data_1d _audit_creation_method SHELXL-2013 # start Validation Reply Form _vrf_PLAT201_1d ; PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 18 Why ? RESPONSE: All disordered atoms both major and minor components were refined as isotropic. ; # end Validation Reply Form _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H43 Br Fe N O2 P2, B F4, 2(C4 H8 O)' _chemical_formula_sum 'C44 H59 B Br F4 Fe N O4 P2' _chemical_formula_weight 950.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 12.668(4) _cell_length_b 13.157(4) _cell_length_c 14.033(5) _cell_angle_alpha 91.596(8) _cell_angle_beta 108.974(7) _cell_angle_gamma 95.657(7) _cell_volume 2196.6(12) _cell_formula_units_Z 2 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9940 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 27.53 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_F_000 988 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.140 _exptl_absorpt_coefficient_mu 1.385 _shelx_estimated_absorpt_T_min 0.789 _shelx_estimated_absorpt_T_max 0.830 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6627 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'sealed tube with Bruker Triumph monochromator' _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 36754 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.538 _diffrn_reflns_theta_max 27.589 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.893 _diffrn_reflns_point_group_measured_fraction_full 0.920 _reflns_number_total 18201 _reflns_number_gt 14716 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.825 _reflns_Friedel_fraction_max 0.807 _reflns_Friedel_fraction_full 0.851 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.5478P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 5859 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.034(5) _chemical_absolute_configuration 'ad' _refine_ls_number_reflns 18201 _refine_ls_number_parameters 1027 _refine_ls_number_restraints 398 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.1152 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1A Fe 0.99964(7) 0.99757(6) 1.00433(6) 0.0234(2) Uani 1 1 d D . . . . Br1A Br 1.00092(7) 1.18567(6) 1.01430(7) 0.0313(3) Uani 0.774(3) 1 d . . P A 1 Br1C Br 1.0016(3) 0.9687(3) 1.1793(3) 0.0405(10) Uiso 0.226(3) 1 d . . P A 2 C11A C 1.0016(8) 1.0016(7) 1.1310(7) 0.033(2) Uani 0.774(3) 1 d D . P A 1 O1A O 1.0052(6) 1.0052(7) 1.2123(5) 0.0441(17) Uani 0.774(3) 1 d D . P A 1 C11C C 0.9956(17) 1.1306(8) 1.0233(17) 0.023(4) Uiso 0.226(3) 1 d D . P A 2 O1C O 0.979(2) 1.2131(9) 1.026(2) 0.052(8) Uiso 0.226(3) 1 d D . P A 2 P1A P 1.18779(14) 1.00536(12) 1.06436(12) 0.0251(3) Uani 1 1 d . . . . . P2A P 0.80936(14) 0.96030(12) 0.94287(12) 0.0251(3) Uani 1 1 d . . . . . O2A O 1.0148(5) 1.0260(4) 0.8021(4) 0.0437(13) Uani 1 1 d . . . . . N1A N 1.0013(4) 0.8463(4) 0.9892(4) 0.0264(11) Uani 1 1 d . . . . . C1A C 0.7978(6) 0.8205(5) 0.9205(6) 0.0335(16) Uani 1 1 d . . . . . H1AA H 0.7521 0.7869 0.9586 0.040 Uiso 1 1 calc R U . . . H1AB H 0.7593 0.8015 0.8478 0.040 Uiso 1 1 calc R U . . . C2A C 0.9108(5) 0.7842(5) 0.9527(5) 0.0307(13) Uani 1 1 d . . . . . H2AA H 0.9164 0.7130 0.9460 0.037 Uiso 1 1 calc R U . . . C3A C 1.1110(4) 0.8018(4) 1.0069(4) 0.0286(11) Uani 1 1 d . . . . . H3AA H 1.1278 0.8022 0.9420 0.034 Uiso 1 1 calc R U . . . C4A C 1.2048(5) 0.8706(4) 1.0849(4) 0.0270(13) Uani 1 1 d . . . . . H4AA H 1.2783 0.8561 1.0804 0.032 Uiso 1 1 calc R U . . . H4AB H 1.2039 0.8560 1.1535 0.032 Uiso 1 1 calc R U . . . C5A C 1.1095(5) 0.6919(4) 1.0388(5) 0.0333(12) Uani 1 1 d . . . . . C6A C 1.1299(6) 0.6151(5) 0.9817(6) 0.0493(18) Uani 1 1 d . . . . . H6AA H 1.1451 0.6302 0.9213 0.059 Uiso 1 1 calc R U . . . C7A C 1.1286(8) 0.5150(6) 1.0115(10) 0.073(3) Uani 1 1 d . . . . . H7AA H 1.1439 0.4621 0.9721 0.088 Uiso 1 1 calc R U . . . C8A C 1.1048(8) 0.4929(7) 1.0996(10) 0.073(3) Uani 1 1 d . . . . . H8AA H 1.1024 0.4246 1.1199 0.087 Uiso 1 1 calc R U . . . C9A C 1.0853(7) 0.5681(7) 1.1551(8) 0.064(2) Uani 1 1 d . . . . . H9AA H 1.0702 0.5524 1.2154 0.077 Uiso 1 1 calc R U . . . C10A C 1.0865(6) 0.6682(5) 1.1276(6) 0.0423(15) Uani 1 1 d . . . . . H10A H 1.0719 0.7204 1.1682 0.051 Uiso 1 1 calc R U . . . C12A C 1.0059(5) 1.0113(4) 0.8719(5) 0.0263(13) Uani 1 1 d . . . . . C21A C 1.2628(6) 1.0480(5) 0.9797(5) 0.0277(14) Uani 1 1 d . . . . . C22A C 1.2667(7) 1.1510(6) 0.9600(6) 0.0418(17) Uani 1 1 d . . . . . H22A H 1.2355 1.1970 0.9939 0.050 Uiso 1 1 calc R U . . . C23A C 1.3165(7) 1.1866(6) 0.8902(6) 0.048(2) Uani 1 1 d . . . . . H23A H 1.3177 1.2567 0.8757 0.058 Uiso 1 1 calc R U . . . C24A C 1.3642(7) 1.1205(7) 0.8419(6) 0.048(2) Uani 1 1 d . . . . . H24A H 1.3986 1.1451 0.7948 0.058 Uiso 1 1 calc R U . . . C25A C 1.3613(7) 1.0194(7) 0.8626(6) 0.0460(19) Uani 1 1 d . . . . . H25A H 1.3939 0.9739 0.8295 0.055 Uiso 1 1 calc R U . . . C26A C 1.3110(6) 0.9825(6) 0.9314(5) 0.0356(16) Uani 1 1 d . . . . . H26A H 1.3099 0.9122 0.9453 0.043 Uiso 1 1 calc R U . . . C31A C 1.2727(6) 1.0703(5) 1.1861(5) 0.0334(15) Uani 1 1 d . . . . . C32A C 1.2344(7) 1.1474(6) 1.2309(6) 0.0456(19) Uani 1 1 d . . . . . H32A H 1.1641 1.1702 1.1959 0.055 Uiso 1 1 calc R U . . . C33A C 1.2963(7) 1.1916(6) 1.3251(6) 0.0463(18) Uani 1 1 d . . . . . H33A H 1.2677 1.2431 1.3552 0.056 Uiso 1 1 calc R U . . . C34A C 1.3990(7) 1.1612(6) 1.3752(5) 0.0428(18) Uani 1 1 d . . . . . H34A H 1.4425 1.1921 1.4399 0.051 Uiso 1 1 calc R U . . . C35A C 1.4391(7) 1.0854(7) 1.3310(6) 0.0488(19) Uani 1 1 d . . . . . H35A H 1.5101 1.0634 1.3654 0.059 Uiso 1 1 calc R U . . . C36A C 1.3748(6) 1.0412(6) 1.2358(5) 0.0418(17) Uani 1 1 d . . . . . H36A H 1.4032 0.9899 1.2052 0.050 Uiso 1 1 calc R U . . . C41A C 0.7354(5) 1.0000(4) 0.8159(5) 0.0431(18) Uani 1 1 d D . . . . H41A H 0.7736 0.9670 0.7731 0.052 Uiso 1 1 calc R U . . . C42A C 0.7543(7) 1.1120(4) 0.7989(5) 0.053(2) Uani 1 1 d D . . . . H42A H 0.8359 1.1352 0.8243 0.064 Uiso 1 1 calc R U . . . H42B H 0.7179 1.1520 0.8377 0.064 Uiso 1 1 calc R U . . . C43A C 0.7073(6) 1.1324(5) 0.6884(5) 0.054(2) Uani 1 1 d D . . . . H43A H 0.7115 1.2073 0.6820 0.065 Uiso 1 1 calc R U . . . H43B H 0.7550 1.1048 0.6526 0.065 Uiso 1 1 calc R U . . . C44A C 0.5878(6) 1.0862(6) 0.6378(5) 0.066(3) Uani 1 1 d D . . . . H44A H 0.5375 1.1260 0.6612 0.079 Uiso 1 1 calc R U . . . H44B H 0.5680 1.0917 0.5640 0.079 Uiso 1 1 calc R U . . . C45A C 0.5676(7) 0.9773(5) 0.6582(6) 0.073(3) Uani 1 1 d D . . . . H45A H 0.6017 0.9352 0.6189 0.087 Uiso 1 1 calc R U . . . H45B H 0.4856 0.9561 0.6336 0.087 Uiso 1 1 calc R U . . . C46A C 0.6143(4) 0.9542(5) 0.7689(5) 0.0433(19) Uani 1 1 d D . . . . H46A H 0.5684 0.9824 0.8063 0.052 Uiso 1 1 calc R U . . . H46B H 0.6093 0.8792 0.7745 0.052 Uiso 1 1 calc R U . . . C51A C 0.7444(9) 0.9781(8) 1.0414(10) 0.029(3) Uiso 0.493(12) 1 d D . P B 1 H51A H 0.7929 0.9446 1.1004 0.035 Uiso 0.493(12) 1 calc R U P B 1 C52A C 0.7532(11) 1.0882(8) 1.0806(11) 0.045(4) Uiso 0.493(12) 1 d D . P B 1 H52A H 0.7044 1.1266 1.0272 0.054 Uiso 0.493(12) 1 calc R U P B 1 H52B H 0.8316 1.1201 1.0966 0.054 Uiso 0.493(12) 1 calc R U P B 1 C53A C 0.7189(11) 1.0955(10) 1.1742(10) 0.068(5) Uiso 0.493(12) 1 d D . P B 1 H53A H 0.7752 1.0671 1.2308 0.082 Uiso 0.493(12) 1 calc R U P B 1 H53B H 0.7183 1.1685 1.1931 0.082 Uiso 0.493(12) 1 calc R U P B 1 C54A C 0.6044(11) 1.0388(9) 1.1590(11) 0.060(4) Uiso 0.493(12) 1 d D . P B 1 H54A H 0.5893 1.0395 1.2239 0.072 Uiso 0.493(12) 1 calc R U P B 1 H54B H 0.5462 1.0740 1.1104 0.072 Uiso 0.493(12) 1 calc R U P B 1 C55A C 0.5974(10) 0.9309(8) 1.1201(9) 0.038(3) Uiso 0.493(12) 1 d D . P B 1 H55A H 0.5202 0.8971 1.1070 0.046 Uiso 0.493(12) 1 calc R U P B 1 H55B H 0.6493 0.8937 1.1724 0.046 Uiso 0.493(12) 1 calc R U P B 1 C56A C 0.6271(9) 0.9235(8) 1.0230(8) 0.035(3) Uiso 0.493(12) 1 d D . P B 1 H56A H 0.6245 0.8508 1.0015 0.042 Uiso 0.493(12) 1 calc R U P B 1 H56B H 0.5717 0.9554 0.9685 0.042 Uiso 0.493(12) 1 calc R U P B 1 C51C C 0.7094(12) 0.9909(7) 1.0110(8) 0.028(3) Uiso 0.507(12) 1 d D . P B 2 H51B H 0.6323 0.9815 0.9599 0.034 Uiso 0.507(12) 1 calc R U P B 2 C52C C 0.7331(9) 1.1025(6) 1.0490(9) 0.020(3) Uiso 0.507(12) 1 d D . P B 2 H52C H 0.8136 1.1175 1.0894 0.024 Uiso 0.507(12) 1 calc R U P B 2 H52D H 0.7180 1.1456 0.9905 0.024 Uiso 0.507(12) 1 calc R U P B 2 C53C C 0.6635(10) 1.1308(7) 1.1127(8) 0.034(3) Uiso 0.507(12) 1 d D . P B 2 H53C H 0.5848 1.1316 1.0685 0.041 Uiso 0.507(12) 1 calc R U P B 2 H53D H 0.6917 1.2008 1.1440 0.041 Uiso 0.507(12) 1 calc R U P B 2 C54C C 0.6657(15) 1.0587(9) 1.1948(9) 0.062(5) Uiso 0.507(12) 1 d D . P B 2 H54C H 0.7417 1.0663 1.2460 0.074 Uiso 0.507(12) 1 calc R U P B 2 H54D H 0.6119 1.0766 1.2286 0.074 Uiso 0.507(12) 1 calc R U P B 2 C55C C 0.6356(15) 0.9506(9) 1.1529(12) 0.068(6) Uiso 0.507(12) 1 d D . P B 2 H55C H 0.5561 0.9415 1.1087 0.081 Uiso 0.507(12) 1 calc R U P B 2 H55D H 0.6427 0.9052 1.2092 0.081 Uiso 0.507(12) 1 calc R U P B 2 C56C C 0.7087(13) 0.9179(8) 1.0925(10) 0.054(5) Uiso 0.507(12) 1 d D . P B 2 H56C H 0.7865 0.9162 1.1386 0.065 Uiso 0.507(12) 1 calc R U P B 2 H56D H 0.6797 0.8480 1.0611 0.065 Uiso 0.507(12) 1 calc R U P B 2 Fe1B Fe 0.32581(7) 0.47639(6) 0.61366(6) 0.0230(2) Uani 1 1 d . . . . . Br1B Br 0.32408(6) 0.28870(4) 0.61362(5) 0.03481(17) Uani 1 1 d . . . . . P1B P 0.13655(14) 0.47530(12) 0.56553(12) 0.0260(4) Uani 1 1 d . . . . . P2B P 0.51631(15) 0.51231(12) 0.67739(12) 0.0262(4) Uani 1 1 d . . . . . O1B O 0.3159(4) 0.4578(4) 0.8209(4) 0.0424(12) Uani 1 1 d . . . . . O2B O 0.3178(4) 0.4495(4) 0.4016(3) 0.0376(11) Uani 1 1 d . . . . . N1B N 0.3284(4) 0.6269(4) 0.6014(4) 0.0261(10) Uani 1 1 d . . . . . C1B C 0.5244(6) 0.6521(5) 0.6989(6) 0.0321(15) Uani 1 1 d . . . . . H1BA H 0.5400 0.6699 0.7716 0.039 Uiso 1 1 calc R U . . . H1BB H 0.5866 0.6860 0.6790 0.039 Uiso 1 1 calc R U . . . C2B C 0.4181(5) 0.6884(4) 0.6397(5) 0.0282(13) Uani 1 1 d . . . . . H2BA H 0.4159 0.7593 0.6297 0.034 Uiso 1 1 calc R U . . . C3B C 0.2218(5) 0.6646(4) 0.5350(4) 0.0314(11) Uani 1 1 d . . . . . H3BA H 0.2087 0.6374 0.4643 0.038 Uiso 1 1 calc R U . . . C4B C 0.1284(6) 0.6128(5) 0.5688(5) 0.0335(14) Uani 1 1 d . . . . . H4BA H 0.0544 0.6277 0.5232 0.040 Uiso 1 1 calc R U . . . H4BB H 0.1371 0.6388 0.6382 0.040 Uiso 1 1 calc R U . . . C5B C 0.2226(5) 0.7800(4) 0.5333(5) 0.0314(12) Uani 1 1 d . . . . . C6B C 0.2345(6) 0.8278(5) 0.4486(6) 0.0457(15) Uani 1 1 d . . . . . H6BA H 0.2432 0.7878 0.3947 0.055 Uiso 1 1 calc R U . . . C7B C 0.2338(7) 0.9295(6) 0.4430(6) 0.052(2) Uani 1 1 d . . . . . H7BA H 0.2419 0.9606 0.3851 0.063 Uiso 1 1 calc R U . . . C8B C 0.2214(7) 0.9902(6) 0.5205(7) 0.056(2) Uani 1 1 d . . . . . H8BA H 0.2217 1.0622 0.5166 0.067 Uiso 1 1 calc R U . . . C9B C 0.2084(8) 0.9430(6) 0.6038(7) 0.059(2) Uani 1 1 d . . . . . H9BA H 0.1978 0.9830 0.6566 0.071 Uiso 1 1 calc R U . . . C10B C 0.2108(7) 0.8382(6) 0.6112(6) 0.0511(19) Uani 1 1 d . . . . . H10B H 0.2044 0.8070 0.6696 0.061 Uiso 1 1 calc R U . . . C11B C 0.3221(6) 0.4717(5) 0.7429(5) 0.0274(14) Uani 1 1 d . . . . . C12B C 0.3231(6) 0.4615(5) 0.4829(5) 0.0312(15) Uani 1 1 d . . . . . C21B C 0.0521(6) 0.4193(5) 0.4402(5) 0.0320(15) Uani 1 1 d . . . . . C22B C 0.0804(7) 0.3316(6) 0.4041(6) 0.051(2) Uani 1 1 d . . . . . H22B H 0.1454 0.3023 0.4424 0.061 Uiso 1 1 calc R U . . . C23B C 0.0116(8) 0.2854(7) 0.3092(7) 0.065(3) Uani 1 1 d . . . . . H23B H 0.0298 0.2240 0.2843 0.078 Uiso 1 1 calc R U . . . C24B C -0.0801(7) 0.3277(7) 0.2535(6) 0.051(2) Uani 1 1 d . . . . . H24B H -0.1244 0.2968 0.1891 0.061 Uiso 1 1 calc R U . . . C25B C -0.1092(8) 0.4142(7) 0.2891(6) 0.058(2) Uani 1 1 d . . . . . H25B H -0.1741 0.4427 0.2493 0.070 Uiso 1 1 calc R U . . . C26B C -0.0456(7) 0.4613(6) 0.3822(6) 0.0503(19) Uani 1 1 d . . . . . H26B H -0.0672 0.5210 0.4069 0.060 Uiso 1 1 calc R U . . . C31B C 0.0623(6) 0.4241(5) 0.6487(5) 0.0297(14) Uani 1 1 d . . . . . C32B C 0.0662(7) 0.3241(6) 0.6725(7) 0.050(2) Uani 1 1 d . . . . . H32B H 0.1065 0.2811 0.6450 0.060 Uiso 1 1 calc R U . . . C33B C 0.0107(8) 0.2856(7) 0.7370(8) 0.060(3) Uani 1 1 d . . . . . H33B H 0.0107 0.2153 0.7508 0.072 Uiso 1 1 calc R U . . . C34B C -0.0430(7) 0.3460(7) 0.7801(6) 0.047(2) Uani 1 1 d . . . . . H34B H -0.0782 0.3191 0.8258 0.056 Uiso 1 1 calc R U . . . C35B C -0.0466(8) 0.4459(7) 0.7580(7) 0.051(2) Uani 1 1 d . . . . . H35B H -0.0849 0.4885 0.7883 0.062 Uiso 1 1 calc R U . . . C36B C 0.0050(7) 0.4865(6) 0.6916(6) 0.0452(19) Uani 1 1 d . . . . . H36B H 0.0012 0.5561 0.6757 0.054 Uiso 1 1 calc R U . . . C41B C 0.6134(11) 0.4843(6) 0.6101(7) 0.034(3) Uiso 0.595(12) 1 d D . P C 1 H41B H 0.6909 0.4953 0.6605 0.041 Uiso 0.595(12) 1 calc R U P C 1 C42B C 0.5927(11) 0.3727(6) 0.5716(11) 0.031(4) Uiso 0.595(12) 1 d D . P C 1 H42C H 0.6038 0.3288 0.6294 0.037 Uiso 0.595(12) 1 calc R U P C 1 H42D H 0.5140 0.3571 0.5264 0.037 Uiso 0.595(12) 1 calc R U P C 1 C43B C 0.6713(10) 0.3488(7) 0.5148(8) 0.044(3) Uiso 0.595(12) 1 d D . P C 1 H43C H 0.7491 0.3540 0.5626 0.053 Uiso 0.595(12) 1 calc R U P C 1 H43D H 0.6506 0.2776 0.4850 0.053 Uiso 0.595(12) 1 calc R U P C 1 C44B C 0.6667(11) 0.4209(7) 0.4320(7) 0.046(3) Uiso 0.595(12) 1 d D . P C 1 H44C H 0.7230 0.4060 0.4000 0.055 Uiso 0.595(12) 1 calc R U P C 1 H44D H 0.5915 0.4092 0.3796 0.055 Uiso 0.595(12) 1 calc R U P C 1 C45B C 0.6891(10) 0.5302(6) 0.4713(8) 0.042(3) Uiso 0.595(12) 1 d D . P C 1 H45C H 0.6802 0.5746 0.4140 0.050 Uiso 0.595(12) 1 calc R U P C 1 H45D H 0.7679 0.5439 0.5169 0.050 Uiso 0.595(12) 1 calc R U P C 1 C46B C 0.6107(9) 0.5579(6) 0.5284(7) 0.037(3) Uiso 0.595(12) 1 d D . P C 1 H46C H 0.6343 0.6286 0.5592 0.044 Uiso 0.595(12) 1 calc R U P C 1 H46D H 0.5331 0.5551 0.4806 0.044 Uiso 0.595(12) 1 calc R U P C 1 C41D C 0.5814(11) 0.4909(10) 0.5745(13) 0.033(4) Uiso 0.405(12) 1 d D . P C 2 H41C H 0.5283 0.5152 0.5118 0.040 Uiso 0.405(12) 1 calc R U P C 2 C42D C 0.5785(16) 0.3773(9) 0.5534(16) 0.051(10) Uiso 0.405(12) 1 d D . P C 2 H42E H 0.4998 0.3453 0.5339 0.062 Uiso 0.405(12) 1 calc R U P C 2 H42F H 0.6219 0.3474 0.6162 0.062 Uiso 0.405(12) 1 calc R U P C 2 C43D C 0.6258(13) 0.3517(10) 0.4709(14) 0.060(5) Uiso 0.405(12) 1 d D . P C 2 H43E H 0.6315 0.2773 0.4676 0.072 Uiso 0.405(12) 1 calc R U P C 2 H43F H 0.5735 0.3685 0.4052 0.072 Uiso 0.405(12) 1 calc R U P C 2 C44D C 0.7403(12) 0.4092(10) 0.4876(14) 0.059(5) Uiso 0.405(12) 1 d D . P C 2 H44E H 0.7954 0.3858 0.5484 0.071 Uiso 0.405(12) 1 calc R U P C 2 H44F H 0.7649 0.3947 0.4290 0.071 Uiso 0.405(12) 1 calc R U P C 2 C45D C 0.7364(13) 0.5214(9) 0.5009(12) 0.049(5) Uiso 0.405(12) 1 d D . P C 2 H45E H 0.6864 0.5452 0.4374 0.059 Uiso 0.405(12) 1 calc R U P C 2 H45F H 0.8127 0.5573 0.5139 0.059 Uiso 0.405(12) 1 calc R U P C 2 C46D C 0.6945(11) 0.5503(9) 0.5876(10) 0.035(4) Uiso 0.405(12) 1 d D . P C 2 H46E H 0.7495 0.5353 0.6525 0.042 Uiso 0.405(12) 1 calc R U P C 2 H46F H 0.6877 0.6246 0.5893 0.042 Uiso 0.405(12) 1 calc R U P C 2 C51B C 0.5848(6) 0.4748(5) 0.8076(5) 0.0209(18) Uiso 0.731(12) 1 d D . P C 1 H51C H 0.5437 0.5056 0.8491 0.025 Uiso 0.731(12) 1 calc R U P C 1 C52B C 0.5736(7) 0.3608(5) 0.8227(5) 0.036(2) Uiso 0.731(12) 1 d D . P C 1 H52E H 0.6184 0.3256 0.7888 0.044 Uiso 0.731(12) 1 calc R U P C 1 H52F H 0.4940 0.3316 0.7928 0.044 Uiso 0.731(12) 1 calc R U P C 1 C53B C 0.6154(8) 0.3452(7) 0.9354(6) 0.041(3) Uiso 0.731(12) 1 d D . P C 1 H53E H 0.5674 0.3773 0.9680 0.049 Uiso 0.731(12) 1 calc R U P C 1 H53F H 0.6093 0.2710 0.9458 0.049 Uiso 0.731(12) 1 calc R U P C 1 C54B C 0.7363(8) 0.3912(8) 0.9844(7) 0.059(4) Uiso 0.731(12) 1 d D . P C 1 H54E H 0.7596 0.3826 1.0579 0.071 Uiso 0.731(12) 1 calc R U P C 1 H54F H 0.7854 0.3545 0.9565 0.071 Uiso 0.731(12) 1 calc R U P C 1 C55B C 0.7507(8) 0.5025(6) 0.9665(6) 0.047(3) Uiso 0.731(12) 1 d D . P C 1 H55E H 0.8314 0.5288 0.9942 0.057 Uiso 0.731(12) 1 calc R U P C 1 H55F H 0.7101 0.5406 1.0028 0.057 Uiso 0.731(12) 1 calc R U P C 1 C56B C 0.7063(7) 0.5216(8) 0.8542(6) 0.045(4) Uiso 0.731(12) 1 d D . P C 1 H56E H 0.7114 0.5962 0.8457 0.054 Uiso 0.731(12) 1 calc R U P C 1 H56F H 0.7531 0.4912 0.8191 0.054 Uiso 0.731(12) 1 calc R U P C 1 C51D C 0.6175(15) 0.4616(15) 0.7877(11) 0.034(6) Uiso 0.269(12) 1 d D . P C 2 H51D H 0.6510 0.4085 0.7578 0.041 Uiso 0.269(12) 1 calc R U P C 2 C52D C 0.5657(13) 0.4036(18) 0.8567(16) 0.056(8) Uiso 0.269(12) 1 d D . P C 2 H52G H 0.5358 0.4520 0.8940 0.067 Uiso 0.269(12) 1 calc R U P C 2 H52H H 0.5025 0.3534 0.8159 0.067 Uiso 0.269(12) 1 calc R U P C 2 C53D C 0.6537(18) 0.3481(15) 0.9310(17) 0.053(8) Uiso 0.269(12) 1 d D . P C 2 H53G H 0.6195 0.3122 0.9768 0.063 Uiso 0.269(12) 1 calc R U P C 2 H53H H 0.6787 0.2960 0.8934 0.063 Uiso 0.269(12) 1 calc R U P C 2 C54D C 0.754(2) 0.420(2) 0.9929(14) 0.11(2) Uiso 0.269(12) 1 d D . P C 2 H54G H 0.7315 0.4654 1.0388 0.136 Uiso 0.269(12) 1 calc R U P C 2 H54H H 0.8124 0.3804 1.0349 0.136 Uiso 0.269(12) 1 calc R U P C 2 C55D C 0.8023(12) 0.4846(15) 0.9282(14) 0.038(6) Uiso 0.269(12) 1 d D . P C 2 H55G H 0.8410 0.4409 0.8948 0.045 Uiso 0.269(12) 1 calc R U P C 2 H55H H 0.8595 0.5378 0.9721 0.045 Uiso 0.269(12) 1 calc R U P C 2 C56D C 0.7172(17) 0.5369(15) 0.8475(18) 0.057(12) Uiso 0.269(12) 1 d D . P C 2 H56G H 0.6907 0.5924 0.8798 0.068 Uiso 0.269(12) 1 calc R U P C 2 H56H H 0.7538 0.5680 0.8011 0.068 Uiso 0.269(12) 1 calc R U P C 2 F1 F 0.4157(7) 0.7986(6) 0.8366(6) 0.058(3) Uiso 0.527(11) 1 d D . P D 1 F2 F 0.2799(7) 0.6678(6) 0.8171(6) 0.061(2) Uiso 0.527(11) 1 d D . P D 1 F3 F 0.3655(7) 0.7503(5) 0.9702(6) 0.043(2) Uiso 0.527(11) 1 d D . P D 1 F4 F 0.4587(7) 0.6458(5) 0.9027(7) 0.052(2) Uiso 0.527(11) 1 d D . P D 1 B1 B 0.3782(9) 0.7165(8) 0.8816(8) 0.036(3) Uiso 0.527(11) 1 d D . P D 1 F1A F 0.4945(9) 0.8088(7) 0.8906(8) 0.061(3) Uiso 0.473(11) 1 d D . P D 2 F2A F 0.3395(8) 0.6947(8) 0.8373(7) 0.073(3) Uiso 0.473(11) 1 d D . P D 2 F3A F 0.4110(9) 0.7555(7) 1.0023(7) 0.045(2) Uiso 0.473(11) 1 d D . P D 2 F4A F 0.5028(8) 0.6509(7) 0.9429(8) 0.060(3) Uiso 0.473(11) 1 d D . P D 2 B1A B 0.4341(10) 0.7266(8) 0.9173(8) 0.029(3) Uiso 0.473(11) 1 d D . P D 2 F5 F 0.9452(9) 0.8134(7) 0.7560(7) 0.084(3) Uiso 0.525(11) 1 d D . P E 1 F6 F 0.8274(9) 0.6662(6) 0.7269(7) 0.060(3) Uiso 0.525(11) 1 d D . P E 1 F7 F 0.7658(8) 0.8001(7) 0.6521(8) 0.082(3) Uiso 0.525(11) 1 d D . P E 1 F8 F 0.8868(8) 0.7219(6) 0.6002(6) 0.050(2) Uiso 0.525(11) 1 d D . P E 1 B2 B 0.8610(9) 0.7506(7) 0.6841(7) 0.031(3) Uiso 0.525(11) 1 d D . P E 1 F5A F 1.0253(9) 0.8097(8) 0.7662(8) 0.088(4) Uiso 0.475(11) 1 d D . P E 2 F6A F 0.8980(9) 0.6754(6) 0.7631(7) 0.060(3) Uiso 0.475(11) 1 d D . P E 2 F7A F 0.8408(9) 0.8253(8) 0.6983(9) 0.071(4) Uiso 0.475(11) 1 d D . P E 2 F8A F 0.9289(9) 0.7257(7) 0.6199(6) 0.050(3) Uiso 0.475(11) 1 d D . P E 2 B2A B 0.9230(11) 0.7576(9) 0.7119(9) 0.046(4) Uiso 0.475(11) 1 d D . P E 2 O1S O 0.5882(6) 0.4009(9) 1.1678(6) 0.107(3) Uani 1 1 d D . . . . C1S C 0.4990(10) 0.3243(7) 1.1675(8) 0.093(4) Uani 1 1 d D . . . . H1SA H 0.5191 0.2894 1.2315 0.112 Uiso 1 1 calc R U . . . H1SB H 0.4834 0.2725 1.1107 0.112 Uiso 1 1 calc R U . . . C2S C 0.3991(9) 0.3809(8) 1.1559(10) 0.100(5) Uani 1 1 d D . . . . H2SA H 0.3286 0.3373 1.1183 0.120 Uiso 1 1 calc R U . . . H2SB H 0.3957 0.4033 1.2227 0.120 Uiso 1 1 calc R U . . . C3S C 0.4161(8) 0.4678(10) 1.1001(8) 0.101(5) Uani 1 1 d D . . . . H3SA H 0.3770 0.5253 1.1137 0.121 Uiso 1 1 calc R U . . . H3SB H 0.3899 0.4496 1.0266 0.121 Uiso 1 1 calc R U . . . C4S C 0.5404(9) 0.4935(8) 1.1405(12) 0.105(5) Uani 1 1 d D . . . . H4SA H 0.5679 0.5250 1.0885 0.126 Uiso 1 1 calc R U . . . H4SB H 0.5616 0.5426 1.2002 0.126 Uiso 1 1 calc R U . . . O2S O 0.7393(7) 1.0753(11) 0.4507(8) 0.123(4) Uani 1 1 d . . . . . C5S C 0.8360(10) 1.1522(12) 0.4612(10) 0.105(5) Uani 1 1 d . . . . . H5SA H 0.8225 1.1928 0.4009 0.126 Uiso 1 1 calc R U . . . H5SB H 0.8521 1.1990 0.5218 0.126 Uiso 1 1 calc R U . . . C6S C 0.9284(9) 1.0892(10) 0.4709(10) 0.091(4) Uani 1 1 d . . . . . H6SA H 0.9321 1.0687 0.4037 0.110 Uiso 1 1 calc R U . . . H6SB H 1.0014 1.1270 0.5118 0.110 Uiso 1 1 calc R U . . . C7S C 0.9017(12) 1.0020(10) 0.5202(11) 0.101(4) Uani 1 1 d . . . . . H7SA H 0.9250 1.0165 0.5942 0.121 Uiso 1 1 calc R U . . . H7SB H 0.9372 0.9423 0.5056 0.121 Uiso 1 1 calc R U . . . C8S C 0.7801(12) 0.9855(13) 0.4750(13) 0.117(5) Uani 1 1 d . . . . . H8SA H 0.7592 0.9388 0.4137 0.140 Uiso 1 1 calc R U . . . H8SB H 0.7470 0.9533 0.5233 0.140 Uiso 1 1 calc R U . . . O3S O 0.8935(10) 0.7890(9) 1.1970(8) 0.075(4) Uiso 0.525(11) 1 d D . P F 1 C9S C 0.9222(16) 0.8207(12) 1.3019(10) 0.075(6) Uiso 0.525(11) 1 d D . P F 1 H9SA H 0.8833 0.8804 1.3102 0.091 Uiso 0.525(11) 1 calc R U P F 1 H9SB H 1.0042 0.8396 1.3326 0.091 Uiso 0.525(11) 1 calc R U P F 1 C10S C 0.8840(18) 0.7302(14) 1.3498(10) 0.087(7) Uiso 0.525(11) 1 d D . P F 1 H10C H 0.9457 0.6871 1.3763 0.105 Uiso 0.525(11) 1 calc R U P F 1 H10D H 0.8591 0.7528 1.4062 0.105 Uiso 0.525(11) 1 calc R U P F 1 C11S C 0.792(2) 0.674(2) 1.2712(14) 0.142(17) Uiso 0.525(11) 1 d D . P F 1 H11A H 0.7193 0.6958 1.2712 0.171 Uiso 0.525(11) 1 calc R U P F 1 H11B H 0.7907 0.5997 1.2796 0.171 Uiso 0.525(11) 1 calc R U P F 1 C12S C 0.8140(14) 0.7003(11) 1.1765(10) 0.063(5) Uiso 0.525(11) 1 d D . P F 1 H12A H 0.8438 0.6424 1.1509 0.076 Uiso 0.525(11) 1 calc R U P F 1 H12B H 0.7433 0.7134 1.1243 0.076 Uiso 0.525(11) 1 calc R U P F 1 O3X O 0.9703(9) 0.7052(11) 1.3142(11) 0.099(5) Uiso 0.475(11) 1 d D . P F 2 C9X C 0.9406(11) 0.7865(13) 1.3677(14) 0.077(6) Uiso 0.475(11) 1 d D . P F 2 H9XA H 0.9656 0.8540 1.3481 0.093 Uiso 0.475(11) 1 calc R U P F 2 H9XB H 0.9754 0.7830 1.4415 0.093 Uiso 0.475(11) 1 calc R U P F 2 C10X C 0.8151(12) 0.7698(15) 1.3375(16) 0.095(7) Uiso 0.475(11) 1 d D . P F 2 H10E H 0.7921 0.7520 1.3965 0.114 Uiso 0.475(11) 1 calc R U P F 2 H10F H 0.7826 0.8329 1.3113 0.114 Uiso 0.475(11) 1 calc R U P F 2 C11X C 0.7758(10) 0.6874(12) 1.2603(11) 0.040(4) Uiso 0.475(11) 1 d D . P F 2 H11C H 0.7097 0.7038 1.2045 0.048 Uiso 0.475(11) 1 calc R U P F 2 H11D H 0.7557 0.6229 1.2883 0.048 Uiso 0.475(11) 1 calc R U P F 2 C12X C 0.8745(12) 0.6796(13) 1.2254(11) 0.067(5) Uiso 0.475(11) 1 d D . P F 2 H12C H 0.8735 0.6094 1.1977 0.081 Uiso 0.475(11) 1 calc R U P F 2 H12D H 0.8746 0.7282 1.1728 0.081 Uiso 0.475(11) 1 calc R U P F 2 O4S O 0.4000(9) 0.6939(7) 0.3949(8) 0.051(3) Uiso 0.564(19) 1 d D . P G 1 C13S C 0.4846(14) 0.7801(10) 0.4271(10) 0.054(4) Uiso 0.564(19) 1 d D . P G 1 H13A H 0.5412 0.7687 0.4925 0.065 Uiso 0.564(19) 1 calc R U P G 1 H13B H 0.4505 0.8430 0.4351 0.065 Uiso 0.564(19) 1 calc R U P G 1 C14S C 0.5381(12) 0.7902(11) 0.3468(10) 0.057(5) Uiso 0.564(19) 1 d D . P G 1 H14A H 0.5442 0.8623 0.3288 0.068 Uiso 0.564(19) 1 calc R U P G 1 H14B H 0.6145 0.7683 0.3708 0.068 Uiso 0.564(19) 1 calc R U P G 1 C15S C 0.4680(15) 0.7259(11) 0.2605(8) 0.063(4) Uiso 0.564(19) 1 d D . P G 1 H15A H 0.5136 0.6941 0.2250 0.076 Uiso 0.564(19) 1 calc R U P G 1 H15B H 0.4139 0.7652 0.2125 0.076 Uiso 0.564(19) 1 calc R U P G 1 C16S C 0.4089(10) 0.6471(8) 0.3056(8) 0.045(3) Uiso 0.564(19) 1 d D . P G 1 H16A H 0.3333 0.6232 0.2575 0.053 Uiso 0.564(19) 1 calc R U P G 1 H16B H 0.4521 0.5875 0.3220 0.053 Uiso 0.564(19) 1 calc R U P G 1 O4X O 0.4474(13) 0.6780(9) 0.4259(9) 0.050(4) Uiso 0.436(19) 1 d D . P G 2 C13X C 0.524(2) 0.7687(15) 0.4369(13) 0.084(9) Uiso 0.436(19) 1 d D . P G 2 H13C H 0.6018 0.7511 0.4518 0.101 Uiso 0.436(19) 1 calc R U P G 2 H13D H 0.5219 0.8155 0.4926 0.101 Uiso 0.436(19) 1 calc R U P G 2 C14X C 0.487(2) 0.8181(14) 0.3383(14) 0.093(8) Uiso 0.436(19) 1 d D . P G 2 H14C H 0.4409 0.8738 0.3424 0.112 Uiso 0.436(19) 1 calc R U P G 2 H14D H 0.5524 0.8473 0.3206 0.112 Uiso 0.436(19) 1 calc R U P G 2 C15X C 0.421(3) 0.7392(18) 0.2638(11) 0.094(9) Uiso 0.436(19) 1 d D . P G 2 H15C H 0.4681 0.7066 0.2305 0.113 Uiso 0.436(19) 1 calc R U P G 2 H15D H 0.3591 0.7671 0.2117 0.113 Uiso 0.436(19) 1 calc R U P G 2 C16X C 0.376(3) 0.665(2) 0.3233(16) 0.147(15) Uiso 0.436(19) 1 d D . P G 2 H16C H 0.2988 0.6777 0.3185 0.177 Uiso 0.436(19) 1 calc R U P G 2 H16D H 0.3738 0.5945 0.2964 0.177 Uiso 0.436(19) 1 calc R U P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1A 0.0313(5) 0.0176(4) 0.0204(4) 0.0027(3) 0.0075(3) 0.0008(4) Br1A 0.0402(6) 0.0167(5) 0.0368(5) 0.0034(4) 0.0117(4) 0.0046(4) C11A 0.043(5) 0.032(4) 0.031(4) 0.016(4) 0.018(4) 0.007(4) O1A 0.057(5) 0.046(4) 0.028(4) 0.006(3) 0.012(3) 0.006(3) P1A 0.0333(9) 0.0200(7) 0.0198(7) 0.0016(6) 0.0067(6) 0.0003(6) P2A 0.0302(9) 0.0197(8) 0.0269(8) 0.0045(7) 0.0116(7) 0.0018(6) O2A 0.050(3) 0.044(3) 0.029(3) -0.003(2) 0.003(2) 0.002(2) N1A 0.033(3) 0.021(2) 0.026(2) 0.0043(19) 0.010(2) 0.0044(18) C1A 0.036(4) 0.019(3) 0.044(4) 0.001(3) 0.012(3) -0.002(3) C2A 0.036(3) 0.021(3) 0.032(3) 0.002(2) 0.007(2) 0.001(2) C3A 0.037(3) 0.022(2) 0.027(3) 0.001(2) 0.010(2) 0.004(2) C4A 0.032(3) 0.023(3) 0.028(3) 0.007(2) 0.012(2) 0.003(2) C5A 0.033(3) 0.019(3) 0.043(4) 0.004(3) 0.007(3) 0.005(2) C6A 0.046(4) 0.030(3) 0.067(5) -0.003(3) 0.012(3) 0.006(3) C7A 0.058(5) 0.024(4) 0.121(9) -0.012(5) 0.006(5) 0.013(3) C8A 0.052(6) 0.029(4) 0.113(9) 0.030(5) -0.007(6) -0.002(4) C9A 0.054(5) 0.049(5) 0.082(6) 0.032(5) 0.009(4) -0.002(4) C10A 0.045(4) 0.032(3) 0.051(4) 0.010(3) 0.018(3) -0.001(3) C12A 0.023(3) 0.016(3) 0.039(4) 0.012(3) 0.007(3) 0.003(2) C21A 0.028(3) 0.026(3) 0.024(3) 0.004(3) 0.003(3) -0.005(3) C22A 0.050(4) 0.025(3) 0.047(4) -0.002(3) 0.014(3) -0.003(3) C23A 0.058(5) 0.035(4) 0.052(5) 0.014(4) 0.022(4) -0.008(4) C24A 0.049(5) 0.058(5) 0.038(4) 0.012(4) 0.019(4) -0.011(4) C25A 0.052(5) 0.048(4) 0.040(4) -0.001(4) 0.021(3) -0.005(3) C26A 0.043(4) 0.033(4) 0.034(3) 0.004(3) 0.018(3) -0.002(3) C31A 0.041(4) 0.034(3) 0.020(3) -0.001(3) 0.005(3) -0.005(3) C32A 0.052(4) 0.031(3) 0.040(4) -0.010(3) -0.003(3) 0.009(3) C33A 0.056(4) 0.036(4) 0.040(4) -0.011(3) 0.005(3) 0.009(3) C34A 0.058(5) 0.040(4) 0.024(3) -0.007(3) 0.009(3) -0.003(3) C35A 0.039(4) 0.068(5) 0.030(3) -0.002(3) -0.002(3) 0.008(3) C36A 0.041(4) 0.055(4) 0.027(3) -0.009(3) 0.007(3) 0.013(3) C41A 0.041(4) 0.034(3) 0.047(4) 0.009(3) 0.006(3) -0.002(3) C42A 0.060(5) 0.036(3) 0.054(4) 0.016(3) 0.003(3) 0.006(3) C43A 0.083(6) 0.040(4) 0.033(3) 0.019(3) 0.010(3) 0.010(3) C44A 0.046(4) 0.097(7) 0.044(4) 0.038(4) -0.007(3) 0.022(4) C45A 0.047(4) 0.053(5) 0.080(6) 0.007(4) -0.031(4) 0.002(3) C46A 0.016(3) 0.050(4) 0.054(4) 0.017(3) -0.001(2) -0.004(2) Fe1B 0.0322(5) 0.0163(4) 0.0220(4) 0.0011(4) 0.0113(4) 0.0014(4) Br1B 0.0499(4) 0.0179(3) 0.0383(4) 0.0015(3) 0.0173(3) 0.0022(3) P1B 0.0318(9) 0.0209(8) 0.0261(8) 0.0008(6) 0.0117(7) -0.0008(6) P2B 0.0333(10) 0.0186(8) 0.0294(8) 0.0020(7) 0.0142(7) 0.0021(6) O1B 0.048(3) 0.047(3) 0.030(3) 0.003(2) 0.012(2) -0.001(2) O2B 0.049(3) 0.040(3) 0.025(2) 0.000(2) 0.016(2) -0.001(2) N1B 0.032(2) 0.020(2) 0.026(2) 0.0044(19) 0.011(2) 0.0005(17) C1B 0.030(4) 0.025(3) 0.038(4) 0.001(3) 0.008(3) -0.002(3) C2B 0.037(3) 0.014(2) 0.034(3) 0.001(2) 0.014(3) 0.001(2) C3B 0.041(3) 0.025(2) 0.029(3) 0.000(2) 0.011(2) 0.004(2) C4B 0.038(3) 0.028(3) 0.038(3) 0.005(3) 0.017(3) 0.004(2) C5B 0.034(3) 0.025(3) 0.034(3) 0.003(3) 0.010(3) 0.003(2) C6B 0.051(4) 0.039(4) 0.049(4) 0.008(3) 0.018(3) 0.001(3) C7B 0.055(4) 0.034(4) 0.061(5) 0.020(4) 0.011(3) -0.007(3) C8B 0.056(5) 0.024(4) 0.074(6) 0.006(4) 0.002(4) 0.006(3) C9B 0.078(6) 0.032(4) 0.058(5) -0.008(4) 0.008(4) 0.018(4) C10B 0.076(5) 0.029(3) 0.046(4) 0.004(3) 0.016(4) 0.013(3) C11B 0.030(3) 0.021(3) 0.029(3) 0.001(3) 0.008(3) 0.001(2) C12B 0.034(4) 0.017(3) 0.043(4) 0.000(3) 0.015(3) 0.001(2) C21B 0.033(4) 0.031(3) 0.030(3) 0.001(3) 0.010(3) -0.004(3) C22B 0.049(5) 0.048(5) 0.042(4) -0.012(4) 0.000(3) 0.002(4) C23B 0.074(6) 0.058(5) 0.047(5) -0.022(4) 0.004(4) -0.002(4) C24B 0.059(5) 0.053(5) 0.028(3) -0.008(3) 0.000(3) -0.003(4) C25B 0.060(5) 0.067(5) 0.037(4) 0.003(4) -0.001(4) 0.010(4) C26B 0.059(5) 0.048(4) 0.036(4) 0.005(3) 0.002(3) 0.012(3) C31B 0.033(4) 0.032(4) 0.024(3) 0.003(3) 0.010(3) -0.002(3) C32B 0.059(5) 0.033(4) 0.074(6) 0.018(4) 0.042(5) 0.006(4) C33B 0.066(6) 0.044(5) 0.083(6) 0.031(5) 0.041(5) 0.008(4) C34B 0.043(5) 0.051(5) 0.050(5) 0.019(4) 0.021(4) 0.001(4) C35B 0.062(5) 0.054(5) 0.055(5) 0.011(4) 0.040(4) 0.009(4) C36B 0.056(5) 0.034(4) 0.054(5) 0.011(4) 0.029(4) 0.008(3) O1S 0.072(6) 0.180(11) 0.068(5) -0.006(6) 0.017(4) 0.039(6) C1S 0.154(13) 0.071(7) 0.056(6) -0.016(6) 0.034(7) 0.021(7) C2S 0.118(10) 0.085(8) 0.115(10) -0.053(8) 0.078(8) -0.027(7) C3S 0.065(7) 0.182(15) 0.058(6) -0.005(8) 0.017(5) 0.039(8) C4S 0.095(10) 0.092(9) 0.148(13) 0.009(9) 0.071(10) -0.008(8) O2S 0.060(6) 0.203(13) 0.109(7) -0.015(8) 0.026(5) 0.039(7) C5S 0.074(8) 0.169(14) 0.092(8) 0.042(9) 0.040(6) 0.052(8) C6S 0.063(7) 0.115(10) 0.097(8) 0.028(8) 0.020(6) 0.033(6) C7S 0.120(12) 0.085(8) 0.093(9) 0.005(7) 0.032(8) 0.001(8) C8S 0.081(11) 0.147(15) 0.126(12) -0.038(11) 0.048(9) -0.001(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1A C11A 1.769(8) . ? Fe1A C11C 1.772(10) . ? Fe1A C12A 1.899(7) . ? Fe1A N1A 1.998(5) . ? Fe1A P1A 2.245(2) . ? Fe1A P2A 2.277(2) . ? Fe1A Br1A 2.4732(14) . ? Fe1A Br1C 2.488(5) . ? C11A O1A 1.126(11) . ? C11C O1C 1.128(12) . ? P1A C21A 1.816(7) . ? P1A C4A 1.826(6) . ? P1A C31A 1.829(6) . ? P2A C1A 1.840(7) . ? P2A C41A 1.841(6) . ? P2A C51A 1.845(9) . ? P2A C51C 1.882(10) . ? O2A C12A 1.044(8) . ? N1A C2A 1.286(8) . ? N1A C3A 1.511(7) . ? C1A C2A 1.486(10) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A H2AA 0.9500 . ? C3A C4A 1.522(8) . ? C3A C5A 1.525(7) . ? C3A H3AA 1.0000 . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C5A C6A 1.368(9) . ? C5A C10A 1.405(10) . ? C6A C7A 1.394(12) . ? C6A H6AA 0.9500 . ? C7A C8A 1.397(17) . ? C7A H7AA 0.9500 . ? C8A C9A 1.332(15) . ? C8A H8AA 0.9500 . ? C9A C10A 1.384(10) . ? C9A H9AA 0.9500 . ? C10A H10A 0.9500 . ? C21A C26A 1.384(10) . ? C21A C22A 1.390(10) . ? C22A C23A 1.395(11) . ? C22A H22A 0.9500 . ? C23A C24A 1.384(12) . ? C23A H23A 0.9500 . ? C24A C25A 1.369(12) . ? C24A H24A 0.9500 . ? C25A C26A 1.393(10) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C31A C36A 1.354(10) . ? C31A C32A 1.385(10) . ? C32A C33A 1.375(10) . ? C32A H32A 0.9500 . ? C33A C34A 1.367(11) . ? C33A H33A 0.9500 . ? C34A C35A 1.381(11) . ? C34A H34A 0.9500 . ? C35A C36A 1.394(10) . ? C35A H35A 0.9500 . ? C36A H36A 0.9500 . ? C41A C42A 1.508(5) . ? C41A C46A 1.513(5) . ? C41A H41A 1.0000 . ? C42A C43A 1.512(6) . ? C42A H42A 0.9900 . ? C42A H42B 0.9900 . ? C43A C44A 1.504(6) . ? C43A H43A 0.9900 . ? C43A H43B 0.9900 . ? C44A C45A 1.482(7) . ? C44A H44A 0.9900 . ? C44A H44B 0.9900 . ? C45A C46A 1.523(6) . ? C45A H45A 0.9900 . ? C45A H45B 0.9900 . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? C51A C52A 1.515(6) . ? C51A C56A 1.523(6) . ? C51A H51A 1.0000 . ? C52A C53A 1.517(7) . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C53A C54A 1.511(7) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C54A C55A 1.491(7) . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? C55A C56A 1.530(7) . ? C55A H55A 0.9900 . ? C55A H55B 0.9900 . ? C56A H56A 0.9900 . ? C56A H56B 0.9900 . ? C51C C52C 1.516(6) . ? C51C C56C 1.516(6) . ? C51C H51B 1.0000 . ? C52C C53C 1.507(6) . ? C52C H52C 0.9900 . ? C52C H52D 0.9900 . ? C53C C54C 1.507(7) . ? C53C H53C 0.9900 . ? C53C H53D 0.9900 . ? C54C C55C 1.488(8) . ? C54C H54C 0.9900 . ? C54C H54D 0.9900 . ? C55C C56C 1.526(7) . ? C55C H55C 0.9900 . ? C55C H55D 0.9900 . ? C56C H56C 0.9900 . ? C56C H56D 0.9900 . ? Fe1B C12B 1.829(7) . ? Fe1B C11B 1.833(6) . ? Fe1B N1B 1.990(5) . ? Fe1B P1B 2.268(2) . ? Fe1B P2B 2.279(2) . ? Fe1B Br1B 2.4674(12) . ? P1B C4B 1.822(7) . ? P1B C21B 1.825(7) . ? P1B C31B 1.826(7) . ? P2B C41B 1.834(9) . ? P2B C1B 1.843(7) . ? P2B C51D 1.849(15) . ? P2B C51B 1.854(6) . ? P2B C41D 1.909(12) . ? O1B C11B 1.140(8) . ? O2B C12B 1.126(8) . ? N1B C2B 1.277(8) . ? N1B C3B 1.510(7) . ? C1B C2B 1.467(9) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B H2BA 0.9500 . ? C3B C5B 1.518(8) . ? C3B C4B 1.522(8) . ? C3B H3BA 1.0000 . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C5B C10B 1.372(10) . ? C5B C6B 1.404(9) . ? C6B C7B 1.344(10) . ? C6B H6BA 0.9500 . ? C7B C8B 1.391(12) . ? C7B H7BA 0.9500 . ? C8B C9B 1.386(13) . ? C8B H8BA 0.9500 . ? C9B C10B 1.388(11) . ? C9B H9BA 0.9500 . ? C10B H10B 0.9500 . ? C21B C22B 1.372(11) . ? C21B C26B 1.415(11) . ? C22B C23B 1.414(11) . ? C22B H22B 0.9500 . ? C23B C24B 1.353(13) . ? C23B H23B 0.9500 . ? C24B C25B 1.360(12) . ? C24B H24B 0.9500 . ? C25B C26B 1.383(11) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C31B C32B 1.369(10) . ? C31B C36B 1.391(10) . ? C32B C33B 1.393(11) . ? C32B H32B 0.9500 . ? C33B C34B 1.345(13) . ? C33B H33B 0.9500 . ? C34B C35B 1.360(12) . ? C34B H34B 0.9500 . ? C35B C36B 1.392(11) . ? C35B H35B 0.9500 . ? C36B H36B 0.9500 . ? C41B C46B 1.515(6) . ? C41B C42B 1.518(6) . ? C41B H41B 1.0000 . ? C42B C43B 1.514(6) . ? C42B H42C 0.9900 . ? C42B H42D 0.9900 . ? C43B C44B 1.510(7) . ? C43B H43C 0.9900 . ? C43B H43D 0.9900 . ? C44B C45B 1.493(7) . ? C44B H44C 0.9900 . ? C44B H44D 0.9900 . ? C45B C46B 1.527(6) . ? C45B H45C 0.9900 . ? C45B H45D 0.9900 . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C41D C42D 1.510(6) . ? C41D C46D 1.515(6) . ? C41D H41C 1.0000 . ? C42D C43D 1.512(7) . ? C42D H42E 0.9900 . ? C42D H42F 0.9900 . ? C43D C44D 1.510(7) . ? C43D H43E 0.9900 . ? C43D H43F 0.9900 . ? C44D C45D 1.490(8) . ? C44D H44E 0.9900 . ? C44D H44F 0.9900 . ? C45D C46D 1.529(7) . ? C45D H45E 0.9900 . ? C45D H45F 0.9900 . ? C46D H46E 0.9900 . ? C46D H46F 0.9900 . ? C51B C52B 1.520(5) . ? C51B C56B 1.521(6) . ? C51B H51C 1.0000 . ? C52B C53B 1.522(6) . ? C52B H52E 0.9900 . ? C52B H52F 0.9900 . ? C53B C54B 1.515(7) . ? C53B H53E 0.9900 . ? C53B H53F 0.9900 . ? C54B C55B 1.497(7) . ? C54B H54E 0.9900 . ? C54B H54F 0.9900 . ? C55B C56B 1.529(6) . ? C55B H55E 0.9900 . ? C55B H55F 0.9900 . ? C56B H56E 0.9900 . ? C56B H56F 0.9900 . ? C51D C56D 1.516(7) . ? C51D C52D 1.519(6) . ? C51D H51D 1.0000 . ? C52D C53D 1.519(7) . ? C52D H52G 0.9900 . ? C52D H52H 0.9900 . ? C53D C54D 1.509(8) . ? C53D H53G 0.9900 . ? C53D H53H 0.9900 . ? C54D C55D 1.486(8) . ? C54D H54G 0.9900 . ? C54D H54H 0.9900 . ? C55D C56D 1.521(7) . ? C55D H55G 0.9900 . ? C55D H55H 0.9900 . ? C56D H56G 0.9900 . ? C56D H56H 0.9900 . ? F1 B1 1.387(10) . ? F2 B1 1.363(11) . ? F3 B1 1.372(10) . ? F4 B1 1.413(10) . ? F1A B1A 1.393(10) . ? F2A B1A 1.368(10) . ? F3A B1A 1.371(10) . ? F4A B1A 1.365(10) . ? F5 B2 1.385(10) . ? F6 B2 1.374(10) . ? F7 B2 1.378(10) . ? F8 B2 1.373(9) . ? F5A B2A 1.373(11) . ? F6A B2A 1.381(11) . ? F7A B2A 1.407(11) . ? F8A B2A 1.374(11) . ? O1S C4S 1.420(10) . ? O1S C1S 1.437(9) . ? C1S C2S 1.497(11) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S C3S 1.442(10) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S C4S 1.490(11) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? O2S C8S 1.344(17) . ? O2S C5S 1.475(17) . ? C5S C6S 1.473(15) . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C6S C7S 1.424(15) . ? C6S H6SA 0.9900 . ? C6S H6SB 0.9900 . ? C7S C8S 1.454(17) . ? C7S H7SA 0.9900 . ? C7S H7SB 0.9900 . ? C8S H8SA 0.9900 . ? C8S H8SB 0.9900 . ? O3S C12S 1.422(10) . ? O3S C9S 1.435(10) . ? C9S C10S 1.499(11) . ? C9S H9SA 0.9900 . ? C9S H9SB 0.9900 . ? C10S C11S 1.439(10) . ? C10S H10C 0.9900 . ? C10S H10D 0.9900 . ? C11S C12S 1.486(11) . ? C11S H11A 0.9900 . ? C11S H11B 0.9900 . ? C12S H12A 0.9900 . ? C12S H12B 0.9900 . ? O3X C12X 1.432(10) . ? O3X C9X 1.437(10) . ? C9X C10X 1.498(11) . ? C9X H9XA 0.9900 . ? C9X H9XB 0.9900 . ? C10X C11X 1.440(10) . ? C10X H10E 0.9900 . ? C10X H10F 0.9900 . ? C11X C12X 1.494(11) . ? C11X H11C 0.9900 . ? C11X H11D 0.9900 . ? C12X H12C 0.9900 . ? C12X H12D 0.9900 . ? O4S C16S 1.423(10) . ? O4S C13S 1.435(9) . ? C13S C14S 1.495(11) . ? C13S H13A 0.9900 . ? C13S H13B 0.9900 . ? C14S C15S 1.437(10) . ? C14S H14A 0.9900 . ? C14S H14B 0.9900 . ? C15S C16S 1.493(11) . ? C15S H15A 0.9900 . ? C15S H15B 0.9900 . ? C16S H16A 0.9900 . ? C16S H16B 0.9900 . ? O4X C16X 1.423(10) . ? O4X C13X 1.434(10) . ? C13X C14X 1.499(11) . ? C13X H13C 0.9900 . ? C13X H13D 0.9900 . ? C14X C15X 1.438(10) . ? C14X H14C 0.9900 . ? C14X H14D 0.9900 . ? C15X C16X 1.487(11) . ? C15X H15C 0.9900 . ? C15X H15D 0.9900 . ? C16X H16C 0.9900 . ? C16X H16D 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11A Fe1A C12A 172.5(4) . . ? C11C Fe1A C12A 92.4(8) . . ? C11A Fe1A N1A 96.3(3) . . ? C11C Fe1A N1A 176.9(8) . . ? C12A Fe1A N1A 90.5(2) . . ? C11A Fe1A P1A 87.7(3) . . ? C11C Fe1A P1A 95.2(7) . . ? C12A Fe1A P1A 89.8(2) . . ? N1A Fe1A P1A 85.66(16) . . ? C11A Fe1A P2A 92.6(3) . . ? C11C Fe1A P2A 94.4(7) . . ? C12A Fe1A P2A 91.1(2) . . ? N1A Fe1A P2A 84.62(16) . . ? P1A Fe1A P2A 170.25(7) . . ? C11A Fe1A Br1A 86.8(3) . . ? C12A Fe1A Br1A 86.32(18) . . ? N1A Fe1A Br1A 176.71(14) . . ? P1A Fe1A Br1A 93.54(5) . . ? P2A Fe1A Br1A 96.21(6) . . ? C11C Fe1A Br1C 91.3(7) . . ? C12A Fe1A Br1C 175.4(2) . . ? N1A Fe1A Br1C 85.85(16) . . ? P1A Fe1A Br1C 87.22(9) . . ? P2A Fe1A Br1C 91.27(9) . . ? O1A C11A Fe1A 178.5(9) . . ? O1C C11C Fe1A 171(2) . . ? C21A P1A C4A 108.4(3) . . ? C21A P1A C31A 103.6(3) . . ? C4A P1A C31A 103.2(3) . . ? C21A P1A Fe1A 116.7(2) . . ? C4A P1A Fe1A 100.5(2) . . ? C31A P1A Fe1A 122.9(3) . . ? C1A P2A C41A 101.8(3) . . ? C1A P2A C51A 104.2(4) . . ? C41A P2A C51A 117.5(5) . . ? C1A P2A C51C 108.7(4) . . ? C41A P2A C51C 100.6(5) . . ? C1A P2A Fe1A 100.3(2) . . ? C41A P2A Fe1A 117.7(2) . . ? C51A P2A Fe1A 111.9(4) . . ? C51C P2A Fe1A 125.4(4) . . ? C2A N1A C3A 116.7(5) . . ? C2A N1A Fe1A 122.5(4) . . ? C3A N1A Fe1A 120.2(3) . . ? C2A C1A P2A 110.7(5) . . ? C2A C1A H1AA 109.5 . . ? P2A C1A H1AA 109.5 . . ? C2A C1A H1AB 109.5 . . ? P2A C1A H1AB 109.5 . . ? H1AA C1A H1AB 108.1 . . ? N1A C2A C1A 121.8(6) . . ? N1A C2A H2AA 119.1 . . ? C1A C2A H2AA 119.1 . . ? N1A C3A C4A 109.2(4) . . ? N1A C3A C5A 114.2(4) . . ? C4A C3A C5A 110.3(5) . . ? N1A C3A H3AA 107.6 . . ? C4A C3A H3AA 107.6 . . ? C5A C3A H3AA 107.6 . . ? C3A C4A P1A 110.8(4) . . ? C3A C4A H4AA 109.5 . . ? P1A C4A H4AA 109.5 . . ? C3A C4A H4AB 109.5 . . ? P1A C4A H4AB 109.5 . . ? H4AA C4A H4AB 108.1 . . ? C6A C5A C10A 119.0(6) . . ? C6A C5A C3A 120.8(6) . . ? C10A C5A C3A 120.1(6) . . ? C5A C6A C7A 120.5(9) . . ? C5A C6A H6AA 119.7 . . ? C7A C6A H6AA 119.7 . . ? C6A C7A C8A 119.6(9) . . ? C6A C7A H7AA 120.2 . . ? C8A C7A H7AA 120.2 . . ? C9A C8A C7A 119.6(8) . . ? C9A C8A H8AA 120.2 . . ? C7A C8A H8AA 120.2 . . ? C8A C9A C10A 122.1(9) . . ? C8A C9A H9AA 119.0 . . ? C10A C9A H9AA 119.0 . . ? C9A C10A C5A 119.2(8) . . ? C9A C10A H10A 120.4 . . ? C5A C10A H10A 120.4 . . ? O2A C12A Fe1A 173.9(6) . . ? C26A C21A C22A 119.4(6) . . ? C26A C21A P1A 123.2(5) . . ? C22A C21A P1A 117.3(6) . . ? C21A C22A C23A 119.7(8) . . ? C21A C22A H22A 120.1 . . ? C23A C22A H22A 120.1 . . ? C24A C23A C22A 120.5(7) . . ? C24A C23A H23A 119.7 . . ? C22A C23A H23A 119.7 . . ? C25A C24A C23A 119.4(7) . . ? C25A C24A H24A 120.3 . . ? C23A C24A H24A 120.3 . . ? C24A C25A C26A 120.8(8) . . ? C24A C25A H25A 119.6 . . ? C26A C25A H25A 119.6 . . ? C21A C26A C25A 120.1(7) . . ? C21A C26A H26A 119.9 . . ? C25A C26A H26A 119.9 . . ? C36A C31A C32A 118.4(6) . . ? C36A C31A P1A 119.7(5) . . ? C32A C31A P1A 121.9(6) . . ? C33A C32A C31A 121.3(8) . . ? C33A C32A H32A 119.3 . . ? C31A C32A H32A 119.3 . . ? C34A C33A C32A 120.0(7) . . ? C34A C33A H33A 120.0 . . ? C32A C33A H33A 120.0 . . ? C33A C34A C35A 119.5(7) . . ? C33A C34A H34A 120.3 . . ? C35A C34A H34A 120.3 . . ? C34A C35A C36A 119.7(7) . . ? C34A C35A H35A 120.2 . . ? C36A C35A H35A 120.2 . . ? C31A C36A C35A 121.2(7) . . ? C31A C36A H36A 119.4 . . ? C35A C36A H36A 119.4 . . ? C42A C41A C46A 113.4(5) . . ? C42A C41A P2A 116.5(4) . . ? C46A C41A P2A 115.8(4) . . ? C42A C41A H41A 102.8 . . ? C46A C41A H41A 102.8 . . ? P2A C41A H41A 102.8 . . ? C41A C42A C43A 111.7(5) . . ? C41A C42A H42A 109.3 . . ? C43A C42A H42A 109.3 . . ? C41A C42A H42B 109.3 . . ? C43A C42A H42B 109.3 . . ? H42A C42A H42B 107.9 . . ? C44A C43A C42A 113.9(5) . . ? C44A C43A H43A 108.8 . . ? C42A C43A H43A 108.8 . . ? C44A C43A H43B 108.8 . . ? C42A C43A H43B 108.8 . . ? H43A C43A H43B 107.7 . . ? C45A C44A C43A 113.4(5) . . ? C45A C44A H44A 108.9 . . ? C43A C44A H44A 108.9 . . ? C45A C44A H44B 108.9 . . ? C43A C44A H44B 108.9 . . ? H44A C44A H44B 107.7 . . ? C44A C45A C46A 114.7(5) . . ? C44A C45A H45A 108.6 . . ? C46A C45A H45A 108.6 . . ? C44A C45A H45B 108.6 . . ? C46A C45A H45B 108.6 . . ? H45A C45A H45B 107.6 . . ? C41A C46A C45A 111.3(5) . . ? C41A C46A H46A 109.4 . . ? C45A C46A H46A 109.4 . . ? C41A C46A H46B 109.4 . . ? C45A C46A H46B 109.4 . . ? H46A C46A H46B 108.0 . . ? C52A C51A C56A 111.1(6) . . ? C52A C51A P2A 114.5(7) . . ? C56A C51A P2A 117.6(7) . . ? C52A C51A H51A 103.9 . . ? C56A C51A H51A 103.9 . . ? P2A C51A H51A 103.9 . . ? C51A C52A C53A 111.7(7) . . ? C51A C52A H52A 109.3 . . ? C53A C52A H52A 109.3 . . ? C51A C52A H52B 109.3 . . ? C53A C52A H52B 109.3 . . ? H52A C52A H52B 107.9 . . ? C54A C53A C52A 112.5(7) . . ? C54A C53A H53A 109.1 . . ? C52A C53A H53A 109.1 . . ? C54A C53A H53B 109.1 . . ? C52A C53A H53B 109.1 . . ? H53A C53A H53B 107.8 . . ? C55A C54A C53A 111.1(7) . . ? C55A C54A H54A 109.4 . . ? C53A C54A H54A 109.4 . . ? C55A C54A H54B 109.4 . . ? C53A C54A H54B 109.4 . . ? H54A C54A H54B 108.0 . . ? C54A C55A C56A 112.4(7) . . ? C54A C55A H55A 109.1 . . ? C56A C55A H55A 109.1 . . ? C54A C55A H55B 109.1 . . ? C56A C55A H55B 109.1 . . ? H55A C55A H55B 107.8 . . ? C51A C56A C55A 109.6(6) . . ? C51A C56A H56A 109.8 . . ? C55A C56A H56A 109.8 . . ? C51A C56A H56B 109.8 . . ? C55A C56A H56B 109.8 . . ? H56A C56A H56B 108.2 . . ? C52C C51C C56C 113.5(6) . . ? C52C C51C P2A 110.0(6) . . ? C56C C51C P2A 112.4(8) . . ? C52C C51C H51B 106.9 . . ? C56C C51C H51B 106.9 . . ? P2A C51C H51B 106.9 . . ? C53C C52C C51C 113.2(6) . . ? C53C C52C H52C 108.9 . . ? C51C C52C H52C 108.9 . . ? C53C C52C H52D 108.9 . . ? C51C C52C H52D 108.9 . . ? H52C C52C H52D 107.7 . . ? C52C C53C C54C 113.4(6) . . ? C52C C53C H53C 108.9 . . ? C54C C53C H53C 108.9 . . ? C52C C53C H53D 108.9 . . ? C54C C53C H53D 108.9 . . ? H53C C53C H53D 107.7 . . ? C55C C54C C53C 111.1(7) . . ? C55C C54C H54C 109.4 . . ? C53C C54C H54C 109.4 . . ? C55C C54C H54D 109.4 . . ? C53C C54C H54D 109.4 . . ? H54C C54C H54D 108.0 . . ? C54C C55C C56C 113.5(7) . . ? C54C C55C H55C 108.9 . . ? C56C C55C H55C 108.9 . . ? C54C C55C H55D 108.9 . . ? C56C C55C H55D 108.9 . . ? H55C C55C H55D 107.7 . . ? C51C C56C C55C 111.1(6) . . ? C51C C56C H56C 109.4 . . ? C55C C56C H56C 109.4 . . ? C51C C56C H56D 109.4 . . ? C55C C56C H56D 109.4 . . ? H56C C56C H56D 108.0 . . ? C12B Fe1B C11B 171.8(3) . . ? C12B Fe1B N1B 89.2(2) . . ? C11B Fe1B N1B 98.7(2) . . ? C12B Fe1B P1B 92.3(2) . . ? C11B Fe1B P1B 86.2(2) . . ? N1B Fe1B P1B 85.10(15) . . ? C12B Fe1B P2B 94.0(2) . . ? C11B Fe1B P2B 89.1(2) . . ? N1B Fe1B P2B 84.07(15) . . ? P1B Fe1B P2B 167.41(7) . . ? C12B Fe1B Br1B 85.7(2) . . ? C11B Fe1B Br1B 86.4(2) . . ? N1B Fe1B Br1B 174.88(14) . . ? P1B Fe1B Br1B 95.61(5) . . ? P2B Fe1B Br1B 95.75(5) . . ? C4B P1B C21B 108.8(3) . . ? C4B P1B C31B 105.9(3) . . ? C21B P1B C31B 104.5(3) . . ? C4B P1B Fe1B 99.3(2) . . ? C21B P1B Fe1B 118.4(2) . . ? C31B P1B Fe1B 119.0(2) . . ? C41B P2B C1B 108.9(4) . . ? C1B P2B C51D 108.9(7) . . ? C41B P2B C51B 104.4(5) . . ? C1B P2B C51B 101.0(3) . . ? C1B P2B C41D 106.0(5) . . ? C51D P2B C41D 101.9(9) . . ? C41B P2B Fe1B 124.8(4) . . ? C1B P2B Fe1B 98.6(2) . . ? C51D P2B Fe1B 129.3(5) . . ? C51B P2B Fe1B 116.3(2) . . ? C41D P2B Fe1B 110.4(5) . . ? C2B N1B C3B 120.8(5) . . ? C2B N1B Fe1B 122.2(4) . . ? C3B N1B Fe1B 116.7(3) . . ? C2B C1B P2B 110.1(4) . . ? C2B C1B H1BA 109.6 . . ? P2B C1B H1BA 109.6 . . ? C2B C1B H1BB 109.6 . . ? P2B C1B H1BB 109.6 . . ? H1BA C1B H1BB 108.2 . . ? N1B C2B C1B 121.6(5) . . ? N1B C2B H2BA 119.2 . . ? C1B C2B H2BA 119.2 . . ? N1B C3B C5B 115.8(4) . . ? N1B C3B C4B 105.4(5) . . ? C5B C3B C4B 113.3(5) . . ? N1B C3B H3BA 107.3 . . ? C5B C3B H3BA 107.3 . . ? C4B C3B H3BA 107.3 . . ? C3B C4B P1B 108.4(4) . . ? C3B C4B H4BA 110.0 . . ? P1B C4B H4BA 110.0 . . ? C3B C4B H4BB 110.0 . . ? P1B C4B H4BB 110.0 . . ? H4BA C4B H4BB 108.4 . . ? C10B C5B C6B 119.5(6) . . ? C10B C5B C3B 122.1(6) . . ? C6B C5B C3B 118.5(6) . . ? C7B C6B C5B 120.5(7) . . ? C7B C6B H6BA 119.7 . . ? C5B C6B H6BA 119.7 . . ? C6B C7B C8B 121.2(7) . . ? C6B C7B H7BA 119.4 . . ? C8B C7B H7BA 119.4 . . ? C9B C8B C7B 118.3(7) . . ? C9B C8B H8BA 120.9 . . ? C7B C8B H8BA 120.9 . . ? C8B C9B C10B 121.1(8) . . ? C8B C9B H9BA 119.4 . . ? C10B C9B H9BA 119.4 . . ? C5B C10B C9B 119.4(7) . . ? C5B C10B H10B 120.3 . . ? C9B C10B H10B 120.3 . . ? O1B C11B Fe1B 172.6(6) . . ? O2B C12B Fe1B 177.2(6) . . ? C22B C21B C26B 119.5(7) . . ? C22B C21B P1B 119.2(6) . . ? C26B C21B P1B 121.2(6) . . ? C21B C22B C23B 119.2(8) . . ? C21B C22B H22B 120.4 . . ? C23B C22B H22B 120.4 . . ? C24B C23B C22B 120.7(9) . . ? C24B C23B H23B 119.7 . . ? C22B C23B H23B 119.7 . . ? C23B C24B C25B 120.5(7) . . ? C23B C24B H24B 119.7 . . ? C25B C24B H24B 119.7 . . ? C24B C25B C26B 120.9(8) . . ? C24B C25B H25B 119.5 . . ? C26B C25B H25B 119.5 . . ? C25B C26B C21B 119.2(8) . . ? C25B C26B H26B 120.4 . . ? C21B C26B H26B 120.4 . . ? C32B C31B C36B 119.3(7) . . ? C32B C31B P1B 119.8(6) . . ? C36B C31B P1B 120.9(5) . . ? C31B C32B C33B 119.7(8) . . ? C31B C32B H32B 120.1 . . ? C33B C32B H32B 120.1 . . ? C34B C33B C32B 121.2(8) . . ? C34B C33B H33B 119.4 . . ? C32B C33B H33B 119.4 . . ? C33B C34B C35B 119.6(7) . . ? C33B C34B H34B 120.2 . . ? C35B C34B H34B 120.2 . . ? C34B C35B C36B 120.8(8) . . ? C34B C35B H35B 119.6 . . ? C36B C35B H35B 119.6 . . ? C31B C36B C35B 119.3(7) . . ? C31B C36B H36B 120.4 . . ? C35B C36B H36B 120.4 . . ? C46B C41B C42B 113.3(6) . . ? C46B C41B P2B 111.7(6) . . ? C42B C41B P2B 110.8(6) . . ? C46B C41B H41B 106.9 . . ? C42B C41B H41B 106.9 . . ? P2B C41B H41B 106.9 . . ? C43B C42B C41B 111.4(6) . . ? C43B C42B H42C 109.4 . . ? C41B C42B H42C 109.4 . . ? C43B C42B H42D 109.4 . . ? C41B C42B H42D 109.4 . . ? H42C C42B H42D 108.0 . . ? C44B C43B C42B 111.7(6) . . ? C44B C43B H43C 109.3 . . ? C42B C43B H43C 109.3 . . ? C44B C43B H43D 109.3 . . ? C42B C43B H43D 109.3 . . ? H43C C43B H43D 107.9 . . ? C45B C44B C43B 111.8(6) . . ? C45B C44B H44C 109.2 . . ? C43B C44B H44C 109.2 . . ? C45B C44B H44D 109.2 . . ? C43B C44B H44D 109.2 . . ? H44C C44B H44D 107.9 . . ? C44B C45B C46B 112.7(6) . . ? C44B C45B H45C 109.1 . . ? C46B C45B H45C 109.1 . . ? C44B C45B H45D 109.1 . . ? C46B C45B H45D 109.1 . . ? H45C C45B H45D 107.8 . . ? C41B C46B C45B 110.4(6) . . ? C41B C46B H46C 109.6 . . ? C45B C46B H46C 109.6 . . ? C41B C46B H46D 109.6 . . ? C45B C46B H46D 109.6 . . ? H46C C46B H46D 108.1 . . ? C42D C41D C46D 113.3(7) . . ? C42D C41D P2B 108.9(8) . . ? C46D C41D P2B 117.4(9) . . ? C42D C41D H41C 105.4 . . ? C46D C41D H41C 105.4 . . ? P2B C41D H41C 105.4 . . ? C41D C42D C43D 113.3(7) . . ? C41D C42D H42E 108.9 . . ? C43D C42D H42E 108.9 . . ? C41D C42D H42F 108.9 . . ? C43D C42D H42F 108.9 . . ? H42E C42D H42F 107.7 . . ? C44D C43D C42D 112.5(8) . . ? C44D C43D H43E 109.1 . . ? C42D C43D H43E 109.1 . . ? C44D C43D H43F 109.1 . . ? C42D C43D H43F 109.1 . . ? H43E C43D H43F 107.8 . . ? C45D C44D C43D 110.4(7) . . ? C45D C44D H44E 109.6 . . ? C43D C44D H44E 109.6 . . ? C45D C44D H44F 109.6 . . ? C43D C44D H44F 109.6 . . ? H44E C44D H44F 108.1 . . ? C44D C45D C46D 113.0(7) . . ? C44D C45D H45E 109.0 . . ? C46D C45D H45E 109.0 . . ? C44D C45D H45F 109.0 . . ? C46D C45D H45F 109.0 . . ? H45E C45D H45F 107.8 . . ? C41D C46D C45D 110.6(7) . . ? C41D C46D H46E 109.5 . . ? C45D C46D H46E 109.5 . . ? C41D C46D H46F 109.5 . . ? C45D C46D H46F 109.5 . . ? H46E C46D H46F 108.1 . . ? C52B C51B C56B 110.8(5) . . ? C52B C51B P2B 115.9(4) . . ? C56B C51B P2B 113.6(5) . . ? C52B C51B H51C 105.2 . . ? C56B C51B H51C 105.2 . . ? P2B C51B H51C 105.2 . . ? C51B C52B C53B 108.9(5) . . ? C51B C52B H52E 109.9 . . ? C53B C52B H52E 109.9 . . ? C51B C52B H52F 109.9 . . ? C53B C52B H52F 109.9 . . ? H52E C52B H52F 108.3 . . ? C54B C53B C52B 111.5(6) . . ? C54B C53B H53E 109.3 . . ? C52B C53B H53E 109.3 . . ? C54B C53B H53F 109.3 . . ? C52B C53B H53F 109.3 . . ? H53E C53B H53F 108.0 . . ? C55B C54B C53B 111.2(6) . . ? C55B C54B H54E 109.4 . . ? C53B C54B H54E 109.4 . . ? C55B C54B H54F 109.4 . . ? C53B C54B H54F 109.4 . . ? H54E C54B H54F 108.0 . . ? C54B C55B C56B 111.8(6) . . ? C54B C55B H55E 109.2 . . ? C56B C55B H55E 109.2 . . ? C54B C55B H55F 109.2 . . ? C56B C55B H55F 109.2 . . ? H55E C55B H55F 107.9 . . ? C51B C56B C55B 110.5(6) . . ? C51B C56B H56E 109.5 . . ? C55B C56B H56E 109.5 . . ? C51B C56B H56F 109.5 . . ? C55B C56B H56F 109.5 . . ? H56E C56B H56F 108.1 . . ? C56D C51D C52D 111.4(8) . . ? C56D C51D P2B 115.4(11) . . ? C52D C51D P2B 115.3(11) . . ? C56D C51D H51D 104.4 . . ? C52D C51D H51D 104.4 . . ? P2B C51D H51D 104.4 . . ? C53D C52D C51D 109.9(8) . . ? C53D C52D H52G 109.7 . . ? C51D C52D H52G 109.7 . . ? C53D C52D H52H 109.7 . . ? C51D C52D H52H 109.7 . . ? H52G C52D H52H 108.2 . . ? C54D C53D C52D 112.1(9) . . ? C54D C53D H53G 109.2 . . ? C52D C53D H53G 109.2 . . ? C54D C53D H53H 109.2 . . ? C52D C53D H53H 109.2 . . ? H53G C53D H53H 107.9 . . ? C55D C54D C53D 111.8(9) . . ? C55D C54D H54G 109.2 . . ? C53D C54D H54G 109.2 . . ? C55D C54D H54H 109.2 . . ? C53D C54D H54H 109.2 . . ? H54G C54D H54H 107.9 . . ? C54D C55D C56D 114.9(9) . . ? C54D C55D H55G 108.5 . . ? C56D C55D H55G 108.5 . . ? C54D C55D H55H 