data_trippnh2ui _audit_creation_date 2018-09-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelxl_version_number 2013-4 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C72 H100 I N2 U, 0.5(C4 H10 O)' _chemical_formula_sum 'C74 H105 I N2 O0.50 U' _chemical_formula_weight 1395.52 _chemical_melting_point ? 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' 'I' 'I' -0.4742 1.8119 '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' 'U' 'U' -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_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 15.2986(7) _cell_length_b 23.8567(11) _cell_length_c 18.6523(9) _cell_angle_alpha 90 _cell_angle_beta 96.0070(10) _cell_angle_gamma 90 _cell_volume 6770.2(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9957 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.74 _cell_measurement_theta_min 2.36 _shelx_estimated_absorpt_T_max 0.671 _shelx_estimated_absorpt_T_min 0.624 _exptl_absorpt_coefficient_mu 2.895 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0569 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.8674. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description Block _exptl_crystal_F_000 2848 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0388 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 82390 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.356 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13702 _reflns_number_total 16801 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.705 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 811 _refine_ls_number_reflns 16801 _refine_ls_number_restraints 81 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0268 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.4987P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0593 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 2. Restrained distances C1A-C1B \\sim C1C-C1D with sigma of 0.02 O2-C1B \\sim O2-C1C with sigma of 0.02 C1A-O2 \\sim O2-C1D with sigma of 0.04 3. Uiso/Uaniso restraints and constraints O2 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 4. Rigid body (RIGU) restrains O2, C1A, C1B, C1C, C1D with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61, C67, C67A, C69, C69A, C68 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: H68A(0.5) H68B(0.5) H68C(0.5) H68D(0.5) H68E(0.5) H68F(0.5) C67A(0.5) H67A(0.5) C70A(0.5) H70A(0.5) C71A(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C72A(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C69A(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C71(0.5) H71D(0.5) H71E(0.5) H71F(0.5) C70(0.5) H70(0.5) C72(0.5) H72D(0.5) H72E(0.5) H72F(0.5) C69(0.5) H69D(0.5) H69E(0.5) H69F(0.5) C67(0.5) H67(0.5) O2(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) 6.a Ternary CH refined with riding coordinates: C13(H13), C49(H49), C55(H55), C53(H53), C19(H19), C16(H16), C28(H28), C31(H31), C34(H34), C64(H64), C67A(H67A), C70A(H70A), C70(H70), C67(H67) 6.b Secondary CH2 refined with riding coordinates: C1B(H1BA,H1BB), C1C(H1CA,H1CB) 6.c Me refined with riding coordinates: C68(H68A,H68B,H68C), C68(H68D,H68E,H68F) 6.d Aromatic/amide H refined with riding coordinates: C45(H45), C47(H47), C39(H39), C40(H40), C41(H41), C9(H9), C11(H11), C3(H3), C4(H4), C5(H5), C24(H24), C26(H26), C60(H60), C62(H62) 6.e Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C57(H57A,H57B, H57C), C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C14(H14A, H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C33(H33A,H33B, H33C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C66(H66A, H66B,H66C), C65(H65A,H65B,H65C), C71A(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C69A(H69A,H69B,H69C), C71(H71D,H71E,H71F), C72(H72D,H72E,H72F), C69(H69D,H69E, H69F), C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,H1DC) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 I1 I 0.61782(2) 0.35946(2) 0.52218(2) 0.02600(4) Uani 1 1 d . . . . . U1 U 0.65592(2) 0.36207(2) 0.68569(2) 0.01692(3) Uani 1 1 d . . . . . N1 N 0.81013(13) 0.35595(9) 0.70550(11) 0.0160(4) Uani 1 1 d . . . . . C1 C 0.88048(15) 0.38899(10) 0.73185(12) 0.0135(5) Uani 1 1 d . . . . . C2 C 0.86277(15) 0.44398(10) 0.75448(12) 0.0150(5) Uani 1 1 d . . . . . C7 C 0.77020(16) 0.46263(9) 0.73619(12) 0.0159(5) Uani 1 1 d . . . . . C8 C 0.70679(16) 0.45999(9) 0.78564(12) 0.0166(5) Uani 1 1 d . . . . . C13 C 0.73448(18) 0.44818(11) 0.86477(13) 0.0221(5) Uani 1 1 d . . . . . H13 H 0.7847 0.4225 0.8681 0.026 Uiso 1 1 calc R . . . . C15 C 0.66210(19) 0.42165(12) 0.90408(14) 0.0319(7) Uani 1 1 d . . . . . H15A H 0.6368 0.3906 0.8764 0.048 Uiso 1 1 calc GR . . . . H15B H 0.6174 0.4490 0.9100 0.048 Uiso 1 1 calc GR . . . . H15C H 0.6866 0.4086 0.9506 0.048 Uiso 1 1 calc GR . . . . C51 C 0.76788(16) 0.29669(11) 0.88948(14) 0.0238(6) Uani 1 1 d . . . . . H51A H 0.8133 0.2692 0.8872 0.036 Uiso 1 1 calc GR . . . . H51B H 0.7695 0.3108 0.9378 0.036 Uiso 1 1 calc GR . . . . H51C H 0.7770 0.3270 0.8572 0.036 Uiso 1 1 calc GR . . . . C49 C 0.67819(16) 0.26968(10) 0.86748(13) 0.0203(5) Uani 1 1 d . . . . . H49 H 0.6328 0.2953 0.8812 0.024 Uiso 1 1 calc R . . . . C50 C 0.67103(19) 0.21498(12) 0.90967(15) 0.0329(7) Uani 1 1 d . . . . . H50A H 0.6793 0.2227 0.9604 0.049 Uiso 1 1 calc GR . . . . H50B H 0.7153 0.1892 0.8975 0.049 Uiso 1 1 calc GR . . . . H50C H 0.6140 0.1988 0.8975 0.049 Uiso 1 1 calc GR . . . . C44 C 0.66013(15) 0.25852(9) 0.78694(13) 0.0160(5) Uani 1 1 d . . . . . C45 C 0.72923(15) 0.24427(9) 0.74667(13) 0.0167(5) Uani 1 1 d . . . . . H45 H 0.7865 0.2449 0.7691 0.020 Uiso 1 1 calc R . . . . C46 C 0.71503(16) 0.22917(10) 0.67404(14) 0.0186(5) Uani 1 1 d . . . . . C47 C 0.62876(16) 0.22814(10) 0.64167(14) 0.0203(5) Uani 1 1 d . . . . . H47 H 0.6184 0.2189 0.5931 0.024 Uiso 1 1 calc R . . . . C48 C 0.55733(16) 0.24056(10) 0.67988(13) 0.0188(5) Uani 1 1 d . . . . . C43 C 0.57352(15) 0.25752(9) 0.75286(13) 0.0163(5) Uani 1 1 d . . . . . C38 C 0.49636(15) 0.27683(10) 0.78953(13) 0.0186(5) Uani 1 1 d . . . . . C39 C 0.44954(17) 0.24231(12) 0.83161(14) 0.0265(6) Uani 1 1 d . . . . . H39 H 0.4705 0.2066 0.8439 0.032 Uiso 1 1 calc R . . . . C40 C 0.37162(18) 0.26071(13) 0.85541(16) 0.0335(7) Uani 1 1 d . . . . . H40 H 0.3414 0.2382 0.8852 0.040 Uiso 1 1 calc R . . . . C41 C 0.33934(17) 0.31306(13) 0.83421(15) 0.0332(7) Uani 1 1 d . . . . . H41 H 0.2863 0.3249 0.8493 0.040 Uiso 1 1 calc R . . . . C42 C 0.38340(16) 0.34853(11) 0.79115(14) 0.0213(5) Uani 1 1 d . . . . . C37 C 0.46593(15) 0.33143(10) 0.77078(13) 0.0172(5) Uani 1 1 d . . . . . N2 N 0.51746(13) 0.36456(9) 0.73140(11) 0.0164(4) Uani 1 1 d . . . . . C55 C 0.46442(16) 0.22907(11) 0.64596(15) 0.0243(6) Uani 1 1 d . . . . . H55 H 0.4244 0.2521 0.6713 0.029 Uiso 1 1 calc R . . . . C57 C 0.44764(18) 0.24268(13) 0.56586(15) 0.0323(7) Uani 1 1 d . . . . . H57A H 0.4828 0.2186 0.5392 0.048 Uiso 1 1 calc GR . . . . H57B H 0.4629 0.2811 0.5580 0.048 Uiso 1 1 calc GR . . . . H57C H 0.3866 0.2369 0.5498 0.048 Uiso 1 1 calc GR . . . . C56 C 0.44290(19) 0.16741(12) 0.65955(17) 0.0363(7) Uani 1 1 d . . . . . H56A H 0.4481 0.1604 0.7105 0.055 Uiso 1 1 calc GR . . . . H56B H 0.4832 0.1438 0.6374 0.055 Uiso 1 1 calc GR . . . . H56C H 0.3839 0.1595 0.6393 0.055 Uiso 1 1 calc GR . . . . C53 C 0.79208(16) 0.20958(11) 0.63490(14) 0.0228(6) Uani 1 1 d . . . . . H53 H 0.8410 0.2356 0.6469 0.027 Uiso 1 1 calc R . . . . C54 C 0.77205(18) 0.20858(13) 0.55293(15) 0.0323(7) Uani 1 1 d . . . . . H54A H 0.7475 0.2440 0.5367 0.048 Uiso 1 1 calc GR . . . . H54B H 0.7307 0.1792 0.5393 0.048 Uiso 1 1 calc GR . . . . H54C H 0.8253 0.2020 0.5313 0.048 Uiso 1 1 calc GR . . . . C52 C 0.82091(19) 0.15164(12) 0.66338(17) 0.0352(7) Uani 1 1 d . . . . . H52A H 0.7728 0.1258 0.6548 0.053 Uiso 1 1 calc GR . . . . H52B H 0.8386 0.1539 0.7142 0.053 Uiso 1 1 calc GR . . . . H52C H 0.8694 0.1388 0.6390 0.053 Uiso 1 1 calc GR . . . . C14 C 0.7641(2) 0.50323(12) 0.90263(14) 0.0349(7) Uani 1 1 d . . . . . H14A H 0.7153 0.5286 0.9010 0.052 Uiso 1 1 calc GR . . . . H14B H 0.8103 0.5198 0.8786 0.052 Uiso 1 1 calc GR . . . . H14C H 0.7853 0.4957 0.9519 0.052 Uiso 1 1 calc GR . . . . C9 C 0.61928(17) 0.47320(10) 0.76230(13) 0.0190(5) Uani 1 1 d . . . . . H9 H 0.5779 0.4717 0.7954 0.023 Uiso 1 1 calc R . . . . C10 C 0.59177(16) 0.48851(9) 0.69112(13) 0.0179(5) Uani 1 1 d . . . . . C11 C 0.65572(16) 0.49123(10) 0.64315(13) 0.0186(5) Uani 1 1 d . . . . . H11 H 0.6387 0.5005 0.5953 0.022 Uiso 1 1 calc R . . . . C12 C 0.74424(16) 0.48052(10) 0.66429(12) 0.0169(5) Uani 1 1 d . . . . . C19 C 0.81375(17) 0.49425(11) 0.61446(13) 0.0223(5) Uani 1 1 d . . . . . H19 H 0.8653 0.4708 0.6286 0.027 Uiso 1 1 calc R . . . . C20 C 0.8410(2) 0.55574(12) 0.62701(16) 0.0364(7) Uani 1 1 d . . . . . H20A H 0.8609 0.5613 0.6770 0.055 Uiso 1 1 calc GR . . . . H20B H 0.7915 0.5796 0.6136 0.055 Uiso 1 1 calc GR . . . . H20C H 0.8875 0.5647 0.5982 0.055 Uiso 1 1 calc GR . . . . C21 C 0.78647(18) 0.48456(12) 0.53454(13) 0.0285(6) Uani 1 1 d . . . . . H21A H 0.7389 0.5093 0.5185 