108.5 . . ? C56D C55D H55H 108.5 . . ? H55G C55D H55H 107.5 . . ? C51D C56D C55D 111.3(8) . . ? C51D C56D H56G 109.4 . . ? C55D C56D H56G 109.4 . . ? C51D C56D H56H 109.4 . . ? C55D C56D H56H 109.4 . . ? H56G C56D H56H 108.0 . . ? F2 B1 F3 111.2(8) . . ? F2 B1 F1 110.1(8) . . ? F3 B1 F1 109.6(8) . . ? F2 B1 F4 107.8(8) . . ? F3 B1 F4 109.2(8) . . ? F1 B1 F4 108.9(8) . . ? F4A B1A F2A 111.4(9) . . ? F4A B1A F3A 106.8(9) . . ? F2A B1A F3A 112.9(9) . . ? F4A B1A F1A 107.4(8) . . ? F2A B1A F1A 109.2(8) . . ? F3A B1A F1A 109.0(8) . . ? F8 B2 F6 110.7(8) . . ? F8 B2 F7 107.7(8) . . ? F6 B2 F7 103.2(8) . . ? F8 B2 F5 114.9(8) . . ? F6 B2 F5 110.4(8) . . ? F7 B2 F5 109.2(8) . . ? F5A B2A F8A 107.5(9) . . ? F5A B2A F6A 110.3(9) . . ? F8A B2A F6A 111.1(9) . . ? F5A B2A F7A 108.2(9) . . ? F8A B2A F7A 109.9(9) . . ? F6A B2A F7A 109.7(9) . . ? C4S O1S C1S 107.7(6) . . ? O1S C1S C2S 105.4(7) . . ? O1S C1S H1SA 110.7 . . ? C2S C1S H1SA 110.7 . . ? O1S C1S H1SB 110.7 . . ? C2S C1S H1SB 110.7 . . ? H1SA C1S H1SB 108.8 . . ? C3S C2S C1S 104.6(7) . . ? C3S C2S H2SA 110.8 . . ? C1S C2S H2SA 110.8 . . ? C3S C2S H2SB 110.8 . . ? C1S C2S H2SB 110.8 . . ? H2SA C2S H2SB 108.9 . . ? C2S C3S C4S 102.0(7) . . ? C2S C3S H3SA 111.4 . . ? C4S C3S H3SA 111.4 . . ? C2S C3S H3SB 111.4 . . ? C4S C3S H3SB 111.4 . . ? H3SA C3S H3SB 109.2 . . ? O1S C4S C3S 107.5(7) . . ? O1S C4S H4SA 110.2 . . ? C3S C4S H4SA 110.2 . . ? O1S C4S H4SB 110.2 . . ? C3S C4S H4SB 110.2 . . ? H4SA C4S H4SB 108.5 . . ? C8S O2S C5S 107.2(9) . . ? C6S C5S O2S 103.0(12) . . ? C6S C5S H5SA 111.2 . . ? O2S C5S H5SA 111.2 . . ? C6S C5S H5SB 111.2 . . ? O2S C5S H5SB 111.2 . . ? H5SA C5S H5SB 109.1 . . ? C7S C6S C5S 104.5(11) . . ? C7S C6S H6SA 110.8 . . ? C5S C6S H6SA 110.8 . . ? C7S C6S H6SB 110.8 . . ? C5S C6S H6SB 110.8 . . ? H6SA C6S H6SB 108.9 . . ? C6S C7S C8S 101.4(12) . . ? C6S C7S H7SA 111.5 . . ? C8S C7S H7SA 111.5 . . ? C6S C7S H7SB 111.5 . . ? C8S C7S H7SB 111.5 . . ? H7SA C7S H7SB 109.3 . . ? O2S C8S C7S 110.0(12) . . ? O2S C8S H8SA 109.7 . . ? C7S C8S H8SA 109.7 . . ? O2S C8S H8SB 109.7 . . ? C7S C8S H8SB 109.7 . . ? H8SA C8S H8SB 108.2 . . ? C12S O3S C9S 107.9(6) . . ? O3S C9S C10S 105.4(8) . . ? O3S C9S H9SA 110.7 . . ? C10S C9S H9SA 110.7 . . ? O3S C9S H9SB 110.7 . . ? C10S C9S H9SB 110.7 . . ? H9SA C9S H9SB 108.8 . . ? C11S C10S C9S 105.8(9) . . ? C11S C10S H10C 110.6 . . ? C9S C10S H10C 110.6 . . ? C11S C10S H10D 110.6 . . ? C9S C10S H10D 110.6 . . ? H10C C10S H10D 108.7 . . ? C10S C11S C12S 104.3(9) . . ? C10S C11S H11A 110.9 . . ? C12S C11S H11A 110.9 . . ? C10S C11S H11B 110.9 . . ? C12S C11S H11B 110.9 . . ? H11A C11S H11B 108.9 . . ? O3S C12S C11S 108.8(8) . . ? O3S C12S H12A 109.9 . . ? C11S C12S H12A 109.9 . . ? O3S C12S H12B 109.9 . . ? C11S C12S H12B 109.9 . . ? H12A C12S H12B 108.3 . . ? C12X O3X C9X 105.1(7) . . ? O3X C9X C10X 105.0(8) . . ? O3X C9X H9XA 110.7 . . ? C10X C9X H9XA 110.7 . . ? O3X C9X H9XB 110.7 . . ? C10X C9X H9XB 110.7 . . ? H9XA C9X H9XB 108.8 . . ? C11X C10X C9X 107.8(8) . . ? C11X C10X H10E 110.2 . . ? C9X C10X H10E 110.2 . . ? C11X C10X H10F 110.2 . . ? C9X C10X H10F 110.2 . . ? H10E C10X H10F 108.5 . . ? C10X C11X C12X 103.2(8) . . ? C10X C11X H11C 111.1 . . ? C12X C11X H11C 111.1 . . ? C10X C11X H11D 111.1 . . ? C12X C11X H11D 111.1 . . ? H11C C11X H11D 109.1 . . ? O3X C12X C11X 104.5(8) . . ? O3X C12X H12C 110.8 . . ? C11X C12X H12C 110.8 . . ? O3X C12X H12D 110.8 . . ? C11X C12X H12D 110.8 . . ? H12C C12X H12D 108.9 . . ? C16S O4S C13S 107.8(6) . . ? O4S C13S C14S 106.4(7) . . ? O4S C13S H13A 110.5 . . ? C14S C13S H13A 110.5 . . ? O4S C13S H13B 110.5 . . ? C14S C13S H13B 110.5 . . ? H13A C13S H13B 108.6 . . ? C15S C14S C13S 107.3(8) . . ? C15S C14S H14A 110.3 . . ? C13S C14S H14A 110.3 . . ? C15S C14S H14B 110.3 . . ? C13S C14S H14B 110.3 . . ? H14A C14S H14B 108.5 . . ? C14S C15S C16S 103.2(8) . . ? C14S C15S H15A 111.1 . . ? C16S C15S H15A 111.1 . . ? C14S C15S H15B 111.1 . . ? C16S C15S H15B 111.1 . . ? H15A C15S H15B 109.1 . . ? O4S C16S C15S 107.2(7) . . ? O4S C16S H16A 110.3 . . ? C15S C16S H16A 110.3 . . ? O4S C16S H16B 110.3 . . ? C15S C16S H16B 110.3 . . ? H16A C16S H16B 108.5 . . ? C16X O4X C13X 107.9(6) . . ? O4X C13X C14X 106.1(8) . . ? O4X C13X H13C 110.5 . . ? C14X C13X H13C 110.5 . . ? O4X C13X H13D 110.5 . . ? C14X C13X H13D 110.5 . . ? H13C C13X H13D 108.7 . . ? C15X C14X C13X 106.6(9) . . ? C15X C14X H14C 110.4 . . ? C13X C14X H14C 110.4 . . ? C15X C14X H14D 110.4 . . ? C13X C14X H14D 110.4 . . ? H14C C14X H14D 108.6 . . ? C14X C15X C16X 103.5(9) . . ? C14X C15X H15C 111.1 . . ? C16X C15X H15C 111.1 . . ? C14X C15X H15D 111.1 . . ? C16X C15X H15D 111.1 . . ? H15C C15X H15D 109.0 . . ? O4X C16X C15X 108.8(8) . . ? O4X C16X H16C 109.9 . . ? C15X C16X H16C 109.9 . . ? O4X C16X H16D 109.9 . . ? C15X C16X H16D 109.9 . . ? H16C C16X H16D 108.3 . . ? _refine_diff_density_max 0.734 _refine_diff_density_min -0.485 _refine_diff_density_rms 0.077 _shelxl_version_number 2013-4 _shelx_res_file ; TITL d1431 in P1 CELL 0.71073 12.6675 13.1572 14.0331 91.596 108.974 95.657 ZERR 2.00 0.00410 0.00410 0.00450 0.0076 0.0069 0.0068 LATT -1 SFAC C H B N O F P FE BR UNIT 88 118 2 2 8 8 4 2 2 TEMP -126.180 SIZE 0.14 0.15 0.18 ACTA L.S. 12 BOND $H SADI 0.005 FE1A O1A Fe1A O1C SADI 0.005 C11A O1A C11C O1C SADI 0.005 FE1A C11A FE1A C11C DFIX 1.39 0.01 B1 F1 B1 F2 B1 F3 B1 F4 DFIX 2.26 0.01 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 DFIX 1.39 0.01 B1A F1A B1A F2A B1A F3A B1A F4A DFIX 2.26 0.01 F1A F2A F1A F3A F1A F4A F2A F3A F2A F4A F3 F4A DFIX 1.39 0.01 B2 F5 B2 F6 B2 F7 B2 F8 DFIX 2.26 0.01 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 DFIX 1.39 0.01 B2A F5A B2A F6A B2A F7A B2A F8A DFIX 2.26 0.01 F5A F6A F5A F7A F5A F8A F6A F7A F6A F8A F7A F8A FMAP 2 PLAN 40 HTAB WGHT 0.070700 0.547800 FVAR 0.45276 0.49299 0.59488 0.73094 0.77391 0.52743 0.52496 FVAR 0.52454 0.56400 FE1A 8 0.999641 0.997566 1.004333 11.00000 0.03134 0.01756 = 0.02037 0.00266 0.00752 0.00084 PART 1 BR1A 9 1.000917 1.185674 1.014304 51.00000 0.04022 0.01668 = 0.03681 0.00343 0.01173 0.00465 PART 2 BR1C 9 1.001638 0.968739 1.179329 -51.00000 0.04052 PART 1 C11A 1 1.001621 1.001608 1.131016 51.00000 0.04265 0.03163 = 0.03097 0.01556 0.01788 0.00673 O1A 5 1.005156 1.005175 1.212270 51.00000 0.05726 0.04551 = 0.02845 0.00590 0.01222 0.00612 PART 2 C11C 1 0.995599 1.130620 1.023266 -51.00000 0.02304 O1C 5 0.978782 1.213081 1.026191 -51.00000 0.05189 PART 0 P1A 7 1.187791 1.005362 1.064356 11.00000 0.03334 0.02002 = 0.01983 0.00156 0.00669 0.00029 P2A 7 0.809362 0.960297 0.942870 11.00000 0.03018 0.01973 = 0.02688 0.00453 0.01158 0.00178 O2A 5 1.014812 1.026042 0.802061 11.00000 0.04961 0.04386 = 0.02922 -0.00298 0.00275 0.00240 N1A 4 1.001260 0.846337 0.989222 11.00000 0.03319 0.02080 = 0.02617 0.00434 0.01045 0.00443 C1A 1 0.797794 0.820516 0.920478 11.00000 0.03569 0.01887 = 0.04372 0.00065 0.01160 -0.00168 AFIX 23 H1AA 2 0.752141 0.786919 0.958605 11.00000 -1.20000 H1AB 2 0.759251 0.801455 0.847765 11.00000 -1.20000 AFIX 0 C2A 1 0.910822 0.784164 0.952661 11.00000 0.03581 0.02056 = 0.03211 0.00233 0.00704 0.00057 AFIX 43 H2AA 2 0.916425 0.713016 0.946042 11.00000 -1.20000 AFIX 0 C3A 1 1.111013 0.801797 1.006903 11.00000 0.03666 0.02249 = 0.02656 0.00062 0.01028 0.00391 AFIX 13 H3AA 2 1.127767 0.802171 0.942013 11.00000 -1.20000 AFIX 0 C4A 1 1.204770 0.870650 1.084907 11.00000 0.03159 0.02337 = 0.02821 0.00687 0.01222 0.00320 AFIX 23 H4AA 2 1.278252 0.856121 1.080358 11.00000 -1.20000 H4AB 2 1.203898 0.855951 1.153470 11.00000 -1.20000 AFIX 0 C5A 1 1.109491 0.691923 1.038800 11.00000 0.03336 0.01929 = 0.04346 0.00407 0.00680 0.00474 C6A 1 1.129917 0.615139 0.981723 11.00000 0.04615 0.03042 = 0.06672 -0.00283 0.01219 0.00608 AFIX 43 H6AA 2 1.145099 0.630197 0.921323 11.00000 -1.20000 AFIX 0 C7A 1 1.128634 0.514975 1.011479 11.00000 0.05794 0.02440 = 0.12117 -0.01231 0.00604 0.01342 AFIX 43 H7AA 2 1.143889 0.462061 0.972066 11.00000 -1.20000 AFIX 0 C8A 1 1.104772 0.492851 1.099640 11.00000 0.05165 0.02930 = 0.11258 0.03013 -0.00682 -0.00187 AFIX 43 H8AA 2 1.102423 0.424609 1.119917 11.00000 -1.20000 AFIX 0 C9A 1 1.085337 0.568059 1.155071 11.00000 0.05364 0.04854 = 0.08166 0.03241 0.00949 -0.00174 AFIX 43 H9AA 2 1.070201 0.552430 1.215370 11.00000 -1.20000 AFIX 0 C10A 1 1.086509 0.668240 1.127561 11.00000 0.04501 0.03206 = 0.05079 0.00952 0.01814 -0.00112 AFIX 43 H10A 2 1.071938 0.720397 1.168238 11.00000 -1.20000 AFIX 0 C12A 1 1.005888 1.011265 0.871884 11.00000 0.02290 0.01577 = 0.03873 0.01238 0.00697 0.00267 C21A 1 1.262848 1.048035 0.979691 11.00000 0.02762 0.02645 = 0.02371 0.00431 0.00312 -0.00507 C22A 1 1.266685 1.151038 0.959998 11.00000 0.04960 0.02512 = 0.04706 -0.00243 0.01358 -0.00281 AFIX 43 H22A 2 1.235502 1.197036 0.993933 11.00000 -1.20000 AFIX 0 C23A 1 1.316518 1.186597 0.890190 11.00000 0.05782 0.03474 = 0.05172 0.01379 0.02151 -0.00764 AFIX 43 H23A 2 1.317746 1.256715 0.875680 11.00000 -1.20000 AFIX 0 C24A 1 1.364187 1.120533 0.841900 11.00000 0.04852 0.05762 = 0.03816 0.01189 0.01918 -0.01086 AFIX 43 H24A 2 1.398611 1.145139 0.794837 11.00000 -1.20000 AFIX 0 C25A 1 1.361279 1.019429 0.862568 11.00000 0.05179 0.04827 = 0.03974 -0.00060 0.02112 -0.00511 AFIX 43 H25A 2 1.393916 0.973897 0.829545 11.00000 -1.20000 AFIX 0 C26A 1 1.311046 0.982512 0.931435 11.00000 0.04268 0.03272 = 0.03407 0.00404 0.01798 -0.00191 AFIX 43 H26A 2 1.309871 0.912225 0.945301 11.00000 -1.20000 AFIX 0 C31A 1 1.272653 1.070281 1.186087 11.00000 0.04075 0.03394 = 0.01986 -0.00117 0.00523 -0.00486 C32A 1 1.234449 1.147374 1.230912 11.00000 0.05240 0.03073 = 0.03994 -0.01007 -0.00345 0.00861 AFIX 43 H32A 2 1.164067 1.170202 1.195926 11.00000 -1.20000 AFIX 0 C33A 1 1.296334 1.191560 1.325050 11.00000 0.05569 0.03614 = 0.03970 -0.01069 0.00542 0.00923 AFIX 43 H33A 2 1.267738 1.243106 1.355213 11.00000 -1.20000 AFIX 0 C34A 1 1.399049 1.161246 1.375199 11.00000 0.05820 0.03998 = 0.02449 -0.00684 0.00887 -0.00310 AFIX 43 H34A 2 1.442498 1.192106 1.439894 11.00000 -1.20000 AFIX 0 C35A 1 1.439121 1.085388 1.331027 11.00000 0.03853 0.06832 = 0.02996 -0.00199 -0.00162 0.00752 AFIX 43 H35A 2 1.510143 1.063414 1.365399 11.00000 -1.20000 AFIX 0 C36A 1 1.374841 1.041243 1.235779 11.00000 0.04118 0.05467 = 0.02709 -0.00867 0.00670 0.01289 AFIX 43 H36A 2 1.403228 0.989877 1.205186 11.00000 -1.20000 AFIX 0 C41A 1 0.735398 1.000028 0.815923 11.00000 0.04077 0.03406 = 0.04711 0.00852 0.00557 -0.00179 AFIX 13 H41A 2 0.773640 0.967035 0.773123 11.00000 -1.20000 AFIX 0 C42A 1 0.754280 1.112048 0.798948 11.00000 0.05950 0.03563 = 0.05382 0.01645 0.00344 0.00569 AFIX 23 H42A 2 0.835868 1.135161 0.824320 11.00000 -1.20000 H42B 2 0.717871 1.152021 0.837703 11.00000 -1.20000 AFIX 0 C43A 1 0.707337 1.132379 0.688420 11.00000 0.08344 0.03979 = 0.03348 0.01944 0.01026 0.01036 AFIX 23 H43A 2 0.711520 1.207283 0.681954 11.00000 -1.20000 H43B 2 0.755047 1.104808 0.652602 11.00000 -1.20000 AFIX 0 C44A 1 0.587781 1.086163 0.637805 11.00000 0.04599 0.09665 = 0.04359 0.03799 -0.00683 0.02206 AFIX 23 H44A 2 0.537545 1.126006 0.661236 11.00000 -1.20000 H44B 2 0.568013 1.091717 0.563993 11.00000 -1.20000 AFIX 0 C45A 1 0.567617 0.977286 0.658210 11.00000 0.04668 0.05345 = 0.07969 0.00693 -0.03083 0.00220 AFIX 23 H45A 2 0.601657 0.935245 0.618943 11.00000 -1.20000 H45B 2 0.485617 0.956130 0.633600 11.00000 -1.20000 AFIX 0 C46A 1 0.614296 0.954214 0.768943 11.00000 0.01627 0.04962 = 0.05420 0.01672 -0.00070 -0.00430 AFIX 23 H46A 2 0.568393 0.982405 0.806283 11.00000 -1.20000 H46B 2 0.609258 0.879178 0.774543 11.00000 -1.20000 AFIX 0 PART 1 SAME 0.005 C41A > C46A C51A 1 0.744390 0.978088 1.041389 21.00000 0.02891 AFIX 13 H51A 2 0.792881 0.944591 1.100387 21.00000 -1.20000 AFIX 0 C52A 1 0.753215 1.088156 1.080562 21.00000 0.04529 AFIX 23 H52A 2 0.704380 1.126603 1.027250 21.00000 -1.20000 H52B 2 0.831604 1.120059 1.096602 21.00000 -1.20000 AFIX 0 C53A 1 0.718863 1.095526 1.174234 21.00000 0.06833 AFIX 23 H53A 2 0.775234 1.067071 1.230753 21.00000 -1.20000 H53B 2 0.718258 1.168470 1.193135 21.00000 -1.20000 AFIX 0 C54A 1 0.604362 1.038818 1.158961 21.00000 0.06003 AFIX 23 H54A 2 0.589347 1.039477 1.223929 21.00000 -1.20000 H54B 2 0.546203 1.074025 1.110402 21.00000 -1.20000 AFIX 0 C55A 1 0.597389 0.930858 1.120102 21.00000 0.03805 AFIX 23 H55A 2 0.520185 0.897137 1.107005 21.00000 -1.20000 H55B 2 0.649321 0.893694 1.172413 21.00000 -1.20000 AFIX 0 C56A 1 0.627104 0.923526 1.023043 21.00000 0.03536 AFIX 23 H56A 2 0.624525 0.850760 1.001534 21.00000 -1.20000 H56B 2 0.571715 0.955400 0.968538 21.00000 -1.20000 AFIX 0 PART 2 SAME 0.005 C41A > C46A C51C 1 0.709423 0.990863 1.010978 -21.00000 0.02795 AFIX 13 H51B 2 0.632267 0.981538 0.959899 -21.00000 -1.20000 AFIX 0 C52C 1 0.733055 1.102490 1.049045 -21.00000 0.02024 AFIX 23 H52C 2 0.813634 1.117531 1.089444 -21.00000 -1.20000 H52D 2 0.717951 1.145645 0.990457 -21.00000 -1.20000 AFIX 0 C53C 1 0.663526 1.130792 1.112735 -21.00000 0.03439 AFIX 23 H53C 2 0.584793 1.131586 1.068485 -21.00000 -1.20000 H53D 2 0.691686 1.200831 1.144032 -21.00000 -1.20000 AFIX 0 C54C 1 0.665666 1.058701 1.194795 -21.00000 0.06195 AFIX 23 H54C 2 0.741680 1.066349 1.245956 -21.00000 -1.20000 H54D 2 0.611857 1.076570 1.228574 -21.00000 -1.20000 AFIX 0 C55C 1 0.635641 0.950586 1.152884 -21.00000 0.06750 AFIX 23 H55C 2 0.556094 0.941480 1.108682 -21.00000 -1.20000 H55D 2 0.642744 0.905213 1.209220 -21.00000 -1.20000 AFIX 0 C56C 1 0.708708 0.917863 1.092537 -21.00000 0.05403 AFIX 23 H56C 2 0.786487 0.916159 1.138599 -21.00000 -1.20000 H56D 2 0.679702 0.847990 1.061112 -21.00000 -1.20000 AFIX 0 PART 0 FE1B 8 0.325806 0.476389 0.613655 11.00000 0.03224 0.01630 = 0.02200 0.00115 0.01131 0.00136 BR1B 9 0.324078 0.288699 0.613622 11.00000 0.04985 0.01794 = 0.03833 0.00146 0.01733 0.00220 P1B 7 0.136553 0.475297 0.565532 11.00000 0.03178 0.02090 = 0.02612 0.00081 0.01170 -0.00080 P2B 7 0.516313 0.512307 0.677385 11.00000 0.03335 0.01863 = 0.02936 0.00196 0.01424 0.00211 O1B 5 0.315926 0.457774 0.820883 11.00000 0.04808 0.04714 = 0.02988 0.00276 0.01174 -0.00079 O2B 5 0.317809 0.449472 0.401644 11.00000 0.04908 0.03996 = 0.02480 0.00021 0.01555 -0.00071 N1B 4 0.328449 0.626906 0.601425 11.00000 0.03235 0.02048 = 0.02597 0.00440 0.01067 0.00049 C1B 1 0.524374 0.652068 0.698900 11.00000 0.02967 0.02488 = 0.03828 0.00074 0.00788 -0.00207 AFIX 23 H1BA 2 0.540028 0.669882 0.771564 11.00000 -1.20000 H1BB 2 0.586578 0.686049 0.678952 11.00000 -1.20000 AFIX 0 C2B 1 0.418113 0.688367 0.639733 11.00000 0.03726 0.01424 = 0.03438 0.00104 0.01440 0.00069 AFIX 43 H2BA 2 0.415942 0.759336 0.629664 11.00000 -1.20000 AFIX 0 C3B 1 0.221792 0.664621 0.534986 11.00000 0.04052 0.02488 = 0.02857 0.00019 0.01114 0.00393 AFIX 13 H3BA 2 0.208714 0.637449 0.464335 11.00000 -1.20000 AFIX 0 C4B 1 0.128365 0.612763 0.568807 11.00000 0.03799 0.02826 = 0.03773 0.00497 0.01693 0.00447 AFIX 23 H4BA 2 0.054353 0.627722 0.523247 11.00000 -1.20000 H4BB 2 0.137133 0.638768 0.638153 11.00000 -1.20000 AFIX 0 C5B 1 0.222577 0.780026 0.533316 11.00000 0.03431 0.02451 = 0.03422 0.00256 0.00973 0.00311 C6B 1 0.234535 0.827785 0.448564 11.00000 0.05064 0.03871 = 0.04860 0.00779 0.01822 0.00088 AFIX 43 H6BA 2 0.243217 0.787841 0.394721 11.00000 -1.20000 AFIX 0 C7B 1 0.233799 0.929540 0.443005 11.00000 0.05487 0.03359 = 0.06080 0.02034 0.01052 -0.00742 AFIX 43 H7BA 2 0.241918 0.960554 0.385077 11.00000 -1.20000 AFIX 0 C8B 1 0.221364 0.990248 0.520529 11.00000 0.05561 0.02373 = 0.07356 0.00629 0.00182 0.00564 AFIX 43 H8BA 2 0.221713 1.062235 0.516558 11.00000 -1.20000 AFIX 0 C9B 1 0.208447 0.942992 0.603755 11.00000 0.07788 0.03175 = 0.05839 -0.00757 0.00816 0.01750 AFIX 43 H9BA 2 0.197793 0.983004 0.656594 11.00000 -1.20000 AFIX 0 C10B 1 0.210819 0.838183 0.611185 11.00000 0.07631 0.02906 = 0.04611 0.00374 0.01570 0.01324 AFIX 43 H10B 2 0.204365 0.807025 0.669603 11.00000 -1.20000 AFIX 0 C11B 1 0.322111 0.471655 0.742936 11.00000 0.03010 0.02136 = 0.02922 0.00066 0.00850 0.00053 C12B 1 0.323143 0.461535 0.482884 11.00000 0.03412 0.01703 = 0.04346 -0.00038 0.01490 0.00053 C21B 1 0.052109 0.419304 0.440162 11.00000 0.03349 0.03071 = 0.03006 0.00071 0.01042 -0.00431 C22B 1 0.080390 0.331591 0.404112 11.00000 0.04939 0.04820 = 0.04184 -0.01193 -0.00020 0.00216 AFIX 43 H22B 2 0.145407 0.302278 0.442443 11.00000 -1.20000 AFIX 0 C23B 1 0.011556 0.285397 0.309215 11.00000 0.07376 0.05762 = 0.04716 -0.02200 0.00367 -0.00162 AFIX 43 H23B 2 0.029841 0.223994 0.284292 11.00000 -1.20000 AFIX 0 C24B 1 -0.080066 0.327713 0.253531 11.00000 0.05919 0.05297 = 0.02818 -0.00757 0.00024 -0.00253 AFIX 43 H24B 2 -0.124423 0.296786 0.189119 11.00000 -1.20000 AFIX 0 C25B 1 -0.109192 0.414220 0.289051 11.00000 0.06000 0.06708 = 0.03682 0.00271 -0.00054 0.00978 AFIX 43 H25B 2 -0.174144 0.442709 0.249316 11.00000 -1.20000 AFIX 0 C26B 1 -0.045580 0.461262 0.382179 11.00000 0.05892 0.04750 = 0.03621 0.00544 0.00224 0.01218 AFIX 43 H26B 2 -0.067183 0.521006 0.406935 11.00000 -1.20000 AFIX 0 C31B 1 0.062256 0.424142 0.648718 11.00000 0.03254 0.03228 = 0.02395 0.00293 0.01036 -0.00207 C32B 1 0.066150 0.324086 0.672458 11.00000 0.05864 0.03277 = 0.07373 0.01783 0.04177 0.00575 AFIX 43 H32B 2 0.106529 0.281088 0.645049 11.00000 -1.20000 AFIX 0 C33B 1 0.010666 0.285578 0.736968 11.00000 0.06634 0.04445 = 0.08264 0.03133 0.04083 0.00786 AFIX 43 H33B 2 0.010732 0.215297 0.750751 11.00000 -1.20000 AFIX 0 C34B 1 -0.043016 0.346012 0.780129 11.00000 0.04280 0.05089 = 0.05046 0.01919 0.02144 0.00141 AFIX 43 H34B 2 -0.078212 0.319094 0.825808 11.00000 -1.20000 AFIX 0 C35B 1 -0.046637 0.445899 0.758015 11.00000 0.06161 0.05406 = 0.05484 0.01084 0.04020 0.00877 AFIX 43 H35B 2 -0.084870 0.488456 0.788283 11.00000 -1.20000 AFIX 0 C36B 1 0.005005 0.486513 0.691567 11.00000 0.05583 0.03439 = 0.05407 0.01080 0.02850 0.00790 AFIX 43 H36B 2 0.001179 0.556060 0.675672 11.00000 -1.20000 AFIX 0 PART 1 SAME 0.005 C41A > C46A C41B 1 0.613388 0.484333 0.610080 31.00000 0.03411 AFIX 13 H41B 2 0.690868 0.495257 0.660543 31.00000 -1.20000 AFIX 0 C42B 1 0.592719 0.372739 0.571625 31.00000 0.03097 AFIX 23 H42C 2 0.603754 0.328798 0.629429 31.00000 -1.20000 H42D 2 0.513994 0.357097 0.526428 31.00000 -1.20000 AFIX 0 C43B 1 0.671322 0.348791 0.514801 31.00000 0.04377 AFIX 23 H43C 2 0.749130 0.354050 0.562586 31.00000 -1.20000 H43D 2 0.650594 0.277592 0.484952 31.00000 -1.20000 AFIX 0 C44B 1 0.666680 0.420870 0.431993 31.00000 0.04612 AFIX 23 H44C 2 0.723023 0.406002 0.400007 31.00000 -1.20000 H44D 2 0.591512 0.409191 0.379632 31.00000 -1.20000 AFIX 0 C45B 1 0.689128 0.530233 0.471274 31.00000 0.04155 AFIX 23 H45C 2 0.680246 0.574613 0.413990 31.00000 -1.20000 H45D 2 0.767859 0.543895 0.516919 31.00000 -1.20000 AFIX 0 C46B 1 0.610726 0.557893 0.528352 31.00000 0.03696 AFIX 23 H46C 2 0.634265 0.628577 0.559191 31.00000 -1.20000 H46D 2 0.533095 0.555121 0.480639 31.00000 -1.20000 AFIX 0 PART 2 SAME 0.005 C41A > C46A C41D 1 0.581393 0.490949 0.574453 -31.00000 0.03311 AFIX 13 H41C 2 0.528313 0.515226 0.511839 -31.00000 -1.20000 AFIX 0 C42D 1 0.578488 0.377305 0.553440 -31.00000 0.05126 AFIX 23 H42E 2 0.499757 0.345302 0.533900 -31.00000 -1.20000 H42F 2 0.621942 0.347400 0.616193 -31.00000 -1.20000 AFIX 0 C43D 1 0.625830 0.351734 0.470853 -31.00000 0.05997 AFIX 23 H43E 2 0.631506 0.277293 0.467593 -31.00000 -1.20000 H43F 2 0.573523 0.368508 0.405183 -31.00000 -1.20000 AFIX 0 C44D 1 0.740256 0.409223 0.487609 -31.00000 0.05886 AFIX 23 H44E 2 0.795399 0.385843 0.548417 -31.00000 -1.20000 H44F 2 0.764892 0.394705 0.429006 -31.00000 -1.20000 AFIX 0 C45D 1 0.736417 0.521413 0.500918 -31.00000 0.04879 AFIX 23 H45E 2 0.686438 0.545214 0.437450 -31.00000 -1.20000 H45F 2 0.812682 0.557283 0.513904 -31.00000 -1.20000 AFIX 0 C46D 1 0.694477 0.550278 0.587557 -31.00000 0.03500 AFIX 23 H46E 2 0.749503 0.535276 0.652533 -31.00000 -1.20000 H46F 2 0.687687 0.624572 0.589296 -31.00000 -1.20000 AFIX 0 PART 1 SAME 0.005 C41A > C46A C51B 1 0.584801 0.474808 0.807578 41.00000 0.02085 AFIX 13 H51C 2 0.543740 0.505647 0.849090 41.00000 -1.20000 AFIX 0 C52B 1 0.573586 0.360835 0.822705 41.00000 0.03643 AFIX 23 H52E 2 0.618427 0.325608 0.788751 41.00000 -1.20000 H52F 2 0.494002 0.331561 0.792809 41.00000 -1.20000 AFIX 0 C53B 1 0.615406 0.345155 0.935363 41.00000 0.04119 AFIX 23 H53E 2 0.567369 0.377250 0.968034 41.00000 -1.20000 H53F 2 0.609301 0.270979 0.945756 41.00000 -1.20000 AFIX 0 C54B 1 0.736332 0.391191 0.984394 41.00000 0.05891 AFIX 23 H54E 2 0.759632 0.382572 1.057937 41.00000 -1.20000 H54F 2 0.785405 0.354452 0.956509 41.00000 -1.20000 AFIX 0 C55B 1 0.750688 0.502540 0.966525 41.00000 0.04731 AFIX 23 H55E 2 0.831384 0.528835 0.994205 41.00000 -1.20000 H55F 2 0.710140 0.540595 1.002796 41.00000 -1.20000 AFIX 0 C56B 1 0.706295 0.521628 0.854203 41.00000 0.04462 AFIX 23 H56E 2 0.711425 0.596197 0.845690 41.00000 -1.20000 H56F 2 0.753052 0.491206 0.819051 41.00000 -1.20000 AFIX 0 PART 2 SAME 0.005 C41A > C46A C51D 1 0.617486 0.461566 0.787663 -41.00000 0.03385 AFIX 13 H51D 2 0.650972 0.408538 0.757799 -41.00000 -1.20000 AFIX 0 C52D 1 0.565686 0.403559 0.856706 -41.00000 0.05611 AFIX 23 H52G 2 0.535844 0.451965 0.894007 -41.00000 -1.20000 H52H 2 0.502506 0.353437 0.815915 -41.00000 -1.20000 AFIX 0 C53D 1 0.653651 0.348139 0.930982 -41.00000 0.05257 AFIX 23 H53G 2 0.619549 0.312208 0.976768 -41.00000 -1.20000 H53H 2 0.678680 0.296035 0.893398 -41.00000 -1.20000 AFIX 0 C54D 1 0.754165 0.420437 0.992905 -41.00000 0.11306 AFIX 23 H54G 2 0.731489 0.465385 1.038824 -41.00000 -1.20000 H54H 2 0.812435 0.380423 1.034877 -41.00000 -1.20000 AFIX 0 C55D 1 0.802259 0.484576 0.928235 -41.00000 0.03754 AFIX 23 H55G 2 0.840979 0.440947 0.894817 -41.00000 -1.20000 H55H 2 0.859547 0.537759 0.972050 -41.00000 -1.20000 AFIX 0 C56D 1 0.717212 0.536875 0.847486 -41.00000 0.05686 AFIX 23 H56G 2 0.690743 0.592376 0.879806 -41.00000 -1.20000 H56H 2 0.753836 0.567993 0.801112 -41.00000 -1.20000 AFIX 0 PART 1 F1 6 0.415659 0.798613 0.836579 61.00000 0.05811 F2 6 0.279871 0.667756 0.817129 61.00000 0.06139 F3 6 0.365516 0.750314 0.970155 61.00000 0.04344 F4 6 0.458657 0.645806 0.902719 61.00000 0.05156 B1 3 0.378209 0.716479 0.881595 61.00000 0.03607 PART 2 F1A 6 0.494483 0.808762 0.890553 -61.00000 0.06088 F2A 6 0.339483 0.694727 0.837295 -61.00000 0.07252 F3A 6 0.410976 0.755493 1.002293 -61.00000 0.04506 F4A 6 0.502809 0.650919 0.942923 -61.00000 0.06047 B1A 3 0.434146 0.726553 0.917250 -61.00000 0.02909 PART 1 F5 6 0.945177 0.813446 0.756009 71.00000 0.08395 F6 6 0.827380 0.666249 0.726948 71.00000 0.06020 F7 6 0.765800 0.800087 0.652122 71.00000 0.08173 F8 6 0.886764 0.721933 0.600173 71.00000 0.04993 B2 3 0.861015 0.750643 0.684060 71.00000 0.03055 PART 2 F5A 6 1.025317 0.809680 0.766225 -71.00000 0.08774 F6A 6 0.898028 0.675444 0.763095 -71.00000 0.06010 F7A 6 0.840777 0.825346 0.698254 -71.00000 0.07123 F8A 6 0.928922 0.725697 0.619870 -71.00000 0.04995 B2A 3 0.922983 0.757582 0.711862 -71.00000 0.04614 PART 0 O1S 5 0.588214 0.400933 1.167791 11.00000 0.07163 0.17983 = 0.06817 -0.00620 0.01672 0.03946 C1S 1 0.499017 0.324283 1.167505 11.00000 0.15354 0.07098 = 0.05593 -0.01556 0.03433 0.02098 AFIX 23 H1SA 2 0.519066 0.289382 1.231526 11.00000 -1.20000 H1SB 2 0.483413 0.272510 1.110659 11.00000 -1.20000 AFIX 0 C2S 1 0.399133 0.380872 1.155915 11.00000 0.11827 0.08455 = 0.11502 -0.05341 0.07758 -0.02721 AFIX 23 H2SA 2 0.328648 0.337312 1.118299 11.00000 -1.20000 H2SB 2 0.395697 0.403250 1.222681 11.00000 -1.20000 AFIX 0 C3S 1 0.416103 0.467812 1.100118 11.00000 0.06486 0.18226 = 0.05829 -0.00501 0.01661 0.03943 AFIX 23 H3SA 2 0.377011 0.525268 1.113693 11.00000 -1.20000 H3SB 2 0.389886 0.449588 1.026592 11.00000 -1.20000 AFIX 0 C4S 1 0.540408 0.493502 1.140482 11.00000 0.09467 0.09167 = 0.14782 0.00906 0.07067 -0.00761 AFIX 23 H4SA 2 0.567928 0.525046 1.088480 11.00000 -1.20000 H4SB 2 0.561583 0.542564 1.200181 11.00000 -1.20000 AFIX 0 O2S 5 0.739258 1.075282 0.450715 11.00000 0.06043 0.20258 = 0.10862 -0.01546 0.02638 0.03865 C5S 1 0.835996 1.152160 0.461154 11.00000 0.07359 0.16903 = 0.09207 0.04164 0.03967 0.05175 AFIX 23 H5SA 2 0.822531 1.192817 0.400878 11.00000 -1.20000 H5SB 2 0.852060 1.199009 0.521847 11.00000 -1.20000 AFIX 0 C6S 1 0.928440 1.089162 0.470912 11.00000 0.06266 0.11539 = 0.09734 0.02821 0.02022 0.03276 AFIX 23 H6SA 2 0.932088 1.068710 0.403727 11.00000 -1.20000 H6SB 2 1.001442 1.126969 0.511786 11.00000 -1.20000 AFIX 0 C7S 1 0.901725 1.001991 0.520186 11.00000 0.11963 0.08492 = 0.09303 0.00482 0.03214 0.00100 AFIX 23 H7SA 2 0.924976 1.016508 0.594168 11.00000 -1.20000 H7SB 2 0.937173 0.942332 0.505588 11.00000 -1.20000 AFIX 0 C8S 1 0.780064 0.985549 0.475030 11.00000 0.08135 0.14654 = 0.12635 -0.03792 0.04806 -0.00137 AFIX 23 H8SA 2 0.759220 0.938814 0.413661 11.00000 -1.20000 H8SB 2 0.746985 0.953267 0.523290 11.00000 -1.20000 AFIX 0 PART 1 SAME 0.005 O1S > C4S O3S 5 0.893541 0.788998 1.197047 81.00000 0.07475 C9S 1 0.922165 0.820727 1.301859 81.00000 0.07547 AFIX 23 H9SA 2 0.883315 0.880378 1.310165 81.00000 -1.20000 H9SB 2 1.004233 0.839591 1.332639 81.00000 -1.20000 AFIX 0 C10S 1 0.884002 0.730212 1.349827 81.00000 0.08723 AFIX 23 H10C 2 0.945701 0.687146 1.376289 81.00000 -1.20000 H10D 2 0.859146 0.752786 1.406184 81.00000 -1.20000 AFIX 0 C11S 1 0.791930 0.674210 1.271189 81.00000 0.14218 AFIX 23 H11A 2 0.719259 0.695795 1.271246 81.00000 -1.20000 H11B 2 0.790687 0.599691 1.279599 81.00000 -1.20000 AFIX 0 C12S 1 0.813999 0.700283 1.176510 81.00000 0.06330 AFIX 23 H12A 2 0.843762 0.642445 1.150880 81.00000 -1.20000 H12B 2 0.743289 0.713428 1.124283 81.00000 -1.20000 AFIX 0 PART 2 SAME 0.005 O1S > C4S O3X 5 0.970266 0.705216 1.314186 -81.00000 0.09853 C9X 1 0.940639 0.786479 1.367686 -81.00000 0.07710 AFIX 23 H9XA 2 0.965642 0.854034 1.348146 -81.00000 -1.20000 H9XB 2 0.975438 0.782959 1.441536 -81.00000 -1.20000 AFIX 0 C10X 1 0.815096 0.769836 1.337497 -81.00000 0.09475 AFIX 23 H10E 2 0.792106 0.752027 1.396525 -81.00000 -1.20000 H10F 2 0.782579 0.832935 1.311288 -81.00000 -1.20000 AFIX 0 C11X 1 0.775831 0.687401 1.260332 -81.00000 0.04013 AFIX 23 H11C 2 0.709743 0.703786 1.204469 -81.00000 -1.20000 H11D 2 0.755664 0.622899 1.288267 -81.00000 -1.20000 AFIX 0 C12X 1 0.874465 0.679632 1.225408 -81.00000 0.06743 AFIX 23 H12C 2 0.873550 0.609389 1.197730 -81.00000 -1.20000 H12D 2 0.874555 0.728176 1.172778 -81.00000 -1.20000 AFIX 0 PART 1 SAME 0.005 O1S > C4S O4S 5 0.399982 0.693878 0.394884 91.00000 0.05057 C13S 1 0.484626 0.780120 0.427096 91.00000 0.05431 AFIX 23 H13A 2 0.541173 0.768730 0.492544 91.00000 -1.20000 H13B 2 0.450462 0.842951 0.435073 91.00000 -1.20000 AFIX 0 C14S 1 0.538113 0.790192 0.346753 91.00000 0.05705 AFIX 23 H14A 2 0.544232 0.862260 0.328800 91.00000 -1.20000 H14B 2 0.614463 0.768327 0.370838 91.00000 -1.20000 AFIX 0 C15S 1 0.468008 0.725894 0.260474 91.00000 0.06337 AFIX 23 H15A 2 0.513648 0.694080 0.225023 91.00000 -1.20000 H15B 2 0.413873 0.765170 0.212459 91.00000 -1.20000 AFIX 0 C16S 1 0.408915 0.647078 0.305582 91.00000 0.04456 AFIX 23 H16A 2 0.333307 0.623249 0.257457 91.00000 -1.20000 H16B 2 0.452084 0.587463 0.322031 91.00000 -1.20000 AFIX 0 PART 2 SAME 0.005 O1S > C4S O4X 5 0.447379 0.678011 0.425880 -91.00000 0.04970 C13X 1 0.524141 0.768739 0.436906 -91.00000 0.08399 AFIX 23 H13C 2 0.601843 0.751115 0.451840 -91.00000 -1.20000 H13D 2 0.521888 0.815471 0.492564 -91.00000 -1.20000 AFIX 0 C14X 1 0.486629 0.818143 0.338272 -91.00000 0.09325 AFIX 23 H14C 2 0.440861 0.873842 0.342447 -91.00000 -1.20000 H14D 2 0.552415 0.847313 0.320587 -91.00000 -1.20000 AFIX 0 C15X 1 0.420861 0.739238 0.263770 -91.00000 0.09445 AFIX 23 H15C 2 0.468084 0.706645 0.230535 -91.00000 -1.20000 H15D 2 0.359073 0.767063 0.211698 -91.00000 -1.20000 AFIX 0 C16X 1 0.376185 0.665287 0.323346 -91.00000 0.14748 AFIX 23 H16C 2 0.298842 0.677711 0.318501 -91.00000 -1.20000 H16D 2 0.373833 0.594466 0.296360 -91.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM d1431 in P1 REM R1 = 0.0441 for 14716 Fo > 4sig(Fo) and 0.0586 for all 18201 data REM 1027 parameters refined using 398 restraints END WGHT 0.0702 0.5761 REM Instructions for potential hydrogen bonds HTAB C1A F7A HTAB C3A F5A EQIV $1 x+1, y, z HTAB C4A F3_$1 HTAB C22A Br1A HTAB C26A F3_$1 HTAB C26A F3A_$1 HTAB C32A Br1A HTAB C41A F7A HTAB C42A Br1A HTAB C52A Br1A HTAB C56C Br1C HTAB C1B F4 HTAB C1B F4A HTAB C4B F2 HTAB C22B Br1B HTAB C32B Br1B EQIV $2 x-1, y, z HTAB C36B F8A_$2 HTAB C42B Br1B HTAB C46B O4S HTAB C41D O2B HTAB C41D O4X HTAB C42D Br1B HTAB C46D F6A HTAB C51B F4 HTAB C52B Br1B HTAB C52D O1B HTAB C52D Br1B HTAB C56D F6A HTAB C4S F4A HTAB C9X Br1C HTAB C16X O2B REM Highest difference peak 0.734, deepest hole -0.485, 1-sigma level 0.077 Q1 1 1.0179 1.2421 1.0322 11.00000 0.05 0.73 Q2 1 0.3720 0.3062 0.6668 11.00000 0.05 0.73 Q3 1 0.9511 1.1778 0.9660 11.00000 0.05 0.72 Q4 1 0.3149 0.2235 0.6029 11.00000 0.05 0.68 Q5 1 0.5407 0.7963 0.9219 11.00000 0.05 0.68 Q6 1 0.4570 0.8069 0.8600 11.00000 0.05 0.66 Q7 1 0.3945 0.2885 0.6164 11.00000 0.05 0.65 Q8 1 0.3253 0.3746 0.6134 11.00000 0.05 0.63 Q9 1 0.7951 0.7930 0.6978 11.00000 0.05 0.60 Q10 1 0.7833 0.6844 0.7021 11.00000 0.05 0.60 Q11 1 0.9953 1.0953 1.0055 11.00000 0.05 0.59 Q12 1 0.7724 1.0613 0.7607 11.00000 0.05 0.57 Q13 1 0.1352 0.5429 0.5720 11.00000 0.05 0.56 Q14 1 0.8627 0.6654 0.7528 11.00000 0.05 0.55 Q15 1 0.9991 0.9206 0.9952 11.00000 0.05 0.53 Q16 1 0.5415 0.6827 0.9336 11.00000 0.05 0.51 Q17 1 0.7155 0.5717 0.4960 11.00000 0.05 0.51 Q18 1 0.2769 0.4355 0.5658 11.00000 0.05 0.50 Q19 1 0.9483 0.9917 0.9488 11.00000 0.05 0.50 Q20 1 0.6933 0.3335 0.9215 11.00000 0.05 0.49 Q21 1 0.7952 0.3989 0.9716 11.00000 0.05 0.49 Q22 1 1.1858 0.9352 1.0570 11.00000 0.05 0.49 Q23 1 0.6376 0.3641 0.8090 11.00000 0.05 0.49 Q24 1 0.7199 0.4664 0.4599 11.00000 0.05 0.48 Q25 1 0.6005 0.9774 1.1356 11.00000 0.05 0.48 Q26 1 0.3393 0.5558 0.6275 11.00000 0.05 0.48 Q27 1 0.2812 0.5375 0.5794 11.00000 0.05 0.47 Q28 1 0.6382 1.1470 0.7044 11.00000 0.05 0.46 Q29 1 0.5760 1.0807 1.1295 11.00000 0.05 0.46 Q30 1 0.3857 0.4904 0.6728 11.00000 0.05 0.46 Q31 1 0.9847 0.7596 0.7568 11.00000 0.05 0.46 Q32 1 0.5281 0.5830 0.6857 11.00000 0.05 0.45 Q33 1 1.0398 1.1386 1.0475 11.00000 0.05 0.45 Q34 1 0.3755 0.4415 0.6152 11.00000 0.05 0.44 Q35 1 0.9472 1.0344 0.9985 11.00000 0.05 0.43 Q36 1 1.0560 1.0356 1.0642 11.00000 0.05 0.43 Q37 1 0.3570 0.5444 0.6478 11.00000 0.05 0.43 Q38 1 0.6085 0.9003 1.1180 11.00000 0.05 0.43 Q39 1 0.7932 0.8870 0.9307 11.00000 0.05 0.42 Q40 1 0.9099 0.8408 0.7472 11.00000 0.05 0.42 ; _shelx_res_checksum 96932 _shelx_hkl_file ; -1 0 0 760.22 18.60 -1 0 0 710.23 22.50 -1 0 0 756.92 22.50 1 0 0 734.83 18.60 1 0 0 789.32 22.70 -2 0 0 641.84 15.80 -2 0 0 645.74 15.80 -2 0 0 604.54 19.10 2 0 0 628.94 19.10 2 0 0 639.74 15.80 2 0 0 597.94 15.80 -3 0 0 3160.28 73.09 -3 0 0 3147.39 81.29 -3 0 0 3398.06 81.39 -3 0 0 3212.68 98.69 3 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1033.20 26.00 -5 -2 0 596.94 16.40 -5 -2 0 616.64 14.00 -5 -2 0 615.04 19.20 -5 -2 0 625.34 15.90 -5 -2 0 596.84 15.80 5 2 0 562.54 16.10 5 2 0 607.84 19.20 -6 -2 0 56.19 4.50 -6 -2 0 70.89 4.90 -6 -2 0 67.69 3.80 -6 -2 0 66.19 2.70 -6 -2 0 68.39 3.90 6 2 0 64.09 4.10 6 2 0 59.19 4.50 -7 -2 0 671.43 16.00 -7 -2 0 660.43 18.40 -7 -2 0 693.83 22.20 -7 -2 0 707.43 18.50 -7 -2 0 687.73 19.20 7 2 0 722.13 22.30 7 2 0 699.73 18.80 -8 -2 0 107.79 3.60 -8 -2 0 111.29 5.40 -8 -2 0 110.39 6.30 -8 -2 0 110.99 6.70 -8 -2 0 106.09 5.30 8 2 0 102.89 6.30 8 2 0 114.29 5.70 -9 -2 0 3.50 3.30 -9 -2 0 -1.90 2.20 -9 -2 0 -2.30 3.30 -9 -2 0 1.00 1.40 -9 -2 0 1.60 2.70 9 2 0 1.60 3.20 9 2 0 4.30 2.80 -10 -2 0 72.39 5.30 -10 -2 0 68.79 7.30 -10 -2 0 67.69 3.00 -10 -2 0 60.89 5.00 10 2 0 72.19 7.10 10 2 0 65.49 6.00 -11 -2 0 17.20 4.40 -11 -2 0 18.30 4.70 11 2 0 20.10 4.80 11 2 0 22.30 4.00 -12 -2 0 17.20 4.70 -12 -2 0 11.80 5.00 12 2 0 12.90 4.80 12 2 0 19.50 4.40 -13 -2 0 9.20 5.50 -13 -2 0 -0.60 5.20 13 2 0 1.20 4.80 13 2 0 2.50 4.50 -14 -2 0 7.00 5.90 -14 -2 0 3.20 5.90 14 2 0 8.80 5.80 14 2 0 7.50 5.40 -15 -2 0 25.20 6.90 -15 -2 0 14.40 7.00 15 2 0 16.80 6.30 15 2 0 19.70 6.70 15 -3 0 1.50 6.00 15 -3 0 7.20 6.00 -15 3 0 -5.60 6.80 14 -3 0 -0.60 4.60 14 -3 0 -2.30 5.00 -14 3 0 -2.90 6.00 13 -3 0 21.60 5.00 13 -3 0 20.80 4.70 -13 3 0 31.20 6.20 12 -3 0 2.50 3.80 12 -3 0 2.40 4.30 -12 3 0 4.80 5.10 11 -3 0 158.18 8.00 11 -3 0 138.59 8.90 -11 3 0 156.48 9.90 10 -3 0 3.20 3.10 10 -3 0 0.00 3.30 -10 3 0 -1.70 3.90 9 -3 0 34.20 3.10 9 -3 0 32.40 3.80 9 -3 0 31.30 3.40 -9 3 0 25.90 2.70 -9 3 0 30.90 4.20 -9 3 0 29.40 4.30 8 -3 0 1.70 2.20 8 -3 0 2.30 2.40 8 -3 0 0.40 2.80 -8 3 0 0.80 3.10 -8 3 0 -0.20 2.10 7 -3 0 47.50 4.80 7 -3 0 47.60 4.00 7 -3 0 46.70 4.10 -7 3 0 68.29 5.40 -7 3 0 57.99 4.00 6 -3 0 719.93 22.50 6 -3 0 720.13 18.90 6 -3 0 743.73 18.60 6 -3 0 722.43 18.60 -6 3 0 655.53 22.50 -6 3 0 673.43 18.50 5 -3 0 283.77 9.90 5 -3 0 291.87 8.30 5 -3 0 288.07 8.30 5 -3 0 291.57 8.20 -5 3 0 272.97 10.10 -5 3 0 268.97 8.20 4 -3 0 249.78 7.10 4 -3 0 255.17 5.90 4 -3 0 251.97 8.70 4 -3 0 244.58 7.20 -4 3 0 231.98 8.80 3 -3 0 31.80 2.50 3 -3 0 33.30 2.70 3 -3 0 36.20 3.20 3 -3 0 35.10 1.90 -3 3 0 49.90 3.40 2 -3 0 107.49 3.20 2 -3 0 105.09 4.30 2 -3 0 98.89 3.60 2 -3 0 104.09 3.50 -2 3 0 109.89 4.40 1 -3 0 36.00 2.20 1 -3 0 38.90 2.30 1 -3 0 35.50 2.00 1 -3 0 37.00 2.20 1 -3 0 38.80 2.60 -1 3 0 49.00 2.80 0 -3 0 2385.56 55.99 0 -3 0 2298.57 59.29 0 -3 0 2469.85 71.69 0 -3 0 2390.16 59.19 0 -3 0 2323.57 60.49 0 3 0 2479.75 71.79 -1 -3 0 453.95 11.90 -1 -3 0 478.55 14.40 -1 -3 0 501.05 11.50 -1 -3 0 470.45 12.50 -1 -3 0 466.15 12.00 1 3 0 460.25 12.00 1 3 0 466.15 14.50 -2 -3 0 1111.29 34.10 -2 -3 0 1120.79 29.10 -2 -3 0 1144.29 25.70 -2 -3 0 1149.19 26.90 -2 -3 0 1088.79 28.20 -2 -3 0 1140.19 28.30 2 3 0 1143.89 28.60 2 3 0 1150.18 34.20 -3 -3 0 1.30 1.30 -3 -3 0 2.50 1.80 -3 -3 0 2.40 1.70 -3 -3 0 4.30 1.50 -3 -3 0 1.40 1.40 -4 -3 0 138.49 4.20 -4 -3 0 129.89 4.50 -4 -3 0 143.19 4.70 -4 -3 0 141.39 5.60 -4 -3 0 137.09 5.30 4 3 0 126.59 5.50 4 3 0 122.89 4.70 -5 -3 0 584.54 15.20 -5 -3 0 574.24 15.30 -5 -3 0 592.64 13.60 -5 -3 0 582.54 16.00 -5 -3 0 574.24 18.40 5 3 0 570.44 15.50 5 3 0 564.14 18.50 -6 -3 0 347.77 9.70 -6 -3 0 334.37 10.30 -6 -3 0 330.67 11.60 -6 -3 0 340.07 8.40 -6 -3 0 332.87 9.50 -6 -3 0 340.67 9.70 6 3 0 321.77 9.90 6 3 0 311.87 11.60 -7 -3 0 21.70 2.10 -7 -3 0 24.00 3.20 -7 -3 0 31.10 3.40 -7 -3 0 29.20 2.00 -7 -3 0 27.10 2.70 7 3 0 34.70 3.00 7 3 0 34.00 3.40 -8 -3 0 23.80 2.00 -8 -3 0 25.40 2.80 -8 -3 0 24.40 3.50 -8 -3 0 27.00 3.70 -8 -3 0 27.20 3.00 8 3 0 25.60 3.50 8 3 0 25.80 3.00 -9 -3 0 14.40 2.70 -9 -3 0 23.60 2.10 -9 -3 0 14.00 2.90 -9 -3 0 13.40 3.80 -9 -3 0 20.10 3.90 9 3 0 21.10 3.80 9 3 0 15.60 3.10 -10 -3 0 217.98 9.90 -10 -3 0 240.58 10.80 -10 -3 0 241.48 8.80 -10 -3 0 231.58 6.40 10 3 0 212.88 10.70 10 3 0 227.98 9.00 -11 -3 0 31.90 5.20 -11 -3 0 30.20 4.90 11 3 0 31.10 4.90 11 3 0 33.30 4.20 -12 -3 0 -4.60 4.60 -12 -3 0 3.10 4.80 12 3 0 5.20 4.70 12 3 0 0.90 3.90 -13 -3 0 -1.60 5.00 -13 -3 0 6.70 5.50 13 3 0 4.20 5.30 13 3 0 0.70 4.40 -14 -3 0 -3.60 5.50 -14 -3 0 -5.20 5.90 14 3 0 0.70 5.20 14 3 0 -5.90 5.70 15 -4 0 6.40 6.00 15 -4 0 -3.50 5.90 -15 4 0 -2.60 7.10 14 -4 0 6.70 4.80 14 -4 0 -1.40 5.00 -14 4 0 2.60 6.40 13 -4 0 35.20 5.20 13 -4 0 33.50 5.50 -13 4 0 35.60 6.40 12 -4 0 109.79 9.10 12 -4 0 110.39 8.10 -12 4 0 127.29 10.30 11 -4 0 9.10 3.70 11 -4 0 17.80 4.40 -11 4 0 17.90 4.90 -11 4 0 17.90 5.00 10 -4 0 349.47 13.30 10 -4 0 342.57 11.50 -10 4 0 325.77 14.00 -10 4 0 328.37 13.60 9 -4 0 196.48 9.30 9 -4 0 205.28 8.00 9 -4 0 212.88 8.00 -9 4 0 207.98 9.90 8 -4 0 2.30 2.30 8 -4 0 5.30 2.90 8 -4 0 4.10 2.40 -8 4 0 13.00 3.50 7 -4 0 528.05 17.70 7 -4 0 527.55 14.80 7 -4 0 530.15 14.70 7 -4 0 558.24 14.70 -7 4 0 512.85 17.90 6 -4 0 1289.97 32.90 6 -4 0 1267.57 33.30 6 -4 0 1325.57 32.90 6 -4 0 1285.77 39.80 -6 4 0 1288.17 39.90 5 -4 0 27.90 2.30 5 -4 0 28.40 2.10 5 -4 0 34.00 3.90 5 -4 0 29.00 2.30 5 -4 0 34.60 1.80 -5 4 0 25.00 2.90 4 -4 0 105.29 4.10 4 -4 0 103.99 4.00 4 -4 0 107.09 3.10 4 -4 0 105.79 5.00 -4 4 0 89.79 5.10 3 -4 0 683.73 21.50 3 -4 0 694.73 17.80 3 -4 0 670.13 17.70 3 -4 0 708.53 15.90 -3 4 0 700.33 21.50 2 -4 0 1011.10 22.80 2 -4 0 1017.20 25.30 2 -4 0 986.30 30.50 2 -4 0 980.30 25.30 -2 4 0 1033.80 30.60 1 -4 0 661.63 20.20 1 -4 0 660.73 15.80 1 -4 0 663.53 15.30 1 -4 0 661.43 16.70 1 -4 0 645.34 16.70 -1 4 0 676.43 20.30 0 -4 0 3392.16 77.49 0 -4 0 3327.17 99.09 0 -4 0 3307.77 81.99 0 -4 0 3360.86 81.99 0 -4 0 3268.37 73.99 0 -4 0 3269.57 83.89 0 4 0 3303.07 99.09 -1 -4 0 763.72 17.70 -1 -4 0 771.22 23.20 -1 -4 0 758.32 18.40 -1 -4 0 740.03 19.20 -1 -4 0 768.62 19.30 -1 -4 0 754.12 19.90 1 4 0 791.12 23.30 1 4 0 775.42 19.30 -2 -4 0 369.96 8.80 -2 -4 0 360.16 11.20 -2 -4 0 357.86 9.90 -2 -4 0 357.86 9.20 -2 -4 0 352.36 9.30 -2 -4 0 352.86 9.30 2 4 0 341.67 11.30 2 4 0 334.37 9.30 -3 -4 0 491.55 12.70 -3 -4 0 499.05 13.30 -3 -4 0 491.25 12.70 -3 -4 0 497.65 11.70 -3 -4 0 494.55 12.40 -3 -4 0 481.85 15.20 3 4 0 472.95 12.80 3 4 0 456.85 15.30 -4 -4 0 474.15 15.50 -4 -4 0 497.55 13.00 -4 -4 0 493.45 13.70 -4 -4 0 496.05 11.80 -4 -4 0 488.85 12.90 4 4 0 481.85 15.60 4 4 0 486.25 13.10 -5 -4 0 972.90 30.40 -5 -4 0 989.40 26.10 -5 -4 0 983.00 25.30 -5 -4 0 1025.20 22.80 -5 -4 0 980.30 25.30 5 4 0 989.70 30.60 5 4 0 974.20 25.60 -6 -4 0 492.85 11.80 -6 -4 0 468.75 15.70 -6 -4 0 478.55 13.20 -6 -4 0 486.45 13.90 -6 -4 0 480.85 13.20 6 4 0 476.35 15.90 6 4 0 475.55 13.40 -7 -4 0 34.70 2.90 -7 -4 0 33.90 3.00 -7 -4 0 41.10 3.10 -7 -4 0 33.00 2.90 -7 -4 0 32.20 3.30 -7 -4 0 34.00 3.60 7 4 0 33.00 3.50 7 4 0 43.90 3.20 -8 -4 0 -1.30 3.00 -8 -4 0 -1.20 3.20 -8 -4 0 0.80 2.50 -8 -4 0 -0.70 2.10 -8 -4 0 0.60 1.80 8 4 0 6.80 2.60 8 4 0 6.20 3.10 -9 -4 0 170.78 8.40 -9 -4 0 181.38 5.70 -9 -4 0 167.38 8.60 -9 -4 0 167.48 7.10 -9 -4 0 168.58 7.20 9 4 0 153.18 8.60 9 4 0 163.68 7.50 -10 -4 0 166.38 5.70 -10 -4 0 165.28 7.50 -10 -4 0 158.48 8.90 -10 -4 0 154.88 9.00 10 4 0 146.29 9.10 10 4 0 156.18 8.00 -11 -4 0 8.40 4.40 -11 -4 0 10.60 4.60 -11 -4 0 12.40 2.50 11 4 0 6.50 4.40 11 4 0 8.30 3.70 -12 -4 0 -0.60 5.10 -12 -4 0 1.70 4.70 12 4 0 -0.90 4.00 12 4 0 -1.50 4.60 -13 -4 0 3.80 5.00 -13 -4 0 9.50 5.60 13 4 0 6.80 4.80 13 4 0 6.40 5.40 -14 -4 0 5.70 5.60 -14 -4 0 7.10 6.50 -14 -4 0 2.60 5.20 14 4 0 -1.30 5.10 14 4 0 3.30 6.10 15 -5 0 -2.10 5.90 15 -5 0 -1.20 5.60 -15 5 0 -2.30 7.10 14 -5 0 23.30 5.90 14 -5 0 27.30 5.60 -14 5 0 29.30 7.00 13 -5 0 26.90 5.10 13 -5 0 25.10 5.50 -13 5 0 18.60 6.00 12 -5 0 0.10 4.50 12 -5 0 2.70 4.10 -12 5 0 5.00 5.30 -12 5 0 1.20 5.20 11 -5 0 424.16 16.40 11 -5 0 453.05 14.20 -11 5 0 413.76 17.00 -11 5 0 434.06 17.10 10 -5 0 260.77 9.90 10 -5 0 259.27 11.40 -10 5 0 269.67 12.10 9 -5 0 3.00 2.70 9 -5 0 1.80 3.30 9 -5 0 -1.30 2.70 -9 5 0 0.10 3.70 8 -5 0 239.88 10.00 8 -5 0 238.78 8.10 8 -5 0 250.27 8.40 8 -5 0 235.58 8.30 -8 5 0 227.28 10.30 7 -5 0 628.34 14.60 7 -5 0 643.04 17.50 7 -5 0 618.64 17.50 7 -5 0 634.44 21.00 7 -5 0 656.03 17.40 -7 5 0 677.53 21.30 6 -5 0 7.00 2.10 6 -5 0 7.40 2.20 6 -5 0 11.70 2.60 6 -5 0 7.60 1.90 6 -5 0 9.50 1.20 -6 5 0 12.70 3.00 5 -5 0 1374.36 34.10 5 -5 0 1352.26 34.10 5 -5 0 1343.47 41.30 5 -5 0 1326.17 34.40 5 -5 0 1349.36 30.30 -5 5 0 1329.27 41.30 4 -5 0 1438.06 37.50 4 -5 0 1519.65 37.50 4 -5 0 1516.45 33.60 4 -5 0 1514.05 45.40 -4 5 0 1467.35 45.40 3 -5 0 106.09 4.10 3 -5 0 108.79 4.20 3 -5 0 107.59 3.70 3 -5 0 114.19 4.90 -3 5 0 108.89 5.10 2 -5 0 415.26 10.00 2 -5 0 413.66 10.70 2 -5 0 405.06 12.90 2 -5 0 408.16 9.80 2 -5 0 399.46 10.70 -2 5 0 379.16 13.00 1 -5 0 5731.03 134.59 1 -5 0 5727.63 142.79 1 -5 0 5808.72 142.59 1 -5 0 5712.13 172.78 1 -5 0 5847.42 128.99 -1 5 0 5787.02 172.98 0 -5 0 58.39 2.90 0 -5 0 60.09 3.30 0 -5 0 58.39 3.20 0 -5 0 57.79 2.90 0 -5 0 69.89 3.10 0 -5 0 62.89 3.60 0 5 0 61.69 3.50 -1 -5 0 119.79 4.00 -1 -5 0 120.49 4.80 -1 -5 0 130.39 4.30 -1 -5 0 120.79 4.00 -1 -5 0 126.99 4.70 -1 -5 0 127.39 4.40 -2 -5 0 1008.70 30.40 -2 -5 0 999.60 25.20 -2 -5 0 1025.90 23.20 -2 -5 0 1000.60 24.10 -2 -5 0 974.40 25.20 -2 -5 0 961.40 26.10 2 5 0 1023.50 30.60 2 5 0 1021.70 25.40 -3 -5 0 50.69 3.90 -3 -5 0 53.79 3.40 -3 -5 0 54.29 3.30 -3 -5 0 56.39 3.60 -3 -5 0 50.29 3.00 -3 -5 0 50.89 3.20 3 5 0 53.69 2.80 3 5 0 51.89 3.60 -4 -5 0 375.76 11.10 -4 -5 0 374.86 9.70 -4 -5 0 384.06 10.30 -4 -5 0 371.56 10.40 -4 -5 0 373.06 10.40 -4 -5 0 369.16 12.30 4 5 0 383.76 12.60 4 5 0 387.96 10.50 -5 -5 0 1743.13 38.90 -5 -5 0 1707.03 51.69 -5 -5 0 1716.13 43.00 -5 -5 0 1692.23 40.90 -5 -5 0 1710.83 44.20 -5 -5 0 1716.03 42.90 5 5 0 1672.53 51.99 5 5 0 1708.03 43.50 -6 -5 0 389.26 10.90 -6 -5 0 362.76 12.60 -6 -5 0 370.06 10.80 -6 -5 0 377.36 11.60 -6 -5 0 376.36 9.70 6 5 0 374.96 10.90 6 5 0 362.26 13.00 -7 -5 0 15.90 3.20 -7 -5 0 12.70 2.90 -7 -5 0 13.90 2.60 -7 -5 0 15.80 2.30 -7 -5 0 13.00 2.40 7 5 0 4.70 2.40 7 5 0 6.60 3.00 -8 -5 0 173.48 7.00 -8 -5 0 164.18 7.90 -8 -5 0 171.68 6.90 -8 -5 0 175.88 7.10 -8 -5 0 171.58 8.10 -8 -5 0 174.98 5.90 8 5 0 158.48 8.30 8 5 0 164.48 7.10 -9 -5 0 127.79 8.00 -9 -5 0 125.99 7.50 -9 -5 0 133.09 6.70 -9 -5 0 123.79 6.70 -9 -5 0 129.89 5.30 9 5 0 123.49 7.00 9 5 0 132.19 8.20 -10 -5 0 198.68 8.60 -10 -5 0 203.28 9.80 -10 -5 0 197.68 9.80 -10 -5 0 201.28 6.80 10 5 0 206.38 10.60 10 5 0 198.98 9.00 -11 -5 0 149.19 5.90 -11 -5 0 148.09 9.10 -11 -5 0 158.08 9.60 11 5 0 143.09 8.70 11 5 0 158.48 10.10 -12 -5 0 9.70 5.10 -12 -5 0 7.60 4.70 -12 -5 0 9.90 4.70 12 5 0 5.00 5.10 12 5 0 10.60 4.20 -13 -5 0 3.30 5.10 -13 -5 0 3.00 4.80 -13 -5 0 -2.00 5.50 13 5 0 8.50 5.40 13 5 0 7.80 4.80 -14 -5 0 52.39 6.40 -14 -5 0 44.20 6.20 -14 -5 0 48.20 7.40 14 5 0 45.60 6.40 14 5 0 49.60 7.40 15 -6 0 33.70 6.80 15 -6 0 38.50 7.00 -15 6 0 39.20 8.40 14 -6 0 34.40 6.30 14 -6 0 38.10 5.90 -14 6 0 44.60 7.60 13 -6 0 2.40 5.00 13 -6 0 3.40 4.50 -13 6 0 3.10 6.00 -13 6 0 1.30 5.60 12 -6 0 245.58 12.20 12 -6 0 257.87 11.00 -12 6 0 250.27 13.70 -12 6 0 279.57 14.00 11 -6 0 156.08 9.70 11 -6 0 172.78 8.90 -11 6 0 183.48 11.00 10 -6 0 13.80 4.20 10 -6 0 12.90 3.60 -10 6 0 13.70 4.70 9 -6 0 185.08 9.30 9 -6 0 186.48 7.80 9 -6 0 187.68 7.90 -9 6 0 194.58 10.00 8 -6 0 387.86 14.20 8 -6 0 397.86 11.90 8 -6 0 390.36 11.90 8 -6 0 397.86 11.80 -8 6 0 379.56 14.70 7 -6 0 68.39 4.80 7 -6 0 74.69 5.80 7 -6 0 79.69 4.80 7 -6 0 87.29 5.40 7 -6 0 71.49 3.00 -7 6 0 76.99 6.30 6 -6 0 1812.72 45.00 6 -6 0 1747.03 54.29 6 -6 0 1763.22 45.00 6 -6 0 1804.22 40.00 6 -6 0 1797.02 45.40 -6 6 0 1752.12 54.49 5 -6 0 1197.48 30.50 5 -6 0 1198.18 27.20 5 -6 0 1182.58 36.90 5 -6 0 1212.08 30.60 5 -6 0 1220.98 30.70 -5 6 0 1166.38 37.00 4 -6 0 11.90 2.10 4 -6 0 11.80 2.30 4 -6 0 12.90 2.00 4 -6 0 8.50 1.60 -4 6 0 7.20 2.50 3 -6 0 104.19 4.40 3 -6 0 102.89 4.90 3 -6 0 107.19 3.90 3 -6 0 108.69 4.40 -3 6 0 104.29 5.20 2 -6 0 1340.47 30.70 2 -6 0 1358.06 33.80 2 -6 0 1330.87 31.80 2 -6 0 1331.57 33.80 2 -6 0 1337.67 40.80 -2 6 0 1377.06 41.00 1 -6 0 61.59 3.20 1 -6 0 68.99 3.50 1 -6 0 66.79 3.50 1 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229.38 7.70 -6 -6 0 224.38 8.60 -6 -6 0 236.18 8.80 -6 -6 0 236.48 8.10 -6 -6 0 240.18 7.80 -6 -6 0 231.28 7.10 6 6 0 243.18 9.40 6 6 0 229.38 7.70 -7 -6 0 363.36 12.80 -7 -6 0 371.66 11.30 -7 -6 0 386.46 11.30 -7 -6 0 365.56 12.10 -7 -6 0 371.36 10.10 -7 -6 0 359.86 11.10 7 6 0 377.66 13.50 7 6 0 364.76 11.30 -8 -6 0 114.79 6.60 -8 -6 0 113.09 6.90 -8 -6 0 111.59 6.30 -8 -6 0 121.29 7.60 -8 -6 0 121.19 6.10 -8 -6 0 106.29 6.20 -8 -6 0 111.39 5.30 8 6 0 109.09 7.40 8 6 0 117.99 6.40 -9 -6 0 213.28 9.10 -9 -6 0 226.78 8.70 -9 -6 0 216.28 10.10 -9 -6 0 219.78 7.30 -9 -6 0 226.28 9.70 9 6 0 209.88 8.80 9 6 0 217.48 10.40 -10 -6 0 640.54 21.70 -10 -6 0 646.24 18.80 -10 -6 0 665.13 20.10 -10 -6 0 645.74 18.40 -10 -6 0 656.93 16.40 10 6 0 647.44 22.70 10 6 0 649.64 19.00 -11 -6 0 73.59 7.60 -11 -6 0 89.19 8.00 -11 -6 0 74.59 6.60 -11 -6 0 79.19 5.30 11 6 0 79.99 9.00 11 6 0 71.89 5.60 -12 -6 0 5.40 4.40 -12 -6 0 3.60 4.90 -12 -6 0 4.50 5.60 12 6 0 4.60 4.30 12 6 0 2.30 5.20 -13 -6 0 50.29 5.90 -13 -6 0 49.10 7.10 -13 -6 0 48.30 6.20 13 6 0 46.90 6.00 13 6 0 48.30 6.90 14 -7 0 18.30 6.00 14 -7 0 7.60 5.40 -14 7 0 1.30 6.90 13 -7 0 32.30 5.30 13 -7 0 26.60 6.00 -13 7 0 32.30 7.00 -13 7 0 31.10 6.70 12 -7 0 27.80 5.40 12 -7 0 25.30 4.80 -12 7 0 21.20 6.00 11 -7 0 47.40 5.60 11 -7 0 55.49 5.10 -11 7 0 54.59 6.40 10 -7 0 87.29 6.70 10 -7 0 68.09 6.00 -10 7 0 66.39 6.30 9 -7 0 132.39 7.30 9 -7 0 136.59 7.00 9 -7 0 132.79 8.20 -9 7 0 138.99 9.30 8 -7 0 40.80 4.20 8 -7 0 40.00 3.80 8 -7 0 44.80 3.80 8 -7 0 36.30 2.70 8 -7 0 40.10 3.50 -8 7 0 45.90 4.70 7 -7 0 258.77 8.60 7 -7 0 253.57 8.40 7 -7 0 256.37 6.70 7 -7 0 251.87 8.90 7 -7 0 248.08 10.20 -7 7 0 256.27 10.60 6 -7 0 129.79 4.40 6 -7 0 128.89 6.60 6 -7 0 124.79 5.80 6 -7 0 127.79 5.60 6 -7 0 128.89 5.30 -6 7 0 111.99 7.00 5 -7 0 73.19 3.90 5 -7 0 75.59 3.50 5 -7 0 75.59 4.60 5 -7 0 69.59 5.10 5 -7 0 66.89 4.40 -5 7 0 78.79 5.80 4 -7 0 171.68 5.30 4 -7 0 179.38 5.50 4 -7 0 167.88 7.10 4 -7 0 176.58 6.20 4 -7 0 169.88 6.10 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39.00 3.00 -4 -7 0 46.10 3.70 -4 -7 0 49.20 3.90 4 7 0 48.70 3.30 4 7 0 53.99 4.20 -5 -7 0 359.66 10.50 -5 -7 0 345.67 11.40 -5 -7 0 340.07 10.40 -5 -7 0 345.47 10.60 -5 -7 0 358.36 11.90 -5 -7 0 352.06 9.90 5 7 0 369.56 10.30 5 7 0 383.96 12.60 -6 -7 0 698.73 18.50 -6 -7 0 682.93 22.10 -6 -7 0 698.43 19.90 -6 -7 0 682.13 18.90 -6 -7 0 693.43 17.30 -6 -7 0 703.63 18.90 6 7 0 728.43 19.00 6 7 0 731.63 22.90 -7 -7 0 275.07 9.20 -7 -7 0 260.37 9.50 -7 -7 0 266.07 10.20 -7 -7 0 262.27 10.30 -7 -7 0 265.97 9.20 -7 -7 0 281.97 8.50 7 7 0 282.67 9.20 7 7 0 283.27 11.20 -8 -7 0 7.20 3.20 -8 -7 0 10.90 3.10 -8 -7 0 8.80 3.80 -8 -7 0 2.90 3.70 -8 -7 0 7.30 3.20 -8 -7 0 2.10 2.80 8 7 0 7.00 3.00 8 7 0 7.40 3.70 -9 -7 0 63.29 5.30 -9 -7 0 67.29 5.30 -9 -7 0 79.29 6.30 -9 -7 0 51.79 5.20 -9 -7 0 67.59 6.40 9 7 0 75.39 7.60 9 7 0 69.79 6.20 -10 -7 0 19.40 4.10 -10 -7 0 14.50 4.80 -10 -7 0 17.50 3.40 -10 -7 0 14.50 4.60 -10 -7 0 20.70 3.90 10 7 0 13.50 4.60 10 7 0 14.70 3.90 -11 -7 0 11.20 5.00 -11 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4.20 5 -8 0 94.19 4.20 5 -8 0 87.09 5.60 5 -8 0 88.39 5.10 5 -8 0 94.99 5.10 -5 8 0 99.99 6.40 4 -8 0 175.28 6.40 4 -8 0 186.68 6.60 4 -8 0 176.98 5.80 4 -8 0 180.48 7.40 4 -8 0 180.08 5.70 -4 8 0 181.98 7.80 3 -8 0 19.10 2.30 3 -8 0 18.70 1.60 3 -8 0 14.40 2.20 3 -8 0 15.30 2.20 3 -8 0 16.10 2.50 -3 8 0 28.80 3.10 2 -8 0 41.80 3.60 2 -8 0 40.80 3.30 2 -8 0 46.50 3.80 2 -8 0 41.10 3.60 2 -8 0 42.40 3.70 1 -8 0 39.50 3.40 1 -8 0 32.10 2.70 1 -8 0 32.10 2.50 1 -8 0 32.00 2.40 1 -8 0 38.50 3.20 -1 8 0 35.40 3.90 0 -8 0 9.90 1.80 0 -8 0 9.10 2.60 0 -8 0 10.30 2.20 0 -8 0 12.00 1.90 0 -8 0 8.30 2.30 0 -8 0 8.10 1.90 -1 -8 0 123.19 4.80 -1 -8 0 126.99 4.90 -1 -8 0 124.99 5.20 -1 -8 0 114.79 5.90 -1 -8 0 119.09 5.00 -1 -8 0 123.39 5.00 1 8 0 131.19 5.80 -2 -8 0 121.29 4.90 -2 -8 0 113.19 5.10 -2 -8 0 111.29 5.10 -2 -8 0 112.29 4.80 -2 -8 0 115.89 4.80 -2 -8 0 100.29 5.70 2 8 0 130.79 5.60 -3 -8 0 16.40 3.00 -3 -8 0 16.60 2.30 -3 -8 0 17.70 2.40 -3 -8 0 19.00 2.70 -3 -8 0 16.70 2.70 -3 -8 0 21.30 2.20 3 8 0 29.90 2.90 3 8 0 27.30 2.50 -4 -8 0 15.10 3.00 -4 -8 0 10.60 3.10 -4 -8 0 8.60 2.70 -4 -8 0 15.10 2.60 -4 -8 0 19.90 2.30 -4 -8 0 13.60 2.30 4 8 0 27.60 3.10 4 8 0 25.60 2.10 -5 -8 0 242.88 7.90 -5 -8 0 233.68 7.70 -5 -8 0 239.58 7.90 -5 -8 0 241.18 8.30 -5 -8 0 236.28 8.50 -5 -8 0 229.78 9.00 5 8 0 221.88 7.40 5 8 0 217.28 9.30 -6 -8 0 61.89 4.90 -6 -8 0 78.09 5.20 -6 -8 0 70.69 6.50 -6 -8 0 75.99 5.40 -6 -8 0 73.19 5.40 -6 -8 0 76.09 5.90 6 8 0 78.89 4.80 6 8 0 63.69 5.90 -7 -8 0 24.10 3.20 -7 -8 0 20.20 4.00 -7 -8 0 20.80 3.40 -7 -8 0 23.90 3.40 -7 -8 0 21.20 3.40 -7 -8 0 25.50 4.10 7 8 0 28.60 4.00 7 8 0 35.20 3.30 -8 -8 0 12.70 3.50 -8 -8 0 12.00 3.30 -8 -8 0 4.70 3.10 -8 -8 0 5.30 4.00 -8 -8 0 3.50 4.10 -8 -8 0 13.40 3.30 8 8 0 15.20 3.30 8 8 0 14.00 4.00 -9 -8 0 28.90 3.90 -9 -8 0 27.90 4.90 -9 -8 0 29.40 4.70 -9 -8 0 20.80 3.60 -9 -8 0 27.30 3.90 9 8 0 29.50 3.90 9 8 0 24.10 4.70 -10 -8 0 3.20 4.10 -10 -8 0 5.10 4.60 -10 -8 0 3.10 5.00 -10 -8 0 7.80 3.50 -10 -8 0 3.40 3.80 10 8 0 1.40 3.70 10 8 0 3.90 4.60 -11 -8 0 11.40 5.20 -11 -8 0 11.30 3.70 -11 -8 0 9.90 5.60 -11 -8 0 9.30 4.10 11 8 0 9.10 5.20 11 8 0 11.80 4.30 -12 -8 0 9.70 5.60 -12 -8 0 0.10 6.20 12 8 0 14.00 4.70 12 8 0 10.70 5.80 14 -9 0 4.90 5.70 14 -9 0 7.70 6.20 -14 9 0 1.50 7.70 -14 9 0 3.40 7.60 13 -9 0 18.90 5.30 13 -9 0 21.80 6.30 -13 9 0 30.50 7.50 12 -9 0 14.30 5.30 12 -9 0 17.40 4.70 -12 9 0 22.30 6.70 11 -9 0 103.49 9.40 11 -9 0 123.89 8.20 -11 9 0 113.39 11.80 10 -9 0 2.30 3.60 10 -9 0 1.00 4.30 -10 9 0 2.70 5.10 9 -9 0 12.00 3.50 9 -9 0 14.30 4.20 -9 9 0 9.90 4.70 8 -9 0 15.70 3.90 8 -9 0 19.90 2.40 8 -9 0 19.60 3.20 8 -9 0 18.80 3.80 -8 9 0 2.40 4.20 7 -9 0 16.80 2.40 7 -9 0 12.70 2.90 7 -9 0 11.40 3.00 7 -9 0 15.50 3.20 7 -9 0 14.00 3.50 -7 9 0 14.50 4.20 6 -9 0 252.47 8.90 6 -9 0 255.57 8.20 6 -9 0 260.97 8.90 6 -9 0 254.37 7.50 6 -9 0 259.77 10.20 -6 9 0 243.78 10.90 5 -9 0 69.89 4.20 5 -9 0 71.49 3.80 5 -9 0 69.09 4.90 5 -9 0 67.29 5.40 5 -9 0 78.09 5.30 -5 9 0 49.99 4.60 4 -9 0 25.50 2.70 4 -9 0 23.20 3.00 4 -9 0 22.60 2.80 4 -9 0 28.90 2.70 4 -9 0 28.60 2.90 -4 9 0 25.10 3.40 3 -9 0 18.60 1.50 3 -9 0 14.10 2.30 3 -9 0 15.50 2.50 3 -9 0 15.80 2.60 3 -9 0 12.30 2.40 2 -9 0 290.17 8.30 2 -9 0 286.57 8.50 2 -9 0 292.07 10.10 2 -9 0 292.87 8.90 2 -9 0 289.87 8.90 -2 9 0 304.37 10.80 1 -9 0 282.07 9.60 1 -9 0 288.47 8.20 1 -9 0 289.57 8.60 1 -9 0 276.07 8.60 1 -9 0 280.97 8.40 -1 9 0 286.47 10.30 0 -9 0 8.00 2.20 0 -9 0 8.60 2.20 0 -9 0 9.40 2.40 0 -9 0 7.70 2.50 0 -9 0 9.90 2.00 0 9 0 14.30 2.70 -1 -9 0 133.19 5.30 -1 -9 0 130.69 5.70 -1 -9 0 129.49 5.50 -1 -9 0 134.09 5.30 -1 -9 0 130.29 6.30 1 9 0 128.09 6.30 -2 -9 0 28.40 3.10 -2 -9 0 26.50 2.60 -2 -9 0 26.70 3.00 -2 -9 0 28.50 3.40 -2 -9 0 28.70 2.60 2 9 0 29.40 3.10 -3 -9 0 1.00 2.40 -3 -9 0 -1.00 3.00 -3 -9 0 -0.70 2.70 -3 -9 0 -3.50 2.60 -3 -9 0 -3.30 2.10 3 9 0 4.20 2.50 -4 -9 0 702.13 18.90 -4 -9 0 717.73 18.90 -4 -9 0 700.33 20.00 -4 -9 0 704.33 17.80 -4 -9 0 697.53 18.40 4 9 0 698.33 18.50 4 9 0 715.33 22.80 -5 -9 0 73.59 5.60 -5 -9 0 78.69 6.60 -5 -9 0 77.19 5.40 -5 -9 0 74.49 5.40 -5 -9 0 68.19 4.50 -5 -9 0 80.09 6.00 5 9 0 71.39 4.30 5 9 0 71.69 6.00 -6 -9 0 -2.40 2.40 -6 -9 0 6.10 3.60 -6 -9 0 -2.20 2.90 -6 -9 0 -2.20 2.90 -6 -9 0 0.70 3.70 -6 -9 0 -2.40 2.80 6 9 0 1.20 2.40 6 9 0 -3.80 3.30 -7 -9 0 -0.70 3.30 -7 -9 0 8.20 3.30 -7 -9 0 2.60 4.00 -7 -9 0 1.40 2.70 -7 -9 0 0.00 3.90 -7 -9 0 -2.10 3.10 7 9 0 5.50 2.80 7 9 0 -0.50 3.70 -8 -9 0 7.30 3.70 -8 -9 0 13.00 3.10 -8 -9 0 14.80 4.30 -8 -9 0 11.30 4.70 -8 -9 0 8.80 3.50 8 9 0 6.80 4.20 8 9 0 8.00 3.20 -9 -9 0 30.70 4.00 -9 -9 0 35.70 4.20 -9 -9 0 32.00 5.40 -9 -9 0 31.40 5.10 -9 -9 0 30.20 4.50 9 9 0 34.80 4.20 9 9 0 31.30 5.10 -10 -9 0 84.19 7.00 -10 -9 0 89.09 8.30 -10 -9 0 79.99 7.00 -10 -9 0 73.79 6.50 10 9 0 87.69 7.50 10 9 0 82.49 9.20 -11 -9 0 22.60 5.80 -11 -9 0 22.50 6.20 -11 -9 0 25.20 4.30 11 9 0 21.50 4.60 11 9 0 23.60 5.90 -12 -9 0 -3.10 5.60 -12 -9 0 -1.10 6.40 12 9 0 0.00 4.40 12 9 0 -1.40 5.80 13 -10 0 16.00 5.50 13 -10 0 16.30 6.30 -13 10 0 12.40 7.60 12 -10 0 158.28 11.90 12 -10 0 168.78 9.90 -12 10 0 197.88 14.60 11 -10 0 1.40 4.00 11 -10 0 1.00 4.80 -11 10 0 3.20 6.00 10 -10 0 61.79 6.10 10 -10 0 64.49 5.00 -10 10 0 91.29 10.40 9 -10 0 188.38 8.30 9 -10 0 192.38 10.20 -9 10 0 195.28 11.40 8 -10 0 123.29 8.20 8 -10 0 128.89 7.80 8 -10 0 121.59 6.60 8 -10 0 122.29 5.30 -8 10 0 111.89 9.10 7 -10 0 322.27 11.00 7 -10 0 310.77 12.50 7 -10 0 316.97 9.00 7 -10 0 320.47 10.10 -7 10 0 314.97 13.20 6 -10 0 506.45 13.80 6 -10 0 500.65 14.60 6 -10 0 483.25 16.90 6 -10 0 477.85 14.40 6 -10 0 495.75 12.70 -6 10 0 484.75 17.60 5 -10 0 132.99 7.10 5 -10 0 143.59 5.20 5 -10 0 140.09 5.80 5 -10 0 129.49 6.50 5 -10 0 128.69 6.70 -5 10 0 136.39 8.00 4 -10 0 30.30 3.30 4 -10 0 36.10 3.40 4 -10 0 35.30 2.80 4 -10 0 33.50 3.10 4 -10 0 36.60 3.20 -4 10 0 19.30 3.70 3 -10 0 614.64 18.80 3 -10 0 582.04 16.00 3 -10 0 584.74 14.80 3 -10 0 576.74 16.00 -3 10 0 549.05 19.30 2 -10 0 405.86 11.80 2 -10 0 421.36 13.40 2 -10 0 401.26 11.10 2 -10 0 406.36 11.80 2 -10 0 402.96 11.00 -2 10 0 389.46 14.10 1 -10 0 20.20 2.40 1 -10 0 22.00 2.90 1 -10 0 15.60 3.00 1 -10 0 22.50 2.90 1 -10 0 15.80 2.60 -1 10 0 20.90 3.20 0 -10 0 723.73 18.20 0 -10 0 717.33 18.40 0 -10 0 719.13 19.30 0 -10 0 741.13 19.40 0 -10 0 730.33 22.40 0 10 0 730.63 23.30 -1 -10 0 469.45 13.00 -1 -10 0 459.65 14.10 -1 -10 0 456.85 12.60 -1 -10 0 463.65 13.00 -1 -10 0 450.15 12.60 1 10 0 458.85 15.60 -2 -10 0 20.60 2.90 -2 -10 0 21.90 2.90 -2 -10 0 21.20 3.70 -2 -10 0 20.70 3.20 -2 -10 0 24.80 3.30 2 10 0 14.80 3.10 -3 -10 0 90.29 6.00 -3 -10 0 93.49 5.50 -3 -10 0 95.09 5.80 -3 -10 0 100.59 5.50 -3 -10 0 94.39 6.70 3 10 0 87.79 6.10 -4 -10 0 403.66 12.00 -4 -10 0 404.66 12.00 -4 -10 0 401.86 13.30 -4 -10 0 411.76 12.00 -4 -10 0 388.56 11.70 4 10 0 386.76 14.20 -5 -10 0 170.28 7.50 -5 -10 0 184.98 8.90 -5 -10 0 171.18 7.50 -5 -10 0 168.48 7.80 -5 -10 0 174.48 7.80 5 10 0 179.58 8.80 5 10 0 176.48 6.30 -6 -10 0 45.30 4.20 -6 -10 0 47.10 4.70 -6 -10 0 47.70 4.30 -6 -10 0 45.90 5.00 -6 -10 0 47.70 4.10 6 10 0 31.20 4.40 6 10 0 35.60 3.30 -7 -10 0 166.08 9.60 -7 -10 0 172.38 8.10 -7 -10 0 168.78 8.30 -7 -10 0 161.48 7.80 -7 -10 0 180.68 8.60 7 10 0 165.68 9.60 7 10 0 164.08 7.20 -8 -10 0 8.80 4.70 -8 -10 0 11.90 5.10 -8 -10 0 6.60 3.90 -8 -10 0 12.10 4.10 8 10 0 6.20 4.40 8 10 0 7.50 3.30 -9 -10 0 231.38 10.70 -9 -10 0 234.78 9.60 -9 -10 0 240.18 12.10 -9 -10 0 238.68 10.70 9 10 0 226.98 9.60 9 10 0 228.38 12.50 -10 -10 0 122.19 9.40 -10 -10 0 126.69 8.10 -10 -10 0 140.19 11.50 -10 -10 0 133.39 9.60 10 10 0 123.59 10.90 10 10 0 113.49 8.30 -11 -10 0 22.70 4.70 -11 -10 0 22.30 6.00 -11 -10 0 28.60 7.10 11 10 0 20.70 6.40 11 10 0 17.20 4.60 12 -11 0 18.80 6.20 12 -11 0 21.60 5.10 -12 11 0 24.20 7.50 11 -11 0 33.80 4.90 11 -11 0 26.00 5.70 -11 11 0 29.20 7.10 10 -11 0 90.19 9.20 10 -11 0 92.39 7.10 -10 11 0 84.69 7.90 9 -11 0 140.59 7.40 9 -11 0 149.88 9.50 -9 11 0 144.29 11.00 8 -11 0 26.80 4.50 8 -11 0 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8.00 9 -13 3 57.09 7.10 -10 13 -3 4.00 7.10 10 -13 3 -0.50 6.10 10 12 -3 34.90 6.70 -10 -12 3 30.60 7.40 -10 -12 3 38.60 5.60 -10 -12 3 27.10 6.00 9 12 -3 -1.20 5.30 -9 -12 3 2.10 5.20 -9 -12 3 2.90 4.80 -9 -12 3 -6.00 6.20 8 12 -3 111.29 10.30 -8 -12 3 102.99 8.40 -8 -12 3 92.99 8.00 -8 -12 3 118.39 10.80 -8 -12 3 112.19 8.00 7 12 -3 92.99 9.20 -7 -12 3 64.49 5.60 -7 -12 3 84.59 7.20 -7 -12 3 65.99 5.90 -7 -12 3 92.29 8.00 -7 -12 3 72.39 6.80 6 12 -3 50.39 5.90 -6 -12 3 58.89 5.10 -6 -12 3 51.79 5.00 -6 -12 3 41.70 5.70 -6 -12 3 50.09 4.70 -6 -12 3 40.30 4.70 5 12 -3 34.50 5.10 -5 -12 3 39.80 4.40 -5 -12 3 37.90 4.50 -5 -12 3 41.30 4.40 -5 -12 3 34.70 4.80 -5 -12 3 32.60 5.20 4 12 -3 122.69 8.90 -4 -12 3 111.59 6.80 -4 -12 3 122.79 8.90 -4 -12 3 121.69 7.60 -4 -12 3 112.39 7.50 -4 -12 3 120.59 7.60 3 12 -3 7.30 4.20 -3 -12 3 4.50 3.50 -3 -12 3 -0.60 4.20 -3 -12 3 3.30 3.50 -3 -12 3 2.60 3.40 -3 -12 3 -0.40 4.00 2 12 -3 181.08 9.70 -2 -12 3 184.08 8.40 -2 -12 3 177.18 8.30 -2 -12 3 181.98 8.80 -2 -12 3 180.98 7.40 1 12 -3 65.89 7.30 -1 -12 3 61.19 4.70 -1 -12 3 61.69 5.40 -1 -12 3 62.99 5.00 -1 -12 3 64.79 6.60 -1 -12 3 62.59 4.80 0 12 -3 208.78 10.40 0 -12 3 210.88 9.50 0 -12 3 209.98 8.60 0 -12 3 214.68 8.90 0 -12 3 211.98 7.50 -1 12 -3 0.70 4.00 1 -12 3 1.90 3.50 1 -12 3 4.80 2.60 1 -12 3 2.30 3.80 1 -12 3 -0.10 3.30 -2 12 -3 364.76 14.40 2 -12 3 365.06 12.00 2 -12 3 342.37 13.50 2 -12 3 364.86 11.30 2 -12 3 363.96 9.90 -3 12 -3 -5.10 4.10 3 -12 3 1.50 3.80 3 -12 3 4.20 3.50 3 -12 3 3.50 3.60 -4 12 -3 94.89 8.90 4 -12 3 100.49 6.40 4 -12 3 87.69 7.70 4 -12 3 96.19 7.50 -5 12 -3 195.08 11.10 5 -12 3 202.08 7.80 5 -12 3 190.48 10.20 -6 12 -3 48.50 6.00 6 -12 3 55.79 4.30 6 -12 3 51.49 5.70 -7 12 -3 5.80 5.20 7 -12 3 1.70 4.70 7 -12 3 8.20 3.30 -8 12 -3 113.19 11.30 8 -12 3 102.79 10.10 8 -12 3 120.69 7.40 -9 12 -3 1.40 6.10 9 -12 3 0.70 5.30 9 -12 3 -5.60 3.90 -10 12 -3 -0.70 6.60 10 -12 3 4.30 5.80 10 -12 3 12.60 4.60 -11 12 -3 10.50 7.50 11 -12 3 18.40 6.60 11 -12 3 12.70 5.00 11 11 -3 116.69 12.00 -11 -11 3 100.49 8.70 -11 -11 3 104.19 7.80 -11 -11 3 105.29 8.50 10 11 -3 15.80 6.00 -10 -11 3 21.50 6.50 -10 -11 3 27.00 5.00 -10 -11 3 20.50 5.70 -10 -11 3 27.00 4.90 9 11 -3 53.09 6.40 -9 -11 3 68.89 7.10 -9 -11 3 56.49 5.90 -9 -11 3 57.69 5.50 -9 -11 3 59.69 5.40 8 11 -3 126.09 9.90 -8 -11 3 138.79 8.50 -8 -11 3 126.69 7.80 -8 -11 3 115.09 8.40 -8 -11 3 121.59 10.20 -8 -11 3 136.59 8.60 7 11 -3 3.30 4.40 -7 -11 3 2.20 3.80 -7 -11 3 -0.30 3.80 -7 -11 3 2.20 4.10 -7 -11 3 2.70 4.90 -7 -11 3 -0.50 3.80 6 11 -3 121.79 8.90 -6 -11 3 126.89 7.50 -6 -11 3 116.59 9.00 -6 -11 3 125.29 7.60 -6 -11 3 114.09 7.40 -6 -11 3 119.09 7.60 5 11 -3 179.98 9.70 -5 -11 3 176.58 8.50 -5 -11 3 165.18 9.20 -5 -11 3 162.58 7.70 -5 -11 3 172.88 8.20 -5 -11 3 152.18 8.00 4 11 -3 136.29 8.60 -4 -11 3 145.09 7.20 -4 -11 3 136.89 7.40 -4 -11 3 126.39 6.70 -4 -11 3 130.29 8.40 -4 -11 3 142.09 7.70 3 11 -3 99.09 7.50 -3 -11 3 95.89 6.30 -3 -11 3 87.89 6.70 -3 -11 3 86.79 6.40 -3 -11 3 89.29 5.70 -3 -11 3 75.39 7.20 2 11 -3 392.46 14.00 -2 -11 3 356.56 13.20 -2 -11 3 336.27 12.40 -2 -11 3 352.36 10.50 -2 -11 3 355.06 11.60 -2 -11 3 368.06 11.50 1 11 -3 261.47 11.20 -1 -11 3 252.27 10.50 -1 -11 3 266.47 8.20 -1 -11 3 258.77 9.20 -1 -11 3 256.27 9.40 0 11 -3 5.80 3.70 0 -11 3 7.50 3.00 0 -11 3 9.60 2.60 0 -11 3 10.20 3.50 -1 11 -3 409.66 15.60 1 -11 3 446.16 13.00 1 -11 3 427.26 11.30 1 -11 3 416.06 15.10 1 -11 3 438.76 13.00 -2 11 -3 37.20 4.50 2 -11 3 37.60 4.10 2 -11 3 32.30 4.20 2 -11 3 43.00 4.10 2 -11 3 39.50 3.60 -3 11 -3 255.57 11.30 3 -11 3 243.58 9.40 3 -11 3 243.38 8.70 3 -11 3 252.67 10.60 -4 11 -3 213.38 10.50 4 -11 3 217.98 8.80 4 -11 3 179.08 9.70 4 -11 3 207.98 7.70 -5 11 -3 321.57 13.80 5 -11 3 325.87 13.30 5 -11 3 324.57 9.80 5 -11 3 339.17 11.60 -6 11 -3 24.70 5.20 6 -11 3 28.20 3.50 6 -11 3 30.00 4.80 -7 11 -3 206.08 11.60 7 -11 3 207.78 11.00 7 -11 3 204.78 7.40 -8 11 -3 33.20 6.00 8 -11 3 28.00 5.50 -9 11 -3 4.20 5.70 9 -11 3 6.90 5.20 9 -11 3 8.90 4.10 -10 11 -3 72.49 8.00 10 -11 3 76.29 5.90 10 -11 3 69.79 7.30 -11 11 -3 69.39 8.40 11 -11 3 71.69 6.20 11 -11 3 62.39 7.60 12 10 -3 62.59 7.90 12 10 -3 67.09 6.00 -12 -10 3 69.19 5.70 -12 -10 3 54.99 6.80 -12 -10 3 54.99 7.80 -12 -10 3 63.39 6.50 11 10 -3 104.19 8.30 11 10 -3 100.89 11.20 -11 -10 3 105.69 8.30 -11 -10 3 91.69 7.20 -11 -10 3 107.99 7.90 -11 -10 3 109.19 9.30 10 10 -3 25.40 4.40 10 10 -3 18.10 5.50 -10 -10 3 27.60 6.00 -10 -10 3 22.40 4.50 -10 -10 3 19.40 5.20 -10 -10 3 19.70 4.90 9 10 -3 184.78 11.30 -9 -10 3 180.78 8.50 -9 -10 3 187.68 10.00 -9 -10 3 174.78 9.20 -9 -10 3 194.58 11.00 8 10 -3 27.80 5.20 -8 -10 3 31.60 4.80 -8 -10 3 31.50 4.60 -8 -10 3 29.40 5.20 -8 -10 3 28.70 4.30 -8 -10 3 27.10 4.20 7 10 -3 20.70 4.60 -7 -10 3 18.60 4.80 -7 -10 3 25.30 4.30 -7 -10 3 23.00 4.10 -7 -10 3 26.70 4.30 -7 -10 3 21.30 3.90 6 10 -3 461.45 17.30 -6 -10 3 480.65 16.60 -6 -10 3 472.05 14.40 -6 -10 3 487.15 13.90 -6 -10 3 472.45 13.70 -6 -10 3 468.85 15.40 5 10 -3 467.65 17.00 -5 -10 3 460.55 13.50 -5 -10 3 487.85 14.20 -5 -10 3 479.15 16.40 -5 -10 3 473.85 15.20 -5 -10 3 484.85 14.20 4 10 -3 7.20 3.70 -4 -10 3 3.80 3.30 -4 -10 3 0.10 3.40 -4 -10 3 1.20 2.90 -4 -10 3 1.70 3.00 -4 -10 3 2.40 3.10 3 10 -3 466.65 17.10 -3 -10 3 494.55 13.30 -3 -10 3 503.65 14.30 -3 -10 3 491.75 16.70 -3 -10 3 480.95 15.10 -3 -10 3 508.95 14.30 -2 -10 3 21.00 3.20 -2 -10 3 22.50 3.20 -2 -10 3 23.30 2.90 -2 -10 3 21.80 3.40 -2 -10 3 21.60 3.70 1 10 -3 48.00 4.50 -1 -10 3 45.90 3.80 -1 -10 3 52.49 4.20 -1 -10 3 47.30 3.70 -1 -10 3 46.90 4.10 0 10 -3 498.15 17.40 0 -10 3 508.15 13.00 0 -10 3 505.05 14.50 0 -10 3 509.55 14.50 0 -10 3 508.35 17.10 -1 10 -3 316.37 11.90 1 -10 3 300.17 8.30 1 -10 3 299.97 9.80 1 -10 3 296.67 11.50 1 -10 3 298.97 9.90 -2 10 -3 20.40 3.80 2 -10 3 23.60 2.20 2 -10 3 24.30 3.20 2 -10 3 17.00 3.70 2 -10 3 22.70 3.20 -3 10 -3 60.99 6.70 3 -10 3 58.29 6.20 3 -10 3 60.79 5.30 3 -10 3 69.19 5.70 -4 10 -3 415.36 15.40 4 -10 3 416.96 15.10 -5 10 -3 48.10 5.20 5 -10 3 40.10 4.00 5 -10 3 42.30 4.70 5 -10 3 49.80 3.70 -6 10 -3 162.48 9.80 6 -10 3 162.78 6.30 6 -10 3 164.48 9.20 -7 10 -3 147.29 9.80 7 -10 3 133.39 9.20 7 -10 3 149.79 5.90 -8 10 -3 2.60 4.70 8 -10 3 7.30 4.50 8 -10 3 2.50 2.50 -9 10 -3 23.20 5.90 9 -10 3 22.10 4.40 9 -10 3 21.10 5.30 -10 10 -3 122.49 11.90 10 -10 3 115.59 10.50 10 -10 3 121.89 8.70 -11 10 -3 44.50 7.30 11 -10 3 34.70 6.60 11 -10 3 47.40 5.70 -12 10 -3 16.50 7.20 12 -10 3 6.00 6.30 12 -10 3 7.80 5.30 12 9 -3 31.70 6.60 12 9 -3 29.10 5.00 -12 -9 3 22.40 5.70 -12 -9 3 26.50 6.90 -12 -9 3 21.60 4.40 -12 -9 3 25.60 5.90 11 9 -3 8.40 5.40 11 9 -3 5.70 4.10 -11 -9 3 6.10 4.80 -11 -9 3 11.00 6.00 -11 -9 3 0.40 5.00 -11 -9 3 6.10 3.90 10 9 -3 64.99 5.20 10 9 -3 69.19 6.80 -10 -9 3 70.69 5.00 -10 -9 3 61.69 6.60 -10 -9 3 74.19 8.30 -10 -9 3 67.99 6.00 9 9 -3 50.99 4.40 9 9 -3 41.70 5.70 -9 -9 3 59.39 4.60 -9 -9 3 49.00 5.20 -9 -9 3 46.50 4.70 -9 -9 3 46.60 5.20 -9 -9 3 41.10 5.40 8 9 -3 100.49 6.20 8 9 -3 88.79 8.20 -8 -9 3 87.89 7.10 -8 -9 3 75.19 6.00 -8 -9 3 88.99 7.20 -8 -9 3 77.79 7.50 -8 -9 3 91.59 6.50 7 9 -3 71.79 7.30 -7 -9 3 63.89 4.90 -7 -9 3 64.09 6.70 -7 -9 3 68.89 6.40 -7 -9 3 63.09 5.20 6 9 -3 213.18 9.80 -6 -9 3 195.78 8.10 -6 -9 3 198.58 8.10 -6 -9 3 203.68 8.30 -6 -9 3 197.18 9.10 -6 -9 3 198.68 9.20 5 9 -3 21.80 3.90 -5 -9 3 20.80 3.60 -5 -9 3 22.90 3.80 -5 -9 3 20.40 3.40 -5 -9 3 21.20 3.10 -5 -9 3 23.40 3.20 4 9 -3 119.99 7.30 -4 -9 3 114.89 6.90 -4 -9 3 125.79 6.10 -4 -9 3 121.19 7.10 -4 -9 3 126.49 6.10 -4 -9 3 116.99 5.80 3 9 -3 22.20 3.40 -3 -9 3 11.10 2.60 -3 -9 3 8.40 2.60 -3 -9 3 14.80 3.20 -3 -9 3 16.60 2.70 -3 -9 3 10.60 3.20 2 9 -3 29.90 3.60 -2 -9 3 23.00 2.70 -2 -9 3 25.20 2.80 -2 -9 3 22.40 2.90 -2 -9 3 25.70 3.40 -2 -9 3 31.30 3.60 1 9 -3 143.19 7.50 -1 -9 3 156.48 5.30 -1 -9 3 143.89 6.10 -1 -9 3 142.19 7.30 -1 -9 3 144.79 6.30 0 9 -3 1200.98 37.70 0 -9 3 1198.98 28.80 0 -9 3 1213.28 31.10 0 -9 3 1230.38 31.10 0 -9 3 1193.88 37.40 -1 9 -3 83.79 6.20 1 -9 3 83.59 5.10 1 -9 3 80.09 3.60 1 -9 3 86.79 5.10 1 -9 3 88.99 6.00 -2 9 -3 132.59 7.30 2 -9 3 128.99 5.80 2 -9 3 128.59 7.00 2 -9 3 136.39 5.90 -3 9 -3 31.20 4.10 3 -9 3 31.70 3.20 3 -9 3 30.50 3.30 3 -9 3 26.70 3.60 -4 9 -3 142.49 8.10 4 -9 3 147.49 6.60 4 -9 3 141.69 7.90 4 -9 3 168.18 7.00 -5 9 -3 210.78 10.20 5 -9 3 216.28 9.70 5 -9 3 223.68 8.50 -6 9 -3 152.38 9.50 6 -9 3 171.68 7.70 6 -9 3 180.38 9.20 6 -9 3 174.98 6.10 -7 9 -3 4.60 4.40 7 -9 3 11.40 2.40 7 -9 3 11.20 4.10 -8 9 -3 57.39 6.20 8 -9 3 54.29 3.90 8 -9 3 50.09 5.60 -9 9 -3 18.50 5.40 9 -9 3 21.30 5.00 -10 9 -3 2.00 5.30 10 -9 3 2.30 4.10 10 -9 3 -3.60 4.60 -11 9 -3 26.20 6.40 11 -9 3 23.10 5.10 11 -9 3 24.80 6.10 -12 9 -3 14.70 6.80 12 -9 3 16.80 5.40 12 -9 3 10.50 6.00 13 8 -3 -1.00 4.70 13 8 -3 0.70 6.10 -13 -8 3 1.80 5.50 -13 -8 3 -0.50 6.80 -13 -8 3 2.80 5.50 12 8 -3 -1.00 4.20 12 8 -3 1.20 5.40 -12 -8 3 8.60 6.10 -12 -8 3 6.70 3.70 -12 -8 3 3.30 5.20 11 8 -3 53.89 5.10 11 8 -3 42.60 6.10 -11 -8 3 56.59 4.50 -11 -8 3 50.29 5.80 -11 -8 3 51.09 6.50 10 8 -3 3.20 3.70 10 8 -3 3.60 4.60 -10 -8 3 0.60 4.50 -10 -8 3 3.10 4.40 -10 -8 3 0.20 3.30 9 8 -3 22.00 3.70 9 8 -3 23.80 4.80 -9 -8 3 15.30 3.60 -9 -8 3 18.40 4.40 -9 -8 3 10.90 4.50 -9 -8 3 17.30 3.90 8 8 -3 139.39 6.80 8 8 -3 139.29 8.70 -8 -8 3 127.19 8.10 -8 -8 3 118.79 7.10 -8 -8 3 121.69 8.30 7 8 -3 1.10 3.50 7 8 -3 -1.20 2.60 -7 -8 3 -1.70 3.50 -7 -8 3 1.80 3.00 -7 -8 3 1.20 3.50 -7 -8 3 0.40 3.10 6 8 -3 159.38 8.70 -6 -8 3 178.08 7.20 -6 -8 3 181.68 8.50 -6 -8 3 181.78 7.30 -6 -8 3 177.28 8.00 5 8 -3 54.09 5.80 -5 -8 3 67.39 5.00 -5 -8 3 64.59 5.10 -5 -8 3 66.29 5.10 -5 -8 3 66.89 5.80 -5 -8 3 68.69 5.80 4 8 -3 80.69 6.10 -4 -8 3 92.39 4.90 -4 -8 3 85.69 5.80 -4 -8 3 88.89 5.10 -4 -8 3 86.09 5.00 -4 -8 3 82.69 5.80 3 8 -3 218.68 9.10 -3 -8 3 219.98 8.80 -3 -8 3 213.58 8.10 -3 -8 3 219.48 7.50 -3 -8 3 220.18 7.40 -3 -8 3 218.68 7.00 2 8 -3 182.18 8.00 -2 -8 3 182.78 7.40 -2 -8 3 187.08 6.70 -2 -8 3 190.88 7.90 -2 -8 3 187.68 6.00 -2 -8 3 190.38 6.70 1 8 -3 99.99 6.00 -1 -8 3 108.99 5.10 -1 -8 3 104.19 4.90 -1 -8 3 102.49 4.10 -1 -8 3 103.09 5.70 -1 -8 3 99.09 5.90 0 -8 3 73.69 4.40 0 -8 3 73.89 5.20 0 -8 3 72.19 3.40 0 -8 3 75.59 4.30 -1 8 -3 14.50 3.00 1 -8 3 23.40 2.40 1 -8 3 27.30 2.40 1 -8 3 28.30 2.70 1 -8 3 31.10 3.30 -2 8 -3 1.70 2.80 2 -8 3 2.50 2.40 2 -8 3 2.90 2.70 2 -8 3 -1.50 2.20 -3 8 -3 154.28 7.70 3 -8 3 168.58 7.80 3 -8 3 164.88 6.40 3 -8 3 173.28 6.60 -4 8 -3 3.60 3.20 4 -8 3 5.70 2.50 4 -8 3 5.30 2.40 4 -8 3 6.00 3.00 -5 8 -3 90.59 7.00 5 -8 3 94.79 5.60 5 -8 3 79.09 6.50 5 -8 3 93.49 5.80 -6 8 -3 -0.30 3.60 6 -8 3 3.40 3.50 6 -8 3 5.50 3.00 -7 8 -3 24.20 4.70 7 -8 3 34.20 4.60 7 -8 3 39.70 2.70 -8 8 -3 10.80 4.60 8 -8 3 8.90 4.30 8 -8 3 16.10 2.10 -9 8 -3 2.50 4.80 9 -8 3 6.80 4.60 -10 8 -3 45.00 6.30 10 -8 3 42.10 5.90 10 -8 3 54.99 5.20 -11 8 -3 -0.20 5.50 11 -8 3 -2.30 4.30 11 -8 3 -2.00 5.00 -12 8 -3 -2.20 6.00 12 -8 3 1.00 5.50 12 -8 3 -1.90 4.80 -13 8 -3 13.00 7.00 -13 8 -3 11.50 7.40 13 -8 3 15.90 5.80 13 -8 3 15.30 6.50 14 7 -3 6.60 5.30 14 7 -3 4.60 6.50 -14 -7 3 7.80 5.80 -14 -7 3 9.20 6.70 13 7 -3 98.99 11.30 13 7 -3 106.19 9.10 -13 -7 3 87.69 7.70 -13 -7 3 104.99 10.20 12 7 -3 6.10 4.30 12 7 -3 2.70 5.20 -12 -7 3 0.70 5.30 -12 -7 3 1.00 3.30 -12 -7 3 -0.10 4.90 11 7 -3 52.39 5.10 11 7 -3 48.40 6.00 -11 -7 3 44.90 5.70 -11 -7 3 50.39 5.60 -11 -7 3 47.50 4.10 10 7 -3 82.29 6.90 10 7 -3 97.29 8.80 -10 -7 3 98.49 8.40 -10 -7 3 99.69 8.40 -10 -7 3 98.89 5.90 9 7 -3 35.70 5.00 9 7 -3 45.90 4.20 -9 -7 3 45.30 4.20 -9 -7 3 53.69 4.00 -9 -7 3 45.40 5.00 -9 -7 3 41.70 5.10 8 7 -3 18.70 4.10 8 7 -3 18.30 3.20 -8 -7 3 7.80 3.10 -8 -7 3 11.10 3.90 -8 -7 3 5.90 3.70 7 7 -3 9.20 3.50 7 7 -3 6.00 2.70 -7 -7 3 18.30 3.00 -7 -7 3 21.00 3.70 -7 -7 3 18.60 3.00 -7 -7 3 22.10 3.70 6 7 -3 17.50 3.30 6 7 -3 15.60 2.60 -6 -7 3 19.70 3.50 -6 -7 3 21.80 3.00 -6 -7 3 19.50 2.80 -6 -7 3 25.80 3.50 5 7 -3 207.18 8.70 -5 -7 3 186.88 7.80 -5 -7 3 194.68 8.40 -5 -7 3 207.48 7.20 -5 -7 3 205.78 7.10 4 7 -3 17.90 3.10 -4 -7 3 28.80 3.20 -4 -7 3 29.20 3.20 -4 -7 3 33.80 2.80 -4 -7 3 33.70 2.80 3 7 -3 373.06 13.30 -3 -7 3 384.86 13.10 -3 -7 3 389.06 10.30 -3 -7 3 381.46 11.60 -3 -7 3 392.76 11.00 -3 -7 3 385.66 11.00 2 7 -3 298.67 10.80 -2 -7 3 294.57 10.60 -2 -7 3 311.57 8.90 -2 -7 3 287.67 9.40 -2 -7 3 299.27 8.90 -2 -7 3 295.17 8.20 1 7 -3 0.90 2.40 -1 -7 3 6.80 2.00 -1 -7 3 3.10 2.40 -1 -7 3 1.50 1.60 -1 -7 3 7.60 2.00 -1 -7 3 5.40 2.40 0 7 -3 67.19 4.80 0 -7 3 52.79 4.70 0 -7 3 52.59 2.80 0 -7 3 55.89 3.80 -1 7 -3 400.86 13.50 1 -7 3 394.36 11.10 1 -7 3 401.36 11.20 1 -7 3 396.96 9.70 1 -7 3 376.46 13.40 -2 7 -3 149.59 7.10 2 -7 3 145.49 6.90 2 -7 3 161.08 5.80 -3 7 -3 817.42 26.30 3 -7 3 824.82 26.20 3 -7 3 832.42 21.80 3 -7 3 829.12 21.70 -4 7 -3 405.26 14.70 4 -7 3 405.46 14.50 4 -7 3 423.26 12.10 4 -7 3 433.06 12.10 -5 7 -3 279.27 11.40 5 -7 3 291.37 11.20 5 -7 3 291.97 9.30 5 -7 3 296.47 9.40 -6 7 -3 0.10 3.40 6 -7 3 10.80 2.90 6 -7 3 10.30 3.40 -7 7 -3 50.99 5.20 7 -7 3 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199.08 9.50 11 5 -3 190.98 10.90 -11 -5 3 206.58 11.00 -11 -5 3 203.68 7.00 -11 -5 3 213.58 10.30 10 5 -3 117.49 7.20 10 5 -3 121.99 8.40 -10 -5 3 117.79 8.00 -10 -5 3 114.69 8.60 -10 -5 3 120.29 5.50 -10 -5 3 125.79 7.50 9 5 -3 10.40 3.20 9 5 -3 11.10 3.80 -9 -5 3 14.60 4.00 -9 -5 3 12.70 3.00 -9 -5 3 11.20 3.80 8 5 -3 63.59 5.00 8 5 -3 53.09 6.00 -8 -5 3 43.70 4.20 -8 -5 3 44.10 4.40 -8 -5 3 48.90 3.80 -8 -5 3 41.80 3.50 7 5 -3 386.36 14.10 7 5 -3 406.06 11.70 -7 -5 3 389.26 14.00 -7 -5 3 401.76 11.60 -7 -5 3 384.36 11.60 -7 -5 3 394.86 12.20 6 5 -3 87.69 5.70 6 5 -3 86.09 4.70 -6 -5 3 82.19 4.70 -6 -5 3 80.89 4.40 -6 -5 3 80.89 5.70 -6 -5 3 77.39 5.20 5 5 -3 90.69 5.50 5 5 -3 84.29 4.50 -5 -5 3 99.49 4.60 -5 -5 3 95.09 5.70 -5 -5 3 100.59 4.60 -5 -5 3 96.89 5.20 4 5 -3 469.65 15.10 -4 -5 3 466.15 12.50 -4 -5 3 428.36 12.90 -4 -5 3 444.26 12.40 -4 -5 3 465.75 15.10 3 5 -3 321.07 10.90 -3 -5 3 303.37 8.80 -3 -5 3 307.17 8.90 -3 -5 3 314.17 10.80 -3 -5 3 302.57 9.30 -2 -5 3 54.09 4.10 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124.19 4.90 3 -4 3 127.19 6.00 -4 4 -3 931.31 28.40 -4 4 -3 893.01 23.40 4 -4 3 892.21 23.40 4 -4 3 914.11 28.40 -5 4 -3 86.79 5.60 -5 4 -3 84.49 4.20 5 -4 3 87.89 4.80 5 -4 3 84.89 5.50 -6 4 -3 8.40 2.10 -6 4 -3 14.90 3.20 6 -4 3 18.60 2.50 6 -4 3 18.10 3.20 -7 4 -3 14.70 3.60 -7 4 -3 17.00 2.70 7 -4 3 19.70 3.50 -8 4 -3 80.79 7.30 8 -4 3 85.59 7.00 -9 4 -3 17.50 4.30 9 -4 3 22.70 4.40 -10 4 -3 59.99 6.00 -10 4 -3 58.49 6.00 10 -4 3 58.69 5.70 -11 4 -3 45.20 6.10 -11 4 -3 46.30 6.10 11 -4 3 45.30 5.00 11 -4 3 47.90 5.80 -12 4 -3 6.10 5.50 12 -4 3 3.70 5.00 12 -4 3 7.20 4.50 -13 4 -3 18.40 6.50 13 -4 3 1.60 5.50 13 -4 3 10.90 4.90 -14 4 -3 2.10 7.10 14 -4 3 5.80 5.40 14 -4 3 5.20 6.10 15 3 -3 6.30 5.90 15 3 -3 8.90 6.10 -15 -3 3 0.60 6.50 -15 -3 3 7.10 6.90 14 3 -3 38.40 6.40 14 3 -3 29.80 5.70 -14 -3 3 34.20 6.60 -14 -3 3 38.70 6.60 13 3 -3 26.50 5.00 13 3 -3 28.30 5.60 -13 -3 3 34.50 5.70 -13 -3 3 30.90 6.00 12 3 -3 28.20 5.10 12 3 -3 29.70 4.50 -12 -3 3 30.90 5.20 -12 -3 3 16.40 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80.59 5.30 0 -13 4 80.79 7.40 -1 13 -4 2.50 4.70 1 -13 4 14.00 4.10 1 -13 4 6.70 4.10 1 -13 4 18.00 4.50 -2 13 -4 15.40 5.00 2 -13 4 13.20 4.40 2 -13 4 20.90 4.50 -3 13 -4 140.09 10.10 3 -13 4 134.19 7.70 3 -13 4 125.69 9.00 -4 13 -4 10.60 4.90 4 -13 4 11.20 4.10 4 -13 4 13.00 4.60 -5 13 -4 2.20 5.20 5 -13 4 -1.00 4.50 5 -13 4 0.70 3.60 -6 13 -4 4.60 5.60 6 -13 4 5.30 3.80 6 -13 4 4.80 4.90 -7 13 -4 22.40 6.30 7 -13 4 20.40 5.90 7 -13 4 33.00 4.10 -8 13 -4 8.40 6.50 8 -13 4 6.80 5.70 -9 13 -4 4.30 6.70 9 -13 4 3.90 6.00 10 12 -4 -1.90 5.90 -10 -12 4 -1.60 5.30 -10 -12 4 -2.40 4.80 -10 -12 4 -4.70 4.70 -10 -12 4 -0.60 6.80 9 12 -4 82.59 7.80 -9 -12 4 86.59 6.40 -9 -12 4 70.69 6.60 -9 -12 4 80.39 8.60 -9 -12 4 76.59 7.70 8 12 -4 0.40 5.20 -8 -12 4 -5.80 4.60 -8 -12 4 1.00 5.50 -8 -12 4 5.20 4.40 -8 -12 4 -5.40 4.20 7 12 -4 38.60 5.90 -7 -12 4 30.90 5.70 -7 -12 4 41.80 5.20 -7 -12 4 36.80 4.90 -7 -12 4 43.30 5.00 6 12 -4 149.49 10.30 -6 -12 4 144.69 8.30 -6 -12 4 151.18 8.80 -6 -12 4 142.39 9.80 -6 -12 4 133.99 8.30 -6 -12 4 135.09 7.90 5 12 -4 104.29 9.00 -5 -12 4 90.79 8.90 -5 -12 4 83.99 6.70 -5 -12 4 102.59 7.70 -5 -12 4 94.09 7.70 4 12 -4 13.70 4.60 -4 -12 4 20.20 4.20 -4 -12 4 16.70 4.50 -4 -12 4 13.10 3.70 -4 -12 4 10.20 3.90 3 12 -4 219.08 11.20 -3 -12 4 228.88 8.40 -3 -12 4 231.58 9.60 -3 -12 4 229.08 10.40 -3 -12 4 213.58 10.30 2 12 -4 1.70 4.30 -2 -12 4 9.30 3.90 -2 -12 4 8.20 4.00 -2 -12 4 10.30 3.20 1 12 -4 36.40 5.10 -1 -12 4 38.50 4.30 -1 -12 4 50.59 3.70 -1 -12 4 40.40 4.70 0 12 -4 249.78 11.70 0 -12 4 248.78 7.90 0 -12 4 253.37 9.70 0 -12 4 246.68 11.10 -1 12 -4 78.39 8.20 1 -12 4 86.89 4.90 1 -12 4 75.19 6.90 1 -12 4 70.49 7.30 -2 12 -4 299.17 13.20 2 -12 4 297.57 10.70 2 -12 4 293.87 12.40 -3 12 -4 322.77 13.90 3 -12 4 344.87 12.40 3 -12 4 300.97 13.10 -4 12 -4 225.58 11.60 4 -12 4 220.28 8.80 4 -12 4 229.88 11.00 -5 12 -4 -2.60 4.80 5 -12 4 2.50 3.50 5 -12 4 0.90 4.30 -6 12 -4 59.59 6.50 6 -12 4 70.29 5.90 6 -12 4 60.59 6.10 -7 12 -4 36.60 6.30 7 -12 4 35.00 5.80 7 -12 4 41.50 4.00 -8 12 -4 40.20 7.00 8 -12 4 39.80 6.30 -9 12 -4 79.59 8.20 9 -12 4 73.99 7.60 9 -12 4 85.39 6.10 -10 12 -4 34.50 7.60 10 -12 4 21.10 5.10 10 -12 4 25.30 6.60 11 11 -4 -0.10 6.00 -11 -11 4 3.60 5.50 -11 -11 4 -2.40 4.70 -11 -11 4 4.60 6.40 -11 -11 4 -0.90 5.10 10 11 -4 82.99 7.70 -10 -11 4 86.19 9.00 -10 -11 4 79.99 6.70 -10 -11 4 62.09 7.50 -10 -11 4 86.99 6.10 9 11 -4 17.80 5.50 -9 -11 4 18.40 4.90 -9 -11 4 17.30 6.00 -9 -11 4 19.50 5.00 -9 -11 4 12.90 4.50 8 11 -4 90.39 9.50 -8 -11 4 80.99 6.80 -8 -11 4 85.99 7.60 -8 -11 4 85.49 8.20 -8 -11 4 74.49 5.80 7 11 -4 202.98 10.90 -7 -11 4 174.88 9.20 -7 -11 4 183.08 10.40 -7 -11 4 174.58 8.60 -7 -11 4 183.28 8.70 -7 -11 4 183.58 9.80 6 11 -4 133.19 9.40 -6 -11 4 114.69 7.20 -6 -11 4 117.99 9.00 -6 -11 4 121.09 8.20 -6 -11 4 115.79 7.70 5 11 -4 28.40 4.80 -5 -11 4 24.80 4.50 -5 -11 4 27.70 4.10 -5 -11 4 28.70 4.30 -5 -11 4 28.20 4.00 4 11 -4 262.67 11.70 -4 -11 4 253.17 8.80 -4 -11 4 267.37 9.70 -4 -11 4 245.28 10.80 -4 -11 4 247.28 10.60 3 11 -4 72.59 7.20 -3 -11 4 66.79 6.10 -3 -11 4 64.79 6.70 -3 -11 4 57.69 5.20 -3 -11 4 59.39 5.30 2 11 -4 263.27 11.70 -2 -11 4 256.97 11.10 -2 -11 4 276.47 9.80 -2 -11 4 273.17 8.50 1 11 -4 292.77 12.40 -1 -11 4 300.67 8.90 -1 -11 4 318.87 10.80 -1 -11 4 289.07 10.20 -1 -11 4 299.27 12.00 0 11 -4 699.83 24.00 0 -11 4 725.23 17.80 0 -11 4 716.03 23.70 0 -11 4 723.13 19.90 -1 11 -4 1.30 4.00 1 -11 4 4.40 3.70 1 -11 4 10.40 2.20 1 -11 4 2.60 3.40 -2 11 -4 230.08 11.10 2 -11 4 234.88 10.60 2 -11 4 242.78 9.10 -3 11 -4 107.29 8.30 3 -11 4 112.89 7.10 3 -11 4 112.19 7.90 -4 11 -4 0.00 4.10 4 -11 4 1.00 3.80 -5 11 -4 247.88 11.90 5 -11 4 221.88 11.10 -6 11 -4 226.08 11.80 6 -11 4 203.08 11.00 6 -11 4 206.68 7.70 -7 11 -4 0.10 4.80 7 -11 4 0.10 4.50 7 -11 4 1.80 3.00 -8 11 -4 77.79 7.40 8 -11 4 85.69 9.40 -9 11 -4 20.90 6.30 9 -11 4 24.80 5.90 -10 11 -4 16.20 6.60 10 -11 4 16.90 4.80 10 -11 4 13.90 6.00 -11 11 -4 34.30 7.60 11 -11 4 24.30 6.60 11 -11 4 20.90 5.50 12 10 -4 13.40 4.90 12 10 -4 14.10 6.60 -12 -10 4 8.10 5.90 -12 -10 4 7.90 4.50 -12 -10 4 13.30 6.90 -12 -10 4 11.70 5.80 11 10 -4 172.58 12.50 -11 -10 4 155.78 8.80 -11 -10 4 172.48 10.20 -11 -10 4 173.58 11.30 -11 -10 4 179.58 12.70 10 10 -4 89.09 10.30 -10 -10 4 77.79 6.40 -10 -10 4 83.99 9.00 -10 -10 4 85.19 7.30 -10 -10 4 83.29 7.10 9 10 -4 28.80 5.60 -9 -10 4 31.30 5.70 -9 -10 4 26.60 4.90 -9 -10 4 35.00 5.20 -9 -10 4 37.80 4.80 8 10 -4 54.29 5.80 -8 -10 4 68.09 7.70 -8 -10 4 57.99 5.20 -8 -10 4 56.69 5.80 7 10 -4 31.80 5.00 -7 -10 4 27.10 4.30 -7 -10 4 27.90 4.10 -7 -10 4 29.70 4.60 -7 -10 4 27.10 4.70 6 10 -4 16.80 4.30 -6 -10 4 14.50 3.80 -6 -10 4 24.10 4.50 -6 -10 4 19.20 4.10 -6 -10 4 17.70 3.50 5 10 -4 294.17 12.70 -5 -10 4 306.47 10.50 -5 -10 4 313.47 12.30 -5 -10 4 302.77 9.90 -5 -10 4 317.27 11.50 4 10 -4 287.57 12.10 -4 -10 4 274.67 10.80 -4 -10 4 292.87 9.30 -4 -10 4 298.27 11.60 -4 -10 4 297.27 10.10 -4 -10 4 286.37 10.00 3 10 -4 36.20 4.30 -3 -10 4 35.10 4.10 -3 -10 4 47.00 3.50 -3 -10 4 43.40 3.70 -3 -10 4 42.70 4.30 -3 -10 4 44.10 3.70 2 10 -4 223.28 9.80 -2 -10 4 200.28 8.00 -2 -10 4 202.18 8.90 -2 -10 4 195.88 9.30 -2 -10 4 209.38 6.90 -2 -10 4 206.48 8.10 1 10 -4 738.73 24.10 -1 -10 4 728.83 18.10 -1 -10 4 726.33 23.80 -1 -10 4 719.93 19.90 -1 -10 4 730.03 19.90 0 10 -4 132.59 7.90 0 -10 4 118.19 7.50 0 -10 4 134.09 6.40 0 -10 4 125.09 6.50 0 -10 4 119.19 4.90 -1 10 -4 584.04 19.80 1 -10 4 569.74 16.20 1 -10 4 574.04 14.20 1 -10 4 570.84 19.50 1 -10 4 578.54 16.30 2 -10 4 19.60 3.40 2 -10 4 15.40 2.70 2 -10 4 18.10 3.80 -3 10 -4 -4.00 3.60 3 -10 4 -2.10 3.50 3 -10 4 1.20 3.30 -4 10 -4 175.08 9.30 4 -10 4 164.18 9.00 4 -10 4 166.08 7.90 -5 10 -4 193.78 10.60 5 -10 4 223.48 10.40 -6 10 -4 21.90 4.90 6 -10 4 24.10 4.60 -7 10 -4 81.09 8.90 7 -10 4 64.09 6.20 7 -10 4 77.59 5.00 -8 10 -4 84.49 9.10 8 -10 4 77.79 8.90 -9 10 -4 2.50 5.50 9 -10 4 5.50 5.10 -10 10 -4 45.30 7.10 10 -10 4 41.10 6.40 10 -10 4 34.30 5.30 -11 10 -4 226.38 15.40 11 -10 4 215.28 13.70 11 -10 4 234.08 11.70 12 -10 4 -3.30 6.40 13 9 -4 8.00 5.00 13 9 -4 -2.30 6.20 -13 -9 4 -1.30 5.90 12 9 -4 33.60 6.90 12 9 -4 26.90 5.10 -12 -9 4 36.20 6.00 -12 -9 4 36.70 4.60 -12 -9 4 37.50 7.00 11 9 -4 95.09 8.10 11 9 -4 77.09 7.40 -11 -9 4 76.89 5.40 -11 -9 4 121.09 11.10 -11 -9 4 94.69 9.50 10 9 -4 11.00 5.10 10 9 -4 11.30 3.90 -10 -9 4 13.90 5.10 -10 -9 4 11.10 3.90 -10 -9 4 15.50 5.30 9 9 -4 7.50 4.50 -9 -9 4 2.60 4.60 -9 -9 4 6.50 4.40 8 9 -4 52.69 5.70 -8 -9 4 48.90 5.20 -8 -9 4 43.00 4.30 -8 -9 4 53.19 5.50 7 9 -4 47.60 5.10 -7 -9 4 41.30 4.80 -7 -9 4 53.29 4.40 -7 -9 4 48.20 4.90 6 9 -4 272.07 11.90 -6 -9 4 268.17 9.80 -6 -9 4 292.57 10.80 -6 -9 4 273.77 9.50 -6 -9 4 286.97 11.50 5 9 -4 802.42 25.80 -5 -9 4 787.12 25.40 -5 -9 4 758.82 22.10 -5 -9 4 782.92 21.20 -5 -9 4 794.92 21.30 -5 -9 4 777.22 20.10 4 9 -4 162.08 8.20 -4 -9 4 145.19 7.70 -4 -9 4 136.89 7.40 -4 -9 4 153.48 6.60 -4 -9 4 138.69 6.60 -4 -9 4 136.59 6.00 3 9 -4 33.50 4.00 -3 -9 4 37.80 3.30 -3 -9 4 40.80 3.90 -3 -9 4 45.60 3.10 -3 -9 4 36.00 3.30 -3 -9 4 40.20 4.00 2 9 -4 5.80 3.20 -2 -9 4 11.00 3.20 -2 -9 4 10.80 2.30 -2 -9 4 10.20 3.20 -2 -9 4 13.30 2.90 -2 -9 4 13.40 2.90 1 9 -4 21.30 3.60 -1 -9 4 32.30 3.80 -1 -9 4 27.20 3.00 -1 -9 4 26.70 2.90 -1 -9 4 30.90 2.50 0 9 -4 602.24 20.90 0 -9 4 606.44 17.20 0 -9 4 642.64 20.80 0 -9 4 634.04 15.50 0 -9 4 662.23 17.30 -1 9 -4 63.29 6.20 1 -9 4 71.39 3.10 1 -9 4 68.29 5.10 1 -9 4 68.79 4.90 1 -9 4 70.19 6.00 -2 9 -4 32.70 4.00 2 -9 4 38.70 3.50 2 -9 4 42.20 3.60 2 -9 4 35.50 4.00 -3 9 -4 42.30 4.50 3 -9 4 37.40 3.60 3 -9 4 30.90 4.10 3 -9 4 41.10 3.70 -4 9 -4 362.86 13.90 4 -9 4 364.26 11.60 4 -9 4 352.96 13.60 -5 9 -4 29.30 4.50 5 -9 4 19.50 4.10 5 -9 4 23.00 3.60 -6 9 -4 39.20 5.10 6 -9 4 37.20 4.80 -7 9 -4 22.40 4.90 7 -9 4 21.00 4.70 7 -9 4 23.10 3.00 -8 9 -4 50.79 5.90 8 -9 4 43.90 5.70 -9 9 -4 15.10 5.40 9 -9 4 21.10 5.30 -10 9 -4 68.49 7.30 10 -9 4 89.39 10.00 -11 9 -4 27.00 6.70 11 -9 4 22.20 6.10 11 -9 4 33.90 5.50 -12 9 -4 2.80 6.70 12 -9 4 -0.60 6.00 12 -9 4 8.10 5.40 13 8 -4 30.60 5.50 13 8 -4 26.30 6.60 -13 -8 4 27.70 6.30 -13 -8 4 26.50 4.20 -13 -8 4 37.70 7.60 12 8 -4 9.90 5.60 12 8 -4 11.90 4.60 -12 -8 4 27.80 6.30 -12 -8 4 17.50 5.70 -12 -8 4 15.20 4.00 11 8 -4 1.70 4.00 11 8 -4 -1.00 4.80 -11 -8 4 9.00 3.70 -11 -8 4 3.10 4.90 -11 -8 4 6.80 5.40 10 8 -4 11.30 3.90 10 8 -4 10.30 4.90 -10 -8 4 15.80 4.80 -10 -8 4 16.80 4.90 -10 -8 4 14.10 3.80 9 8 -4 5.30 4.20 9 8 -4 2.00 3.40 -9 -8 4 0.90 4.40 -9 -8 4 6.00 4.30 8 8 -4 165.58 9.60 8 8 -4 172.18 7.40 -8 -8 4 165.38 7.80 -8 -8 4 162.98 8.90 -8 -8 4 169.08 9.30 7 8 -4 30.20 4.40 -7 -8 4 33.30 4.40 -7 -8 4 36.00 3.70 -7 -8 4 36.70 4.50 6 8 -4 3.40 3.30 -6 -8 4 0.70 3.30 -6 -8 4 2.60 2.70 -6 -8 4 2.80 3.50 -6 -8 4 4.80 3.00 5 8 -4 64.89 6.40 -5 -8 4 77.79 6.20 -5 -8 4 82.79 5.30 -5 -8 4 84.89 6.20 -5 -8 4 83.19 5.40 4 8 -4 79.59 6.30 -4 -8 4 99.59 5.20 -4 -8 4 102.29 6.10 -4 -8 4 83.69 5.20 -4 -8 4 91.69 6.20 3 8 -4 206.98 8.70 -3 -8 4 183.28 6.30 -3 -8 4 191.48 7.00 -3 -8 4 193.78 7.00 -3 -8 4 192.68 7.60 -3 -8 4 187.48 8.40 2 8 -4 16.20 3.20 -2 -8 4 25.30 2.60 -2 -8 4 24.90 3.20 -2 -8 4 30.40 2.50 -2 -8 4 26.50 2.70 -2 -8 4 23.70 3.30 1 8 -4 19.70 3.30 -1 -8 4 29.40 3.40 -1 -8 4 29.30 3.00 -1 -8 4 29.40 2.80 -1 -8 4 30.80 2.20 0 8 -4 45.90 5.30 0 -8 4 49.40 2.90 0 -8 4 49.80 4.30 0 -8 4 48.00 5.10 -1 8 -4 16.40 3.20 1 -8 4 9.90 2.40 1 -8 4 8.60 1.40 1 -8 4 4.50 2.90 1 -8 4 8.90 2.50 -2 8 -4 236.28 9.90 2 -8 4 242.68 8.10 2 -8 4 246.18 8.10 2 -8 4 230.78 9.70 -3 8 -4 21.80 3.70 3 -8 4 29.00 2.90 3 -8 4 27.20 3.60 -4 8 -4 3.30 3.40 4 -8 4 6.80 2.70 4 -8 4 12.90 2.90 4 -8 4 8.70 3.40 -5 8 -4 143.29 8.50 5 -8 4 155.78 6.90 5 -8 4 149.39 8.20 -6 8 -4 8.60 3.90 6 -8 4 11.80 3.90 -7 8 -4 5.60 4.20 7 -8 4 5.80 4.00 -8 8 -4 63.89 6.20 8 -8 4 63.39 6.00 -9 8 -4 11.70 5.20 9 -8 4 0.60 4.50 -10 8 -4 22.10 5.80 10 -8 4 19.90 5.40 -11 8 -4 4.20 5.80 11 -8 4 5.50 4.80 11 -8 4 -2.20 5.10 -12 8 -4 5.30 6.40 12 -8 4 16.70 5.60 12 -8 4 13.40 6.10 14 7 -4 69.99 8.10 14 7 -4 59.09 6.40 -14 -7 4 59.89 7.50 -14 -7 4 60.09 7.30 13 7 -4 2.50 5.80 13 7 -4 -3.80 4.50 -13 -7 4 1.80 5.60 -13 -7 4 1.80 5.90 12 7 -4 7.50 4.30 12 7 -4 14.70 5.50 -12 -7 4 13.90 3.60 -12 -7 4 10.50 5.20 -12 -7 4 13.20 5.30 11 7 -4 3.90 4.70 11 7 -4 2.90 4.00 -11 -7 4 6.30 4.70 -11 -7 4 4.10 4.90 -11 -7 4 3.30 3.40 10 7 -4 137.49 9.80 10 7 -4 142.29 7.90 -10 -7 4 144.49 9.70 -10 -7 4 141.39 9.40 9 7 -4 19.70 3.60 9 7 -4 22.40 4.60 -9 -7 4 25.40 4.70 -9 -7 4 25.60 3.70 -9 -7 4 17.60 4.30 8 7 -4 60.09 5.20 8 7 -4 61.59 4.30 -8 -7 4 57.69 5.20 -8 -7 4 56.69 4.90 -8 -7 4 54.29 4.30 7 7 -4 452.45 15.90 7 7 -4 455.25 13.10 -7 -7 4 428.66 13.00 -7 -7 4 427.36 13.80 -7 -7 4 438.86 15.70 -7 -7 4 438.86 13.20 6 7 -4 323.07 12.60 -6 -7 4 340.07 11.10 -6 -7 4 324.57 10.40 -6 -7 4 333.97 10.30 -6 -7 4 330.87 12.40 5 7 -4 187.78 8.40 -5 -7 4 166.98 7.40 -5 -7 4 178.18 8.20 -5 -7 4 178.68 6.80 -5 -7 4 183.88 6.80 4 7 -4 369.76 13.00 -4 -7 4 373.06 12.90 -4 -7 4 363.06 10.70 -4 -7 4 351.96 11.20 -4 -7 4 349.47 10.60 3 7 -4 241.98 9.50 -3 -7 4 230.58 9.20 -3 -7 4 239.78 7.70 -3 -7 4 237.48 7.70 -3 -7 4 230.28 8.20 2 7 -4 448.66 15.10 -2 -7 4 442.66 15.10 -2 -7 4 432.16 12.90 -2 -7 4 461.35 12.60 -2 -7 4 451.65 12.60 -1 -7 4 75.49 3.30 -1 -7 4 82.59 4.50 -1 -7 4 72.09 5.20 -1 -7 4 81.59 4.40 0 7 -4 220.88 8.90 0 -7 4 223.08 7.30 0 -7 4 221.88 6.00 0 -7 4 233.08 7.40 0 -7 4 223.78 8.90 -1 7 -4 170.68 8.30 1 -7 4 210.08 8.40 1 -7 4 210.48 7.00 1 -7 4 216.98 7.00 -2 7 -4 378.16 13.40 2 -7 4 390.26 11.10 2 -7 4 368.86 13.30 2 -7 4 377.36 11.10 -3 7 -4 29.00 3.60 3 -7 4 30.10 3.50 3 -7 4 31.80 3.20 3 -7 4 26.40 2.50 4 -7 4 103.19 6.70 4 -7 4 106.09 5.50 -5 7 -4 497.15 17.30 5 -7 4 490.65 17.10 5 -7 4 490.05 14.20 -6 7 -4 71.29 7.10 6 -7 4 73.59 6.70 -7 7 -4 194.98 10.00 7 -7 4 191.78 9.80 -8 7 -4 27.40 4.90 8 -7 4 28.60 4.80 -9 7 -4 76.59 6.70 9 -7 4 88.49 8.70 -10 7 -4 8.70 5.20 10 -7 4 13.40 5.00 -11 7 -4 19.90 6.00 11 -7 4 17.90 5.60 11 -7 4 21.00 5.10 -12 7 -4 -1.20 6.00 12 -7 4 1.00 5.60 12 -7 4 1.40 5.10 -13 7 -4 13.10 7.40 -13 7 -4 11.60 7.10 13 -7 4 5.60 6.20 13 -7 4 -0.80 5.60 14 6 -4 5.90 6.10 14 6 -4 13.00 5.30 -14 -6 4 11.10 6.10 -14 -6 4 3.90 6.60 13 6 -4 3.50 5.40 13 6 -4 1.50 4.50 -13 -6 4 8.90 5.70 -13 -6 4 4.20 5.70 12 6 -4 50.09 6.30 12 6 -4 34.50 4.90 -12 -6 4 44.40 6.10 -12 -6 4 39.60 5.80 -12 -6 4 38.90 3.80 11 6 -4 347.97 14.70 11 6 -4 334.97 12.10 -11 -6 4 323.07 14.40 -11 -6 4 341.57 13.10 10 6 -4 44.90 5.40 10 6 -4 39.60 4.40 -10 -6 4 46.20 5.30 -10 -6 4 33.00 5.00 9 6 -4 377.66 14.40 9 6 -4 383.96 12.00 -9 -6 4 357.76 11.80 -9 -6 4 353.46 12.50 -9 -6 4 358.66 14.20 8 6 -4 82.29 5.70 8 6 -4 81.09 6.90 -8 -6 4 84.79 6.60 -8 -6 4 83.29 7.10 -8 -6 4 81.79 5.70 7 6 -4 37.60 4.10 7 6 -4 30.90 3.20 -7 -6 4 33.30 3.30 -7 -6 4 33.30 3.30 -7 -6 4 28.70 3.70 -7 -6 4 27.60 4.00 6 6 -4 666.03 17.90 6 6 -4 669.63 21.70 -6 -6 4 645.74 17.80 -6 -6 4 660.03 18.50 -6 -6 4 648.44 17.90 -6 -6 4 657.03 21.50 5 6 -4 430.36 14.90 -5 -6 4 436.16 12.30 -5 -6 4 441.66 12.20 -5 -6 4 417.06 12.80 -5 -6 4 428.56 14.80 4 6 -4 43.00 3.50 -4 -6 4 34.40 2.70 -4 -6 4 33.70 3.40 -4 -6 4 29.50 3.00 -4 -6 4 36.20 2.80 -3 -6 4 24.70 2.70 -3 -6 4 21.90 2.20 -3 -6 4 20.90 2.40 -3 -6 4 23.80 2.90 2 6 -4 1018.40 29.80 -2 -6 4 930.01 25.10 -2 -6 4 921.41 29.60 -2 -6 4 939.51 24.60 -2 -6 4 954.50 24.50 1 6 -4 2432.56 72.79 -1 -6 4 2421.36 60.09 -1 -6 4 2355.76 72.59 -1 -6 4 2412.66 60.09 0 6 -4 262.47 10.30 0 -6 4 302.97 8.60 0 -6 4 291.67 8.60 0 -6 4 292.57 7.20 0 -6 4 291.07 10.40 -1 6 -4 1236.48 39.20 1 -6 4 1245.08 39.20 1 -6 4 1304.47 32.40 1 -6 4 1304.07 32.40 -2 6 -4 1.40 2.50 -2 6 -4 0.30 1.70 2 -6 4 9.90 2.10 2 -6 4 7.00 2.70 2 -6 4 6.00 2.10 -3 6 -4 456.65 15.40 -3 6 -4 459.55 12.60 3 -6 4 448.26 12.80 3 -6 4 447.36 15.40 -4 6 -4 1436.66 36.70 -4 6 -4 1449.95 44.50 4 -6 4 1413.26 44.50 4 -6 4 1454.55 36.80 -5 6 -4 393.56 14.30 -5 6 -4 390.06 11.50 5 -6 4 392.66 14.20 5 -6 4 404.96 11.70 -6 6 -4 172.28 6.60 -6 6 -4 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1.90 4.40 -3 -13 5 4.40 3.50 2 13 -5 36.70 5.60 -2 -13 5 34.40 5.10 -2 -13 5 48.20 4.10 1 13 -5 21.90 5.20 -1 -13 5 20.80 4.70 0 13 -5 36.30 5.60 0 -13 5 26.00 4.90 -1 13 -5 1.30 4.50 1 -13 5 0.00 4.30 -2 13 -5 110.49 9.70 2 -13 5 122.49 9.20 -3 13 -5 19.00 5.50 3 -13 5 12.10 4.80 -4 13 -5 0.30 4.90 4 -13 5 3.30 4.60 -5 13 -5 8.80 5.60 5 -13 5 8.50 5.00 5 -13 5 13.80 4.20 -6 13 -5 16.20 6.10 6 -13 5 12.90 4.00 6 -13 5 10.60 5.40 -7 13 -5 2.60 6.10 7 -13 5 4.80 3.80 7 -13 5 4.60 5.60 -8 13 -5 34.70 7.40 8 -13 5 36.40 6.80 -9 13 -5 8.10 7.10 9 -13 5 8.50 6.60 10 12 -5 28.00 6.80 -10 -12 5 27.90 7.50 -10 -12 5 26.40 6.00 -10 -12 5 20.20 5.20 -10 -12 5 24.10 5.70 9 12 -5 45.70 6.90 -9 -12 5 48.50 5.80 -9 -12 5 41.80 5.70 -9 -12 5 35.90 6.90 -9 -12 5 45.00 5.90 8 12 -5 142.29 11.30 -8 -12 5 129.99 9.70 -8 -12 5 116.69 8.90 -8 -12 5 121.09 11.20 -8 -12 5 138.19 8.50 7 12 -5 66.49 6.80 -7 -12 5 54.39 5.30 -7 -12 5 55.19 5.70 -7 -12 5 46.40 6.30 6 12 -5 1.80 4.80 -6 -12 5 7.80 4.50 -6 -12 5 2.70 4.00 -6 -12 5 1.80 4.80 5 12 -5 135.59 9.70 -5 -12 5 122.89 8.80 -5 -12 5 134.79 9.50 -5 -12 5 116.09 7.20 4 12 -5 129.39 9.50 -4 -12 5 111.89 8.50 -4 -12 5 124.09 7.90 -4 -12 5 110.69 8.70 -4 -12 5 115.19 6.60 3 12 -5 157.28 9.70 -3 -12 5 141.99 8.20 -3 -12 5 143.09 6.70 -3 -12 5 140.79 8.90 2 12 -5 267.47 12.30 -2 -12 5 269.47 11.80 -2 -12 5 264.97 8.70 -2 -12 5 264.27 10.10 1 12 -5 60.99 6.00 -1 -12 5 58.69 4.70 -1 -12 5 64.29 4.90 -1 -12 5 60.09 5.50 0 12 -5 8.30 4.50 0 -12 5 12.40 4.30 0 -12 5 12.90 3.80 -1 12 -5 62.69 6.10 1 -12 5 93.19 8.10 -2 12 -5 17.20 4.90 2 -12 5 18.70 4.60 -3 12 -5 7.20 4.80 3 -12 5 8.90 4.40 -4 12 -5 87.59 9.20 4 -12 5 110.09 8.80 -5 12 -5 120.09 10.10 5 -12 5 100.29 9.20 -6 12 -5 7.60 5.40 6 -12 5 9.60 5.10 6 -12 5 6.80 3.70 -7 12 -5 98.29 10.40 7 -12 5 78.29 7.20 7 -12 5 81.39 6.20 -8 12 -5 23.50 6.60 8 -12 5 29.00 6.20 -9 12 -5 11.00 6.80 9 -12 5 1.70 6.00 -10 12 -5 21.10 7.30 10 -12 5 11.60 5.30 10 -12 5 12.80 6.70 11 11 -5 145.89 12.10 -11 -11 5 116.09 9.70 -11 -11 5 125.29 8.80 -11 -11 5 108.59 9.00 -11 -11 5 127.99 10.80 10 11 -5 -0.70 5.70 -10 -11 5 -1.00 5.20 -10 -11 5 1.80 6.00 -10 -11 5 -7.10 5.00 -10 -11 5 4.70 4.70 9 11 -5 138.39 11.40 -9 -11 5 140.29 8.80 -9 -11 5 138.39 8.80 -9 -11 5 144.09 11.20 -9 -11 5 137.89 9.90 8 11 -5 61.19 6.50 -8 -11 5 61.59 5.50 -8 -11 5 63.49 6.10 -8 -11 5 61.69 6.40 7 11 -5 0.90 4.70 -7 -11 5 2.40 4.80 -7 -11 5 -0.50 4.00 -7 -11 5 3.40 4.50 6 11 -5 186.78 10.70 -6 -11 5 174.08 10.00 -6 -11 5 184.78 8.10 -6 -11 5 181.48 9.90 5 11 -5 285.17 12.90 -5 -11 5 283.47 10.70 -5 -11 5 288.47 9.80 -5 -11 5 290.37 12.30 -5 -11 5 286.77 11.60 4 11 -5 9.00 4.20 -4 -11 5 11.20 4.00 -4 -11 5 10.40 3.70 -4 -11 5 14.50 3.40 -4 -11 5 11.30 4.10 3 11 -5 307.17 13.20 -3 -11 5 307.37 11.80 -3 -11 5 331.47 11.10 -3 -11 5 325.87 9.70 -3 -11 5 320.87 12.90 2 11 -5 82.69 7.90 -2 -11 5 92.09 7.60 -2 -11 5 108.59 5.30 -2 -11 5 101.39 6.50 1 11 -5 27.10 4.60 -1 -11 5 28.30 4.50 -1 -11 5 35.10 3.00 -1 -11 5 29.70 3.80 0 11 -5 168.48 9.70 0 -11 5 183.28 8.10 0 -11 5 177.48 9.30 0 -11 5 179.68 5.90 -1 11 -5 343.87 14.10 1 -11 5 364.46 11.70 1 -11 5 343.37 13.70 -2 11 -5 51.79 5.50 2 -11 5 63.09 4.90 2 -11 5 52.09 5.20 -3 11 -5 353.26 14.30 3 -11 5 339.97 14.00 -4 11 -5 213.18 11.20 4 -11 5 203.48 10.70 -5 11 -5 15.10 5.00 5 -11 5 12.10 4.60 -6 11 -5 158.78 10.80 6 -11 5 162.78 10.20 -7 11 -5 119.89 10.60 7 -11 5 129.79 6.40 7 -11 5 119.19 9.90 -8 11 -5 2.70 5.60 8 -11 5 1.00 5.20 -9 11 -5 25.10 6.60 9 -11 5 29.20 6.30 -10 11 -5 92.69 9.00 10 -11 5 108.19 11.90 12 10 -5 105.09 12.10 -12 -10 5 108.69 9.00 -12 -10 5 88.99 7.60 -12 -10 5 93.49 8.10 -12 -10 5 103.29 11.20 11 10 -5 16.00 6.00 -11 -10 5 8.00 4.60 -11 -10 5 13.90 6.20 -11 -10 5 11.90 5.60 -11 -10 5 11.80 5.40 10 10 -5 42.10 6.30 -10 -10 5 38.90 6.10 -10 -10 5 46.50 5.30 -10 -10 5 44.00 6.00 9 10 -5 4.10 5.00 -9 -10 5 5.90 4.90 -9 -10 5 2.90 5.10 8 10 -5 7.00 4.70 -8 -10 5 3.20 4.10 -8 -10 5 1.80 4.70 -8 -10 5 -1.90 4.40 7 10 -5 83.19 8.60 -7 -10 5 91.79 8.20 -7 -10 5 104.69 8.40 -7 -10 5 102.09 6.90 6 10 -5 144.69 9.50 -6 -10 5 155.68 7.30 -6 -10 5 162.98 9.10 -6 -10 5 158.08 9.10 -6 -10 5 150.28 7.80 5 10 -5 16.70 4.30 -5 -10 5 26.00 4.30 -5 -10 5 16.60 3.40 -5 -10 5 21.20 4.30 -5 -10 5 21.30 3.70 4 10 -5 61.49 7.00 -4 -10 5 51.79 4.70 -4 -10 5 56.49 5.10 -4 -10 5 51.59 4.20 -4 -10 5 61.09 6.80 3 10 -5 90.69 7.40 -3 -10 5 73.39 7.00 -3 -10 5 87.69 6.20 -3 -10 5 73.79 6.60 -3 -10 5 79.39 5.00 2 10 -5 -3.10 3.70 -2 -10 5 8.40 3.50 -2 -10 5 12.60 2.50 -2 -10 5 6.10 3.70 1 10 -5 200.68 9.70 -1 -10 5 182.98 9.40 -1 -10 5 196.98 6.20 0 10 -5 1089.79 33.60 0 -10 5 1021.80 27.70 0 -10 5 1054.29 25.10 0 -10 5 1020.70 33.30 -1 10 -5 35.40 4.60 1 -10 5 38.70 4.50 1 -10 5 37.40 3.50 -2 10 -5 91.09 7.80 2 -10 5 111.69 6.50 2 -10 5 105.09 7.70 -3 10 -5 279.77 12.10 3 -10 5 285.87 12.00 -4 10 -5 35.80 5.00 4 -10 5 48.20 5.10 -5 10 -5 85.49 8.50 5 -10 5 88.09 8.00 -6 10 -5 236.28 12.10 6 -10 5 235.48 11.50 -7 10 -5 12.60 5.00 7 -10 5 10.70 4.90 -8 10 -5 15.80 5.60 8 -10 5 13.10 5.10 -9 10 -5 58.09 7.10 9 -10 5 40.50 6.60 -10 10 -5 84.09 8.40 10 -10 5 82.59 8.10 -11 10 -5 31.30 7.50 11 -10 5 32.30 6.00 11 -10 5 38.10 7.00 13 9 -5 -0.80 6.10 13 9 -5 4.10 5.10 -13 -9 5 8.30 4.30 -13 -9 5 -1.80 6.00 -13 -9 5 1.70 7.20 12 9 -5 3.60 5.80 -12 -9 5 1.00 6.10 -12 -9 5 -1.60 5.60 -12 -9 5 -1.20 4.10 11 9 -5 112.59 11.10 -11 -9 5 121.39 7.80 -11 -9 5 139.09 10.60 -11 -9 5 157.38 11.40 10 9 -5 40.10 6.00 -10 -9 5 45.30 5.90 -10 -9 5 45.60 5.90 9 9 -5 9.60 4.60 -9 -9 5 11.80 4.70 -9 -9 5 5.90 4.80 8 9 -5 61.79 5.80 -8 -9 5 49.30 5.30 -8 -9 5 54.19 5.60 7 9 -5 177.58 9.80 -7 -9 5 151.98 8.80 -7 -9 5 155.18 8.00 -7 -9 5 159.48 9.30 6 9 -5 44.70 4.80 -6 -9 5 30.00 3.60 -6 -9 5 29.50 4.40 -6 -9 5 23.80 4.40 5 9 -5 149.49 8.80 -5 -9 5 166.18 8.20 -5 -9 5 173.38 8.70 -5 -9 5 157.88 7.40 4 9 -5 83.09 6.90 -4 -9 5 56.99 4.50 -4 -9 5 58.79 6.50 -4 -9 5 62.59 5.40 -4 -9 5 57.99 4.80 -4 -9 5 55.89 4.00 3 9 -5 40.40 4.30 -3 -9 5 30.10 3.90 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7.90 6.20 -6 -14 6 19.20 4.80 5 14 -6 205.48 13.00 -5 -14 6 210.58 9.20 -5 -14 6 204.58 11.60 -5 -14 6 214.48 12.50 4 14 -6 28.50 6.20 -4 -14 6 24.70 4.30 -4 -14 6 16.40 5.10 3 14 -6 16.60 5.80 -3 -14 6 20.90 5.10 2 14 -6 3.40 5.50 -2 -14 6 2.30 4.90 1 14 -6 64.59 7.00 -1 -14 6 63.09 6.30 0 14 -6 6.60 5.40 0 -14 6 7.20 5.00 -1 14 -6 -0.80 5.50 1 -14 6 2.70 4.90 -2 14 -6 -2.50 5.40 2 -14 6 3.40 5.00 -3 14 -6 4.60 5.70 3 -14 6 6.00 5.20 -4 14 -6 65.99 7.60 4 -14 6 60.89 6.80 -5 14 -6 132.19 12.00 5 -14 6 116.29 10.80 5 -14 6 122.39 8.30 -6 14 -6 11.10 6.70 6 -14 6 6.10 5.90 6 -14 6 7.80 4.50 -7 14 -6 2.10 6.60 7 -14 6 -1.90 6.00 9 13 -6 32.70 7.00 -9 -13 6 31.70 7.50 -9 -13 6 29.20 5.80 -9 -13 6 32.80 5.90 -9 -13 6 32.90 6.00 8 13 -6 -1.60 5.70 -8 -13 6 -2.50 5.00 -8 -13 6 0.90 4.80 -8 -13 6 6.10 6.20 7 13 -6 6.70 5.70 -7 -13 6 2.80 5.80 -7 -13 6 2.20 5.10 -7 -13 6 5.20 4.50 6 13 -6 0.00 5.30 -6 -13 6 11.00 5.70 -6 -13 6 9.60 5.10 -6 -13 6 5.30 4.20 5 13 -6 9.10 5.30 -5 -13 6 4.20 5.20 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9.90 -6 -12 6 131.99 7.70 5 12 -6 15.50 5.00 -5 -12 6 5.40 4.60 -5 -12 6 7.40 3.70 -5 -12 6 2.80 4.90 4 12 -6 175.78 10.70 -4 -12 6 178.98 10.10 -4 -12 6 163.88 7.40 -4 -12 6 175.08 10.10 3 12 -6 39.70 5.50 -3 -12 6 40.20 5.20 -3 -12 6 45.60 3.80 2 12 -6 3.70 4.50 -2 -12 6 6.40 3.00 -2 -12 6 4.30 4.30 1 12 -6 55.69 5.90 -1 -12 6 54.49 5.60 0 12 -6 128.89 9.70 0 -12 6 132.49 9.20 -1 12 -6 4.40 4.60 1 -12 6 -0.80 4.30 -2 12 -6 283.47 12.90 2 -12 6 258.97 12.50 -3 12 -6 161.78 10.60 3 -12 6 153.68 10.30 -4 12 -6 36.70 5.90 4 -12 6 36.30 5.50 -5 12 -6 5.30 5.30 5 -12 6 0.60 4.80 -6 12 -6 67.09 7.10 6 -12 6 64.69 6.70 -7 12 -6 3.70 5.70 7 -12 6 0.20 5.40 -8 12 -6 56.29 7.60 8 -12 6 51.59 7.10 -9 12 -6 40.60 7.70 9 -12 6 39.00 7.40 11 11 -6 35.30 7.10 -11 -11 6 41.40 6.20 -11 -11 6 41.90 7.40 -11 -11 6 32.60 6.50 -11 -11 6 39.60 5.60 10 11 -6 69.79 7.50 -10 -11 6 72.39 7.10 -10 -11 6 61.89 6.20 -10 -11 6 66.29 7.70 9 11 -6 28.70 6.10 -9 -11 6 29.20 5.70 -9 -11 6 25.40 5.20 -9 -11 6 32.80 6.20 8 11 -6 151.78 11.30 -8 -11 6 161.78 11.00 -8 -11 6 135.79 8.40 -8 -11 6 162.88 10.40 7 11 -6 182.48 11.30 -7 -11 6 193.38 10.70 -7 -11 6 172.28 8.50 -7 -11 6 178.58 10.50 6 11 -6 46.30 5.80 -6 -11 6 41.40 5.20 -6 -11 6 39.30 4.40 -6 -11 6 42.30 5.40 5 11 -6 223.88 11.60 -5 -11 6 230.78 8.50 -5 -11 6 225.48 10.70 -5 -11 6 243.68 11.30 4 11 -6 141.49 9.50 -4 -11 6 146.19 8.70 -4 -11 6 145.69 9.20 -4 -11 6 144.39 6.70 3 11 -6 25.80 4.90 -3 -11 6 26.80 4.70 -3 -11 6 31.20 3.30 2 11 -6 242.08 11.90 -2 -11 6 278.07 8.10 -2 -11 6 254.37 11.70 1 11 -6 586.84 21.20 -1 -11 6 583.84 20.90 -1 -11 6 632.74 15.30 0 11 -6 145.99 9.50 0 -11 6 139.49 9.00 -1 11 -6 271.47 12.20 1 -11 6 264.17 12.00 -2 11 -6 119.89 8.90 2 -11 6 114.99 8.70 -3 11 -6 18.00 4.90 3 -11 6 17.60 4.70 -4 11 -6 48.00 5.90 4 -11 6 36.80 5.30 -5 11 -6 248.98 12.50 5 -11 6 241.18 12.20 -6 11 -6 11.40 5.30 6 -11 6 9.70 5.00 -7 11 -6 46.50 6.80 7 -11 6 60.59 6.70 -8 11 -6 41.30 6.70 8 -11 6 39.30 6.30 -9 11 -6 29.60 7.00 9 -11 6 32.00 6.70 -10 11 -6 10.40 7.00 10 -11 6 5.70 6.50 12 10 -6 47.90 7.40 -12 -10 6 48.00 5.60 -12 -10 6 56.69 7.20 -12 -10 6 52.59 7.60 11 10 -6 225.58 13.80 -11 -10 6 217.48 13.20 -11 -10 6 215.98 13.30 10 10 -6 3.60 5.50 -10 -10 6 0.40 5.40 -10 -10 6 -0.30 5.50 9 10 -6 38.30 6.00 -9 -10 6 45.90 6.00 -9 -10 6 48.10 6.00 8 10 -6 84.29 9.40 -8 -10 6 97.39 9.00 -8 -10 6 98.49 9.00 7 10 -6 82.09 9.00 -7 -10 6 81.39 8.50 -7 -10 6 91.19 8.40 6 10 -6 120.69 9.10 -6 -10 6 132.49 8.50 -6 -10 6 126.09 9.00 5 10 -6 566.04 19.90 -5 -10 6 547.45 15.10 -5 -10 6 552.94 17.20 -5 -10 6 570.64 19.70 -5 -10 6 551.84 17.10 4 10 -6 22.70 4.40 -4 -10 6 28.20 3.80 -4 -10 6 30.90 3.30 -4 -10 6 24.60 4.10 -4 -10 6 29.90 4.60 3 10 -6 18.20 4.30 -3 -10 6 11.00 3.90 -3 -10 6 13.50 3.30 -3 -10 6 10.40 4.00 -3 -10 6 16.60 2.80 2 10 -6 413.66 15.10 -2 -10 6 386.66 12.40 -2 -10 6 381.86 14.80 -2 -10 6 404.46 10.70 1 10 -6 249.18 10.60 -1 -10 6 203.88 10.20 -1 -10 6 213.68 6.60 -1 -10 6 202.18 8.40 0 10 -6 158.68 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13.80 -5 11 -8 141.59 10.90 5 -11 8 142.09 10.90 -6 11 -8 60.59 7.00 6 -11 8 48.10 6.60 -7 11 -8 99.29 11.10 7 -11 8 80.69 7.80 -8 11 -8 39.70 7.30 8 -11 8 30.50 6.90 12 10 -8 120.79 13.10 -12 -10 8 122.49 12.80 11 10 -8 18.50 6.50 -11 -10 8 32.30 6.80 -11 -10 8 26.60 6.80 10 10 -8 42.70 6.70 -10 -10 8 41.60 6.50 -10 -10 8 43.40 7.00 9 10 -8 26.60 6.00 -9 -10 8 28.20 6.10 -9 -10 8 35.30 5.80 8 10 -8 13.60 5.30 -8 -10 8 27.80 5.50 -8 -10 8 22.00 5.60 7 10 -8 30.70 5.30 -7 -10 8 35.90 5.70 -7 -10 8 39.20 5.10 6 10 -8 476.65 18.20 -6 -10 8 477.25 15.80 -6 -10 8 484.05 18.40 5 10 -8 11.70 4.60 -5 -10 8 5.10 4.70 -5 -10 8 7.20 4.20 4 10 -8 68.59 6.20 -4 -10 8 63.39 6.10 3 10 -8 146.19 9.30 -3 -10 8 137.99 9.50 -3 -10 8 128.49 5.70 2 10 -8 86.89 8.50 -2 -10 8 76.49 8.50 -2 -10 8 90.09 4.40 1 10 -8 32.40 4.90 -1 -10 8 43.80 5.40 0 10 -8 176.28 9.90 0 -10 8 174.38 10.00 -1 10 -8 11.40 4.40 1 -10 8 13.80 4.70 -2 10 -8 70.49 6.40 2 -10 8 84.99 8.30 -3 10 -8 156.58 10.10 3 -10 8 160.48 10.10 -4 10 -8 317.97 14.20 4 -10 8 326.27 14.20 -5 10 -8 1.50 5.00 5 -10 8 7.50 4.80 -6 10 -8 11.30 5.30 6 -10 8 9.20 5.30 -7 10 -8 7.80 5.60 7 -10 8 3.20 5.60 -8 10 -8 1.50 6.00 8 -10 8 0.90 5.80 -9 10 -8 69.79 8.20 9 -10 8 54.39 7.50 12 9 -8 30.20 6.80 -12 -9 8 35.90 7.20 -12 -9 8 23.00 6.50 11 9 -8 13.90 5.70 -11 -9 8 13.20 5.70 -11 -9 8 16.70 6.30 10 9 -8 3.50 5.40 -10 -9 8 1.90 5.20 -10 -9 8 -2.30 5.60 9 9 -8 2.80 5.10 -9 -9 8 -0.90 4.70 -9 -9 8 -2.70 5.20 8 9 -8 10.50 4.80 -8 -9 8 -2.40 4.80 -8 -9 8 3.40 4.60 7 9 -8 407.96 16.80 -7 -9 8 439.46 16.90 -7 -9 8 441.86 14.60 6 9 -8 36.90 4.90 -6 -9 8 43.30 4.90 -6 -9 8 43.80 5.50 5 9 -8 8.80 4.20 -5 -9 8 19.20 4.70 -5 -9 8 17.80 4.00 4 9 -8 7.10 4.00 -4 -9 8 6.90 3.80 -4 -9 8 10.80 4.30 3 9 -8 66.89 7.40 -3 -9 8 95.29 8.10 2 9 -8 137.59 9.00 -2 -9 8 183.38 9.60 1 9 -8 500.95 18.10 -1 -9 8 503.35 18.10 0 9 -8 148.69 9.00 0 -9 8 139.59 8.90 -1 9 -8 2.50 3.90 1 -9 8 10.20 4.30 -2 9 -8 3.80 4.10 2 -9 8 -0.70 4.10 -3 9 -8 69.29 8.00 3 -9 8 69.29 8.00 -4 9 -8 10.10 4.50 4 -9 8 16.40 4.70 -5 9 -8 42.60 5.60 5 -9 8 42.70 5.80 -6 9 -8 16.60 5.40 6 -9 8 21.50 5.20 -7 9 -8 23.00 5.80 7 -9 8 27.20 5.70 -8 9 -8 49.99 6.90 8 -9 8 42.30 6.40 -9 9 -8 48.70 7.30 9 -9 8 39.00 6.80 13 8 -8 -1.50 5.80 -13 -8 8 2.00 6.40 -13 -8 8 0.50 6.60 12 8 -8 31.40 6.40 -12 -8 8 34.20 6.80 -12 -8 8 34.00 6.40 11 8 -8 -0.60 5.20 -11 -8 8 -5.40 5.60 -11 -8 8 3.40 5.40 10 8 -8 7.10 5.00 -10 -8 8 11.80 5.50 -10 -8 8 14.40 5.10 9 8 -8 68.39 6.80 -9 -8 8 70.29 6.80 -9 -8 8 77.09 6.10 8 8 -8 29.60 5.30 -8 -8 8 37.20 5.60 -8 -8 8 34.80 4.90 7 8 -8 2.80 4.20 -7 -8 8 6.60 3.90 -7 -8 8 5.80 4.40 6 8 -8 69.99 7.60 -6 -8 8 104.99 7.20 -6 -8 8 106.59 8.40 5 8 -8 206.18 10.10 -5 -8 8 199.48 10.20 -5 -8 8 206.68 8.80 4 8 -8 61.89 6.80 -4 -8 8 57.49 4.40 -4 -8 8 56.59 5.20 3 8 -8 117.29 7.60 -3 -8 8 97.59 7.80 2 8 -8 45.30 4.60 -2 -8 8 54.39 5.00 1 8 -8 72.39 6.90 -1 -8 8 86.89 7.20 0 8 -8 228.08 10.40 0 -8 8 222.58 10.50 -1 8 -8 48.40 5.10 1 -8 8 57.19 5.10 -2 8 -8 10.90 3.90 2 -8 8 11.90 4.10 -3 8 -8 60.29 5.50 -4 8 -8 68.89 7.90 4 -8 8 79.29 8.00 -5 8 -8 2.60 4.40 5 -8 8 -0.70 4.40 -6 8 -8 21.90 5.10 6 -8 8 24.20 5.30 -7 8 -8 18.60 5.60 7 -8 8 14.80 5.40 -8 8 -8 -2.60 5.40 8 -8 8 2.00 5.10 -9 8 -8 32.70 6.50 9 -8 8 32.40 6.40 -10 8 -8 -7.10 6.30 10 -8 8 -5.40 6.10 14 7 -8 3.40 6.00 -14 -7 8 7.20 6.80 -14 -7 8 1.60 6.70 13 7 -8 7.10 5.80 -13 -7 8 10.10 6.50 -13 -7 8 12.80 6.30 12 7 -8 22.50 5.80 -12 -7 8 34.10 6.80 -12 -7 8 40.70 6.40 11 7 -8 21.40 5.50 -11 -7 8 23.10 5.40 -11 -7 8 22.00 6.00 10 7 -8 16.20 5.00 -10 -7 8 13.40 5.40 -10 -7 8 10.70 4.70 9 7 -8 99.79 8.80 -9 -7 8 102.69 9.20 -9 -7 8 92.59 7.80 8 7 -8 96.89 8.50 -8 -7 8 91.79 8.80 -8 -7 8 95.89 7.50 7 7 -8 116.59 8.40 -7 -7 8 137.39 9.00 -7 -7 8 126.29 7.50 6 7 -8 263.27 11.10 -6 -7 8 237.48 11.30 -6 -7 8 237.98 9.40 5 7 -8 113.89 7.40 -5 -7 8 102.29 7.80 -5 -7 8 102.39 6.40 4 7 -8 136.39 8.10 -4 -7 8 141.89 8.20 -4 -7 8 150.08 6.90 3 7 -8 244.68 10.40 3 7 -8 242.48 8.40 -3 -7 8 258.77 10.90 2 7 -8 803.32 21.40 2 7 -8 776.42 26.00 -2 -7 8 820.42 26.20 1 7 -8 43.90 4.30 1 7 -8 45.20 3.40 -1 -7 8 45.50 4.60 0 7 -8 205.68 7.50 0 7 -8 216.08 9.70 0 -7 8 209.08 9.80 -1 7 -8 47.60 4.50 -1 7 -8 52.69 3.70 1 -7 8 57.79 6.60 -2 7 -8 10.40 3.70 2 -7 8 9.90 4.00 -3 7 -8 96.39 7.50 3 -7 8 85.19 7.50 -4 7 -8 338.07 13.20 4 -7 8 296.47 13.10 -5 7 -8 7.00 4.40 5 -7 8 9.70 4.50 -6 7 -8 127.79 9.40 6 -7 8 132.49 9.60 -7 7 -8 22.00 5.20 7 -7 8 23.40 5.50 -8 7 -8 17.60 5.60 8 -7 8 25.60 5.90 -9 7 -8 6.70 5.70 9 -7 8 8.10 5.60 -10 7 -8 23.60 6.50 10 -7 8 22.60 6.60 14 6 -8 3.90 5.90 -14 -6 8 7.30 6.50 -14 -6 8 3.00 6.80 13 6 -8 117.79 11.20 -13 -6 8 124.29 11.70 -13 -6 8 139.79 12.70 12 6 -8 209.98 12.10 -12 -6 8 198.68 11.50 -12 -6 8 186.38 13.00 11 6 -8 8.90 4.90 -11 -6 8 7.90 5.50 -11 -6 8 8.80 4.70 10 6 -8 134.49 9.70 -10 -6 8 131.69 10.10 -10 -6 8 140.29 9.00 9 6 -8 136.59 9.30 -9 -6 8 123.69 9.40 -9 -6 8 122.39 7.80 8 6 -8 18.90 4.40 -8 -6 8 20.40 3.80 -8 -6 8 19.30 4.70 7 6 -8 279.57 11.90 -7 -6 8 282.57 10.10 -7 -6 8 276.67 12.10 6 6 -8 304.07 12.00 -6 -6 8 284.37 10.10 -6 -6 8 296.77 12.30 5 6 -8 52.39 4.60 5 6 -8 45.70 4.30 -5 -6 8 43.80 4.70 -5 -6 8 52.79 5.10 -5 -6 8 43.80 3.70 4 6 -8 102.19 5.10 4 6 -8 102.99 6.70 -4 -6 8 76.29 6.80 -4 -6 8 84.99 5.40 -4 -6 8 85.69 5.40 3 6 -8 416.66 11.60 3 6 -8 396.16 14.10 -3 -6 8 357.96 14.20 2 6 -8 380.76 13.70 -2 -6 8 371.06 13.80 1 6 -8 592.54 16.60 1 6 -8 625.04 20.30 -1 -6 8 600.94 20.40 0 6 -8 252.17 8.20 0 6 -8 249.68 10.10 0 6 -8 236.78 8.10 0 -6 8 222.58 10.10 -1 6 -8 9.60 3.30 -1 6 -8 5.70 2.30 -1 6 -8 4.40 2.10 1 -6 8 4.10 3.30 -2 6 -8 230.48 10.10 -2 6 -8 232.18 8.20 2 -6 8 236.58 10.40 -3 6 -8 783.82 21.30 -3 6 -8 780.72 25.90 3 -6 8 804.22 26.10 -4 6 -8 71.29 7.00 4 -6 8 58.89 5.50 -5 6 -8 76.79 7.40 5 -6 8 76.19 7.80 -6 6 -8 109.99 8.70 6 -6 8 111.89 8.90 -7 6 -8 2.40 4.70 7 -6 8 4.40 4.60 -8 6 -8 64.99 6.60 8 -6 8 65.49 6.80 -9 6 -8 250.27 13.70 9 -6 8 261.97 14.00 -10 6 -8 21.80 6.30 10 -6 8 26.40 6.70 -11 6 -8 20.10 7.20 -11 6 -8 18.30 6.70 11 -6 8 18.70 6.90 15 5 -8 0.10 6.10 -15 -5 8 9.60 6.60 -15 -5 8 -4.00 7.00 14 5 -8 62.39 7.40 -14 -5 8 57.69 7.90 -14 -5 8 61.09 6.80 13 5 -8 129.49 11.00 -13 -5 8 137.49 10.40 -13 -5 8 138.69 12.60 12 5 -8 19.00 5.40 -12 -5 8 27.10 6.10 -12 -5 8 16.60 5.00 11 5 -8 140.89 9.80 -11 -5 8 143.79 9.00 -11 -5 8 142.09 10.80 10 5 -8 76.19 8.20 -10 -5 8 84.19 7.40 -10 -5 8 87.19 9.00 9 5 -8 13.70 4.30 -9 -5 8 20.60 3.90 -9 -5 8 23.90 4.90 8 5 -8 309.27 13.20 -8 -5 8 346.17 11.20 -8 -5 8 343.37 13.80 7 5 -8 886.11 28.00 -7 -5 8 854.71 28.00 -7 -5 8 826.92 23.30 6 5 -8 9.10 2.50 6 5 -8 11.80 3.50 -6 -5 8 13.30 3.90 -6 -5 8 10.20 2.90 5 5 -8 138.69 6.10 5 5 -8 143.09 7.50 -5 -5 8 139.79 6.10 -5 -5 8 140.49 7.90 4 5 -8 267.07 10.50 4 5 -8 263.97 8.50 4 5 -8 268.77 8.70 -4 -5 8 253.07 10.70 -4 -5 8 256.67 8.50 3 5 -8 65.59 4.30 3 5 -8 57.59 5.50 3 5 -8 64.59 4.30 -3 -5 8 60.59 5.90 2 5 -8 454.95 12.80 2 5 -8 465.75 12.90 2 5 -8 437.96 15.60 -2 -5 8 466.25 15.80 1 5 -8 768.12 24.60 1 5 -8 772.22 20.30 1 5 -8 785.42 20.30 -1 -5 8 732.13 24.70 0 5 -8 97.99 6.20 0 5 -8 104.49 5.10 0 5 -8 107.99 5.00 0 -5 8 102.59 6.70 -1 5 -8 100.49 5.00 -1 5 -8 96.49 4.90 -1 5 -8 92.99 6.20 1 -5 8 90.79 6.40 -2 5 -8 209.08 7.40 -2 5 -8 217.28 7.50 -2 5 -8 217.08 9.30 2 -5 8 209.98 9.50 -3 5 -8 161.18 6.60 -3 5 -8 156.08 6.40 -3 5 -8 156.28 8.20 3 -5 8 151.38 8.40 -4 5 -8 311.47 10.50 -4 5 -8 336.37 12.80 4 -5 8 334.27 13.10 -5 5 -8 94.19 6.20 -5 5 -8 102.69 7.60 5 -5 8 106.59 7.90 -6 5 -8 33.50 4.80 6 -5 8 38.40 5.10 -7 5 -8 28.80 4.90 7 -5 8 29.10 5.30 -8 5 -8 171.98 10.70 8 -5 8 172.38 11.10 -9 5 -8 95.29 10.10 9 -5 8 105.09 10.60 -10 5 -8 11.00 5.80 -10 5 -8 7.00 6.10 10 -5 8 7.90 5.90 -11 5 -8 13.70 6.80 11 -5 8 13.30 6.70 15 4 -8 4.10 6.00 15 4 -8 -2.20 5.60 -15 -4 8 3.90 6.30 -15 -4 8 5.50 6.90 14 4 -8 18.90 5.60 14 4 -8 17.30 5.80 -14 -4 8 28.60 6.20 -14 -4 8 23.70 6.90 13 4 -8 5.10 4.80 13 4 -8 0.40 4.90 -13 -4 8 10.30 5.30 -13 -4 8 5.20 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51.79 6.10 -7 8 -9 -0.50 5.20 7 -8 9 0.80 5.40 -8 8 -9 5.90 5.70 8 -8 9 10.00 5.80 -9 8 -9 3.80 6.20 9 -8 9 4.10 6.10 13 7 -9 67.39 7.60 -13 -7 9 70.59 7.40 -13 -7 9 68.19 8.20 12 7 -9 35.40 6.50 -12 -7 9 56.39 6.60 -12 -7 9 41.90 7.30 11 7 -9 70.49 6.90 -11 -7 9 66.19 7.40 -11 -7 9 68.29 6.20 10 7 -9 11.30 5.00 -10 -7 9 7.10 5.40 -10 -7 9 7.40 4.60 9 7 -9 12.80 4.80 -9 -7 9 17.40 4.40 -9 -7 9 11.90 5.10 8 7 -9 67.79 5.90 -8 -7 9 51.19 4.90 -8 -7 9 57.19 6.10 7 7 -9 396.06 15.20 -7 -7 9 394.36 15.70 -7 -7 9 384.06 13.00 6 7 -9 44.30 4.90 -6 -7 9 50.09 4.30 -6 -7 9 53.79 5.50 5 7 -9 681.43 23.10 -5 -7 9 688.63 23.40 -5 -7 9 688.63 19.40 4 7 -9 36.80 4.50 -4 -7 9 48.00 4.10 -4 -7 9 46.20 5.00 3 7 -9 83.09 7.00 -3 -7 9 84.49 7.50 2 7 -9 174.78 9.30 -2 -7 9 205.18 9.70 1 7 -9 187.98 9.20 -1 -7 9 185.78 9.80 0 7 -9 35.10 4.30 0 -7 9 28.60 4.50 -1 7 -9 422.06 15.90 1 -7 9 443.96 16.20 -2 7 -9 348.47 13.80 2 -7 9 348.57 14.00 -3 7 -9 141.49 9.10 3 -7 9 154.38 9.30 -4 7 -9 27.50 4.80 4 -7 9 30.30 5.00 -5 7 -9 163.88 10.00 5 -7 9 154.08 10.20 -6 7 -9 5.70 4.80 6 -7 9 3.50 4.90 -7 7 -9 16.00 5.50 7 -7 9 18.40 5.50 -8 7 -9 102.09 10.90 8 -7 9 110.09 10.90 -9 7 -9 60.79 7.40 9 -7 9 53.79 7.10 10 -7 9 2.60 6.50 14 6 -9 33.90 6.70 -14 -6 9 25.20 7.40 -14 -6 9 37.30 7.10 13 6 -9 5.90 5.50 -13 -6 9 -0.20 6.40 -13 -6 9 6.60 5.70 12 6 -9 121.79 10.70 -12 -6 9 116.29 10.20 -12 -6 9 119.79 11.60 11 6 -9 51.89 6.20 -11 -6 9 42.20 6.60 -11 -6 9 46.20 5.50 10 6 -9 9.10 4.70 -10 -6 9 4.70 5.00 -10 -6 9 7.80 4.20 9 6 -9 318.87 14.10 -9 -6 9 344.37 12.00 -9 -6 9 325.27 14.40 8 6 -9 543.05 19.80 -8 -6 9 554.64 20.10 -8 -6 9 570.84 16.70 7 6 -9 54.99 5.30 -7 -6 9 71.09 6.40 -7 -6 9 55.39 5.60 6 6 -9 307.17 12.30 -6 -6 9 294.37 10.30 -6 -6 9 302.07 12.80 5 6 -9 122.19 7.60 -5 -6 9 109.69 6.30 -5 -6 9 108.59 8.00 4 6 -9 2.60 2.40 4 6 -9 7.50 3.50 -4 -6 9 4.30 3.80 -4 -6 9 2.50 2.80 3 6 -9 393.56 11.90 3 6 -9 396.16 14.50 -3 -6 9 393.76 14.70 2 6 -9 2271.67 69.59 2 6 -9 2328.47 57.59 -2 -6 9 2229.88 69.69 1 6 -9 47.20 4.40 1 6 -9 56.29 4.70 -1 -6 9 46.60 4.60 0 6 -9 81.39 6.60 0 6 -9 85.39 5.40 0 -6 9 86.39 7.10 -1 6 -9 625.94 17.40 -1 6 -9 624.04 21.00 1 -6 9 623.34 21.30 -2 6 -9 84.89 7.10 -2 6 -9 85.69 5.90 2 -6 9 93.39 7.60 -3 6 -9 187.48 8.30 -3 6 -9 204.98 9.80 3 -6 9 183.58 10.00 -4 6 -9 285.87 12.20 4 -6 9 276.57 12.50 -5 6 -9 9.70 4.30 5 -6 9 8.10 4.50 -6 6 -9 87.59 8.70 6 -6 9 93.39 9.10 -7 6 -9 188.08 11.20 7 -6 9 166.28 11.40 -8 6 -9 127.09 10.70 8 -6 9 123.19 11.10 -9 6 -9 -1.10 5.50 9 -6 9 2.80 5.70 -10 6 -9 71.89 8.00 -10 6 -9 68.79 7.70 10 -6 9 67.19 8.50 14 5 -9 6.20 5.80 -14 -5 9 2.60 6.80 -14 -5 9 10.90 6.20 13 5 -9 148.89 11.50 -13 -5 9 168.28 11.30 -13 -5 9 154.28 12.80 12 5 -9 124.59 10.30 -12 -5 9 125.79 9.70 -12 -5 9 141.59 11.60 11 5 -9 23.80 5.30 -11 -5 9 25.10 5.80 -11 -5 9 30.10 4.80 10 5 -9 78.69 8.60 -10 -5 9 94.99 9.70 -10 -5 9 101.29 7.80 9 5 -9 36.00 5.00 -9 -5 9 43.40 5.60 -9 -5 9 44.30 4.40 8 5 -9 36.10 4.70 -8 -5 9 25.80 4.80 -8 -5 9 34.40 3.80 7 5 -9 214.58 10.20 -7 -5 9 210.98 10.70 -7 -5 9 236.28 8.60 6 5 -9 557.04 15.50 6 5 -9 531.75 18.70 -6 -5 9 541.15 19.00 -6 -5 9 542.45 15.50 5 5 -9 108.39 5.70 5 5 -9 100.89 7.10 -5 -5 9 108.49 5.70 -5 -5 9 101.69 7.60 4 5 -9 400.86 14.80 4 5 -9 412.86 12.20 4 5 -9 427.16 12.20 -4 -5 9 406.36 15.10 -4 -5 9 423.56 12.20 3 5 -9 795.22 21.10 3 5 -9 793.82 25.50 3 5 -9 790.52 21.10 -3 -5 9 778.02 25.70 2 5 -9 68.29 4.60 2 5 -9 76.39 6.00 2 5 -9 67.99 4.60 -2 -5 9 91.29 6.50 1 5 -9 360.46 12.70 1 5 -9 337.77 10.40 1 5 -9 339.87 10.40 -1 -5 9 327.97 12.80 0 5 -9 120.99 6.90 0 5 -9 126.69 5.80 0 5 -9 131.59 5.60 0 -5 9 105.19 7.40 -1 5 -9 22.40 3.00 -1 5 -9 21.20 3.60 -1 5 -9 13.70 2.50 1 -5 9 26.80 3.90 -2 5 -9 212.48 7.90 -2 5 -9 225.28 8.30 -2 5 -9 223.38 9.80 2 -5 9 226.48 10.10 -3 5 -9 826.22 27.10 -3 5 -9 816.62 22.50 3 -5 9 858.41 27.50 -4 5 -9 277.37 11.70 -4 5 -9 281.47 9.80 4 -5 9 287.07 12.20 -5 5 -9 33.70 4.60 5 -5 9 32.70 4.80 -6 5 -9 118.59 8.70 6 -5 9 99.79 9.00 -7 5 -9 54.09 5.80 7 -5 9 53.69 6.30 -8 5 -9 60.09 6.40 8 -5 9 65.19 6.80 -9 5 -9 116.99 10.70 9 -5 9 130.09 11.80 -10 5 -9 20.70 6.40 -10 5 -9 18.40 6.30 10 -5 9 22.60 6.90 15 4 -9 1.20 6.00 -15 -4 9 6.50 6.10 -15 -4 9 -1.70 7.00 14 4 -9 41.80 6.70 -14 -4 9 43.80 7.60 -14 -4 9 48.50 6.60 13 4 -9 62.29 6.80 -13 -4 9 73.09 6.40 -13 -4 9 65.59 7.60 12 4 -9 11.70 4.90 -12 -4 9 18.00 5.80 -12 -4 9 13.70 4.60 11 4 -9 2.90 4.30 -11 -4 9 1.00 4.00 -11 -4 9 2.00 5.10 10 4 -9 11.20 4.40 -10 -4 9 9.60 3.90 -10 -4 9 10.80 5.00 9 4 -9 44.30 5.10 -9 -4 9 51.09 4.40 -9 -4 9 53.89 5.80 8 4 -9 163.68 9.30 -8 -4 9 179.48 10.00 -8 -4 9 188.38 7.70 7 4 -9 637.14 17.70 7 4 -9 614.84 21.40 -7 -4 9 644.14 21.70 -7 -4 9 652.03 17.80 6 4 -9 40.00 4.10 6 4 -9 36.50 3.30 5 4 -9 41.70 3.20 5 4 -9 35.20 3.90 5 4 -9 34.40 3.00 -5 -4 9 42.10 4.30 -5 -4 9 50.79 4.20 4 4 -9 51.69 4.50 4 4 -9 48.90 5.40 4 4 -9 51.99 4.20 -4 -4 9 63.99 6.20 -4 -4 9 73.19 4.20 3 4 -9 81.89 5.90 3 4 -9 80.29 4.60 3 4 -9 77.49 4.70 -3 -4 9 94.29 6.40 2 4 -9 566.14 15.40 2 4 -9 540.15 18.60 2 4 -9 570.64 15.50 -2 -4 9 577.14 18.90 1 4 -9 112.39 5.30 1 4 -9 123.99 6.50 -1 -4 9 140.79 7.10 0 4 -9 108.79 5.20 0 4 -9 107.49 6.30 0 4 -9 108.89 5.40 0 -4 9 127.09 6.90 -1 4 -9 17.10 3.20 -1 4 -9 15.60 2.70 -1 4 -9 15.20 2.40 1 -4 9 18.90 3.50 -2 4 -9 137.69 7.20 -2 4 -9 125.89 5.90 -2 4 -9 132.29 5.80 2 -4 9 134.99 7.70 -3 4 -9 86.79 6.70 -3 4 -9 100.69 5.70 -3 4 -9 100.39 5.50 3 -4 9 95.79 7.20 -4 4 -9 9.20 2.80 -4 4 -9 8.80 3.60 4 -4 9 14.30 3.90 -5 4 -9 4.70 3.00 -5 4 -9 3.90 3.70 5 -4 9 2.40 3.70 -6 4 -9 24.50 4.50 6 -4 9 28.20 4.90 -7 4 -9 8.50 4.40 7 -4 9 16.50 4.90 -8 4 -9 87.69 8.90 8 -4 9 96.59 10.10 -9 4 -9 7.20 5.00 -9 4 -9 12.00 5.40 9 -4 9 14.50 5.80 -10 4 -9 6.30 5.70 10 -4 9 2.50 6.20 15 3 -9 8.70 5.80 -15 -3 9 5.30 7.00 -15 -3 9 15.90 6.20 14 3 -9 0.40 5.30 -14 -3 9 -2.70 6.20 -14 -3 9 -6.70 5.30 13 3 -9 19.20 5.50 -13 -3 9 24.60 5.40 -13 -3 9 22.50 6.30 12 3 -9 2.90 4.60 -12 -3 9 4.20 5.40 -12 -3 9 4.60 4.40 11 3 -9 -0.80 4.10 -11 -3 9 1.40 3.70 -11 -3 9 2.30 4.90 10 3 -9 13.80 4.30 -10 -3 9 14.90 3.60 -10 -3 9 13.30 4.90 9 3 -9 13.30 4.00 -9 -3 9 21.70 3.50 -9 -3 9 20.40 4.70 8 3 -9 38.40 3.50 8 3 -9 40.90 4.60 -8 -3 9 43.20 3.70 -8 -3 9 39.70 4.90 7 3 -9 217.48 8.30 7 3 -9 216.18 8.00 7 3 -9 221.68 10.00 -7 -3 9 250.77 10.60 -7 -3 9 250.97 8.10 6 3 -9 235.08 7.80 6 3 -9 229.78 9.50 6 3 -9 224.28 7.90 -6 -3 9 220.18 7.60 -6 -3 9 219.78 9.90 5 3 -9 60.99 4.50 5 3 -9 64.59 5.60 5 3 -9 64.99 4.40 -5 -3 9 55.99 5.90 -5 -3 9 65.89 4.00 4 3 -9 15.70 2.30 4 3 -9 16.10 3.00 4 3 -9 17.10 2.30 -4 -3 9 21.70 2.20 -4 -3 9 16.70 3.40 3 3 -9 8.00 1.90 3 3 -9 10.20 2.70 3 3 -9 9.00 2.20 -3 -3 9 22.90 3.30 2 3 -9 11.90 2.40 2 3 -9 12.90 2.70 2 3 -9 13.60 2.10 -2 -3 9 17.80 3.10 1 3 -9 5.30 2.10 1 3 -9 2.70 2.10 1 3 -9 1.30 2.40 -1 -3 9 1.40 2.70 0 3 -9 271.37 8.20 0 3 -9 270.67 8.20 0 3 -9 249.78 9.70 0 -3 9 237.48 10.00 -1 3 -9 59.29 5.10 -1 3 -9 63.29 4.60 -1 3 -9 60.89 4.30 1 -3 9 65.59 5.70 -2 3 -9 38.30 3.70 -2 3 -9 30.00 2.90 -2 3 -9 36.70 3.00 2 -3 9 41.70 4.00 -3 3 -9 211.78 7.70 -3 3 -9 211.78 9.10 -3 3 -9 213.98 7.90 3 -3 9 234.88 9.70 -4 3 -9 11.20 3.30 -4 3 -9 10.90 2.70 -4 3 -9 14.40 2.00 -4 3 -9 13.60 2.90 4 -3 9 12.60 3.80 -5 3 -9 50.89 3.50 -5 3 -9 43.10 3.90 -5 3 -9 48.00 4.50 5 -3 9 51.69 5.00 -6 3 -9 16.30 3.40 -6 3 -9 24.70 2.60 -6 3 -9 14.20 4.00 6 -3 9 18.80 4.50 -7 3 -9 1.00 4.00 -7 3 -9 0.60 4.00 7 -3 9 2.40 4.60 -8 3 -9 3.80 4.40 -8 3 -9 7.70 4.60 8 -3 9 8.90 5.20 -9 3 -9 2.20 4.90 9 -3 9 6.20 5.40 -10 3 -9 -2.80 5.40 10 -3 9 3.20 6.00 15 2 -9 7.60 5.80 -15 -2 9 8.30 7.10 -15 -2 9 2.60 5.90 14 2 -9 28.50 5.90 -14 -2 9 32.90 7.10 -14 -2 9 31.40 5.80 13 2 -9 4.00 4.90 -13 -2 9 9.40 6.00 -13 -2 9 4.70 4.90 12 2 -9 52.19 5.80 -12 -2 9 45.90 6.50 -12 -2 9 50.89 5.30 11 2 -9 12.40 4.30 -11 -2 9 8.00 4.00 -11 -2 9 11.60 5.30 10 2 -9 36.70 4.80 -10 -2 9 54.19 4.40 -10 -2 9 48.80 5.70 9 2 -9 270.17 11.50 9 2 -9 267.07 9.60 -9 -2 9 262.07 9.30 -9 -2 9 277.87 12.40 8 2 -9 200.28 8.00 8 2 -9 206.28 9.60 8 2 -9 215.48 7.90 -8 -2 9 219.38 10.20 -8 -2 9 209.58 7.70 7 2 -9 0.90 3.00 7 2 -9 2.20 2.30 7 2 -9 1.20 2.20 -7 -2 9 3.50 3.50 -7 -2 9 2.30 2.40 6 2 -9 259.27 8.40 6 2 -9 263.47 8.70 6 2 -9 263.57 10.20 -6 -2 9 271.77 10.80 -6 -2 9 268.67 8.20 5 2 -9 31.40 2.90 5 2 -9 31.70 2.70 5 2 -9 29.00 3.20 -5 -2 9 29.30 3.60 -5 -2 9 28.50 2.30 4 2 -9 27.90 3.10 4 2 -9 30.20 2.60 4 2 -9 31.70 2.70 -4 -2 9 52.19 5.00 3 2 -9 305.17 9.10 3 2 -9 301.47 10.90 3 2 -9 313.57 9.20 -3 -2 9 309.97 11.30 2 2 -9 653.73 17.90 2 2 -9 686.23 17.90 2 2 -9 681.63 21.40 -2 -2 9 678.63 21.80 1 2 -9 22.00 2.40 1 2 -9 22.80 2.20 1 2 -9 17.70 2.50 0 2 -9 143.39 5.60 0 2 -9 139.99 6.40 0 2 -9 149.49 5.70 0 -2 9 162.78 7.10 -1 2 -9 100.49 4.90 -1 2 -9 102.89 4.90 -1 2 -9 98.19 5.50 1 -2 9 107.29 6.10 -2 2 -9 122.29 5.60 -2 2 -9 122.69 5.40 -2 2 -9 122.69 6.30 2 -2 9 158.38 7.10 -3 2 -9 1.00 1.80 -3 2 -9 2.00 2.50 -3 2 -9 2.20 2.30 -3 2 -9 3.50 2.60 3 -2 9 14.30 3.30 -4 2 -9 55.09 3.70 -4 2 -9 52.39 5.40 -4 2 -9 50.59 3.70 -4 2 -9 49.60 4.80 4 -2 9 57.39 6.20 -5 2 -9 10.40 3.20 -5 2 -9 6.80 3.20 -5 2 -9 10.30 2.80 -5 2 -9 9.10 2.40 5 -2 9 7.50 3.70 -6 2 -9 5.30 2.50 -6 2 -9 0.90 3.30 -6 2 -9 -1.10 3.50 -6 2 -9 2.20 3.50 6 -2 9 4.30 4.10 -7 2 -9 70.89 5.60 -7 2 -9 70.89 5.00 -7 2 -9 71.79 5.10 7 -2 9 61.39 6.30 -8 2 -9 56.69 5.40 -8 2 -9 61.59 5.30 8 -2 9 67.09 6.70 -9 2 -9 31.30 5.20 9 -2 9 33.80 6.10 -10 2 -9 3.20 5.10 10 -2 9 1.40 5.80 16 1 -9 -0.60 6.20 15 1 -9 -9.50 5.60 15 1 -9 -1.80 5.60 -15 -1 9 7.50 7.00 -15 -1 9 9.80 5.80 14 1 -9 11.80 5.30 14 1 -9 11.20 5.40 -14 -1 9 11.90 6.60 -14 -1 9 12.80 5.50 13 1 -9 339.97 15.10 -13 -1 9 356.56 16.60 -13 -1 9 358.16 13.60 12 1 -9 77.69 8.40 -12 -1 9 60.39 6.80 -12 -1 9 66.59 5.60 11 1 -9 52.59 5.30 -11 -1 9 37.20 5.90 -11 -1 9 50.99 4.60 10 1 -9 241.98 9.20 10 1 -9 240.38 10.80 -10 -1 9 232.18 11.80 -10 -1 9 231.98 9.20 9 1 -9 168.88 7.50 9 1 -9 177.98 8.80 -9 -1 9 171.58 9.80 -9 -1 9 159.08 7.30 8 1 -9 42.20 3.40 8 1 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178.98 6.90 5 3 -10 184.48 6.90 5 3 -10 178.68 8.20 -5 -3 10 177.78 6.20 -5 -3 10 166.18 8.80 4 3 -10 38.70 3.10 4 3 -10 44.70 4.20 4 3 -10 40.80 3.80 -4 -3 10 46.20 4.20 3 3 -10 45.40 4.30 3 3 -10 35.80 3.60 -3 -3 10 45.30 4.20 2 3 -10 61.59 4.50 2 3 -10 65.69 4.50 2 3 -10 68.19 5.20 -2 -3 10 83.69 6.10 1 3 -10 32.30 3.30 1 3 -10 29.40 2.80 1 3 -10 31.70 2.90 -1 -3 10 25.40 3.70 0 3 -10 94.19 5.80 0 3 -10 90.89 4.90 0 3 -10 91.29 5.20 0 -3 10 86.39 6.50 -1 3 -10 2.70 2.40 -1 3 -10 8.30 2.80 -1 3 -10 5.30 2.30 1 -3 10 7.50 3.40 -2 3 -10 69.49 5.20 -2 3 -10 77.99 5.20 -2 3 -10 81.49 5.90 2 -3 10 85.69 6.80 -3 3 -10 6.60 2.90 -3 3 -10 6.30 2.60 -3 3 -10 7.60 3.10 3 -3 10 7.80 3.60 -4 3 -10 16.60 3.60 -4 3 -10 18.90 2.30 -4 3 -10 14.50 3.20 4 -3 10 26.90 4.30 -5 3 -10 7.80 3.20 -5 3 -10 6.90 3.60 -5 3 -10 3.20 2.20 5 -3 10 5.40 4.10 -6 3 -10 9.90 4.00 -6 3 -10 11.90 3.30 6 -3 10 8.00 4.60 -7 3 -10 10.20 4.60 -7 3 -10 7.80 4.30 7 -3 10 12.70 5.20 -8 3 -10 7.40 4.70 8 -3 10 9.50 5.50 -9 3 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7.10 3 2 -10 157.08 6.00 3 2 -10 158.58 6.30 -3 -2 10 180.08 7.90 2 2 -10 168.98 7.20 2 2 -10 172.68 6.40 2 2 -10 176.28 6.40 -2 -2 10 173.78 7.90 1 2 -10 83.29 4.70 1 2 -10 88.39 4.60 1 2 -10 92.99 5.20 -1 -2 10 81.99 5.90 0 2 -10 104.09 5.50 0 2 -10 97.39 4.90 0 2 -10 96.19 5.10 0 -2 10 109.99 6.40 -1 2 -10 112.09 5.60 -1 2 -10 113.29 6.00 -1 2 -10 118.39 5.70 1 -2 10 138.89 7.00 -2 2 -10 485.85 13.90 -2 2 -10 492.35 13.80 -2 2 -10 478.15 16.10 2 -2 10 488.15 16.90 -3 2 -10 27.00 2.50 -3 2 -10 21.30 3.10 -3 2 -10 22.50 3.30 -3 2 -10 18.30 2.80 3 -2 10 30.50 4.00 -4 2 -10 161.58 6.90 -4 2 -10 163.78 5.80 -4 2 -10 164.28 7.80 -4 2 -10 166.38 7.40 4 -2 10 164.08 8.80 -5 2 -10 23.00 3.70 -5 2 -10 25.30 3.80 -5 2 -10 28.00 2.80 5 -2 10 25.10 4.50 -6 2 -10 2.80 3.70 -6 2 -10 7.90 2.70 -6 2 -10 0.80 3.50 6 -2 10 -3.10 4.20 -7 2 -10 8.30 3.80 -7 2 -10 7.20 3.20 -7 2 -10 6.40 3.90 7 -2 10 11.00 5.10 -8 2 -10 158.18 9.60 8 -2 10 159.88 11.70 -9 2 -10 16.90 5.00 9 -2 10 22.00 6.20 10 -2 10 8.20 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-16 18.20 4.60 11 -2 -16 9.40 4.70 -11 2 16 17.60 6.20 10 -2 -16 1.50 3.90 -10 2 16 2.30 5.60 9 -2 -16 19.90 4.20 -9 2 16 20.50 5.50 8 -2 -16 7.60 3.70 -8 2 16 7.10 4.90 7 -2 -16 14.90 3.90 7 -2 -16 12.70 3.80 -7 2 16 12.60 4.70 6 -2 -16 9.40 3.60 6 -2 -16 9.40 3.40 -6 2 16 18.20 4.90 5 -2 -16 22.70 3.80 5 -2 -16 28.70 3.80 4 -2 -16 0.50 3.40 4 -2 -16 -3.50 3.30 3 -2 -16 16.00 3.70 3 -2 -16 8.90 3.60 2 -2 -16 15.90 3.60 2 -2 -16 22.60 4.00 1 -2 -16 2.90 3.40 1 -2 -16 1.40 3.60 0 -2 -16 29.60 4.00 0 -2 -16 29.40 4.30 -1 -2 -16 25.80 4.30 -1 -2 -16 25.50 4.10 -2 -2 -16 6.50 4.10 11 -3 -16 48.80 5.50 -11 3 16 60.19 7.40 10 -3 -16 21.60 4.30 -10 3 16 23.50 6.10 9 -3 -16 6.50 3.80 -9 3 16 -3.80 5.10 8 -3 -16 5.30 3.90 8 -3 -16 5.10 3.70 7 -3 -16 2.70 3.50 7 -3 -16 1.90 3.70 6 -3 -16 17.40 3.70 6 -3 -16 14.90 3.60 5 -3 -16 60.79 4.60 5 -3 -16 65.69 6.10 4 -3 -16 5.20 3.30 4 -3 -16 1.70 3.40 3 -3 -16 -0.70 3.40 3 -3 -16 2.30 3.40 2 -3 -16 6.10 3.60 2 -3 -16 7.50 3.40 1 -3 -16 0.80 3.40 1 -3 -16 -1.90 3.60 0 -3 -16 0.90 3.50 0 -3 -16 3.00 3.70 -1 -3 -16 49.50 4.80 -1 -3 -16 50.39 4.50 11 -4 -16 57.89 5.70 -11 4 16 68.69 7.80 10 -4 -16 15.50 4.20 9 -4 -16 8.70 4.10 8 -4 -16 11.10 3.80 8 -4 -16 16.70 4.00 7 -4 -16 -4.10 3.40 7 -4 -16 4.10 3.50 6 -4 -16 188.48 8.60 6 -4 -16 197.68 8.30 5 -4 -16 98.39 6.40 5 -4 -16 88.89 6.70 4 -4 -16 8.70 3.50 4 -4 -16 10.90 3.40 3 -4 -16 14.40 3.60 3 -4 -16 15.30 3.60 2 -4 -16 34.70 4.00 2 -4 -16 31.60 3.80 1 -4 -16 1.40 3.40 1 -4 -16 1.60 3.50 0 -4 -16 145.09 7.80 0 -4 -16 151.48 8.00 -1 -4 -16 100.79 7.50 -1 -4 -16 122.19 7.70 10 -5 -16 105.19 8.40 9 -5 -16 18.90 4.20 9 -5 -16 18.20 4.30 8 -5 -16 6.00 3.80 8 -5 -16 12.30 3.80 7 -5 -16 42.00 4.30 7 -5 -16 39.50 4.20 6 -5 -16 78.19 6.40 6 -5 -16 80.79 6.80 5 -5 -16 38.80 3.90 5 -5 -16 36.10 4.00 4 -5 -16 29.60 3.80 4 -5 -16 35.50 3.80 3 -5 -16 54.59 4.20 3 -5 -16 56.19 4.30 2 -5 -16 -2.80 3.30 2 -5 -16 5.90 3.40 1 -5 -16 75.89 6.60 1 -5 -16 61.79 4.50 0 -5 -16 95.09 7.00 0 -5 -16 105.49 7.00 9 -6 -16 21.40 4.30 9 -6 -16 19.80 4.20 8 -6 -16 39.30 4.30 8 -6 -16 45.60 4.60 7 -6 -16 58.09 4.60 7 -6 -16 51.89 4.50 6 -6 -16 14.30 3.50 6 -6 -16 13.30 3.50 5 -6 -16 49.20 4.10 5 -6 -16 44.10 4.00 4 -6 -16 51.19 4.10 4 -6 -16 65.99 5.90 3 -6 -16 37.80 3.80 3 -6 -16 41.90 3.90 2 -6 -16 32.00 3.60 2 -6 -16 34.40 3.70 1 -6 -16 22.60 3.60 1 -6 -16 20.70 3.50 8 -7 -16 25.60 4.10 8 -7 -16 24.30 4.00 7 -7 -16 5.70 3.70 7 -7 -16 10.50 3.50 6 -7 -16 18.60 3.70 6 -7 -16 12.40 3.40 5 -7 -16 2.40 3.20 5 -7 -16 4.00 3.20 4 -7 -16 9.40 3.20 4 -7 -16 13.60 3.30 6 6 -17 7.90 5.30 -6 -6 17 10.90 6.70 5 6 -17 99.49 9.60 -5 -6 17 85.79 8.60 4 6 -17 115.29 9.80 -4 -6 17 119.49 12.70 3 6 -17 10.30 5.00 -3 -6 17 6.70 6.70 -2 -6 17 9.40 6.70 8 5 -17 26.20 5.80 -8 -5 17 29.90 7.10 7 5 -17 4.90 5.00 -7 -5 17 4.40 6.20 6 5 -17 51.89 5.90 -6 -5 17 41.20 7.40 5 5 -17 103.79 9.00 -5 -5 17 114.69 12.20 4 5 -17 5.20 4.50 -4 -5 17 3.00 6.20 3 5 -17 16.90 4.80 -3 -5 17 19.00 6.50 -2 -5 17 2.30 6.10 -1 -5 17 4.60 6.20 9 4 -17 12.70 5.20 -9 -4 17 15.00 6.80 8 4 -17 18.00 5.20 -8 -4 17 20.10 6.60 7 4 -17 12.90 4.80 -7 -4 17 7.50 6.20 6 4 -17 15.80 4.40 -6 -4 17 3.40 5.90 5 4 -17 11.40 4.50 -5 -4 17 15.30 6.10 -4 -4 17 73.19 7.70 -3 -4 17 16.80 6.20 -2 -4 17 11.10 5.90 -1 -4 17 11.80 6.10 9 3 -17 11.80 4.80 -9 -3 17 12.40 6.70 -8 -3 17 16.20 6.30 -7 -3 17 12.60 6.00 -6 -3 17 4.20 5.70 -5 -3 17 27.20 6.00 -4 -3 17 -3.50 5.30 -3 -3 17 9.40 5.50 -2 -3 17 4.70 5.40 -1 -3 17 3.40 5.50 0 -3 17 35.10 6.60 -10 -2 17 28.50 7.20 -9 -2 17 8.80 6.30 -8 -2 17 0.50 5.80 -7 -2 17 3.30 5.50 -6 -2 17 21.00 5.80 5 2 -17 114.59 8.30 -5 -2 17 105.29 9.90 4 2 -17 7.30 3.90 -4 -2 17 5.60 5.10 3 2 -17 30.30 4.70 -3 -2 17 40.50 6.10 2 2 -17 5.90 4.70 -2 -2 17 12.60 5.30 1 2 -17 4.90 4.60 -1 -2 17 -3.90 5.10 0 2 -17 22.80 5.10 0 -2 17 18.60 5.80 -10 -1 17 30.60 7.00 -9 -1 17 36.80 6.70 -8 -1 17 2.90 5.70 7 1 -17 10.70 4.60 -7 -1 17 17.10 5.90 6 1 -17 128.79 8.60 -6 -1 17 126.19 10.40 5 1 -17 62.99 5.50 -5 -1 17 57.19 6.40 4 1 -17 43.00 4.80 -4 -1 17 42.20 6.10 3 1 -17 24.50 4.40 -3 -1 17 19.40 5.30 2 1 -17 23.80 4.60 -2 -1 17 20.20 5.40 1 1 -17 34.70 4.80 -1 -1 17 38.70 6.00 0 1 -17 134.29 9.00 0 -1 17 147.49 10.80 -10 0 17 81.49 8.00 -9 0 17 13.50 6.00 8 0 -17 10.10 4.00 -8 0 17 -1.10 5.50 7 0 -17 34.20 4.70 -7 0 17 28.90 5.90 6 0 -17 15.40 4.30 -6 0 17 8.60 5.10 5 0 -17 78.49 7.50 -5 0 17 73.59 6.70 4 0 -17 39.00 4.80 -4 0 17 39.50 5.80 3 0 -17 39.50 4.60 -3 0 17 43.90 5.90 2 0 -17 3.50 4.00 1 0 -17 117.89 8.60 0 0 -17 9.30 4.50 -10 1 17 0.20 5.80 9 -1 -17 12.30 4.10 -9 1 17 7.90 5.50 8 -1 -17 26.00 4.70 -8 1 17 28.20 5.90 7 -1 -17 14.40 4.00 -7 1 17 15.70 5.50 6 -1 -17 22.70 4.20 -6 1 17 24.70 5.40 5 -1 -17 52.59 4.80 4 -1 -17 17.90 4.20 3 -1 -17 29.90 4.60 2 -1 -17 36.20 4.80 1 -1 -17 2.00 4.10 0 -1 -17 47.20 5.20 10 -2 -17 6.20 4.30 -10 2 17 9.00 6.00 9 -2 -17 -0.50 4.30 -9 2 17 -0.40 5.30 8 -2 -17 23.00 4.30 7 -2 -17 16.90 4.10 6 -2 -17 11.70 4.00 5 -2 -17 14.00 3.90 5 -2 -17 15.50 4.00 4 -2 -17 1.00 3.80 4 -2 -17 2.80 3.60 3 -2 -17 2.30 3.70 3 -2 -17 1.40 3.80 2 -2 -17 -0.90 4.00 2 -2 -17 7.20 3.80 1 -2 -17 18.10 4.40 1 -2 -17 17.50 4.10 9 -3 -17 2.50 4.00 8 -3 -17 7.20 4.10 7 -3 -17 17.80 4.10 7 -3 -17 15.00 4.10 6 -3 -17 42.60 4.60 6 -3 -17 39.00 4.60 5 -3 -17 13.30 3.70 5 -3 -17 11.50 3.90 4 -3 -17 5.40 3.90 4 -3 -17 8.50 3.80 3 -3 -17 -0.50 3.70 3 -3 -17 7.70 3.80 2 -3 -17 1.50 3.80 2 -3 -17 5.00 3.80 1 -3 -17 6.10 4.10 1 -3 -17 10.50 3.90 9 -4 -17 3.30 4.20 8 -4 -17 3.40 4.10 8 -4 -17 5.80 4.10 7 -4 -17 30.30 4.40 6 -4 -17 9.50 3.80 6 -4 -17 2.60 3.90 5 -4 -17 143.69 7.70 5 -4 -17 149.59 8.10 4 -4 -17 16.70 4.00 4 -4 -17 19.10 3.80 3 -4 -17 -0.20 3.70 3 -4 -17 5.40 3.70 2 -4 -17 25.90 4.00 2 -4 -17 28.60 4.30 8 -5 -17 39.70 4.60 8 -5 -17 39.70 4.70 7 -5 -17 -1.50 3.90 7 -5 -17 -1.00 3.80 6 -5 -17 88.29 7.40 6 -5 -17 89.79 7.00 5 -5 -17 74.99 6.70 5 -5 -17 53.59 4.60 4 -5 -17 6.00 3.60 4 -5 -17 14.50 3.90 3 -5 -17 13.80 3.80 -5 -3 18 35.70 6.60 -7 -2 18 9.80 6.00 -6 -2 18 29.80 6.40 -5 -2 18 12.30 5.80 -4 -2 18 25.10 6.10 -7 -1 18 6.20 5.80 6 1 -18 41.10 5.50 -6 -1 18 27.90 6.20 5 1 -18 107.29 8.70 -5 -1 18 109.79 10.40 4 1 -18 29.60 4.70 -4 -1 18 22.00 5.80 3 1 -18 0.20 4.40 -3 -1 18 1.00 5.30 7 0 -18 2.50 4.20 -7 0 18 0.10 5.50 6 0 -18 127.69 8.80 -6 0 18 123.59 10.70 5 0 -18 32.50 5.00 -5 0 18 27.40 5.90 4 0 -18 11.90 4.20 3 0 -18 11.60 4.30 7 -1 -18 39.80 5.30 6 -1 -18 6.40 4.40 5 -1 -18 13.50 4.60 4 -1 -18 18.00 4.50 6 -2 -18 30.70 4.90 5 -2 -18 1.10 4.20 ; _shelx_hkl_checksum 19934 data_3 _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H48 Br Fe N2 O P2, B F4, C4 H10 O' _chemical_formula_sum 'C57 H58 B Br F4 Fe N2 O2 P2' _chemical_formula_weight 1087.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 20 _space_group_name_H-M_alt 'C 2 2 21' _space_group_name_Hall 'C 2c 2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 20.4589(7) _cell_length_b 17.3014(6) _cell_length_c 14.5749(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5159.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9940 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 27.33 _exptl_crystal_description needle _exptl_crystal_colour bronze _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_F_000 2248 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.110 _exptl_absorpt_coefficient_mu 1.188 _shelx_estimated_absorpt_T_min 0.748 _shelx_estimated_absorpt_T_max 0.880 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6911 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'sealed tube with Bruker Triumph monochromator' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 45277 _diffrn_reflns_av_unetI/netI 0.0291 _diffrn_reflns_av_R_equivalents 0.0548 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.541 _diffrn_reflns_theta_max 27.514 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 5943 _reflns_number_gt 5526 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.817 _reflns_Friedel_fraction_max 0.997 _reflns_Friedel_fraction_full 1.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+9.6286P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 2337 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.021(4) _chemical_absolute_configuration 'ad' _refine_ls_number_reflns 5943 _refine_ls_number_parameters 353 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1034 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.148 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.49944(6) 0.49261(8) 0.62675(10) 0.0302(2) Uani 0.5 1 d . . P . . Fe1 Fe 0.57796(3) 0.5000 0.5000 0.01996(16) Uani 1 2 d S T P . . O1 O 0.4712(4) 0.5144(6) 0.3671(7) 0.045(3) Uani 0.5 1 d . . P . . C3 C 0.5140(5) 0.5048(6) 0.4189(8) 0.0275(17) Uani 0.5 1 d . . P . . P1 P 0.58551(4) 0.36923(5) 0.50703(8) 0.0221(2) Uani 1 1 d . . . . . N1 N 0.64734(15) 0.48789(19) 0.4000(2) 0.0233(7) Uani 1 1 d . . . . . H1B H 0.6440 0.5323 0.3574 0.028 Uiso 1 1 calc R U . . . H1C H 0.6911 0.4899 0.4289 0.028 Uiso 1 1 calc R U . . . C1 C 0.64190(19) 0.4139(2) 0.3452(3) 0.0232(8) Uani 1 1 d . . . . . H1A H 0.5978 0.4130 0.3158 0.028 Uiso 1 1 calc R U . . . C2 C 0.6453(2) 0.3463(2) 0.4130(3) 0.0225(8) Uani 1 1 d . . . . . H2A H 0.6897 0.3485 0.4415 0.027 Uiso 1 1 calc R U . . . C11 C 0.6926(2) 0.4121(2) 0.2696(3) 0.0286(9) Uani 1 1 d . . . . . C12 C 0.6749(3) 0.4296(4) 0.1818(4) 0.0505(14) Uani 1 1 d . . . . . H12A H 0.6307 0.4419 0.1681 0.061 Uiso 1 1 calc R U . . . C13 C 0.7222(4) 0.4294(5) 0.1116(4) 0.0702(19) Uani 1 1 d . . . . . H13A H 0.7092 0.4401 0.0503 0.084 Uiso 1 1 calc R U . . . C14 C 0.7852(3) 0.4144(3) 0.1294(5) 0.0593(17) Uani 1 1 d . . . . . H14A H 0.8164 0.4143 0.0811 0.071 Uiso 1 1 calc R U . . . C15 C 0.8041(3) 0.3992(4) 0.2165(5) 0.0665(19) Uani 1 1 d . . . . . H15A H 0.8489 0.3894 0.2293 0.080 Uiso 1 1 calc R U . . . C16 C 0.7586(3) 0.3978(4) 0.2879(4) 0.0506(14) Uani 1 1 d . . . . . H16A H 0.7725 0.3872 0.3488 0.061 Uiso 1 1 calc R U . . . C21 C 0.6389(2) 0.2672(2) 0.3714(3) 0.0275(8) Uani 1 1 d . . . . . C22 C 0.5975(3) 0.2514(3) 0.2974(3) 0.0388(11) Uani 1 1 d . . . . . H22A H 0.5718 0.2919 0.2722 0.047 Uiso 1 1 calc R U . . . C23 C 0.5931(3) 0.1781(3) 0.2600(4) 0.0515(14) Uani 1 1 d . . . . . H23A H 0.5644 0.1685 0.2101 0.062 Uiso 1 1 calc R U . . . C24 C 0.6305(3) 0.1192(3) 0.2953(4) 0.0567(16) Uani 1 1 d . . . . . H24A H 0.6276 0.0689 0.2695 0.068 Uiso 1 1 calc R U . . . C25 C 0.6716(3) 0.1324(3) 0.3669(4) 0.0475(13) Uani 1 1 d . . . . . H25A H 0.6975 0.0915 0.3906 0.057 Uiso 1 1 calc R U . . . C26 C 0.6758(2) 0.2058(3) 0.4057(3) 0.0355(10) Uani 1 1 d . . . . . H26A H 0.7043 0.2142 0.4563 0.043 Uiso 1 1 calc R U . . . C31 C 0.51427(18) 0.3056(2) 0.4954(4) 0.0300(8) Uani 1 1 d . . . . . C32 C 0.4540(2) 0.3337(3) 0.4713(3) 0.0376(11) Uani 1 1 d . . . . . H32A H 0.4488 0.3872 0.4584 0.045 Uiso 1 1 calc R U . . . C33 C 0.3997(3) 0.2842(3) 0.4654(4) 0.0477(13) Uani 1 1 d . . . . . H33A H 0.3584 0.3042 0.4475 0.057 Uiso 1 1 calc R U . . . C34 C 0.4061(3) 0.2077(3) 0.4851(5) 0.0547(15) Uani 1 1 d . . . . . H34A H 0.3693 0.1743 0.4814 0.066 Uiso 1 1 calc R U . . . C35 C 0.4651(3) 0.1796(3) 0.5101(6) 0.0602(16) Uani 1 1 d . . . . . H35A H 0.4693 0.1264 0.5249 0.072 Uiso 1 1 calc R U . . . C36 C 0.5200(2) 0.2275(3) 0.5145(4) 0.0465(13) Uani 1 1 d . . . . . H36A H 0.5613 0.2064 0.5306 0.056 Uiso 1 1 calc R U . . . C41 C 0.6220(2) 0.3340(2) 0.6132(3) 0.0247(8) Uani 1 1 d . . . . . C42 C 0.6887(2) 0.3216(3) 0.6257(3) 0.0344(10) Uani 1 1 d . . . . . H42A H 0.7177 0.3257 0.5750 0.041 Uiso 1 1 calc R U . . . C43 C 0.7130(3) 0.3031(3) 0.7118(3) 0.0450(13) Uani 1 1 d . . . . . H43A H 0.7587 0.2953 0.7197 0.054 Uiso 1 1 calc R U . . . C44 C 0.6719(3) 0.2960(4) 0.7855(4) 0.0490(14) Uani 1 1 d . . . . . H44A H 0.6887 0.2816 0.8439 0.059 Uiso 1 1 calc R U . . . C45 C 0.6065(3) 0.3096(4) 0.7745(4) 0.0543(15) Uani 1 1 d . . . . . H45A H 0.5782 0.3069 0.8261 0.065 Uiso 1 1 calc R U . . . C46 C 0.5815(2) 0.3273(4) 0.6894(4) 0.0474(13) Uani 1 1 d . . . . . H46A H 0.5358 0.3350 0.6827 0.057 Uiso 1 1 calc R U . . . F1 F 0.77926(17) 0.5621(2) 0.4889(3) 0.0763(11) Uani 1 1 d . . . . . F2 F 0.85916(18) 0.5109(3) 0.5748(3) 0.0910(14) Uani 1 1 d . . . . . B1 B 0.8207(3) 0.5000 0.5000 0.0463(18) Uani 1 2 d S T P . . O1S O 0.9587(5) 0.4509(8) 0.1384(8) 0.094(4) Uani 0.5 1 d . . P A -1 C1S C 0.9943(16) 0.3860(13) 0.2785(14) 0.113(6) Uani 0.5 1 d . U P A -1 H1SA H 1.0254 0.3874 0.3297 0.170 Uiso 0.5 1 calc R U P A -1 H1SB H 1.0012 0.3388 0.2426 0.170 Uiso 0.5 1 calc R U P A -1 H1SC H 0.9496 0.3866 0.3025 0.170 Uiso 0.5 1 calc R U P A -1 C2S C 1.0051(10) 0.4573(11) 0.2167(11) 0.087(5) Uani 0.5 1 d . U P A -1 H2SA H 0.9968 0.5053 0.2516 0.105 Uiso 0.5 1 calc R U P A -1 H2SB H 1.0507 0.4584 0.1940 0.105 Uiso 0.5 1 calc R U P A -1 C3S C 0.9767(8) 0.5099(12) 0.0790(10) 0.082(4) Uani 0.5 1 d . U P A -1 H3SA H 1.0236 0.5062 0.0631 0.099 Uiso 0.5 1 calc R U P A -1 H3SB H 0.9682 0.5611 0.1069 0.099 Uiso 0.5 1 calc R U P A -1 C4S C 0.9318(7) 0.497(3) -0.010(3) 0.090(6) Uani 0.5 1 d . U P A -1 H4SA H 0.9407 0.5379 -0.0549 0.134 Uiso 0.5 1 calc R U P A -1 H4SB H 0.8856 0.4988 0.0078 0.134 Uiso 0.5 1 calc R U P A -1 H4SC H 0.9416 0.4466 -0.0372 0.134 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0262(5) 0.0370(5) 0.0273(5) 0.0012(5) 0.0079(5) -0.0016(6) Fe1 0.0167(3) 0.0234(3) 0.0197(3) -0.0001(3) 0.000 0.000 O1 0.028(4) 0.051(6) 0.054(5) 0.004(4) -0.023(4) -0.001(5) C3 0.029(4) 0.029(4) 0.025(5) 0.004(5) -0.002(4) -0.005(4) P1 0.0213(4) 0.0239(4) 0.0212(5) 0.0012(4) 0.0009(5) -0.0026(3) N1 0.0240(14) 0.0226(17) 0.0233(15) -0.0026(13) 0.0044(11) 0.0000(13) C1 0.0227(18) 0.0225(18) 0.0244(19) -0.0013(15) 0.0031(15) -0.0038(14) C2 0.0223(18) 0.0226(18) 0.023(2) -0.0004(15) 0.0018(15) -0.0035(15) C11 0.034(2) 0.0213(17) 0.030(2) -0.0062(15) 0.0120(17) -0.0040(15) C12 0.047(3) 0.071(4) 0.034(3) 0.011(3) 0.006(2) -0.006(3) C13 0.086(5) 0.088(5) 0.036(3) 0.007(3) 0.022(3) -0.013(4) C14 0.075(4) 0.048(3) 0.055(4) -0.011(3) 0.041(3) -0.023(3) C15 0.049(3) 0.066(4) 0.084(5) -0.010(4) 0.040(3) 0.000(3) C16 0.040(3) 0.059(3) 0.052(3) 0.008(3) 0.020(2) 0.008(2) C21 0.034(2) 0.0235(18) 0.025(2) -0.0009(16) 0.0050(17) -0.0042(16) C22 0.047(3) 0.032(2) 0.037(3) 0.0048(19) -0.008(2) -0.010(2) C23 0.069(4) 0.043(3) 0.043(3) -0.010(2) -0.002(3) -0.021(3) C24 0.084(4) 0.033(3) 0.054(3) -0.009(2) 0.015(3) -0.012(3) C25 0.066(3) 0.028(2) 0.048(3) -0.001(2) 0.011(3) 0.008(2) C26 0.044(3) 0.030(2) 0.033(2) 0.0005(18) 0.006(2) 0.0052(19) C31 0.0315(17) 0.0314(19) 0.0270(19) -0.0035(19) 0.006(2) -0.0117(14) C32 0.032(2) 0.043(3) 0.037(3) 0.003(2) -0.0028(18) -0.011(2) C33 0.039(3) 0.053(3) 0.051(3) -0.002(2) -0.005(2) -0.019(2) C34 0.050(3) 0.053(3) 0.061(4) -0.005(3) -0.001(3) -0.030(2) C35 0.067(3) 0.036(3) 0.078(5) -0.004(3) 0.012(4) -0.022(2) C36 0.040(2) 0.037(2) 0.063(4) 0.000(2) 0.007(3) -0.0084(19) C41 0.026(2) 0.0227(18) 0.026(2) 0.0030(15) -0.0007(16) -0.0022(15) C42 0.029(2) 0.045(3) 0.029(2) -0.003(2) 0.0006(18) 0.0030(19) C43 0.034(2) 0.066(4) 0.035(3) 0.005(2) -0.005(2) 0.009(2) C44 0.044(3) 0.071(4) 0.032(3) 0.015(3) -0.006(2) 0.005(3) C45 0.040(3) 0.093(5) 0.030(3) 0.016(3) 0.003(2) 0.004(3) C46 0.029(2) 0.078(4) 0.035(3) 0.021(3) 0.006(2) 0.008(3) F1 0.065(2) 0.063(2) 0.101(3) 0.008(3) 0.004(3) 0.0315(18) F2 0.0520(19) 0.105(3) 0.116(3) -0.024(3) -0.035(2) 0.003(3) B1 0.024(3) 0.038(4) 0.076(5) -0.006(5) 0.000 0.000 O1S 0.069(7) 0.132(11) 0.080(7) 0.007(7) 0.013(6) 0.027(7) C1S 0.120(11) 0.124(12) 0.095(12) 0.015(9) 0.011(12) 0.000(11) C2S 0.062(8) 0.116(11) 0.084(10) -0.001(7) -0.007(9) 0.001(8) C3S 0.078(8) 0.099(10) 0.070(8) -0.003(9) 0.007(7) 0.022(9) C4S 0.083(7) 0.109(10) 0.077(14) 0.007(10) 0.014(10) 0.040(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 O1 0.598(8) 3_566 ? Br1 C3 0.731(11) 3_566 ? Br1 Fe1 2.4514(16) . ? Fe1 C3 1.764(12) 3_566 ? Fe1 C3 1.764(12) . ? Fe1 N1 2.045(3) . ? Fe1 N1 2.045(3) 3_566 ? Fe1 P1 2.2701(9) . ? Fe1 P1 2.2702(9) 3_566 ? Fe1 Br1 2.4514(16) 3_566 ? O1 Br1 0.598(8) 3_566 ? O1 C3 1.169(12) . ? C3 Br1 0.731(11) 3_566 ? P1 C41 1.823(4) . ? P1 C31 1.834(4) . ? P1 C2 1.879(4) . ? N1 C1 1.513(5) . ? N1 H1B 0.9900 . ? N1 H1C 0.9900 . ? C1 C11 1.514(5) . ? C1 C2 1.531(5) . ? C1 H1A 1.0000 . ? C2 C21 1.503(5) . ? C2 H2A 1.0000 . ? C11 C12 1.364(7) . ? C11 C16 1.398(7) . ? C12 C13 1.409(8) . ? C12 H12A 0.9500 . ? C13 C14 1.339(11) . ? C13 H13A 0.9500 . ? C14 C15 1.353(10) . ? C14 H14A 0.9500 . ? C15 C16 1.396(7) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C21 C26 1.396(6) . ? C21 C22 1.399(6) . ? C22 C23 1.383(7) . ? C22 H22A 0.9500 . ? C23 C24 1.374(9) . ? C23 H23A 0.9500 . ? C24 C25 1.360(9) . ? C24 H24A 0.9500 . ? C25 C26 1.393(7) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C31 C32 1.372(6) . ? C31 C36 1.386(6) . ? C32 C33 1.404(6) . ? C32 H32A 0.9500 . ? C33 C34 1.360(8) . ? C33 H33A 0.9500 . ? C34 C35 1.352(9) . ? C34 H34A 0.9500 . ? C35 C36 1.396(7) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C41 C46 1.392(6) . ? C41 C42 1.393(6) . ? C42 C43 1.387(7) . ? C42 H42A 0.9500 . ? C43 C44 1.371(7) . ? C43 H43A 0.9500 . ? C44 C45 1.367(8) . ? C44 H44A 0.9500 . ? C45 C46 1.376(7) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? F1 B1 1.378(5) . ? F2 B1 1.358(5) . ? B1 F2 1.358(5) 3_566 ? B1 F1 1.378(5) 3_566 ? O1S C3S 1.39(2) . ? O1S C2S 1.49(2) . ? C1S C2S 1.54(2) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S C4S 1.61(4) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Br1 C3 123.0(14) 3_566 3_566 ? O1 Br1 Fe1 139.3(10) 3_566 . ? C3 Br1 Fe1 16.8(7) 3_566 . ? C3 Fe1 C3 84.4(6) 3_566 . ? C3 Fe1 N1 170.7(3) 3_566 . ? C3 Fe1 N1 92.4(3) . . ? C3 Fe1 N1 92.4(3) 3_566 3_566 ? C3 Fe1 N1 170.7(4) . 3_566 ? N1 Fe1 N1 92.10(18) . 3_566 ? C3 Fe1 P1 88.5(3) 3_566 . ? C3 Fe1 P1 97.3(3) . . ? N1 Fe1 P1 83.27(10) . . ? N1 Fe1 P1 91.30(10) 3_566 . ? C3 Fe1 P1 97.3(3) 3_566 3_566 ? C3 Fe1 P1 88.5(3) . 3_566 ? N1 Fe1 P1 91.30(10) . 3_566 ? N1 Fe1 P1 83.27(10) 3_566 3_566 ? P1 Fe1 P1 172.20(5) . 3_566 ? C3 Fe1 Br1 91.2(3) 3_566 3_566 ? C3 Fe1 Br1 6.9(3) . 3_566 ? N1 Fe1 Br1 85.59(9) . 3_566 ? N1 Fe1 Br1 170.56(10) 3_566 3_566 ? P1 Fe1 Br1 97.50(4) . 3_566 ? P1 Fe1 Br1 87.63(4) 3_566 3_566 ? C3 Fe1 Br1 6.9(3) 3_566 . ? C3 Fe1 Br1 91.2(3) . . ? N1 Fe1 Br1 170.56(10) . . ? N1 Fe1 Br1 85.59(9) 3_566 . ? P1 Fe1 Br1 87.63(4) . . ? P1 Fe1 Br1 97.50(4) 3_566 . ? Br1 Fe1 Br1 98.12(6) 3_566 . ? Br1 O1 C3 31.6(8) 3_566 . ? Br1 C3 O1 25.4(7) 3_566 . ? Br1 C3 Fe1 156.3(9) 3_566 . ? O1 C3 Fe1 174.4(11) . . ? C41 P1 C31 101.7(2) . . ? C41 P1 C2 106.4(2) . . ? C31 P1 C2 108.9(2) . . ? C41 P1 Fe1 113.55(14) . . ? C31 P1 Fe1 122.66(14) . . ? C2 P1 Fe1 102.79(13) . . ? C1 N1 Fe1 114.3(2) . . ? C1 N1 H1B 108.7 . . ? Fe1 N1 H1B 108.7 . . ? C1 N1 H1C 108.7 . . ? Fe1 N1 H1C 108.7 . . ? H1B N1 H1C 107.6 . . ? N1 C1 C11 110.6(3) . . ? N1 C1 C2 107.6(3) . . ? C11 C1 C2 115.0(3) . . ? N1 C1 H1A 107.8 . . ? C11 C1 H1A 107.8 . . ? C2 C1 H1A 107.8 . . ? C21 C2 C1 115.5(3) . . ? C21 C2 P1 115.4(3) . . ? C1 C2 P1 106.3(3) . . ? C21 C2 H2A 106.3 . . ? C1 C2 H2A 106.3 . . ? P1 C2 H2A 106.3 . . ? C12 C11 C16 118.3(4) . . ? C12 C11 C1 119.8(4) . . ? C16 C11 C1 121.8(4) . . ? C11 C12 C13 119.9(6) . . ? C11 C12 H12A 120.1 . . ? C13 C12 H12A 120.1 . . ? C14 C13 C12 121.4(6) . . ? C14 C13 H13A 119.3 . . ? C12 C13 H13A 119.3 . . ? C13 C14 C15 119.7(5) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C14 C15 C16 120.8(6) . . ? C14 C15 H15A 119.6 . . ? C16 C15 H15A 119.6 . . ? C15 C16 C11 119.9(6) . . ? C15 C16 H16A 120.0 . . ? C11 C16 H16A 120.0 . . ? C26 C21 C22 117.0(4) . . ? C26 C21 C2 120.1(4) . . ? C22 C21 C2 122.9(4) . . ? C23 C22 C21 121.5(5) . . ? C23 C22 H22A 119.2 . . ? C21 C22 H22A 119.2 . . ? C24 C23 C22 119.8(5) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C25 C24 C23 120.4(5) . . ? C25 C24 H24A 119.8 . . ? C23 C24 H24A 119.8 . . ? C24 C25 C26 120.3(5) . . ? C24 C25 H25A 119.9 . . ? C26 C25 H25A 119.9 . . ? C25 C26 C21 121.0(5) . . ? C25 C26 H26A 119.5 . . ? C21 C26 H26A 119.5 . . ? C32 C31 C36 118.2(4) . . ? C32 C31 P1 121.8(3) . . ? C36 C31 P1 120.0(3) . . ? C31 C32 C33 120.8(5) . . ? C31 C32 H32A 119.6 . . ? C33 C32 H32A 119.6 . . ? C34 C33 C32 120.3(5) . . ? C34 C33 H33A 119.9 . . ? C32 C33 H33A 119.9 . . ? C35 C34 C33 119.5(5) . . ? C35 C34 H34A 120.3 . . ? C33 C34 H34A 120.3 . . ? C34 C35 C36 121.2(5) . . ? C34 C35 H35A 119.4 . . ? C36 C35 H35A 119.4 . . ? C31 C36 C35 120.1(5) . . ? C31 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C46 C41 C42 117.8(4) . . ? C46 C41 P1 117.5(3) . . ? C42 C41 P1 124.3(3) . . ? C43 C42 C41 120.3(4) . . ? C43 C42 H42A 119.8 . . ? C41 C42 H42A 119.8 . . ? C44 C43 C42 120.6(5) . . ? C44 C43 H43A 119.7 . . ? C42 C43 H43A 119.7 . . ? C45 C44 C43 119.6(5) . . ? C45 C44 H44A 120.2 . . ? C43 C44 H44A 120.2 . . ? C44 C45 C46 120.5(5) . . ? C44 C45 H45A 119.7 . . ? C46 C45 H45A 119.7 . . ? C45 C46 C41 121.1(5) . . ? C45 C46 H46A 119.4 . . ? C41 C46 H46A 119.4 . . ? F2 B1 F2 109.2(6) 3_566 . ? F2 B1 F1 110.1(3) 3_566 3_566 ? F2 B1 F1 111.7(3) . 3_566 ? F2 B1 F1 111.7(3) 3_566 . ? F2 B1 F1 110.1(3) . . ? F1 B1 F1 104.0(5) 3_566 . ? C3S O1S C2S 104.8(14) . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? H1SA C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? O1S C2S C1S 107.3(17) . . ? O1S C2S H2SA 110.3 . . ? C1S C2S H2SA 110.2 . . ? O1S C2S H2SB 110.2 . . ? C1S C2S H2SB 110.2 . . ? H2SA C2S H2SB 108.5 . . ? O1S C3S C4S 104(2) . . ? O1S C3S H3SA 110.9 . . ? C4S C3S H3SA 110.9 . . ? O1S C3S H3SB 110.9 . . ? C4S C3S H3SB 110.9 . . ? H3SA C3S H3SB 108.9 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? H4SA C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Fe1 C3 Br1 -180(100) 3_566 . . 3_566 ? N1 Fe1 C3 Br1 -8(3) . . . 3_566 ? P1 Fe1 C3 Br1 -92(3) . . . 3_566 ? P1 Fe1 C3 Br1 83(3) 3_566 . . 3_566 ? Br1 Fe1 C3 Br1 -180(100) . . . 3_566 ? Fe1 N1 C1 C11 176.8(3) . . . . ? Fe1 N1 C1 C2 -56.9(3) . . . . ? N1 C1 C2 C21 178.4(3) . . . . ? C11 C1 C2 C21 -57.9(5) . . . . ? N1 C1 C2 P1 49.1(3) . . . . ? C11 C1 C2 P1 172.7(3) . . . . ? C41 P1 C2 C21 86.9(4) . . . . ? C31 P1 C2 C21 -22.1(4) . . . . ? Fe1 P1 C2 C21 -153.6(3) . . . . ? C41 P1 C2 C1 -143.7(2) . . . . ? C31 P1 C2 C1 107.4(3) . . . . ? Fe1 P1 C2 C1 -24.1(3) . . . . ? N1 C1 C11 C12 -100.8(5) . . . . ? C2 C1 C11 C12 137.2(5) . . . . ? N1 C1 C11 C16 74.9(5) . . . . ? C2 C1 C11 C16 -47.2(6) . . . . ? C16 C11 C12 C13 3.0(9) . . . . ? C1 C11 C12 C13 178.8(5) . . . . ? C11 C12 C13 C14 -1.9(11) . . . . ? C12 C13 C14 C15 -0.2(11) . . . . ? C13 C14 C15 C16 1.0(10) . . . . ? C14 C15 C16 C11 0.1(10) . . . . ? C12 C11 C16 C15 -2.1(8) . . . . ? C1 C11 C16 C15 -177.9(5) . . . . ? C1 C2 C21 C26 142.6(4) . . . . ? P1 C2 C21 C26 -92.7(5) . . . . ? C1 C2 C21 C22 -36.5(6) . . . . ? P1 C2 C21 C22 88.3(5) . . . . ? C26 C21 C22 C23 0.3(7) . . . . ? C2 C21 C22 C23 179.4(5) . . . . ? C21 C22 C23 C24 -0.6(9) . . . . ? C22 C23 C24 C25 0.2(9) . . . . ? C23 C24 C25 C26 0.5(9) . . . . ? C24 C25 C26 C21 -0.8(8) . . . . ? C22 C21 C26 C25 0.5(7) . . . . ? C2 C21 C26 C25 -178.7(4) . . . . ? C41 P1 C31 C32 135.9(4) . . . . ? C2 P1 C31 C32 -112.1(4) . . . . ? Fe1 P1 C31 C32 7.7(5) . . . . ? C41 P1 C31 C36 -41.7(5) . . . . ? C2 P1 C31 C36 70.3(5) . . . . ? Fe1 P1 C31 C36 -169.9(4) . . . . ? C36 C31 C32 C33 -0.5(8) . . . . ? P1 C31 C32 C33 -178.2(4) . . . . ? C31 C32 C33 C34 1.1(8) . . . . ? C32 C33 C34 C35 -0.3(10) . . . . ? C33 C34 C35 C36 -1.1(12) . . . . ? C32 C31 C36 C35 -0.8(9) . . . . ? P1 C31 C36 C35 176.8(5) . . . . ? C34 C35 C36 C31 1.7(11) . . . . ? C31 P1 C41 C46 -51.2(4) . . . . ? C2 P1 C41 C46 -165.1(4) . . . . ? Fe1 P1 C41 C46 82.5(4) . . . . ? C31 P1 C41 C42 136.1(4) . . . . ? C2 P1 C41 C42 22.2(4) . . . . ? Fe1 P1 C41 C42 -90.1(4) . . . . ? C46 C41 C42 C43 0.0(7) . . . . ? P1 C41 C42 C43 172.6(4) . . . . ? C41 C42 C43 C44 0.7(9) . . . . ? C42 C43 C44 C45 -2.1(10) . . . . ? C43 C44 C45 C46 2.7(11) . . . . ? C44 C45 C46 C41 -2.0(10) . . . . ? C42 C41 C46 C45 0.6(8) . . . . ? P1 C41 C46 C45 -172.5(5) . . . . ? C3S O1S C2S C1S -171.9(14) . . . . ? C2S O1S C3S C4S 174.0(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1C F1 0.99 2.36 3.257(5) 150.0 . N1 H1C F1 0.99 2.34 3.264(5) 154.2 3_566 _refine_diff_density_max 0.630 _refine_diff_density_min -0.637 _refine_diff_density_rms 0.066 _shelxl_version_number 2013-4 _shelx_res_file ; TITL 3 P 21 R = New: C2221 CELL 0.71073 20.4589 17.3014 14.5749 90.000 90.000 90.000 ZERR 4 0.0007 0.0006 0.0006 0.000 0.000 0.000 LATT -7 SYMM - X , - Y , 0.50000 + Z SYMM X , - Y , - Z SYMM - X , Y , 0.50000 - Z SFAC C H B Br F Fe N O P UNIT 228 232 4 4 16 4 8 8 8 L.S. 5 FMAP 2 TEMP -126 PLAN 20 ACTA SIZE 0.11 0.20 0.26 BOND $H SIMU 0.005 C1S C2S C3S C4S CONF HTAB HTAB N1 F1 EQIV $1 x, -y+1, -z+1 HTAB N1 F1_$1 HTAB C1 Br1_$1 HTAB C2 F1_$1 HTAB C32 Br1_$1 HTAB C32 O1 HTAB C42 F1_$1 HTAB C46 Br1 WGHT 0.034000 9.628601 FVAR 0.07683 BR1 4 0.499443 0.492610 0.626751 10.50000 0.02620 0.03696 = 0.02734 0.00124 0.00786 -0.00158 FE1 6 0.577958 0.500000 0.500000 10.50000 0.01672 0.02344 = 0.01971 -0.00011 0.00000 0.00000 O1 8 0.471180 0.514370 0.367070 10.50000 0.02840 0.05146 = 0.05444 0.00386 -0.02297 -0.00146 C3 1 0.514045 0.504810 0.418917 10.50000 0.02859 0.02941 = 0.02465 0.00407 -0.00194 -0.00531 P1 9 0.585506 0.369227 0.507030 11.00000 0.02125 0.02386 = 0.02118 0.00121 0.00094 -0.00255 N1 7 0.647345 0.487888 0.399988 11.00000 0.02400 0.02257 = 0.02325 -0.00259 0.00442 0.00002 AFIX 23 H1B 2 0.644033 0.532264 0.357357 11.00000 -1.20000 H1C 2 0.691092 0.489858 0.428924 11.00000 -1.20000 AFIX 0 C1 1 0.641905 0.413866 0.345231 11.00000 0.02275 0.02250 = 0.02439 -0.00132 0.00313 -0.00383 AFIX 13 H1A 2 0.597763 0.412962 0.315785 11.00000 -1.20000 AFIX 0 C2 1 0.645316 0.346343 0.412995 11.00000 0.02228 0.02256 = 0.02269 -0.00044 0.00176 -0.00352 AFIX 13 H2A 2 0.689739 0.348500 0.441500 11.00000 -1.20000 AFIX 0 C11 1 0.692611 0.412061 0.269607 11.00000 0.03411 0.02134 = 0.03037 -0.00624 0.01200 -0.00398 C12 1 0.674892 0.429574 0.181828 11.00000 0.04682 0.07100 = 0.03355 0.01062 0.00562 -0.00584 AFIX 43 H12A 2 0.630715 0.441883 0.168060 11.00000 -1.20000 AFIX 0 C13 1 0.722223 0.429380 0.111585 11.00000 0.08646 0.08841 = 0.03582 0.00714 0.02171 -0.01330 AFIX 43 H13A 2 0.709212 0.440126 0.050329 11.00000 -1.20000 AFIX 0 C14 1 0.785168 0.414358 0.129413 11.00000 0.07493 0.04754 = 0.05529 -0.01069 0.04083 -0.02257 AFIX 43 H14A 2 0.816373 0.414334 0.081146 11.00000 -1.20000 AFIX 0 C15 1 0.804085 0.399213 0.216535 11.00000 0.04896 0.06625 = 0.08431 -0.01036 0.03958 -0.00039 AFIX 43 H15A 2 0.848859 0.389404 0.229293 11.00000 -1.20000 AFIX 0 C16 1 0.758589 0.397833 0.287890 11.00000 0.04039 0.05895 = 0.05244 0.00819 0.01966 0.00796 AFIX 43 H16A 2 0.772455 0.387234 0.348811 11.00000 -1.20000 AFIX 0 C21 1 0.638898 0.267221 0.371429 11.00000 0.03393 0.02348 = 0.02501 -0.00088 0.00500 -0.00416 C22 1 0.597515 0.251373 0.297370 11.00000 0.04716 0.03180 = 0.03736 0.00482 -0.00754 -0.01043 AFIX 43 H22A 2 0.571830 0.291895 0.272177 11.00000 -1.20000 AFIX 0 C23 1 0.593125 0.178114 0.259991 11.00000 0.06885 0.04286 = 0.04265 -0.01028 -0.00172 -0.02098 AFIX 43 H23A 2 0.564378 0.168546 0.210079 11.00000 -1.20000 AFIX 0 C24 1 0.630476 0.119201 0.295271 11.00000 0.08387 0.03253 = 0.05379 -0.00923 0.01494 -0.01189 AFIX 43 H24A 2 0.627588 0.068898 0.269455 11.00000 -1.20000 AFIX 0 C25 1 0.671556 0.132437 0.366911 11.00000 0.06636 0.02790 = 0.04834 -0.00114 0.01114 0.00750 AFIX 43 H25A 2 0.697458 0.091459 0.390582 11.00000 -1.20000 AFIX 0 C26 1 0.675814 0.205833 0.405734 11.00000 0.04396 0.02950 = 0.03310 0.00055 0.00598 0.00521 AFIX 43 H26A 2 0.704253 0.214231 0.456287 11.00000 -1.20000 AFIX 0 C31 1 0.514270 0.305639 0.495395 11.00000 0.03153 0.03139 = 0.02700 -0.00352 0.00591 -0.01170 C32 1 0.453953 0.333666 0.471266 11.00000 0.03234 0.04332 = 0.03723 0.00262 -0.00277 -0.01084 AFIX 43 H32A 2 0.448823 0.387153 0.458408 11.00000 -1.20000 AFIX 0 C33 1 0.399704 0.284196 0.465355 11.00000 0.03923 0.05299 = 0.05080 -0.00151 -0.00451 -0.01880 AFIX 43 H33A 2 0.358381 0.304221 0.447497 11.00000 -1.20000 AFIX 0 C34 1 0.406071 0.207729 0.485092 11.00000 0.05016 0.05268 = 0.06115 -0.00515 -0.00112 -0.02978 AFIX 43 H34A 2 0.369316 0.174323 0.481351 11.00000 -1.20000 AFIX 0 C35 1 0.465106 0.179628 0.510074 11.00000 0.06673 0.03561 = 0.07826 -0.00408 0.01192 -0.02197 AFIX 43 H35A 2 0.469334 0.126391 0.524892 11.00000 -1.20000 AFIX 0 C36 1 0.519963 0.227470 0.514476 11.00000 0.03979 0.03699 = 0.06265 -0.00044 0.00672 -0.00837 AFIX 43 H36A 2 0.561276 0.206393 0.530585 11.00000 -1.20000 AFIX 0 C41 1 0.622021 0.333993 0.613172 11.00000 0.02595 0.02273 = 0.02555 0.00300 -0.00071 -0.00222 C42 1 0.688722 0.321554 0.625675 11.00000 0.02926 0.04507 = 0.02874 -0.00324 0.00064 0.00305 AFIX 43 H42A 2 0.717689 0.325737 0.574974 11.00000 -1.20000 AFIX 0 C43 1 0.713048 0.303089 0.711789 11.00000 0.03367 0.06647 = 0.03494 0.00472 -0.00483 0.00903 AFIX 43 H43A 2 0.758665 0.295308 0.719725 11.00000 -1.20000 AFIX 0 C44 1 0.671890 0.295964 0.785540 11.00000 0.04411 0.07088 = 0.03202 0.01458 -0.00593 0.00523 AFIX 43 H44A 2 0.688671 0.281647 0.843890 11.00000 -1.20000 AFIX 0 C45 1 0.606524 0.309604 0.774547 11.00000 0.03973 0.09310 = 0.02996 0.01631 0.00303 0.00420 AFIX 43 H45A 2 0.578168 0.306872 0.826061 11.00000 -1.20000 AFIX 0 C46 1 0.581488 0.327259 0.689446 11.00000 0.02931 0.07774 = 0.03524 0.02097 0.00649 0.00813 AFIX 43 H46A 2 0.535771 0.334979 0.682650 11.00000 -1.20000 AFIX 0 F1 5 0.779263 0.562053 0.488859 11.00000 0.06450 0.06322 = 0.10119 0.00804 0.00383 0.03152 F2 5 0.859164 0.510896 0.574838 11.00000 0.05199 0.10459 = 0.11634 -0.02386 -0.03474 0.00287 B1 3 0.820735 0.500000 0.500000 10.50000 0.02449 0.03802 = 0.07648 -0.00592 0.00000 0.00000 PART -1 O1S 8 0.958714 0.450941 0.138393 10.50000 0.06867 0.13207 = 0.08050 0.00667 0.01254 0.02698 C1S 1 0.994349 0.386018 0.278535 10.50000 0.12018 0.12440 = 0.09521 0.01468 0.01116 0.00035 AFIX 33 H1SA 2 1.025367 0.387370 0.329748 10.50000 -1.50000 H1SB 2 1.001243 0.338822 0.242638 10.50000 -1.50000 H1SC 2 0.949596 0.386605 0.302495 10.50000 -1.50000 AFIX 0 C2S 1 1.005124 0.457279 0.216692 10.50000 0.06211 0.11557 = 0.08441 -0.00131 -0.00739 0.00062 AFIX 23 H2SA 2 0.996772 0.505347 0.251628 10.50000 -1.20000 H2SB 2 1.050717 0.458437 0.193977 10.50000 -1.20000 AFIX 0 C3S 1 0.976683 0.509941 0.079043 10.50000 0.07774 0.09905 = 0.06957 -0.00266 0.00687 0.02190 AFIX 23 H3SA 2 1.023610 0.506243 0.063065 10.50000 -1.20000 H3SB 2 0.968224 0.561147 0.106936 10.50000 -1.20000 AFIX 0 C4S 1 0.931760 0.497060 -0.009990 10.50000 0.08335 0.10864 = 0.07699 0.00718 0.01402 0.03950 AFIX 33 H4SA 2 0.940662 0.537883 -0.054896 10.50000 -1.50000 H4SB 2 0.885593 0.498838 0.007813 10.50000 -1.50000 H4SC 2 0.941607 0.446599 -0.037226 10.50000 -1.50000 AFIX 0 HKLF 4 1 1.0000 0.0000 -1.