0.043 Uiso 1 1 calc GR . . . . H21B H 0.7678 0.4464 0.5270 0.043 Uiso 1 1 calc GR . . . . H21C H 0.8355 0.4919 0.5077 0.043 Uiso 1 1 calc GR . . . . C16 C 0.49778(17) 0.50725(10) 0.67120(13) 0.0209(5) Uani 1 1 d . . . . . H16 H 0.4599 0.4857 0.7003 0.025 Uiso 1 1 calc R . . . . C17 C 0.4908(2) 0.56910(12) 0.6913(2) 0.0482(9) Uani 1 1 d . . . . . H17A H 0.5306 0.5907 0.6658 0.072 Uiso 1 1 calc GR . . . . H17B H 0.5057 0.5735 0.7422 0.072 Uiso 1 1 calc GR . . . . H17C H 0.4318 0.5819 0.6783 0.072 Uiso 1 1 calc GR . . . . C18 C 0.46502(18) 0.49869(13) 0.59266(15) 0.0327(7) Uani 1 1 d . . . . . H18A H 0.4747 0.4605 0.5794 0.049 Uiso 1 1 calc GR . . . . H18B H 0.4962 0.5232 0.5635 0.049 Uiso 1 1 calc GR . . . . H18C H 0.4033 0.5069 0.5852 0.049 Uiso 1 1 calc GR . . . . C3 C 0.93070(17) 0.47852(10) 0.78361(13) 0.0208(5) Uani 1 1 d . . . . . H3 H 0.9181 0.5143 0.7994 0.025 Uiso 1 1 calc R . . . . C4 C 1.01714(17) 0.45998(11) 0.78925(13) 0.0232(6) Uani 1 1 d . . . . . H4 H 1.0621 0.4825 0.8107 0.028 Uiso 1 1 calc R . . . . C5 C 1.03609(16) 0.40749(11) 0.76255(13) 0.0210(5) Uani 1 1 d . . . . . H5 H 1.0943 0.3960 0.7640 0.025 Uiso 1 1 calc R . . . . C6 C 0.96942(15) 0.37182(10) 0.73370(12) 0.0160(5) Uani 1 1 d . . . . . C22 C 0.99144(14) 0.31667(10) 0.70038(12) 0.0163(5) Uani 1 1 d . . . . . C23 C 0.98821(15) 0.31279(11) 0.62434(13) 0.0191(5) Uani 1 1 d . . . . . C28 C 0.95862(17) 0.36216(11) 0.57562(13) 0.0225(5) Uani 1 1 d . . . . . H28 H 0.9226 0.3866 0.6029 0.027 Uiso 1 1 calc R . . . . C30 C 0.9021(2) 0.34467(13) 0.50707(15) 0.0349(7) Uani 1 1 d . . . . . H30A H 0.8533 0.3227 0.5195 0.052 Uiso 1 1 calc GR . . . . H30B H 0.9368 0.3228 0.4774 0.052 Uiso 1 1 calc GR . . . . H30C H 0.8807 0.3775 0.4811 0.052 Uiso 1 1 calc GR . . . . C29 C 1.0367(2) 0.39648(13) 0.55669(17) 0.0392(8) Uani 1 1 d . . . . . H29A H 1.0730 0.3739 0.5292 0.059 Uiso 1 1 calc GR . . . . H29B H 1.0704 0.4087 0.6002 0.059 Uiso 1 1 calc GR . . . . H29C H 1.0161 0.4285 0.5287 0.059 Uiso 1 1 calc GR . . . . C24 C 1.01324(16) 0.26281(11) 0.59388(13) 0.0219(5) Uani 1 1 d . . . . . H24 H 1.0116 0.2603 0.5440 0.026 Uiso 1 1 calc R . . . . C25 C 1.04053(16) 0.21652(11) 0.63543(14) 0.0225(6) Uani 1 1 d . . . . . C26 C 1.04051(16) 0.22094(11) 0.70994(14) 0.0214(5) Uani 1 1 d . . . . . H26 H 1.0577 0.1901 0.7385 0.026 Uiso 1 1 calc R . . . . C31 C 1.07123(17) 0.16241(11) 0.60265(14) 0.0240(6) Uani 1 1 d . . . . . H31 H 1.0593 0.1317 0.6351 0.029 Uiso 1 1 calc R . . . . C33 C 1.0233(2) 0.14910(15) 0.52824(18) 0.0482(10) Uani 1 1 d . . . . . H33A H 1.0393 0.1762 0.4939 0.072 Uiso 1 1 calc GR . . . . H33B H 0.9609 0.1505 0.5307 0.072 Uiso 1 1 calc GR . . . . H33C H 1.0396 0.1123 0.5136 0.072 Uiso 1 1 calc GR . . . . C32 C 1.17005(17) 0.16396(11) 0.59832(16) 0.0273(6) Uani 1 1 d . . . . . H32A H 1.1995 0.1735 0.6447 0.041 Uiso 1 1 calc GR . . . . H32B H 1.1833 0.1915 0.5635 0.041 Uiso 1 1 calc GR . . . . H32C H 1.1896 0.1278 0.5840 0.041 Uiso 1 1 calc GR . . . . C27 C 1.01564(15) 0.26990(10) 0.74304(13) 0.0180(5) Uani 1 1 d . . . . . C34 C 1.01465(16) 0.27178(11) 0.82481(13) 0.0200(5) Uani 1 1 d . . . . . H34 H 0.9758 0.3025 0.8361 0.024 Uiso 1 1 calc R . . . . C35 C 1.10626(18) 0.28398(13) 0.86256(15) 0.0312(6) Uani 1 1 d . . . . . H35A H 1.1257 0.3200 0.8475 0.047 Uiso 1 1 calc GR . . . . H35B H 1.1465 0.2556 0.8500 0.047 Uiso 1 1 calc GR . . . . H35C H 1.1041 0.2841 0.9138 0.047 Uiso 1 1 calc GR . . . . C36 C 0.97969(17) 0.21785(11) 0.85540(14) 0.0239(6) Uani 1 1 d . . . . . H36A H 1.0221 0.1884 0.8530 0.036 Uiso 1 1 calc GR . . . . H36B H 0.9257 0.2074 0.8277 0.036 Uiso 1 1 calc GR . . . . H36C H 0.9693 0.2238 0.9047 0.036 Uiso 1 1 calc GR . . . . C58 C 0.34077(16) 0.40232(11) 0.76389(14) 0.0222(6) Uani 1 1 d . . . . . C68 C 0.11219(18) 0.54474(12) 0.65462(15) 0.0304(6) Uani 1 1 d . U . . . H68A H 0.1013 0.5052 0.6502 0.046 Uiso 0.5 1 calc R . P A 1 H68B H 0.1204 0.5600 0.6082 0.046 Uiso 0.5 1 calc R . P A 1 H68C H 0.0629 0.5627 0.6729 0.046 Uiso 0.5 1 calc R . P A 1 H68D H 0.0999 0.5054 0.6496 0.046 Uiso 0.5 1 calc R . P B 2 H68E H 0.0930 0.5635 0.6102 0.046 Uiso 0.5 1 calc R . P B 2 H68F H 0.0817 0.5599 0.6927 0.046 Uiso 0.5 1 calc R . P B 2 C63 C 0.33487(18) 0.44808(13) 0.80984(15) 0.0314(7) Uani 1 1 d . . . . . C64 C 0.30815(18) 0.35705(11) 0.64025(16) 0.0290(6) Uani 1 1 d . . . . . H64 H 0.3661 0.3399 0.6516 0.035 Uiso 1 1 calc R . . . . C66 C 0.3004(2) 0.37344(12) 0.56079(16) 0.0360(7) Uani 1 1 d . . . . . H66A H 0.3419 0.4026 0.5537 0.054 Uiso 1 1 calc GR . . . . H66B H 0.2419 0.3867 0.5463 0.054 Uiso 1 1 calc GR . . . . H66C H 0.3125 0.3414 0.5323 0.054 Uiso 1 1 calc GR . . . . C60 C 0.25936(18) 0.45527(11) 0.66928(16) 0.0324(7) Uani 1 1 d . . . . . H60 H 0.2346 0.4580 0.6217 0.039 Uiso 1 1 calc R . . . . C59 C 0.30289(16) 0.40624(11) 0.69156(14) 0.0237(6) Uani 1 1 d . . . . . C65 C 0.2398(2) 0.31233(13) 0.65277(19) 0.0445(9) Uani 1 1 d . . . . . H65A H 0.2454 0.2814 0.6206 0.067 Uiso 1 1 calc GR . . . . H65B H 0.1820 0.3281 0.6439 0.067 Uiso 1 1 calc GR . . . . H65C H 0.2492 0.2994 0.7017 0.067 Uiso 1 1 calc GR . . . . C62 C 0.28965(18) 0.49608(12) 0.78488(16) 0.0327(7) Uani 1 1 d . . . . . H62 H 0.2853 0.5260 0.8163 0.039 Uiso 1 1 calc R . . . . C61 C 0.25119(19) 0.50041(12) 0.71493(18) 0.0375(8) Uani 1 1 d . U . . . C67A C 0.1898(5) 0.5542(3) 0.7032(4) 0.0330(14) Uani 0.5 1 d . U P C 1 H67A H 0.1607 0.5486 0.7471 0.040 Uiso 0.5 1 calc R . P C 1 C70A C 0.3952(4) 0.4553(3) 0.8871(3) 0.0195(13) Uani 0.5 1 d . . P D 1 H70A H 0.4396 0.4255 0.8898 0.023 Uiso 0.5 1 calc R . P D 1 C71A C 0.4446(4) 0.5110(3) 0.8996(3) 0.0260(13) Uani 0.5 1 d . . P D 1 H71A H 0.4037 0.5401 0.9085 0.039 Uiso 0.5 1 calc GR . P D 1 H71B H 0.4729 0.5203 0.8576 0.039 Uiso 0.5 1 calc GR . P D 1 H71C H 0.4880 0.5075 0.9404 0.039 Uiso 0.5 1 calc GR . P D 1 C72A C 0.3364(4) 0.4442(3) 0.9472(3) 0.0345(14) Uani 0.5 1 d . . P D 1 H72A H 0.3109 0.4075 0.9412 0.052 Uiso 0.5 1 calc GR . P D 1 H72B H 0.2904 0.4718 0.9450 0.052 Uiso 0.5 1 calc GR . P D 1 H72C H 0.3709 0.4464 0.9932 0.052 Uiso 0.5 1 calc GR . P D 1 C69A C 0.2294(5) 0.6042(3) 0.7257(4) 0.0355(16) Uani 0.5 1 d . U P C 1 H69A H 0.2133 0.6137 0.7726 0.053 Uiso 0.5 1 calc GR . P C 1 H69B H 0.2103 0.6334 0.6922 0.053 Uiso 0.5 1 calc GR . P C 1 H69C H 0.2921 0.6003 0.7279 0.053 Uiso 0.5 1 calc GR . P C 1 C71 C 0.4091(5) 0.4898(3) 0.9164(4) 0.0310(14) Uani 0.5 1 d . . P D 2 H71D H 0.3688 0.5204 0.9189 0.046 Uiso 0.5 1 calc GR . P D 2 H71E H 0.4524 0.4995 0.8848 0.046 Uiso 0.5 1 calc GR . P D 2 H71F H 0.4377 0.4821 0.9637 0.046 Uiso 0.5 1 calc GR . P D 2 C70 C 0.3589(4) 0.4377(3) 0.8874(3) 0.0236(14) Uani 0.5 1 d . . P D 2 H70 H 0.3985 0.4054 0.8928 0.028 Uiso 0.5 1 calc R . P D 2 C72 C 0.2804(5) 0.4267(3) 0.9298(3) 0.0365(15) Uani 0.5 1 d . . P D 2 H72D H 0.2510 0.3931 0.9122 0.055 Uiso 0.5 1 calc GR . P D 2 H72E H 0.2404 0.4577 0.9238 0.055 Uiso 0.5 1 calc GR . P D 2 H72F H 0.3006 0.4223 0.9800 0.055 Uiso 0.5 1 calc GR . P D 2 C69 C 0.2443(5) 0.6011(3) 0.6820(5) 0.0470(19) Uani 0.5 1 d . U P C 2 H69D H 0.1964 0.6273 0.6748 0.070 Uiso 0.5 1 calc GR . P C 2 H69E H 0.2856 0.6085 0.6478 0.070 Uiso 0.5 1 calc GR . P C 2 H69F H 0.2729 0.6051 0.7300 0.070 Uiso 0.5 1 calc GR . P C 2 C67 C 0.2164(3) 0.5539(2) 0.6736(3) 0.0158(11) Uani 0.5 1 d . U P C 2 H67 H 0.2359 0.5458 0.6263 0.019 Uiso 0.5 1 calc R . P C 2 O2 O 0.9680(3) 0.4957(2) 0.9935(3) 0.0469(12) Uani 0.5 1 d D U P E -1 C1A C 0.9679(5) 0.3993(3) 0.9629(4) 0.0430(15) Uani 0.5 1 d D U P E -1 H1AA H 0.9181 0.3959 0.9899 0.065 Uiso 0.5 1 calc GR . P E -1 H1AB H 1.0020 0.3654 0.9678 0.065 Uiso 0.5 1 calc GR . P E -1 H1AC H 0.9481 0.4054 0.9130 0.065 Uiso 0.5 1 calc GR . P E -1 C1B C 1.0229(6) 0.4472(4) 0.9909(6) 0.046(2) Uani 0.5 1 d D U P E -1 H1BA H 1.0508 0.4387 1.0388 0.056 Uiso 0.5 1 calc R . P E -1 H1BB H 1.0686 0.4543 0.9597 0.056 Uiso 0.5 1 calc R . P E -1 C1C C 1.0148(6) 0.5466(4) 1.0119(6) 0.046(2) Uani 0.5 1 d D U P E -1 H1CA H 1.0527 0.5556 0.9750 0.055 Uiso 0.5 1 calc R . P E -1 H1CB H 1.0512 0.5419 1.0573 0.055 Uiso 0.5 1 calc R . P E -1 C1D C 0.9494(5) 0.5937(3) 1.0183(4) 0.0510(18) Uani 0.5 1 d D U P E -1 H1DA H 0.9092 0.5833 1.0522 0.077 Uiso 0.5 1 calc GR . P E -1 H1DB H 0.9174 0.6005 0.9721 0.077 Uiso 0.5 1 calc GR . P E -1 H1DC H 0.9803 0.6271 1.0347 0.077 Uiso 0.5 1 calc GR . P E -1 H2 H 0.4941(17) 0.3960(11) 0.7237(14) 0.018(7) Uiso 1 1 d . . . . . H1 H 0.8277(18) 0.3267(12) 0.6946(15) 0.022(8) Uiso 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 I1 0.03717(10) 0.02478(9) 0.01564(8) -0.00289(7) 0.00085(7) -0.00640(8) U1 0.01278(4) 0.02438(5) 0.01415(5) 0.00058(4) 0.00393(3) 0.00046(4) N1 0.0159(10) 0.0134(10) 0.0193(11) -0.0045(9) 0.0041(8) -0.0016(8) C1 0.0158(11) 0.0171(12) 0.0082(10) -0.0010(9) 0.0037(9) -0.0050(9) C2 0.0205(12) 0.0146(11) 0.0107(11) 0.0009(9) 0.0051(9) -0.0032(9) C7 0.0242(13) 0.0085(11) 0.0150(11) -0.0018(9) 0.0027(9) -0.0028(9) C8 0.0279(13) 0.0092(11) 0.0134(11) -0.0019(9) 0.0055(10) 0.0022(10) C13 0.0308(14) 0.0215(13) 0.0145(12) 0.0033(10) 0.0051(10) 0.0114(11) C15 0.0416(17) 0.0355(16) 0.0213(14) 0.0104(12) 0.0165(12) 0.0186(14) C51 0.0206(13) 0.0294(15) 0.0209(13) -0.0021(11) -0.0008(10) 0.0062(11) C49 0.0206(13) 0.0202(13) 0.0206(13) 0.0046(10) 0.0046(10) 0.0046(10) C50 0.0347(16) 0.0329(16) 0.0306(16) 0.0141(13) 0.0000(13) 0.0026(13) C44 0.0158(12) 0.0100(11) 0.0222(13) 0.0042(9) 0.0027(10) 0.0009(9) C45 0.0134(11) 0.0118(11) 0.0244(13) -0.0018(10) -0.0002(10) -0.0001(9) C46 0.0152(12) 0.0127(11) 0.0285(14) -0.0019(10) 0.0042(10) 0.0004(9) C47 0.0188(13) 0.0175(12) 0.0242(13) -0.0036(10) 0.0004(10) 0.0000(10) C48 0.0160(12) 0.0160(12) 0.0243(13) 0.0041(10) 0.0016(10) -0.0013(10) C43 0.0154(12) 0.0111(11) 0.0230(13) 0.0055(9) 0.0050(10) 0.0011(9) C38 0.0125(11) 0.0230(13) 0.0202(12) 0.0070(10) 0.0015(9) 0.0032(10) C39 0.0206(13) 0.0297(15) 0.0298(15) 0.0175(12) 0.0055(11) 0.0050(11) C40 0.0255(15) 0.0425(18) 0.0347(16) 0.0250(14) 0.0143(13) 0.0068(13) C41 0.0201(14) 0.0465(18) 0.0358(16) 0.0209(14) 0.0157(12) 0.0138(13) C42 0.0150(12) 0.0274(14) 0.0223(13) 0.0093(10) 0.0061(10) 0.0081(10) C37 0.0152(12) 0.0209(13) 0.0159(12) 0.0052(10) 0.0037(9) 0.0033(10) N2 0.0171(10) 0.0131(10) 0.0193(10) 0.0042(9) 0.0039(8) 0.0035(9) C55 0.0140(12) 0.0266(14) 0.0318(15) 0.0024(12) 0.0008(11) -0.0006(10) C57 0.0205(14) 0.0370(17) 0.0374(17) 0.0000(13) -0.0060(12) -0.0046(12) C56 0.0257(15) 0.0351(17) 0.0459(19) 0.0051(14) -0.0072(13) -0.0123(13) C53 0.0160(12) 0.0227(13) 0.0297(14) -0.0106(11) 0.0021(10) 0.0000(10) C54 0.0238(14) 0.0387(17) 0.0357(16) -0.0115(13) 0.0095(12) 0.0040(12) C52 0.0270(15) 0.0312(16) 0.0473(19) -0.0123(14) 0.0026(13) 0.0111(12) C14 0.0492(19) 0.0376(17) 0.0171(14) -0.0073(12) 0.0003(13) 0.0128(14) C9 0.0279(14) 0.0121(11) 0.0185(12) 0.0001(9) 0.0095(10) 0.0023(10) C10 0.0237(13) 0.0104(11) 0.0201(12) 0.0003(9) 0.0047(10) 0.0000(10) C11 0.0275(14) 0.0135(12) 0.0146(12) 0.0027(9) 0.0013(10) -0.0014(10) C12 0.0251(13) 0.0121(11) 0.0139(11) -0.0021(9) 0.0038(10) -0.0033(10) C19 0.0268(14) 0.0226(13) 0.0181(13) 0.0037(10) 0.0058(10) -0.0058(11) C20 0.0485(19) 0.0329(16) 0.0287(16) 0.0043(13) 0.0089(14) -0.0203(14) C21 0.0309(15) 0.0366(16) 0.0191(13) 0.0042(12) 0.0079(11) -0.0066(12) C16 0.0250(13) 0.0167(12) 0.0216(13) 0.0026(10) 0.0053(10) 0.0041(10) C17 0.049(2) 0.0270(17) 0.064(2) -0.0119(16) -0.0177(17) 0.0188(15) C18 0.0222(14) 0.0459(18) 0.0289(15) -0.0014(13) -0.0032(12) 0.0017(13) C3 0.0323(14) 0.0155(12) 0.0149(12) -0.0011(10) 0.0034(10) -0.0085(11) C4 0.0263(14) 0.0248(14) 0.0179(13) -0.0019(11) -0.0008(10) -0.0134(11) C5 0.0177(12) 0.0287(14) 0.0169(12) 0.0013(10) 0.0027(10) -0.0058(10) C6 0.0173(12) 0.0189(12) 0.0123(11) 0.0006(9) 0.0034(9) -0.0039(9) C22 0.0091(11) 0.0232(13) 0.0173(12) -0.0045(10) 0.0051(9) -0.0024(9) C23 0.0127(11) 0.0281(14) 0.0172(12) -0.0015(10) 0.0043(9) -0.0027(10) C28 0.0238(13) 0.0288(14) 0.0157(12) -0.0035(11) 0.0054(10) 0.0012(11) C30 0.0377(17) 0.0415(17) 0.0238(15) 0.0038(13) -0.0052(13) -0.0033(14) C29 0.0361(17) 0.0365(18) 0.0438(19) 0.0118(14) -0.0008(14) -0.0099(14) C24 0.0172(12) 0.0331(15) 0.0161(12) -0.0067(11) 0.0057(10) -0.0023(11) C25 0.0130(12) 0.0277(14) 0.0281(14) -0.0115(11) 0.0077(10) -0.0009(10) C26 0.0151(12) 0.0262(14) 0.0233(13) -0.0045(11) 0.0037(10) 0.0025(10) C31 0.0200(13) 0.0268(14) 0.0262(14) -0.0088(11) 0.0076(11) 0.0019(11) C33 0.0317(17) 0.060(2) 0.051(2) -0.0378(17) -0.0067(15) 0.0199(15) C32 0.0234(14) 0.0217(14) 0.0377(16) -0.0037(12) 0.0081(12) 0.0063(11) C27 0.0118(11) 0.0252(13) 0.0171(12) -0.0041(10) 0.0025(9) 0.0003(10) C34 0.0192(12) 0.0234(13) 0.0171(12) -0.0031(10) 0.0003(10) 0.0046(10) C35 0.0263(15) 0.0375(17) 0.0279(15) -0.0035(13) -0.0059(12) 0.0002(13) C36 0.0256(14) 0.0262(14) 0.0198(13) 0.0002(11) 0.0026(11) 0.0059(11) C58 0.0146(12) 0.0284(14) 0.0248(13) 0.0115(11) 0.0083(10) 0.0098(10) C68 0.0275(14) 0.0307(15) 0.0336(16) 0.0139(12) 0.0058(12) 0.0101(12) C63 0.0310(15) 0.0415(17) 0.0231(14) 0.0100(13) 0.0100(12) 0.0228(13) C64 0.0223(13) 0.0218(14) 0.0395(16) 0.0036(12) -0.0132(12) -0.0025(11) C66 0.0392(17) 0.0291(16) 0.0357(17) -0.0001(13) -0.0151(14) -0.0039(13) C60 0.0296(15) 0.0210(14) 0.0418(17) 0.0086(12) -0.0184(13) -0.0052(12) C59 0.0143(12) 0.0239(14) 0.0318(15) 0.0087(11) -0.0026(10) -0.0030(10) C65 0.0324(17) 0.0302(17) 0.066(2) 0.0139(16) -0.0202(16) -0.0124(14) C62 0.0265(15) 0.0304(16) 0.0405(17) 0.0001(13) 0.0001(13) 0.0119(12) C61 0.0295(16) 0.0218(14) 0.056(2) 0.0082(13) -0.0207(14) 0.0024(12) C67A 0.035(3) 0.023(3) 0.037(4) 0.006(3) -0.009(3) 0.012(2) C70A 0.022(3) 0.019(4) 0.017(3) -0.002(3) 0.001(3) 0.002(2) C71A 0.035(4) 0.019(3) 0.023(3) -0.005(2) -0.002(3) 0.002(3) C72A 0.042(4) 0.033(3) 0.030(3) -0.007(3) 0.009(3) 0.001(3) C69A 0.041(4) 0.028(3) 0.034(4) -0.009(3) -0.010(3) 0.023(2) C71 0.036(4) 0.023(4) 0.030(4) -0.005(3) -0.011(3) 0.011(3) C70 0.032(4) 0.020(3) 0.018(3) -0.005(3) 0.000(3) 0.005(3) C72 0.061(5) 0.033(4) 0.017(3) -0.010(2) 0.010(3) 0.003(3) C69 0.027(3) 0.033(3) 0.079(6) 0.019(3) -0.002(4) 0.010(2) C67 0.015(2) 0.022(2) 0.012(3) -0.001(2) 0.0093(19) 0.0065(19) O2 0.036(3) 0.037(2) 0.066(3) -0.008(2) 0.000(3) -0.002(2) C1A 0.049(4) 0.042(3) 0.038(4) 0.012(3) 0.002(3) 0.000(3) C1B 0.046(5) 0.054(4) 0.039(4) 0.000(3) 0.002(4) -0.001(4) C1C 0.048(5) 0.051(4) 0.037(4) 0.010(3) -0.003(4) -0.005(4) C1D 0.061(5) 0.042(4) 0.049(4) 0.003(3) 0.002(4) -0.005(3) _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 I1 U1 3.0452(2) . ? U1 N1 2.354(2) . ? U1 C7 3.058(2) . ? U1 C8 3.039(2) . ? U1 N2 2.365(2) . ? N1 C1 1.382(3) . ? N1 H1 0.78(3) . ? C1 C2 1.413(3) . ? C1 C6 1.418(3) . ? C2 C7 1.490(3) . ? C2 C3 1.391(3) . ? C7 C8 1.408(3) . ? C7 C12 1.424(3) . ? C8 C13 1.519(3) . ? C8 C9 1.400(3) . ? C13 H13 0.9800 . ? C13 C15 1.528(4) . ? C13 C14 1.537(4) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C51 C49 1.533(3) . ? C49 H49 0.9800 . ? C49 C50 1.534(3) . ? C49 C44 1.522(3) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C44 C45 1.401(3) . ? C44 C43 1.408(3) . ? C45 H45 0.9300 . ? C45 C46 1.397(3) . ? C46 C47 1.393(3) . ? C46 C53 1.524(3) . ? C47 H47 0.9300 . ? C47 C48 1.397(3) . ? C48 C43 1.417(3) . ? C48 C55 1.519(3) . ? C43 C38 1.498(3) . ? C38 C39 1.388(3) . ? C38 C37 1.415(3) . ? C39 H39 0.9300 . ? C39 C40 1.386(4) . ? C40 H40 0.9300 . ? C40 C41 1.385(4) . ? C41 H41 0.9300 . ? C41 C42 1.389(4) . ? C42 C37 1.416(3) . ? C42 C58 1.504(3) . ? C37 N2 1.381(3) . ? N2 H2 0.84(3) . ? C55 H55 0.9800 . ? C55 C57 1.524(4) . ? C55 C56 1.534(4) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C53 H53 0.9800 . ? C53 C54 1.528(4) . ? C53 C52 1.529(4) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C9 H9 0.9300 . ? C9 C10 1.399(3) . ? C10 C11 1.395(3) . ? C10 C16 1.514(3) . ? C11 H11 0.9300 . ? C11 C12 1.394(3) . ? C12 C19 1.519(3) . ? C19 H19 0.9800 . ? C19 C20 1.536(4) . ? C19 C21 1.523(3) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C16 H16 0.9800 . ? C16 C17 1.529(4) . ? C16 C18 1.512(4) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C3 H3 0.9300 . ? C3 C4 1.388(4) . ? C4 H4 0.9300 . ? C4 C5 1.389(4) . ? C5 H5 0.9300 . ? C5 C6 1.393(3) . ? C6 C22 1.508(3) . ? C22 C23 1.417(3) . ? C22 C27 1.398(3) . ? C23 C28 1.527(4) . ? C23 C24 1.391(3) . ? C28 H28 0.9800 . ? C28 C30 1.525(4) . ? C28 C29 1.520(4) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C24 H24 0.9300 . ? C24 C25 1.388(4) . ? C25 C26 1.394(3) . ? C25 C31 1.523(3) . ? C26 H26 0.9300 . ? C26 C27 1.393(3) . ? C31 H31 0.9800 . ? C31 C33 1.534(4) . ? C31 C32 1.523(4) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C27 C34 1.528(3) . ? C34 H34 0.9800 . ? C34 C35 1.529(3) . ? C34 C36 1.527(4) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C58 C63 1.397(4) . ? C58 C59 1.415(4) . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C68 H68D 0.9600 . ? C68 H68E 0.9600 . ? C68 H68F 0.9600 . ? C68 C67A 1.434(7) . ? C68 C67 1.611(6) . ? C63 C62 1.392(4) . ? C63 C70A 1.637(7) . ? C63 C70 1.476(7) . ? C64 H64 0.9800 . ? C64 C66 1.526(4) . ? C64 C59 1.522(4) . ? C64 C65 1.529(4) . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C60 H60 0.9300 . ? C60 C59 1.388(4) . ? C60 C61 1.387(4) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C62 H62 0.9300 . ? C62 C61 1.378(4) . ? C61 C67A 1.593(7) . ? C61 C67 1.555(6) . ? C67A H67A 0.9800 . ? C67A C69A 1.383(9) . ? C70A H70A 0.9800 . ? C70A C71A 1.534(8) . ? C70A C72A 1.533(9) . ? C71A H71A 0.9600 . ? C71A H71B 0.9600 . ? C71A H71C 0.9600 . ? C72A H72A 0.9600 . ? C72A H72B 0.9600 . ? C72A H72C 0.9600 . ? C69A H69A 0.9600 . ? C69A H69B 0.9600 . ? C69A H69C 0.9600 . ? C71 H71D 0.9600 . ? C71 H71E 0.9600 . ? C71 H71F 0.9600 . ? C71 C70 1.529(8) . ? C70 H70 0.9800 . ? C70 C72 1.529(9) . ? C72 H72D 0.9600 . ? C72 H72E 0.9600 . ? C72 H72F 0.9600 . ? C69 H69D 0.9600 . ? C69 H69E 0.9600 . ? C69 H69F 0.9600 . ? C69 C67 1.210(9) . ? C67 H67 0.9800 . ? O2 C1B 1.432(9) . ? O2 C1C 1.433(9) . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C1A C1B 1.482(9) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C1C H1CA 0.9700 . ? C1C H1CB 0.9700 . ? C1C C1D 1.518(9) . ? C1D H1DA 0.9600 . ? C1D H1DB 0.9600 . ? C1D H1DC 0.9600 . ? 