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 REM 3 P 21 R = New: C2221 REM R1 = 0.0420 for 5526 Fo > 4sig(Fo) and 0.0460 for all 5943 data REM 353 parameters refined using 12 restraints END WGHT 0.0339 9.6525 REM Instructions for potential hydrogen bonds HTAB N1 F1 HTAB N1 F1_$1 HTAB C1 Br1_$1 HTAB C2 F1_$1 HTAB C32 Br1_$1 HTAB C32 O1 HTAB C42 F1_$1 HTAB C46 Br1 REM Highest difference peak 0.630, deepest hole -0.637, 1-sigma level 0.066 Q1 1 0.4237 0.5000 0.5000 10.50000 0.05 0.63 Q2 1 0.5509 0.3310 0.5029 11.00000 0.05 0.42 Q3 1 1.0007 0.5043 0.1706 11.00000 0.05 0.40 Q4 1 1.0604 0.3943 0.3651 11.00000 0.05 0.37 Q5 1 0.6142 0.3544 0.5588 11.00000 0.05 0.35 Q6 1 0.7347 0.3674 0.2590 11.00000 0.05 0.35 Q7 1 0.4089 0.3722 0.4895 11.00000 0.05 0.33 Q8 1 0.5497 0.5385 0.4968 11.00000 0.05 0.30 Q9 1 0.5299 0.4699 0.6599 11.00000 0.05 0.28 Q10 1 0.6111 0.4994 0.2569 11.00000 0.05 0.27 Q11 1 0.5733 0.5423 0.4586 11.00000 0.05 0.26 Q12 1 0.5011 0.3710 0.3842 11.00000 0.05 0.26 Q13 1 0.6523 0.3390 0.9117 11.00000 0.05 0.25 Q14 1 0.6130 0.3439 0.4544 11.00000 0.05 0.25 Q15 1 0.5759 0.4331 0.5185 11.00000 0.05 0.25 Q16 1 0.8065 0.5741 0.5390 11.00000 0.05 0.24 Q17 1 0.6515 0.3649 0.6230 11.00000 0.05 0.24 Q18 1 0.5988 0.2404 0.7919 11.00000 0.05 0.24 Q19 1 0.5737 0.5392 0.5449 11.00000 0.05 0.24 Q20 1 0.6320 0.2994 0.4004 11.00000 0.05 0.23 ; _shelx_res_checksum 80255 _shelx_hkl_file ; -1 0 0 505.98 18.03 -1 0 0 506.89 17.75 1 0 0 497.76 18.03 1 0 0 492.78 18.02 1 0 0 504.78 18.02 2 0 0 10.34 0.42 -2 0 0 10.07 0.44 2 0 0 10.50 0.43 -3 0 0 279.72 10.23 3 0 0 290.95 10.23 -3 0 0 283.57 10.08 3 0 0 285.13 10.23 4 0 0 34.99 1.35 4 0 0 35.57 1.37 -4 0 0 35.50 1.36 -4 0 0 36.20 1.35 -5 0 0 136.95 4.98 5 0 0 138.38 4.98 -5 0 0 135.16 4.92 6 0 0 22.61 0.95 -6 0 0 23.02 0.96 -6 0 0 23.04 0.99 -7 0 0 36.82 1.48 -7 0 0 35.48 1.44 7 0 0 36.07 1.44 -8 0 0 30.85 1.32 -8 0 0 31.21 1.26 8 0 0 28.23 1.25 9 0 0 22.71 1.06 -9 0 0 23.45 1.06 -9 0 0 23.51 1.13 -10 0 0 30.28 1.40 -10 0 0 31.89 1.34 10 0 0 29.28 1.33 -11 0 0 12.23 0.94 -11 0 0 12.38 0.81 11 0 0 12.39 0.82 12 0 0 -0.25 0.48 12 0 0 -0.30 0.37 12 0 0 0.84 0.44 -12 0 0 -0.05 0.48 -12 0 0 0.81 0.40 13 0 0 22.20 1.20 13 0 0 20.03 1.29 13 0 0 22.04 1.22 -13 0 0 20.21 1.30 -13 0 0 22.06 1.19 -14 0 0 25.47 1.51 14 0 0 25.44 1.47 14 0 0 27.40 1.41 -14 0 0 25.55 1.40 14 0 0 27.90 1.45 15 0 0 3.03 0.72 -15 0 0 3.83 0.75 -15 0 0 3.97 0.64 15 0 0 3.79 0.63 15 0 0 4.25 0.70 16 0 0 0.44 0.69 16 0 0 0.19 0.57 -16 0 0 0.26 0.72 -16 0 0 -0.61 0.59 16 0 0 -0.26 0.59 17 0 0 -0.01 0.76 -17 0 0 0.00 0.77 17 0 0 0.88 0.79 17 0 0 0.99 0.66 -17 0 0 0.56 0.69 0 -1 0 -0.25 0.04 0 1 0 -0.24 0.04 0 1 0 -0.29 0.03 1 -1 0 236.60 8.48 1 -1 0 236.61 8.48 1 -1 0 227.11 8.36 -1 -1 0 238.27 8.40 1 -1 0 238.43 8.50 -1 -1 0 239.26 8.48 -1 -1 0 235.56 8.47 1 1 0 236.27 8.76 -1 1 0 237.33 8.37 1 1 0 236.34 8.32 1 1 0 234.63 8.37 2 -1 0 56.39 2.17 -2 -1 0 56.12 2.17 2 -1 0 57.67 2.17 -2 -1 0 56.68 2.15 -2 1 0 61.92 2.17 2 1 0 61.83 2.17 -2 1 0 63.22 2.15 2 1 0 62.84 2.16 2 1 0 61.79 2.26 3 -1 0 139.35 5.19 3 -1 0 138.44 5.19 -3 -1 0 140.42 5.19 -3 -1 0 139.84 5.13 -3 1 0 147.36 5.19 3 1 0 146.26 5.19 3 1 0 149.13 5.37 -3 1 0 150.17 5.13 -4 -1 0 59.16 2.15 -4 -1 0 57.98 2.15 4 -1 0 58.49 2.15 4 -1 0 58.04 2.15 -4 1 0 57.91 2.14 -4 1 0 58.62 2.14 4 1 0 54.97 2.13 -5 -1 0 22.88 1.01 -5 -1 0 23.12 0.99 5 -1 0 24.20 0.99 5 -1 0 23.42 0.99 5 -1 0 23.19 0.99 5 1 0 26.24 0.98 -5 1 0 26.57 0.98 -5 1 0 26.70 1.02 6 -1 0 0.65 0.21 -6 -1 0 0.29 0.20 -6 -1 0 0.91 0.26 6 -1 0 0.50 0.20 -6 1 0 0.15 0.24 -6 1 0 0.26 0.18 6 1 0 0.15 0.19 -7 -1 0 16.73 0.80 -7 -1 0 18.10 0.87 7 -1 0 17.25 0.80 7 1 0 16.89 0.78 -7 1 0 17.34 0.79 -7 1 0 17.49 0.84 -8 -1 0 62.77 2.50 8 -1 0 61.98 2.49 -8 -1 0 65.57 2.52 -8 1 0 67.29 2.52 8 1 0 66.91 2.49 8 1 0 66.06 2.58 -8 1 0 67.78 2.49 -9 -1 0 17.78 0.92 -9 -1 0 17.36 0.99 9 -1 0 17.52 0.91 -9 1 0 20.71 0.91 9 1 0 19.24 0.95 -9 1 0 20.07 1.00 9 1 0 18.26 0.90 -10 -1 0 4.24 0.45 -10 -1 0 4.13 0.55 10 -1 0 3.71 0.43 -10 1 0 4.66 0.44 -10 1 0 4.51 0.53 10 1 0 5.44 0.51 10 1 0 6.07 0.60 10 1 0 4.63 0.43 -11 -1 0 4.79 0.50 11 -1 0 4.16 0.47 -11 -1 0 3.95 0.56 -11 1 0 3.31 0.43 -11 1 0 3.17 0.52 11 1 0 3.77 0.55 11 1 0 3.91 0.45 11 1 0 4.08 0.52 -12 -1 0 4.94 0.65 12 -1 0 4.91 0.55 -12 -1 0 5.10 0.57 12 1 0 6.37 0.57 12 1 0 5.71 0.67 -12 1 0 5.96 0.65 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237.97 8.43 -1 -2 0 132.33 4.62 1 -2 0 132.66 4.68 1 2 0 128.36 4.62 1 2 0 128.11 4.86 1 2 0 128.57 4.58 2 -2 0 76.43 2.79 2 -2 0 74.95 2.78 -2 -2 0 78.29 2.77 -2 -2 0 75.71 2.78 2 2 0 78.13 2.77 2 2 0 77.55 2.74 -2 2 0 78.00 2.76 2 2 0 76.97 2.91 -3 -2 0 25.28 0.99 3 -2 0 25.12 0.99 3 -2 0 26.47 0.99 -3 -2 0 26.74 1.02 3 2 0 24.85 0.97 3 2 0 24.77 1.01 -3 2 0 25.00 0.99 3 2 0 25.35 1.00 3 2 0 26.01 1.06 -3 2 0 25.52 0.97 4 -2 0 1.63 0.20 -4 -2 0 1.68 0.25 4 -2 0 1.30 0.19 -4 -2 0 1.37 0.19 4 2 0 1.54 0.17 -4 2 0 1.64 0.22 4 2 0 1.71 0.25 -4 2 0 1.49 0.18 4 2 0 1.38 0.23 5 -2 0 3.22 0.33 -5 -2 0 4.05 0.36 -5 -2 0 2.70 0.26 5 -2 0 3.24 0.33 -5 2 0 4.30 0.32 5 2 0 4.32 0.31 5 2 0 4.31 0.39 5 2 0 4.66 0.41 -5 2 0 4.25 0.37 -6 -2 0 1.87 0.26 6 -2 0 2.31 0.27 6 -2 0 1.80 0.25 -6 -2 0 1.87 0.30 6 2 0 2.33 0.24 6 2 0 2.47 0.31 -6 2 0 2.71 0.25 -6 2 0 2.96 0.31 6 2 0 2.13 0.30 7 -2 0 115.68 4.24 7 -2 0 118.69 4.25 7 -2 0 115.57 4.24 -7 -2 0 112.24 4.23 -7 -2 0 114.73 4.22 -7 2 0 115.12 4.21 7 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5.20 0.63 -14 2 0 6.37 0.77 14 2 0 6.20 0.75 14 2 0 4.27 0.72 14 2 0 5.64 0.79 14 2 0 6.52 0.64 15 -2 0 3.90 0.67 15 -2 0 4.23 0.76 -15 -2 0 4.62 0.81 15 -2 0 3.31 0.64 -15 -2 0 3.60 0.65 -15 2 0 3.65 0.76 15 2 0 3.94 0.60 15 2 0 3.49 0.76 -15 2 0 3.82 0.62 15 2 0 3.54 0.73 15 2 0 4.35 0.80 -16 -2 0 1.04 0.74 -16 -2 0 1.50 0.65 16 -2 0 2.23 0.65 16 -2 0 0.09 0.70 -16 2 0 1.47 0.61 16 2 0 0.90 0.74 16 2 0 1.43 0.69 16 2 0 0.77 0.75 -16 2 0 1.02 0.72 16 2 0 1.15 0.56 -17 -2 0 1.52 0.80 17 -2 0 0.87 0.75 17 -2 0 1.48 0.71 -17 -2 0 0.21 0.69 17 2 0 1.20 0.75 17 2 0 0.41 0.60 17 2 0 1.35 0.83 -17 2 0 1.56 0.65 17 2 0 0.92 0.81 -17 2 0 0.94 0.80 0 3 0 -0.25 0.12 0 3 0 -0.08 0.11 0 3 0 -0.21 0.14 -1 -3 0 214.52 7.41 1 -3 0 211.81 7.52 1 3 0 204.97 7.80 1 3 0 208.18 7.36 1 3 0 207.17 7.42 -1 3 0 216.40 7.36 -1 3 0 204.18 7.79 2 -3 0 168.43 5.89 -2 -3 0 169.35 5.82 -2 3 0 162.92 5.80 2 3 0 159.96 6.12 2 3 0 160.74 5.77 2 3 0 161.55 5.82 -3 -3 0 30.90 1.14 -3 -3 0 31.42 1.10 3 -3 0 31.94 1.12 3 -3 0 31.57 1.10 -3 3 0 26.88 1.11 3 3 0 26.37 1.12 3 3 0 27.48 1.19 3 3 0 27.65 1.13 -4 -3 0 2.41 0.26 -4 -3 0 2.16 0.26 4 -3 0 2.41 0.26 4 -3 0 2.62 0.23 4 3 0 3.38 0.34 4 3 0 3.52 0.35 -4 3 0 3.71 0.32 4 3 0 3.08 0.29 -4 3 0 3.52 0.21 4 3 0 3.47 0.20 -5 -3 0 12.08 0.65 5 -3 0 12.86 0.59 -5 -3 0 12.39 0.58 5 -3 0 13.09 0.58 5 3 0 12.37 0.54 -5 3 0 12.38 0.54 5 3 0 13.19 0.65 5 3 0 12.54 0.66 -5 3 0 12.88 0.61 5 3 0 12.33 0.63 6 -3 0 12.66 0.63 -6 -3 0 12.39 0.69 -6 -3 0 12.43 0.63 6 -3 0 12.15 0.62 6 3 0 12.65 0.58 -6 3 0 13.13 0.65 6 3 0 14.06 0.70 6 3 0 12.72 0.69 6 3 0 14.07 0.70 -6 3 0 13.07 0.59 -7 -3 0 16.02 0.79 -7 -3 0 16.42 0.87 7 -3 0 15.91 0.79 7 -3 0 16.30 0.77 -7 3 0 17.03 0.82 7 3 0 18.10 0.87 -7 3 0 16.55 0.74 7 3 0 16.55 0.85 7 3 0 17.30 0.84 7 3 0 17.37 0.74 8 -3 0 102.63 3.80 -8 -3 0 101.74 3.79 8 -3 0 101.09 3.80 8 -3 0 101.06 3.79 -8 -3 0 99.49 3.79 8 3 0 99.93 3.79 -8 3 0 101.77 3.77 8 3 0 103.02 3.95 8 3 0 101.15 3.76 -8 3 0 106.24 3.76 8 3 0 101.68 3.75 9 -3 0 73.21 2.85 9 -3 0 73.86 2.86 -9 -3 0 73.49 2.88 9 -3 0 72.82 2.84 -9 -3 0 74.35 2.86 9 3 0 74.18 2.80 9 3 0 74.68 2.86 -9 3 0 76.87 2.81 -9 3 0 74.95 2.85 9 3 0 77.65 2.98 9 3 0 74.76 2.88 10 -3 0 8.80 0.68 -10 -3 0 7.28 0.73 -10 -3 0 7.89 0.68 10 3 0 8.01 0.68 10 3 0 6.63 0.71 10 3 0 5.95 0.59 10 3 0 6.07 0.56 -10 3 0 7.20 0.59 -10 3 0 6.62 0.60 -11 -3 0 4.64 0.52 -11 -3 0 4.94 0.61 11 -3 0 4.80 0.53 -11 3 0 4.84 0.47 -11 3 0 5.26 0.60 11 3 0 4.52 0.61 11 3 0 5.12 0.63 11 3 0 4.85 0.46 11 3 0 4.36 0.58 -12 -3 0 3.27 0.51 12 -3 0 2.64 0.50 -12 -3 0 2.66 0.60 -12 3 0 4.29 0.49 12 3 0 4.03 0.60 -12 3 0 3.52 0.59 12 3 0 3.69 0.45 12 3 0 3.82 0.62 12 3 0 3.54 0.62 13 -3 0 0.31 0.46 -13 -3 0 0.33 0.58 -13 -3 0 0.86 0.46 -13 3 0 1.01 0.43 13 3 0 0.68 0.54 13 3 0 0.53 0.58 13 3 0 0.64 0.40 13 3 0 0.34 0.54 -13 3 0 0.57 0.54 -14 -3 0 4.46 0.75 14 -3 0 2.95 0.57 -14 -3 0 4.47 0.63 -14 3 0 2.02 0.51 14 3 0 2.50 0.69 14 3 0 2.27 0.63 14 3 0 2.95 0.51 14 3 0 3.01 0.71 -14 3 0 2.93 0.68 15 -3 0 19.05 1.35 -15 -3 0 17.02 1.25 -15 -3 0 17.03 1.40 15 -3 0 19.15 1.28 15 3 0 17.75 1.11 -15 3 0 17.38 1.14 15 3 0 14.07 1.34 -15 3 0 17.41 1.36 15 3 0 16.70 1.34 15 3 0 17.21 1.41 -16 -3 0 15.13 1.27 16 -3 0 13.32 1.32 16 -3 0 14.45 1.27 -16 -3 0 14.89 1.41 -16 3 0 12.07 1.07 -16 3 0 12.45 1.12 16 3 0 12.72 1.34 16 3 0 13.65 1.06 16 3 0 11.77 1.16 16 3 0 12.41 1.26 0 4 0 165.08 6.28 0 4 0 167.94 5.96 0 4 0 168.59 5.92 1 -4 0 61.76 2.46 -1 -4 0 62.52 2.43 -1 4 0 69.74 2.43 -1 4 0 67.51 2.57 1 4 0 69.60 2.59 1 4 0 69.52 2.42 1 4 0 68.62 2.44 -1 4 0 71.06 2.43 -2 -4 0 297.11 10.58 2 -4 0 306.64 10.73 2 4 0 290.12 11.13 2 4 0 302.78 10.59 2 4 0 298.56 10.50 -3 -4 0 97.77 3.21 -3 -4 0 97.78 3.24 3 -4 0 98.39 3.25 3 -4 0 98.37 3.22 3 4 0 79.88 3.19 3 4 0 78.43 3.39 3 4 0 80.10 3.22 -3 4 0 81.55 3.20 4 -4 0 57.96 2.18 4 -4 0 56.42 2.16 -4 -4 0 56.37 2.16 -4 -4 0 56.62 2.19 -4 4 0 61.60 2.16 4 4 0 59.95 2.31 4 4 0 60.85 2.17 4 4 0 61.42 2.20 5 -4 0 58.99 2.36 -5 -4 0 60.74 2.36 -5 -4 0 60.99 2.38 5 -4 0 61.88 2.36 5 4 0 67.93 2.51 -5 4 0 65.98 2.36 5 4 0 65.59 2.36 5 4 0 67.77 2.39 6 -4 0 282.65 9.92 -6 -4 0 281.53 9.83 6 -4 0 288.10 9.93 -6 -4 0 276.81 9.93 6 4 0 270.81 10.30 -6 4 0 270.78 9.79 6 4 0 270.16 9.88 6 4 0 268.84 9.82 -6 4 0 271.17 9.88 6 4 0 269.53 9.74 -7 -4 0 219.22 7.80 -7 -4 0 207.51 7.86 7 -4 0 214.60 7.85 7 -4 0 208.83 7.86 -7 4 0 218.44 7.81 7 4 0 218.84 7.81 7 4 0 221.77 8.16 7 4 0 221.14 7.80 -7 4 0 219.90 7.77 7 4 0 214.40 7.72 -8 -4 0 118.71 4.38 8 -4 0 119.24 4.37 -8 -4 0 119.44 4.38 8 -4 0 116.57 4.38 8 4 0 116.99 4.56 8 4 0 117.71 4.38 8 4 0 119.76 4.32 -8 4 0 117.52 4.32 8 4 0 116.53 4.34 -8 4 0 119.84 4.35 9 -4 0 28.02 1.09 9 -4 0 27.38 1.11 -9 -4 0 24.82 1.09 9 -4 0 27.77 1.11 -9 -4 0 27.14 1.20 9 4 0 19.66 1.15 9 4 0 20.62 0.98 -9 4 0 21.06 0.99 -9 4 0 20.03 1.10 9 4 0 21.20 1.14 9 4 0 20.19 1.13 10 -4 0 11.78 0.72 10 -4 0 12.34 0.76 -10 -4 0 11.02 0.82 -10 -4 0 12.50 0.76 -10 4 0 8.56 0.61 10 4 0 7.82 0.71 10 4 0 8.67 0.83 -10 4 0 8.39 0.79 10 4 0 8.17 0.60 10 4 0 9.21 0.81 11 -4 0 28.71 1.34 -11 -4 0 28.54 1.34 -11 -4 0 28.78 1.43 11 4 0 26.53 1.40 -11 4 0 28.24 1.23 11 4 0 27.59 1.21 11 4 0 26.62 1.38 11 4 0 27.82 1.42 -11 4 0 26.74 1.37 -12 -4 0 3.86 0.64 -12 -4 0 4.86 0.58 12 -4 0 4.37 0.55 12 4 0 5.70 0.70 -12 4 0 5.92 0.50 -12 4 0 5.33 0.64 12 4 0 5.72 0.48 12 4 0 5.35 0.70 12 4 0 6.16 0.69 -13 -4 0 2.01 0.53 -13 -4 0 2.44 0.66 13 -4 0 2.09 0.52 13 4 0 2.50 0.66 13 4 0 2.91 0.64 13 4 0 2.26 0.65 -13 4 0 2.81 0.61 13 4 0 2.97 0.44 -13 4 0 2.01 0.42 -14 -4 0 2.34 0.72 14 -4 0 2.66 0.59 -14 -4 0 2.26 0.56 14 4 0 2.51 0.67 -14 4 0 1.48 0.62 14 4 0 2.01 0.45 14 4 0 2.16 0.71 -14 4 0 2.14 0.47 14 4 0 2.03 0.66 15 -4 0 0.40 0.56 -15 -4 0 1.27 0.59 -15 -4 0 2.03 0.76 -15 4 0 0.47 0.65 -15 4 0 0.94 0.45 15 4 0 0.76 0.45 15 4 0 0.58 0.69 15 4 0 0.30 0.70 15 4 0 0.19 0.65 -16 -4 0 5.77 0.80 16 -4 0 5.07 0.87 -16 -4 0 5.52 0.92 16 -4 0 5.75 0.80 -16 4 0 5.68 0.90 16 4 0 5.17 0.91 16 4 0 5.79 0.90 16 4 0 5.54 0.90 0 5 0 -0.35 0.14 0 5 0 -0.32 0.17 0 5 0 -0.30 0.20 -1 -5 0 44.11 1.55 -1 5 0 40.52 1.65 -1 5 0 42.33 1.55 -1 5 0 42.50 1.55 1 5 0 40.42 1.67 1 5 0 41.67 1.55 1 5 0 42.18 1.55 2 -5 0 92.36 3.29 -2 -5 0 91.16 3.25 2 5 0 88.53 3.45 2 5 0 89.00 3.25 2 5 0 89.84 3.23 -3 -5 0 9.92 0.46 3 5 0 7.51 0.45 3 5 0 6.95 0.51 3 5 0 7.05 0.45 4 -5 0 17.44 0.74 -4 -5 0 18.16 0.83 -4 -5 0 17.86 0.73 4 -5 0 17.52 0.77 4 5 0 20.30 0.83 4 5 0 20.55 0.83 -4 5 0 19.64 0.78 4 5 0 19.77 0.89 5 -5 0 41.03 1.58 -5 -5 0 41.80 1.64 5 -5 0 41.18 1.59 -5 -5 0 41.08 1.58 -5 5 0 42.42 1.59 5 5 0 42.62 1.73 5 5 0 42.20 1.64 5 5 0 42.22 1.62 -6 -5 0 6.82 0.45 6 -5 0 6.31 0.45 6 -5 0 6.15 0.45 -6 -5 0 6.44 0.57 -6 5 0 8.17 0.50 6 5 0 8.73 0.60 6 5 0 7.81 0.56 6 5 0 7.70 0.56 -7 -5 0 5.74 0.48 7 -5 0 5.59 0.47 7 -5 0 6.06 0.45 -7 -5 0 5.24 0.48 7 5 0 6.87 0.61 -7 5 0 5.97 0.51 7 5 0 5.78 0.58 7 5 0 5.58 0.53 -8 -5 0 53.62 2.06 8 -5 0 52.88 2.00 8 -5 0 51.62 1.97 -8 -5 0 51.91 1.99 -8 5 0 48.56 1.98 8 5 0 49.77 2.03 8 5 0 48.32 2.00 8 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0 0.80 0.65 -14 5 0 1.05 0.61 14 5 0 1.28 0.66 -15 -5 0 13.50 1.38 15 -5 0 13.83 1.24 -15 -5 0 13.79 1.24 15 5 0 15.14 1.30 15 5 0 15.32 1.37 -15 5 0 14.31 1.34 15 5 0 14.60 1.35 -16 -5 0 6.40 0.99 16 -5 0 8.44 0.90 -16 -5 0 9.57 0.94 16 5 0 10.47 1.06 16 5 0 9.00 1.09 -16 5 0 9.68 1.02 16 5 0 9.19 1.02 0 6 0 166.05 5.93 0 6 0 168.39 6.30 0 6 0 168.35 5.97 -1 -6 0 92.06 3.34 -1 6 0 93.72 3.35 -1 6 0 94.52 3.34 1 6 0 92.35 3.35 -1 6 0 92.43 3.55 1 6 0 90.56 3.33 1 6 0 94.50 3.56 2 -6 0 15.16 0.62 -2 -6 0 14.93 0.63 2 6 0 13.62 0.64 2 6 0 13.36 0.64 2 6 0 12.95 0.72 3 -6 0 11.79 0.52 -3 -6 0 11.96 0.57 3 6 0 10.33 0.64 3 6 0 10.22 0.56 3 6 0 10.38 0.57 -4 -6 0 14.65 0.72 -4 -6 0 13.99 0.58 4 -6 0 14.44 0.58 4 -6 0 13.85 0.65 4 6 0 14.76 0.70 4 6 0 15.20 0.78 4 6 0 15.70 0.71 5 -6 0 18.01 0.77 5 -6 0 18.31 0.74 -5 -6 0 18.31 0.85 -5 -6 0 18.46 0.74 5 6 0 17.29 0.91 5 6 0 17.61 0.84 -5 6 0 16.79 0.77 5 6 0 17.02 0.84 -6 -6 0 57.76 2.16 6 -6 0 57.44 2.16 -6 -6 0 58.18 2.22 6 -6 0 58.47 2.17 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0 10.86 0.97 -13 -7 0 2.52 0.61 13 -7 0 3.06 0.62 -13 -7 0 3.39 0.75 13 7 0 2.17 0.69 13 7 0 1.65 0.65 13 7 0 2.25 0.69 -13 7 0 2.58 0.61 14 -7 0 2.51 0.66 -14 -7 0 3.22 0.68 -14 -7 0 3.11 0.80 14 7 0 3.64 0.83 -14 7 0 4.21 0.71 14 7 0 3.21 0.76 14 7 0 4.75 0.84 -15 -7 0 8.45 0.91 15 -7 0 7.84 0.89 -15 -7 0 8.97 1.04 15 7 0 10.28 1.06 15 7 0 9.72 1.05 15 7 0 11.88 1.12 -15 7 0 10.47 0.98 0 8 0 618.51 21.79 0 8 0 630.64 23.10 0 8 0 615.46 21.96 -1 -8 0 188.89 6.18 -1 8 0 169.93 6.16 -1 8 0 172.38 6.54 -1 8 0 170.12 6.18 1 8 0 168.90 6.19 1 8 0 171.43 6.55 1 8 0 169.04 6.15 -2 -8 0 37.20 1.36 2 -8 0 37.39 1.38 -2 -8 0 37.47 1.28 -2 8 0 32.50 1.37 2 8 0 32.53 1.36 2 8 0 33.59 1.51 2 8 0 32.41 1.37 3 -8 0 51.22 2.10 -3 -8 0 52.13 2.10 3 8 0 58.45 2.28 3 8 0 60.63 2.12 3 8 0 57.54 2.11 4 -8 0 42.03 1.71 -4 -8 0 42.29 1.73 4 8 0 45.35 1.89 4 8 0 46.37 1.74 4 8 0 47.55 1.75 5 -8 0 39.54 1.48 -5 -8 0 39.92 1.47 5 -8 0 40.91 1.54 -5 -8 0 40.03 1.59 5 8 0 37.07 1.57 5 8 0 38.95 1.59 5 8 0 38.87 1.73 6 -8 0 11.41 0.64 6 -8 0 12.21 0.61 -6 -8 0 12.41 0.78 -6 -8 0 11.39 0.61 6 8 0 16.34 0.80 6 8 0 16.09 0.80 7 -8 0 9.97 0.59 -7 -8 0 11.38 0.75 7 -8 0 10.47 0.59 -7 -8 0 9.90 0.59 7 8 0 8.92 0.70 7 8 0 8.00 0.72 -7 8 0 7.84 0.60 7 8 0 7.64 0.76 8 -8 0 11.17 0.65 -8 -8 0 12.02 0.68 8 -8 0 11.42 0.68 -8 -8 0 10.45 0.84 -8 8 0 7.80 0.68 8 8 0 8.56 0.79 8 8 0 8.01 0.80 8 8 0 8.63 0.88 9 -8 0 12.38 0.76 -9 -8 0 12.79 0.94 -9 -8 0 12.45 0.78 9 -8 0 12.38 0.72 9 8 0 9.67 0.90 9 8 0 8.75 0.94 9 8 0 9.41 0.84 -9 8 0 8.69 0.75 10 -8 0 15.85 0.97 10 -8 0 14.65 0.90 -10 -8 0 17.08 1.00 -10 -8 0 16.73 1.15 10 8 0 17.44 1.11 10 8 0 17.54 1.18 -10 8 0 17.61 1.00 10 8 0 17.28 1.12 11 -8 0 7.22 0.71 -11 -8 0 7.57 0.79 11 -8 0 5.51 0.60 -11 -8 0 6.51 0.65 11 8 0 7.46 0.81 11 8 0 8.26 0.79 11 8 0 8.65 0.80 -11 8 0 8.41 0.83 -12 -8 0 1.65 0.65 -12 -8 0 1.19 0.52 12 -8 0 1.50 0.44 12 -8 0 1.30 0.50 12 -8 0 1.18 0.52 -12 8 0 0.04 0.48 12 8 0 0.35 0.60 12 8 0 -0.62 0.59 12 8 0 0.59 0.61 13 -8 0 8.37 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3.77 0.38 -6 -9 0 4.52 0.48 -6 -9 0 3.86 0.38 6 -9 0 4.03 0.37 6 9 0 5.11 0.57 6 9 0 4.92 0.48 6 9 0 5.41 0.50 7 -9 0 24.11 1.05 -7 -9 0 24.88 1.06 7 -9 0 23.89 1.06 -7 -9 0 24.76 1.21 7 9 0 24.44 1.21 7 9 0 24.09 1.19 7 9 0 24.43 1.32 -8 -9 0 31.91 1.36 -8 -9 0 32.44 1.51 8 -9 0 31.12 1.34 8 -9 0 31.60 1.36 8 9 0 31.62 1.47 8 9 0 31.07 1.60 8 9 0 33.12 1.48 -9 -9 0 27.31 1.26 -9 -9 0 26.56 1.39 9 -9 0 26.33 1.20 9 -9 0 26.90 1.25 9 9 0 26.90 1.45 9 9 0 27.35 1.37 9 9 0 27.41 1.38 -9 9 0 26.31 1.25 10 -9 0 3.46 0.48 -10 -9 0 3.56 0.50 10 -9 0 2.78 0.42 -10 -9 0 2.28 0.60 10 9 0 2.93 0.62 -10 9 0 3.49 0.51 10 9 0 2.97 0.60 10 9 0 4.30 0.71 11 -9 0 0.73 0.46 -11 -9 0 0.32 0.46 11 -9 0 0.54 0.40 -11 -9 0 0.21 0.59 -11 9 0 0.36 0.46 11 9 0 0.51 0.59 11 9 0 0.16 0.57 11 9 0 0.53 0.59 12 -9 0 0.01 0.44 -12 -9 0 0.56 0.52 -12 -9 0 0.08 0.64 -12 9 0 0.44 0.50 12 9 0 0.17 0.63 12 9 0 1.48 0.68 12 9 0 2.33 0.70 -13 -9 0 0.30 0.58 13 -9 0 -0.04 0.59 13 -9 0 -0.13 0.52 -13 -9 0 0.01 0.70 13 9 0 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2.38 0.28 6 10 0 2.98 0.55 6 10 0 3.27 0.47 6 10 0 3.99 0.50 -7 -10 0 9.70 0.66 7 -10 0 10.17 0.67 7 -10 0 10.62 0.66 -7 -10 0 10.97 0.84 7 10 0 12.86 0.86 7 10 0 12.03 1.00 7 10 0 12.81 0.88 -8 -10 0 9.03 0.90 -8 -10 0 8.43 0.68 8 -10 0 8.07 0.65 8 -10 0 9.37 0.68 8 10 0 10.03 0.87 8 10 0 10.07 1.00 8 10 0 8.46 0.86 -9 -10 0 6.24 0.70 9 -10 0 6.49 0.63 9 -10 0 7.27 0.71 -9 -10 0 5.71 0.54 9 10 0 5.75 0.78 9 10 0 6.43 0.70 9 10 0 7.06 0.72 10 -10 0 9.61 0.75 10 -10 0 11.09 0.84 -10 -10 0 10.30 1.05 -10 -10 0 9.66 0.88 10 10 0 11.48 1.04 10 10 0 10.88 1.15 10 10 0 10.95 1.02 -11 -10 0 -0.39 0.59 11 -10 0 -0.12 0.43 -11 -10 0 0.40 0.48 11 10 0 0.83 0.68 11 10 0 -0.10 0.57 11 10 0 0.95 0.64 -12 -10 0 0.41 0.54 12 -10 0 -0.04 0.47 -12 -10 0 0.34 0.67 -12 10 0 0.50 0.51 12 10 0 1.16 0.75 12 10 0 0.47 0.68 12 10 0 1.25 0.70 -13 -10 0 3.58 0.72 13 -10 0 2.87 0.70 13 -10 0 3.22 0.63 -13 -10 0 2.21 0.81 13 10 0 3.73 0.84 13 10 0 4.55 0.91 13 10 0 4.15 0.86 -13 10 0 3.89 0.66 -14 -10 0 4.26 0.94 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5 16 0.34 0.85 2 5 16 -0.55 0.88 2 5 16 -0.86 0.75 2 5 16 -0.50 0.53 6 -6 -16 1.07 0.70 6 -6 -16 1.36 0.89 -6 -6 16 0.23 0.84 -6 -6 16 0.38 0.69 6 6 -16 1.02 0.69 6 6 -16 1.12 0.70 -6 6 16 1.25 0.87 5 -6 -16 1.73 0.70 -5 -6 16 1.65 0.72 5 -6 -16 1.10 0.87 -5 -6 16 1.31 0.86 -5 6 16 1.04 0.87 5 6 -16 1.00 0.67 5 6 -16 1.61 0.67 -4 -6 16 1.92 0.87 4 -6 -16 3.12 0.91 4 -6 -16 2.58 0.75 -4 -6 16 1.54 0.72 4 6 -16 3.08 0.71 -4 6 16 2.11 0.92 3 -6 -16 1.61 0.69 -3 -6 16 0.02 0.66 -3 -6 16 0.66 0.83 3 -6 -16 1.41 0.89 -3 6 16 1.21 0.86 -3 6 16 1.05 0.76 -2 -6 16 2.56 0.74 2 -6 -16 2.62 0.90 -2 -6 16 2.75 0.93 2 -6 -16 4.34 0.78 -2 6 16 2.89 0.83 -2 6 16 2.36 0.90 -1 -6 16 5.25 0.99 -1 -6 16 5.20 0.81 1 -6 -16 3.33 0.77 1 -6 -16 5.48 0.99 -1 6 16 5.19 1.04 -1 6 16 4.51 0.88 -1 6 16 4.47 0.95 0 -6 -16 1.48 0.71 0 -6 16 1.15 0.71 0 -6 -16 0.93 0.85 0 -6 16 1.77 0.86 0 6 16 1.29 0.80 0 6 16 0.52 0.82 0 6 16 1.64 0.91 1 -6 16 1.46 0.86 -1 -6 -16 1.94 0.89 1 -6 16 0.24 0.70 -1 -6 -16 1.66 0.72 1 6 16 1.31 0.88 1 6 16 1.55 0.94 1 6 16 2.72 0.85 5 -7 -16 0.73 0.69 -4 -7 16 0.83 0.71 4 -7 -16 1.00 0.88 4 -7 -16 -0.34 0.66 -4 -7 16 1.40 0.90 -4 7 16 0.04 0.85 4 7 -16 0.14 0.66 3 -7 -16 -0.09 0.67 -3 -7 16 -0.42 0.66 3 -7 -16 0.58 0.87 -3 -7 16 -0.13 0.83 -3 7 16 -0.11 0.79 -3 7 16 -1.05 0.84 2 -7 -16 0.43 0.85 -2 -7 16 0.17 0.87 -2 -7 16 0.62 0.70 2 -7 -16 -0.11 0.68 -2 7 16 0.00 0.84 -2 7 16 0.02 0.81 1 -7 -16 2.72 0.78 -1 -7 16 2.44 0.93 1 -7 -16 3.07 0.94 -1 -7 16 2.66 0.76 -1 7 16 3.29 0.90 -1 7 16 3.27 0.96 -1 7 16 1.54 0.90 -6 0 17 -0.20 0.81 6 0 -17 -0.85 0.53 6 0 -17 -0.41 0.86 -6 0 17 0.16 0.66 -5 0 17 0.13 0.65 -5 0 17 0.60 0.81 5 0 -17 0.28 0.54 5 0 -17 0.39 0.83 4 0 -17 7.79 0.79 -4 0 17 7.79 1.04 4 0 -17 7.52 1.02 -4 0 17 9.16 0.93 -3 0 17 0.55 0.66 -3 0 17 1.01 0.83 3 0 -17 -0.02 0.74 3 0 -17 0.57 0.57 2 0 -17 0.10 0.73 2 0 -17 0.00 0.55 -2 0 17 -0.06 0.62 -2 0 17 0.07 0.82 1 0 -17 -0.40 0.55 -1 0 17 0.28 0.66 -1 0 17 -0.10 0.74 1 0 -17 -0.17 0.72 0 0 17 1.08 0.78 0 0 -17 0.51 0.73 0 0 -17 0.38 0.58 0 0 17 -0.14 0.67 6 -1 -17 2.38 0.90 -6 -1 17 0.66 0.69 6 -1 -17 1.51 0.63 -6 -1 17 0.32 0.83 -6 1 17 0.65 0.87 -6 1 17 1.70 0.68 6 1 -17 0.51 0.84 5 -1 -17 2.18 0.88 -5 -1 17 0.72 0.67 -5 -1 17 1.32 0.86 5 -1 -17 1.84 0.66 5 1 -17 2.75 0.57 -5 1 17 3.85 0.74 -5 1 17 2.65 0.87 5 1 -17 2.39 0.85 4 -1 -17 1.65 0.84 -4 -1 17 1.37 0.87 -4 -1 17 1.86 0.71 4 -1 -17 2.14 0.63 -4 1 17 1.40 0.66 4 1 -17 0.43 0.49 -4 1 17 1.09 0.84 4 1 -17 1.13 0.79 -3 -1 17 4.88 0.79 3 -1 -17 3.67 0.91 -3 -1 17 5.06 0.96 3 -1 -17 4.98 0.71 3 1 -17 3.80 0.61 -3 1 17 4.69 0.98 3 1 -17 4.42 0.86 -3 1 17 4.14 0.76 -2 -1 17 3.34 0.84 2 -1 -17 3.04 0.68 2 -1 -17 3.25 0.87 -2 -1 17 4.83 0.79 2 1 -17 3.01 0.79 -2 1 17 3.66 0.91 2 1 -17 3.28 0.59 -2 1 17 3.88 0.74 1 -1 -17 3.06 0.83 1 -1 -17 2.35 0.66 -1 -1 17 1.91 0.72 -1 -1 17 1.61 0.81 -1 1 17 1.75 0.68 -1 1 17 2.73 0.82 1 1 -17 1.75 0.56 1 1 -17 1.87 0.74 0 -1 17 0.65 0.78 0 -1 17 1.06 0.72 0 -1 -17 1.02 0.77 0 -1 -17 1.08 0.66 0 1 17 1.65 0.78 0 1 17 0.38 0.66 0 1 -17 1.19 0.55 0 1 -17 0.63 0.69 0 1 17 1.39 0.77 6 -2 -17 4.27 0.99 6 -2 -17 3.07 0.74 6 2 -17 3.78 0.91 -6 2 17 4.06 0.96 5 -2 -17 3.74 0.72 5 -2 -17 2.70 0.93 -5 -2 17 3.04 0.76 -5 -2 17 2.78 0.91 -5 2 17 3.10 0.70 5 2 -17 3.20 0.85 -5 2 17 3.61 0.95 -4 -2 17 0.28 0.84 4 -2 -17 0.59 0.63 -4 -2 17 1.00 0.67 4 -2 -17 0.41 0.84 -4 2 17 0.55 0.81 4 2 -17 0.14 0.73 -4 2 17 0.44 0.62 -3 -2 17 2.22 0.73 -3 -2 17 0.89 0.83 3 -2 -17 1.15 0.84 3 -2 -17 2.22 0.68 -3 2 17 1.77 0.65 3 2 -17 1.33 0.77 -3 2 17 1.85 0.88 -2 -2 17 15.81 1.40 2 -2 -17 15.52 1.33 -2 -2 17 14.95 1.51 2 -2 -17 17.60 1.61 -2 2 17 15.65 1.59 2 2 -17 15.23 1.35 -2 2 17 15.40 1.33 -1 -2 17 10.58 1.01 -1 -2 17 10.61 1.15 1 -2 -17 10.26 0.97 1 -2 -17 11.52 1.14 -1 2 17 11.91 1.23 -1 2 17 12.57 1.26 1 2 -17 10.39 0.99 0 -2 17 2.31 0.89 0 -2 -17 2.78 0.86 0 -2 -17 1.68 0.70 0 -2 17 0.96 0.73 0 2 17 0.91 0.68 0 2 17 1.50 0.81 0 2 17 0.43 0.77 5 -3 -17 0.34 0.65 -5 -3 17 0.74 0.70 -5 -3 17 1.28 0.88 5 -3 -17 1.60 0.90 -5 3 17 0.52 0.60 5 3 -17 0.10 0.71 -5 3 17 1.08 0.90 4 -3 -17 -0.03 0.88 -4 -3 17 0.02 0.86 4 -3 -17 1.04 0.67 -4 -3 17 0.98 0.68 -4 3 17 0.84 0.87 -4 3 17 0.24 0.58 4 3 -17 0.93 0.72 3 -3 -17 4.64 0.99 3 -3 -17 5.72 0.81 -3 -3 17 4.19 0.95 -3 -3 17 6.92 0.86 -3 3 17 4.40 0.71 -3 3 17 5.20 1.01 3 3 -17 4.01 0.80 2 -3 -17 1.32 0.69 2 -3 -17 1.30 0.86 -2 -3 17 0.16 0.80 -2 -3 17 2.16 0.73 -2 3 17 1.49 0.63 -2 3 17 1.36 0.90 -1 -3 17 -0.05 0.69 -1 -3 17 -0.08 0.80 1 -3 -17 0.17 0.83 1 -3 -17 0.66 0.69 -1 3 17 1.05 0.89 -1 3 17 1.10 0.71 -1 3 17 0.39 0.61 3 -4 -17 10.45 1.01 3 -4 -17 12.08 1.24 -3 -4 17 9.42 0.97 -3 4 17 9.63 0.86 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 76416 data_6a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H38 Fe N4 P2, 2(B F4)' _chemical_formula_sum 'C39 H38 B2 F8 Fe N4 P2' _chemical_formula_weight 854.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6495(17) _cell_length_b 18.491(3) _cell_length_c 21.832(3) _cell_angle_alpha 110.891(3) _cell_angle_beta 92.273(4) _cell_angle_gamma 90.535(3) _cell_volume 4012.2(10) _cell_formula_units_Z 4 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9914 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 27.52 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.414 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752 _exptl_absorpt_coefficient_mu 0.527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7188 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'Bruker Triumph' _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 57026 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0639 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 27.65 _reflns_number_total 18498 _reflns_number_gt 12864 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+2.0820P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18498 _refine_ls_number_parameters 1049 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0800 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1115 _refine_ls_wR_factor_gt 0.0984 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1A Fe 0.76179(3) 0.261703(19) 0.814559(17) 0.01664(8) Uani 1 1 d . . . P1A P 0.80186(6) 0.27354(3) 0.92080(3) 0.01659(13) Uani 1 1 d . . . P2A P 0.73867(6) 0.25928(3) 0.70844(3) 0.01852(13) Uani 1 1 d . . . N1A N 0.82486(19) 0.36879(11) 0.83521(10) 0.0187(4) Uani 1 1 d . . . N2A N 0.92993(19) 0.22758(11) 0.79372(10) 0.0189(4) Uani 1 1 d . . . N3A N 0.69863(19) 0.15692(11) 0.79347(10) 0.0200(4) Uani 1 1 d . . . N4A N 0.5945(2) 0.29741(11) 0.82994(10) 0.0206(4) Uani 1 1 d . . . C1A C 0.9469(2) 0.33006(14) 0.95150(12) 0.0206(5) Uani 1 1 d . . . C2A C 1.0195(2) 0.32166(16) 1.00327(13) 0.0265(6) Uani 1 1 d . . . H2AA H 0.9939 0.2849 1.0219 0.032 Uiso 1 1 calc R . . C3A C 1.1285(2) 0.36618(16) 1.02793(14) 0.0289(6) Uani 1 1 d . . . H3AA H 1.1771 0.3597 1.0630 0.035 Uiso 1 1 calc R . . C4A C 1.1661(2) 0.42005(15) 1.00126(13) 0.0274(6) Uani 1 1 d . . . H4AA H 1.2408 0.4504 1.0177 0.033 Uiso 1 1 calc R . . C5A C 1.0947(2) 0.42946(14) 0.95079(13) 0.0228(5) Uani 1 1 d . . . H5AA H 1.1209 0.4667 0.9329 0.027 Uiso 1 1 calc R . . C6A C 0.9845(2) 0.38545(13) 0.92526(12) 0.0192(5) Uani 1 1 d . . . C7A C 0.9142(2) 0.40645(13) 0.87506(12) 0.0203(5) Uani 1 1 d . . . H7AA H 0.9383 0.4545 0.8717 0.024 Uiso 1 1 calc R . . C8A C 0.7726(2) 0.40810(13) 0.79156(12) 0.0231(5) Uani 1 1 d . . . H8AA H 0.8152 0.4592 0.8021 0.028 Uiso 1 1 calc R . . H8AB H 0.6817 0.4165 0.7983 0.028 Uiso 1 1 calc R . . C9A C 0.7924(2) 0.35784(13) 0.72047(12) 0.0223(5) Uani 1 1 d . . . H9AA H 0.8826 0.3584 0.7111 0.027 Uiso 1 1 calc R . . H9AB H 0.7440 0.3778 0.6905 0.027 Uiso 1 1 calc R . . C10A C 1.0271(2) 0.21220(14) 0.77309(13) 0.0220(5) Uani 1 1 d . . . C11A C 1.1470(2) 0.19251(17) 0.74206(15) 0.0335(7) Uani 1 1 d . . . H11A H 1.1338 0.1503 0.6996 0.050 Uiso 1 1 calc R . . H11B H 1.2047 0.1760 0.7703 0.050 Uiso 1 1 calc R . . H11C H 1.1830 0.2380 0.7354 0.050 Uiso 1 1 calc R . . C12A C 0.6608(2) 0.09667(15) 0.78552(13) 0.0255(6) Uani 1 1 d . . . C13A C 0.6147(3) 0.01841(16) 0.77557(17) 0.0482(9) Uani 1 1 d . . . H13A H 0.6565 -0.0189 0.7387 0.072 Uiso 1 1 calc R . . H13B H 0.5237 0.0148 0.7659 0.072 Uiso 1 1 calc R . . H13C H 0.6330 0.0068 0.8154 0.072 Uiso 1 1 calc R . . C14A C 0.4940(3) 0.31735(15) 0.84016(12) 0.0247(6) Uani 1 1 d . . . C15A C 0.3660(3) 0.34271(18) 0.85611(15) 0.0373(7) Uani 1 1 d . . . H15A H 0.3186 0.3023 0.8652 0.056 Uiso 1 1 calc R . . H15B H 0.3250 0.3525 0.8189 0.056 Uiso 1 1 calc R . . H15C H 0.3685 0.3904 0.8949 0.056 Uiso 1 1 calc R . . C21A C 0.6859(2) 0.32361(13) 0.97937(12) 0.0172(5) Uani 1 1 d . . . C22A C 0.7166(2) 0.38869(14) 1.03492(12) 0.0224(5) Uani 1 1 d . . . H22A H 0.8013 0.4073 1.0441 0.027 Uiso 1 1 calc R . . C23A C 0.6240(3) 0.42631(15) 1.07677(13) 0.0275(6) Uani 1 1 d . . . H23A H 0.6457 0.4704 1.1146 0.033 Uiso 1 1 calc R . . C24A C 0.5007(3) 0.40021(15) 1.06391(13) 0.0281(6) Uani 1 1 d . . . H24A H 0.4374 0.4270 1.0922 0.034 Uiso 1 1 calc R . . C25A C 0.4693(2) 0.33461(15) 1.00948(13) 0.0247(6) Uani 1 1 d . . . H25A H 0.3846 0.3159 1.0011 0.030 Uiso 1 1 calc R . . C26A C 0.5608(2) 0.29639(14) 0.96752(12) 0.0192(5) Uani 1 1 d . . . H26A H 0.5388 0.2514 0.9305 0.023 Uiso 1 1 calc R . . C31A C 0.8294(2) 0.18407(13) 0.93626(12) 0.0199(5) Uani 1 1 d . . . C32A C 0.7454(2) 0.15664(15) 0.97051(14) 0.0271(6) Uani 1 1 d . . . H32A H 0.6729 0.1853 0.9872 0.033 Uiso 1 1 calc R . . C33A C 0.7669(3) 0.08794(16) 0.98038(16) 0.0368(7) Uani 1 1 d . . . H33A H 0.7090 0.0697 1.0039 0.044 Uiso 1 1 calc R . . C34A C 0.8714(3) 0.04585(16) 0.95644(16) 0.0403(8) Uani 1 1 d . . . H34A H 0.8853 -0.0016 0.9629 0.048 Uiso 1 1 calc R . . C35A C 0.9560(3) 0.07304(18) 0.92291(16) 0.0443(8) Uani 1 1 d . . . H35A H 1.0291 0.0445 0.9070 0.053 Uiso 1 1 calc R . . C36A C 0.9351(3) 0.14129(16) 0.91248(15) 0.0355(7) Uani 1 1 d . . . H36A H 0.9933 0.1592 0.8889 0.043 Uiso 1 1 calc R . . C41A C 0.5834(2) 0.24766(15) 0.66681(13) 0.0227(5) Uani 1 1 d . . . C42A C 0.4971(3) 0.30692(16) 0.68816(13) 0.0294(6) Uani 1 1 d . . . H42A H 0.5211 0.3540 0.7226 0.035 Uiso 1 1 calc R . . C43A C 0.3766(3) 0.29759(19) 0.65944(15) 0.0359(7) Uani 1 1 d . . . H43A H 0.3180 0.3378 0.6750 0.043 Uiso 1 1 calc R . . C44A C 0.3417(3) 0.23051(19) 0.60870(17) 0.0399(8) Uani 1 1 d . . . H44A H 0.2588 0.2241 0.5895 0.048 Uiso 1 1 calc R . . C45A C 0.4266(3) 0.17256(17) 0.58564(16) 0.0402(8) Uani 1 1 d . . . H45A H 0.4031 0.1270 0.5495 0.048 Uiso 1 1 calc R . . C46A C 0.5472(3) 0.18018(16) 0.61492(15) 0.0322(6) Uani 1 1 d . . . H46A H 0.6046 0.1393 0.5995 0.039 Uiso 1 1 calc R . . C51A C 0.8384(2) 0.19396(14) 0.64822(12) 0.0194(5) Uani 1 1 d . . . C52A C 0.9096(2) 0.21977(14) 0.60758(12) 0.0222(5) Uani 1 1 d . . . H52A H 0.9028 0.2716 0.6091 0.027 Uiso 1 1 calc R . . C53A C 0.9905(2) 0.17012(15) 0.56493(13) 0.0252(6) Uani 1 1 d . . . H53A H 1.0393 0.1881 0.5375 0.030 Uiso 1 1 calc R . . C54A C 1.0005(3) 0.09484(15) 0.56220(13) 0.0285(6) Uani 1 1 d . . . H54A H 1.0570 0.0613 0.5334 0.034 Uiso 1 1 calc R . . C55A C 0.9283(3) 0.06787(15) 0.60134(14) 0.0313(6) Uani 1 1 d . . . H55A H 0.9339 0.0156 0.5986 0.038 Uiso 1 1 calc R . . C56A C 0.8481(3) 0.11721(14) 0.64452(13) 0.0270(6) Uani 1 1 d . . . H56A H 0.7994 0.0988 0.6717 0.032 Uiso 1 1 calc R . . Fe1B Fe 0.69187(3) 0.268472(19) 0.317783(17) 0.01784(8) Uani 1 1 d . . . P1B P 0.66690(6) 0.27892(3) 0.42331(3) 0.01716(13) Uani 1 1 d . . . P2B P 0.69832(6) 0.26441(3) 0.21233(3) 0.02031(14) Uani 1 1 d . . . N1B N 0.63209(19) 0.37422(11) 0.33639(10) 0.0194(4) Uani 1 1 d . . . N2B N 0.5212(2) 0.23034(11) 0.29633(10) 0.0205(4) Uani 1 1 d . . . N3B N 0.7576(2) 0.16564(12) 0.29714(10) 0.0235(5) Uani 1 1 d . . . N4B N 0.8608(2) 0.30886(11) 0.33356(10) 0.0211(4) Uani 1 1 d . . . C1B C 0.5302(2) 0.33689(13) 0.45476(12) 0.0196(5) Uani 1 1 d . . . C2B C 0.4674(2) 0.32959(15) 0.50723(13) 0.0249(6) Uani 1 1 d . . . H2BA H 0.4960 0.2938 0.5266 0.030 Uiso 1 1 calc R . . C3B C 0.3637(2) 0.37407(15) 0.53157(14) 0.0277(6) Uani 1 1 d . . . H3BA H 0.3223 0.3689 0.5676 0.033 Uiso 1 1 calc R . . C4B C 0.3208(2) 0.42583(14) 0.50332(14) 0.0278(6) Uani 1 1 d . . . H4BA H 0.2485 0.4553 0.5191 0.033 Uiso 1 1 calc R . . C5B C 0.3833(2) 0.43457(14) 0.45222(13) 0.0248(6) Uani 1 1 d . . . H5BA H 0.3543 0.4709 0.4336 0.030 Uiso 1 1 calc R . . C6B C 0.4885(2) 0.39106(13) 0.42729(12) 0.0192(5) Uani 1 1 d . . . C7B C 0.5497(2) 0.41143(13) 0.37616(12) 0.0208(5) Uani 1 1 d . . . H7BA H 0.5247 0.4587 0.3721 0.025 Uiso 1 1 calc R . . C8B C 0.6780(2) 0.41361(13) 0.29261(12) 0.0230(5) Uani 1 1 d . . . H8BA H 0.7699 0.4233 0.2999 0.028 Uiso 1 1 calc R . . H8BB H 0.6367 0.4640 0.3022 0.028 Uiso 1 1 calc R . . C9B C 0.6470(3) 0.36146(14) 0.22173(13) 0.0253(6) Uani 1 1 d . . . H9BA H 0.6911 0.3808 0.1913 0.030 Uiso 1 1 calc R . . H9BB H 0.5554 0.3607 0.2116 0.030 Uiso 1 1 calc R . . C10B C 0.4209(2) 0.21225(14) 0.27609(13) 0.0224(5) Uani 1 1 d . . . C11B C 0.2954(3) 0.18947(16) 0.24612(15) 0.0337(7) Uani 1 1 d . . . H11D H 0.2545 0.2343 0.2409 0.050 Uiso 1 1 calc R . . H11E H 0.2458 0.1702 0.2742 0.050 Uiso 1 1 calc R . . H11F H 0.3013 0.1485 0.2030 0.050 Uiso 1 1 calc R . . C12B C 0.8036(3) 0.10788(16) 0.28814(14) 0.0340(7) Uani 1 1 d . . . C13B C 0.8628(4) 0.03377(18) 0.2768(2) 0.0692(13) Uani 1 1 d . . . H13D H 0.8573 0.0199 0.3159 0.104 Uiso 1 1 calc R . . H13E H 0.9514 0.0378 0.2675 0.104 Uiso 1 1 calc R . . H13F H 0.8197 -0.0062 0.2393 0.104 Uiso 1 1 calc R . . C14B C 0.9621(2) 0.33171(14) 0.34258(13) 0.0239(5) Uani 1 1 d . . . C15B C 1.0917(3) 0.36042(18) 0.35648(16) 0.0389(7) Uani 1 1 d . . . H15D H 1.0957 0.4089 0.3945 0.058 Uiso 1 1 calc R . . H15E H 1.1230 0.3698 0.3183 0.058 Uiso 1 1 calc R . . H15F H 1.1437 0.3219 0.3660 0.058 Uiso 1 1 calc R . . C21B C 0.7954(2) 0.32314(13) 0.48351(12) 0.0179(5) Uani 1 1 d . . . C22B C 0.7785(2) 0.38338(13) 0.54315(12) 0.0213(5) Uani 1 1 d . . . H22B H 0.6965 0.4017 0.5547 0.026 Uiso 1 1 calc R . . C23B C 0.8809(3) 0.41642(14) 0.58551(13) 0.0266(6) Uani 1 1 d . . . H23B H 0.8687 0.4570 0.6261 0.032 Uiso 1 1 calc R . . C24B C 1.0007(3) 0.39067(15) 0.56890(13) 0.0271(6) Uani 1 1 d . . . H24B H 1.0709 0.4144 0.5975 0.032 Uiso 1 1 calc R . . C25B C 1.0183(2) 0.33044(15) 0.51061(13) 0.0241(6) Uani 1 1 d . . . H25B H 1.1005 0.3122 0.4996 0.029 Uiso 1 1 calc R . . C26B C 0.9167(2) 0.29656(14) 0.46812(13) 0.0214(5) Uani 1 1 d . . . H26B H 0.9295 0.2550 0.4282 0.026 Uiso 1 1 calc R . . C31B C 0.6314(2) 0.18623(14) 0.43131(12) 0.0211(5) Uani 1 1 d . . . C32B C 0.7258(3) 0.14519(15) 0.44966(14) 0.0291(6) Uani 1 1 d . . . H32B H 0.8072 0.1681 0.4630 0.035 Uiso 1 1 calc R . . C33B C 0.7008(3) 0.07096(16) 0.44841(17) 0.0453(9) Uani 1 1 d . . . H33B H 0.7653 0.0433 0.4611 0.054 Uiso 1 1 calc R . . C34B C 0.5824(3) 0.03686(17) 0.42878(18) 0.0488(9) Uani 1 1 d . . . H34B H 0.5661 -0.0142 0.4277 0.059 Uiso 1 1 calc R . . C35B C 0.4883(3) 0.07721(16) 0.41087(15) 0.0370(7) Uani 1 1 d . . . H35B H 0.4070 0.0540 0.3977 0.044 Uiso 1 1 calc R . . C36B C 0.5125(2) 0.15157(14) 0.41208(13) 0.0253(6) Uani 1 1 d . . . H36B H 0.4474 0.1791 0.3997 0.030 Uiso 1 1 calc R . . C41B C 0.8514(2) 0.25277(15) 0.17641(13) 0.0244(6) Uani 1 1 d . . . C42B C 0.9296(3) 0.31636(16) 0.18467(14) 0.0331(7) Uani 1 1 d . . . H42B H 0.9000 0.3670 0.2064 0.040 Uiso 1 1 calc R . . C43B C 1.0497(3) 0.3072(2) 0.16180(14) 0.0392(7) Uani 1 1 d . . . H43B H 1.1019 0.3514 0.1679 0.047 Uiso 1 1 calc R . . C44B C 1.0934(3) 0.2347(2) 0.13045(16) 0.0452(8) Uani 1 1 d . . . H44B H 1.1758 0.2282 0.1145 0.054 Uiso 1 1 calc R . . C45B C 1.0171(3) 0.1713(2) 0.1223(2) 0.0580(10) Uani 1 1 d . . . H45B H 1.0474 0.1208 0.1004 0.070 Uiso 1 1 calc R . . C46B C 0.8969(3) 0.17979(17) 0.14534(17) 0.0437(8) Uani 1 1 d . . . H46B H 0.8457 0.1353 0.1398 0.052 Uiso 1 1 calc R . . C51B C 0.5926(2) 0.19723(14) 0.14967(12) 0.0212(5) Uani 1 1 d . . . C52B C 0.5209(2) 0.22210(15) 0.10640(13) 0.0256(6) Uani 1 1 d . . . H52B H 0.5272 0.2746 0.1096 0.031 Uiso 1 1 calc R . . C53B C 0.4408(3) 0.17122(15) 0.05902(13) 0.0286(6) Uani 1 1 d . . . H53B H 0.3925 0.1887 0.0298 0.034 Uiso 1 1 calc R . . C54B C 0.4307(3) 0.09466(15) 0.05410(14) 0.0307(6) Uani 1 1 d . . . H54B H 0.3753 0.0597 0.0216 0.037 Uiso 1 1 calc R . . C55B C 0.5018(3) 0.06884(15) 0.09674(13) 0.0289(6) Uani 1 1 d . . . H55B H 0.4954 0.0162 0.0932 0.035 Uiso 1 1 calc R . . C56B C 0.5819(3) 0.12010(14) 0.14438(13) 0.0257(6) Uani 1 1 d . . . H56B H 0.6299 0.1025 0.1737 0.031 Uiso 1 1 calc R . . F1 F 0.80103(17) -0.07734(11) 0.66015(9) 0.0508(5) Uani 1 1 d D A 1 F2 F 0.9756(3) -0.1245(2) 0.6035(2) 0.0550(11) Uani 0.654(5) 1 d PD A 1 F3 F 0.7923(3) -0.1363(2) 0.54951(15) 0.0815(15) Uani 0.654(5) 1 d PD A 1 F4 F 0.8174(6) -0.20588(19) 0.6136(2) 0.103(2) Uani 0.654(5) 1 d PD A 1 B1 B 0.8473(4) -0.1356(3) 0.6052(3) 0.0382(15) Uani 0.654(5) 1 d PD A 1 F2A F 0.9470(6) -0.1232(4) 0.5841(3) 0.053(3) Uiso 0.346(5) 1 d PD A 2 F3A F 0.7892(7) -0.1999(4) 0.5876(3) 0.063(2) Uiso 0.346(5) 1 d PD A 2 F4A F 0.9353(5) -0.1703(3) 0.6663(3) 0.0557(19) Uiso 0.346(5) 1 d PD A 2 B1A B 0.8658(8) -0.1429(4) 0.6234(5) 0.036(4) Uiso 0.346(5) 1 d PD A 2 F5 F 0.45353(18) 0.11493(11) -0.10291(10) 0.0453(6) Uani 0.922(4) 1 d PD B 1 F6 F 0.3463(2) 0.1012(2) -0.19709(12) 0.0811(10) Uani 0.922(4) 1 d PD B 1 F7 F 0.2633(3) 0.05579(15) -0.12445(16) 0.0854(10) Uani 0.922(4) 1 d PD B 1 F8 F 0.2809(3) 0.18513(14) -0.10219(15) 0.0781(9) Uani 0.922(4) 1 d PD B 1 B2 B 0.3356(4) 0.1151(2) -0.1302(2) 0.0389(9) Uani 0.922(4) 1 d PD B 1 F5A F 0.1785(19) 0.1166(15) -0.1626(13) 0.079(7) Uiso 0.078(4) 1 d PD B 2 F6A F 0.378(2) 0.1575(17) -0.1621(15) 0.079(7) Uiso 0.078(4) 1 d PD B 2 F7A F 0.336(3) 0.0547(13) -0.1336(15) 0.079(7) Uiso 0.078(4) 1 d PD B 2 F8A F 0.286(3) 0.1756(16) -0.0668(10) 0.079(7) Uiso 0.078(4) 1 d PD B 2 B2A B 0.2936(18) 0.1261(11) -0.1302(10) 0.079(7) Uiso 0.078(4) 1 d PD B 2 F9 F 1.1009(2) 0.46726(13) 0.71839(10) 0.0657(6) Uani 1 1 d . . . F10 F 1.10988(17) 0.50611(10) 0.82842(9) 0.0440(4) Uani 1 1 d . . . F11 F 1.28020(15) 0.45413(10) 0.77224(9) 0.0424(4) Uani 1 1 d . . . F12 F 1.10975(17) 0.37785(9) 0.76802(10) 0.0501(5) Uani 1 1 d . . . B3 B 1.1488(3) 0.45103(18) 0.77100(16) 0.0289(7) Uani 1 1 d . . . F13 F 0.3980(2) 0.49643(12) 0.28996(15) 0.0954(10) Uani 1 1 d . . . F14 F 0.34476(16) 0.37229(9) 0.27285(9) 0.0437(5) Uani 1 1 d . . . F15 F 0.3304(2) 0.41643(14) 0.18873(11) 0.0780(8) Uani 1 1 d . . . F16 F 0.19644(15) 0.45781(9) 0.26914(8) 0.0375(4) Uani 1 1 d . . . B4 B 0.3185(3) 0.4365(2) 0.25587(19) 0.0349(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1A 0.02010(18) 0.01681(17) 0.01420(19) 0.00678(14) 0.00282(14) 0.00145(13) P1A 0.0173(3) 0.0192(3) 0.0148(3) 0.0076(3) 0.0020(2) 0.0009(2) P2A 0.0237(3) 0.0185(3) 0.0139(3) 0.0063(3) 0.0027(3) 0.0016(2) N1A 0.0240(11) 0.0180(10) 0.0145(11) 0.0057(8) 0.0047(9) 0.0036(8) N2A 0.0252(11) 0.0178(10) 0.0158(11) 0.0085(8) 0.0010(9) -0.0001(8) N3A 0.0222(11) 0.0237(11) 0.0152(11) 0.0080(9) 0.0028(9) 0.0006(8) N4A 0.0254(12) 0.0234(10) 0.0137(11) 0.0075(9) 0.0003(9) 0.0016(9) C1A 0.0181(12) 0.0259(13) 0.0179(13) 0.0075(11) 0.0043(10) 0.0017(10) C2A 0.0207(13) 0.0383(15) 0.0251(15) 0.0169(12) 0.0022(11) 0.0001(11) C3A 0.0201(13) 0.0436(16) 0.0245(15) 0.0141(13) -0.0004(11) 0.0020(11) C4A 0.0182(13) 0.0319(14) 0.0280(16) 0.0058(12) 0.0008(11) -0.0011(11) C5A 0.0221(13) 0.0202(12) 0.0247(15) 0.0057(11) 0.0061(11) 0.0005(10) C6A 0.0198(12) 0.0192(11) 0.0169(13) 0.0040(10) 0.0052(10) 0.0025(9) C7A 0.0236(13) 0.0173(11) 0.0195(14) 0.0055(10) 0.0077(10) 0.0011(9) C8A 0.0340(15) 0.0166(11) 0.0201(14) 0.0082(10) 0.0008(11) 0.0024(10) C9A 0.0300(14) 0.0212(12) 0.0171(14) 0.0089(10) -0.0002(11) -0.0007(10) C10A 0.0266(14) 0.0215(12) 0.0200(14) 0.0099(11) 0.0008(11) 0.0009(10) C11A 0.0245(14) 0.0393(16) 0.0355(18) 0.0110(14) 0.0090(12) 0.0067(12) C12A 0.0299(14) 0.0243(13) 0.0218(15) 0.0070(11) 0.0080(11) -0.0002(11) C13A 0.068(2) 0.0193(14) 0.056(2) 0.0087(14) 0.0289(18) -0.0032(14) C14A 0.0304(15) 0.0297(14) 0.0146(14) 0.0090(11) -0.0028(11) 0.0038(11) C15A 0.0278(15) 0.0513(18) 0.0354(18) 0.0179(15) 0.0055(13) 0.0145(13) C21A 0.0214(12) 0.0190(11) 0.0144(13) 0.0095(10) 0.0027(10) 0.0039(9) C22A 0.0239(13) 0.0214(12) 0.0221(14) 0.0081(11) 0.0003(11) 0.0005(10) C23A 0.0372(16) 0.0247(13) 0.0180(14) 0.0040(11) 0.0023(12) 0.0057(11) C24A 0.0326(15) 0.0339(15) 0.0220(15) 0.0139(12) 0.0111(12) 0.0138(12) C25A 0.0206(13) 0.0343(14) 0.0253(15) 0.0179(12) 0.0028(11) 0.0031(11) C26A 0.0223(13) 0.0205(12) 0.0164(13) 0.0084(10) 0.0001(10) 0.0011(9) C31A 0.0245(13) 0.0205(12) 0.0152(13) 0.0068(10) 0.0018(10) 0.0033(10) C32A 0.0255(14) 0.0257(13) 0.0332(16) 0.0138(12) 0.0054(12) 0.0017(11) C33A 0.0387(17) 0.0295(15) 0.050(2) 0.0234(14) 0.0112(15) 0.0010(12) C34A 0.056(2) 0.0255(14) 0.046(2) 0.0196(14) 0.0063(16) 0.0118(13) C35A 0.051(2) 0.0406(17) 0.049(2) 0.0227(16) 0.0244(16) 0.0279(15) C36A 0.0386(17) 0.0393(16) 0.0374(18) 0.0227(14) 0.0181(14) 0.0169(13) C41A 0.0238(13) 0.0298(13) 0.0190(14) 0.0141(11) 0.0019(11) 0.0009(10) C42A 0.0355(16) 0.0377(15) 0.0169(14) 0.0115(12) 0.0027(12) 0.0107(12) C43A 0.0311(16) 0.0551(19) 0.0288(17) 0.0233(15) 0.0060(13) 0.0133(14) C44A 0.0256(15) 0.0542(19) 0.052(2) 0.0351(17) -0.0071(14) -0.0061(14) C45A 0.0442(18) 0.0332(16) 0.046(2) 0.0196(15) -0.0168(15) -0.0129(13) C46A 0.0340(16) 0.0263(14) 0.0379(18) 0.0143(13) -0.0063(13) -0.0043(11) C51A 0.0234(13) 0.0223(12) 0.0110(12) 0.0042(10) -0.0002(10) 0.0045(10) C52A 0.0250(13) 0.0249(13) 0.0170(14) 0.0081(11) 0.0009(10) 0.0031(10) C53A 0.0237(13) 0.0344(14) 0.0179(14) 0.0093(12) 0.0034(11) 0.0015(11) C54A 0.0309(15) 0.0304(14) 0.0186(14) 0.0017(11) 0.0014(11) 0.0080(11) C55A 0.0438(17) 0.0237(13) 0.0243(16) 0.0058(12) 0.0024(13) 0.0058(12) C56A 0.0365(15) 0.0226(13) 0.0206(15) 0.0059(11) 0.0046(12) 0.0018(11) Fe1B 0.02331(19) 0.01516(16) 0.01514(19) 0.00565(14) -0.00082(14) 0.00178(13) P1B 0.0197(3) 0.0162(3) 0.0163(3) 0.0069(3) -0.0005(2) 0.0023(2) P2B 0.0284(3) 0.0174(3) 0.0151(3) 0.0059(3) -0.0007(3) 0.0015(3) N1B 0.0273(11) 0.0150(9) 0.0160(11) 0.0061(8) -0.0036(9) -0.0006(8) N2B 0.0279(12) 0.0166(10) 0.0174(11) 0.0068(9) -0.0004(9) 0.0021(8) N3B 0.0287(12) 0.0217(11) 0.0184(12) 0.0057(9) -0.0044(9) 0.0015(9) N4B 0.0286(12) 0.0213(10) 0.0137(11) 0.0066(9) 0.0016(9) 0.0018(9) C1B 0.0201(12) 0.0185(11) 0.0193(14) 0.0060(10) -0.0016(10) 0.0003(9) C2B 0.0250(13) 0.0280(13) 0.0238(15) 0.0119(12) -0.0001(11) 0.0013(10) C3B 0.0237(14) 0.0307(14) 0.0274(16) 0.0082(12) 0.0050(11) 0.0010(11) C4B 0.0231(13) 0.0237(13) 0.0318(16) 0.0040(12) 0.0021(12) 0.0040(10) C5B 0.0236(13) 0.0194(12) 0.0300(16) 0.0076(11) -0.0032(11) 0.0017(10) C6B 0.0200(12) 0.0158(11) 0.0184(13) 0.0027(10) -0.0033(10) -0.0011(9) C7B 0.0260(13) 0.0144(11) 0.0211(14) 0.0060(10) -0.0054(11) 0.0017(9) C8B 0.0334(14) 0.0170(11) 0.0201(14) 0.0087(10) -0.0005(11) -0.0013(10) C9B 0.0369(15) 0.0220(12) 0.0183(14) 0.0085(11) 0.0006(11) 0.0047(11) C10B 0.0306(15) 0.0186(12) 0.0191(14) 0.0077(10) 0.0033(11) 0.0026(10) C11B 0.0286(15) 0.0318(15) 0.0388(18) 0.0111(13) -0.0041(13) -0.0021(12) C12B 0.0400(17) 0.0256(14) 0.0289(17) 0.0022(12) -0.0137(13) 0.0059(12) C13B 0.083(3) 0.0253(16) 0.077(3) -0.0057(17) -0.041(2) 0.0243(17) C14B 0.0309(15) 0.0251(13) 0.0186(14) 0.0112(11) 0.0048(11) 0.0013(11) C15B 0.0300(16) 0.0455(18) 0.046(2) 0.0221(16) 0.0028(14) -0.0086(13) C21B 0.0217(12) 0.0181(11) 0.0153(13) 0.0080(10) -0.0006(10) 0.0003(9) C22B 0.0266(13) 0.0187(12) 0.0209(14) 0.0092(10) 0.0052(11) 0.0034(10) C23B 0.0418(16) 0.0194(12) 0.0164(14) 0.0040(11) 0.0017(12) -0.0047(11) C24B 0.0291(14) 0.0330(14) 0.0199(14) 0.0114(12) -0.0051(11) -0.0122(11) C25B 0.0209(13) 0.0316(14) 0.0221(15) 0.0126(12) -0.0009(11) -0.0038(10) C26B 0.0254(13) 0.0215(12) 0.0185(14) 0.0085(10) 0.0030(10) 0.0018(10) C31B 0.0265(13) 0.0198(12) 0.0183(14) 0.0084(10) -0.0010(10) -0.0006(10) C32B 0.0282(14) 0.0261(13) 0.0359(17) 0.0155(13) -0.0079(12) -0.0003(11) C33B 0.0458(19) 0.0284(15) 0.069(3) 0.0282(16) -0.0152(17) 0.0015(13) C34B 0.056(2) 0.0270(15) 0.071(3) 0.0281(17) -0.0140(18) -0.0105(14) C35B 0.0357(16) 0.0316(15) 0.046(2) 0.0183(14) -0.0111(14) -0.0128(12) C36B 0.0263(14) 0.0259(13) 0.0254(15) 0.0118(11) -0.0045(11) -0.0026(10) C41B 0.0302(14) 0.0271(13) 0.0169(14) 0.0094(11) -0.0025(11) 0.0007(11) C42B 0.0447(17) 0.0329(15) 0.0232(16) 0.0114(13) 0.0075(13) -0.0035(13) C43B 0.0393(17) 0.058(2) 0.0228(16) 0.0183(15) 0.0024(13) -0.0108(15) C44B 0.0268(16) 0.075(2) 0.038(2) 0.0247(18) -0.0001(14) 0.0039(16) C45B 0.0380(19) 0.050(2) 0.073(3) 0.0059(19) 0.0109(18) 0.0167(16) C46B 0.0343(17) 0.0300(16) 0.057(2) 0.0031(15) 0.0063(15) 0.0054(13) C51B 0.0266(13) 0.0214(12) 0.0135(13) 0.0034(10) 0.0038(10) -0.0003(10) C52B 0.0335(15) 0.0260(13) 0.0186(14) 0.0097(11) -0.0011(11) -0.0024(11) C53B 0.0330(15) 0.0332(14) 0.0200(15) 0.0102(12) -0.0007(12) -0.0007(12) C54B 0.0350(16) 0.0305(14) 0.0228(15) 0.0051(12) 0.0017(12) -0.0118(12) C55B 0.0403(16) 0.0220(13) 0.0236(15) 0.0071(11) 0.0049(12) -0.0045(11) C56B 0.0346(15) 0.0239(13) 0.0189(14) 0.0081(11) 0.0020(11) 0.0017(11) F1 0.0504(11) 0.0518(11) 0.0417(12) 0.0046(9) 0.0135(9) 0.0196(9) F2 0.0286(17) 0.067(2) 0.045(2) -0.0103(18) -0.0038(17) 0.0095(15) F3 0.048(2) 0.151(4) 0.029(2) 0.011(2) 0.0022(15) 0.016(2) F4 0.210(6) 0.043(2) 0.075(3) 0.036(2) 0.079(4) 0.025(3) B1 0.032(3) 0.032(3) 0.045(4) 0.007(3) 0.004(3) 0.009(2) F1A 0.0504(11) 0.0518(11) 0.0417(12) 0.0046(9) 0.0135(9) 0.0196(9) F5 0.0471(12) 0.0448(12) 0.0388(13) 0.0100(9) -0.0127(9) -0.0022(9) F6 0.0692(17) 0.132(3) 0.0408(16) 0.0298(16) -0.0063(13) 0.0253(16) F7 0.0547(16) 0.0703(17) 0.135(3) 0.0417(17) 0.0034(17) -0.0217(13) F8 0.0796(19) 0.0549(15) 0.095(2) 0.0188(15) 0.0134(17) 0.0270(13) B2 0.040(2) 0.033(2) 0.041(2) 0.0092(18) -0.0034(18) -0.0004(16) F9 0.0775(15) 0.0874(16) 0.0403(12) 0.0362(12) -0.0238(11) -0.0180(12) F10 0.0514(11) 0.0371(9) 0.0399(11) 0.0085(8) 0.0112(9) -0.0016(8) F11 0.0345(10) 0.0434(10) 0.0450(11) 0.0106(9) 0.0047(8) -0.0071(8) F12 0.0453(11) 0.0283(9) 0.0753(15) 0.0159(9) 0.0134(10) -0.0082(8) B3 0.0318(17) 0.0296(16) 0.0263(18) 0.0115(14) 0.0017(14) -0.0066(13) F13 0.0603(14) 0.0488(13) 0.192(3) 0.0691(16) -0.0604(17) -0.0211(11) F14 0.0441(10) 0.0341(9) 0.0633(13) 0.0309(9) -0.0060(9) 0.0053(8) F15 0.0885(17) 0.1054(19) 0.0688(16) 0.0600(15) 0.0536(13) 0.0502(14) F16 0.0387(10) 0.0357(9) 0.0413(11) 0.0164(8) 0.0121(8) 0.0108(7) B4 0.0298(17) 0.0369(18) 0.049(2) 0.0292(17) 0.0026(16) 0.0073(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1A N4A 1.907(2) . ? Fe1A N2A 1.922(2) . ? Fe1A N3A 1.932(2) . ? Fe1A N1A 1.9724(19) . ? Fe1A P1A 2.2732(8) . ? Fe1A P2A 2.3044(8) . ? P1A C1A 1.821(2) . ? P1A C21A 1.822(2) . ? P1A C31A 1.826(2) . ? P2A C51A 1.821(2) . ? P2A C41A 1.828(3) . ? P2A C9A 1.829(2) . ? N1A C7A 1.279(3) . ? N1A C8A 1.485(3) . ? N2A C10A 1.142(3) . ? N3A C12A 1.132(3) . ? N4A C14A 1.139(3) . ? C1A C2A 1.399(3) . ? C1A C6A 1.403(3) . ? C2A C3A 1.390(4) . ? C2A H2AA 0.9500 . ? C3A C4A 1.384(4) . ? C3A H3AA 0.9500 . ? C4A C5A 1.377(4) . ? C4A H4AA 0.9500 . ? C5A C6A 1.399(3) . ? C5A H5AA 0.9500 . ? C6A C7A 1.469(3) . ? C7A H7AA 0.9500 . ? C8A C9A 1.523(3) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C9A H9AA 0.9900 . ? C9A H9AB 0.9900 . ? C10A C11A 1.457(4) . ? C11A H11A 0.9800 . ? C11A H11B 0.9800 . ? C11A H11C 0.9800 . ? C12A C13A 1.462(3) . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C14A C15A 1.461(4) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C21A C22A 1.395(3) . ? C21A C26A 1.401(3) . ? C22A C23A 1.387(4) . ? C22A H22A 0.9500 . ? C23A C24A 1.378(4) . ? C23A H23A 0.9500 . ? C24A C25A 1.389(4) . ? C24A H24A 0.9500 . ? C25A C26A 1.382(3) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C31A C32A 1.389(3) . ? C31A C36A 1.390(4) . ? C32A C33A 1.382(3) . ? C32A H32A 0.9500 . ? C33A C34A 1.375(4) . ? C33A H33A 0.9500 . ? C34A C35A 1.381(4) . ? C34A H34A 0.9500 . ? C35A C36A 1.379(4) . ? C35A H35A 0.9500 . ? C36A H36A 0.9500 . ? C41A C46A 1.392(4) . ? C41A C42A 1.397(4) . ? C42A C43A 1.387(4) . ? C42A H42A 0.9500 . ? C43A C44A 1.372(4) . ? C43A H43A 0.9500 . ? C44A C45A 1.375(4) . ? C44A H44A 0.9500 . ? C45A C46A 1.394(4) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? C51A C52A 1.393(3) . ? C51A C56A 1.397(3) . ? C52A C53A 1.386(3) . ? C52A H52A 0.9500 . ? C53A C54A 1.377(4) . ? C53A H53A 0.9500 . ? C54A C55A 1.385(4) . ? C54A H54A 0.9500 . ? C55A C56A 1.384(4) . ? C55A H55A 0.9500 . ? C56A H56A 0.9500 . ? Fe1B N4B 1.912(2) . ? Fe1B N2B 1.922(2) . ? Fe1B N3B 1.936(2) . ? Fe1B N1B 1.9675(19) . ? Fe1B P1B 2.2689(8) . ? Fe1B P2B 2.2804(8) . ? P1B C31B 1.821(2) . ? P1B C1B 1.823(2) . ? P1B C21B 1.827(2) . ? P2B C41B 1.818(3) . ? P2B C51B 1.822(3) . ? P2B C9B 1.824(2) . ? N1B C7B 1.282(3) . ? N1B C8B 1.487(3) . ? N2B C10B 1.140(3) . ? N3B C12B 1.134(3) . ? N4B C14B 1.139(3) . ? C1B C2B 1.395(3) . ? C1B C6B 1.406(3) . ? C2B C3B 1.389(4) . ? C2B H2BA 0.9500 . ? C3B C4B 1.383(4) . ? C3B H3BA 0.9500 . ? C4B C5B 1.378(4) . ? C4B H4BA 0.9500 . ? C5B C6B 1.397(3) . ? C5B H5BA 0.9500 . ? C6B C7B 1.471(3) . ? C7B H7BA 0.9500 . ? C8B C9B 1.524(3) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C9B H9BA 0.9900 . ? C9B H9BB 0.9900 . ? C10B C11B 1.454(4) . ? C11B H11D 0.9800 . ? C11B H11E 0.9800 . ? C11B H11F 0.9800 . ? C12B C13B 1.457(4) . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C14B C15B 1.455(4) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C21B C26B 1.397(3) . ? C21B C22B 1.399(3) . ? C22B C23B 1.387(4) . ? C22B H22B 0.9500 . ? C23B C24B 1.382(4) . ? C23B H23B 0.9500 . ? C24B C25B 1.381(4) . ? C24B H24B 0.9500 . ? C25B C26B 1.385(3) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C31B C36B 1.394(3) . ? C31B C32B 1.394(3) . ? C32B C33B 1.386(4) . ? C32B H32B 0.9500 . ? C33B C34B 1.386(4) . ? C33B H33B 0.9500 . ? C34B C35B 1.380(4) . ? C34B H34B 0.9500 . ? C35B C36B 1.387(3) . ? C35B H35B 0.9500 . ? C36B H36B 0.9500 . ? C41B C46B 1.379(4) . ? C41B C42B 1.388(4) . ? C42B C43B 1.381(4) . ? C42B H42B 0.9500 . ? C43B C44B 1.366(5) . ? C43B H43B 0.9500 . ? C44B C45B 1.374(5) . ? C44B H44B 0.9500 . ? C45B C46B 1.384(4) . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? C51B C56B 1.393(3) . ? C51B C52B 1.395(4) . ? C52B C53B 1.380(4) . ? C52B H52B 0.9500 . ? C53B C54B 1.384(4) . ? C53B H53B 0.9500 . ? C54B C55B 1.391(4) . ? C54B H54B 0.9500 . ? C55B C56B 1.386(4) . ? C55B H55B 0.9500 . ? C56B H56B 0.9500 . ? F1 B1 1.406(5) . ? F2 B1 1.383(5) . ? F3 B1 1.325(8) . ? F4 B1 1.411(8) . ? F2A B1A 1.375(6) . ? F3A B1A 1.317(9) . ? F4A B1A 1.405(9) . ? F5 B2 1.369(4) . ? F6 B2 1.400(5) . ? F7 B2 1.379(4) . ? F8 B2 1.367(4) . ? F5A B2A 1.368(7) . ? F6A B2A 1.399(7) . ? F7A B2A 1.378(6) . ? F8A B2A 1.366(6) . ? F9 B3 1.368(4) . ? F10 B3 1.385(4) . ? F11 B3 1.399(4) . ? F12 B3 1.390(3) . ? F13 B4 1.358(4) . ? F14 B4 1.392(3) . ? F15 B4 1.390(4) . ? F16 B4 1.373(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4A Fe1A N2A 176.05(8) . . ? N4A Fe1A N3A 89.17(9) . . ? N2A Fe1A N3A 92.18(8) . . ? N4A Fe1A N1A 90.45(8) . . ? N2A Fe1A N1A 88.16(8) . . ? N3A Fe1A N1A 179.29(9) . . ? N4A Fe1A P1A 93.31(6) . . ? N2A Fe1A P1A 90.39(6) . . ? N3A Fe1A P1A 90.80(6) . . ? N1A Fe1A P1A 89.82(6) . . ? N4A Fe1A P2A 89.71(6) . . ? N2A Fe1A P2A 86.48(6) . . ? N3A Fe1A P2A 94.64(6) . . ? N1A Fe1A P2A 84.76(6) . . ? P1A Fe1A P2A 173.82(3) . . ? C1A P1A C21A 104.43(11) . . ? C1A P1A C31A 103.71(11) . . ? C21A P1A C31A 104.61(11) . . ? C1A P1A Fe1A 109.26(8) . . ? C21A P1A Fe1A 116.79(8) . . ? C31A P1A Fe1A 116.63(8) . . ? C51A P2A C41A 104.94(12) . . ? C51A P2A C9A 106.82(12) . . ? C41A P2A C9A 105.60(12) . . ? C51A P2A Fe1A 116.95(8) . . ? C41A P2A Fe1A 120.97(8) . . ? C9A P2A Fe1A 100.09(8) . . ? C7A N1A C8A 114.5(2) . . ? C7A N1A Fe1A 130.00(17) . . ? C8A N1A Fe1A 114.88(15) . . ? C10A N2A Fe1A 168.44(19) . . ? C12A N3A Fe1A 175.4(2) . . ? C14A N4A Fe1A 178.0(2) . . ? C2A C1A C6A 118.9(2) . . ? C2A C1A P1A 120.96(18) . . ? C6A C1A P1A 120.09(19) . . ? C3A C2A C1A 121.1(2) . . ? C3A C2A H2AA 119.5 . . ? C1A C2A H2AA 119.5 . . ? C4A C3A C2A 119.8(2) . . ? C4A C3A H3AA 120.1 . . ? C2A C3A H3AA 120.1 . . ? C5A C4A C3A 119.7(2) . . ? C5A C4A H4AA 120.1 . . ? C3A C4A H4AA 120.1 . . ? C4A C5A C6A 121.5(2) . . ? C4A C5A H5AA 119.2 . . ? C6A C5A H5AA 119.2 . . ? C5A C6A C1A 119.0(2) . . ? C5A C6A C7A 114.9(2) . . ? C1A C6A C7A 126.0(2) . . ? N1A C7A C6A 128.7(2) . . ? N1A C7A H7AA 115.6 . . ? C6A C7A H7AA 115.6 . . ? N1A C8A C9A 109.08(19) . . ? N1A C8A H8AA 109.9 . . ? C9A C8A H8AA 109.9 . . ? N1A C8A H8AB 109.9 . . ? C9A C8A H8AB 109.9 . . ? H8AA C8A H8AB 108.3 . . ? C8A C9A P2A 107.77(16) . . ? C8A C9A H9AA 110.2 . . ? P2A C9A H9AA 110.2 . . ? C8A C9A H9AB 110.2 . . ? P2A C9A H9AB 110.2 . . ? H9AA C9A H9AB 108.5 . . ? N2A C10A C11A 175.7(3) . . ? C10A C11A H11A 109.5 . . ? C10A C11A H11B 109.5 . . ? H11A C11A H11B 109.5 . . ? C10A C11A H11C 109.5 . . ? H11A C11A H11C 109.5 . . ? H11B C11A H11C 109.5 . . ? N3A C12A C13A 178.8(3) . . ? C12A C13A H13A 109.5 . . ? C12A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C12A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? N4A C14A C15A 177.5(3) . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C22A C21A C26A 118.8(2) . . ? C22A C21A P1A 122.51(18) . . ? C26A C21A P1A 118.65(18) . . ? C23A C22A C21A 120.2(2) . . ? C23A C22A H22A 119.9 . . ? C21A C22A H22A 119.9 . . ? C24A C23A C22A 120.6(3) . . ? C24A C23A H23A 119.7 . . ? C22A C23A H23A 119.7 . . ? C23A C24A C25A 119.8(2) . . ? C23A C24A H24A 120.1 . . ? C25A C24A H24A 120.1 . . ? C26A C25A C24A 120.2(2) . . ? C26A C25A H25A 119.9 . . ? C24A C25A H25A 119.9 . . ? C25A C26A C21A 120.3(2) . . ? C25A C26A H26A 119.8 . . ? C21A C26A H26A 119.8 . . ? C32A C31A C36A 118.8(2) . . ? C32A C31A P1A 121.41(19) . . ? C36A C31A P1A 119.82(19) . . ? C33A C32A C31A 120.4(2) . . ? C33A C32A H32A 119.8 . . ? C31A C32A H32A 119.8 . . ? C34A C33A C32A 120.5(3) . . ? C34A C33A H33A 119.8 . . ? C32A C33A H33A 119.8 . . ? C33A C34A C35A 119.6(3) . . ? C33A C34A H34A 120.2 . . ? C35A C34A H34A 120.2 . . ? C36A C35A C34A 120.4(3) . . ? C36A C35A H35A 119.8 . . ? C34A C35A H35A 119.8 . . ? C35A C36A C31A 120.4(3) . . ? C35A C36A H36A 119.8 . . ? C31A C36A H36A 119.8 . . ? C46A C41A C42A 118.7(2) . . ? C46A C41A P2A 121.7(2) . . ? C42A C41A P2A 119.7(2) . . ? C43A C42A C41A 120.5(3) . . ? C43A C42A H42A 119.7 . . ? C41A C42A H42A 119.7 . . ? C44A C43A C42A 120.3(3) . . ? C44A C43A H43A 119.9 . . ? C42A C43A H43A 119.9 . . ? C43A C44A C45A 120.0(3) . . ? C43A C44A H44A 120.0 . . ? C45A C44A H44A 120.0 . . ? C44A C45A C46A 120.5(3) . . ? C44A C45A H45A 119.8 . . ? C46A C45A H45A 119.8 . . ? C41A C46A C45A 120.0(3) . . ? C41A C46A H46A 120.0 . . ? C45A C46A H46A 120.0 . . ? C52A C51A C56A 119.1(2) . . ? C52A C51A P2A 121.31(18) . . ? C56A C51A P2A 119.51(19) . . ? C53A C52A C51A 120.2(2) . . ? C53A C52A H52A 119.9 . . ? C51A C52A H52A 119.9 . . ? C54A C53A C52A 120.2(2) . . ? C54A C53A H53A 119.9 . . ? C52A C53A H53A 119.9 . . ? C53A C54A C55A 120.2(3) . . ? C53A C54A H54A 119.9 . . ? C55A C54A H54A 119.9 . . ? C56A C55A C54A 119.9(2) . . ? C56A C55A H55A 120.0 . . ? C54A C55A H55A 120.0 . . ? C55A C56A C51A 120.3(2) . . ? C55A C56A H56A 119.9 . . ? C51A C56A H56A 119.9 . . ? N4B Fe1B N2B 175.68(9) . . ? N4B Fe1B N3B 88.65(9) . . ? N2B Fe1B N3B 93.06(9) . . ? N4B Fe1B N1B 89.12(8) . . ? N2B Fe1B N1B 89.04(8) . . ? N3B Fe1B N1B 177.10(9) . . ? N4B Fe1B P1B 94.49(6) . . ? N2B Fe1B P1B 89.45(6) . . ? N3B Fe1B P1B 90.96(7) . . ? N1B Fe1B P1B 91.06(6) . . ? N4B Fe1B P2B 89.20(6) . . ? N2B Fe1B P2B 86.73(6) . . ? N3B Fe1B P2B 93.61(7) . . ? N1B Fe1B P2B 84.51(6) . . ? P1B Fe1B P2B 174.20(3) . . ? C31B P1B C1B 104.19(11) . . ? C31B P1B C21B 105.72(11) . . ? C1B P1B C21B 105.30(11) . . ? C31B P1B Fe1B 112.78(9) . . ? C1B P1B Fe1B 109.70(8) . . ? C21B P1B Fe1B 118.04(8) . . ? C41B P2B C51B 105.35(12) . . ? C41B P2B C9B 107.18(12) . . ? C51B P2B C9B 106.36(12) . . ? C41B P2B Fe1B 117.09(8) . . ? C51B P2B Fe1B 118.92(8) . . ? C9B P2B Fe1B 100.84(9) . . ? C7B N1B C8B 114.7(2) . . ? C7B N1B Fe1B 129.61(16) . . ? C8B N1B Fe1B 115.29(16) . . ? C10B N2B Fe1B 169.4(2) . . ? C12B N3B Fe1B 174.9(2) . . ? C14B N4B Fe1B 178.9(2) . . ? C2B C1B C6B 119.1(2) . . ? C2B C1B P1B 120.73(18) . . ? C6B C1B P1B 120.16(19) . . ? C3B C2B C1B 120.8(2) . . ? C3B C2B H2BA 119.6 . . ? C1B C2B H2BA 119.6 . . ? C4B C3B C2B 120.0(3) . . ? C4B C3B H3BA 120.0 . . ? C2B C3B H3BA 120.0 . . ? C5B C4B C3B 119.8(2) . . ? C5B C4B H4BA 120.1 . . ? C3B C4B H4BA 120.1 . . ? C4B C5B C6B 121.3(2) . . ? C4B C5B H5BA 119.3 . . ? C6B C5B H5BA 119.3 . . ? C5B C6B C1B 119.0(2) . . ? C5B C6B C7B 114.5(2) . . ? C1B C6B C7B 126.4(2) . . ? N1B C7B C6B 129.0(2) . . ? N1B C7B H7BA 115.5 . . ? C6B C7B H7BA 115.5 . . ? N1B C8B C9B 108.34(19) . . ? N1B C8B H8BA 110.0 . . ? C9B C8B H8BA 110.0 . . ? N1B C8B H8BB 110.0 . . ? C9B C8B H8BB 110.0 . . ? H8BA C8B H8BB 108.4 . . ? C8B C9B P2B 107.52(17) . . ? C8B C9B H9BA 110.2 . . ? P2B C9B H9BA 110.2 . . ? C8B C9B H9BB 110.2 . . ? P2B C9B H9BB 110.2 . . ? H9BA C9B H9BB 108.5 . . ? N2B C10B C11B 176.2(3) . . ? C10B C11B H11D 109.5 . . ? C10B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? C10B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? N3B C12B C13B 179.8(4) . . ? C12B C13B H13D 109.5 . . ? C12B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C12B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? N4B C14B C15B 177.8(3) . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C26B C21B C22B 118.7(2) . . ? C26B C21B P1B 118.03(19) . . ? C22B C21B P1B 123.24(19) . . ? C23B C22B C21B 120.3(2) . . ? C23B C22B H22B 119.9 . . ? C21B C22B H22B 119.9 . . ? C24B C23B C22B 120.3(2) . . ? C24B C23B H23B 119.8 . . ? C22B C23B H23B 119.8 . . ? C25B C24B C23B 119.9(2) . . ? C25B C24B H24B 120.0 . . ? C23B C24B H24B 120.0 . . ? C24B C25B C26B 120.3(2) . . ? C24B C25B H25B 119.8 . . ? C26B C25B H25B 119.8 . . ? C25B C26B C21B 120.5(2) . . ? C25B C26B H26B 119.8 . . ? C21B C26B H26B 119.8 . . ? C36B C31B C32B 119.0(2) . . ? C36B C31B P1B 119.94(18) . . ? C32B C31B P1B 120.67(19) . . ? C33B C32B C31B 120.1(3) . . ? C33B C32B H32B 120.0 . . ? C31B C32B H32B 120.0 . . ? C34B C33B C32B 120.4(3) . . ? C34B C33B H33B 119.8 . . ? C32B C33B H33B 119.8 . . ? C35B C34B C33B 119.9(3) . . ? C35B C34B H34B 120.1 . . ? C33B C34B H34B 120.1 . . ? C34B C35B C36B 120.1(3) . . ? C34B C35B H35B 120.0 . . ? C36B C35B H35B 120.0 . . ? C35B C36B C31B 120.6(2) . . ? C35B C36B H36B 119.7 . . ? C31B C36B H36B 119.7 . . ? C46B C41B C42B 118.4(3) . . ? C46B C41B P2B 120.3(2) . . ? C42B C41B P2B 121.1(2) . . ? C43B C42B C41B 121.1(3) . . ? C43B C42B H42B 119.4 . . ? C41B C42B H42B 119.4 . . ? C44B C43B C42B 120.1(3) . . ? C44B C43B H43B 120.0 . . ? C42B C43B H43B 120.0 . . ? C43B C44B C45B 119.3(3) . . ? C43B C44B H44B 120.3 . . ? C45B C44B H44B 120.3 . . ? C44B C45B C46B 121.1(3) . . ? C44B C45B H45B 119.5 . . ? C46B C45B H45B 119.5 . . ? C41B C46B C45B 120.0(3) . . ? C41B C46B H46B 120.0 . . ? C45B C46B H46B 120.0 . . ? C56B C51B C52B 118.9(2) . . ? C56B C51B P2B 120.39(19) . . ? C52B C51B P2B 120.73(19) . . ? C53B C52B C51B 120.7(2) . . ? C53B C52B H52B 119.7 . . ? C51B C52B H52B 119.7 . . ? C52B C53B C54B 120.0(3) . . ? C52B C53B H53B 120.0 . . ? C54B C53B H53B 120.0 . . ? C53B C54B C55B 120.0(2) . . ? C53B C54B H54B 120.0 . . ? C55B C54B H54B 120.0 . . ? C56B C55B C54B 119.8(2) . . ? C56B C55B H55B 120.1 . . ? C54B C55B H55B 120.1 . . ? C55B C56B C51B 120.5(2) . . ? C55B C56B H56B 119.7 . . ? C51B C56B H56B 119.7 . . ? F3 B1 F2 109.2(6) . . ? F3 B1 F1 112.1(5) . . ? F2 B1 F1 109.5(4) . . ? F3 B1 F4 108.8(4) . . ? F2 B1 F4 112.1(6) . . ? F1 B1 F4 105.2(5) . . ? F3A B1A F2A 110.3(8) . . ? F3A B1A F4A 106.8(5) . . ? F2A B1A F4A 109.1(7) . . ? F8 B2 F5 111.3(3) . . ? F8 B2 F7 111.4(3) . . ? F5 B2 F7 109.6(3) . . ? F8 B2 F6 108.3(3) . . ? F5 B2 F6 108.2(3) . . ? F7 B2 F6 107.9(3) . . ? F8A B2A F5A 110.2(8) . . ? F8A B2A F7A 111.9(8) . . ? F5A B2A F7A 108.9(8) . . ? F8A B2A F6A 109.0(8) . . ? F5A B2A F6A 108.6(8) . . ? F7A B2A F6A 108.1(8) . . ? F9 B3 F10 109.3(3) . . ? F9 B3 F12 111.4(3) . . ? F10 B3 F12 109.4(2) . . ? F9 B3 F11 109.7(2) . . ? F10 B3 F11 108.2(2) . . ? F12 B3 F11 108.7(2) . . ? F13 B4 F16 109.7(3) . . ? F13 B4 F15 110.8(3) . . ? F16 B4 F15 107.5(3) . . ? F13 B4 F14 110.1(3) . . ? F16 B4 F14 110.0(2) . . ? F15 B4 F14 108.8(3) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.65 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.822 _refine_diff_density_min -0.658 _refine_diff_density_rms 0.067 _iucr_refine_instructions_details ; TITL mo_6a_0m in P-1 CELL 0.71073 10.6495 18.4914 21.8322 110.891 92.273 90.535 ZERR 4.00 0.0017 0.0026 0.0033 0.003 0.004 0.003 LATT 1 SFAC C H N B F P FE UNIT 156 152 16 8 32 8 4 TEMP -126.150 SIZE 0.050 0.070 0.200 ACTA L.S. 4 FMAP 2 PLAN 20 HTAB BOND $H EXYZ F1 F1A EADP F1 F1A WGHT 0.043800 2.082000 FVAR 0.09790 0.65404 0.92170 0.07938 FE1A 7 0.761787 0.261703 0.814559 11.00000 0.02010 0.01681 = 0.01420 0.00678 0.00282 0.00145 P1A 6 0.801859 0.273535 0.920799 11.00000 0.01727 0.01916 = 0.01475 0.00765 0.00200 0.00094 P2A 6 0.738670 0.259276 0.708443 11.00000 0.02373 0.01853 = 0.01389 0.00632 0.00273 0.00158 N1A 3 0.824864 0.368794 0.835211 11.00000 0.02403 0.01801 = 0.01445 0.00567 0.00469 0.00356 N2A 3 0.929932 0.227577 0.793724 11.00000 0.02523 0.01783 = 0.01578 0.00850 0.00102 -0.00011 N3A 3 0.698629 0.156916 0.793472 11.00000 0.02224 0.02366 = 0.01521 0.00796 0.00281 0.00058 N4A 3 0.594472 0.297413 0.829942 11.00000 0.02536 0.02337 = 0.01374 0.00755 0.00033 0.00160 C1A 1 0.946871 0.330055 0.951502 11.00000 0.01811 0.02593 = 0.01785 0.00747 0.00434 0.00169 C2A 1 1.019497 0.321659 1.003271 11.00000 0.02066 0.03834 = 0.02514 0.01686 0.00222 0.00012 AFIX 43 H2AA 2 0.993876 0.284930 1.021866 11.00000 -1.20000 AFIX 0 C3A 1 1.128513 0.366175 1.027934 11.00000 0.02006 0.04355 = 0.02449 0.01414 -0.00038 0.00203 AFIX 43 H3AA 2 1.177056 0.359655 1.062972 11.00000 -1.20000 AFIX 0 C4A 1 1.166110 0.420047 1.001265 11.00000 0.01824 0.03194 = 0.02799 0.00576 0.00084 -0.00107 AFIX 43 H4AA 2 1.240843 0.450388 1.017724 11.00000 -1.20000 AFIX 0 C5A 1 1.094743 0.429465 0.950791 11.00000 0.02209 0.02017 = 0.02471 0.00567 0.00608 0.00054 AFIX 43 H5AA 2 1.120944 0.466719 0.932880 11.00000 -1.20000 AFIX 0 C6A 1 0.984525 0.385454 0.925256 11.00000 0.01979 0.01921 = 0.01689 0.00396 0.00524 0.00248 C7A 1 0.914184 0.406454 0.875057 11.00000 0.02361 0.01732 = 0.01953 0.00547 0.00771 0.00105 AFIX 43 H7AA 2 0.938254 0.454468 0.871727 11.00000 -1.20000 AFIX 0 C8A 1 0.772551 0.408097 0.791557 11.00000 0.03397 0.01664 = 0.02005 0.00824 0.00082 0.00242 AFIX 23 H8AA 2 0.815165 0.459190 0.802110 11.00000 -1.20000 H8AB 2 0.681670 0.416453 0.798296 11.00000 -1.20000 AFIX 0 C9A 1 0.792443 0.357837 0.720475 11.00000 0.02997 0.02124 = 0.01715 0.00893 -0.00016 -0.00070 AFIX 23 H9AA 2 0.882561 0.358355 0.711075 11.00000 -1.20000 H9AB 2 0.744018 0.377815 0.690493 11.00000 -1.20000 AFIX 0 C10A 1 1.027057 0.212205 0.773089 11.00000 0.02656 0.02147 = 0.01999 0.00989 0.00081 0.00090 C11A 1 1.146959 0.192514 0.742065 11.00000 0.02450 0.03927 = 0.03553 0.01096 0.00904 0.00673 AFIX 137 H11A 2 1.133761 0.150307 0.699585 11.00000 -1.50000 H11B 2 1.204741 0.176035 0.770350 11.00000 -1.50000 H11C 2 1.183014 0.237956 0.735395 11.00000 -1.50000 AFIX 0 C12A 1 0.660841 0.096673 0.785525 11.00000 0.02992 0.02431 = 0.02179 0.00697 0.00803 -0.00016 C13A 1 0.614737 0.018405 0.775574 11.00000 0.06762 0.01935 = 0.05588 0.00869 0.02889 -0.00324 AFIX 137 H13A 2 0.656519 -0.018925 0.738700 11.00000 -1.50000 H13B 2 0.523743 0.014833 0.765935 11.00000 -1.50000 H13C 2 0.633040 0.006837 0.815416 11.00000 -1.50000 AFIX 0 C14A 1 0.494019 0.317348 0.840156 11.00000 0.03041 0.02973 = 0.01456 0.00897 -0.00276 0.00383 C15A 1 0.365971 0.342708 0.856112 11.00000 0.02775 0.05131 = 0.03544 0.01790 0.00548 0.01452 AFIX 137 H15A 2 0.318551 0.302266 0.865202 11.00000 -1.50000 H15B 2 0.324964 0.352492 0.818933 11.00000 -1.50000 H15C 2 0.368494 0.390379 0.894906 11.00000 -1.50000 AFIX 0 C21A 1 0.685934 0.323613 0.979369 11.00000 0.02138 0.01900 = 0.01439 0.00947 0.00275 0.00391 C22A 1 0.716647 0.388685 1.034924 11.00000 0.02392 0.02145 = 0.02206 0.00809 0.00027 0.00054 AFIX 43 H22A 2 0.801327 0.407290 1.044126 11.00000 -1.20000 AFIX 0 C23A 1 0.623978 0.426305 1.076765 11.00000 0.03723 0.02466 = 0.01798 0.00401 0.00228 0.00575 AFIX 43 H23A 2 0.645701 0.470440 1.114604 11.00000 -1.20000 AFIX 0 C24A 1 0.500702 0.400209 1.063914 11.00000 0.03261 0.03394 = 0.02205 0.01391 0.01113 0.01377 AFIX 43 H24A 2 0.437382 0.427003 1.092194 11.00000 -1.20000 AFIX 0 C25A 1 0.469285 0.334609 1.009484 11.00000 0.02062 0.03434 = 0.02528 0.01788 0.00275 0.00307 AFIX 43 H25A 2 0.384585 0.315927 1.001056 11.00000 -1.20000 AFIX 0 C26A 1 0.560819 0.296393 0.967524 11.00000 0.02229 0.02050 = 0.01637 0.00842 0.00014 0.00107 AFIX 43 H26A 2 0.538773 0.251437 0.930460 11.00000 -1.20000 AFIX 0 C31A 1 0.829371 0.184070 0.936258 11.00000 0.02449 0.02054 = 0.01522 0.00682 0.00175 0.00326 C32A 1 0.745429 0.156644 0.970512 11.00000 0.02546 0.02573 = 0.03315 0.01382 0.00537 0.00169 AFIX 43 H32A 2 0.672900 0.185285 0.987236 11.00000 -1.20000 AFIX 0 C33A 1 0.766861 0.087941 0.980385 11.00000 0.03874 0.02949 = 0.05034 0.02343 0.01121 0.00101 AFIX 43 H33A 2 0.708970 0.069664 1.003889 11.00000 -1.20000 AFIX 0 C34A 1 0.871364 0.045851 0.956435 11.00000 0.05566 0.02546 = 0.04594 0.01960 0.00629 0.01177 AFIX 43 H34A 2 0.885270 -0.001646 0.962905 11.00000 -1.20000 AFIX 0 C35A 1 0.955999 0.073036 0.922915 11.00000 0.05139 0.04063 = 0.04876 0.02272 0.02442 0.02790 AFIX 43 H35A 2 1.029052 0.044543 0.906954 11.00000 -1.20000 AFIX 0 C36A 1 0.935094 0.141290 0.912476 11.00000 0.03863 0.03933 = 0.03745 0.02265 0.01808 0.01693 AFIX 43 H36A 2 0.993301 0.159205 0.888882 11.00000 -1.20000 AFIX 0 C41A 1 0.583359 0.247658 0.666814 11.00000 0.02381 0.02978 = 0.01903 0.01408 0.00193 0.00087 C42A 1 0.497114 0.306923 0.688160 11.00000 0.03548 0.03766 = 0.01695 0.01154 0.00269 0.01074 AFIX 43 H42A 2 0.521150 0.353993 0.722611 11.00000 -1.20000 AFIX 0 C43A 1 0.376609 0.297590 0.659443 11.00000 0.03111 0.05514 = 0.02877 0.02332 0.00601 0.01331 AFIX 43 H43A 2 0.318039 0.337800 0.674972 11.00000 -1.20000 AFIX 0 C44A 1 0.341676 0.230512 0.608700 11.00000 0.02562 0.05416 = 0.05225 0.03514 -0.00714 -0.00608 AFIX 43 H44A 2 0.258773 0.224117 0.589500 11.00000 -1.20000 AFIX 0 C45A 1 0.426645 0.172560 0.585643 11.00000 0.04422 0.03318 = 0.04589 0.01958 -0.01679 -0.01289 AFIX 43 H45A 2 0.403050 0.126980 0.549484 11.00000 -1.20000 AFIX 0 C46A 1 0.547155 0.180185 0.614925 11.00000 0.03400 0.02633 = 0.03790 0.01426 -0.00627 -0.00428 AFIX 43 H46A 2 0.604597 0.139311 0.599458 11.00000 -1.20000 AFIX 0 C51A 1 0.838388 0.193956 0.648220 11.00000 0.02344 0.02229 = 0.01097 0.00417 -0.00017 0.00453 C52A 1 0.909647 0.219775 0.607581 11.00000 0.02504 0.02491 = 0.01702 0.00807 0.00088 0.00307 AFIX 43 H52A 2 0.902782 0.271566 0.609098 11.00000 -1.20000 AFIX 0 C53A 1 0.990548 0.170122 0.564934 11.00000 0.02373 0.03437 = 0.01788 0.00935 0.00340 0.00145 AFIX 43 H53A 2 1.039319 0.188082 0.537488 11.00000 -1.20000 AFIX 0 C54A 1 1.000487 0.094845 0.562204 11.00000 0.03085 0.03042 = 0.01856 0.00171 0.00138 0.00802 AFIX 43 H54A 2 1.057047 0.061292 0.533372 11.00000 -1.20000 AFIX 0 C55A 1 0.928317 0.067875 0.601341 11.00000 0.04382 0.02368 = 0.02426 0.00578 0.00239 0.00579 AFIX 43 H55A 2 0.933872 0.015557 0.598553 11.00000 -1.20000 AFIX 0 C56A 1 0.848090 0.117212 0.644521 11.00000 0.03645 0.02264 = 0.02064 0.00588 0.00465 0.00175 AFIX 43 H56A 2 0.799439 0.098829 0.671746 11.00000 -1.20000 AFIX 0 FE1B 7 0.691866 0.268472 0.317783 11.00000 0.02331 0.01516 = 0.01514 0.00565 -0.00082 0.00178 P1B 6 0.666900 0.278922 0.423309 11.00000 0.01971 0.01624 = 0.01635 0.00692 -0.00052 0.00229 P2B 6 0.698319 0.264411 0.212329 11.00000 0.02844 0.01738 = 0.01506 0.00589 -0.00072 0.00152 N1B 3 0.632085 0.374218 0.336390 11.00000 0.02726 0.01497 = 0.01604 0.00610 -0.00364 -0.00063 N2B 3 0.521216 0.230339 0.296328 11.00000 0.02787 0.01662 = 0.01743 0.00685 -0.00036 0.00206 N3B 3 0.757607 0.165639 0.297138 11.00000 0.02874 0.02169 = 0.01840 0.00572 -0.00439 0.00147 N4B 3 0.860796 0.308858 0.333561 11.00000 0.02858 0.02130 = 0.01371 0.00661 0.00164 0.00181 C1B 1 0.530232 0.336893 0.454764 11.00000 0.02013 0.01854 = 0.01935 0.00600 -0.00160 0.00028 C2B 1 0.467442 0.329593 0.507228 11.00000 0.02502 0.02804 = 0.02382 0.01190 -0.00015 0.00132 AFIX 43 H2BA 2 0.495968 0.293756 0.526556 11.00000 -1.20000 AFIX 0 C3B 1 0.363727 0.374065 0.531568 11.00000 0.02365 0.03070 = 0.02745 0.00825 0.00496 0.00101 AFIX 43 H3BA 2 0.322314 0.368914 0.567598 11.00000 -1.20000 AFIX 0 C4B 1 0.320817 0.425831 0.503318 11.00000 0.02310 0.02374 = 0.03185 0.00399 0.00213 0.00399 AFIX 43 H4BA 2 0.248524 0.455258 0.519077 11.00000 -1.20000 AFIX 0 C5B 1 0.383319 0.434570 0.452221 11.00000 0.02359 0.01935 = 0.03001 0.00757 -0.00321 0.00166 AFIX 43 H5BA 2 0.354270 0.470921 0.433569 11.00000 -1.20000 AFIX 0 C6B 1 0.488544 0.391057 0.427287 11.00000 0.02004 0.01581 = 0.01841 0.00265 -0.00334 -0.00114 C7B 1 0.549715 0.411427 0.376163 11.00000 0.02599 0.01441 = 0.02113 0.00602 -0.00537 0.00169 AFIX 43 H7BA 2 0.524673 0.458732 0.372067 11.00000 -1.20000 AFIX 0 C8B 1 0.677973 0.413610 0.292614 11.00000 0.03338 0.01703 = 0.02012 0.00866 -0.00052 -0.00133 AFIX 23 H8BA 2 0.769909 0.423322 0.299887 11.00000 -1.20000 H8BB 2 0.636699 0.463972 0.302220 11.00000 -1.20000 AFIX 0 C9B 1 0.646981 0.361462 0.221729 11.00000 0.03687 0.02196 = 0.01829 0.00855 0.00063 0.00466 AFIX 23 H9BA 2 0.691108 0.380828 0.191345 11.00000 -1.20000 H9BB 2 0.555410 0.360688 0.211646 11.00000 -1.20000 AFIX 0 C10B 1 0.420860 0.212255 0.276089 11.00000 0.03056 0.01857 = 0.01914 0.00773 0.00333 0.00257 C11B 1 0.295393 0.189474 0.246122 11.00000 0.02856 0.03183 = 0.03883 0.01112 -0.00406 -0.00206 AFIX 137 H11D 2 0.254479 0.234313 0.240908 11.00000 -1.50000 H11E 2 0.245828 0.170227 0.274248 11.00000 -1.50000 H11F 2 0.301313 0.148528 0.203013 11.00000 -1.50000 AFIX 0 C12B 1 0.803606 0.107882 0.288141 11.00000 0.04003 0.02559 = 0.02887 0.00217 -0.01371 0.00591 C13B 1 0.862824 0.033767 0.276765 11.00000 0.08287 0.02529 = 0.07664 -0.00570 -0.04096 0.02435 AFIX 137 H13D 2 0.857267 0.019883 0.315920 11.00000 -1.50000 H13E 2 0.951354 0.037805 0.267460 11.00000 -1.50000 H13F 2 0.819678 -0.006231 0.239265 11.00000 -1.50000 AFIX 0 C14B 1 0.962093 0.331707 0.342576 11.00000 0.03092 0.02508 = 0.01865 0.01118 0.00479 0.00128 C15B 1 1.091687 0.360424 0.356481 11.00000 0.02998 0.04548 = 0.04577 0.02212 0.00279 -0.00860 AFIX 137 H15D 2 1.095721 0.408890 0.394522 11.00000 -1.50000 H15E 2 1.122951 0.369800 0.318284 11.00000 -1.50000 H15F 2 1.143678 0.321924 0.366004 11.00000 -1.50000 AFIX 0 C21B 1 0.795359 0.323142 0.483511 11.00000 0.02174 0.01806 = 0.01532 0.00797 -0.00059 0.00034 C22B 1 0.778509 0.383377 0.543148 11.00000 0.02658 0.01874 = 0.02086 0.00925 0.00521 0.00337 AFIX 43 H22B 2 0.696549 0.401732 0.554687 11.00000 -1.20000 AFIX 0 C23B 1 0.880943 0.416423 0.585508 11.00000 0.04181 0.01943 = 0.01637 0.00399 0.00172 -0.00471 AFIX 43 H23B 2 0.868723 0.456958 0.626142 11.00000 -1.20000 AFIX 0 C24B 1 1.000738 0.390672 0.568898 11.00000 0.02909 0.03300 = 0.01986 0.01137 -0.00514 -0.01219 AFIX 43 H24B 2 1.070881 0.414372 0.597542 11.00000 -1.20000 AFIX 0 C25B 1 1.018302 0.330445 0.510606 11.00000 0.02094 0.03161 = 0.02208 0.01263 -0.00090 -0.00381 AFIX 43 H25B 2 1.100497 0.312166 0.499598 11.00000 -1.20000 AFIX 0 C26B 1 0.916659 0.296565 0.468117 11.00000 0.02540 0.02154 = 0.01853 0.00853 0.00303 0.00180 AFIX 43 H26B 2 0.929509 0.254965 0.428229 11.00000 -1.20000 AFIX 0 C31B 1 0.631430 0.186228 0.431309 11.00000 0.02653 0.01980 = 0.01825 0.00844 -0.00101 -0.00059 C32B 1 0.725752 0.145191 0.449655 11.00000 0.02816 0.02609 = 0.03592 0.01547 -0.00795 -0.00028 AFIX 43 H32B 2 0.807213 0.168135 0.463026 11.00000 -1.20000 AFIX 0 C33B 1 0.700803 0.070964 0.448407 11.00000 0.04576 0.02837 = 0.06906 0.02819 -0.01524 0.00151 AFIX 43 H33B 2 0.765277 0.043290 0.461089 11.00000 -1.20000 AFIX 0 C34B 1 0.582419 0.036863 0.428781 11.00000 0.05573 0.02699 = 0.07069 0.02812 -0.01404 -0.01047 AFIX 43 H34B 2 0.566061 -0.014198 0.427657 11.00000 -1.20000 AFIX 0 C35B 1 0.488338 0.077206 0.410874 11.00000 0.03569 0.03163 = 0.04582 0.01826 -0.01109 -0.01277 AFIX 43 H35B 2 0.406971 0.054039 0.397706 11.00000 -1.20000 AFIX 0 C36B 1 0.512477 0.151566 0.412085 11.00000 0.02629 0.02587 = 0.02540 0.01176 -0.00453 -0.00262 AFIX 43 H36B 2 0.447383 0.179093 0.399707 11.00000 -1.20000 AFIX 0 C41B 1 0.851359 0.252774 0.176413 11.00000 0.03019 0.02708 = 0.01690 0.00943 -0.00249 0.00073 C42B 1 0.929561 0.316359 0.184675 11.00000 0.04469 0.03295 = 0.02322 0.01137 0.00753 -0.00351 AFIX 43 H42B 2 0.899985 0.367023 0.206427 11.00000 -1.20000 AFIX 0 C43B 1 1.049660 0.307207 0.161801 11.00000 0.03925 0.05841 = 0.02276 0.01831 0.00241 -0.01078 AFIX 43 H43B 2 1.101863 0.351389 0.167877 11.00000 -1.20000 AFIX 0 C44B 1 1.093444 0.234697 0.130455 11.00000 0.02676 0.07475 = 0.03769 0.02475 -0.00008 0.00388 AFIX 43 H44B 2 1.175836 0.228166 0.114468 11.00000 -1.20000 AFIX 0 C45B 1 1.017117 0.171292 0.122277 11.00000 0.03803 0.05028 = 0.07343 0.00595 0.01092 0.01670 AFIX 43 H45B 2 1.047350 0.120818 0.100443 11.00000 -1.20000 AFIX 0 C46B 1 0.896898 0.179793 0.145341 11.00000 0.03429 0.02997 = 0.05724 0.00313 0.00630 0.00541 AFIX 43 H46B 2 0.845733 0.135337 0.139766 11.00000 -1.20000 AFIX 0 C51B 1 0.592627 0.197235 0.149672 11.00000 0.02658 0.02144 = 0.01352 0.00344 0.00385 -0.00035 C52B 1 0.520867 0.222101 0.106404 11.00000 0.03345 0.02601 = 0.01863 0.00970 -0.00114 -0.00243 AFIX 43 H52B 2 0.527212 0.274617 0.109604 11.00000 -1.20000 AFIX 0 C53B 1 0.440788 0.171217 0.059020 11.00000 0.03299 0.03324 = 0.01996 0.01023 -0.00068 -0.00066 AFIX 43 H53B 2 0.392519 0.188749 0.029750 11.00000 -1.20000 AFIX 0 C54B 1 0.430739 0.094658 0.054103 11.00000 0.03498 0.03047 = 0.02282 0.00514 0.00170 -0.01175 AFIX 43 H54B 2 0.375296 0.059719 0.021587 11.00000 -1.20000 AFIX 0 C55B 1 0.501760 0.068837 0.096735 11.00000 0.04028 0.02204 = 0.02359 0.00707 0.00493 -0.00449 AFIX 43 H55B 2 0.495352 0.016208 0.093203 11.00000 -1.20000 AFIX 0 C56B 1 0.581895 0.120101 0.144380 11.00000 0.03463 0.02392 = 0.01893 0.00811 0.00195 0.00168 AFIX 43 H56B 2 0.629910 0.102479 0.173675 11.00000 -1.20000 AFIX 0 PART 1 F1 5 0.801033 -0.077337 0.660154 11.00000 0.05036 0.05181 = 0.04174 0.00462 0.01346 0.01962 F2 5 0.975556 -0.124463 0.603508 21.00000 0.02859 0.06695 = 0.04456 -0.01029 -0.00382 0.00947 F3 5 0.792295 -0.136288 0.549506 21.00000 0.04799 0.15068 = 0.02871 0.01078 0.00224 0.01598 F4 5 0.817407 -0.205881 0.613634 21.00000 0.20980 0.04284 = 0.07524 0.03556 0.07943 0.02527 B1 4 0.847331 -0.135611 0.605210 21.00000 0.03181 0.03197 = 0.04519 0.00654 0.00371 0.00933 PART 2 SAME 0.005 F1 > B1 F1A 5 0.801033 -0.077337 0.660154 10.00000 0.05036 0.05181 = 0.04174 0.00462 0.01346 0.01962 F2A 5 0.946952 -0.123210 0.584065 -21.00000 0.05276 F3A 5 0.789217 -0.199902 0.587580 -21.00000 0.06286 F4A 5 0.935283 -0.170265 0.666310 -21.00000 0.05569 B1A 4 0.865842 -0.142863 0.623381 -21.00000 0.03629 PART 0 PART 1 F5 5 0.453533 0.114933 -0.102908 31.00000 0.04710 0.04477 = 0.03883 0.01001 -0.01269 -0.00216 F6 5 0.346309 0.101190 -0.197088 31.00000 0.06925 0.13202 = 0.04082 0.02975 -0.00635 0.02527 F7 5 0.263266 0.055790 -0.124450 31.00000 0.05469 0.07026 = 0.13478 0.04170 0.00336 -0.02168 F8 5 0.280852 0.185134 -0.102195 31.00000 0.07964 0.05493 = 0.09458 0.01883 0.01344 0.02700 B2 4 0.335589 0.115094 -0.130177 31.00000 0.03998 0.03252 = 0.04052 0.00917 -0.00339 -0.00038 PART 2 SAME 0.005 F5 > B2 F5A 5 0.178483 0.116591 -0.162583 -31.00000 41.00000 F6A 5 0.377916 0.157516 -0.162129 -31.00000 41.00000 F7A 5 0.336017 0.054661 -0.133614 -31.00000 41.00000 F8A 5 0.286029 0.175648 -0.066849 -31.00000 41.00000 B2A 4 0.293606 0.126107 -0.130236 -31.00000 41.00000 PART 0 F9 5 1.100935 0.467264 0.718390 11.00000 0.07751 0.08740 = 0.04032 0.03615 -0.02377 -0.01805 F10 5 1.109877 0.506112 0.828421 11.00000 0.05137 0.03715 = 0.03992 0.00855 0.01119 -0.00157 F11 5 1.280199 0.454128 0.772241 11.00000 0.03454 0.04340 = 0.04505 0.01065 0.00468 -0.00712 F12 5 1.109755 0.377850 0.768021 11.00000 0.04535 0.02829 = 0.07528 0.01589 0.01338 -0.00818 B3 4 1.148766 0.451031 0.771001 11.00000 0.03178 0.02959 = 0.02628 0.01146 0.00167 -0.00662 F13 5 0.398017 0.496433 0.289960 11.00000 0.06026 0.04877 = 0.19227 0.06911 -0.06041 -0.02111 F14 5 0.344758 0.372286 0.272853 11.00000 0.04413 0.03415 = 0.06331 0.03094 -0.00600 0.00528 F15 5 0.330417 0.416425 0.188726 11.00000 0.08846 0.10541 = 0.06885 0.05995 0.05355 0.05017 F16 5 0.196441 0.457805 0.269136 11.00000 0.03869 0.03567 = 0.04131 0.01642 0.01208 0.01081 B4 4 0.318450 0.436500 0.255874 11.00000 0.02982 0.03687 = 0.04933 0.02916 0.00256 0.00729 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_6a_0m in P-1 REM R1 = 0.0470 for 12864 Fo > 4sig(Fo) and 0.0800 for all 18498 data REM 1049 parameters refined using 20 restraints END WGHT 0.0439 2.0636 REM Highest difference peak 0.822, deepest hole -0.658, 1-sigma level 0.067 Q1 1 0.3927 0.4619 0.2167 11.00000 0.05 0.82 Q2 1 0.7909 -0.1839 0.5597 11.00000 0.05 0.76 Q3 1 0.9016 -0.1969 0.6436 11.00000 0.05 0.69 Q4 1 0.8829 -0.1342 0.5650 11.00000 0.05 0.58 Q5 1 0.9590 -0.1539 0.6407 11.00000 0.05 0.46 Q6 1 0.2822 0.0816 -0.0761 11.00000 0.05 0.40 Q7 1 0.7878 0.2595 0.1977 11.00000 0.05 0.40 Q8 1 0.6543 0.2562 0.6853 11.00000 0.05 0.38 Q9 1 0.3296 0.0360 -0.1788 11.00000 0.05 0.37 Q10 1 0.7746 0.2210 0.6768 11.00000 0.05 0.36 Q11 1 0.3734 0.5050 0.3313 11.00000 0.05 0.35 Q12 1 1.4624 0.4523 0.7894 11.00000 0.05 0.35 Q13 1 1.1606 0.4345 0.7031 11.00000 0.05 0.35 Q14 1 0.6349 0.2265 0.1834 11.00000 0.05 0.34 Q15 1 0.2039 0.0910 -0.1517 11.00000 0.05 0.34 Q16 1 0.7244 0.3057 0.9524 11.00000 0.05 0.34 Q17 1 0.9631 0.3000 0.4908 11.00000 0.05 0.33 Q18 1 0.7318 0.3076 0.4600 11.00000 0.05 0.33 Q19 1 0.8924 0.2959 0.9284 11.00000 0.05 0.33 Q20 1 1.2310 0.4192 0.6918 11.00000 0.05 0.32 ; data_6e _audit_creation_method SHELXL-2013 # start Validation Reply Form _vrf_PLAT019_6e ; PROBLEM: Check _diffrn_measured_fraction_theta_full/_max 0.977 RESPONSE:_diffrn_measured_fraction_theta_max 0.982 This is pretty good for Cu data on this type of machine. The precision of the structure is good as indicated by the R-factors and standard uncertainties on geometric parameters. ; _vrf_PLAT220_6e ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.1 Ratio RESPONSE: The terminal C atoms of the acetonitrile ligands have slightly larger than normal anisotropic displacement parameters. This might be expected and no disorder is indicated. ; _vrf_PLAT420_6e ; PROBLEM: D-H Without Acceptor *O1W - *H1WA ... Please Check RESPONSE: There is a 0.5 occupancy molecule of water in the lattice. The H atoms could not be located but a sensible geometric model was set up. ; # end Validation Reply Form _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H44 Fe N4 P2, 2(B F4), 0.5(H2 O)' _chemical_formula_sum 'C46 H45 B2 F8 Fe N4 O0.50 P2' _chemical_formula_weight 953.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.8424(3) _cell_length_b 10.3752(2) _cell_length_c 19.0248(4) _cell_angle_alpha 90 _cell_angle_beta 103.524(1) _cell_angle_gamma 90 _cell_volume 2272.71(9) _cell_formula_units_Z 2 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9928 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 66.41 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_F_000 982 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 3.946 _shelx_estimated_absorpt_T_min 0.694 _shelx_estimated_absorpt_T_max 0.925 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6667 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'Bruker ImuS with multi-layer optics'' _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28140 _diffrn_reflns_av_unetI/netI 0.0589 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.839 _diffrn_reflns_theta_max 66.554 _diffrn_reflns_theta_full 67.679 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.959 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_Laue_measured_fraction_full 0.959 _diffrn_reflns_point_group_measured_fraction_max 0.935 _diffrn_reflns_point_group_measured_fraction_full 0.914 _reflns_number_total 7510 _reflns_number_gt 6820 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.796 _reflns_Friedel_fraction_max 0.883 _reflns_Friedel_fraction_full 0.862 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 2690 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.034(3) _chemical_absolute_configuration 'ad' _refine_ls_number_reflns 7510 _refine_ls_number_parameters 580 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0394 _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_ref 0.0894 _refine_ls_wR_factor_gt 0.0878 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.32914(5) 0.45443(6) 0.23880(3) 0.02309(15) Uani 1 1 d . . . . . P1 P 0.50366(8) 0.36738(10) 0.29641(5) 0.0257(2) Uani 1 1 d . . . . . P2 P 0.14990(8) 0.53480(9) 0.19346(5) 0.0231(2) Uani 1 1 d . . . . . N1 N 0.2830(3) 0.4141(3) 0.32968(16) 0.0230(7) Uani 1 1 d . . . . . N2 N 0.3911(3) 0.6168(3) 0.27405(18) 0.0301(7) Uani 1 1 d . . . . . N3 N 0.2756(3) 0.2853(4) 0.20433(17) 0.0292(8) Uani 1 1 d . . . . . N4 N 0.3745(3) 0.4818(4) 0.14917(18) 0.0416(9) Uani 1 1 d . . . . . C1 C 0.4768(3) 0.3334(4) 0.3855(2) 0.0274(8) Uani 1 1 d . . . . . H1A H 0.4534 0.2423 0.3883 0.033 Uiso 1 1 calc R U . . . H1B H 0.5482 0.3488 0.4237 0.033 Uiso 1 1 calc R U . . . C2 C 0.3793(3) 0.4233(4) 0.39612(18) 0.0253(8) Uani 1 1 d . . . . . H2A H 0.4103 0.5132 0.3982 0.030 Uiso 1 1 calc R U . . . C3 C 0.1857(3) 0.3637(4) 0.3351(2) 0.0243(8) Uani 1 1 d . . . . . H3A H 0.1843 0.3303 0.3814 0.029 Uiso 1 1 calc R U . . . C4 C 0.0773(3) 0.3511(4) 0.2797(2) 0.0248(8) Uani 1 1 d . . . . . C5 C -0.0059(4) 0.2707(4) 0.2982(2) 0.0356(9) Uani 1 1 d . . . . . H5A H 0.0127 0.2251 0.3427 0.043 Uiso 1 1 calc R U . . . C6 C -0.1152(4) 0.2563(5) 0.2526(3) 0.0400(10) Uani 1 1 d . . . . . H6A H -0.1699 0.1995 0.2655 0.048 Uiso 1 1 calc R U . . . C7 C -0.1444(4) 0.3242(4) 0.1886(2) 0.0380(10) Uani 1 1 d . . . . . H7A H -0.2196 0.3153 0.1577 0.046 Uiso 1 1 calc R U . . . C8 C -0.0637(3) 0.4055(4) 0.1697(2) 0.0318(9) Uani 1 1 d . . . . . H8A H -0.0845 0.4529 0.1259 0.038 Uiso 1 1 calc R U . . . C9 C 0.0469(3) 0.4189(4) 0.2136(2) 0.0259(8) Uani 1 1 d . . . . . C10 C 0.3502(3) 0.3963(4) 0.4694(2) 0.0280(8) Uani 1 1 d . . . . . H10A H 0.3268 0.3048 0.4703 0.034 Uiso 1 1 calc R U . . . H10B H 0.4220 0.4077 0.5079 0.034 Uiso 1 1 calc R U . . . C11 C 0.2556(3) 0.4789(4) 0.48822(18) 0.0301(9) Uani 1 1 d . . . . . C12 C 0.2561(4) 0.6126(4) 0.4826(2) 0.0354(9) Uani 1 1 d . . . . . H12A H 0.3166 0.6541 0.4661 0.042 Uiso 1 1 calc R U . . . C13 C 0.1697(4) 0.6856(5) 0.5006(2) 0.0461(12) Uani 1 1 d . . . . . H13A H 0.1708 0.7767 0.4961 0.055 Uiso 1 1 calc R U . . . C14 C 0.0819(5) 0.6273(6) 0.5252(3) 0.0545(14) Uani 1 1 d . . . . . H14A H 0.0224 0.6780 0.5373 0.065 Uiso 1 1 calc R U . . . C15 C 0.0804(4) 0.4948(6) 0.5322(2) 0.0528(14) Uani 1 1 d . . . . . H15A H 0.0200 0.4543 0.5493 0.063 Uiso 1 1 calc R U . . . C16 C 0.1673(4) 0.4209(5) 0.5143(2) 0.0387(10) Uani 1 1 d . . . . . H16A H 0.1666 0.3300 0.5199 0.046 Uiso 1 1 calc R U . . . C17 C 0.4354(4) 0.7084(5) 0.2997(3) 0.0501(13) Uani 1 1 d . . . . . C18 C 0.4952(8) 0.8191(8) 0.3371(6) 0.124(4) Uani 1 1 d . . . . . H18A H 0.4645 0.8382 0.3796 0.186 Uiso 1 1 calc R U . . . H18B H 0.4831 0.8936 0.3046 0.186 Uiso 1 1 calc R U . . . H18C H 0.5785 0.8005 0.3526 0.186 Uiso 1 1 calc R U . . . C19 C 0.2490(4) 0.1825(5) 0.1864(2) 0.0355(10) Uani 1 1 d . . . . . C20 C 0.2181(5) 0.0498(5) 0.1643(3) 0.0602(14) Uani 1 1 d . . . . . H20A H 0.2884 0.0018 0.1620 0.090 Uiso 1 1 calc R U . . . H20B H 0.1642 0.0496 0.1166 0.090 Uiso 1 1 calc R U . . . H20C H 0.1810 0.0089 0.1996 0.090 Uiso 1 1 calc R U . . . C21 C 0.3910(4) 0.4867(7) 0.0920(3) 0.0650(18) Uani 1 1 d . . . . . C22 C 0.4105(6) 0.4900(11) 0.0187(3) 0.106(3) Uani 1 1 d . . . . . H22A H 0.3676 0.4195 -0.0098 0.158 Uiso 1 1 calc R U . . . H22B H 0.4936 0.4803 0.0211 0.158 Uiso 1 1 calc R U . . . H22C H 0.3833 0.5726 -0.0041 0.158 Uiso 1 1 calc R U . . . C31 C 0.6305(3) 0.4718(4) 0.3090(2) 0.0292(8) Uani 1 1 d . . . . . C32 C 0.7054(4) 0.4924(5) 0.3748(3) 0.0518(13) Uani 1 1 d . . . . . H32A H 0.6899 0.4543 0.4170 0.062 Uiso 1 1 calc R U . . . C33 C 0.8035(5) 0.5681(6) 0.3806(3) 0.0620(16) Uani 1 1 d . . . . . H33A H 0.8542 0.5824 0.4266 0.074 Uiso 1 1 calc R U . . . C34 C 0.8278(4) 0.6231(5) 0.3195(3) 0.0469(12) Uani 1 1 d . . . . . H34A H 0.8962 0.6732 0.3232 0.056 Uiso 1 1 calc R U . . . C35 C 0.7529(4) 0.6049(5) 0.2537(3) 0.0425(11) Uani 1 1 d . . . . . H35A H 0.7675 0.6449 0.2118 0.051 Uiso 1 1 calc R U . . . C36 C 0.6557(4) 0.5282(5) 0.2483(2) 0.0387(10) Uani 1 1 d . . . . . H36A H 0.6054 0.5138 0.2022 0.046 Uiso 1 1 calc R U . . . C41 C 0.5585(3) 0.2165(4) 0.2671(2) 0.0306(9) Uani 1 1 d . . . . . C42 C 0.5317(4) 0.1838(5) 0.1945(2) 0.0412(11) Uani 1 1 d . . . . . H42A H 0.4823 0.2377 0.1602 0.049 Uiso 1 1 calc R U . . . C43 C 0.5775(5) 0.0715(6) 0.1720(3) 0.0534(14) Uani 1 1 d . . . . . H43A H 0.5584 0.0486 0.1222 0.064 Uiso 1 1 calc R U . . . C44 C 0.6499(4) -0.0062(5) 0.2211(3) 0.0487(12) Uani 1 1 d . . . . . H44A H 0.6808 -0.0827 0.2054 0.058 Uiso 1 1 calc R U . . . C45 C 0.6777(4) 0.0274(5) 0.2934(3) 0.0419(10) Uani 1 1 d . . . . . H45A H 0.7290 -0.0255 0.3274 0.050 Uiso 1 1 calc R U . . . C46 C 0.6315(4) 0.1372(4) 0.3165(2) 0.0346(9) Uani 1 1 d . . . . . H46A H 0.6496 0.1587 0.3665 0.041 Uiso 1 1 calc R U . . . C51 C 0.0951(3) 0.6832(4) 0.2251(2) 0.0263(8) Uani 1 1 d . . . . . C52 C 0.1443(4) 0.7348(4) 0.2927(2) 0.0294(9) Uani 1 1 d . . . . . H52A H 0.2112 0.6956 0.3223 0.035 Uiso 1 1 calc R U . . . C53 C 0.0967(4) 0.8427(4) 0.3173(3) 0.0390(10) Uani 1 1 d . . . . . H53A H 0.1314 0.8775 0.3635 0.047 Uiso 1 1 calc R U . . . C54 C -0.0006(4) 0.8997(4) 0.2752(2) 0.0379(10) Uani 1 1 d . . . . . H54A H -0.0322 0.9745 0.2920 0.045 Uiso 1 1 calc R U . . . C55 C -0.0525(4) 0.8490(4) 0.2087(2) 0.0380(10) Uani 1 1 d . . . . . H55A H -0.1205 0.8878 0.1801 0.046 Uiso 1 1 calc R U . . . C56 C -0.0053(3) 0.7414(4) 0.1835(2) 0.0295(9) Uani 1 1 d . . . . . H56A H -0.0413 0.7065 0.1375 0.035 Uiso 1 1 calc R U . . . C61 C 0.1185(3) 0.5537(4) 0.0961(2) 0.0281(8) Uani 1 1 d . . . . . C62 C 0.0907(3) 0.4487(5) 0.0499(2) 0.0349(9) Uani 1 1 d . . . . . H62A H 0.0786 0.3665 0.0689 0.042 Uiso 1 1 calc R U . . . C63 C 0.0807(4) 0.4631(6) -0.0238(2) 0.0466(11) Uani 1 1 d . . . . . H63A H 0.0608 0.3913 -0.0552 0.056 Uiso 1 1 calc R U . . . C64 C 0.0999(4) 0.5825(6) -0.0515(2) 0.0508(13) Uani 1 1 d . . . . . H64A H 0.0921 0.5924 -0.1020 0.061 Uiso 1 1 calc R U . . . C65 C 0.1299(4) 0.6864(5) -0.0064(2) 0.0449(11) Uani 1 1 d . . . . . H65A H 0.1438 0.7677 -0.0258 0.054 Uiso 1 1 calc R U . . . C66 C 0.1402(4) 0.6732(4) 0.0677(2) 0.0349(9) Uani 1 1 d . . . . . H66A H 0.1618 0.7451 0.0988 0.042 Uiso 1 1 calc R U . . . B1 B 0.2787(8) 0.1302(15) -0.0227(5) 0.110(4) Uani 1 1 d . . . . . F1 F 0.1689(4) 0.1333(7) -0.0162(3) 0.1145(17) Uani 1 1 d . . . . . F2 F 0.2853(6) 0.2275(12) -0.0764(3) 0.198(5) Uani 1 1 d . . . . . F3 F 0.3579(4) 0.1627(6) 0.0371(2) 0.1079(16) Uani 1 1 d . . . . . F4 F 0.3048(5) 0.0177(9) -0.0502(5) 0.210(5) Uani 1 1 d . . . . . B2 B 0.6780(5) 0.5310(5) 0.5650(3) 0.0440(12) Uani 1 1 d . . . . . F5 F 0.7827(3) 0.5768(3) 0.55360(17) 0.0587(8) Uani 1 1 d . . . . . F6 F 0.6708(3) 0.3986(2) 0.55458(17) 0.0567(8) Uani 1 1 d . . . . . F7 F 0.6724(3) 0.5605(3) 0.63518(16) 0.0644(8) Uani 1 1 d . . . . . F8 F 0.5852(2) 0.5882(3) 0.51606(16) 0.0541(7) Uani 1 1 d . . . . . O1W O 0.4356(16) 0.7868(12) 0.1161(7) 0.168(8) Uani 0.5 1 d . . P . . H1WA H 0.4002 0.8267 0.0791 0.251 Uiso 0.5 1 d R U P . . H1WB H 0.4194 0.7107 0.1251 0.251 Uiso 0.5 1 d R U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0177(3) 0.0352(3) 0.0167(3) 0.0014(2) 0.0048(2) -0.0038(2) P1 0.0179(4) 0.0408(6) 0.0186(4) 0.0007(4) 0.0047(4) -0.0030(4) P2 0.0191(5) 0.0318(5) 0.0181(4) 0.0006(4) 0.0038(3) -0.0028(4) N1 0.0226(16) 0.0271(15) 0.0199(15) -0.0023(12) 0.0064(13) -0.0022(12) N2 0.0234(17) 0.036(2) 0.0324(18) 0.0053(15) 0.0097(14) -0.0049(16) N3 0.0175(16) 0.049(2) 0.0210(16) -0.0027(15) 0.0047(13) 0.0020(15) N4 0.0212(16) 0.078(3) 0.0262(18) 0.0123(18) 0.0062(14) 0.0003(18) C1 0.0206(19) 0.042(2) 0.0198(18) 0.0017(16) 0.0048(14) -0.0011(16) C2 0.0232(19) 0.037(2) 0.0159(16) 0.0001(14) 0.0039(14) -0.0049(15) C3 0.0261(19) 0.0271(19) 0.0217(18) -0.0016(15) 0.0097(15) -0.0043(16) C4 0.0225(18) 0.0297(19) 0.0251(18) -0.0064(15) 0.0113(15) -0.0039(15) C5 0.034(2) 0.039(2) 0.037(2) 0.0011(18) 0.0152(19) -0.0111(18) C6 0.029(2) 0.047(3) 0.047(3) -0.006(2) 0.016(2) -0.0170(19) C7 0.021(2) 0.051(3) 0.041(2) -0.013(2) 0.0047(18) -0.0103(18) C8 0.025(2) 0.040(2) 0.030(2) -0.0054(17) 0.0061(16) -0.0027(17) C9 0.0232(18) 0.033(2) 0.0227(18) -0.0052(15) 0.0081(15) -0.0029(15) C10 0.029(2) 0.037(2) 0.0196(18) 0.0025(16) 0.0086(16) -0.0023(17) C11 0.033(2) 0.045(2) 0.0125(16) -0.0049(16) 0.0056(15) -0.0020(18) C12 0.039(2) 0.042(2) 0.023(2) -0.0049(17) 0.0039(17) -0.0012(19) C13 0.056(3) 0.055(3) 0.025(2) -0.007(2) 0.004(2) 0.015(2) C14 0.048(3) 0.086(4) 0.030(2) -0.011(2) 0.009(2) 0.026(3) C15 0.031(2) 0.098(5) 0.032(2) -0.004(2) 0.0129(19) 0.002(2) C16 0.036(2) 0.056(3) 0.027(2) -0.0025(18) 0.0124(18) -0.0057(19) C17 0.039(3) 0.054(3) 0.065(3) -0.007(3) 0.028(3) -0.015(2) C18 0.112(7) 0.098(6) 0.188(10) -0.087(6) 0.089(7) -0.073(5) C19 0.025(2) 0.046(3) 0.036(2) -0.014(2) 0.0081(18) 0.0008(19) C20 0.058(3) 0.051(3) 0.073(4) -0.023(3) 0.016(3) -0.009(3) C21 0.031(2) 0.128(6) 0.039(3) 0.021(3) 0.015(2) 0.002(3) C22 0.070(4) 0.211(10) 0.044(3) 0.032(5) 0.031(3) 0.009(5) C31 0.0195(18) 0.041(2) 0.0276(18) -0.0003(18) 0.0071(15) 0.0003(17) C32 0.046(3) 0.070(4) 0.035(2) 0.008(2) 0.002(2) -0.024(2) C33 0.052(3) 0.079(4) 0.043(3) 0.009(3) -0.014(2) -0.036(3) C34 0.031(2) 0.049(3) 0.060(3) 0.002(2) 0.009(2) -0.015(2) C35 0.035(2) 0.054(3) 0.043(3) 0.003(2) 0.017(2) -0.008(2) C36 0.027(2) 0.061(3) 0.029(2) 0.002(2) 0.0088(17) -0.010(2) C41 0.0202(19) 0.045(2) 0.029(2) 0.0000(18) 0.0090(16) -0.0057(17) C42 0.032(2) 0.066(3) 0.026(2) -0.004(2) 0.0082(18) 0.013(2) C43 0.049(3) 0.077(4) 0.038(3) -0.014(3) 0.019(2) 0.015(3) C44 0.038(2) 0.057(3) 0.057(3) -0.003(2) 0.022(2) 0.010(2) C45 0.026(2) 0.047(2) 0.053(3) 0.010(2) 0.0097(19) 0.0017(19) C46 0.027(2) 0.043(2) 0.032(2) 0.0049(18) 0.0055(17) -0.0072(18) C51 0.026(2) 0.031(2) 0.0229(18) 0.0050(16) 0.0088(16) -0.0041(16) C52 0.026(2) 0.034(2) 0.027(2) -0.0002(16) 0.0057(17) -0.0036(16) C53 0.042(3) 0.038(2) 0.039(2) -0.0082(19) 0.012(2) -0.006(2) C54 0.044(3) 0.032(2) 0.042(2) -0.0027(18) 0.021(2) 0.0021(19) C55 0.037(2) 0.044(2) 0.036(2) 0.011(2) 0.0157(19) 0.0077(19) C56 0.027(2) 0.039(2) 0.0244(19) 0.0024(16) 0.0093(16) -0.0021(17) C61 0.0204(19) 0.041(2) 0.0228(18) 0.0003(17) 0.0053(15) 0.0022(16) C62 0.034(2) 0.047(2) 0.0230(18) -0.0007(19) 0.0039(16) -0.003(2) C63 0.044(2) 0.067(3) 0.027(2) -0.011(2) 0.0047(18) 0.002(3) C64 0.054(3) 0.078(4) 0.021(2) 0.007(2) 0.011(2) 0.008(3) C65 0.049(3) 0.057(3) 0.031(2) 0.014(2) 0.015(2) 0.010(2) C66 0.033(2) 0.046(2) 0.026(2) 0.0046(18) 0.0100(17) 0.0026(19) B1 0.063(5) 0.210(13) 0.058(5) -0.054(7) 0.014(4) -0.001(6) F1 0.059(2) 0.191(5) 0.089(3) 0.002(3) 0.009(2) 0.009(3) F2 0.119(5) 0.415(14) 0.055(3) -0.003(5) 0.013(3) -0.053(7) F3 0.071(2) 0.187(5) 0.050(2) -0.028(3) -0.0186(18) -0.002(3) F4 0.087(4) 0.254(9) 0.254(9) -0.167(8) -0.030(4) 0.039(5) B2 0.045(3) 0.033(3) 0.049(3) -0.001(2) 0.000(2) -0.002(2) F5 0.0454(16) 0.0613(18) 0.0628(19) 0.0026(14) -0.0007(14) -0.0084(14) F6 0.0668(19) 0.0322(14) 0.0635(19) -0.0054(13) -0.0001(15) 0.0016(13) F7 0.081(2) 0.0599(19) 0.0492(17) -0.0089(14) 0.0087(16) 0.0112(16) F8 0.0503(16) 0.0390(14) 0.0628(18) -0.0036(13) -0.0072(14) -0.0016(12) O1W 0.27(2) 0.087(8) 0.103(9) 0.020(7) -0.049(11) -0.102(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N2 1.896(4) . ? Fe1 N4 1.925(3) . ? Fe1 N3 1.928(4) . ? Fe1 N1 1.976(3) . ? Fe1 P2 2.2558(11) . ? Fe1 P1 2.2867(11) . ? P1 C31 1.821(4) . ? P1 C1 1.831(4) . ? P1 C41 1.831(4) . ? P2 C61 1.812(4) . ? P2 C9 1.816(4) . ? P2 C51 1.826(4) . ? N1 C3 1.291(5) . ? N1 C2 1.495(5) . ? N2 C17 1.139(6) . ? N3 C19 1.141(6) . ? N4 C21 1.150(6) . ? C1 C2 1.533(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C10 1.539(5) . ? C2 H2A 1.0000 . ? C3 C4 1.464(6) . ? C3 H3A 0.9500 . ? C4 C5 1.397(5) . ? C4 C9 1.413(5) . ? C5 C6 1.387(6) . ? C5 H5A 0.9500 . ? C6 C7 1.378(7) . ? C6 H6A 0.9500 . ? C7 C8 1.384(6) . ? C7 H7A 0.9500 . ? C8 C9 1.386(6) . ? C8 H8A 0.9500 . ? C10 C11 1.519(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.392(6) . ? C11 C16 1.394(6) . ? C12 C13 1.380(6) . ? C12 H12A 0.9500 . ? C13 C14 1.375(8) . ? C13 H13A 0.9500 . ? C14 C15 1.382(9) . ? C14 H14A 0.9500 . ? C15 C16 1.387(7) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 C18 1.447(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.461(7) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.466(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C31 C32 1.372(6) . ? C31 C36 1.388(6) . ? C32 C33 1.385(7) . ? C32 H32A 0.9500 . ? C33 C34 1.385(7) . ? C33 H33A 0.9500 . ? C34 C35 1.367(7) . ? C34 H34A 0.9500 . ? C35 C36 1.383(6) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C41 C42 1.385(6) . ? C41 C46 1.389(6) . ? C42 C43 1.394(7) . ? C42 H42A 0.9500 . ? C43 C44 1.373(7) . ? C43 H43A 0.9500 . ? C44 C45 1.383(7) . ? C44 H44A 0.9500 . ? C45 C46 1.381(7) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C51 C52 1.389(6) . ? C51 C56 1.402(6) . ? C52 C53 1.384(6) . ? C52 H52A 0.9500 . ? C53 C54 1.375(7) . ? C53 H53A 0.9500 . ? C54 C55 1.375(7) . ? C54 H54A 0.9500 . ? C55 C56 1.384(6) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? C61 C62 1.391(6) . ? C61 C66 1.401(6) . ? C62 C63 1.387(6) . ? C62 H62A 0.9500 . ? C63 C64 1.385(8) . ? C63 H63A 0.9500 . ? C64 C65 1.372(8) . ? C64 H64A 0.9500 . ? C65 C66 1.392(6) . ? C65 H65A 0.9500 . ? C66 H66A 0.9500 . ? B1 F1 1.334(10) . ? B1 F3 1.337(9) . ? B1 F4 1.345(14) . ? B1 F2 1.452(17) . ? B2 F7 1.387(7) . ? B2 F6 1.388(6) . ? B2 F5 1.391(7) . ? B2 F8 1.396(6) . ? O1W H1WA 0.8399 . ? O1W H1WB 0.8399 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Fe1 N4 90.99(17) . . ? N2 Fe1 N3 176.51(15) . . ? N4 Fe1 N3 88.31(16) . . ? N2 Fe1 N1 92.41(13) . . ? N4 Fe1 N1 176.25(17) . . ? N3 Fe1 N1 88.20(13) . . ? N2 Fe1 P2 93.36(11) . . ? N4 Fe1 P2 92.25(11) . . ? N3 Fe1 P2 90.09(10) . . ? N1 Fe1 P2 89.12(9) . . ? N2 Fe1 P1 87.12(11) . . ? N4 Fe1 P1 94.28(11) . . ? N3 Fe1 P1 89.53(10) . . ? N1 Fe1 P1 84.32(9) . . ? P2 Fe1 P1 173.44(4) . . ? C31 P1 C1 107.99(18) . . ? C31 P1 C41 102.02(18) . . ? C1 P1 C41 105.57(19) . . ? C31 P1 Fe1 116.95(14) . . ? C1 P1 Fe1 100.76(13) . . ? C41 P1 Fe1 122.46(14) . . ? C61 P2 C9 107.45(18) . . ? C61 P2 C51 103.96(18) . . ? C9 P2 C51 100.43(16) . . ? C61 P2 Fe1 112.38(12) . . ? C9 P2 Fe1 107.02(13) . . ? C51 P2 Fe1 124.10(14) . . ? C3 N1 C2 118.5(3) . . ? C3 N1 Fe1 126.2(3) . . ? C2 N1 Fe1 114.4(2) . . ? C17 N2 Fe1 173.9(4) . . ? C19 N3 Fe1 176.4(4) . . ? C21 N4 Fe1 171.3(5) . . ? C2 C1 P1 107.7(3) . . ? C2 C1 H1A 110.2 . . ? P1 C1 H1A 110.2 . . ? C2 C1 H1B 110.2 . . ? P1 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? N1 C2 C1 107.4(3) . . ? N1 C2 C10 117.8(3) . . ? C1 C2 C10 110.1(3) . . ? N1 C2 H2A 107.0 . . ? C1 C2 H2A 107.0 . . ? C10 C2 H2A 107.0 . . ? N1 C3 C4 128.8(3) . . ? N1 C3 H3A 115.6 . . ? C4 C3 H3A 115.6 . . ? C5 C4 C9 118.2(4) . . ? C5 C4 C3 115.1(4) . . ? C9 C4 C3 126.5(3) . . ? C6 C5 C4 121.2(4) . . ? C6 C5 H5A 119.4 . . ? C4 C5 H5A 119.4 . . ? C7 C6 C5 120.1(4) . . ? C7 C6 H6A 119.9 . . ? C5 C6 H6A 119.9 . . ? C6 C7 C8 119.7(4) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C7 C8 C9 121.1(4) . . ? C7 C8 H8A 119.4 . . ? C9 C8 H8A 119.4 . . ? C8 C9 C4 119.7(3) . . ? C8 C9 P2 121.7(3) . . ? C4 C9 P2 118.3(3) . . ? C11 C10 C2 116.4(3) . . ? C11 C10 H10A 108.2 . . ? C2 C10 H10A 108.2 . . ? C11 C10 H10B 108.2 . . ? C2 C10 H10B 108.2 . . ? H10A C10 H10B 107.3 . . ? C12 C11 C16 118.4(4) . . ? C12 C11 C10 121.8(4) . . ? C16 C11 C10 119.8(4) . . ? C13 C12 C11 120.7(4) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C14 C13 C12 120.5(5) . . ? C14 C13 H13A 119.8 . . ? C12 C13 H13A 119.8 . . ? C13 C14 C15 119.9(4) . . ? C13 C14 H14A 120.1 . . ? C15 C14 H14A 120.1 . . ? C14 C15 C16 119.9(5) . . ? C14 C15 H15A 120.0 . . ? C16 C15 H15A 120.0 . . ? C15 C16 C11 120.7(5) . . ? C15 C16 H16A 119.7 . . ? C11 C16 H16A 119.7 . . ? N2 C17 C18 175.7(8) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 C20 178.5(5) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C22 178.6(8) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C32 C31 C36 118.3(4) . . ? C32 C31 P1 123.4(3) . . ? C36 C31 P1 118.2(3) . . ? C31 C32 C33 120.8(4) . . ? C31 C32 H32A 119.6 . . ? C33 C32 H32A 119.6 . . ? C32 C33 C34 120.2(5) . . ? C32 C33 H33A 119.9 . . ? C34 C33 H33A 119.9 . . ? C35 C34 C33 119.5(4) . . ? C35 C34 H34A 120.2 . . ? C33 C34 H34A 120.2 . . ? C34 C35 C36 119.9(4) . . ? C34 C35 H35A 120.0 . . ? C36 C35 H35A 120.0 . . ? C35 C36 C31 121.2(4) . . ? C35 C36 H36A 119.4 . . ? C31 C36 H36A 119.4 . . ? C42 C41 C46 119.5(4) . . ? C42 C41 P1 119.9(3) . . ? C46 C41 P1 120.6(3) . . ? C41 C42 C43 119.7(4) . . ? C41 C42 H42A 120.1 . . ? C43 C42 H42A 120.1 . . ? C44 C43 C42 120.5(4) . . ? C44 C43 H43A 119.7 . . ? C42 C43 H43A 119.7 . . ? C43 C44 C45 119.7(4) . . ? C43 C44 H44A 120.2 . . ? C45 C44 H44A 120.2 . . ? C46 C45 C44 120.3(4) . . ? C46 C45 H45A 119.8 . . ? C44 C45 H45A 119.8 . . ? C45 C46 C41 120.2(4) . . ? C45 C46 H46A 119.9 . . ? C41 C46 H46A 119.9 . . ? C52 C51 C56 118.2(4) . . ? C52 C51 P2 121.7(3) . . ? C56 C51 P2 119.8(3) . . ? C53 C52 C51 120.7(4) . . ? C53 C52 H52A 119.7 . . ? C51 C52 H52A 119.7 . . ? C54 C53 C52 120.1(4) . . ? C54 C53 H53A 119.9 . . ? C52 C53 H53A 119.9 . . ? C53 C54 C55 120.4(4) . . ? C53 C54 H54A 119.8 . . ? C55 C54 H54A 119.8 . . ? C54 C55 C56 119.9(4) . . ? C54 C55 H55A 120.1 . . ? C56 C55 H55A 120.1 . . ? C55 C56 C51 120.7(4) . . ? C55 C56 H56A 119.7 . . ? C51 C56 H56A 119.7 . . ? C62 C61 C66 119.1(3) . . ? C62 C61 P2 121.5(3) . . ? C66 C61 P2 118.6(3) . . ? C63 C62 C61 120.4(4) . . ? C63 C62 H62A 119.8 . . ? C61 C62 H62A 119.8 . . ? C64 C63 C62 119.9(5) . . ? C64 C63 H63A 120.1 . . ? C62 C63 H63A 120.1 . . ? C65 C64 C63 120.4(4) . . ? C65 C64 H64A 119.8 . . ? C63 C64 H64A 119.8 . . ? C64 C65 C66 120.3(4) . . ? C64 C65 H65A 119.9 . . ? C66 C65 H65A 119.9 . . ? C65 C66 C61 119.9(4) . . ? C65 C66 H66A 120.1 . . ? C61 C66 H66A 120.1 . . ? F1 B1 F3 114.9(6) . . ? F1 B1 F4 112.0(10) . . ? F3 B1 F4 111.7(10) . . ? F1 B1 F2 105.2(9) . . ? F3 B1 F2 106.3(10) . . ? F4 B1 F2 105.9(8) . . ? F7 B2 F6 109.9(4) . . ? F7 B2 F5 108.7(4) . . ? F6 B2 F5 110.1(5) . . ? F7 B2 F8 109.9(4) . . ? F6 B2 F8 108.2(4) . . ? F5 B2 F8 110.1(4) . . ? H1WA O1W H1WB 122.