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 I1 U1 C7 111.58(4) . . ? N1 U1 I1 103.86(5) . . ? N1 U1 C7 57.93(7) . . ? N1 U1 C8 76.31(7) . . ? N1 U1 N2 149.94(7) . . ? C8 U1 I1 129.80(4) . . ? C8 U1 C7 26.70(6) . . ? N2 U1 I1 106.07(5) . . ? N2 U1 C7 111.96(7) . . ? N2 U1 C8 86.62(7) . . ? U1 N1 H1 112(2) . . ? C1 N1 U1 138.65(16) . . ? C1 N1 H1 109(2) . . ? N1 C1 C2 118.0(2) . . ? N1 C1 C6 123.6(2) . . ? C2 C1 C6 118.3(2) . . ? C1 C2 C7 114.6(2) . . ? C3 C2 C1 120.5(2) . . ? C3 C2 C7 124.5(2) . . ? C2 C7 U1 109.60(14) . . ? C8 C7 U1 75.87(13) . . ? C8 C7 C2 122.7(2) . . ? C8 C7 C12 119.1(2) . . ? C12 C7 U1 81.43(13) . . ? C12 C7 C2 118.0(2) . . ? C7 C8 U1 77.42(13) . . ? C7 C8 C13 120.2(2) . . ? C13 C8 U1 118.76(15) . . ? C9 C8 U1 78.87(14) . . ? C9 C8 C7 119.2(2) . . ? C9 C8 C13 120.3(2) . . ? C8 C13 H13 108.3 . . ? C8 C13 C15 113.6(2) . . ? C8 C13 C14 109.1(2) . . ? C15 C13 H13 108.3 . . ? C15 C13 C14 109.1(2) . . ? C14 C13 H13 108.3 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? C51 C49 H49 107.9 . . ? C51 C49 C50 109.3(2) . . ? C50 C49 H49 107.9 . . ? C44 C49 C51 113.7(2) . . ? C44 C49 H49 107.9 . . ? C44 C49 C50 110.0(2) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C45 C44 C49 120.1(2) . . ? C45 C44 C43 118.7(2) . . ? C43 C44 C49 120.9(2) . . ? C44 C45 H45 118.9 . . ? C46 C45 C44 122.2(2) . . ? C46 C45 H45 118.9 . . ? C45 C46 C53 119.6(2) . . ? C47 C46 C45 118.0(2) . . ? C47 C46 C53 122.2(2) . . ? C46 C47 H47 119.0 . . ? C46 C47 C48 122.1(2) . . ? C48 C47 H47 119.0 . . ? C47 C48 C43 118.9(2) . . ? C47 C48 C55 119.8(2) . . ? C43 C48 C55 120.9(2) . . ? C44 C43 C48 120.0(2) . . ? C44 C43 C38 122.5(2) . . ? C48 C43 C38 117.4(2) . . ? C39 C38 C43 123.6(2) . . ? C39 C38 C37 120.7(2) . . ? C37 C38 C43 115.2(2) . . ? C38 C39 H39 119.8 . . ? C40 C39 C38 120.3(2) . . ? C40 C39 H39 119.8 . . ? C39 C40 H40 120.4 . . ? C41 C40 C39 119.1(2) . . ? C41 C40 H40 120.4 . . ? C40 C41 H41 118.9 . . ? C40 C41 C42 122.3(2) . . ? C42 C41 H41 118.9 . . ? C41 C42 C37 118.7(2) . . ? C41 C42 C58 119.7(2) . . ? C37 C42 C58 121.5(2) . . ? C38 C37 C42 118.6(2) . . ? N2 C37 C38 117.8(2) . . ? N2 C37 C42 123.5(2) . . ? U1 N2 H2 110.0(18) . . ? C37 N2 U1 139.46(16) . . ? C37 N2 H2 110.4(18) . . ? C48 C55 H55 107.6 . . ? C48 C55 C57 115.1(2) . . ? C48 C55 C56 108.2(2) . . ? C57 C55 H55 107.6 . . ? C57 C55 C56 110.4(2) . . ? C56 C55 H55 107.6 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C46 C53 H53 107.9 . . ? C46 C53 C54 113.6(2) . . ? C46 C53 C52 108.7(2) . . ? C54 C53 H53 107.9 . . ? C54 C53 C52 110.7(2) . . ? C52 C53 H53 107.9 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C52 H52A 109.5 . . ? C53 C52 H52B 109.5 . . ? C53 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C8 C9 H9 118.8 . . ? C10 C9 C8 122.5(2) . . ? C10 C9 H9 118.8 . . ? C9 C10 C16 119.6(2) . . ? C11 C10 C9 117.4(2) . . ? C11 C10 C16 122.7(2) . . ? C10 C11 H11 118.8 . . ? C12 C11 C10 122.4(2) . . ? C12 C11 H11 118.8 . . ? C7 C12 C19 119.8(2) . . ? C11 C12 C7 119.2(2) . . ? C11 C12 C19 120.6(2) . . ? C12 C19 H19 107.9 . . ? C12 C19 C20 108.0(2) . . ? C12 C19 C21 115.4(2) . . ? C20 C19 H19 107.9 . . ? C21 C19 H19 107.9 . . ? C21 C19 C20 109.6(2) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C10 C16 H16 108.1 . . ? C10 C16 C17 108.3(2) . . ? C17 C16 H16 108.1 . . ? C18 C16 C10 114.1(2) . . ? C18 C16 H16 108.1 . . ? C18 C16 C17 110.1(2) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C2 C3 H3 119.7 . . ? C4 C3 C2 120.5(2) . . ? C4 C3 H3 119.7 . . ? C3 C4 H4 120.2 . . ? C3 C4 C5 119.5(2) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 119.4 . . ? C4 C5 C6 121.2(2) . . ? C6 C5 H5 119.4 . . ? C1 C6 C22 119.8(2) . . ? C5 C6 C1 119.7(2) . . ? C5 C6 C22 120.4(2) . . ? C23 C22 C6 118.9(2) . . ? C27 C22 C6 121.3(2) . . ? C27 C22 C23 119.8(2) . . ? C22 C23 C28 121.5(2) . . ? C24 C23 C22 118.8(2) . . ? C24 C23 C28 119.7(2) . . ? C23 C28 H28 107.3 . . ? C30 C28 C23 113.3(2) . . ? C30 C28 H28 107.3 . . ? C29 C28 C23 111.2(2) . . ? C29 C28 H28 107.3 . . ? C29 C28 C30 110.1(2) . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C23 C24 H24 118.9 . . ? C25 C24 C23 122.2(2) . . ? C25 C24 H24 118.9 . . ? C24 C25 C26 117.7(2) . . ? C24 C25 C31 122.5(2) . . ? C26 C25 C31 119.8(2) . . ? C25 C26 H26 118.9 . . ? C27 C26 C25 122.3(2) . . ? C27 C26 H26 118.9 . . ? C25 C31 H31 107.5 . . ? C25 C31 C33 113.6(2) . . ? C33 C31 H31 107.5 . . ? C32 C31 C25 110.5(2) . . ? C32 C31 H31 107.5 . . ? C32 C31 C33 109.9(2) . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C22 C27 C34 121.0(2) . . ? C26 C27 C22 119.1(2) . . ? C26 C27 C34 119.9(2) . . ? C27 C34 H34 107.8 . . ? C27 C34 C35 111.2(2) . . ? C35 C34 H34 107.8 . . ? C36 C34 C27 112.9(2) . . ? C36 C34 H34 107.8 . . ? C36 C34 C35 109.2(2) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C63 C58 C42 120.9(2) . . ? C63 C58 C59 119.2(2) . . ? C59 C58 C42 119.9(2) . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? H68D C68 H68E 109.5 . . ? H68D C68 H68F 109.5 . . ? H68E C68 H68F 109.5 . . ? C67A C68 H68A 109.5 . . ? C67A C68 H68B 109.5 . . ? C67A C68 H68C 109.5 . . ? C67 C68 H68D 109.5 . . ? C67 C68 H68E 109.5 . . ? C67 C68 H68F 109.5 . . ? C58 C63 C70A 123.8(3) . . ? C58 C63 C70 116.4(3) . . ? C62 C63 C58 120.0(3) . . ? C62 C63 C70A 115.0(3) . . ? C62 C63 C70 122.0(4) . . ? C66 C64 H64 107.1 . . ? C66 C64 C65 110.0(2) . . ? C59 C64 H64 107.1 . . ? C59 C64 C66 114.2(2) . . ? C59 C64 C65 111.1(3) . . ? C65 C64 H64 107.1 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C59 C60 H60 118.6 . . ? C61 C60 H60 118.6 . . ? C61 C60 C59 122.8(3) . . ? C58 C59 C64 120.4(2) . . ? C60 C59 C58 118.5(3) . . ? C60 C59 C64 121.1(2) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C62 H62 119.1 . . ? C61 C62 C63 121.8(3) . . ? C61 C62 H62 119.1 . . ? C60 C61 C67A 129.2(3) . . ? C60 C61 C67 112.4(3) . . ? C62 C61 C60 117.8(3) . . ? C62 C61 C67A 112.2(4) . . ? C62 C61 C67 128.4(3) . . ? C68 C67A C61 113.4(4) . . ? C68 C67A H67A 95.1 . . ? C61 C67A H67A 95.1 . . ? C69A C67A C68 129.5(5) . . ? C69A C67A C61 114.8(5) . . ? C69A C67A H67A 95.1 . . ? C63 C70A H70A 107.0 . . ? C71A C70A C63 116.6(5) . . ? C71A C70A H70A 107.0 . . ? C72A C70A C63 107.8(5) . . ? C72A C70A H70A 107.0 . . ? C72A C70A C71A 110.9(5) . . ? C70A C71A H71A 109.5 . . ? C70A C71A H71B 109.5 . . ? C70A C71A H71C 109.5 . . ? H71A C71A H71B 109.5 . . ? H71A C71A H71C 109.5 . . ? H71B C71A H71C 109.5 . . ? C70A C72A H72A 109.5 . . ? C70A C72A H72B 109.5 . . ? C70A C72A H72C 109.5 . . ? H72A C72A H72B 109.5 . . ? H72A C72A H72C 109.5 . . ? H72B C72A H72C 109.5 . . ? C67A C69A H69A 109.5 . . ? C67A C69A H69B 109.5 . . ? C67A C69A H69C 109.5 . . ? H69A C69A H69B 109.5 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? H71D C71 H71E 109.5 . . ? H71D C71 H71F 109.5 . . ? H71E C71 H71F 109.5 . . ? C70 C71 H71D 109.5 . . ? C70 C71 H71E 109.5 . . ? C70 C71 H71F 109.5 . . ? C63 C70 C71 106.0(5) . . ? C63 C70 H70 108.7 . . ? C63 C70 C72 114.0(5) . . ? C71 C70 H70 108.7 . . ? C71 C70 C72 110.5(5) . . ? C72 C70 H70 108.7 . . ? C70 C72 H72D 109.5 . . ? C70 C72 H72E 109.5 . . ? C70 C72 H72F 109.5 . . ? H72D C72 H72E 109.5 . . ? H72D C72 H72F 109.5 . . ? H72E C72 H72F 109.5 . . ? H69D C69 H69E 109.5 . . ? H69D C69 H69F 109.5 . . ? H69E C69 H69F 109.5 . . ? C67 C69 H69D 109.5 . . ? C67 C69 H69E 109.5 . . ? C67 C69 H69F 109.5 . . ? C68 C67 H67 99.4 . . ? C61 C67 C68 106.1(4) . . ? C61 C67 H67 99.4 . . ? C69 C67 C68 118.8(5) . . ? C69 C67 C61 127.0(6) . . ? C69 C67 H67 99.4 . . ? C1B O2 C1C 114.3(5) . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C1B C1A H1AA 109.5 . . ? C1B C1A H1AB 109.5 . . ? C1B C1A H1AC 109.5 . . ? O2 C1B C1A 108.7(7) . . ? O2 C1B H1BA 109.9 . . ? O2 C1B H1BB 109.9 . . ? C1A C1B H1BA 109.9 . . ? C1A C1B H1BB 109.9 . . ? H1BA C1B H1BB 108.3 . . ? O2 C1C H1CA 109.8 . . ? O2 C1C H1CB 109.8 . . ? O2 C1C C1D 109.3(7) . . ? H1CA C1C H1CB 108.3 . . ? C1D C1C H1CA 109.8 . . ? C1D C1C H1CB 109.8 . . ? C1C C1D H1DA 109.5 . . ? C1C C1D H1DB 109.5 . . ? C1C C1D H1DC 109.5 . . ? H1DA C1D H1DB 109.5 . . ? H1DA C1D H1DC 109.5 . . ? H1DB C1D H1DC 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 U1 N1 C1 C2 -1.1(3) . . . . ? U1 N1 C1 C6 -177.47(17) . . . . ? U1 C7 C8 C13 116.1(2) . . . . ? U1 C7 C8 C9 -69.4(2) . . . . ? U1 C7 C12 C11 64.0(2) . . . . ? U1 C7 C12 C19 -123.1(2) . . . . ? U1 C8 C13 C15 -62.7(2) . . . . ? U1 C8 C13 C14 175.38(17) . . . . ? U1 C8 C9 C10 -68.0(2) . . . . ? N1 C1 C2 C7 -9.2(3) . . . . ? N1 C1 C2 C3 177.9(2) . . . . ? N1 C1 C6 C5 -178.7(2) . . . . ? N1 C1 C6 C22 5.0(3) . . . . ? C1 C2 C7 U1 11.8(2) . . . . ? C1 C2 C7 C8 97.2(3) . . . . ? C1 C2 C7 C12 -78.8(3) . . . . ? C1 C2 C3 C4 1.6(3) . . . . ? C1 C6 C22 C23 76.4(3) . . . . ? C1 C6 C22 C27 -104.3(3) . . . . ? C2 C1 C6 C5 4.9(3) . . . . ? C2 C1 C6 C22 -171.4(2) . . . . ? C2 C7 C8 U1 -104.4(2) . . . . ? C2 C7 C8 C13 11.7(3) . . . . ? C2 C7 C8 C9 -173.9(2) . . . . ? C2 C7 C12 C11 171.7(2) . . . . ? C2 C7 C12 C19 -15.4(3) . . . . ? C2 C3 C4 C5 2.9(4) . . . . ? C7 C2 C3 C4 -170.6(2) . . . . ? C7 C8 C13 C15 -154.5(2) . . . . ? C7 C8 C13 C14 83.5(3) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? C7 C12 C19 C20 -86.2(3) . . . . ? C7 C12 C19 C21 150.8(2) . . . . ? C8 C7 C12 C11 -4.5(3) . . . . ? C8 C7 C12 C19 168.4(2) . . . . ? C8 C9 C10 C11 -1.1(3) . . . . ? C8 C9 C10 C16 -174.5(2) . . . . ? C13 C8 C9 C10 175.1(2) . . . . ? C51 C49 C44 C45 33.3(3) . . . . ? C51 C49 C44 C43 -152.2(2) . . . . ? C49 C44 C45 C46 174.6(2) . . . . ? C49 C44 C43 C48 -172.5(2) . . . . ? C49 C44 C43 C38 10.9(3) . . . . ? C50 C49 C44 C45 -89.7(3) . . . . ? C50 C49 C44 C43 84.8(3) . . . . ? C44 C45 C46 C47 -0.4(4) . . . . ? C44 C45 C46 C53 -175.1(2) . . . . ? C44 C43 C38 C39 -87.8(3) . . . . ? C44 C43 C38 C37 100.3(3) . . . . ? C45 C44 C43 C48 2.1(3) . . . . ? C45 C44 C43 C38 -174.5(2) . . . . ? C45 C46 C47 C48 -1.3(4) . . . . ? C45 C46 C53 C54 -165.6(2) . . . . ? C45 C46 C53 C52 70.7(3) . . . . ? C46 C47 C48 C43 3.3(4) . . . . ? C46 C47 C48 C55 -169.4(2) . . . . ? C47 C46 C53 C54 20.0(3) . . . . ? C47 C46 C53 C52 -103.7(3) . . . . ? C47 C48 C43 C44 -3.7(3) . . . . ? C47 C48 C43 C38 173.1(2) . . . . ? C47 C48 C55 C57 -39.7(3) . . . . ? C47 C48 C55 C56 84.4(3) . . . . ? C48 C43 C38 C39 95.5(3) . . . . ? C48 C43 C38 C37 -76.3(3) . . . . ? C43 C44 C45 C46 0.0(3) . . . . ? C43 C48 C55 C57 147.8(2) . . . . ? C43 C48 C55 C56 -88.2(3) . . . . ? C43 C38 C39 C40 -170.8(3) . . . . ? C43 C38 C37 C42 167.3(2) . . . . ? C43 C38 C37 N2 -10.7(3) . . . . ? C38 C39 C40 C41 2.6(5) . . . . ? C38 C37 N2 U1 -4.6(4) . . . . ? C39 C38 C37 C42 -4.8(4) . . . . ? C39 C38 C37 N2 177.3(2) . . . . ? C39 C40 C41 C42 -1.6(5) . . . . ? C40 C41 C42 C37 -2.7(5) . . . . ? C40 C41 C42 C58 173.9(3) . . . . ? C41 C42 C37 C38 5.7(4) . . . . ? C41 C42 C37 N2 -176.4(3) . . . . ? C41 C42 C58 C63 74.5(4) . . . . ? C41 C42 C58 C59 -103.0(3) . . . . ? C42 C37 N2 U1 177.53(19) . . . . ? C42 C58 C63 C62 -175.4(2) . . . . ? C42 C58 C63 C70A 18.3(5) . . . . ? C42 C58 C63 C70 -9.7(5) . . . . ? C42 C58 C59 C64 -2.4(4) . . . . ? C42 C58 C59 C60 176.1(2) . . . . ? C37 C38 C39 C40 0.6(4) . . . . ? C37 C42 C58 C63 -109.0(3) . . . . ? C37 C42 C58 C59 73.5(3) . . . . ? C55 C48 C43 C44 168.9(2) . . . . ? C55 C48 C43 C38 -14.3(3) . . . . ? C53 C46 C47 C48 173.2(2) . . . . ? C9 C8 C13 C15 31.1(3) . . . . ? C9 C8 C13 C14 -90.9(3) . . . . ? C9 C10 C11 C12 -1.4(3) . . . . ? C9 C10 C16 C17 82.1(3) . . . . ? C9 C10 C16 C18 -155.0(2) . . . . ? C10 C11 C12 C7 4.2(4) . . . . ? C10 C11 C12 C19 -168.6(2) . . . . ? C11 C10 C16 C17 -91.0(3) . . . . ? C11 C10 C16 C18 31.9(3) . . . . ? C11 C12 C19 C20 86.6(3) . . . . ? C11 C12 C19 C21 -36.5(3) . . . . ? C12 C7 C8 U1 71.56(19) . . . . ? C12 C7 C8 C13 -172.3(2) . . . . ? C12 C7 C8 C9 2.1(3) . . . . ? C16 C10 C11 C12 171.9(2) . . . . ? C3 C2 C7 U1 -175.66(18) . . . . ? C3 C2 C7 C8 -90.2(3) . . . . ? C3 C2 C7 C12 93.7(3) . . . . ? C3 C4 C5 C6 -3.5(4) . . . . ? C4 C5 C6 C1 -0.4(4) . . . . ? C4 C5 C6 C22 175.8(2) . . . . ? C5 C6 C22 C23 -99.9(3) . . . . ? C5 C6 C22 C27 79.5(3) . . . . ? C6 C1 C2 C7 167.5(2) . . . . ? C6 C1 C2 C3 -5.5(3) . . . . ? C6 C22 C23 C28 -3.1(3) . . . . ? C6 C22 C23 C24 176.5(2) . . . . ? C6 C22 C27 C26 -176.1(2) . . . . ? C6 C22 C27 C34 4.2(3) . . . . ? C22 C23 C28 C30 -140.9(2) . . . . ? C22 C23 C28 C29 94.5(3) . . . . ? C22 C23 C24 C25 0.5(4) . . . . ? C22 C27 C34 C35 -97.2(3) . . . . ? C22 C27 C34 C36 139.8(2) . . . . ? C23 C22 C27 C26 3.2(3) . . . . ? C23 C22 C27 C34 -176.5(2) . . . . ? C23 C24 C25 C26 1.4(4) . . . . ? C23 C24 C25 C31 -177.7(2) . . . . ? C28 C23 C24 C25 -179.9(2) . . . . ? C24 C23 C28 C30 39.5(3) . . . . ? C24 C23 C28 C29 -85.1(3) . . . . ? C24 C25 C26 C27 -1.0(4) . . . . ? C24 C25 C31 C33 -33.7(4) . . . . ? C24 C25 C31 C32 90.4(3) . . . . ? C25 C26 C27 C22 -1.3(4) . . . . ? C25 C26 C27 C34 178.4(2) . . . . ? C26 C25 C31 C33 147.3(3) . . . . ? C26 C25 C31 C32 -88.7(3) . . . . ? C26 C27 C34 C35 83.2(3) . . . . ? C26 C27 C34 C36 -39.9(3) . . . . ? C31 C25 C26 C27 178.1(2) . . . . ? C27 C22 C23 C28 177.5(2) . . . . ? C27 C22 C23 C24 -2.9(3) . . . . ? C58 C42 C37 C38 -170.8(2) . . . . ? C58 C42 C37 N2 7.0(4) . . . . ? C58 C63 C62 C61 -1.1(5) . . . . ? C58 C63 C70A C71A 128.1(5) . . . . ? C58 C63 C70A C72A -106.5(5) . . . . ? C58 C63 C70 C71 140.8(4) . . . . ? C58 C63 C70 C72 -97.4(5) . . . . ? C63 C58 C59 C64 -179.9(2) . . . . ? C63 C58 C59 C60 -1.4(4) . . . . ? C63 C62 C61 C60 -0.5(5) . . . . ? C63 C62 C61 C67A 170.0(4) . . . . ? C63 C62 C61 C67 -165.6(4) . . . . ? C66 C64 C59 C58 -156.0(2) . . . . ? C66 C64 C59 C60 25.5(4) . . . . ? C60 C61 C67A C68 26.0(8) . . . . ? C60 C61 C67A C69A -138.3(6) . . . . ? C60 C61 C67 C68 77.3(4) . . . . ? C60 C61 C67 C69 -134.8(7) . . . . ? C59 C58 C63 C62 2.1(4) . . . . ? C59 C58 C63 C70A -164.3(4) . . . . ? C59 C58 C63 C70 167.8(4) . . . . ? C59 C60 C61 C62 1.2(5) . . . . ? C59 C60 C61 C67A -167.4(4) . . . . ? C59 C60 C61 C67 168.6(3) . . . . ? C65 C64 C59 C58 78.9(3) . . . . ? C65 C64 C59 C60 -99.6(3) . . . . ? C62 C63 C70A C71A -38.8(6) . . . . ? C62 C63 C70A C72A 86.6(5) . . . . ? C62 C63 C70 C71 -53.8(6) . . . . ? C62 C63 C70 C72 68.0(6) . . . . ? C62 C61 C67A C68 -143.1(5) . . . . ? C62 C61 C67A C69A 52.5(7) . . . . ? C62 C61 C67 C68 -116.9(4) . . . . ? C62 C61 C67 C69 31.0(9) . . . . ? C61 C60 C59 C58 -0.2(4) . . . . ? C61 C60 C59 C64 178.3(3) . . . . ? C67A C68 C67 C61 69.1(8) . . . . ? C67A C68 C67 C69 -81.9(10) . . . . ? C67A C61 C67 C68 -57.7(7) . . . . ? C67A C61 C67 C69 90.2(10) . . . . ? C70A C63 C62 C61 166.3(4) . . . . ? C70A C63 C70 C71 27.1(8) . . . . ? C70A C63 C70 C72 148.9(13) . . . . ? C70 C63 C62 C61 -166.1(4) . . . . ? C70 C63 C70A C71A -151.3(13) . . . . ? C70 C63 C70A C72A -25.9(8) . . . . ? C67 C68 C67A C61 -72.7(8) . . . . ? C67 C68 C67A C69A 88.8(11) . . . . ? C67 C61 C67A C68 83.5(9) . . . . ? C67 C61 C67A C69A -80.8(10) . . . . ? C1B O2 C1C C1D -175.8(6) . . . . ? C1C O2 C1B C1A -173.3(5) . . . . ? _shelx_res_file ; TITL TriPPNH2UI in P2(1)/n CELL 0.71073 15.2986 23.8567 18.6523 90 96.007 90 ZERR 4 0.0007 0.0011 0.0009 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H I N O U UNIT 296 420 4 8 2 4 SADI C1A C1B C1C C1D SADI O2 C1B O2 C1C SADI 0.04 C1A O2 O2 C1D SIMU O2 C1A C1B C1C C1D RIGU O2 C1A C1B C1C C1D RIGU C61 C67 C67A C69 C69A C68 L.S. 15 PLAN 15 SIZE 0.15 0.15 0.18 TEMP 23 more -3 BOND $H HTAB CONF fmap 2 acta REM REM REM WGHT 0.024500 4.498700 FVAR 0.05674 I1 3 0.617819 0.359463 0.522176 11.00000 0.03717 0.02478 = 0.01564 -0.00289 0.00085 -0.00640 U1 6 0.655916 0.362075 0.685689 11.00000 0.01278 0.02438 = 0.01415 0.00058 0.00393 0.00046 N1 4 0.810128 0.355949 0.705504 11.00000 0.01592 0.01336 = 0.01929 -0.00455 0.00407 -0.00159 C1 1 0.880480 0.388988 0.731852 11.00000 0.01583 0.01706 = 0.00817 -0.00101 0.00372 -0.00504 C2 1 0.862771 0.443983 0.754482 11.00000 0.02047 0.01465 = 0.01075 0.00089 0.00506 -0.00324 C7 1 0.770199 0.462627 0.736195 11.00000 0.02421 0.00851 = 0.01496 -0.00179 0.00265 -0.00275 C8 1 0.706786 0.459993 0.785639 11.00000 0.02795 0.00915 = 0.01337 -0.00192 0.00546 0.00218 C13 1 0.734484 0.448180 0.864772 11.00000 0.03081 0.02150 = 0.01450 0.00333 0.00511 0.01144 AFIX 13 H13 2 0.784730 0.422489 0.868057 11.00000 -1.20000 AFIX 0 C15 1 0.662103 0.421651 0.904081 11.00000 0.04164 0.03549 = 0.02132 0.01035 0.01648 0.01860 AFIX 137 H15A 2 0.636771 0.390647 0.876419 11.00000 -1.50000 H15B 2 0.617422 0.449032 0.909951 11.00000 -1.50000 H15C 2 0.686635 0.408603 0.950572 11.00000 -1.50000 AFIX 0 C51 1 0.767883 0.296692 0.889475 11.00000 0.02059 0.02941 = 0.02092 -0.00211 -0.00084 0.00623 AFIX 137 H51A 2 0.813342 0.269212 0.887166 11.00000 -1.50000 H51B 2 0.769528 0.310782 0.937808 11.00000 -1.50000 H51C 2 0.776963 0.327006 0.857227 11.00000 -1.50000 AFIX 0 C49 1 0.678188 0.269675 0.867485 11.00000 0.02057 0.02023 = 0.02060 0.00465 0.00463 0.00456 AFIX 13 H49 2 0.632771 0.295336 0.881218 11.00000 -1.20000 AFIX 0 C50 1 0.671028 0.214980 0.909666 11.00000 0.03468 0.03285 = 0.03059 0.01413 0.00002 0.00265 AFIX 137 H50A 2 0.679330 0.222714 0.960431 11.00000 -1.50000 H50B 2 0.715320 0.189199 0.897455 11.00000 -1.50000 H50C 2 0.613953 0.198787 0.897517 11.00000 -1.50000 AFIX 0 C44 1 0.660125 0.258515 0.786935 11.00000 0.01582 0.01002 = 0.02221 0.00421 0.00266 0.00087 C45 1 0.729228 0.244270 0.746670 11.00000 0.01335 0.01182 = 0.02437 -0.00183 -0.00020 -0.00015 AFIX 43 H45 2 0.786467 0.244892 0.769059 11.00000 -1.20000 AFIX 0 C46 1 0.715030 0.229170 0.674040 11.00000 0.01516 0.01268 = 0.02852 -0.00189 0.00424 0.00044 C47 1 0.628759 0.228143 0.641673 11.00000 0.01875 0.01749 = 0.02425 -0.00357 0.00038 0.00004 AFIX 43 H47 2 0.618368 0.218900 0.593091 11.00000 -1.20000 AFIX 0 C48 1 0.557325 0.240558 0.679877 11.00000 0.01601 0.01596 = 0.02430 0.00406 0.00159 -0.00127 C43 1 0.573523 0.257523 0.752859 11.00000 0.01543 0.01107 = 0.02303 0.00545 0.00503 0.00105 C38 1 0.496357 0.276833 0.789531 11.00000 0.01248 0.02301 = 0.02022 0.00696 0.00145 0.00320 C39 1 0.449538 0.242307 0.831613 11.00000 0.02060 0.02970 = 0.02980 0.01751 0.00548 0.00500 