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C31 P1 C1 C2 99.5(3) . . . . ? C41 P1 C1 C2 -151.9(3) . . . . ? Fe1 P1 C1 C2 -23.6(3) . . . . ? C3 N1 C2 C1 113.5(4) . . . . ? Fe1 N1 C2 C1 -56.4(3) . . . . ? C3 N1 C2 C10 -11.4(5) . . . . ? Fe1 N1 C2 C10 178.7(3) . . . . ? P1 C1 C2 N1 48.9(3) . . . . ? P1 C1 C2 C10 178.3(3) . . . . ? C2 N1 C3 C4 175.9(3) . . . . ? Fe1 N1 C3 C4 -15.5(6) . . . . ? N1 C3 C4 C5 168.4(4) . . . . ? N1 C3 C4 C9 -16.8(6) . . . . ? C9 C4 C5 C6 0.7(6) . . . . ? C3 C4 C5 C6 176.0(4) . . . . ? C4 C5 C6 C7 -1.6(7) . . . . ? C5 C6 C7 C8 0.9(7) . . . . ? C6 C7 C8 C9 0.7(6) . . . . ? C7 C8 C9 C4 -1.6(6) . . . . ? C7 C8 C9 P2 -174.8(3) . . . . ? C5 C4 C9 C8 0.9(5) . . . . ? C3 C4 C9 C8 -173.8(3) . . . . ? C5 C4 C9 P2 174.3(3) . . . . ? C3 C4 C9 P2 -0.3(5) . . . . ? C61 P2 C9 C8 -30.1(4) . . . . ? C51 P2 C9 C8 78.2(3) . . . . ? Fe1 P2 C9 C8 -151.0(3) . . . . ? C61 P2 C9 C4 156.5(3) . . . . ? C51 P2 C9 C4 -95.1(3) . . . . ? Fe1 P2 C9 C4 35.6(3) . . . . ? N1 C2 C10 C11 -56.9(5) . . . . ? C1 C2 C10 C11 179.5(3) . . . . ? C2 C10 C11 C12 -49.7(5) . . . . ? C2 C10 C11 C16 132.6(4) . . . . ? C16 C11 C12 C13 -1.6(6) . . . . ? C10 C11 C12 C13 -179.4(4) . . . . ? C11 C12 C13 C14 0.5(7) . . . . ? C12 C13 C14 C15 0.4(7) . . . . ? C13 C14 C15 C16 -0.2(8) . . . . ? C14 C15 C16 C11 -0.9(7) . . . . ? C12 C11 C16 C15 1.8(6) . . . . ? C10 C11 C16 C15 179.6(4) . . . . ? C1 P1 C31 C32 14.1(5) . . . . ? C41 P1 C31 C32 -96.8(4) . . . . ? Fe1 P1 C31 C32 126.8(4) . . . . ? C1 P1 C31 C36 -169.2(3) . . . . ? C41 P1 C31 C36 79.8(4) . . . . ? Fe1 P1 C31 C36 -56.6(4) . . . . ? C36 C31 C32 C33 0.3(8) . . . . ? P1 C31 C32 C33 177.0(5) . . . . ? C31 C32 C33 C34 -0.7(9) . . . . ? C32 C33 C34 C35 1.7(9) . . . . ? C33 C34 C35 C36 -2.3(8) . . . . ? C34 C35 C36 C31 2.0(7) . . . . ? C32 C31 C36 C35 -1.0(7) . . . . ? P1 C31 C36 C35 -177.8(4) . . . . ? C31 P1 C41 C42 -101.1(4) . . . . ? C1 P1 C41 C42 146.1(3) . . . . ? Fe1 P1 C41 C42 32.1(4) . . . . ? C31 P1 C41 C46 75.8(3) . . . . ? C1 P1 C41 C46 -37.0(4) . . . . ? Fe1 P1 C41 C46 -151.0(3) . . . . ? C46 C41 C42 C43 0.4(7) . . . . ? P1 C41 C42 C43 177.4(4) . . . . ? C41 C42 C43 C44 -0.7(8) . . . . ? C42 C43 C44 C45 -0.1(8) . . . . ? C43 C44 C45 C46 1.1(7) . . . . ? C44 C45 C46 C41 -1.4(6) . . . . ? C42 C41 C46 C45 0.6(6) . . . . ? P1 C41 C46 C45 -176.3(3) . . . . ? C61 P2 C51 C52 -150.6(3) . . . . ? C9 P2 C51 C52 98.3(3) . . . . ? Fe1 P2 C51 C52 -20.6(4) . . . . ? C61 P2 C51 C56 35.2(3) . . . . ? C9 P2 C51 C56 -75.8(3) . . . . ? Fe1 P2 C51 C56 165.2(2) . . . . ? C56 C51 C52 C53 -1.6(6) . . . . ? P2 C51 C52 C53 -175.8(3) . . . . ? C51 C52 C53 C54 0.5(6) . . . . ? C52 C53 C54 C55 0.9(6) . . . . ? C53 C54 C55 C56 -1.1(6) . . . . ? C54 C55 C56 C51 0.0(6) . . . . ? C52 C51 C56 C55 1.4(5) . . . . ? P2 C51 C56 C55 175.8(3) . . . . ? C9 P2 C61 C62 -41.0(4) . . . . ? C51 P2 C61 C62 -146.9(3) . . . . ? Fe1 P2 C61 C62 76.4(3) . . . . ? C9 P2 C61 C66 148.9(3) . . . . ? C51 P2 C61 C66 43.0(3) . . . . ? Fe1 P2 C61 C66 -93.6(3) . . . . ? C66 C61 C62 C63 -2.2(6) . . . . ? P2 C61 C62 C63 -172.2(3) . . . . ? C61 C62 C63 C64 0.8(6) . . . . ? C62 C63 C64 C65 0.7(7) . . . . ? C63 C64 C65 C66 -0.7(7) . . . . ? C64 C65 C66 C61 -0.7(7) . . . . ? C62 C61 C66 C65 2.2(6) . . . . ? P2 C61 C66 C65 172.5(3) . . . . ? _refine_diff_density_max 0.764 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.053 _shelxl_version_number 2013-3 _shelx_res_file ; TITL cu_6e_0m in P2(1) CELL 1.54178 11.8424 10.3752 19.0248 90.000 103.524 90.000 ZERR 2.00 0.0003 0.0002 0.0004 0.000 0.001 0.000 LATT -1 SYMM -x, y+1/2, -z SFAC C H N B F P FE O UNIT 92 90 8 4 16 4 2 1 TEMP -126.150 SIZE 0.020 0.050 0.100 ACTA OMIT 0 0 1 OMIT 0 0 3 OMIT -1 0 2 L.S. 4 FMAP 2 PLAN 20 HTAB BOND $H CONF WGHT 0.048500 FVAR 0.16540 FE1 7 0.329140 0.454429 0.238799 11.00000 0.01769 0.03524 = 0.01674 0.00142 0.00481 -0.00383 P1 6 0.503661 0.367380 0.296407 11.00000 0.01786 0.04079 = 0.01856 0.00070 0.00468 -0.00296 P2 6 0.149899 0.534800 0.193464 11.00000 0.01907 0.03179 = 0.01811 0.00062 0.00376 -0.00278 N1 3 0.282952 0.414090 0.329680 11.00000 0.02260 0.02712 = 0.01994 -0.00225 0.00639 -0.00220 N2 3 0.391097 0.616783 0.274055 11.00000 0.02339 0.03606 = 0.03235 0.00529 0.00968 -0.00493 N3 3 0.275645 0.285258 0.204329 11.00000 0.01748 0.04909 = 0.02096 -0.00267 0.00465 0.00204 N4 3 0.374491 0.481785 0.149173 11.00000 0.02117 0.07767 = 0.02619 0.01235 0.00619 0.00034 C1 1 0.476798 0.333384 0.385532 11.00000 0.02056 0.04183 = 0.01979 0.00169 0.00479 -0.00109 AFIX 23 H1A 2 0.453375 0.242277 0.388310 11.00000 -1.20000 H1B 2 0.548154 0.348803 0.423707 11.00000 -1.20000 AFIX 0 C2 1 0.379345 0.423279 0.396119 11.00000 0.02323 0.03653 = 0.01592 0.00014 0.00393 -0.00492 AFIX 13 H2A 2 0.410278 0.513228 0.398150 11.00000 -1.20000 AFIX 0 C3 1 0.185700 0.363709 0.335149 11.00000 0.02611 0.02713 = 0.02171 -0.00160 0.00970 -0.00434 AFIX 43 H3A 2 0.184268 0.330281 0.381420 11.00000 -1.20000 AFIX 0 C4 1 0.077347 0.351097 0.279743 11.00000 0.02254 0.02970 = 0.02513 -0.00636 0.01134 -0.00391 C5 1 -0.005892 0.270733 0.298150 11.00000 0.03400 0.03875 = 0.03735 0.00114 0.01517 -0.01109 AFIX 43 H5A 2 0.012666 0.225148 0.342677 11.00000 -1.20000 AFIX 0 C6 1 -0.115169 0.256297 0.252576 11.00000 0.02882 0.04700 = 0.04748 -0.00615 0.01566 -0.01702 AFIX 43 H6A 2 -0.169934 0.199485 0.265460 11.00000 -1.20000 AFIX 0 C7 1 -0.144431 0.324232 0.188635 11.00000 0.02091 0.05084 = 0.04107 -0.01290 0.00474 -0.01026 AFIX 43 H7A 2 -0.219621 0.315318 0.157714 11.00000 -1.20000 AFIX 0 C8 1 -0.063706 0.405513 0.169701 11.00000 0.02464 0.04033 = 0.03018 -0.00540 0.00609 -0.00273 AFIX 43 H8A 2 -0.084483 0.452948 0.125858 11.00000 -1.20000 AFIX 0 C9 1 0.046932 0.418906 0.213601 11.00000 0.02318 0.03320 = 0.02273 -0.00519 0.00809 -0.00285 C10 1 0.350227 0.396286 0.469428 11.00000 0.02911 0.03676 = 0.01965 0.00251 0.00864 -0.00230 AFIX 23 H10A 2 0.326810 0.304803 0.470264 11.00000 -1.20000 H10B 2 0.421982 0.407698 0.507859 11.00000 -1.20000 AFIX 0 C11 1 0.255554 0.478858 0.488224 11.00000 0.03329 0.04452 = 0.01249 -0.00487 0.00555 -0.00196 C12 1 0.256118 0.612625 0.482554 11.00000 0.03949 0.04247 = 0.02256 -0.00488 0.00392 -0.00119 AFIX 43 H12A 2 0.316635 0.654107 0.466059 11.00000 -1.20000 AFIX 0 C13 1 0.169685 0.685566 0.500645 11.00000 0.05598 0.05503 = 0.02457 -0.00750 0.00395 0.01478 AFIX 43 H13A 2 0.170818 0.776715 0.496109 11.00000 -1.20000 AFIX 0 C14 1 0.081894 0.627291 0.525200 11.00000 0.04815 0.08558 = 0.02991 -0.01078 0.00933 0.02601 AFIX 43 H14A 2 0.022390 0.678038 0.537291 11.00000 -1.20000 AFIX 0 C15 1 0.080419 0.494770 0.532246 11.00000 0.03091 0.09828 = 0.03185 -0.00367 0.01287 0.00208 AFIX 43 H15A 2 0.020022 0.454284 0.549336 11.00000 -1.20000 AFIX 0 C16 1 0.167272 0.420932 0.514324 11.00000 0.03594 0.05579 = 0.02696 -0.00251 0.01240 -0.00565 AFIX 43 H16A 2 0.166576 0.329964 0.519897 11.00000 -1.20000 AFIX 0 C17 1 0.435449 0.708372 0.299687 11.00000 0.03902 0.05379 = 0.06548 -0.00698 0.02826 -0.01456 C18 1 0.495206 0.819111 0.337132 11.00000 0.11155 0.09815 = 0.18816 -0.08666 0.08876 -0.07286 AFIX 137 H18A 2 0.464508 0.838216 0.379565 11.00000 -1.50000 H18B 2 0.483128 0.893648 0.304590 11.00000 -1.50000 H18C 2 0.578464 0.800489 0.352609 11.00000 -1.50000 AFIX 0 C19 1 0.249024 0.182479 0.186402 11.00000 0.02498 0.04587 = 0.03615 -0.01445 0.00807 0.00082 C20 1 0.218107 0.049794 0.164327 11.00000 0.05764 0.05082 = 0.07264 -0.02277 0.01606 -0.00912 AFIX 137 H20A 2 0.288412 0.001818 0.161973 11.00000 -1.50000 H20B 2 0.164177 0.049611 0.116625 11.00000 -1.50000 H20C 2 0.180990 0.008935 0.199572 11.00000 -1.50000 AFIX 0 C21 1 0.391002 0.486745 0.092018 11.00000 0.03072 0.12842 = 0.03906 0.02116 0.01474 0.00244 C22 1 0.410519 0.490044 0.018742 11.00000 0.07020 0.21086 = 0.04414 0.03164 0.03081 0.00877 AFIX 137 H22A 2 0.367625 0.419467 -0.009821 11.00000 -1.50000 H22B 2 0.493645 0.480275 0.021143 11.00000 -1.50000 H22C 2 0.383335 0.572594 -0.004085 11.00000 -1.50000 AFIX 0 C31 1 0.630475 0.471774 0.309033 11.00000 0.01946 0.04121 = 0.02756 -0.00028 0.00707 0.00033 C32 1 0.705449 0.492430 0.374834 11.00000 0.04589 0.07024 = 0.03548 0.00803 0.00177 -0.02429 AFIX 43 H32A 2 0.689922 0.454321 0.416995 11.00000 -1.20000 AFIX 0 C33 1 0.803474 0.568129 0.380574 11.00000 0.05163 0.07870 = 0.04314 0.00858 -0.01435 -0.03581 AFIX 43 H33A 2 0.854177 0.582367 0.426576 11.00000 -1.20000 AFIX 0 C34 1 0.827828 0.623146 0.319462 11.00000 0.03076 0.04945 = 0.05951 0.00214 0.00861 -0.01517 AFIX 43 H34A 2 0.896152 0.673194 0.323191 11.00000 -1.20000 AFIX 0 C35 1 0.752856 0.604926 0.253735 11.00000 0.03536 0.05351 = 0.04261 0.00290 0.01689 -0.00806 AFIX 43 H35A 2 0.767458 0.644933 0.211823 11.00000 -1.20000 AFIX 0 C36 1 0.655722 0.528183 0.248327 11.00000 0.02711 0.06074 = 0.02923 0.00172 0.00880 -0.00979 AFIX 43 H36A 2 0.605354 0.513801 0.202230 11.00000 -1.20000 AFIX 0 C41 1 0.558504 0.216501 0.267066 11.00000 0.02015 0.04456 = 0.02886 0.00002 0.00903 -0.00570 C42 1 0.531671 0.183798 0.194469 11.00000 0.03244 0.06558 = 0.02622 -0.00421 0.00821 0.01323 AFIX 43 H42A 2 0.482258 0.237678 0.160151 11.00000 -1.20000 AFIX 0 C43 1 0.577462 0.071500 0.171956 11.00000 0.04946 0.07749 = 0.03754 -0.01382 0.01859 0.01519 AFIX 43 H43A 2 0.558381 0.048586 0.122232 11.00000 -1.20000 AFIX 0 C44 1 0.649910 -0.006235 0.221072 11.00000 0.03803 0.05702 = 0.05667 -0.00263 0.02224 0.00990 AFIX 43 H44A 2 0.680774 -0.082712 0.205437 11.00000 -1.20000 AFIX 0 C45 1 0.677741 0.027355 0.293441 11.00000 0.02605 0.04682 = 0.05300 0.01016 0.00975 0.00167 AFIX 43 H45A 2 0.728951 -0.025461 0.327415 11.00000 -1.20000 AFIX 0 C46 1 0.631472 0.137247 0.316548 11.00000 0.02726 0.04348 = 0.03228 0.00489 0.00554 -0.00723 AFIX 43 H46A 2 0.649615 0.158725 0.366472 11.00000 -1.20000 AFIX 0 C51 1 0.095131 0.683196 0.225062 11.00000 0.02618 0.03144 = 0.02293 0.00495 0.00883 -0.00412 C52 1 0.144276 0.734775 0.292662 11.00000 0.02617 0.03442 = 0.02733 -0.00018 0.00570 -0.00360 AFIX 43 H52A 2 0.211221 0.695551 0.322266 11.00000 -1.20000 AFIX 0 C53 1 0.096726 0.842736 0.317348 11.00000 0.04156 0.03808 = 0.03878 -0.00822 0.01249 -0.00649 AFIX 43 H53A 2 0.131429 0.877526 0.363539 11.00000 -1.20000 AFIX 0 C54 1 -0.000613 0.899712 0.275158 11.00000 0.04409 0.03249 = 0.04225 -0.00273 0.02066 0.00206 AFIX 43 H54A 2 -0.032246 0.974536 0.292043 11.00000 -1.20000 AFIX 0 C55 1 -0.052457 0.849032 0.208657 11.00000 0.03732 0.04422 = 0.03594 0.01063 0.01567 0.00768 AFIX 43 H55A 2 -0.120512 0.887847 0.180070 11.00000 -1.20000 AFIX 0 C56 1 -0.005285 0.741380 0.183470 11.00000 0.02694 0.03889 = 0.02438 0.00240 0.00934 -0.00207 AFIX 43 H56A 2 -0.041324 0.706546 0.137519 11.00000 -1.20000 AFIX 0 C61 1 0.118493 0.553732 0.096136 11.00000 0.02043 0.04129 = 0.02281 0.00032 0.00532 0.00222 C62 1 0.090748 0.448686 0.049896 11.00000 0.03358 0.04684 = 0.02299 -0.00069 0.00392 -0.00339 AFIX 43 H62A 2 0.078586 0.366524 0.068901 11.00000 -1.20000 AFIX 0 C63 1 0.080726 0.463120 -0.023771 11.00000 0.04418 0.06664 = 0.02703 -0.01107 0.00466 0.00231 AFIX 43 H63A 2 0.060772 0.391269 -0.055175 11.00000 -1.20000 AFIX 0 C64 1 0.099858 0.582484 -0.051499 11.00000 0.05408 0.07812 = 0.02113 0.00709 0.01090 0.00845 AFIX 43 H64A 2 0.092135 0.592439 -0.102041 11.00000 -1.20000 AFIX 0 C65 1 0.129901 0.686435 -0.006392 11.00000 0.04899 0.05717 = 0.03119 0.01401 0.01479 0.01024 AFIX 43 H65A 2 0.143750 0.767726 -0.025773 11.00000 -1.20000 AFIX 0 C66 1 0.140161 0.673224 0.067657 11.00000 0.03323 0.04638 = 0.02647 0.00461 0.00997 0.00263 AFIX 43 H66A 2 0.161819 0.745128 0.098810 11.00000 -1.20000 AFIX 0 B1 4 0.278659 0.130210 -0.022677 11.00000 0.06259 0.21040 = 0.05767 -0.05378 0.01411 -0.00094 F1 5 0.168911 0.133290 -0.016219 11.00000 0.05860 0.19139 = 0.08936 0.00208 0.00914 0.00932 F2 5 0.285299 0.227463 -0.076425 11.00000 0.11870 0.41516 = 0.05494 -0.00270 0.01277 -0.05317 F3 5 0.357885 0.162741 0.037083 11.00000 0.07072 0.18663 = 0.05000 -0.02751 -0.01863 -0.00224 F4 5 0.304834 0.017685 -0.050203 11.00000 0.08737 0.25351 = 0.25418 -0.16694 -0.03019 0.03926 B2 4 0.678046 0.531039 0.564973 11.00000 0.04497 0.03301 = 0.04858 -0.00133 -0.00034 -0.00245 F5 5 0.782713 0.576757 0.553600 11.00000 0.04541 0.06128 = 0.06285 0.00259 -0.00070 -0.00837 F6 5 0.670843 0.398643 0.554584 11.00000 0.06682 0.03215 = 0.06346 -0.00545 -0.00007 0.00157 F7 5 0.672376 0.560472 0.635177 11.00000 0.08074 0.05991 = 0.04922 -0.00891 0.00871 0.01122 F8 5 0.585194 0.588164 0.516059 11.00000 0.05029 0.03896 = 0.06282 -0.00358 -0.00716 -0.00162 O1W 8 0.435639 0.786790 0.116130 10.50000 0.26605 0.08734 = 0.10329 0.02008 -0.04945 -0.10203 AFIX 3 H1WA 2 0.400229 0.826730 0.079110 10.50000 -1.50000 H1WB 2 0.419449 0.710650 0.125130 10.50000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM cu_6e_0m in P2(1) REM R1 = 0.0355 for 6820 Fo > 4sig(Fo) and 0.0394 for all 7510 data REM 580 parameters refined using 1 restraints END WGHT 0.0485 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y-1/2, -z+1 HTAB C1 F7_$1 HTAB C1 F8_$1 HTAB C1 F6 HTAB C2 N2 HTAB C10 F8_$1 EQIV $2 -x+1, y+1/2, -z+1 HTAB C18 F6_$2 HTAB C22 F2 EQIV $3 -x+1, y+1/2, -z HTAB C22 F4_$3 HTAB C42 F3 HTAB C52 N2 EQIV $4 -x, y+1/2, -z HTAB C56 F1_$4 HTAB O1W N4 REM Highest difference peak 0.764, deepest hole -0.303, 1-sigma level 0.053 Q1 1 0.3914 0.7932 -0.0333 11.00000 0.05 0.76 Q2 1 0.3501 0.3804 -0.0347 11.00000 0.05 0.63 Q3 1 0.3172 -0.0386 0.0138 11.00000 0.05 0.37 Q4 1 0.3282 -0.0782 0.0021 11.00000 0.05 0.37 Q5 1 0.4266 0.6276 0.0410 11.00000 0.05 0.30 Q6 1 0.2157 0.1941 -0.0534 11.00000 0.05 0.27 Q7 1 0.4015 0.5890 0.1129 11.00000 0.05 0.26 Q8 1 0.3121 0.0391 -0.0673 11.00000 0.05 0.24 Q9 1 0.3645 0.8683 0.0378 11.00000 0.05 0.24 Q10 1 0.3985 0.1371 -0.0308 11.00000 0.05 0.24 Q11 1 0.3992 0.1927 -0.0812 11.00000 0.05 0.24 Q12 1 0.5042 0.3290 -0.0069 11.00000 0.05 0.23 Q13 1 0.5160 0.4272 0.0277 11.00000 0.05 0.23 Q14 1 0.4056 0.2891 0.0227 11.00000 0.05 0.22 Q15 1 0.2404 0.2605 0.4569 11.00000 0.05 0.21 Q16 1 0.4540 0.8211 0.0682 11.00000 0.05 0.20 Q17 1 0.2208 0.4530 0.5165 11.00000 0.05 0.19 Q18 1 0.4980 0.5287 0.0241 11.00000 0.05 0.18 Q19 1 0.0434 0.6052 0.4437 11.00000 0.05 0.18 Q20 1 0.1890 0.0134 -0.0016 11.00000 0.05 0.18 ; _shelx_res_checksum 4031 _shelx_hkl_file ; 1 0 0 41.93 3.09 1 0 0 42.01 3.10 1 0 0 44.03 3.09 -1 0 0 42.72 3.09 -1 0 0 42.49 2.78 -2 0 0 96.54 5.95 2 0 0 91.33 6.63 2 0 0 87.17 6.61 2 0 0 90.14 6.62 3 0 0 55.13 3.97 3 0 0 52.06 3.96 3 0 0 54.05 3.95 4 0 0 200.55 15.92 4 0 0 236.94 15.94 4 0 0 224.49 15.95 5 0 0 85.97 6.18 5 0 0 81.00 6.12 6 0 0 93.61 6.97 -7 0 0 4.21 0.67 -7 0 0 4.11 0.68 7 0 0 4.43 0.73 -8 0 0 2.16 0.59 -8 0 0 2.07 0.67 -8 0 0 1.85 0.56 -8 0 0 2.24 0.57 8 0 0 2.04 0.62 -9 0 0 0.51 0.50 -9 0 0 0.77 0.53 9 0 0 0.99 0.58 -9 0 0 1.05 0.49 -10 0 0 0.19 0.41 -10 0 0 0.48 0.57 -10 0 0 0.74 0.54 -11 0 0 3.58 0.83 -11 0 0 2.68 0.66 -12 0 0 31.73 2.39 -12 0 0 29.96 2.23 -13 0 0 0.31 0.44 0 -1 0 -0.73 0.11 0 1 0 -0.63 0.11 0 1 0 -0.64 0.12 1 -1 0 143.39 10.50 -1 -1 0 148.49 10.52 1 -1 0 144.87 10.49 1 1 0 145.46 10.53 2 -1 0 108.89 7.62 2 -1 0 110.87 7.61 2 -1 0 108.25 7.68 -2 -1 0 111.05 7.64 2 1 0 87.23 7.65 -3 -1 0 648.10 48.09 3 -1 0 677.21 48.08 3 -1 0 663.43 48.09 3 -1 0 690.43 48.30 -3 1 0 673.01 43.28 3 1 0 674.47 48.13 4 -1 0 88.01 6.20 4 -1 0 94.96 6.18 4 -1 0 85.24 6.18 -4 1 0 75.03 5.54 4 1 0 77.56 6.20 5 -1 0 20.81 1.69 5 -1 0 20.12 1.70 6 -1 0 50.02 4.25 6 1 0 62.90 4.37 7 1 0 8.78 1.13 -7 1 0 8.43 0.92 -7 1 0 7.57 0.93 -8 -1 0 0.57 0.48 -8 -1 0 0.65 0.54 -8 -1 0 0.64 0.51 8 -1 0 0.65 0.45 -8 -1 0 0.67 0.49 -8 1 0 1.12 0.45 8 1 0 1.10 0.55 -8 1 0 0.97 0.50 -8 1 0 1.24 0.49 -9 -1 0 6.71 1.02 -9 -1 0 6.15 0.92 -9 -1 0 5.90 0.94 -9 -1 0 6.82 0.97 -9 1 0 5.06 0.81 -9 1 0 5.66 0.78 9 1 0 5.11 1.08 -9 1 0 5.76 0.87 -10 -1 0 1.24 0.64 -10 -1 0 1.65 0.58 -10 1 0 7.27 0.94 -11 -1 0 8.74 1.20 -11 -1 0 8.73 1.17 -11 1 0 9.53 1.24 -11 1 0 8.58 1.05 -12 -1 0 1.75 0.55 -12 -1 0 1.61 0.72 -12 -1 0 2.05 0.67 -12 1 0 3.00 0.69 -13 -1 0 4.90 0.74 13 -1 0 4.39 0.90 -13 1 0 3.25 0.63 0 -2 0 407.41 32.84 0 2 0 483.10 32.86 0 2 0 484.21 32.68 1 -2 0 45.53 3.64 1 -2 0 47.41 3.71 1 -2 0 44.71 3.66 -1 -2 0 46.98 3.67 -1 2 0 57.88 3.69 1 2 0 56.95 3.70 2 -2 0 432.87 32.45 -2 -2 0 442.44 32.50 2 -2 0 411.17 32.47 2 -2 0 434.77 32.64 2 2 0 482.10 32.32 2 2 0 481.13 32.53 2 2 0 485.54 32.53 3 -2 0 386.27 27.92 3 -2 0 364.34 27.76 3 -2 0 381.32 27.75 -3 -2 0 358.87 27.78 3 2 0 427.68 27.86 -3 2 0 402.23 25.02 4 -2 0 178.47 13.39 4 -2 0 175.08 13.49 4 2 0 194.22 13.50 -4 2 0 193.58 12.10 5 -2 0 119.92 8.15 5 -2 0 116.68 8.22 5 2 0 102.35 8.22 -5 2 0 104.88 7.35 6 -2 0 78.15 5.13 6 -2 0 72.78 5.14 -6 2 0 59.49 4.58 6 2 0 59.36 5.16 7 -2 0 70.59 5.26 -7 -2 0 67.68 4.82 -7 -2 0 66.83 4.61 -7 -2 0 65.89 5.14 -7 2 0 70.92 4.70 7 2 0 68.02 5.38 -7 2 0 72.24 4.55 8 -2 0 17.88 1.79 -8 -2 0 16.86 1.71 -8 -2 0 17.64 1.68 -8 -2 0 18.00 1.84 -8 2 0 21.78 1.64 8 2 0 21.32 2.11 -8 2 0 21.17 1.52 8 2 0 19.44 1.99 -8 2 0 19.64 1.61 -9 -2 0 4.21 0.86 -9 -2 0 3.78 0.86 -9 -2 0 3.76 0.83 -10 -2 0 4.54 0.94 -10 -2 0 4.89 0.91 -10 -2 0 4.47 0.91 -10 2 0 7.40 0.94 -10 2 0 6.42 0.92 -11 -2 0 10.75 1.36 -11 -2 0 9.92 1.20 -11 -2 0 11.65 1.39 -11 2 0 11.93 1.06 -11 2 0 11.38 1.30 -12 -2 0 8.18 1.08 -12 -2 0 6.87 1.10 -12 -2 0 8.48 1.04 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30.37 2.38 -6 2 -3 30.93 2.55 7 -2 3 35.21 3.09 -7 -2 -3 30.52 3.00 7 2 3 37.19 3.18 7 2 3 38.06 3.05 -7 2 -3 38.37 2.81 -7 2 -3 37.51 2.97 -7 2 -3 39.08 2.69 8 2 3 5.92 1.14 -8 2 -3 6.00 0.94 -8 2 -3 7.02 0.98 -8 2 -3 6.21 0.97 -9 -2 -3 2.07 0.81 -9 -2 -3 1.89 0.74 -9 2 -3 1.32 0.65 -9 2 -3 1.88 0.63 9 2 3 1.88 0.83 -9 2 -3 1.87 0.66 -10 -2 -3 63.90 4.45 -10 -2 -3 64.27 4.36 -10 -2 -3 64.19 4.71 -10 2 -3 55.31 4.19 10 2 3 54.47 4.69 -10 2 -3 57.30 4.26 -11 -2 -3 10.19 1.29 11 -2 3 9.05 1.44 -11 2 -3 5.63 0.97 -11 2 -3 6.07 0.87 11 2 3 5.32 1.15 12 -2 3 6.81 1.24 -12 -2 -3 7.44 1.03 -12 2 -3 11.07 1.14 -12 2 -3 10.49 0.85 12 2 3 10.68 1.39 -13 -3 3 13.38 1.35 -13 -3 3 12.70 1.15 -13 3 3 9.33 0.88 -12 -3 3 7.37 0.99 -12 -3 3 9.20 1.29 -12 -3 3 8.59 1.11 -12 3 3 7.86 0.89 -11 -3 3 20.57 1.86 -11 -3 3 20.69 1.76 -11 -3 3 19.99 1.80 -11 3 3 17.34 1.58 -11 3 3 16.00 1.52 -11 3 3 15.73 1.48 -10 -3 3 21.96 2.01 -10 -3 3 21.36 1.96 -10 -3 3 21.38 1.99 -10 -3 3 21.74 2.06 -10 3 3 22.81 1.73 -10 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52.22 4.08 1 -4 3 52.07 4.13 -1 -4 -3 50.70 4.07 1 4 3 54.40 3.62 1 4 3 58.04 4.11 -2 -4 -3 28.73 2.34 2 -4 3 30.41 2.42 2 -4 3 29.90 2.34 2 4 3 24.44 2.31 3 -4 3 20.76 1.91 3 -4 3 21.87 1.85 -3 -4 -3 18.71 1.81 3 4 3 20.33 1.84 4 -4 3 1.22 0.55 4 -4 3 1.56 0.54 4 4 3 2.26 0.58 -5 -4 -3 8.43 1.23 5 -4 3 7.68 1.21 5 -4 3 8.12 1.18 -5 4 -3 9.99 1.05 5 4 3 11.25 1.27 -5 4 -3 8.82 1.00 5 4 3 10.17 1.24 -5 4 -3 9.82 1.13 -5 4 -3 9.81 0.95 -6 -4 -3 53.79 4.15 -6 -4 -3 51.99 3.93 6 -4 3 50.21 4.19 6 -4 3 54.08 4.18 6 -4 3 51.40 4.38 -6 4 -3 50.22 3.96 -6 4 -3 51.66 3.70 -6 4 -3 48.17 3.54 -6 4 -3 49.05 3.07 6 4 3 53.22 4.19 6 4 3 50.92 4.01 -7 -4 -3 79.83 6.06 -7 -4 -3 81.53 5.78 7 -4 3 77.33 6.15 7 -4 3 76.89 6.19 7 -4 3 77.42 6.42 -7 4 -3 79.47 4.56 7 4 3 81.36 5.93 7 4 3 74.92 6.14 -7 4 -3 77.53 5.83 -7 4 -3 82.54 5.47 -7 4 -3 76.31 5.28 -8 -4 -3 9.30 1.49 8 -4 3 8.80 1.55 -8 4 -3 10.61 1.22 -8 4 -3 11.00 1.18 8 4 3 11.75 1.65 -8 4 -3 11.11 1.31 -8 4 -3 10.98 1.30 9 -4 3 16.69 2.00 -9 -4 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1.23 0 4 -10 8.49 1.22 0 4 -10 10.47 1.05 0 4 10 7.81 1.16 0 4 10 9.96 0.95 0 4 10 8.14 1.25 0 4 10 8.14 1.08 1 -4 10 12.24 1.63 1 -4 10 13.07 1.45 1 -4 10 13.02 1.65 1 -4 10 13.02 1.50 -1 -4 -10 12.18 1.47 -1 -4 -10 10.23 1.44 -1 4 -10 11.32 1.61 -1 4 -10 11.95 1.45 1 4 10 13.28 1.08 1 4 10 13.63 1.39 1 4 10 13.05 1.45 1 4 10 12.30 1.51 2 -4 10 6.26 1.19 2 -4 10 5.11 1.09 2 -4 10 5.88 0.99 -2 -4 -10 5.24 0.97 -2 -4 -10 5.83 1.01 2 -4 10 5.86 1.00 -2 4 -10 3.80 0.87 2 4 10 3.68 0.94 2 4 10 3.58 0.89 2 4 10 3.26 0.83 -2 4 -10 4.31 1.05 2 4 10 3.97 0.64 -3 -4 -10 11.96 1.48 3 -4 10 11.89 1.50 3 4 10 7.50 0.85 -3 4 -10 8.97 1.22 -3 4 -10 6.98 1.27 3 4 10 8.35 1.31 3 4 10 9.08 1.12 3 4 10 9.06 1.37 4 -4 10 3.85 0.96 4 -4 10 4.10 1.18 -4 -4 -10 4.08 1.01 4 4 10 4.84 0.90 -4 4 -10 3.19 0.96 -4 4 -10 4.91 0.79 -4 4 -10 4.78 0.90 4 4 10 4.63 1.07 -5 -4 -10 21.83 2.39 5 -4 10 21.32 2.67 5 -4 10 22.32 2.38 -5 4 -10 25.76 2.61 5 4 10 26.11 2.26 5 4 10 25.76 2.57 -5 4 -10 24.74 2.14 6 -4 10 5.18 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0.85 -9 5 10 3.83 1.02 -8 -5 10 5.60 1.32 -8 -5 10 4.86 0.98 -8 -5 10 5.67 0.98 -8 -5 10 4.42 0.95 -8 5 10 8.51 1.37 8 5 -10 6.77 1.21 8 5 -10 6.65 0.82 -8 5 10 7.14 0.99 -8 5 10 6.01 1.12 -8 5 10 7.13 1.29 -7 -5 10 30.48 2.43 -7 -5 10 32.47 2.52 -7 -5 10 30.94 2.32 -7 -5 10 32.83 3.07 -7 -5 10 31.83 2.76 -7 5 10 23.20 2.47 -7 5 10 24.99 1.65 -7 5 10 21.97 2.57 -7 5 10 23.08 2.39 -7 5 10 23.89 1.98 7 5 -10 22.63 2.48 7 5 -10 21.90 1.70 -6 -5 10 7.20 1.18 -6 -5 10 6.97 1.13 -6 -5 10 6.84 1.40 -6 -5 10 6.58 1.15 -6 5 10 7.37 0.63 6 5 -10 7.73 0.93 -6 5 10 6.76 0.70 6 5 -10 6.29 1.17 6 5 -10 7.51 0.90 -6 5 10 7.66 0.63 -6 5 10 6.56 1.17 -6 5 10 7.35 0.97 -6 5 10 7.99 1.21 -6 5 10 8.11 1.38 -5 -5 10 60.88 4.99 -5 -5 10 62.81 4.70 -5 -5 10 61.49 4.49 5 -5 -10 58.03 4.52 -5 -5 10 61.08 5.14 -5 -5 10 62.41 4.31 -5 5 10 59.72 3.63 -5 5 10 60.15 3.68 5 5 -10 60.61 4.71 -5 5 10 59.25 3.69 -5 5 10 60.64 3.96 -5 5 10 59.92 4.73 5 5 -10 60.93 3.45 5 5 -10 61.43 3.23 5 5 -10 59.48 4.69 -5 5 10 62.20 4.42 -4 -5 10 8.74 1.48 4 -5 -10 9.88 1.06 -4 -5 10 10.22 1.44 -4 -5 10 9.41 1.43 4 5 -10 10.85 1.02 -4 5 10 11.37 1.00 -4 5 10 9.18 1.27 -4 5 10 10.92 1.46 -4 5 10 11.12 1.47 -4 5 10 10.09 0.86 4 5 -10 11.03 1.10 4 5 -10 10.00 1.44 3 -5 -10 0.58 0.38 -3 -5 10 0.67 0.49 -3 -5 10 0.45 0.62 -3 -5 10 0.84 0.62 -3 -5 10 0.34 0.71 -3 5 10 0.36 0.39 -3 5 10 0.05 0.27 3 5 -10 0.18 0.44 3 5 -10 0.45 0.48 -3 5 10 0.05 0.51 3 5 -10 -0.05 0.55 -3 5 10 0.24 0.44 -3 5 10 -0.16 0.51 -2 -5 10 1.96 0.93 -2 -5 10 1.31 0.76 -2 -5 10 1.61 0.74 -2 -5 10 2.10 0.67 -2 5 10 4.08 0.81 2 5 -10 3.78 0.59 -2 5 10 2.68 0.70 -2 5 10 3.25 0.59 2 5 -10 3.47 0.66 2 5 -10 3.20 0.82 -2 5 10 3.87 0.67 -1 -5 10 56.01 4.08 -1 -5 10 59.63 4.65 -1 -5 10 54.18 4.31 -1 -5 10 52.72 4.29 -1 -5 10 54.97 4.47 1 -5 -10 55.74 4.26 -1 5 10 49.56 4.31 1 5 -10 49.83 2.80 -1 5 10 52.78 3.70 1 5 -10 49.18 3.05 1 5 -10 53.75 4.14 -1 5 10 51.22 4.00 -1 5 10 52.17 2.85 0 -5 10 27.86 2.49 0 -5 10 28.42 2.35 0 -5 10 30.60 2.62 0 -5 -10 29.58 2.46 0 -5 10 31.03 2.75 0 5 -10 22.53 2.33 0 5 10 25.41 1.67 0 5 10 24.85 2.30 0 5 10 22.62 2.08 0 5 -10 24.70 1.58 0 5 10 24.91 2.51 1 -5 10 7.05 1.22 1 -5 10 7.87 1.19 1 -5 10 8.59 1.44 1 -5 10 10.07 1.52 -1 -5 -10 8.92 1.33 -1 -5 -10 7.39 1.23 1 5 10 8.77 1.26 -1 5 -10 8.66 1.22 -1 5 -10 9.50 1.45 1 5 10 8.44 1.29 -1 5 -10 7.89 0.92 1 5 10 9.33 0.94 1 5 10 9.10 1.21 2 -5 10 1.43 0.72 2 -5 10 1.59 0.82 2 -5 10 1.27 0.83 -2 -5 -10 2.08 0.78 2 -5 10 1.04 0.67 2 5 10 2.69 0.61 2 5 10 2.84 0.86 2 5 10 2.78 0.80 2 5 10 2.47 0.78 -2 5 -10 2.56 0.94 -2 5 -10 1.53 0.60 -2 5 -10 2.69 0.78 3 -5 10 1.61 0.89 -3 5 -10 3.69 0.71 3 5 10 4.68 1.09 -3 5 -10 4.79 0.90 -3 5 -10 3.99 1.11 3 5 10 4.23 0.70 -4 -5 -10 4.79 1.14 4 -5 10 4.81 1.27 4 -5 10 5.42 1.19 4 5 10 7.70 1.40 4 5 10 7.07 1.06 -4 5 -10 8.19 1.40 -4 5 -10 8.74 1.20 4 5 10 8.76 0.91 -4 5 -10 6.46 0.84 -5 -5 -10 1.27 0.84 5 -5 10 1.28 0.81 5 -5 10 1.06 0.89 -5 5 -10 1.71 0.90 5 5 10 1.36 0.89 5 5 10 1.17 0.63 -6 -5 -10 34.92 2.75 6 -5 10 28.54 2.64 -6 -5 -10 31.91 2.83 6 -5 10 33.09 3.00 6 5 10 21.90 2.35 -6 5 -10 22.36 2.69 6 5 10 23.93 2.74 7 -5 10 7.20 1.43 -7 -5 -10 7.67 1.42 7 -5 10 9.47 1.45 -7 -5 -10 9.67 1.38 7 5 10 12.02 1.38 -7 5 -10 12.69 1.52 -7 5 -10 13.05 1.72 7 5 10 13.40 1.79 -8 -5 -10 1.46 0.57 8 -5 10 1.82 0.81 8 -5 10 1.81 0.79 -8 -5 -10 1.97 0.82 8 5 10 1.57 0.85 -8 5 -10 2.34 0.72 8 5 10 1.28 0.62 -8 5 -10 2.22 0.73 9 -5 10 0.10 0.54 9 -5 10 -0.08 0.53 -9 -5 -10 0.54 0.57 9 5 10 0.59 0.66 -9 5 -10 2.10 0.58 -11 -6 10 4.19 0.58 -11 -6 10 3.55 0.77 -11 -6 10 3.56 0.85 -11 -6 10 4.51 0.75 -11 6 10 3.53 0.69 -10 -6 10 5.77 0.91 -10 -6 10 5.71 0.98 -10 -6 10 6.72 1.19 -10 -6 10 4.97 0.99 -10 6 10 7.99 1.03 10 6 -10 7.58 1.17 -9 -6 10 0.64 0.56 -9 -6 10 0.98 0.69 -9 -6 10 1.26 0.86 -9 -6 10 0.85 0.66 9 6 -10 2.17 0.55 -9 6 10 1.73 0.75 9 6 -10 1.83 0.82 -9 6 10 2.22 0.35 -9 6 10 2.46 0.32 -8 -6 10 2.18 0.79 -8 -6 10 2.90 0.85 -8 -6 10 3.00 1.07 -8 -6 10 2.90 0.87 8 6 -10 3.29 0.94 -8 6 10 3.53 1.05 -8 6 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1.25 -7 -7 10 6.11 1.17 -7 -7 10 5.93 1.14 -7 7 10 6.18 0.75 7 7 -10 5.86 1.18 -7 7 10 5.24 0.86 -7 7 10 5.72 0.67 7 7 -10 6.90 0.91 7 7 -10 6.91 0.88 -6 -7 10 1.49 0.89 -6 -7 10 1.72 1.15 6 7 -10 2.73 0.69 -6 7 10 2.86 0.55 -6 7 10 3.21 0.53 6 7 -10 3.11 0.71 -6 7 10 3.70 0.73 -6 7 10 2.96 0.96 6 7 -10 2.34 0.95 -5 -7 10 40.24 3.58 -5 -7 10 40.16 3.95 -5 7 10 42.02 2.72 -5 7 10 40.72 2.86 -5 7 10 41.13 3.29 5 7 -10 38.84 2.58 5 7 -10 42.70 2.46 5 7 -10 41.39 3.54 -4 -7 10 6.78 0.95 -4 -7 10 5.45 1.16 -4 -7 10 5.81 1.27 -4 7 10 4.28 0.71 4 7 -10 3.23 1.03 4 7 -10 3.45 0.78 4 7 -10 4.41 0.85 -4 7 10 3.39 0.94 -4 7 10 4.37 0.77 -3 -7 10 18.40 2.15 -3 -7 10 17.99 2.34 -3 -7 10 19.25 1.93 -3 7 10 19.04 1.46 3 7 -10 19.45 1.51 3 7 -10 19.93 1.65 3 7 -10 17.68 2.10 -3 7 10 19.13 1.71 -2 -7 10 4.44 0.92 -2 -7 10 4.85 1.28 -2 -7 10 4.37 1.11 -2 -7 10 3.99 1.06 -2 7 10 3.32 0.78 2 7 -10 5.06 1.10 -2 7 10 2.34 0.63 2 7 -10 3.73 1.14 2 7 -10 3.54 0.69 2 7 -10 3.02 0.79 -1 -7 10 19.74 2.48 -1 -7 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-7 0 21 0.16 0.31 -6 0 21 11.77 1.34 -6 0 21 10.95 1.09 -5 0 21 6.53 0.88 -5 0 21 6.41 1.06 -4 0 21 6.42 1.04 -4 0 21 6.63 0.91 -3 0 21 0.69 0.68 -3 0 21 0.85 0.57 -3 0 21 0.51 0.39 -2 0 21 5.93 0.98 -2 0 21 6.01 0.80 2 0 -21 4.19 0.67 -2 0 21 4.70 0.83 -1 0 21 1.53 0.58 1 0 -21 1.60 0.68 -1 0 21 1.53 0.60 1 0 -21 0.89 0.49 -1 0 21 1.39 0.71 0 0 -21 19.21 1.84 0 0 21 19.60 1.72 0 0 21 19.68 1.78 -1 0 -21 1.80 0.64 1 0 21 1.16 0.60 -7 -1 21 8.07 0.83 -7 1 21 5.93 0.94 -6 -1 21 4.53 0.69 -6 -1 21 5.21 0.86 -6 1 21 4.82 0.87 -6 1 21 4.94 0.64 -5 -1 21 5.97 0.88 -5 -1 21 6.61 1.07 -5 1 21 8.88 1.15 -5 1 21 7.99 0.93 -4 -1 21 2.18 0.65 -4 -1 21 2.40 0.41 -4 -1 21 2.54 0.79 -3 -1 21 1.34 0.49 -3 -1 21 1.17 0.57 -3 -1 21 0.71 0.69 3 1 -21 1.63 0.47 -3 1 21 1.21 0.58 -3 1 21 1.37 0.69 -2 -1 21 10.48 1.12 2 1 -21 5.58 0.73 -2 1 21 5.77 0.99 -2 1 21 7.42 0.99 -2 1 21 6.65 0.86 2 1 -21 7.08 1.07 1 -1 -21 25.84 2.34 -1 -1 21 26.77 2.22 -1 -1 21 29.29 2.32 -1 1 21 29.45 2.14 -1 1 21 27.62 2.21 -1 1 21 27.53 2.25 1 1 -21 27.60 2.37 1 1 -21 28.79 1.77 0 -1 21 8.22 1.06 0 -1 21 7.31 0.88 0 -1 -21 7.35 1.07 0 -1 21 7.48 1.01 0 1 -21 7.51 1.06 0 1 21 7.62 1.00 0 1 -21 7.51 0.82 0 1 21 7.46 0.96 1 -1 21 7.06 0.94 1 -1 21 6.49 0.87 -1 -1 -21 7.44 1.05 -1 1 -21 7.84 1.03 -1 1 -21 6.94 0.77 1 1 21 6.78 0.90 -7 -2 21 1.31 0.50 7 2 -21 0.52 0.39 -7 2 21 0.98 0.56 -6 -2 21 11.23 1.23 -6 -2 21 12.77 1.13 -6 2 21 10.24 0.92 -6 2 21 10.35 1.27 -5 -2 21 2.53 0.65 -5 -2 21 2.39 0.71 -5 2 21 4.02 0.80 -5 2 21 3.78 0.58 -4 -2 21 2.97 0.54 -4 -2 21 3.84 0.75 -4 -2 21 3.45 0.83 -4 2 21 4.25 0.82 -4 2 21 4.61 0.70 -3 -2 21 3.07 0.71 -3 -2 21 2.05 0.58 -3 -2 21 2.40 0.79 3 2 -21 3.76 0.60 -3 2 21 3.99 0.81 3 2 -21 4.54 0.83 -3 2 21 3.71 0.70 -2 -2 21 7.22 0.89 -2 -2 21 5.85 0.99 -2 2 21 4.75 0.82 2 2 -21 5.09 0.94 2 2 -21 3.84 0.62 -2 2 21 4.05 0.82 -1 -2 21 4.04 0.57 -1 -2 21 4.81 0.81 -1 -2 21 4.25 0.82 -1 2 21 2.57 0.69 -1 2 21 3.33 0.55 1 2 -21 2.51 0.55 1 2 -21 2.39 0.74 -1 2 21 2.45 0.69 0 -2 21 8.38 1.14 0 -2 21 8.92 1.21 0 -2 21 8.32 1.02 0 2 -21 10.08 1.25 0 2 -21 10.54 0.94 0 2 21 10.13 1.01 1 -2 21 4.39 0.66 1 -2 21 4.60 0.81 -1 2 -21 3.05 0.55 6 3 -21 1.06 0.42 -6 3 21 1.04 0.54 -5 -3 21 12.68 1.37 -5 -3 21 13.09 1.28 5 3 -21 14.60 1.04 -5 3 21 14.98 1.43 -5 3 21 13.64 1.11 -4 -3 21 7.67 1.04 -4 -3 21 9.36 1.20 -4 -3 21 8.93 0.98 4 3 -21 10.64 1.40 4 3 -21 10.05 0.89 -4 3 21 10.52 1.00 -4 3 21 10.62 1.19 -3 -3 21 1.00 0.62 -3 -3 21 0.91 0.48 -3 3 21 1.47 0.56 3 3 -21 0.91 0.44 -3 3 21 1.25 0.51 3 3 -21 0.93 0.60 3 3 -21 0.63 0.41 -2 -3 21 19.17 1.55 -2 -3 21 21.30 1.69 -2 3 21 16.01 1.47 2 3 -21 14.87 1.10 -2 3 21 14.32 1.46 2 3 -21 16.43 1.68 2 3 -21 16.35 1.22 -1 -3 21 9.48 1.14 -1 -3 21 8.56 1.07 -1 -3 21 8.79 0.88 -1 3 21 6.44 0.91 1 3 -21 5.76 1.01 1 3 -21 5.28 0.73 0 -3 21 0.37 0.40 0 -3 21 0.01 0.50 0 3 -21 -0.30 0.37 0 3 -21 0.25 0.59 -4 -4 21 4.35 0.66 4 4 -21 5.02 0.60 -3 4 21 15.51 1.31 -2 -4 21 5.49 0.86 -5 0 22 1.99 0.64 -5 0 22 2.42 0.52 -4 0 22 3.56 0.76 -4 0 22 3.22 0.64 -3 0 22 5.80 0.82 -3 0 22 5.75 0.90 -2 0 22 1.87 0.64 -2 0 22 2.35 0.41 -1 0 22 21.67 1.88 -1 0 22 22.45 1.75 -5 -1 22 3.64 0.70 -5 1 22 1.96 0.61 -5 1 22 1.21 0.43 -4 -1 22 6.44 0.97 -4 -1 22 6.96 0.88 -4 1 22 7.99 0.90 -4 1 22 6.69 0.94 -3 -1 22 1.50 0.65 -3 1 22 0.03 0.46 -3 1 22 0.20 0.44 -2 -1 22 6.56 0.78 -2 -1 22 6.90 0.96 -2 1 22 5.57 0.88 -1 -1 22 0.98 0.57 -4 -2 22 1.54 0.60 -4 2 22 0.96 0.52 -3 -2 22 2.94 0.69 -2 -2 22 5.89 0.92 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 30978 data_8a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H29 Br2 Fe N O P2' _chemical_formula_sum 'C34 H29 Br2 Fe N O P2' _chemical_formula_weight 745.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.2441(9) _cell_length_b 12.5920(12) _cell_length_c 28.518(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.532(2) _cell_angle_gamma 90.00 _cell_volume 3675.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9920 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 27.43 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1496 _exptl_absorpt_coefficient_mu 2.696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6858 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'Bruker Triumph' _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34118 _diffrn_reflns_av_R_equivalents 0.0604 _diffrn_reflns_av_sigmaI/netI 0.0552 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 27.47 _reflns_number_total 8413 _reflns_number_gt 6170 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.2051P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8413 _refine_ls_number_parameters 381 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0839 _refine_ls_wR_factor_gt 0.0790 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.69692(3) 0.33295(3) 0.841746(13) 0.01750(10) Uani 1 1 d DU . . Br1 Br 0.53000(3) 0.27035(2) 0.895867(10) 0.02651(8) Uani 1 1 d . A . Br2 Br 0.58136(4) 0.49756(3) 0.816417(17) 0.02600(12) Uani 0.9229(13) 1 d PD A 1 C10 C 0.8164(3) 0.3737(3) 0.80222(12) 0.0201(6) Uani 0.9229(13) 1 d PDU A 1 O1 O 0.8890(6) 0.3943(6) 0.7765(2) 0.0303(7) Uani 0.9229(13) 1 d PD A 1 Br2A Br 0.8633(12) 0.3904(13) 0.7872(4) 0.0303(7) Uani 0.0771(13) 1 d PD A 2 C10A C 0.609(3) 0.4511(15) 0.8269(12) 0.015(8) Uiso 0.0771(13) 1 d PD A 2 O1A O 0.563(4) 0.526(2) 0.8154(16) 0.02600(12) Uani 0.0771(13) 1 d PD A 2 P1 P 0.80252(6) 0.41007(5) 0.90443(2) 0.01768(15) Uani 1 1 d . A . P2 P 0.58875(6) 0.24171(6) 0.78364(3) 0.02063(16) Uani 1 1 d . A . N1 N 0.7922(2) 0.19814(18) 0.85519(8) 0.0214(5) Uani 1 1 d . A . C1 C 0.6637(3) 0.1113(2) 0.79125(10) 0.0281(7) Uani 1 1 d . . . H1A H 0.6110 0.0666 0.8118 0.034 Uiso 1 1 calc R A . H1B H 0.6689 0.0754 0.7605 0.034 Uiso 1 1 calc R . . C2 C 0.8013(3) 0.1275(2) 0.81360(10) 0.0294(7) Uani 1 1 d . A . H2A H 0.8391 0.0581 0.8233 0.035 Uiso 1 1 calc R . . H2B H 0.8587 0.1600 0.7906 0.035 Uiso 1 1 calc R . . C3 C 0.8405(3) 0.1594(2) 0.89381(10) 0.0268(7) Uani 1 1 d . . . H3A H 0.8778 0.0907 0.8914 0.032 Uiso 1 1 calc R A . C4 C 0.8467(3) 0.2051(2) 0.94117(10) 0.0254(6) Uani 1 1 d . A . C5 C 0.8759(3) 0.1333(3) 0.97739(11) 0.0363(8) Uani 1 1 d . . . H5A H 0.8932 0.0612 0.9701 0.044 Uiso 1 1 calc R A . C6 C 0.8798(3) 0.1654(3) 1.02366(11) 0.0420(9) Uani 1 1 d . A . H6A H 0.8980 0.1154 1.0480 0.050 Uiso 1 1 calc R . . C7 C 0.8573(3) 0.2703(3) 1.03440(11) 0.0359(8) Uani 1 1 d . . . H7A H 0.8593 0.2923 1.0663 0.043 Uiso 1 1 calc R A . C8 C 0.8319(3) 0.3438(2) 0.99899(10) 0.0274(7) Uani 1 1 d . A . H8A H 0.8182 0.4161 1.0069 0.033 Uiso 1 1 calc R . . C9 C 0.8260(2) 0.3134(2) 0.95187(10) 0.0218(6) Uani 1 1 d . . . C11 C 0.7325(3) 0.5251(2) 0.93346(9) 0.0210(6) Uani 1 1 d . . . C12 C 0.5978(3) 0.5317(3) 0.93812(11) 0.0355(8) Uani 1 1 d . A . H12A H 0.5421 0.4787 0.9244 0.043 Uiso 1 1 calc R . . C13 C 0.5451(3) 0.6147(3) 0.96252(12) 0.0414(8) Uani 1 1 d . . . H13A H 0.4534 0.6181 0.9658 0.050 Uiso 1 1 calc R A . C14 C 0.6249(3) 0.6935(3) 0.98232(11) 0.0385(8) Uani 1 1 d . A . H14A H 0.5879 0.7502 0.9993 0.046 Uiso 1 1 calc R . . C15 C 0.7581(3) 0.6892(2) 0.97723(10) 0.0320(7) Uani 1 1 d . . . H15A H 0.8129 0.7439 0.9899 0.038 Uiso 1 1 calc R A . C16 C 0.8118(3) 0.6045(2) 0.95346(10) 0.0259(6) Uani 1 1 d . A . H16A H 0.9038 0.6007 0.9508 0.031 Uiso 1 1 calc R . . C21 C 0.9697(2) 0.4520(2) 0.89469(9) 0.0182(6) Uani 1 1 d . . . C22 C 0.9890(3) 0.5391(2) 0.86501(10) 0.0251(6) Uani 1 1 d . A . H22A H 0.9159 0.5756 0.8511 0.030 Uiso 1 1 calc R . . C23 C 1.1138(3) 0.5719(2) 0.85607(10) 0.0303(7) Uani 1 1 d . . . H23A H 1.1260 0.6321 0.8367 0.036 Uiso 1 1 calc R A . C24 C 1.2216(3) 0.5184(2) 0.87489(11) 0.0289(7) Uani 1 1 d . A . H24A H 1.3072 0.5413 0.8682 0.035 Uiso 1 1 calc R . . C25 C 1.2038(3) 0.4318(2) 0.90336(11) 0.0311(7) Uani 1 1 d . . . H25A H 1.2776 0.3941 0.9160 0.037 Uiso 1 1 calc R A . C26 C 1.0788(3) 0.3992(2) 0.91372(10) 0.0275(7) Uani 1 1 d . A . H26A H 1.0678 0.3403 0.9340 0.033 Uiso 1 1 calc R . . C31 C 0.6130(3) 0.2784(2) 0.72265(9) 0.0223(6) Uani 1 1 d . . . C32 C 0.5199(3) 0.3417(2) 0.69848(11) 0.0334(7) Uani 1 1 d . A . H32A H 0.4458 0.3665 0.7141 0.040 Uiso 1 1 calc R . . C33 C 0.5351(4) 0.3688(3) 0.65139(11) 0.0424(8) Uani 1 1 d . . . H33A H 0.4714 0.4113 0.6351 0.051 Uiso 1 1 calc R A . C34 C 0.6420(4) 0.3338(3) 0.62904(11) 0.0413(8) Uani 1 1 d . A . H34A H 0.6510 0.3510 0.5969 0.050 Uiso 1 1 calc R . . C35 C 0.7360(3) 0.2745(3) 0.65199(11) 0.0408(8) Uani 1 1 d . . . H35A H 0.8108 0.2524 0.6360 0.049 Uiso 1 1 calc R A . C36 C 0.7226(3) 0.2463(2) 0.69898(11) 0.0335(7) Uani 1 1 d . A . H36A H 0.7884 0.2051 0.7149 0.040 Uiso 1 1 calc R . . C41 C 0.4139(3) 0.2175(3) 0.78131(10) 0.0321(7) Uani 1 1 d . . . C42 C 0.3672(3) 0.1224(3) 0.76012(11) 0.0456(10) Uani 1 1 d . A . H42A H 0.4265 0.0696 0.7504 0.055 Uiso 1 1 calc R . . C43 C 0.2325(4) 0.1074(4) 0.75379(14) 0.0719(15) Uani 1 1 d . . . H43A H 0.1996 0.0436 0.7399 0.086 Uiso 1 1 calc R A . C44 C 0.1463(3) 0.1855(5) 0.76768(15) 0.0864(18) Uani 1 1 d . A . H44A H 0.0548 0.1756 0.7624 0.104 Uiso 1 1 calc R . . C45 C 0.1934(3) 0.2787(4) 0.78944(13) 0.0680(14) Uani 1 1 d . . . H45A H 0.1343 0.3316 0.7992 0.082 Uiso 1 1 calc R A . C46 C 0.3266(3) 0.2929(3) 0.79649(12) 0.0424(9) Uani 1 1 d . A . H46A H 0.3588 0.3551 0.8119 0.051 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01524(18) 0.0195(2) 0.0176(2) 0.00013(16) -0.00101(14) -0.00088(15) Br1 0.02204(14) 0.03186(17) 0.02593(17) -0.00101(13) 0.00462(11) -0.00492(12) Br2 0.0230(2) 0.0247(3) 0.0297(2) 0.0009(2) -0.00448(14) 0.00665(16) C10 0.0190(15) 0.0204(17) 0.0202(18) -0.0010(14) -0.0086(11) 0.0021(13) O1 0.033(3) 0.0347(12) 0.023(3) 0.000(2) -0.0016(13) 0.0054(18) Br2A 0.033(3) 0.0347(12) 0.023(3) 0.000(2) -0.0016(13) 0.0054(18) O1A 0.0230(2) 0.0247(3) 0.0297(2) 0.0009(2) -0.00448(14) 0.00665(16) P1 0.0149(3) 0.0209(4) 0.0172(4) 0.0002(3) 0.0001(3) 0.0007(3) P2 0.0180(3) 0.0241(4) 0.0198(4) -0.0034(3) 0.0007(3) -0.0034(3) N1 0.0232(11) 0.0217(12) 0.0195(13) 0.0002(10) 0.0026(10) 0.0026(9) C1 0.0413(17) 0.0201(15) 0.0231(16) -0.0059(13) 0.0032(13) -0.0069(13) C2 0.0362(16) 0.0252(16) 0.0268(17) -0.0022(13) 0.0005(13) 0.0104(13) C3 0.0289(15) 0.0183(15) 0.0331(18) 0.0016(13) -0.0002(13) 0.0050(12) C4 0.0281(15) 0.0260(16) 0.0217(16) 0.0058(13) -0.0029(12) -0.0012(12) C5 0.0499(19) 0.0282(17) 0.0300(19) 0.0059(15) -0.0060(15) -0.0012(15) C6 0.063(2) 0.037(2) 0.0256(19) 0.0148(16) -0.0067(16) -0.0077(17) C7 0.0408(18) 0.050(2) 0.0162(16) 0.0055(15) -0.0027(13) -0.0145(16) C8 0.0291(15) 0.0327(17) 0.0202(16) -0.0002(13) -0.0005(12) -0.0048(13) C9 0.0173(12) 0.0271(16) 0.0208(15) 0.0038(12) -0.0018(11) 0.0000(11) C11 0.0241(13) 0.0212(15) 0.0177(15) 0.0011(12) 0.0021(11) 0.0032(11) C12 0.0249(15) 0.0380(19) 0.044(2) -0.0107(16) 0.0062(14) 0.0018(14) C13 0.0359(17) 0.037(2) 0.053(2) -0.0037(17) 0.0158(16) 0.0069(15) C14 0.058(2) 0.0279(18) 0.0308(19) -0.0040(15) 0.0143(16) 0.0150(16) C15 0.0470(19) 0.0273(17) 0.0211(16) -0.0043(13) -0.0042(14) 0.0009(14) C16 0.0311(15) 0.0264(16) 0.0199(15) -0.0036(13) -0.0029(12) 0.0007(12) C21 0.0182(12) 0.0204(14) 0.0160(14) -0.0041(11) 0.0006(10) 0.0004(11) C22 0.0222(13) 0.0277(16) 0.0252(16) 0.0021(13) -0.0035(12) 0.0036(12) C23 0.0301(15) 0.0353(18) 0.0260(17) 0.0016(14) 0.0068(13) -0.0050(13) C24 0.0167(13) 0.0371(18) 0.0332(18) -0.0080(14) 0.0051(12) -0.0055(12) C25 0.0170(13) 0.0379(19) 0.0377(19) -0.0004(15) -0.0050(12) 0.0048(13) C26 0.0207(13) 0.0322(17) 0.0291(17) 0.0048(14) -0.0033(12) 0.0014(12) C31 0.0255(14) 0.0240(16) 0.0172(14) -0.0058(12) -0.0018(11) -0.0060(12) C32 0.0355(17) 0.0311(18) 0.0332(19) -0.0030(15) -0.0036(14) -0.0015(14) C33 0.063(2) 0.036(2) 0.0267(19) 0.0006(16) -0.0121(16) -0.0009(17) C34 0.064(2) 0.041(2) 0.0190(17) -0.0013(15) 0.0016(16) -0.0104(18) C35 0.0461(19) 0.051(2) 0.0270(18) -0.0142(17) 0.0142(15) -0.0127(17) C36 0.0324(16) 0.039(2) 0.0287(18) -0.0049(14) -0.0031(13) -0.0016(14) C41 0.0218(14) 0.054(2) 0.0211(16) -0.0100(15) 0.0017(12) -0.0143(14) C42 0.0332(17) 0.069(3) 0.036(2) -0.0174(18) 0.0101(15) -0.0273(17) C43 0.045(2) 0.118(4) 0.053(3) -0.041(3) 0.0110(19) -0.048(2) C44 0.0218(18) 0.177(5) 0.061(3) -0.052(3) 0.0075(18) -0.031(3) C45 0.0210(17) 0.137(4) 0.046(2) -0.033(3) 0.0022(16) -0.005(2) C46 0.0203(15) 0.069(3) 0.037(2) -0.0131(18) -0.0018(14) -0.0021(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C10 1.776(4) . ? Fe1 C10A 1.779(6) . ? Fe1 N1 1.987(2) . ? Fe1 P2 2.2653(8) . ? Fe1 P1 2.2668(8) . ? Fe1 Br2A 2.465(5) . ? Fe1 Br2 2.4787(5) . ? Fe1 Br1 2.4821(5) . ? C10 O1 1.097(5) . ? C10A O1A 1.098(7) . ? P1 C21 1.825(3) . ? P1 C9 1.828(3) . ? P1 C11 1.830(3) . ? P2 C41 1.816(3) . ? P2 C1 1.822(3) . ? P2 C31 1.827(3) . ? N1 C3 1.283(3) . ? N1 C2 1.489(3) . ? C1 C2 1.534(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.467(4) . ? C3 H3A 0.9500 . ? C4 C5 1.395(4) . ? C4 C9 1.416(4) . ? C5 C6 1.379(4) . ? C5 H5A 0.9500 . ? C6 C7 1.377(5) . ? C6 H6A 0.9500 . ? C7 C8 1.387(4) . ? C7 H7A 0.9500 . ? C8 C9 1.396(4) . ? C8 H8A 0.9500 . ? C11 C16 1.395(4) . ? C11 C12 1.395(4) . ? C12 C13 1.379(4) . ? C12 H12A 0.9500 . ? C13 C14 1.390(5) . ? C13 H13A 0.9500 . ? C14 C15 1.379(4) . ? C14 H14A 0.9500 . ? C15 C16 1.390(4) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C21 C26 1.390(4) . ? C21 C22 1.405(4) . ? C22 C23 1.378(4) . ? C22 H22A 0.9500 . ? C23 C24 1.380(4) . ? C23 H23A 0.9500 . ? C24 C25 1.377(4) . ? C24 H24A 0.9500 . ? C25 C26 1.389(4) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C31 C36 1.395(4) . ? C31 C32 1.401(4) . ? C32 C33 1.401(4) . ? C32 H32A 0.9500 . ? C33 C34 1.364(5) . ? C33 H33A 0.9500 . ? C34 C35 1.363(5) . ? C34 H34A 0.9500 . ? C35 C36 1.399(4) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C41 C46 1.386(4) . ? C41 C42 1.415(4) . ? C42 C43 1.397(4) . ? C42 H42A 0.9500 . ? C43 C44 1.391(6) . ? C43 H43A 0.9500 . ? C44 C45 1.404(6) . ? C44 H44A 0.9500 . ? C45 C46 1.382(4) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 Fe1 C10A 87.8(10) . . ? C10 Fe1 N1 91.30(12) . . ? C10A Fe1 N1 177.2(12) . . ? C10 Fe1 P2 90.62(10) . . ? C10A Fe1 P2 91.4(12) . . ? N1 Fe1 P2 85.89(7) . . ? C10 Fe1 P1 93.35(10) . . ? C10A Fe1 P1 92.7(12) . . ? N1 Fe1 P1 90.03(7) . . ? P2 Fe1 P1 174.36(3) . . ? C10 Fe1 Br2A 0.4(4) . . ? C10A Fe1 Br2A 87.7(11) . . ? N1 Fe1 Br2A 91.4(4) . . ? P2 Fe1 Br2A 91.0(4) . . ? P1 Fe1 Br2A 93.0(4) . . ? C10 Fe1 Br2 84.67(10) . . ? C10A Fe1 Br2 3.5(11) . . ? N1 Fe1 Br2 174.17(7) . . ? P2 Fe1 Br2 89.94(3) . . ? P1 Fe1 Br2 94.40(2) . . ? Br2A Fe1 Br2 84.6(4) . . ? C10 Fe1 Br1 178.20(10) . . ? C10A Fe1 Br1 93.4(10) . . ? N1 Fe1 Br1 87.42(6) . . ? P2 Fe1 Br1 88.03(2) . . ? P1 Fe1 Br1 87.91(2) . . ? Br2A Fe1 Br1 178.5(4) . . ? Br2 Fe1 Br1 96.518(18) . . ? O1 C10 Fe1 176.4(5) . . ? O1A C10A Fe1 174(4) . . ? C21 P1 C9 102.21(12) . . ? C21 P1 C11 103.24(12) . . ? C9 P1 C11 103.50(13) . . ? C21 P1 Fe1 114.97(9) . . ? C9 P1 Fe1 109.95(9) . . ? C11 P1 Fe1 120.86(9) . . ? C41 P2 C1 105.25(15) . . ? C41 P2 C31 100.54(13) . . ? C1 P2 C31 105.48(13) . . ? C41 P2 Fe1 124.20(10) . . ? C1 P2 Fe1 100.37(9) . . ? C31 P2 Fe1 119.05(9) . . ? C3 N1 C2 114.9(2) . . ? C3 N1 Fe1 131.1(2) . . ? C2 N1 Fe1 113.84(17) . . ? C2 C1 P2 107.73(19) . . ? C2 C1 H1A 110.2 . . ? P2 C1 H1A 110.2 . . ? C2 C1 H1B 110.2 . . ? P2 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? N1 C2 C1 108.8(2) . . ? N1 C2 H2A 109.9 . . ? C1 C2 H2A 109.9 . . ? N1 C2 H2B 109.9 . . ? C1 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? N1 C3 C4 129.8(3) . . ? N1 C3 H3A 115.1 . . ? C4 C3 H3A 115.1 . . ? C5 C4 C9 119.6(3) . . ? C5 C4 C3 115.2(3) . . ? C9 C4 C3 125.1(3) . . ? C6 C5 C4 120.9(3) . . ? C6 C5 H5A 119.5 . . ? C4 C5 H5A 119.5 . . ? C7 C6 C5 119.7(3) . . ? C7 C6 H6A 120.1 . . ? C5 C6 H6A 120.1 . . ? C6 C7 C8 120.4(3) . . ? C6 C7 H7A 119.8 . . ? C8 C7 H7A 119.8 . . ? C7 C8 C9 121.1(3) . . ? C7 C8 H8A 119.4 . . ? C9 C8 H8A 119.4 . . ? C8 C9 C4 118.1(3) . . ? C8 C9 P1 121.9(2) . . ? C4 C9 P1 119.9(2) . . ? C16 C11 C12 118.6(3) . . ? C16 C11 P1 121.3(2) . . ? C12 C11 P1 120.0(2) . . ? C13 C12 C11 120.3(3) . . ? C13 C12 H12A 119.9 . . ? C11 C12 H12A 119.9 . . ? C12 C13 C14 120.7(3) . . ? C12 C13 H13A 119.6 . . ? C14 C13 H13A 119.6 . . ? C15 C14 C13 119.7(3) . . ? C15 C14 H14A 120.1 . . ? C13 C14 H14A 120.1 . . ? C14 C15 C16 119.7(3) . . ? C14 C15 H15A 120.1 . . ? C16 C15 H15A 120.1 . . ? C15 C16 C11 120.9(3) . . ? C15 C16 H16A 119.5 . . ? C11 C16 H16A 119.5 . . ? C26 C21 C22 118.4(2) . . ? C26 C21 P1 123.1(2) . . ? C22 C21 P1 118.43(19) . . ? C23 C22 C21 120.1(3) . . ? C23 C22 H22A 119.9 . . ? C21 C22 H22A 119.9 . . ? C22 C23 C24 121.0(3) . . ? C22 C23 H23A 119.5 . . ? C24 C23 H23A 119.5 . . ? C25 C24 C23 119.4(3) . . ? C25 C24 H24A 120.3 . . ? C23 C24 H24A 120.3 . . ? C24 C25 C26 120.4(3) . . ? C24 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? C25 C26 C21 120.6(3) . . ? C25 C26 H26A 119.7 . . ? C21 C26 H26A 119.7 . . ? C36 C31 C32 118.1(3) . . ? C36 C31 P2 122.2(2) . . ? C32 C31 P2 119.6(2) . . ? C33 C32 C31 120.5(3) . . ? C33 C32 H32A 119.7 . . ? C31 C32 H32A 119.7 . . ? C34 C33 C32 119.7(3) . . ? C34 C33 H33A 120.1 . . ? C32 C33 H33A 120.1 . . ? C35 C34 C33 121.1(3) . . ? C35 C34 H34A 119.4 . . ? C33 C34 H34A 119.4 . . ? C34 C35 C36 120.1(3) . . ? C34 C35 H35A 120.0 . . ? C36 C35 H35A 120.0 . . ? C31 C36 C35 120.4(3) . . ? C31 C36 H36A 119.8 . . ? C35 C36 H36A 119.8 . . ? C46 C41 C42 120.2(3) . . ? C46 C41 P2 121.5(2) . . ? C42 C41 P2 118.1(2) . . ? C43 C42 C41 118.8(3) . . ? C43 C42 H42A 120.6 . . ? C41 C42 H42A 120.6 . . ? C44 C43 C42 120.3(4) . . ? C44 C43 H43A 119.9 . . ? C42 C43 H43A 119.9 . . ? C43 C44 C45 120.5(3) . . ? C43 C44 H44A 119.8 . . ? C45 C44 H44A 119.8 . . ? C46 C45 C44 119.4(4) . . ? C46 C45 H45A 120.3 . . ? C44 C45 H45A 120.3 . . ? C45 C46 C41 120.8(3) . . ? C45 C46 H46A 119.6 . . ? C41 C46 H46A 119.6 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.720 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.083 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.500 411 144 ' ' 2 0.500 0.000 1.000 411 144 ' ' _platon_squeeze_details ; During the refinement of the structure, electron density peaks were located that were believed to be highly disordered solvent molecules (possibly CD2Cl2/ether). Attempts made to model the solvent molecule were not successful. The SQUEEZE option in PLATON (Spek, 2003) indicated there was a large solvent cavity 411e/A3. In the final cycles of refinement, this contribution of 144 e's to the electron density was removed from the observed data. The density, the F(000) value, the molecular weight and the formula are given without taking into account the results obtained with the SQUEEZE option PLATON (Spek, 2003). Similar treatments of disordered solvent molecules were carried out by St\"ahler et al. (2001), Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). References: Spek, A. L. (2009). Acta Cryst. D65, 148--155. Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). Acta Cryst. E61, m2014-m2017. Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. (2003). Acta Cryst. E59, o975-o977. Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. (2003). Acta Cryst. C59, m84-m86. St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. C57, 26-27. ; _iucr_refine_instructions_details ; TITL mo_8a_0m in P2(1)/n CELL 0.71073 10.2441 12.5920 28.5182 90.000 92.532 90.000 ZERR 4.00 0.0009 0.0012 0.0027 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O P FE BR UNIT 136 116 4 4 8 4 8 TEMP -126.170 SIZE 0.150 0.210 0.280 ACTA L.S. 4 FMAP 2 PLAN 20 SADI 0.005 Fe1 C10 Fe1 C10A SADI 0.005 C10 O1 C10A O1A SADI 0.005 Fe1 O1 Fe1 O1A SADI 0.005 FE1 Br2 Fe1 Br2A EADP Br2 O1A EADP O1 Br2A DELU 0.002 Fe1 C10 HTAB BOND $H WGHT 0.036200 0.205100 FVAR 1.06493 0.92292 FE1 6 0.696922 0.332948 0.841746 11.00000 0.01524 0.01954 = 0.01758 0.00013 -0.00101 -0.00088 BR1 7 0.530000 0.270352 0.895867 11.00000 0.02204 0.03186 = 0.02593 -0.00101 0.00462 -0.00492 PART 1 BR2 7 0.581364 0.497561 0.816417 21.00000 0.02301 0.02474 = 0.02975 0.00094 -0.00448 0.00665 C10 1 0.816417 0.373700 0.802222 21.00000 0.01901 0.02040 = 0.02017 -0.00105 -0.00859 0.00211 O1 4 0.889008 0.394257 0.776544 21.00000 0.03252 0.03468 = 0.02336 0.00036 -0.00162 0.00541 PART 2 BR2A 7 0.863329 0.390355 0.787242 -21.00000 0.03252 0.03468 = 0.02336 0.00036 -0.00162 0.00541 C10A 1 0.609256 0.451109 0.826907 -21.00000 0.01496 O1A 4 0.563498 0.526144 0.815393 -21.00000 0.02301 0.02474 = 0.02975 0.00094 -0.00448 0.00665 PART 0 P1 5 0.802524 0.410072 0.904434 11.00000 0.01492 0.02088 = 0.01717 0.00016 0.00005 0.00067 P2 5 0.588747 0.241712 0.783642 11.00000 0.01798 0.02407 = 0.01984 -0.00340 0.00070 -0.00340 N1 3 0.792241 0.198144 0.855191 11.00000 0.02316 0.02170 = 0.01953 0.00017 0.00257 0.00257 C1 1 0.663724 0.111296 0.791254 11.00000 0.04129 0.02006 = 0.02307 -0.00586 0.00325 -0.00687 AFIX 23 H1A 2 0.610985 0.066609 0.811809 11.00000 -1.20000 H1B 2 0.668868 0.075400 0.760506 11.00000 -1.20000 AFIX 0 C2 1 0.801264 0.127457 0.813601 11.00000 0.03621 0.02518 = 0.02684 -0.00216 0.00047 0.01044 AFIX 23 H2A 2 0.839129 0.058135 0.823342 11.00000 -1.20000 H2B 2 0.858684 0.160010 0.790555 11.00000 -1.20000 AFIX 0 C3 1 0.840469 0.159414 0.893808 11.00000 0.02889 0.01829 = 0.03314 0.00162 -0.00022 0.00502 AFIX 43 H3A 2 0.877804 0.090686 0.891353 11.00000 -1.20000 AFIX 0 C4 1 0.846723 0.205126 0.941174 11.00000 0.02808 0.02596 = 0.02170 0.00579 -0.00290 -0.00116 C5 1 0.875858 0.133255 0.977385 11.00000 0.04991 0.02818 = 0.03005 0.00585 -0.00598 -0.00118 AFIX 43 H5A 2 0.893201 0.061165 0.970060 11.00000 -1.20000 AFIX 0 C6 1 0.879831 0.165401 1.023656 11.00000 0.06257 0.03711 = 0.02565 0.01479 -0.00666 -0.00766 AFIX 43 H6A 2 0.898022 0.115407 1.048023 11.00000 -1.20000 AFIX 0 C7 1 0.857324 0.270270 1.034401 11.00000 0.04077 0.05044 = 0.01621 0.00553 -0.00272 -0.01454 AFIX 43 H7A 2 0.859251 0.292344 1.066279 11.00000 -1.20000 AFIX 0 C8 1 0.831872 0.343827 0.998990 11.00000 0.02908 0.03274 = 0.02023 -0.00015 -0.00053 -0.00480 AFIX 43 H8A 2 0.818177 0.416124 1.006929 11.00000 -1.20000 AFIX 0 C9 1 0.826031 0.313443 0.951871 11.00000 0.01727 0.02712 = 0.02080 0.00383 -0.00181 -0.00002 C11 1 0.732543 0.525051 0.933458 11.00000 0.02415 0.02116 = 0.01766 0.00106 0.00209 0.00321 C12 1 0.597778 0.531658 0.938121 11.00000 0.02492 0.03802 = 0.04387 -0.01072 0.00621 0.00180 AFIX 43 H12A 2 0.542063 0.478736 0.924434 11.00000 -1.20000 AFIX 0 C13 1 0.545145 0.614700 0.962517 11.00000 0.03593 0.03661 = 0.05281 -0.00367 0.01583 0.00686 AFIX 43 H13A 2 0.453366 0.618065 0.965823 11.00000 -1.20000 AFIX 0 C14 1 0.624945 0.693542 0.982323 11.00000 0.05799 0.02786 = 0.03076 -0.00396 0.01428 0.01496 AFIX 43 H14A 2 0.587919 0.750156 0.999292 11.00000 -1.20000 AFIX 0 C15 1 0.758110 0.689237 0.977235 11.00000 0.04698 0.02734 = 0.02115 -0.00433 -0.00419 0.00093 AFIX 43 H15A 2 0.812907 0.743931 0.989928 11.00000 -1.20000 AFIX 0 C16 1 0.811844 0.604533 0.953456 11.00000 0.03112 0.02635 = 0.01993 -0.00361 -0.00287 0.00073 AFIX 43 H16A 2 0.903838 0.600739 0.950791 11.00000 -1.20000 AFIX 0 C21 1 0.969650 0.451985 0.894689 11.00000 0.01818 0.02035 = 0.01597 -0.00409 0.00055 0.00042 C22 1 0.989018 0.539135 0.865012 11.00000 0.02218 0.02768 = 0.02517 0.00210 -0.00351 0.00362 AFIX 43 H22A 2 0.915918 0.575557 0.851088 11.00000 -1.20000 AFIX 0 C23 1 1.113847 0.571861 0.856071 11.00000 0.03013 0.03529 = 0.02595 0.00165 0.00676 -0.00496 AFIX 43 H23A 2 1.125957 0.632078 0.836671 11.00000 -1.20000 AFIX 0 C24 1 1.221557 0.518444 0.874885 11.00000 0.01666 0.03708 = 0.03323 -0.00804 0.00506 -0.00553 AFIX 43 H24A 2 1.307178 0.541270 0.868242 11.00000 -1.20000 AFIX 0 C25 1 1.203849 0.431808 0.903360 11.00000 0.01704 0.03794 = 0.03774 -0.00042 -0.00498 0.00482 AFIX 43 H25A 2 1.277605 0.394090 0.916009 11.00000 -1.20000 AFIX 0 C26 1 1.078803 0.399189 0.913716 11.00000 0.02069 0.03222 = 0.02907 0.00477 -0.00328 0.00137 AFIX 43 H26A 2 1.067783 0.340288 0.933978 11.00000 -1.20000 AFIX 0 C31 1 0.612964 0.278377 0.722649 11.00000 0.02547 0.02402 = 0.01717 -0.00576 -0.00176 -0.00602 C32 1 0.519871 0.341714 0.698477 11.00000 0.03550 0.03110 = 0.03316 -0.00297 -0.00364 -0.00151 AFIX 43 H32A 2 0.445813 0.366505 0.714141 11.00000 -1.20000 AFIX 0 C33 1 0.535137 0.368772 0.651395 11.00000 0.06295 0.03611 = 0.02675 0.00063 -0.01209 -0.00087 AFIX 43 H33A 2 0.471355 0.411292 0.635108 11.00000 -1.20000 AFIX 0 C34 1 0.641974 0.333803 0.629040 11.00000 0.06392 0.04106 = 0.01903 -0.00135 0.00158 -0.01040 AFIX 43 H34A 2 0.650999 0.351046 0.596915 11.00000 -1.20000 AFIX 0 C35 1 0.736017 0.274549 0.651986 11.00000 0.04610 0.05058 = 0.02697 -0.01422 0.01415 -0.01274 AFIX 43 H35A 2 0.810820 0.252372 0.636050 11.00000 -1.20000 AFIX 0 C36 1 0.722555 0.246330 0.698982 11.00000 0.03242 0.03904 = 0.02867 -0.00495 -0.00307 -0.00165 AFIX 43 H36A 2 0.788416 0.205119 0.714859 11.00000 -1.20000 AFIX 0 C41 1 0.413874 0.217479 0.781312 11.00000 0.02176 0.05361 = 0.02106 -0.00999 0.00174 -0.01431 C42 1 0.367247 0.122366 0.760115 11.00000 0.03319 0.06870 = 0.03564 -0.01744 0.01010 -0.02728 AFIX 43 H42A 2 0.426541 0.069619 0.750356 11.00000 -1.20000 AFIX 0 C43 1 0.232455 0.107389 0.753791 11.00000 0.04537 0.11781 = 0.05332 -0.04134 0.01103 -0.04834 AFIX 43 H43A 2 0.199566 0.043613 0.739950 11.00000 -1.20000 AFIX 0 C44 1 0.146257 0.185476 0.767679 11.00000 0.02177 0.17746 = 0.06058 -0.05186 0.00755 -0.03123 AFIX 43 H44A 2 0.054841 0.175644 0.762403 11.00000 -1.20000 AFIX 0 C45 1 0.193411 0.278718 0.789440 11.00000 0.02103 0.13694 = 0.04624 -0.03306 0.00222 -0.00484 AFIX 43 H45A 2 0.134315 0.331584 0.799229 11.00000 -1.20000 AFIX 0 C46 1 0.326613 0.292886 0.796490 11.00000 0.02035 0.06946 = 0.03715 -0.01307 -0.00179 -0.00208 AFIX 43 H46A 2 0.358780 0.355060 0.811927 11.00000 -1.20000 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_8a_0m in P2(1)/n REM R1 = 0.0367 for 6170 Fo > 4sig(Fo) and 0.0577 for all 8413 data REM 381 parameters refined using 5 restraints END WGHT 0.0362 0.2187 REM Highest difference peak 0.720, deepest hole -0.371, 1-sigma level 0.083 Q1 1 0.6453 0.3632 0.8564 11.00000 0.05 0.72 Q2 1 0.6375 0.5259 0.8028 11.00000 0.05 0.54 Q3 1 0.4929 0.2656 0.9250 11.00000 0.05 0.46 Q4 1 0.5203 0.4969 0.7924 11.00000 0.05 0.46 Q5 1 0.6268 0.1756 0.7819 11.00000 0.05 0.42 Q6 1 0.7899 0.3294 0.8085 11.00000 0.05 0.41 Q7 1 0.8500 0.4616 0.5592 11.00000 0.05 0.41 Q8 1 1.1699 0.5244 0.8593 11.00000 0.05 0.39 Q9 1 0.9827 0.4851 0.8743 11.00000 0.05 0.38 Q10 1 0.5372 0.3475 0.9102 11.00000 0.05 0.37 Q11 1 0.4944 0.2227 0.7693 11.00000 0.05 0.37 Q12 1 0.5106 0.5412 0.8133 11.00000 0.05 0.37 Q13 1 0.6086 0.4783 0.7902 11.00000 0.05 0.37 Q14 1 0.7658 0.4697 0.9138 11.00000 0.05 0.37 Q15 1 0.6141 0.5753 0.8250 11.00000 0.05 0.36 Q16 1 0.6500 0.2620 0.8100 11.00000 0.05 0.35 Q17 1 1.2122 0.4759 0.8852 11.00000 0.05 0.35 Q18 1 0.5775 0.4397 0.9427 11.00000 0.05 0.35 Q19 1 0.6615 0.2537 0.6484 11.00000 0.05 0.35 Q20 1 0.8313 0.2153 1.0345 11.00000 0.05 0.34 ; _vrf_PLAT220_8a ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.7 Ratio RESPONSE: Some C atoms of one of the phenyl rings have larger than normal anisotropic displacement parameters. It is not obvious disorder. The anisotropic model has been retained. ; # end Validation Reply Form data_FePPh2C6H4CHNCHiPrCH2PPh2Br2 _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H35 Br2 Fe N P2' _chemical_formula_sum 'C36 H35 Br2 Fe N P2' _chemical_formula_weight 759.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.2404(4) _cell_length_b 14.3315(4) _cell_length_c 23.1281(8) _cell_angle_alpha 90 _cell_angle_beta 94.945(2) _cell_angle_gamma 90 _cell_volume 3381.