AFIX 43 H39 2 0.470543 0.206631 0.843917 11.00000 -1.20000 AFIX 0 C40 1 0.371625 0.260711 0.855409 11.00000 0.02554 0.04252 = 0.03470 0.02496 0.01428 0.00679 AFIX 43 H40 2 0.341412 0.238207 0.885222 11.00000 -1.20000 AFIX 0 C41 1 0.339341 0.313062 0.834207 11.00000 0.02005 0.04654 = 0.03579 0.02087 0.01574 0.01377 AFIX 43 H41 2 0.286315 0.324864 0.849337 11.00000 -1.20000 AFIX 0 C42 1 0.383400 0.348534 0.791147 11.00000 0.01501 0.02743 = 0.02227 0.00926 0.00606 0.00813 C37 1 0.465933 0.331425 0.770783 11.00000 0.01519 0.02094 = 0.01585 0.00518 0.00366 0.00333 N2 4 0.517455 0.364559 0.731400 11.00000 0.01710 0.01314 = 0.01929 0.00419 0.00394 0.00355 C55 1 0.464424 0.229066 0.645958 11.00000 0.01403 0.02660 = 0.03182 0.00236 0.00080 -0.00056 AFIX 13 H55 2 0.424402 0.252117 0.671253 11.00000 -1.20000 AFIX 0 C57 1 0.447641 0.242681 0.565860 11.00000 0.02055 0.03695 = 0.03738 0.00002 -0.00601 -0.00461 AFIX 137 H57A 2 0.482819 0.218614 0.539247 11.00000 -1.50000 H57B 2 0.462928 0.281065 0.558047 11.00000 -1.50000 H57C 2 0.386605 0.236939 0.549837 11.00000 -1.50000 AFIX 0 C56 1 0.442897 0.167405 0.659555 11.00000 0.02575 0.03507 = 0.04589 0.00506 -0.00723 -0.01231 AFIX 137 H56A 2 0.448148 0.160402 0.710507 11.00000 -1.50000 H56B 2 0.483156 0.143773 0.637380 11.00000 -1.50000 H56C 2 0.383918 0.159461 0.639286 11.00000 -1.50000 AFIX 0 C53 1 0.792081 0.209577 0.634896 11.00000 0.01604 0.02266 = 0.02975 -0.01064 0.00214 -0.00003 AFIX 13 H53 2 0.841018 0.235580 0.646908 11.00000 -1.20000 AFIX 0 C54 1 0.772047 0.208580 0.552926 11.00000 0.02376 0.03867 = 0.03567 -0.01155 0.00948 0.00402 AFIX 137 H54A 2 0.747468 0.243953 0.536670 11.00000 -1.50000 H54B 2 0.730745 0.179191 0.539329 11.00000 -1.50000 H54C 2 0.825338 0.201969 0.531273 11.00000 -1.50000 AFIX 0 C52 1 0.820913 0.151636 0.663377 11.00000 0.02697 0.03118 = 0.04734 -0.01226 0.00262 0.01114 AFIX 137 H52A 2 0.772814 0.125830 0.654756 11.00000 -1.50000 H52B 2 0.838586 0.153906 0.714216 11.00000 -1.50000 H52C 2 0.869440 0.138798 0.639037 11.00000 -1.50000 AFIX 0 C14 1 0.764102 0.503226 0.902629 11.00000 0.04924 0.03758 = 0.01709 -0.00726 0.00031 0.01284 AFIX 137 H14A 2 0.715251 0.528617 0.900975 11.00000 -1.50000 H14B 2 0.810255 0.519794 0.878615 11.00000 -1.50000 H14C 2 0.785303 0.495655 0.951948 11.00000 -1.50000 AFIX 0 C9 1 0.619279 0.473195 0.762302 11.00000 0.02789 0.01209 = 0.01849 0.00011 0.00951 0.00225 AFIX 43 H9 2 0.577864 0.471730 0.795370 11.00000 -1.20000 AFIX 0 C10 1 0.591767 0.488510 0.691123 11.00000 0.02375 0.01037 = 0.02015 0.00029 0.00469 0.00001 C11 1 0.655724 0.491229 0.643149 11.00000 0.02750 0.01349 = 0.01459 0.00269 0.00130 -0.00145 AFIX 43 H11 2 0.638682 0.500524 0.595302 11.00000 -1.20000 AFIX 0 C12 1 0.744243 0.480524 0.664291 11.00000 0.02511 0.01214 = 0.01392 -0.00210 0.00378 -0.00329 C19 1 0.813754 0.494252 0.614462 11.00000 0.02685 0.02258 = 0.01807 0.00369 0.00585 -0.00584 AFIX 13 H19 2 0.865267 0.470788 0.628597 11.00000 -1.20000 AFIX 0 C20 1 0.840974 0.555738 0.627011 11.00000 0.04850 0.03294 = 0.02873 0.00426 0.00895 -0.02030 AFIX 137 H20A 2 0.860943 0.561284 0.677029 11.00000 -1.50000 H20B 2 0.791455 0.579629 0.613614 11.00000 -1.50000 H20C 2 0.887536 0.564728 0.598232 11.00000 -1.50000 AFIX 0 C21 1 0.786474 0.484561 0.534536 11.00000 0.03085 0.03657 = 0.01905 0.00422 0.00786 -0.00659 AFIX 137 H21A 2 0.738897 0.509279 0.518476 11.00000 -1.50000 H21B 2 0.767845 0.446393 0.527037 11.00000 -1.50000 H21C 2 0.835485 0.491905 0.507719 11.00000 -1.50000 AFIX 0 C16 1 0.497784 0.507251 0.671205 11.00000 0.02504 0.01668 = 0.02157 0.00256 0.00534 0.00410 AFIX 13 H16 2 0.459907 0.485700 0.700298 11.00000 -1.20000 AFIX 0 C17 1 0.490821 0.569098 0.691263 11.00000 0.04911 0.02702 = 0.06352 -0.01190 -0.01772 0.01879 AFIX 137 H17A 2 0.530614 0.590705 0.665838 11.00000 -1.50000 H17B 2 0.505688 0.573530 0.742236 11.00000 -1.50000 H17C 2 0.431789 0.581902 0.678311 11.00000 -1.50000 AFIX 0 C18 1 0.465023 0.498692 0.592656 11.00000 0.02225 0.04588 = 0.02886 -0.00137 -0.00316 0.00169 AFIX 137 H18A 2 0.474739 0.460489 0.579396 11.00000 -1.50000 H18B 2 0.496216 0.523236 0.563457 11.00000 -1.50000 H18C 2 0.403313 0.506916 0.585239 11.00000 -1.50000 AFIX 0 C3 1 0.930701 0.478517 0.783607 11.00000 0.03235 0.01547 = 0.01491 -0.00106 0.00344 -0.00848 AFIX 43 H3 2 0.918090 0.514302 0.799417 11.00000 -1.20000 AFIX 0 C4 1 1.017145 0.459975 0.789250 11.00000 0.02630 0.02480 = 0.01790 -0.00188 -0.00083 -0.01341 AFIX 43 H4 2 1.062065 0.482528 0.810750 11.00000 -1.20000 AFIX 0 C5 1 1.036094 0.407488 0.762555 11.00000 0.01771 0.02869 = 0.01692 0.00125 0.00268 -0.00581 AFIX 43 H5 2 1.094327 0.395972 0.763980 11.00000 -1.20000 AFIX 0 C6 1 0.969425 0.371815 0.733699 11.00000 0.01735 0.01886 = 0.01233 0.00057 0.00345 -0.00389 C22 1 0.991439 0.316673 0.700379 11.00000 0.00910 0.02320 = 0.01733 -0.00453 0.00514 -0.00236 C23 1 0.988213 0.312786 0.624342 11.00000 0.01270 0.02808 = 0.01723 -0.00146 0.00428 -0.00275 C28 1 0.958623 0.362157 0.575615 11.00000 0.02380 0.02880 = 0.01567 -0.00346 0.00542 0.00121 AFIX 13 H28 2 0.922633 0.386605 0.602873 11.00000 -1.20000 AFIX 0 C30 1 0.902125 0.344672 0.507067 11.00000 0.03772 0.04153 = 0.02381 0.00379 -0.00519 -0.00330 AFIX 137 H30A 2 0.853312 0.322742 0.519516 11.00000 -1.50000 H30B 2 0.936784 0.322771 0.477407 11.00000 -1.50000 H30C 2 0.880704 0.377493 0.481115 11.00000 -1.50000 AFIX 0 C29 1 1.036741 0.396481 0.556688 11.00000 0.03609 0.03650 = 0.04381 0.01185 -0.00084 -0.00993 AFIX 137 H29A 2 1.072997 0.373853 0.529193 11.00000 -1.50000 H29B 2 1.070438 0.408727 0.600178 11.00000 -1.50000 H29C 2 1.016112 0.428534 0.528743 11.00000 -1.50000 AFIX 0 C24 1 1.013235 0.262813 0.593882 11.00000 0.01717 0.03312 = 0.01610 -0.00670 0.00568 -0.00230 AFIX 43 H24 2 1.011615 0.260344 0.544000 11.00000 -1.20000 AFIX 0 C25 1 1.040534 0.216520 0.635429 11.00000 0.01295 0.02770 = 0.02811 -0.01146 0.00770 -0.00090 C26 1 1.040507 0.220937 0.709942 11.00000 0.01515 0.02622 = 0.02327 -0.00447 0.00367 0.00250 AFIX 43 H26 2 1.057692 0.190120 0.738546 11.00000 -1.20000 AFIX 0 C31 1 1.071229 0.162415 0.602650 11.00000 0.02004 0.02676 = 0.02619 -0.00877 0.00762 0.00191 AFIX 13 H31 2 1.059281 0.131672 0.635082 11.00000 -1.20000 AFIX 0 C33 1 1.023275 0.149099 0.528240 11.00000 0.03175 0.05991 = 0.05065 -0.03782 -0.00674 0.01992 AFIX 137 H33A 2 1.039313 0.176187 0.493874 11.00000 -1.50000 H33B 2 0.960943 0.150474 0.530688 11.00000 -1.50000 H33C 2 1.039552 0.112303 0.513582 11.00000 -1.50000 AFIX 0 C32 1 1.170050 0.163957 0.598321 11.00000 0.02338 0.02171 = 0.03774 -0.00372 0.00809 0.00630 AFIX 137 H32A 2 1.199525 0.173532 0.644680 11.00000 -1.50000 H32B 2 1.183297 0.191511 0.563538 11.00000 -1.50000 H32C 2 1.189626 0.127802 0.584016 11.00000 -1.50000 AFIX 0 C27 1 1.015637 0.269899 0.743038 11.00000 0.01180 0.02523 = 0.01707 -0.00406 0.00255 0.00026 C34 1 1.014652 0.271777 0.824812 11.00000 0.01916 0.02343 = 0.01707 -0.00307 0.00033 0.00459 AFIX 13 H34 2 0.975813 0.302491 0.836092 11.00000 -1.20000 AFIX 0 C35 1 1.106262 0.283981 0.862559 11.00000 0.02631 0.03748 = 0.02788 -0.00352 -0.00593 0.00015 AFIX 137 H35A 2 1.125744 0.319957 0.847523 11.00000 -1.50000 H35B 2 1.146464 0.255590 0.850042 11.00000 -1.50000 H35C 2 1.104093 0.284059 0.913811 11.00000 -1.50000 AFIX 0 C36 1 0.979691 0.217852 0.855399 11.00000 0.02560 0.02616 = 0.01984 0.00022 0.00262 0.00588 AFIX 137 H36A 2 1.022118 0.188445 0.852992 11.00000 -1.50000 H36B 2 0.925685 0.207411 0.827741 11.00000 -1.50000 H36C 2 0.969285 0.223790 0.904697 11.00000 -1.50000 AFIX 0 C58 1 0.340774 0.402318 0.763888 11.00000 0.01456 0.02840 = 0.02483 0.01150 0.00835 0.00978 C68 1 0.112192 0.544738 0.654618 11.00000 0.02747 0.03072 = 0.03364 0.01393 0.00584 0.01014 PART 1 AFIX 33 H68A 2 0.101335 0.505189 0.650248 10.50000 -1.50000 H68B 2 0.120378 0.559978 0.608157 10.50000 -1.50000 H68C 2 0.062932 0.562689 0.672913 10.50000 -1.50000 AFIX 33 PART 0 PART 2 H68D 2 0.099871 0.505392 0.649627 10.50000 -1.50000 H68E 2 0.092967 0.563517 0.610234 10.50000 -1.50000 H68F 2 0.081655 0.559860 0.692672 10.50000 -1.50000 AFIX 0 PART 0 C63 1 0.334868 0.448079 0.809837 11.00000 0.03100 0.04151 = 0.02306 0.01003 0.00999 0.02275 C64 1 0.308147 0.357051 0.640253 11.00000 0.02226 0.02179 = 0.03948 0.00361 -0.01316 -0.00252 AFIX 13 H64 2 0.366134 0.339868 0.651575 11.00000 -1.20000 AFIX 0 C66 1 0.300384 0.373443 0.560786 11.00000 0.03919 0.02910 = 0.03572 -0.00014 -0.01507 -0.00394 AFIX 137 H66A 2 0.341882 0.402600 0.553743 11.00000 -1.50000 H66B 2 0.241931 0.386661 0.546292 11.00000 -1.50000 H66C 2 0.312453 0.341384 0.532314 11.00000 -1.50000 AFIX 0 C60 1 0.259360 0.455266 0.669282 11.00000 0.02957 0.02105 = 0.04177 0.00860 -0.01843 -0.00519 AFIX 43 H60 2 0.234613 0.457957 0.621697 11.00000 -1.20000 AFIX 0 C59 1 0.302886 0.406235 0.691561 11.00000 0.01428 0.02388 = 0.03181 0.00865 -0.00262 -0.00296 C65 1 0.239812 0.312332 0.652773 11.00000 0.03242 0.03021 = 0.06558 0.01391 -0.02021 -0.01241 AFIX 137 H65A 2 0.245398 0.281434 0.620597 11.00000 -1.50000 H65B 2 0.181952 0.328086 0.643875 11.00000 -1.50000 H65C 2 0.249171 0.299393 0.701709 11.00000 -1.50000 AFIX 0 C62 1 0.289647 0.496076 0.784883 11.00000 0.02651 0.03043 = 0.04049 0.00007 0.00014 0.01189 AFIX 43 H62 2 0.285288 0.526000 0.816264 11.00000 -1.20000 AFIX 0 C61 1 0.251188 0.500413 0.714934 11.00000 0.02952 0.02176 = 0.05575 0.00816 -0.02072 0.00243 PART 1 C67A 1 0.189760 0.554233 0.703216 10.50000 0.03543 0.02348 = 0.03718 0.00586 -0.00921 0.01177 AFIX 13 H67A 2 0.160691 0.548618 0.747053 10.50000 -1.20000 AFIX 0 C70A 1 0.395215 0.455316 0.887105 10.50000 0.02238 0.01880 = 0.01707 -0.00188 0.00082 0.00245 AFIX 13 H70A 2 0.439559 0.425534 0.889848 10.50000 -1.20000 AFIX 0 C71A 1 0.444583 0.511020 0.899555 10.50000 0.03501 0.01907 = 0.02280 -0.00495 -0.00205 0.00229 AFIX 137 H71A 2 0.403741 0.540103 0.908518 10.50000 -1.50000 H71B 2 0.472925 0.520292 0.857560 10.50000 -1.50000 H71C 2 0.487973 0.507521 0.940377 10.50000 -1.50000 AFIX 0 C72A 1 0.336356 0.444216 0.947221 10.50000 0.04221 0.03272 = 0.02970 -0.00738 0.00897 0.00059 AFIX 137 H72A 2 0.310931 0.407512 0.941166 10.50000 -1.50000 H72B 2 0.290403 0.471759 0.944970 10.50000 -1.50000 H72C 2 0.370872 0.446424 0.993176 10.50000 -1.50000 AFIX 0 C69A 1 0.229415 0.604221 0.725681 10.50000 0.04102 0.02827 = 0.03423 -0.00944 -0.00999 0.02284 AFIX 137 H69A 2 0.213350 0.613708 0.772572 10.50000 -1.50000 H69B 2 0.210331 0.633367 0.692153 10.50000 -1.50000 H69C 2 0.292091 0.600287 0.727912 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C71 1 0.409111 0.489787 0.916379 10.50000 0.03643 0.02300 = 0.03034 -0.00470 -0.01141 0.01058 AFIX 137 H71D 2 0.368786 0.520387 0.918858 10.50000 -1.50000 H71E 2 0.452408 0.499544 0.884797 10.50000 -1.50000 H71F 2 0.437652 0.482124 0.963672 10.50000 -1.50000 AFIX 0 C70 1 0.358930 0.437729 0.887412 10.50000 0.03238 0.01987 = 0.01802 -0.00510 -0.00047 0.00504 AFIX 13 H70 2 0.398532 0.405370 0.892847 10.50000 -1.20000 AFIX 0 C72 1 0.280393 0.426659 0.929801 10.50000 0.06120 0.03263 = 0.01687 -0.00999 0.00950 0.00268 AFIX 137 H72D 2 0.250951 0.393075 0.912202 10.50000 -1.50000 H72E 2 0.240356 0.457698 0.923843 10.50000 -1.50000 H72F 2 0.300555 0.422252 0.979975 10.50000 -1.50000 AFIX 0 C69 1 0.244256 0.601138 0.681997 10.50000 0.02672 0.03304 = 0.07941 0.01947 -0.00246 0.01033 AFIX 137 H69D 2 0.196414 0.627259 0.674761 10.50000 -1.50000 H69E 2 0.285614 0.608523 0.647842 10.50000 -1.50000 H69F 2 0.272875 0.605131 0.730038 10.50000 -1.50000 AFIX 0 C67 1 0.216358 0.553873 0.673615 10.50000 0.01472 0.02233 = 0.01208 -0.00094 0.00932 0.00652 AFIX 13 H67 2 0.235906 0.545771 0.626315 10.50000 -1.20000 AFIX 0 PART 0 PART -1 O2 5 0.968033 0.495653 0.993469 10.50000 0.03648 0.03691 = 0.06615 -0.00765 0.00010 -0.00162 C1A 1 0.967911 0.399272 0.962934 10.50000 0.04861 0.04203 = 0.03798 0.01222 0.00229 0.00039 AFIX 137 H1AA 2 0.918065 0.395877 0.989912 10.50000 -1.50000 H1AB 2 1.001987 0.365437 0.967753 10.50000 -1.50000 H1AC 2 0.948063 0.405446 0.913017 10.50000 -1.50000 AFIX 0 C1B 1 1.022901 0.447222 0.990911 10.50000 0.04595 0.05356 = 0.03943 -0.00029 0.00224 -0.00150 AFIX 23 H1BA 2 1.050764 0.438704 1.038791 10.50000 -1.20000 H1BB 2 1.068568 0.454304 0.959690 10.50000 -1.20000 AFIX 0 C1C 1 1.014797 0.546563 1.011896 10.50000 0.04764 0.05095 = 0.03658 0.01010 -0.00273 -0.00495 AFIX 23 H1CA 2 1.052727 0.555611 0.974986 10.50000 -1.20000 H1CB 2 1.051216 0.541910 1.057289 10.50000 -1.20000 AFIX 0 C1D 1 0.949413 0.593694 1.018301 10.50000 0.06112 0.04164 = 0.04944 0.00252 0.00176 -0.00501 AFIX 137 H1DA 2 0.909165 0.583274 1.052176 10.50000 -1.50000 H1DB 2 0.917414 0.600525 0.972064 10.50000 -1.50000 H1DC 2 0.980309 0.627090 1.034712 10.50000 -1.50000 AFIX 0 PART 0 H2 2 0.494133 0.396046 0.723711 11.00000 0.01844 H1 2 0.827736 0.326657 0.694582 11.00000 0.02213 HKLF 4 REM TriPPNH2UI in P2(1)/n REM R1 = 0.0268 for 13702 Fo > 4sig(Fo) and 0.0401 for all 16801 data REM 811 parameters refined using 81 restraints END WGHT 0.0244 4.5652 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.705, deepest hole -0.540, 1-sigma level 0.082 Q1 1 0.6426 0.3930 0.6661 11.00000 0.05 0.71 Q2 1 0.6561 0.4014 0.6848 11.00000 0.05 0.70 Q3 1 0.6582 0.3197 0.6857 11.00000 0.05 0.70 Q4 1 0.6659 0.3500 0.6372 11.00000 0.05 0.61 Q5 1 0.0805 0.5820 0.6403 11.00000 0.05 0.54 Q6 1 0.5998 0.3278 0.5091 11.00000 0.05 0.54 Q7 1 0.6365 0.3302 0.5371 11.00000 0.05 0.52 Q8 1 0.0779 0.5280 0.6821 11.00000 0.05 0.49 Q9 1 0.5764 0.3689 0.5482 11.00000 0.05 0.49 Q10 1 0.2431 0.5675 0.6320 11.00000 0.05 0.49 Q11 1 0.5433 0.3527 0.5197 11.00000 0.05 0.46 Q12 1 0.6942 0.3353 0.7216 11.00000 0.05 0.45 Q13 1 0.6555 0.3742 0.7415 11.00000 0.05 0.44 Q14 1 0.5983 0.3745 0.6776 11.00000 0.05 0.44 Q15 1 0.6992 0.3679 0.6648 11.00000 0.05 0.43 ; _shelx_res_checksum 76206 _shelx_hkl_file ; 2 0 0 3.29 0.24 -2 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5.09 -7 -7 0 252.16 5.36 -7 7 0 243.64 5.16 -7 7 0 250.35 5.13 7 7 0 247.27 5.23 7 7 0 258.60 5.12 -8 -7 0 9.86 0.96 8 -7 0 9.52 0.89 8 -7 0 8.28 0.77 8 7 0 8.72 0.87 -8 7 0 9.80 0.88 -8 7 0 10.83 0.87 8 7 0 10.33 0.79 -9 -7 0 3.18 0.67 9 -7 0 2.89 0.60 9 -7 0 2.60 0.56 9 7 0 2.04 0.61 -9 7 0 3.45 0.63 9 7 0 2.25 0.55 -9 7 0 2.68 0.58 -10 -7 0 0.32 0.54 10 -7 0 0.18 0.45 10 -7 0 -0.09 0.41 10 7 0 -0.21 0.36 10 7 0 0.74 0.54 -10 7 0 -0.22 0.48 -10 7 0 -0.45 0.39 11 -7 0 11.54 1.10 -11 -7 0 11.30 1.26 11 -7 0 12.18 1.11 11 7 0 10.51 1.16 -11 7 0 13.01 1.16 -11 7 0 10.08 1.07 11 7 0 10.85 0.98 12 -7 0 1.68 0.64 12 -7 0 2.12 0.71 -12 -7 0 1.53 0.70 12 7 0 1.66 0.62 -12 7 0 0.57 0.58 -12 7 0 2.46 0.69 12 7 0 1.55 0.70 13 -7 0 23.46 1.55 -13 -7 0 22.68 1.68 13 7 0 21.70 1.77 -13 7 0 20.43 1.42 13 7 0 21.64 1.39 -13 7 0 24.67 1.65 14 -7 0 12.30 1.41 -14 -7 0 10.17 1.36 14 7 0 12.76 1.56 14 7 0 12.08 1.25 -14 7 0 12.02 1.34 15 -7 0 12.25 1.44 -15 -7 0 12.38 1.61 -15 7 0 13.32 1.55 15 7 0 11.23 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3.21 0.48 3 -10 0 48.71 1.67 3 -10 0 52.31 1.13 -3 -10 0 45.82 1.56 -3 -10 0 50.14 1.42 3 10 0 50.82 1.61 3 10 0 50.00 1.35 -3 10 0 50.56 1.53 -3 10 0 47.04 1.58 4 -10 0 287.45 5.84 -4 -10 0 290.02 5.31 4 -10 0 291.62 5.12 -4 -10 0 278.52 5.72 -4 10 0 283.79 5.69 4 10 0 281.67 5.65 -4 10 0 289.30 5.57 4 10 0 281.62 5.41 -5 -10 0 79.77 1.83 5 -10 0 80.67 2.34 5 -10 0 76.71 1.82 -5 -10 0 79.77 2.31 5 10 0 77.97 2.07 5 10 0 76.73 2.15 -5 10 0 77.10 2.24 -5 10 0 74.99 2.11 -6 -10 0 73.40 1.67 -6 -10 0 72.55 2.25 6 -10 0 72.57 2.26 6 -10 0 72.40 1.85 -6 10 0 71.74 2.08 6 10 0 71.76 2.09 6 10 0 67.80 2.03 -6 10 0 72.60 2.19 -7 -10 0 6.34 0.82 -7 -10 0 5.78 0.45 7 -10 0 4.26 0.69 7 -10 0 5.40 0.59 7 10 0 4.90 0.67 -7 10 0 5.16 0.69 7 10 0 5.48 0.67 -7 10 0 5.57 0.73 -8 -10 0 14.66 1.12 8 -10 0 13.51 1.17 8 -10 0 14.27 0.89 8 10 0 13.28 0.98 -8 10 0 13.65 1.02 -8 10 0 13.75 1.03 8 10 0 14.10 1.07 9 -10 0 33.91 1.67 -9 -10 0 35.47 1.73 9 -10 0 37.75 1.51 9 10 0 36.60 1.58 9 10 0 35.53 1.66 -9 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1.47 0 -11 0 -0.35 0.27 0 11 0 -0.31 0.30 0 11 0 -0.21 0.29 -1 -11 0 112.12 2.68 -1 -11 0 111.03 2.72 1 -11 0 111.49 2.77 1 11 0 114.31 2.20 1 11 0 112.79 2.78 -1 11 0 111.88 2.64 -1 11 0 117.18 2.84 -2 -11 0 4.17 0.53 -2 -11 0 4.39 0.59 2 -11 0 3.26 0.55 -2 11 0 3.50 0.50 2 11 0 4.55 0.62 2 11 0 4.46 0.40 -2 11 0 3.41 0.56 3 -11 0 259.40 4.53 3 -11 0 258.14 5.42 -3 -11 0 260.72 5.30 -3 -11 0 256.55 4.98 3 11 0 261.65 4.86 -3 11 0 254.41 5.11 3 11 0 260.35 5.27 -3 11 0 256.61 5.30 4 -11 0 6.91 0.77 -4 -11 0 7.40 0.79 4 -11 0 7.65 0.44 -4 -11 0 6.89 0.58 -4 11 0 7.74 0.80 -4 11 0 6.98 0.70 4 11 0 6.60 0.61 4 11 0 8.70 0.81 5 -11 0 6.50 0.49 -5 -11 0 6.16 0.76 5 -11 0 5.54 0.76 -5 -11 0 6.47 0.54 5 11 0 7.25 0.68 -5 11 0 7.86 0.83 -5 11 0 6.08 0.66 5 11 0 5.94 0.68 -6 -11 0 0.43 0.47 6 -11 0 -0.04 0.25 -6 -11 0 0.54 0.27 6 -11 0 -0.15 0.40 6 11 0 0.61 0.39 -6 11 0 0.71 0.40 -6 11 0 -0.16 0.38 6 11 0 0.42 0.35 7 -11 0 109.98 2.61 -7 -11 0 105.19 3.06 7 -11 0 114.28 3.16 -7 11 0 110.00 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18.06 0.96 -5 14 0 13.86 1.07 -5 14 0 15.64 1.04 -6 -14 0 97.41 2.97 6 -14 0 97.32 3.02 -6 -14 0 100.38 2.45 -6 14 0 105.86 3.02 6 14 0 101.19 2.92 6 14 0 99.51 2.63 -6 14 0 102.56 2.82 -7 -14 0 1.35 0.68 7 -14 0 0.72 0.56 7 14 0 1.10 0.49 7 14 0 0.93 0.57 -7 14 0 1.30 0.62 -7 14 0 0.90 0.52 8 -14 0 14.42 1.34 -8 -14 0 14.52 1.34 8 14 0 16.51 1.17 -8 14 0 15.35 1.29 8 14 0 15.45 1.31 -8 14 0 15.55 1.18 9 -14 0 19.01 1.51 -9 -14 0 20.58 1.55 -9 14 0 19.58 1.41 9 14 0 19.68 1.37 9 14 0 19.11 1.33 -9 14 0 17.68 1.30 10 -14 0 12.64 1.42 -10 -14 0 12.47 1.47 -10 14 0 14.05 1.33 10 14 0 13.06 1.28 10 14 0 15.84 1.41 -10 14 0 12.18 1.25 -11 -14 0 3.44 0.92 11 -14 0 4.09 1.01 -11 14 0 5.40 1.01 11 14 0 4.34 0.92 11 14 0 2.58 0.77 -11 14 0 5.28 1.01 12 -14 0 2.31 0.91 -12 -14 0 3.32 0.98 -12 14 0 2.65 0.89 12 14 0 3.75 0.90 -12 14 0 3.37 0.91 12 14 0 2.43 0.91 -13 -14 0 0.05 0.76 13 -14 0 -0.92 0.71 13 14 0 -0.44 0.67 13 14 0 -0.46 0.76 -13 14 0 0.10 0.77 14 -14 0 -0.17 0.83 -14 -14 0 1.34 1.02 