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 147(2) _cell_measurement_reflns_used 9896 _cell_measurement_theta_min 3.84 _cell_measurement_theta_max 65.81 _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_F_000 1536 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 7.427 _shelx_estimated_absorpt_T_min 0.588 _shelx_estimated_absorpt_T_max 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5035 _exptl_absorpt_correction_T_max 0.7529 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 147(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'Bruker ImuS' _diffrn_measurement_device_type 'Bruker Kpaa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 40740 _diffrn_reflns_av_unetI/netI 0.090 _diffrn_reflns_av_R_equivalents 0.139 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.917 _diffrn_reflns_theta_max 66.665 _diffrn_reflns_theta_full 67.679 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.950 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_Laue_measured_fraction_full 0.950 _diffrn_reflns_point_group_measured_fraction_max 0.787 _diffrn_reflns_point_group_measured_fraction_full 0.769 _reflns_number_total 20691 _reflns_number_gt 19353 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.550 _reflns_Friedel_fraction_max 0.585 _reflns_Friedel_fraction_full 0.571 _reflns_special_details ; _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refined as a 2-component twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+0.9503P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 2766 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.065(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 20691 _refine_ls_number_parameters 762 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1111 _refine_ls_wR_factor_gt 0.1097 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.104 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1A Fe 0.64084(13) 0.45437(8) 0.49638(6) 0.0182(3) Uani 1 1 d . . . . . Br1A Br 0.42406(9) 0.50580(7) 0.45325(4) 0.0280(2) Uani 1 1 d . . . . . Br2A Br 0.80912(13) 0.56784(9) 0.52415(5) 0.0456(3) Uani 1 1 d . . . . . P1A P 0.5597(2) 0.41646(16) 0.59762(10) 0.0217(5) Uani 1 1 d . . . . . P2A P 0.7109(2) 0.43417(14) 0.39664(9) 0.0171(4) Uani 1 1 d . . . . . N1A N 0.6429(7) 0.3018(5) 0.4949(3) 0.0191(16) Uani 1 1 d . . . . . C1A C 0.5678(11) 0.2870(7) 0.5911(4) 0.031(2) Uani 1 1 d . . . . . H1AA H 0.5877 0.2596 0.6301 0.037 Uiso 1 1 calc R U . . . H1AB H 0.4811 0.2633 0.5753 0.037 Uiso 1 1 calc R U . . . C2A C 0.6709(10) 0.2557(6) 0.5520(4) 0.025(2) Uani 1 1 d . . . . . H2AA H 0.6580 0.1872 0.5455 0.030 Uiso 1 1 calc R U . . . C3A C 0.8134(10) 0.2696(6) 0.5753(4) 0.026(2) Uani 1 1 d . . . . . H3AA H 0.8304 0.3378 0.5812 0.031 Uiso 1 1 calc R U . . . C4A C 0.8416(13) 0.2190(8) 0.6334(5) 0.041(3) Uani 1 1 d . . . . . H4AA H 0.7905 0.2478 0.6626 0.061 Uiso 1 1 calc R U . . . H4AB H 0.9352 0.2238 0.6460 0.061 Uiso 1 1 calc R U . . . H4AC H 0.8172 0.1532 0.6288 0.061 Uiso 1 1 calc R U . . . C5A C 0.9059(11) 0.2316(8) 0.5330(5) 0.036(2) Uani 1 1 d . . . . . H5AA H 0.8978 0.2690 0.4974 0.055 Uiso 1 1 calc R U . . . H5AB H 0.8833 0.1666 0.5237 0.055 Uiso 1 1 calc R U . . . H5AC H 0.9963 0.2348 0.5506 0.055 Uiso 1 1 calc R U . . . C6A C 0.5988(9) 0.2472(6) 0.4530(4) 0.023(2) Uani 1 1 d . . . . . H6AA H 0.5968 0.1824 0.4617 0.028 Uiso 1 1 calc R U . . . C7A C 0.5516(8) 0.2741(6) 0.3934(4) 0.0178(18) Uani 1 1 d . . . . . C8A C 0.4600(10) 0.2119(7) 0.3671(4) 0.025(2) Uani 1 1 d . . . . . H8AA H 0.4395 0.1561 0.3865 0.030 Uiso 1 1 calc R U . . . C9A C 0.3979(9) 0.2315(7) 0.3119(4) 0.029(2) Uani 1 1 d . . . . . H9AA H 0.3350 0.1894 0.2942 0.034 Uiso 1 1 calc R U . . . C10A C 0.4280(10) 0.3107(8) 0.2840(5) 0.031(2) Uani 1 1 d . . . . . H10A H 0.3829 0.3247 0.2473 0.037 Uiso 1 1 calc R U . . . C11A C 0.5246(9) 0.3728(7) 0.3080(4) 0.022(2) Uani 1 1 d . . . . . H11A H 0.5463 0.4270 0.2873 0.027 Uiso 1 1 calc R U . . . C12A C 0.5883(8) 0.3540(6) 0.3628(4) 0.0171(18) Uani 1 1 d . . . . . C21A C 0.7203(9) 0.5299(6) 0.3452(4) 0.021(2) Uani 1 1 d . . . . . C22A C 0.6828(10) 0.6172(8) 0.3615(4) 0.033(2) Uani 1 1 d . . . . . H22A H 0.6517 0.6267 0.3986 0.039 Uiso 1 1 calc R U . . . C23A C 0.6906(11) 0.6926(7) 0.3230(5) 0.037(3) Uani 1 1 d . . . . . H23A H 0.6657 0.7534 0.3341 0.044 Uiso 1 1 calc R U . . . C24A C 0.7347(12) 0.6775(8) 0.2686(5) 0.042(3) Uani 1 1 d . . . . . H24A H 0.7408 0.7284 0.2426 0.051 Uiso 1 1 calc R U . . . C25A C 0.7697(12) 0.5897(8) 0.2523(5) 0.041(3) Uani 1 1 d . . . . . H25A H 0.7968 0.5790 0.2146 0.049 Uiso 1 1 calc R U . . . C26A C 0.7651(10) 0.5170(8) 0.2912(4) 0.030(2) Uani 1 1 d . . . . . H26A H 0.7934 0.4567 0.2806 0.035 Uiso 1 1 calc R U . . . C31A C 0.8674(8) 0.3739(6) 0.3924(3) 0.0158(17) Uani 1 1 d . . . . . C32A C 0.9791(9) 0.4215(7) 0.4149(4) 0.026(2) Uani 1 1 d . . . . . H32A H 0.9714 0.4835 0.4288 0.031 Uiso 1 1 calc R U . . . C33A C 1.1013(10) 0.3796(8) 0.4172(4) 0.033(2) Uani 1 1 d . . . . . H33A H 1.1773 0.4127 0.4320 0.039 Uiso 1 1 calc R U . . . C34A C 1.1109(11) 0.2902(9) 0.3980(5) 0.040(3) Uani 1 1 d . . . . . H34A H 1.1943 0.2607 0.4000 0.048 Uiso 1 1 calc R U . . . C35A C 1.0029(11) 0.2426(8) 0.3761(5) 0.037(3) Uani 1 1 d . . . . . H35A H 1.0118 0.1801 0.3632 0.044 Uiso 1 1 calc R U . . . C36A C 0.8795(10) 0.2841(6) 0.3724(4) 0.024(2) Uani 1 1 d . . . . . H36A H 0.8047 0.2509 0.3563 0.029 Uiso 1 1 calc R U . . . C41A C 0.3886(10) 0.4388(7) 0.6103(4) 0.030(2) Uani 1 1 d . . . . . C42A C 0.2890(10) 0.4017(7) 0.5719(4) 0.030(2) Uani 1 1 d . . . . . H42A H 0.3106 0.3615 0.5415 0.036 Uiso 1 1 calc R U . . . C43A C 0.1592(11) 0.4235(8) 0.5779(5) 0.039(3) Uani 1 1 d . . . . . H43A H 0.0921 0.4006 0.5507 0.047 Uiso 1 1 calc R U . . . C44A C 0.1279(11) 0.4781(8) 0.6232(5) 0.042(3) Uani 1 1 d . . . . . H44A H 0.0385 0.4908 0.6281 0.050 Uiso 1 1 calc R U . . . C45A C 0.2233(10) 0.5147(9) 0.6614(4) 0.036(2) Uani 1 1 d . . . . . H45A H 0.2000 0.5529 0.6924 0.044 Uiso 1 1 calc R U . . . C46A C 0.3549(10) 0.4961(7) 0.6549(4) 0.031(2) Uani 1 1 d . . . . . H46A H 0.4213 0.5227 0.6810 0.037 Uiso 1 1 calc R U . . . C51A C 0.6464(10) 0.4414(7) 0.6676(4) 0.027(2) Uani 1 1 d . . . . . C52A C 0.7501(9) 0.5025(7) 0.6723(4) 0.027(2) Uani 1 1 d . . . . . H52A H 0.7776 0.5299 0.6380 0.033 Uiso 1 1 calc R U . . . C53A C 0.8166(10) 0.5258(8) 0.7256(5) 0.037(3) Uani 1 1 d . . . . . H53A H 0.8877 0.5687 0.7275 0.045 Uiso 1 1 calc R U . . . C54A C 0.7772(11) 0.4855(8) 0.7755(5) 0.040(3) Uani 1 1 d . . . . . H54A H 0.8208 0.5007 0.8123 0.047 Uiso 1 1 calc R U . . . C55A C 0.6740(12) 0.4228(9) 0.7718(5) 0.043(3) Uani 1 1 d . . . . . H55A H 0.6458 0.3957 0.8060 0.052 Uiso 1 1 calc R U . . . C56A C 0.6122(12) 0.3998(8) 0.7185(4) 0.037(3) Uani 1 1 d . . . . . H56A H 0.5444 0.3544 0.7164 0.044 Uiso 1 1 calc R U . . . Fe1B Fe 0.09130(13) 0.48189(8) -0.00966(6) 0.0157(3) Uani 1 1 d . . . . . Br1B Br -0.12127(8) 0.51318(6) -0.06259(4) 0.0223(2) Uani 1 1 d . . . . . Br2B Br 0.22391(10) 0.61724(6) 0.02140(4) 0.0260(2) Uani 1 1 d . . . . . P1B P -0.0074(2) 0.44342(14) 0.08732(10) 0.0173(4) Uani 1 1 d . . . . . P2B P 0.2047(2) 0.46170(14) -0.10008(9) 0.0158(4) Uani 1 1 d . . . . . N1B N 0.0996(7) 0.3294(5) -0.0113(3) 0.0152(14) Uani 1 1 d . . . . . C1B C -0.0048(9) 0.3146(6) 0.0796(4) 0.0190(18) Uani 1 1 d . . . . . H1BA H 0.0017 0.2858 0.1186 0.023 Uiso 1 1 calc R U . . . H1BB H -0.0882 0.2938 0.0587 0.023 Uiso 1 1 calc R U . . . C2B C 0.1093(9) 0.2808(6) 0.0467(4) 0.0183(18) Uani 1 1 d . . . . . H2BA H 0.0960 0.2126 0.0391 0.022 Uiso 1 1 calc R U . . . C3B C 0.2462(9) 0.2930(6) 0.0761(4) 0.0216(19) Uani 1 1 d . . . . . H3BA H 0.2661 0.3612 0.0792 0.026 Uiso 1 1 calc R U . . . C4B C 0.2549(10) 0.2512(7) 0.1372(4) 0.030(2) Uani 1 1 d . . . . . H4BA H 0.2071 0.2910 0.1626 0.046 Uiso 1 1 calc R U . . . H4BB H 0.3470 0.2472 0.1525 0.046 Uiso 1 1 calc R U . . . H4BC H 0.2162 0.1886 0.1356 0.046 Uiso 1 1 calc R U . . . C5B C 0.3473(10) 0.2467(7) 0.0405(4) 0.031(2) Uani 1 1 d . . . . . H5BA H 0.3419 0.2742 0.0016 0.046 Uiso 1 1 calc R U . . . H5BB H 0.3294 0.1796 0.0375 0.046 Uiso 1 1 calc R U . . . H5BC H 0.4353 0.2566 0.0596 0.046 Uiso 1 1 calc R U . . . C6B C 0.0595(8) 0.2778(6) -0.0549(4) 0.0171(18) Uani 1 1 d . . . . . H6BA H 0.0339 0.2162 -0.0456 0.020 Uiso 1 1 calc R U . . . C7B C 0.0481(8) 0.3007(6) -0.1164(4) 0.0172(18) Uani 1 1 d . U . . . C8B C -0.0270(10) 0.2377(7) -0.1518(4) 0.026(2) Uani 1 1 d . U . . . H8BA H -0.0656 0.1859 -0.1342 0.031 Uiso 1 1 calc R U . . . C9B C -0.0469(11) 0.2483(7) -0.2113(4) 0.034(2) Uani 1 1 d . U . . . H9BA H -0.1010 0.2059 -0.2341 0.040 Uiso 1 1 calc R U . . . C10B C 0.0132(10) 0.3216(6) -0.2369(4) 0.027(2) Uani 1 1 d . U . . . H10B H 0.0027 0.3285 -0.2779 0.032 Uiso 1 1 calc R U . . . C11B C 0.0887(10) 0.3854(7) -0.2038(4) 0.027(2) Uani 1 1 d . U . . . H11B H 0.1287 0.4356 -0.2224 0.032 Uiso 1 1 calc R U . . . C12B C 0.1071(8) 0.3774(6) -0.1440(4) 0.0178(18) Uani 1 1 d . U . . . C21B C 0.2286(9) 0.5570(6) -0.1503(4) 0.0183(18) Uani 1 1 d . . . . . C22B C 0.1198(10) 0.6108(7) -0.1704(4) 0.026(2) Uani 1 1 d . . . . . H22B H 0.0363 0.5969 -0.1576 0.031 Uiso 1 1 calc R U . . . C23B C 0.1323(12) 0.6840(6) -0.2087(4) 0.033(2) Uani 1 1 d . . . . . H23B H 0.0577 0.7188 -0.2234 0.039 Uiso 1 1 calc R U . . . C24B C 0.2561(13) 0.7056(7) -0.2252(4) 0.038(3) Uani 1 1 d . . . . . H24B H 0.2657 0.7562 -0.2510 0.046 Uiso 1 1 calc R U . . . C25B C 0.3632(13) 0.6560(8) -0.2053(5) 0.042(3) Uani 1 1 d . . . . . H25B H 0.4471 0.6733 -0.2163 0.051 Uiso 1 1 calc R U . . . C26B C 0.3508(11) 0.5793(7) -0.1685(4) 0.032(2) Uani 1 1 d . . . . . H26B H 0.4254 0.5427 -0.1560 0.038 Uiso 1 1 calc R U . . . C31B C 0.3645(9) 0.4075(6) -0.0891(4) 0.0208(19) Uani 1 1 d . . . . . C32B C 0.4540(10) 0.4449(7) -0.0460(4) 0.028(2) Uani 1 1 d . . . . . H32B H 0.4289 0.4953 -0.0227 0.033 Uiso 1 1 calc R U . . . C33B C 0.5788(10) 0.4082(8) -0.0376(4) 0.032(2) Uani 1 1 d . . . . . H33B H 0.6412 0.4362 -0.0101 0.039 Uiso 1 1 calc R U . . . C34B C 0.6137(10) 0.3316(7) -0.0686(5) 0.035(3) Uani 1 1 d . . . . . H34B H 0.6986 0.3053 -0.0610 0.042 Uiso 1 1 calc R U . . . C35B C 0.5273(10) 0.2931(6) -0.1101(5) 0.033(2) Uani 1 1 d . . . . . H35B H 0.5524 0.2402 -0.1314 0.040 Uiso 1 1 calc R U . . . C36B C 0.4015(9) 0.3314(6) -0.1214(4) 0.027(2) Uani 1 1 d . . . . . H36B H 0.3420 0.3057 -0.1510 0.032 Uiso 1 1 calc R U . . . C41B C -0.1793(9) 0.4663(6) 0.0983(4) 0.0202(19) Uani 1 1 d . . . . . C42B C -0.2313(10) 0.5515(6) 0.0815(4) 0.028(2) Uani 1 1 d . . . . . H42B H -0.1775 0.5965 0.0650 0.033 Uiso 1 1 calc R U . . . C43B C -0.3627(11) 0.5730(8) 0.0885(5) 0.037(2) Uani 1 1 d . . . . . H43B H -0.3977 0.6323 0.0772 0.044 Uiso 1 1 calc R U . . . C44B C -0.4406(10) 0.5062(9) 0.1121(5) 0.040(2) Uani 1 1 d . . . . . H44B H -0.5300 0.5194 0.1168 0.048 Uiso 1 1 calc R U . . . C45B C -0.3895(10) 0.4223(7) 0.1286(4) 0.031(2) Uani 1 1 d . . . . . H45B H -0.4432 0.3774 0.1453 0.038 Uiso 1 1 calc R U . . . C46B C -0.2616(9) 0.4012(7) 0.1215(4) 0.025(2) Uani 1 1 d . . . . . H46B H -0.2283 0.3413 0.1325 0.031 Uiso 1 1 calc R U . . . C51B C 0.0771(8) 0.4642(6) 0.1595(4) 0.0186(18) Uani 1 1 d . . . . . C52B C 0.1962(9) 0.5120(7) 0.1646(4) 0.0250(19) Uani 1 1 d . . . . . H52B H 0.2318 0.5353 0.1309 0.030 Uiso 1 1 calc R U . . . C53B C 0.2633(10) 0.5258(7) 0.2187(4) 0.032(2) Uani 1 1 d . . . . . H53B H 0.3448 0.5579 0.2220 0.039 Uiso 1 1 calc R U . . . C54B C 0.2106(11) 0.4926(7) 0.2679(4) 0.036(3) Uani 1 1 d . . . . . H54B H 0.2564 0.5019 0.3050 0.043 Uiso 1 1 calc R U . . . C55B C 0.0939(11) 0.4466(9) 0.2636(4) 0.038(3) Uani 1 1 d . . . . . H55B H 0.0574 0.4253 0.2976 0.045 Uiso 1 1 calc R U . . . C56B C 0.0279(11) 0.4308(8) 0.2094(4) 0.031(2) Uani 1 1 d . . . . . H56B H -0.0519 0.3967 0.2066 0.037 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1A 0.0201(7) 0.0197(7) 0.0150(8) -0.0025(5) 0.0030(6) -0.0025(5) Br1A 0.0247(5) 0.0280(4) 0.0315(6) 0.0023(4) 0.0038(4) 0.0060(4) Br2A 0.0554(8) 0.0571(7) 0.0258(6) -0.0139(5) 0.0114(5) -0.0379(6) P1A 0.0228(12) 0.0271(11) 0.0157(12) -0.0018(9) 0.0039(9) -0.0038(9) P2A 0.0178(11) 0.0202(10) 0.0132(12) -0.0011(8) -0.0004(9) 0.0010(8) N1A 0.018(4) 0.019(3) 0.020(4) -0.004(3) 0.000(3) -0.005(3) C1A 0.040(6) 0.033(5) 0.020(6) -0.004(4) 0.007(5) -0.009(4) C2A 0.036(6) 0.027(5) 0.012(5) -0.003(4) 0.003(4) -0.004(4) C3A 0.033(6) 0.023(4) 0.021(5) -0.004(4) -0.001(4) -0.003(4) C4A 0.053(8) 0.043(6) 0.025(6) 0.000(5) -0.006(5) 0.005(5) C5A 0.032(6) 0.042(6) 0.035(7) 0.002(5) 0.004(5) 0.000(5) C6A 0.028(5) 0.020(4) 0.022(6) 0.001(4) 0.004(4) -0.001(4) C7A 0.012(4) 0.029(4) 0.012(5) -0.003(3) 0.001(3) 0.002(4) C8A 0.027(5) 0.028(5) 0.020(5) -0.007(4) 0.002(4) -0.005(4) C9A 0.015(5) 0.040(6) 0.030(6) -0.020(4) -0.007(4) 0.001(4) C10A 0.022(5) 0.043(6) 0.026(6) -0.009(4) -0.009(4) 0.012(4) C11A 0.020(5) 0.033(5) 0.013(5) -0.007(4) -0.007(4) 0.007(4) C12A 0.015(4) 0.024(4) 0.013(5) 0.000(3) 0.007(3) 0.003(3) C21A 0.019(4) 0.026(5) 0.017(5) -0.001(3) -0.002(4) 0.006(4) C22A 0.036(6) 0.036(5) 0.026(6) 0.008(4) 0.007(5) 0.002(5) C23A 0.042(7) 0.024(5) 0.046(7) 0.008(4) 0.013(5) 0.008(5) C24A 0.049(7) 0.047(7) 0.033(7) 0.021(5) 0.019(5) 0.009(5) C25A 0.054(8) 0.041(6) 0.030(7) 0.002(4) 0.009(5) 0.011(5) C26A 0.039(6) 0.030(5) 0.021(5) 0.003(4) 0.012(4) -0.001(5) C31A 0.018(4) 0.024(4) 0.006(4) 0.005(3) -0.001(3) 0.006(3) C32A 0.022(5) 0.032(5) 0.023(6) 0.000(4) -0.002(4) -0.006(4) C33A 0.026(5) 0.053(6) 0.019(5) 0.004(4) -0.002(4) -0.002(5) C34A 0.021(6) 0.063(8) 0.036(7) 0.011(5) 0.006(5) 0.020(5) C35A 0.036(6) 0.045(6) 0.029(6) -0.003(5) 0.001(5) 0.010(5) C36A 0.025(5) 0.029(5) 0.020(5) -0.002(4) 0.003(4) 0.001(4) C41A 0.033(6) 0.036(5) 0.020(5) 0.004(4) 0.004(4) -0.010(4) C42A 0.023(5) 0.041(5) 0.025(6) -0.005(4) 0.001(4) -0.003(4) C43A 0.025(6) 0.056(7) 0.035(7) -0.005(5) -0.003(5) -0.003(5) C44A 0.025(6) 0.053(7) 0.049(8) -0.006(5) 0.010(5) -0.001(5) C45A 0.031(5) 0.049(6) 0.030(6) -0.005(5) 0.008(4) 0.001(5) C46A 0.027(5) 0.041(6) 0.026(5) -0.008(4) 0.002(4) -0.006(4) C51A 0.029(5) 0.034(5) 0.018(5) -0.006(4) 0.003(4) 0.003(4) C52A 0.022(5) 0.038(5) 0.023(5) -0.004(4) 0.005(4) -0.005(4) C53A 0.028(6) 0.040(6) 0.042(7) -0.007(5) -0.010(5) -0.004(5) C54A 0.042(7) 0.050(7) 0.025(6) -0.004(5) -0.010(5) 0.012(5) C55A 0.046(7) 0.065(8) 0.018(6) 0.008(5) 0.003(5) 0.007(6) C56A 0.048(7) 0.039(6) 0.024(6) 0.007(4) 0.003(5) -0.009(5) Fe1B 0.0166(7) 0.0149(6) 0.0159(7) -0.0014(5) 0.0025(5) -0.0014(5) Br1B 0.0188(4) 0.0277(4) 0.0202(5) 0.0010(4) 0.0002(3) 0.0030(4) Br2B 0.0285(5) 0.0235(4) 0.0266(6) -0.0071(4) 0.0054(4) -0.0088(4) P1B 0.0170(11) 0.0198(10) 0.0153(12) -0.0003(8) 0.0018(9) -0.0004(8) P2B 0.0140(10) 0.0180(10) 0.0153(12) -0.0014(8) -0.0001(8) -0.0010(8) N1B 0.016(4) 0.019(3) 0.011(4) -0.001(3) 0.001(3) -0.001(3) C1B 0.016(4) 0.024(4) 0.018(5) 0.002(3) 0.004(4) -0.005(3) C2B 0.019(5) 0.020(4) 0.016(5) -0.001(3) 0.007(4) -0.001(3) C3B 0.021(5) 0.022(4) 0.022(5) 0.001(4) 0.000(4) 0.000(4) C4B 0.037(6) 0.032(5) 0.021(6) 0.000(4) -0.005(4) 0.010(4) C5B 0.024(5) 0.037(5) 0.032(6) 0.007(4) -0.001(4) 0.007(4) C6B 0.013(4) 0.021(4) 0.017(5) -0.002(3) -0.003(3) 0.003(3) C7B 0.014(4) 0.020(4) 0.016(5) -0.003(3) -0.002(3) 0.002(3) C8B 0.030(5) 0.026(5) 0.020(5) -0.003(4) -0.005(4) -0.006(4) C9B 0.042(6) 0.033(5) 0.024(6) -0.008(4) -0.011(5) -0.008(4) C10B 0.040(6) 0.026(5) 0.013(5) -0.002(3) 0.000(4) 0.004(4) C11B 0.026(5) 0.027(5) 0.028(6) 0.001(4) 0.006(4) -0.004(4) C12B 0.014(4) 0.027(4) 0.011(5) 0.002(3) -0.009(3) 0.000(3) C21B 0.026(5) 0.020(4) 0.009(4) -0.004(3) 0.003(4) -0.003(4) C22B 0.035(6) 0.027(4) 0.016(5) -0.001(4) 0.004(4) -0.004(4) C23B 0.058(7) 0.018(4) 0.021(6) 0.003(4) -0.004(5) -0.001(4) C24B 0.073(9) 0.029(5) 0.013(5) 0.006(4) 0.003(5) -0.016(5) C25B 0.049(7) 0.052(7) 0.026(6) 0.008(5) 0.006(5) -0.015(6) C26B 0.040(6) 0.039(5) 0.017(5) 0.002(4) 0.002(4) -0.008(5) C31B 0.018(5) 0.024(4) 0.019(5) 0.001(4) -0.005(4) -0.001(4) C32B 0.028(5) 0.032(5) 0.024(5) 0.002(4) 0.006(4) 0.003(4) C33B 0.020(5) 0.046(6) 0.029(6) 0.008(4) -0.004(4) -0.003(4) C34B 0.021(5) 0.027(5) 0.058(8) 0.015(5) 0.007(5) 0.005(4) C35B 0.027(6) 0.019(4) 0.055(8) 0.000(4) 0.015(5) 0.002(4) C36B 0.020(5) 0.028(5) 0.033(6) -0.006(4) 0.008(4) -0.006(4) C41B 0.019(5) 0.032(5) 0.009(4) -0.001(3) -0.002(3) 0.000(4) C42B 0.034(6) 0.023(4) 0.026(6) 0.000(4) 0.008(4) -0.006(4) C43B 0.039(6) 0.035(5) 0.037(7) 0.001(5) 0.013(5) 0.014(5) C44B 0.026(5) 0.055(6) 0.042(7) 0.005(6) 0.012(5) -0.002(5) C45B 0.027(5) 0.039(5) 0.030(6) 0.011(4) 0.009(4) -0.006(4) C46B 0.019(5) 0.034(5) 0.024(5) 0.008(4) 0.007(4) 0.000(4) C51B 0.018(4) 0.021(4) 0.017(5) 0.002(3) 0.001(4) 0.003(3) C52B 0.024(5) 0.028(4) 0.022(5) 0.001(4) -0.003(4) 0.004(4) C53B 0.025(5) 0.038(6) 0.032(6) -0.008(4) -0.010(4) 0.002(4) C54B 0.039(6) 0.045(7) 0.023(6) -0.012(5) -0.004(4) 0.017(5) C55B 0.043(7) 0.057(7) 0.013(5) -0.004(5) 0.000(4) 0.013(6) C56B 0.037(6) 0.041(6) 0.015(5) -0.002(4) 0.003(4) -0.001(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1A N1A 2.187(7) . ? Fe1A Br2A 2.4158(16) . ? Fe1A Br1A 2.4667(17) . ? Fe1A P2A 2.491(3) . ? Fe1A P1A 2.608(3) . ? P1A C51A 1.812(10) . ? P1A C41A 1.830(11) . ? P1A C1A 1.863(10) . ? P2A C21A 1.823(9) . ? P2A C12A 1.828(9) . ? P2A C31A 1.831(9) . ? N1A C6A 1.297(12) . ? N1A C2A 1.481(12) . ? C1A C2A 1.516(14) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A C3A 1.525(14) . ? C2A H2AA 1.0000 . ? C3A C5A 1.521(14) . ? C3A C4A 1.532(15) . ? C3A H3AA 1.0000 . ? C4A H4AA 0.9800 . ? C4A H4AB 0.9800 . ? C4A H4AC 0.9800 . ? C5A H5AA 0.9800 . ? C5A H5AB 0.9800 . ? C5A H5AC 0.9800 . ? C6A C7A 1.472(13) . ? C6A H6AA 0.9500 . ? C7A C8A 1.395(13) . ? C7A C12A 1.414(12) . ? C8A C9A 1.405(14) . ? C8A H8AA 0.9500 . ? C9A C10A 1.354(16) . ? C9A H9AA 0.9500 . ? C10A C11A 1.409(15) . ? C10A H10A 0.9500 . ? C11A C12A 1.399(13) . ? C11A H11A 0.9500 . ? C21A C22A 1.371(14) . ? C21A C26A 1.379(12) . ? C22A C23A 1.407(14) . ? C22A H22A 0.9500 . ? C23A C24A 1.389(15) . ? C23A H23A 0.9500 . ? C24A C25A 1.370(16) . ? C24A H24A 0.9500 . ? C25A C26A 1.381(15) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C31A C36A 1.378(13) . ? C31A C32A 1.394(13) . ? C32A C33A 1.384(15) . ? C32A H32A 0.9500 . ? C33A C34A 1.362(17) . ? C33A H33A 0.9500 . ? C34A C35A 1.360(17) . ? C34A H34A 0.9500 . ? C35A C36A 1.393(15) . ? C35A H35A 0.9500 . ? C36A H36A 0.9500 . ? C41A C46A 1.384(14) . ? C41A C42A 1.399(14) . ? C42A C43A 1.384(15) . ? C42A H42A 0.9500 . ? C43A C44A 1.367(16) . ? C43A H43A 0.9500 . ? C44A C45A 1.364(16) . ? C44A H44A 0.9500 . ? C45A C46A 1.394(14) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? C51A C52A 1.374(14) . ? C51A C56A 1.391(14) . ? C52A C53A 1.395(14) . ? C52A H52A 0.9500 . ? C53A C54A 1.383(16) . ? C53A H53A 0.9500 . ? C54A C55A 1.384(18) . ? C54A H54A 0.9500 . ? C55A C56A 1.376(16) . ? C55A H55A 0.9500 . ? C56A H56A 0.9500 . ? Fe1B N1B 2.188(7) . ? Fe1B Br2B 2.4402(14) . ? Fe1B Br1B 2.4451(16) . ? Fe1B P2B 2.495(2) . ? Fe1B P1B 2.597(3) . ? P1B C41B 1.830(9) . ? P1B C51B 1.836(9) . ? P1B C1B 1.856(9) . ? P2B C31B 1.809(9) . ? P2B C12B 1.821(9) . ? P2B C21B 1.823(9) . ? N1B C6B 1.289(11) . ? N1B C2B 1.507(11) . ? C1B C2B 1.526(12) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B C3B 1.514(13) . ? C2B H2BA 1.0000 . ? C3B C5B 1.528(14) . ? C3B C4B 1.531(13) . ? C3B H3BA 1.0000 . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? C5B H5BA 0.9800 . ? C5B H5BB 0.9800 . ? C5B H5BC 0.9800 . ? C6B C7B 1.455(12) . ? C6B H6BA 0.9500 . ? C7B C8B 1.402(13) . ? C7B C12B 1.430(13) . ? C8B C9B 1.382(13) . ? C8B H8BA 0.9500 . ? C9B C10B 1.377(15) . ? C9B H9BA 0.9500 . ? C10B C11B 1.386(14) . ? C10B H10B 0.9500 . ? C11B C12B 1.384(12) . ? C11B H11B 0.9500 . ? C21B C26B 1.391(14) . ? C21B C22B 1.401(14) . ? C22B C23B 1.387(13) . ? C22B H22B 0.9500 . ? C23B C24B 1.389(17) . ? C23B H23B 0.9500 . ? C24B C25B 1.354(18) . ? C24B H24B 0.9500 . ? C25B C26B 1.404(15) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C31B C36B 1.393(13) . ? C31B C32B 1.402(13) . ? C32B C33B 1.380(14) . ? C32B H32B 0.9500 . ? C33B C34B 1.375(16) . ? C33B H33B 0.9500 . ? C34B C35B 1.366(16) . ? C34B H34B 0.9500 . ? C35B C36B 1.405(14) . ? C35B H35B 0.9500 . ? C36B H36B 0.9500 . ? C41B C42B 1.374(13) . ? C41B C46B 1.394(13) . ? C42B C43B 1.403(15) . ? C42B H42B 0.9500 . ? C43B C44B 1.389(16) . ? C43B H43B 0.9500 . ? C44B C45B 1.353(17) . ? C44B H44B 0.9500 . ? C45B C46B 1.368(14) . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? C51B C56B 1.384(13) . ? C51B C52B 1.396(13) . ? C52B C53B 1.389(13) . ? C52B H52B 0.9500 . ? C53B C54B 1.384(15) . ? C53B H53B 0.9500 . ? C54B C55B 1.362(17) . ? C54B H54B 0.9500 . ? C55B C56B 1.391(14) . ? C55B H55B 0.9500 . ? C56B H56B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1A Fe1A Br2A 132.0(2) . . ? N1A Fe1A Br1A 107.6(2) . . ? Br2A Fe1A Br1A 120.19(7) . . ? N1A Fe1A P2A 82.3(2) . . ? Br2A Fe1A P2A 93.93(7) . . ? Br1A Fe1A P2A 88.92(7) . . ? N1A Fe1A P1A 79.0(2) . . ? Br2A Fe1A P1A 100.17(7) . . ? Br1A Fe1A P1A 94.60(7) . . ? P2A Fe1A P1A 161.18(9) . . ? C51A P1A C41A 102.9(4) . . ? C51A P1A C1A 104.3(5) . . ? C41A P1A C1A 103.7(5) . . ? C51A P1A Fe1A 126.2(3) . . ? C41A P1A Fe1A 119.4(3) . . ? C1A P1A Fe1A 96.6(3) . . ? C21A P2A C12A 105.4(4) . . ? C21A P2A C31A 102.9(4) . . ? C12A P2A C31A 104.6(4) . . ? C21A P2A Fe1A 123.5(3) . . ? C12A P2A Fe1A 103.2(3) . . ? C31A P2A Fe1A 115.3(3) . . ? C6A N1A C2A 115.2(7) . . ? C6A N1A Fe1A 127.7(6) . . ? C2A N1A Fe1A 115.7(5) . . ? C2A C1A P1A 112.4(7) . . ? C2A C1A H1AA 109.1 . . ? P1A C1A H1AA 109.1 . . ? C2A C1A H1AB 109.1 . . ? P1A C1A H1AB 109.1 . . ? H1AA C1A H1AB 107.9 . . ? N1A C2A C1A 107.9(8) . . ? N1A C2A C3A 111.3(7) . . ? C1A C2A C3A 116.4(8) . . ? N1A C2A H2AA 106.9 . . ? C1A C2A H2AA 106.9 . . ? C3A C2A H2AA 106.9 . . ? C5A C3A C2A 110.9(8) . . ? C5A C3A C4A 108.3(9) . . ? C2A C3A C4A 110.6(9) . . ? C5A C3A H3AA 109.0 . . ? C2A C3A H3AA 109.0 . . ? C4A C3A H3AA 109.0 . . ? C3A C4A H4AA 109.5 . . ? C3A C4A H4AB 109.5 . . ? H4AA C4A H4AB 109.5 . . ? C3A C4A H4AC 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? C3A C5A H5AA 109.5 . . ? C3A C5A H5AB 109.5 . . ? H5AA C5A H5AB 109.5 . . ? C3A C5A H5AC 109.5 . . ? H5AA C5A H5AC 109.5 . . ? H5AB C5A H5AC 109.5 . . ? N1A C6A C7A 127.3(8) . . ? N1A C6A H6AA 116.3 . . ? C7A C6A H6AA 116.3 . . ? C8A C7A C12A 119.7(8) . . ? C8A C7A C6A 113.3(8) . . ? C12A C7A C6A 127.0(8) . . ? C7A C8A C9A 120.2(9) . . ? C7A C8A H8AA 119.9 . . ? C9A C8A H8AA 119.9 . . ? C10A C9A C8A 119.8(9) . . ? C10A C9A H9AA 120.1 . . ? C8A C9A H9AA 120.1 . . ? C9A C10A C11A 121.5(9) . . ? C9A C10A H10A 119.3 . . ? C11A C10A H10A 119.3 . . ? C12A C11A C10A 119.5(9) . . ? C12A C11A H11A 120.2 . . ? C10A C11A H11A 120.2 . . ? C11A C12A C7A 119.1(8) . . ? C11A C12A P2A 121.1(7) . . ? C7A C12A P2A 119.8(7) . . ? C22A C21A C26A 119.6(9) . . ? C22A C21A P2A 118.4(7) . . ? C26A C21A P2A 122.0(7) . . ? C21A C22A C23A 119.7(9) . . ? C21A C22A H22A 120.2 . . ? C23A C22A H22A 120.2 . . ? C24A C23A C22A 119.6(10) . . ? C24A C23A H23A 120.2 . . ? C22A C23A H23A 120.2 . . ? C25A C24A C23A 120.3(10) . . ? C25A C24A H24A 119.8 . . ? C23A C24A H24A 119.8 . . ? C24A C25A C26A 119.3(10) . . ? C24A C25A H25A 120.3 . . ? C26A C25A H25A 120.3 . . ? C21A C26A C25A 121.4(10) . . ? C21A C26A H26A 119.3 . . ? C25A C26A H26A 119.3 . . ? C36A C31A C32A 119.2(8) . . ? C36A C31A P2A 124.3(7) . . ? C32A C31A P2A 116.3(7) . . ? C33A C32A C31A 120.8(9) . . ? C33A C32A H32A 119.6 . . ? C31A C32A H32A 119.6 . . ? C34A C33A C32A 119.1(10) . . ? C34A C33A H33A 120.5 . . ? C32A C33A H33A 120.5 . . ? C35A C34A C33A 121.0(10) . . ? C35A C34A H34A 119.5 . . ? C33A C34A H34A 119.5 . . ? C34A C35A C36A 120.9(10) . . ? C34A C35A H35A 119.6 . . ? C36A C35A H35A 119.6 . . ? C31A C36A C35A 119.0(9) . . ? C31A C36A H36A 120.5 . . ? C35A C36A H36A 120.5 . . ? C46A C41A C42A 118.9(10) . . ? C46A C41A P1A 121.9(8) . . ? C42A C41A P1A 119.1(8) . . ? C43A C42A C41A 120.3(10) . . ? C43A C42A H42A 119.9 . . ? C41A C42A H42A 119.9 . . ? C44A C43A C42A 119.8(10) . . ? C44A C43A H43A 120.1 . . ? C42A C43A H43A 120.1 . . ? C45A C44A C43A 120.9(11) . . ? C45A C44A H44A 119.5 . . ? C43A C44A H44A 119.5 . . ? C44A C45A C46A 120.1(10) . . ? C44A C45A H45A 120.0 . . ? C46A C45A H45A 120.0 . . ? C41A C46A C45A 120.0(10) . . ? C41A C46A H46A 120.0 . . ? C45A C46A H46A 120.0 . . ? C52A C51A C56A 117.0(9) . . ? C52A C51A P1A 120.8(7) . . ? C56A C51A P1A 122.1(8) . . ? C51A C52A C53A 122.6(9) . . ? C51A C52A H52A 118.7 . . ? C53A C52A H52A 118.7 . . ? C54A C53A C52A 118.8(11) . . ? C54A C53A H53A 120.6 . . ? C52A C53A H53A 120.6 . . ? C53A C54A C55A 119.7(10) . . ? C53A C54A H54A 120.2 . . ? C55A C54A H54A 120.2 . . ? C56A C55A C54A 120.1(11) . . ? C56A C55A H55A 119.9 . . ? C54A C55A H55A 119.9 . . ? C55A C56A C51A 121.7(11) . . ? C55A C56A H56A 119.1 . . ? C51A C56A H56A 119.1 . . ? N1B Fe1B Br2B 141.1(2) . . ? N1B Fe1B Br1B 102.05(19) . . ? Br2B Fe1B Br1B 116.77(6) . . ? N1B Fe1B P2B 81.25(19) . . ? Br2B Fe1B P2B 92.95(7) . . ? Br1B Fe1B P2B 93.46(7) . . ? N1B Fe1B P1B 79.73(19) . . ? Br2B Fe1B P1B 99.35(7) . . ? Br1B Fe1B P1B 94.33(7) . . ? P2B Fe1B P1B 160.57(8) . . ? C41B P1B C51B 103.2(4) . . ? C41B P1B C1B 102.3(4) . . ? C51B P1B C1B 103.9(4) . . ? C41B P1B Fe1B 122.2(3) . . ? C51B P1B Fe1B 124.2(3) . . ? C1B P1B Fe1B 96.8(3) . . ? C31B P2B C12B 103.8(4) . . ? C31B P2B C21B 104.0(4) . . ? C12B P2B C21B 103.9(4) . . ? C31B P2B Fe1B 114.4(3) . . ? C12B P2B Fe1B 105.8(3) . . ? C21B P2B Fe1B 123.0(3) . . ? C6B N1B C2B 115.1(7) . . ? C6B N1B Fe1B 125.2(6) . . ? C2B N1B Fe1B 116.4(5) . . ? C2B C1B P1B 112.4(6) . . ? C2B C1B H1BA 109.1 . . ? P1B C1B H1BA 109.1 . . ? C2B C1B H1BB 109.1 . . ? P1B C1B H1BB 109.1 . . ? H1BA C1B H1BB 107.8 . . ? N1B C2B C3B 109.5(7) . . ? N1B C2B C1B 107.6(7) . . ? C3B C2B C1B 117.3(7) . . ? N1B C2B H2BA 107.3 . . ? C3B C2B H2BA 107.3 . . ? C1B C2B H2BA 107.3 . . ? C2B C3B C5B 110.6(8) . . ? C2B C3B C4B 110.3(8) . . ? C5B C3B C4B 109.8(8) . . ? C2B C3B H3BA 108.7 . . ? C5B C3B H3BA 108.7 . . ? C4B C3B H3BA 108.7 . . ? C3B C4B H4BA 109.5 . . ? C3B C4B H4BB 109.5 . . ? H4BA C4B H4BB 109.5 . . ? C3B C4B H4BC 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? C3B C5B H5BA 109.5 . . ? C3B C5B H5BB 109.5 . . ? H5BA C5B H5BB 109.5 . . ? C3B C5B H5BC 109.5 . . ? H5BA C5B H5BC 109.5 . . ? H5BB C5B H5BC 109.5 . . ? N1B C6B C7B 129.0(8) . . ? N1B C6B H6BA 115.5 . . ? C7B C6B H6BA 115.5 . . ? C8B C7B C12B 117.8(8) . . ? C8B C7B C6B 114.8(8) . . ? C12B C7B C6B 127.4(7) . . ? C9B C8B C7B 122.5(9) . . ? C9B C8B H8BA 118.8 . . ? C7B C8B H8BA 118.8 . . ? C10B C9B C8B 118.6(9) . . ? C10B C9B H9BA 120.7 . . ? C8B C9B H9BA 120.7 . . ? C9B C10B C11B 120.9(9) . . ? C9B C10B H10B 119.5 . . ? C11B C10B H10B 119.5 . . ? C12B C11B C10B 121.3(9) . . ? C12B C11B H11B 119.3 . . ? C10B C11B H11B 119.3 . . ? C11B C12B C7B 118.8(7) . . ? C11B C12B P2B 121.5(7) . . ? C7B C12B P2B 119.6(6) . . ? C26B C21B C22B 119.0(9) . . ? C26B C21B P2B 122.5(7) . . ? C22B C21B P2B 118.5(7) . . ? C23B C22B C21B 120.9(10) . . ? C23B C22B H22B 119.5 . . ? C21B C22B H22B 119.5 . . ? C22B C23B C24B 118.7(10) . . ? C22B C23B H23B 120.6 . . ? C24B C23B H23B 120.6 . . ? C25B C24B C23B 121.5(9) . . ? C25B C24B H24B 119.3 . . ? C23B C24B H24B 119.3 . . ? C24B C25B C26B 120.3(11) . . ? C24B C25B H25B 119.9 . . ? C26B C25B H25B 119.9 . . ? C21B C26B C25B 119.6(10) . . ? C21B C26B H26B 120.2 . . ? C25B C26B H26B 120.2 . . ? C36B C31B C32B 119.3(8) . . ? C36B C31B P2B 123.1(7) . . ? C32B C31B P2B 117.6(7) . . ? C33B C32B C31B 119.7(9) . . ? C33B C32B H32B 120.2 . . ? C31B C32B H32B 120.2 . . ? C34B C33B C32B 120.6(10) . . ? C34B C33B H33B 119.7 . . ? C32B C33B H33B 119.7 . . ? C35B C34B C33B 120.6(9) . . ? C35B C34B H34B 119.7 . . ? C33B C34B H34B 119.7 . . ? C34B C35B C36B 120.0(9) . . ? C34B C35B H35B 120.0 . . ? C36B C35B H35B 120.0 . . ? C31B C36B C35B 119.6(9) . . ? C31B C36B H36B 120.2 . . ? C35B C36B H36B 120.2 . . ? C42B C41B C46B 118.1(9) . . ? C42B C41B P1B 118.3(7) . . ? C46B C41B P1B 123.6(7) . . ? C41B C42B C43B 121.0(9) . . ? C41B C42B H42B 119.5 . . ? C43B C42B H42B 119.5 . . ? C44B C43B C42B 118.8(10) . . ? C44B C43B H43B 120.6 . . ? C42B C43B H43B 120.6 . . ? C45B C44B C43B 120.1(10) . . ? C45B C44B H44B 119.9 . . ? C43B C44B H44B 119.9 . . ? C44B C45B C46B 120.9(9) . . ? C44B C45B H45B 119.5 . . ? C46B C45B H45B 119.5 . . ? C45B C46B C41B 121.0(9) . . ? C45B C46B H46B 119.5 . . ? C41B C46B H46B 119.5 . . ? C56B C51B C52B 118.4(9) . . ? C56B C51B P1B 121.7(8) . . ? C52B C51B P1B 119.8(7) . . ? C53B C52B C51B 120.5(9) . . ? C53B C52B H52B 119.7 . . ? C51B C52B H52B 119.7 . . ? C54B C53B C52B 119.6(10) . . ? C54B C53B H53B 120.2 . . ? C52B C53B H53B 120.2 . . ? C55B C54B C53B 120.5(10) . . ? C55B C54B H54B 119.7 . . ? C53B C54B H54B 119.7 . . ? C54B C55B C56B 120.0(10) . . ? C54B C55B H55B 120.0 . . ? C56B C55B H55B 120.0 . . ? C51B C56B C55B 120.9(11) . . ? C51B C56B H56B 119.6 . . ? C55B C56B H56B 119.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C51A P1A C1A C2A -101.8(8) . . . . ? C41A P1A C1A C2A 150.7(7) . . . . ? Fe1A P1A C1A C2A 28.2(7) . . . . ? C6A N1A C2A C1A -108.8(9) . . . . ? Fe1A N1A C2A C1A 58.6(8) . . . . ? C6A N1A C2A C3A 122.2(9) . . . . ? Fe1A N1A C2A C3A -70.3(8) . . . . ? P1A C1A C2A N1A -55.8(9) . . . . ? P1A C1A C2A C3A 70.2(10) . . . . ? N1A C2A C3A C5A -58.1(10) . . . . ? C1A C2A C3A C5A 177.6(8) . . . . ? N1A C2A C3A C4A -178.3(8) . . . . ? C1A C2A C3A C4A 57.5(11) . . . . ? C2A N1A C6A C7A 174.0(9) . . . . ? Fe1A N1A C6A C7A 8.4(14) . . . . ? N1A C6A C7A C8A -152.9(9) . . . . ? N1A C6A C7A C12A 26.3(15) . . . . ? C12A C7A C8A C9A -4.2(13) . . . . ? C6A C7A C8A C9A 175.1(8) . . . . ? C7A C8A C9A C10A 0.6(14) . . . . ? C8A C9A C10A C11A 2.6(15) . . . . ? C9A C10A C11A C12A -2.0(14) . . . . ? C10A C11A C12A C7A -1.7(13) . . . . ? C10A C11A C12A P2A -178.3(7) . . . . ? C8A C7A C12A C11A 4.7(12) . . . . ? C6A C7A C12A C11A -174.5(9) . . . . ? C8A C7A C12A P2A -178.7(7) . . . . ? C6A C7A C12A P2A 2.2(12) . . . . ? C21A P2A C12A C11A 0.4(8) . . . . ? C31A P2A C12A C11A -107.8(7) . . . . ? Fe1A P2A C12A C11A 131.1(7) . . . . ? C21A P2A C12A C7A -176.2(7) . . . . ? C31A P2A C12A C7A 75.6(7) . . . . ? Fe1A P2A C12A C7A -45.4(7) . . . . ? C12A P2A C21A C22A 115.6(8) . . . . ? C31A P2A C21A C22A -135.0(8) . . . . ? Fe1A P2A C21A C22A -2.2(10) . . . . ? C12A P2A C21A C26A -65.1(9) . . . . ? C31A P2A C21A C26A 44.3(9) . . . . ? Fe1A P2A C21A C26A 177.1(7) . . . . ? C26A C21A C22A C23A -0.1(16) . . . . ? P2A C21A C22A C23A 179.2(8) . . . . ? C21A C22A C23A C24A 0.8(17) . . . . ? C22A C23A C24A C25A 0.5(19) . . . . ? C23A C24A C25A C26A -2(2) . . . . ? C22A C21A C26A C25A -1.8(16) . . . . ? P2A C21A C26A C25A 178.9(9) . . . . ? C24A C25A C26A C21A 3.1(18) . . . . ? C21A P2A C31A C36A -115.5(8) . . . . ? C12A P2A C31A C36A -5.5(9) . . . . ? Fe1A P2A C31A C36A 107.1(7) . . . . ? C21A P2A C31A C32A 69.1(7) . . . . ? C12A P2A C31A C32A 179.1(7) . . . . ? Fe1A P2A C31A C32A -68.3(7) . . . . ? C36A C31A C32A C33A 0.1(14) . . . . ? P2A C31A C32A C33A 175.7(7) . . . . ? C31A C32A C33A C34A -1.1(15) . . . . ? C32A C33A C34A C35A 0.8(16) . . . . ? C33A C34A C35A C36A 0.4(17) . . . . ? C32A C31A C36A C35A 1.1(14) . . . . ? P2A C31A C36A C35A -174.2(7) . . . . ? C34A C35A C36A C31A -1.4(16) . . . . ? C51A P1A C41A C46A 22.5(10) . . . . ? C1A P1A C41A C46A 131.0(9) . . . . ? Fe1A P1A C41A C46A -123.2(8) . . . . ? C51A P1A C41A C42A -161.5(8) . . . . ? C1A P1A C41A C42A -53.0(9) . . . . ? Fe1A P1A C41A C42A 52.8(9) . . . . ? C46A C41A C42A C43A 1.1(15) . . . . ? P1A C41A C42A C43A -175.0(9) . . . . ? C41A C42A C43A C44A -2.9(17) . . . . ? C42A C43A C44A C45A 2.6(19) . . . . ? C43A C44A C45A C46A -0.5(19) . . . . ? C42A C41A C46A C45A 1.0(15) . . . . ? P1A C41A C46A C45A 177.0(8) . . . . ? C44A C45A C46A C41A -1.4(17) . . . . ? C41A P1A C51A C52A -127.1(8) . . . . ? C1A P1A C51A C52A 124.8(9) . . . . ? Fe1A P1A C51A C52A 15.4(10) . . . . ? C41A P1A C51A C56A 53.2(10) . . . . ? C1A P1A C51A C56A -54.9(10) . . . . ? Fe1A P1A C51A C56A -164.3(7) . . . . ? C56A C51A C52A C53A -2.4(15) . . . . ? P1A C51A C52A C53A 177.9(8) . . . . ? C51A C52A C53A C54A 0.4(16) . . . . ? C52A C53A C54A C55A 0.4(17) . . . . ? C53A C54A C55A C56A 0.9(18) . . . . ? C54A C55A C56A C51A -3.1(18) . . . . ? C52A C51A C56A C55A 3.8(16) . . . . ? P1A C51A C56A C55A -176.5(9) . . . . ? C41B P1B C1B C2B 157.0(6) . . . . ? C51B P1B C1B C2B -95.9(7) . . . . ? Fe1B P1B C1B C2B 31.9(6) . . . . ? C6B N1B C2B C3B 125.5(8) . . . . ? Fe1B N1B C2B C3B -73.8(7) . . . . ? C6B N1B C2B C1B -106.0(8) . . . . ? Fe1B N1B C2B C1B 54.7(8) . . . . ? P1B C1B C2B N1B -56.3(8) . . . . ? P1B C1B C2B C3B 67.6(9) . . . . ? N1B C2B C3B C5B -63.0(9) . . . . ? C1B C2B C3B C5B 174.0(7) . . . . ? N1B C2B C3B C4B 175.3(7) . . . . ? C1B C2B C3B C4B 52.4(10) . . . . ? C2B N1B C6B C7B -175.3(8) . . . . ? Fe1B N1B C6B C7B 25.9(12) . . . . ? N1B C6B C7B C8B -165.6(9) . . . . ? N1B C6B C7B C12B 16.3(14) . . . . ? C12B C7B C8B C9B -1.1(14) . . . . ? C6B C7B C8B C9B -179.3(9) . . . . ? C7B C8B C9B C10B 2.4(16) . . . . ? C8B C9B C10B C11B -2.1(16) . . . . ? C9B C10B C11B C12B 0.4(15) . . . . ? C10B C11B C12B C7B 0.9(14) . . . . ? C10B C11B C12B P2B -179.3(8) . . . . ? C8B C7B C12B C11B -0.6(13) . . . . ? C6B C7B C12B C11B 177.4(8) . . . . ? C8B C7B C12B P2B 179.6(7) . . . . ? C6B C7B C12B P2B -2.4(12) . . . . ? C31B P2B C12B C11B -96.5(8) . . . . ? C21B P2B C12B C11B 12.0(8) . . . . ? Fe1B P2B C12B C11B 142.7(7) . . . . ? C31B P2B C12B C7B 83.3(8) . . . . ? C21B P2B C12B C7B -168.2(7) . . . . ? Fe1B P2B C12B C7B -37.5(7) . . . . ? C31B P2B C21B C26B -4.6(8) . . . . ? C12B P2B C21B C26B -113.0(8) . . . . ? Fe1B P2B C21B C26B 127.4(7) . . . . ? C31B P2B C21B C22B 176.6(7) . . . . ? C12B P2B C21B C22B 68.2(8) . . . . ? Fe1B P2B C21B C22B -51.4(8) . . . . ? C26B C21B C22B C23B 1.3(13) . . . . ? P2B C21B C22B C23B -179.8(7) . . . . ? C21B C22B C23B C24B -2.5(14) . . . . ? C22B C23B C24B C25B 0.9(16) . . . . ? C23B C24B C25B C26B 1.8(17) . . . . ? C22B C21B C26B C25B 1.5(14) . . . . ? P2B C21B C26B C25B -177.4(8) . . . . ? C24B C25B C26B C21B -3.0(16) . . . . ? C12B P2B C31B C36B 14.6(9) . . . . ? C21B P2B C31B C36B -93.9(8) . . . . ? Fe1B P2B C31B C36B 129.3(7) . . . . ? C12B P2B C31B C32B -165.7(7) . . . . ? C21B P2B C31B C32B 85.9(7) . . . . ? Fe1B P2B C31B C32B -50.9(8) . . . . ? C36B C31B C32B C33B 2.3(14) . . . . ? P2B C31B C32B C33B -177.5(7) . . . . ? C31B C32B C33B C34B -4.1(15) . . . . ? C32B C33B C34B C35B 3.0(15) . . . . ? C33B C34B C35B C36B -0.2(15) . . . . ? C32B C31B C36B C35B 0.4(13) . . . . ? P2B C31B C36B C35B -179.8(7) . . . . ? C34B C35B C36B C31B -1.5(14) . . . . ? C51B P1B C41B C42B 99.7(8) . . . . ? C1B P1B C41B C42B -152.6(7) . . . . ? Fe1B P1B C41B C42B -46.4(8) . . . . ? C51B P1B C41B C46B -81.9(8) . . . . ? C1B P1B C41B C46B 25.8(9) . . . . ? Fe1B P1B C41B C46B 132.0(7) . . . . ? C46B C41B C42B C43B 1.1(14) . . . . ? P1B C41B C42B C43B 179.6(8) . . . . ? C41B C42B C43B C44B -0.7(16) . . . . ? C42B C43B C44B C45B 0.7(17) . . . . ? C43B C44B C45B C46B -1.1(17) . . . . ? C44B C45B C46B C41B 1.5(16) . . . . ? C42B C41B C46B C45B -1.5(14) . . . . ? P1B C41B C46B C45B -179.9(8) . . . . ? C41B P1B C51B C56B 43.8(9) . . . . ? C1B P1B C51B C56B -62.7(9) . . . . ? Fe1B P1B C51B C56B -171.0(7) . . . . ? C41B P1B C51B C52B -138.3(8) . . . . ? C1B P1B C51B C52B 115.2(8) . . . . ? Fe1B P1B C51B C52B 6.9(9) . . . . ? C56B C51B C52B C53B -0.1(14) . . . . ? P1B C51B C52B C53B -178.1(7) . . . . ? C51B C52B C53B C54B -0.6(14) . . . . ? C52B C53B C54B C55B 0.0(15) . . . . ? C53B C54B C55B C56B 1.5(16) . . . . ? C52B C51B C56B C55B 1.6(15) . . . . ? P1B C51B C56B C55B 179.5(8) . . . . ? C54B C55B C56B C51B -2.3(16) . . . . ? _refine_diff_density_max 0.683 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.101 _shelxl_version_number 2013-2 _vrf_PLAT021_FePPh2C6H4CHNCHiPrCH2PPh2Br2 ; PROBLEM: Ratio Unique / Expected Reflections too High ... 3.318 RESPONSE: The crystal was a non-merohedral twin refined with the SHELXL HKLF 5 input. ; # end Validation Reply Form _iucr_refine_instructions_details ; TITL twin4 in P2(1) CELL 1.54178 10.2404 14.3315 23.1281 90.000 94.945 90.000 ZERR 4.00 0.0004 0.0004 0.0008 0.000 0.002 0.000 LATT -1 SYMM -x, y+1/2, -z SFAC C H N P FE BR UNIT 144 140 4 8 4 8 TEMP -126.130 SIZE 0.030 0.040 0.080 ACTA OMIT 1 5 -1 OMIT 1 12 -1 MERG 0 L.S. 4 FMAP 2 PLAN 20 HTAB DELU 0.01 C7B > C12B BOND $H CONF WGHT 0.000000 0.950300 BASF 0.17777 FVAR 0.29538 FE1A 5 0.640841 0.454367 0.496379 11.00000 0.02010 0.01967 = 0.01499 -0.00253 0.00299 -0.00248 BR1A 6 0.424062 0.505803 0.453247 11.00000 0.02470 0.02797 = 0.03150 0.00231 0.00377 0.00600 BR2A 6 0.809125 0.567840 0.524148 11.00000 0.05542 0.05707 = 0.02581 -0.01389 0.01140 -0.03789 P1A 4 0.559740 0.416458 0.597617 11.00000 0.02278 0.02706 = 0.01565 -0.00181 0.00391 -0.00376 P2A 4 0.710900 0.434174 0.396639 11.00000 0.01775 0.02021 = 0.01316 -0.00106 -0.00043 0.00104 N1A 3 0.642905 0.301784 0.494923 11.00000 0.01786 0.01880 = 0.02048 -0.00361 0.00044 -0.00452 C1A 1 0.567761 0.287046 0.591054 11.00000 0.04047 0.03291 = 0.02026 -0.00387 0.00723 -0.00889 AFIX 23 H1AA 2 0.587652 0.259646 0.630115 11.00000 -1.20000 H1AB 2 0.481095 0.263312 0.575319 11.00000 -1.20000 AFIX 0 C2A 1 0.670865 0.255727 0.551978 11.00000 0.03564 0.02698 = 0.01238 -0.00261 0.00267 -0.00383 AFIX 13 H2AA 2 0.657989 0.187238 0.545480 11.00000 -1.20000 AFIX 0 C3A 1 0.813376 0.269566 0.575313 11.00000 0.03331 0.02326 = 0.02126 -0.00395 -0.00095 -0.00284 AFIX 13 H3AA 2 0.830424 0.337763 0.581172 11.00000 -1.20000 AFIX 0 C4A 1 0.841626 0.219023 0.633416 11.00000 0.05346 0.04300 = 0.02477 0.00024 -0.00556 0.00466 AFIX 137 H4AA 2 0.790497 0.247794 0.662593 11.00000 -1.50000 H4AB 2 0.935249 0.223791 0.645995 11.00000 -1.50000 H4AC 2 0.817200 0.153153 0.628829 11.00000 -1.50000 AFIX 0 C5A 1 0.905909 0.231609 0.532986 11.00000 0.03198 0.04224 = 0.03500 0.00192 0.00412 -0.00002 AFIX 137 H5AA 2 0.897794 0.268969 0.497368 11.00000 -1.50000 H5AB 2 0.883283 0.166570 0.523660 11.00000 -1.50000 H5AC 2 0.996287 0.234824 0.550650 11.00000 -1.50000 AFIX 0 C6A 1 0.598813 0.247154 0.452982 11.00000 0.02783 0.02012 = 0.02191 0.00128 0.00383 -0.00072 AFIX 43 H6AA 2 0.596762 0.182418 0.461692 11.00000 -1.20000 AFIX 0 C7A 1 0.551585 0.274142 0.393400 11.00000 0.01197 0.02917 = 0.01221 -0.00304 0.00132 0.00200 C8A 1 0.459970 0.211941 0.367063 11.00000 0.02736 0.02760 = 0.02026 -0.00673 0.00209 -0.00468 AFIX 43 H8AA 2 0.439519 0.156142 0.386537 11.00000 -1.20000 AFIX 0 C9A 1 0.397873 0.231536 0.311856 11.00000 0.01525 0.03956 = 0.02953 -0.02030 -0.00691 0.00069 AFIX 43 H9AA 2 0.334970 0.189359 0.294152 11.00000 -1.20000 AFIX 0 C10A 1 0.427957 0.310728 0.283956 11.00000 0.02233 0.04269 = 0.02565 -0.00853 -0.00859 0.01219 AFIX 43 H10A 2 0.382935 0.324736 0.247346 11.00000 -1.20000 AFIX 0 C11A 1 0.524572 0.372818 0.308030 11.00000 0.02040 0.03258 = 0.01288 -0.00659 -0.00663 0.00720 AFIX 43 H11A 2 0.546299 0.427037 0.287259 11.00000 -1.20000 AFIX 0 C12A 1 0.588264 0.354013 0.362756 11.00000 0.01518 0.02441 = 0.01274 -0.00032 0.00660 0.00309 C21A 1 0.720338 0.529882 0.345226 11.00000 0.01948 0.02612 = 0.01680 -0.00121 -0.00174 0.00593 C22A 1 0.682816 0.617165 0.361476 11.00000 0.03590 0.03646 = 0.02607 0.00819 0.00685 0.00240 AFIX 43 H22A 2 0.651723 0.626699 0.398554 11.00000 -1.20000 AFIX 0 C23A 1 0.690577 0.692560 0.322978 11.00000 0.04215 0.02420 = 0.04553 0.00784 0.01262 0.00797 AFIX 43 H23A 2 0.665748 0.753408 0.334095 11.00000 -1.20000 AFIX 0 C24A 1 0.734750 0.677547 0.268610 11.00000 0.04930 0.04739 = 0.03323 0.02121 0.01933 0.00867 AFIX 43 H24A 2 0.740761 0.728400 0.242625 11.00000 -1.20000 AFIX 0 C25A 1 0.769690 0.589727 0.252290 11.00000 0.05377 0.04067 = 0.03016 0.00185 0.00919 0.01105 AFIX 43 H25A 2 0.796776 0.579002 0.214590 11.00000 -1.20000 AFIX 0 C26A 1 0.765115 0.516955 0.291233 11.00000 0.03860 0.03026 = 0.02141 0.00265 0.01211 -0.00062 AFIX 43 H26A 2 0.793420 0.456701 0.280597 11.00000 -1.20000 AFIX 0 C31A 1 0.867415 0.373922 0.392373 11.00000 0.01761 0.02387 = 0.00560 0.00480 -0.00084 0.00553 C32A 1 0.979141 0.421521 0.414891 11.00000 0.02184 0.03231 = 0.02321 0.00041 -0.00245 -0.00612 AFIX 43 H32A 2 0.971378 0.483463 0.428814 11.00000 -1.20000 AFIX 0 C33A 1 1.101278 0.379615 0.417211 11.00000 0.02564 0.05333 = 0.01869 0.00401 -0.00166 -0.00244 AFIX 43 H33A 2 1.177318 0.412739 0.431977 11.00000 -1.20000 AFIX 0 C34A 1 1.110910 0.290210 0.398021 11.00000 0.02087 0.06302 = 0.03554 0.01133 0.00579 0.02035 AFIX 43 H34A 2 1.194264 0.260729 0.399972 11.00000 -1.20000 AFIX 0 C35A 1 1.002949 0.242569 0.376120 11.00000 0.03578 0.04516 = 0.02869 -0.00324 0.00142 0.00976 AFIX 43 H35A 2 1.011825 0.180149 0.363200 11.00000 -1.20000 AFIX 0 C36A 1 0.879493 0.284057 0.372370 11.00000 0.02511 0.02860 = 0.01967 -0.00246 0.00282 0.00147 AFIX 43 H36A 2 0.804711 0.250862 0.356253 11.00000 -1.20000 AFIX 0 C41A 1 0.388635 0.438844 0.610345 11.00000 0.03294 0.03627 = 0.02007 0.00359 0.00403 -0.01039 C42A 1 0.289016 0.401749 0.571881 11.00000 0.02319 0.04124 = 0.02469 -0.00489 0.00054 -0.00261 AFIX 43 H42A 2 0.310569 0.361462 0.541501 11.00000 -1.20000 AFIX 0 C43A 1 0.159238 0.423512 0.577917 11.00000 0.02490 0.05598 = 0.03485 -0.00536 -0.00268 -0.00250 AFIX 43 H43A 2 0.092102 0.400563 0.550698 11.00000 -1.20000 AFIX 0 C44A 1 0.127943 0.478135 0.623167 11.00000 0.02532 0.05262 = 0.04947 -0.00604 0.01016 -0.00110 AFIX 43 H44A 2 0.038507 0.490792 0.628074 11.00000 -1.20000 AFIX 0 C45A 1 0.223307 0.514732 0.661379 11.00000 0.03060 0.04935 = 0.03046 -0.00464 0.00829 0.00143 AFIX 43 H45A 2 0.200046 0.552942 0.692449 11.00000 -1.20000 AFIX 0 C46A 1 0.354885 0.496113 0.654879 11.00000 0.02651 0.04066 = 0.02554 -0.00816 0.00220 -0.00562 AFIX 43 H46A 2 0.421321 0.522722 0.681004 11.00000 -1.20000 AFIX 0 C51A 1 0.646381 0.441361 0.667571 11.00000 0.02886 0.03351 = 0.01802 -0.00602 0.00343 0.00268 C52A 1 0.750099 0.502477 0.672333 11.00000 0.02205 0.03793 = 0.02261 -0.00412 0.00464 -0.00514 AFIX 43 H52A 2 0.777638 0.529923 0.638023 11.00000 -1.20000 AFIX 0 C53A 1 0.816607 0.525840 0.725567 11.00000 0.02810 0.03988 = 0.04168 -0.00678 -0.00999 -0.00445 AFIX 43 H53A 2 0.887654 0.568669 0.727453 11.00000 -1.20000 AFIX 0 C54A 1 0.777196 0.485503 0.775536 11.00000 0.04156 0.05024 = 0.02454 -0.00438 -0.01018 0.01228 AFIX 43 H54A 2 0.820758 0.500737 0.812253 11.00000 -1.20000 AFIX 0 C55A 1 0.673989 0.422839 0.771778 11.00000 0.04638 0.06544 = 0.01814 0.00792 0.00280 0.00705 AFIX 43 H55A 2 0.645776 0.395661 0.806038 11.00000 -1.20000 AFIX 0 C56A 1 0.612175 0.399837 0.718503 11.00000 0.04765 0.03901 = 0.02416 0.00719 0.00269 -0.00884 AFIX 43 H56A 2 0.544366 0.354415 0.716443 11.00000 -1.20000 AFIX 0 FE1B 5 0.091302 0.481888 -0.009661 11.00000 0.01661 0.01486 = 0.01590 -0.00144 0.00248 -0.00136 BR1B 6 -0.121269 0.513184 -0.062587 11.00000 0.01885 0.02767 = 0.02024 0.00100 0.00016 0.00296 BR2B 6 0.223911 0.617238 0.021396 11.00000 0.02849 0.02348 = 0.02663 -0.00708 0.00543 -0.00882 P1B 4 -0.007357 0.443424 0.087323 11.00000 0.01701 0.01979 = 0.01528 -0.00032 0.00177 -0.00039 P2B 4 0.204710 0.461698 -0.100083 11.00000 0.01402 0.01796 = 0.01528 -0.00139 -0.00011 -0.00099 N1B 3 0.099600 0.329369 -0.011316 11.00000 0.01600 0.01911 = 0.01050 -0.00094 0.00138 -0.00105 C1B 1 -0.004783 0.314585 0.079558 11.00000 0.01608 0.02404 = 0.01750 0.00179 0.00435 -0.00513 AFIX 23 H1BA 2 0.001744 0.285755 0.118600 11.00000 -1.20000 H1BB 2 -0.088210 0.293819 0.058701 11.00000 -1.20000 AFIX 0 C2B 1 0.109300 0.280816 0.046695 11.00000 0.01939 0.02017 = 0.01629 -0.00108 0.00741 -0.00071 AFIX 13 H2BA 2 0.095987 0.212627 0.039142 11.00000 -1.20000 AFIX 0 C3B 1 0.246220 0.293015 0.076056 11.00000 0.02093 0.02186 = 0.02151 0.00104 -0.00019 -0.00041 AFIX 13 H3BA 2 0.266136 0.361228 0.079195 11.00000 -1.20000 AFIX 0 C4B 1 0.254893 0.251182 0.137178 11.00000 0.03650 0.03230 = 0.02123 -0.00033 -0.00460 0.00982 AFIX 137 H4BA 2 0.207057 0.290998 0.162581 11.00000 -1.50000 H4BB 2 0.347002 0.247166 0.152455 11.00000 -1.50000 H4BC 2 0.216171 0.188603 0.135619 11.00000 -1.50000 AFIX 0 C5B 1 0.347271 0.246683 0.040501 11.00000 0.02395 0.03656 = 0.03190 0.00662 -0.00053 0.00695 AFIX 137 H5BA 2 0.341943 0.274151 0.001565 11.00000 -1.50000 H5BB 2 0.329360 0.179607 0.037483 11.00000 -1.50000 H5BC 2 0.435321 0.256575 0.059650 11.00000 -1.50000 AFIX 0 C6B 1 0.059522 0.277766 -0.054939 11.00000 0.01286 0.02099 = 0.01661 -0.00235 -0.00272 0.00280 AFIX 43 H6BA 2 0.033918 0.216232 -0.045634 11.00000 -1.20000 AFIX 0 C7B 1 0.048069 0.300708 -0.116442 11.00000 0.01432 0.02042 = 0.01627 -0.00292 -0.00153 0.00151 C8B 1 -0.026989 0.237746 -0.151809 11.00000 0.02996 0.02596 = 0.01957 -0.00311 -0.00546 -0.00572 AFIX 43 H8BA 2 -0.065596 0.185867 -0.134211 11.00000 -1.20000 AFIX 0 C9B 1 -0.046929 0.248321 -0.211329 11.00000 0.04171 0.03280 = 0.02364 -0.00797 -0.01115 -0.00803 AFIX 43 H9BA 2 -0.100984 0.205910 -0.234080 11.00000 -1.20000 AFIX 0 C10B 1 0.013165 0.321578 -0.236945 11.00000 0.04006 0.02641 = 0.01330 -0.00241 -0.00029 0.00435 AFIX 43 H10B 2 0.002697 0.328516 -0.277933 11.00000 -1.20000 AFIX 0 C11B 1 0.088733 0.385353 -0.203761 11.00000 0.02580 0.02695 = 0.02777 0.00075 0.00559 -0.00372 AFIX 43 H11B 2 0.128727 0.435565 -0.222430 11.00000 -1.20000 AFIX 0 C12B 1 0.107103 0.377369 -0.143996 11.00000 0.01386 0.02654 = 0.01109 0.00208 -0.00943 -0.00048 C21B 1 0.228613 0.557049 -0.150264 11.00000 0.02621 0.02019 = 0.00874 -0.00425 0.00343 -0.00303 C22B 1 0.119818 0.610810 -0.170371 11.00000 0.03498 0.02724 = 0.01610 -0.00053 0.00399 -0.00397 AFIX 43 H22B 2 0.036291 0.596927 -0.157571 11.00000 -1.20000 AFIX 0 C23B 1 0.132347 0.684030 -0.208707 11.00000 0.05778 0.01757 = 0.02123 0.00254 -0.00395 -0.00098 AFIX 43 H23B 2 0.057742 0.718764 -0.223423 11.00000 -1.20000 AFIX 0 C24B 1 0.256079 0.705594 -0.225170 11.00000 0.07315 0.02891 = 0.01310 0.00612 0.00296 -0.01638 AFIX 43 H24B 2 0.265743 0.756239 -0.250957 11.00000 -1.20000 AFIX 0 C25B 1 0.363211 0.656036 -0.205279 11.00000 0.04948 0.05153 = 0.02621 0.00766 0.00597 -0.01450 AFIX 43 H25B 2 0.447145 0.673285 -0.216293 11.00000 -1.20000 AFIX 0 C26B 1 0.350825 0.579283 -0.168456 11.00000 0.03957 0.03885 = 0.01667 0.00195 0.00207 -0.00766 AFIX 43 H26B 2 0.425423 0.542744 -0.156033 11.00000 -1.20000 AFIX 0 C31B 1 0.364465 0.407456 -0.089105 11.00000 0.01839 0.02377 = 0.01903 0.00099 -0.00454 -0.00126 C32B 1 0.454005 0.444919 -0.045975 11.00000 0.02759 0.03201 = 0.02354 0.00165 0.00568 0.00334 AFIX 43 H32B 2 0.428880 0.495309 -0.022656 11.00000 -1.20000 AFIX 0 C33B 1 0.578816 0.408232 -0.037564 11.00000 0.02033 0.04578 = 0.02931 0.00753 -0.00398 -0.00251 AFIX 43 H33B 2 0.641229 0.436160 -0.010088 11.00000 -1.20000 AFIX 0 C34B 1 0.613695 0.331628 -0.068581 11.00000 0.02132 0.02660 = 0.05783 0.01545 0.00705 0.00491 AFIX 43 H34B 2 0.698602 0.305318 -0.061030 11.00000 -1.20000 AFIX 0 C35B 1 0.527325 0.293059 -0.110139 11.00000 0.02675 0.01914 = 0.05521 0.00049 0.01459 0.00153 AFIX 43 H35B 2 0.552366 0.240247 -0.131415 11.00000 -1.20000 AFIX 0 C36B 1 0.401481 0.331425 -0.121446 11.00000 0.01979 0.02824 = 0.03320 -0.00563 0.00845 -0.00595 AFIX 43 H36B 2 0.341978 0.305657 -0.150981 11.00000 -1.20000 AFIX 0 C41B 1 -0.179336 0.466286 0.098296 11.00000 0.01920 0.03150 = 0.00946 -0.00111 -0.00181 0.00045 C42B 1 -0.231303 0.551472 0.081541 11.00000 0.03440 0.02305 = 0.02616 0.00038 0.00785 -0.00648 AFIX 43 H42B 2 -0.177454 0.596451 0.064992 11.00000 -1.20000 AFIX 0 C43B 1 -0.362696 0.573041 0.088501 11.00000 0.03888 0.03512 = 0.03728 0.00084 0.01256 0.01381 AFIX 43 H43B 2 -0.397724 0.632334 0.077236 11.00000 -1.20000 AFIX 0 C44B 1 -0.440629 0.506212 0.112140 11.00000 0.02564 0.05529 = 0.04158 0.00533 0.01220 -0.00223 AFIX 43 H44B 2 -0.530034 0.519434 0.116770 11.00000 -1.20000 AFIX 0 C45B 1 -0.389504 0.422320 0.128590 11.00000 0.02666 0.03887 = 0.02957 0.01060 0.00901 -0.00647 AFIX 43 H45B 2 -0.443179 0.377426 0.145322 11.00000 -1.20000 AFIX 0 C46B 1 -0.261581 0.401224 0.121468 11.00000 0.01910 0.03440 = 0.02372 0.00752 0.00702 -0.00044 AFIX 43 H46B 2 -0.228296 0.341344 0.132477 11.00000 -1.20000 AFIX 0 C51B 1 0.077070 0.464150 0.159454 11.00000 0.01812 0.02098 = 0.01661 0.00170 0.00066 0.00252 C52B 1 0.196237 0.512022 0.164630 11.00000 0.02379 0.02808 = 0.02215 0.00054 -0.00321 0.00425 AFIX 43 H52B 2 0.231753 0.535339 0.130871 11.00000 -1.20000 AFIX 0 C53B 1 0.263263 0.525823 0.218746 11.00000 0.02523 0.03752 = 0.03176 -0.00819 -0.00983 0.00211 AFIX 43 H53B 2 0.344756 0.557893 0.222003 11.00000 -1.20000 AFIX 0 C54B 1 0.210637 0.492577 0.267912 11.00000 0.03937 0.04456 = 0.02344 -0.01189 -0.00418 0.01702 AFIX 43 H54B 2 0.256381 0.501917 0.304964 11.00000 -1.20000 AFIX 0 C55B 1 0.093853 0.446602 0.263605 11.00000 0.04283 0.05747 = 0.01276 -0.00392 -0.00010 0.01328 AFIX 43 H55B 2 0.057428 0.425306 0.297639 11.00000 -1.20000 AFIX 0 C56B 1 0.027895 0.430816 0.209390 11.00000 0.03689 0.04096 = 0.01549 -0.00242 0.00324 -0.00069 AFIX 43 H56B 2 -0.051950 0.396712 0.206588 11.00000 -1.20000 AFIX 0 HKLF 5 1 1 0 0 0 1 0 0 0 1 REM twin4 in P2(1) REM R1 = 0.0458 for 19353 Fo > 4sig(Fo) and 0.0490 for all 20691 data REM 762 parameters refined using 13 restraints END WGHT 0.0000 0.9292 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y-1/2, -z+1 HTAB C2A Br1A_$1 HTAB C32A Br2A HTAB C52A Br2A EQIV $2 -x, y-1/2, -z HTAB C2B Br1B_$2 HTAB C6B Br2B_$2 HTAB C22B Br1B HTAB C32B Br2B HTAB C52B Br2B REM Highest difference peak 0.683, deepest hole -0.540, 1-sigma level 0.101 Q1 1 -0.1211 0.5028 -0.0180 11.00000 0.05 0.58 Q2 1 0.6690 0.4398 0.4445 11.00000 0.05 0.52 Q3 1 0.1881 0.4604 -0.0336 11.00000 0.05 0.51 Q4 1 0.7408 0.6068 0.5079 11.00000 0.05 0.50 Q5 1 0.0906 0.5420 -0.0515 11.00000 0.05 0.50 Q6 1 0.1280 0.4858 -0.0670 11.00000 0.05 0.47 Q7 1 0.0681 0.5085 -0.0492 11.00000 0.05 0.46 Q8 1 0.3847 0.5193 0.4117 11.00000 0.05 0.46 Q9 1 0.0939 0.6196 0.0204 11.00000 0.05 0.45 Q10 1 0.0288 0.4572 0.0425 11.00000 0.05 0.44 Q11 1 0.4176 0.4807 0.5077 11.00000 0.05 0.44 Q12 1 0.4607 0.3629 0.5090 11.00000 0.05 0.44 Q13 1 0.4256 0.5157 0.4153 11.00000 0.05 0.43 Q14 1 0.5151 0.4440 0.5605 11.00000 0.05 0.43 Q15 1 0.2417 0.5938 -0.0268 11.00000 0.05 0.42 Q16 1 0.4450 0.3519 0.4388 11.00000 0.05 0.42 Q17 1 0.6005 0.4721 0.4678 11.00000 0.05 0.42 Q18 1 0.7762 0.5663 0.4773 11.00000 0.05 0.42 Q19 1 0.1564 0.4619 0.0276 11.00000 0.05 0.42 Q20 1 0.4243 0.5859 0.4519 11.00000 0.05 0.41 ;