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2.20 6 15 0 55.10 2.11 7 -15 0 64.33 2.49 -7 -15 0 69.79 2.51 7 15 0 69.88 2.21 -7 15 0 62.77 2.24 7 15 0 66.63 2.37 -7 15 0 64.18 2.40 -8 -15 0 31.61 1.85 8 -15 0 27.34 1.69 -8 15 0 31.05 1.65 -8 15 0 32.63 1.60 8 15 0 29.18 1.60 8 15 0 30.42 1.52 9 -15 0 3.29 0.89 -9 -15 0 2.67 0.84 9 15 0 1.82 0.71 -9 15 0 2.40 0.71 -9 15 0 1.08 0.71 9 15 0 3.73 0.81 10 -15 0 4.24 0.99 -10 -15 0 4.79 1.10 10 15 0 3.91 0.90 -10 15 0 3.84 0.93 10 15 0 4.95 0.92 -10 15 0 1.93 0.76 -11 -15 0 10.24 1.33 11 -15 0 9.99 1.35 -11 15 0 9.03 1.18 11 15 0 9.90 1.19 11 15 0 8.83 1.18 -11 15 0 8.65 1.14 12 -15 0 2.22 0.91 -12 -15 0 1.85 0.88 -12 15 0 1.62 0.84 -12 15 0 2.62 0.87 12 15 0 1.00 0.79 12 15 0 0.82 0.79 13 -15 0 16.77 1.71 -13 -15 0 19.05 1.89 13 15 0 18.80 1.67 13 15 0 18.61 1.79 -13 15 0 19.11 1.75 -14 -15 0 1.89 1.14 14 -15 0 -0.13 0.90 14 15 0 1.62 1.07 14 15 0 2.04 0.93 -15 -15 0 8.45 1.52 15 15 0 6.79 1.43 -16 -15 0 2.58 1.22 16 15 0 3.27 1.30 -17 -15 0 2.77 1.27 17 15 0 2.37 1.30 0 -16 0 7.27 0.90 0 -16 0 7.03 0.84 0 16 0 5.74 0.82 0 16 0 8.39 0.91 -1 -16 0 156.96 3.83 1 -16 0 150.21 3.87 -1 -16 0 159.15 3.82 -1 16 0 149.59 3.90 -1 16 0 153.63 3.72 1 16 0 158.37 3.95 -2 -16 0 4.68 0.73 -2 -16 0 3.78 0.66 2 -16 0 3.83 0.70 -2 16 0 3.31 0.60 2 16 0 4.09 0.72 -2 16 0 4.60 0.78 3 -16 0 56.54 2.18 -3 -16 0 59.00 2.09 -3 -16 0 55.32 1.90 3 16 0 55.37 2.12 -3 16 0 56.46 1.96 -3 16 0 55.20 2.12 -4 -16 0 0.72 0.52 -4 -16 0 1.53 0.46 4 -16 0 0.71 0.54 -4 16 0 0.17 0.45 -4 16 0 1.58 0.63 4 16 0 0.95 0.51 -5 -16 0 122.96 3.00 -5 -16 0 116.32 3.38 5 -16 0 116.19 3.46 -5 16 0 115.99 3.41 5 16 0 123.60 3.39 -5 16 0 119.66 3.21 6 -16 0 5.03 0.90 -6 -16 0 5.14 0.93 6 16 0 5.37 0.71 -6 16 0 5.51 0.83 -6 16 0 5.14 0.90 6 16 0 5.84 0.93 -7 -16 0 2.97 0.82 7 -16 0 3.04 0.89 -7 16 0 2.32 0.67 -7 16 0 2.04 0.67 7 16 0 2.30 0.61 7 16 0 2.30 0.66 -8 -16 0 0.96 0.64 8 -16 0 -0.33 0.66 8 16 0 0.27 0.53 -8 16 0 -0.39 0.54 8 16 0 0.88 0.65 -8 16 0 0.23 0.62 -9 -16 0 72.14 2.81 9 -16 0 75.77 2.92 -9 16 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11.48 1.35 1 -22 0 9.64 1.18 -1 22 0 11.12 1.39 1 22 0 12.31 1.50 -2 -22 0 2.86 0.84 2 -22 0 3.45 0.98 -2 -22 0 2.07 0.85 -2 22 0 3.33 0.86 2 22 0 3.17 0.93 -2 22 0 1.60 0.79 -3 -22 0 3.81 0.85 3 -22 0 3.04 0.99 -3 -22 0 4.24 0.95 3 22 0 4.45 1.07 -3 22 0 4.68 0.94 -3 22 0 2.25 0.87 4 -22 0 26.71 2.00 -4 -22 0 26.77 1.89 -4 -22 0 24.46 1.67 4 22 0 27.90 1.88 -4 22 0 27.50 1.87 -4 22 0 27.97 1.75 -5 -22 0 6.46 1.21 5 -22 0 5.81 1.16 -5 22 0 6.95 1.24 5 22 0 9.44 1.41 -5 22 0 6.98 1.10 6 -22 0 58.66 2.78 -6 -22 0 58.62 2.75 6 22 0 65.98 2.83 -6 22 0 62.10 2.52 -6 22 0 57.53 2.81 -7 -22 0 0.57 0.83 7 -22 0 0.38 0.84 7 22 0 1.07 0.84 -7 22 0 0.69 0.94 -7 22 0 0.34 0.73 -8 -22 0 14.06 1.64 8 -22 0 17.93 1.96 -8 22 0 13.28 1.62 8 22 0 14.58 1.62 -9 -22 0 1.26 0.97 9 -22 0 1.33 1.06 9 22 0 2.03 0.99 -9 22 0 1.77 1.00 10 -22 0 7.09 1.41 -10 -22 0 10.05 1.58 10 22 0 10.89 1.57 -10 22 0 11.28 1.53 -11 -22 0 -1.43 0.79 11 -22 0 -1.18 1.03 -11 22 0 1.66 1.00 11 22 0 1.17 1.03 12 -22 0 4.50 1.42 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67.36 1.72 3 5 -3 68.45 1.60 -3 5 3 70.10 1.41 -3 5 3 66.02 1.77 2 -5 -3 43.91 1.14 -2 -5 3 44.69 1.09 2 5 -3 41.84 1.21 -2 5 3 44.53 1.30 2 5 -3 42.11 1.06 2 5 -3 44.04 1.23 1 -5 -3 1.03 0.27 -1 -5 3 1.39 0.25 -1 5 3 1.59 0.32 1 5 -3 1.52 0.31 1 5 -3 1.12 0.24 1 5 -3 1.38 0.19 0 -5 3 70.81 1.68 0 -5 -3 72.07 1.72 0 -5 -3 74.88 1.51 0 5 3 72.27 1.61 0 5 3 72.43 1.70 0 5 -3 70.52 1.62 0 5 -3 71.62 1.72 1 -5 3 136.31 2.86 -1 -5 -3 139.89 2.80 1 -5 3 140.68 2.50 -1 -5 -3 138.07 2.69 1 5 3 138.97 2.75 1 5 3 137.39 2.73 -1 5 -3 131.21 2.82 -1 5 -3 136.11 2.68 2 -5 3 0.45 0.17 -2 -5 -3 0.31 0.22 -2 -5 -3 0.44 0.21 2 -5 3 1.42 0.33 -2 5 -3 0.41 0.25 -2 5 -3 0.38 0.18 2 5 3 0.65 0.23 2 5 3 0.58 0.21 -3 -5 -3 86.19 2.05 -3 -5 -3 85.03 1.92 3 -5 3 88.57 1.86 3 -5 3 87.49 2.14 3 5 3 86.03 2.04 3 5 3 87.13 1.89 -3 5 -3 82.49 2.09 -3 5 -3 85.61 1.83 4 -5 3 4.06 0.50 -4 -5 -3 4.62 0.42 4 -5 3 5.28 0.46 -4 -5 -3 4.38 0.50 4 5 3 3.94 0.49 -4 5 -3 4.70 0.41 4 5 3 4.62 0.42 -4 5 -3 4.11 0.54 -5 -5 -3 34.46 1.32 5 -5 3 37.85 1.20 5 -5 3 33.98 1.29 -5 -5 -3 34.52 1.05 5 5 3 36.00 1.07 -5 5 -3 35.06 1.34 -5 5 -3 37.01 1.07 5 5 3 35.02 1.28 6 -5 3 9.52 0.68 -6 -5 -3 10.04 0.59 6 -5 3 10.40 0.76 -6 -5 -3 10.77 0.80 6 5 3 9.87 0.76 -6 5 -3 10.20 0.91 -6 5 -3 9.91 0.61 6 5 3 9.49 0.59 7 -5 3 354.47 6.94 -7 -5 -3 355.25 6.49 -7 -5 -3 354.56 7.14 7 -5 3 364.80 6.88 7 5 3 349.27 7.03 -7 5 -3 366.63 6.59 -7 5 -3 359.52 7.17 7 5 3 361.90 6.57 -8 -5 -3 26.93 1.37 8 -5 3 29.49 1.33 -8 -5 -3 29.49 1.03 8 -5 3 25.33 1.20 -8 5 -3 25.12 1.04 -8 5 -3 25.78 1.33 8 5 3 27.02 1.34 8 5 3 27.74 1.08 -9 -5 -3 3.84 0.49 9 -5 3 4.22 0.66 9 -5 3 3.35 0.63 -9 -5 -3 5.09 0.79 9 5 3 5.21 0.59 9 5 3 3.98 0.71 -9 5 -3 4.66 0.58 -9 5 -3 3.97 0.70 10 -5 3 8.17 0.91 10 -5 3 10.46 1.09 -10 -5 -3 8.72 1.07 -10 5 -3 10.88 1.11 10 5 3 9.04 0.81 10 5 3 10.10 1.07 -10 5 -3 9.59 0.83 -11 -5 -3 190.55 4.88 11 -5 3 193.42 4.67 11 -5 3 189.47 4.50 11 5 3 193.65 4.23 11 5 3 184.12 4.76 -11 5 -3 206.68 4.94 12 -5 3 5.09 0.85 -12 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14 -4 6.16 0.84 -7 14 -4 7.52 1.06 -8 -14 -4 196.25 4.95 8 -14 4 201.90 5.09 -8 14 -4 195.86 4.93 8 14 4 194.92 4.57 -8 14 -4 194.01 4.53 8 14 4 187.28 4.71 9 -14 4 20.52 1.57 -9 -14 -4 23.81 1.70 9 14 4 22.99 1.57 -9 14 -4 21.76 1.80 9 14 4 20.52 1.33 10 -14 4 3.20 0.92 -10 -14 -4 1.66 0.82 10 14 4 3.09 0.78 10 14 4 0.33 0.63 -10 14 -4 3.12 0.95 11 -14 4 2.98 0.88 -11 -14 -4 1.70 0.86 -11 14 -4 4.11 1.08 11 14 4 2.79 0.95 12 -14 4 46.60 2.50 -12 -14 -4 51.20 2.60 -12 14 -4 52.68 2.61 12 14 4 47.02 2.39 -13 -14 -4 5.00 1.27 13 -14 4 2.99 1.04 -13 14 -4 4.18 1.19 13 14 4 7.30 1.39 14 -14 4 35.25 2.31 -14 -14 -4 38.44 2.62 -14 14 -4 37.31 2.38 14 14 4 36.09 2.36 -15 -14 -4 -0.01 1.07 15 -14 4 -1.58 0.79 15 14 4 -0.44 0.93 -15 14 -4 -1.37 0.82 -16 -14 -4 10.46 1.78 16 14 4 8.31 1.66 -16 14 -4 10.14 1.77 -17 -14 -4 -1.83 1.14 -17 14 -4 0.50 1.19 17 14 4 0.12 1.23 -17 -15 4 58.08 3.27 17 15 -4 50.60 3.05 17 15 -4 51.34 2.90 -16 -15 4 17.01 1.95 -16 15 4 14.17 1.81 16 15 -4 16.67 1.87 16 15 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11 -15 4 68.09 2.89 -11 -15 -4 63.72 2.85 -11 15 -4 71.28 2.97 11 15 4 70.80 2.87 11 15 4 69.59 3.58 -12 -15 -4 0.44 0.86 12 -15 4 3.05 1.02 12 15 4 2.20 0.89 -12 15 -4 0.14 0.82 -13 -15 -4 -0.23 0.93 13 -15 4 0.87 0.91 -13 15 -4 1.06 0.99 13 15 4 0.64 0.92 -14 -15 -4 4.47 1.27 14 -15 4 6.59 1.35 14 15 4 5.06 1.24 -14 15 -4 6.63 1.33 15 -15 4 19.01 2.03 -15 -15 -4 19.25 2.19 -15 15 -4 18.22 1.95 15 15 4 19.06 2.02 -16 -15 -4 10.01 1.79 16 15 4 10.70 1.73 -16 15 -4 12.71 1.85 -17 -15 -4 3.61 1.80 -17 15 -4 3.30 1.43 17 15 4 0.87 1.27 -17 -16 4 17.65 2.11 17 16 -4 16.03 1.91 17 16 -4 17.88 2.10 -16 -16 4 2.13 1.25 -16 16 4 1.29 1.34 16 16 -4 0.44 0.99 16 16 -4 -0.31 0.96 -15 -16 4 33.87 2.52 -15 16 4 31.94 2.42 15 16 -4 27.74 2.24 15 16 -4 32.44 2.39 14 -16 -4 -0.66 0.85 -14 -16 4 2.21 1.20 14 16 -4 0.60 0.92 14 16 -4 3.10 1.04 -14 16 4 1.80 1.08 -13 -16 4 78.19 3.33 13 -16 -4 78.77 3.25 -13 16 4 78.97 3.33 13 16 -4 84.90 3.22 13 16 -4 75.99 3.10 12 -16 -4 -0.27 0.77 -12 -16 4 2.18 1.00 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0.98 0 2 10 18.57 0.84 0 2 10 16.48 0.99 0 2 -10 17.64 1.02 0 2 -10 16.99 0.89 1 -2 10 118.11 2.49 1 -2 10 117.38 2.91 -1 -2 -10 117.03 2.69 -1 -2 -10 114.62 2.99 -1 2 -10 112.76 2.80 1 2 10 120.33 3.00 -1 2 -10 116.40 3.00 1 2 10 117.39 2.55 -2 -2 -10 3.82 0.57 -2 -2 -10 2.78 0.58 2 -2 10 3.87 0.37 2 -2 10 3.53 0.56 -2 2 -10 3.16 0.59 2 2 10 3.85 0.40 2 2 10 3.51 0.63 -2 2 -10 4.24 0.63 -3 -2 -10 83.88 2.34 -3 -2 -10 79.52 2.38 3 -2 10 78.29 2.28 -3 2 -10 83.37 2.49 3 2 10 84.15 1.74 -3 2 -10 81.29 2.38 3 2 10 78.17 2.37 4 -2 10 18.02 1.03 -4 -2 -10 16.14 1.06 -4 -2 -10 14.39 1.01 4 2 10 15.89 1.12 -4 2 -10 16.50 1.09 -4 2 -10 17.99 1.19 -5 -2 -10 189.01 4.38 -5 -2 -10 186.13 4.33 5 -2 10 185.55 4.28 -5 2 -10 177.79 4.39 -5 2 -10 185.94 4.38 5 2 10 184.13 4.33 6 -2 10 5.41 0.80 -6 -2 -10 4.86 0.78 -6 -2 -10 3.58 0.69 -6 2 -10 5.41 0.89 6 2 10 4.42 0.80 -6 2 -10 4.98 0.79 -7 -2 -10 0.49 0.49 7 -2 10 0.81 0.59 -7 -2 -10 0.78 0.62 -7 2 -10 0.47 0.56 -7 2 -10 1.04 0.58 7 2 10 1.41 0.58 -8 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1.30 -19 -3 10 22.19 2.33 19 -3 -10 27.03 2.63 -19 3 10 33.66 2.91 19 3 -10 31.27 2.93 18 -3 -10 3.46 1.44 -18 -3 10 3.45 1.28 -18 3 10 4.03 1.33 18 3 -10 2.66 1.24 17 -3 -10 16.04 2.02 -17 -3 10 14.80 1.93 17 3 -10 15.23 1.88 -17 3 10 13.72 1.90 16 -3 -10 12.38 1.69 -16 -3 10 15.02 1.80 16 3 -10 14.52 1.78 -16 3 10 16.33 1.91 15 -3 -10 89.40 3.49 -15 -3 10 87.04 3.53 15 3 -10 91.68 3.66 -15 3 10 84.62 3.49 -14 -3 10 22.86 2.08 14 -3 -10 19.18 1.83 14 3 -10 20.68 1.94 -14 3 10 23.80 2.07 13 -3 -10 10.91 1.37 -13 -3 10 13.29 1.57 13 3 -10 12.32 1.45 -13 3 10 12.95 1.60 -12 -3 10 1.17 0.82 12 -3 -10 0.77 0.77 -12 3 10 0.81 0.83 12 3 -10 0.68 0.69 -11 -3 10 80.51 2.54 -11 -3 10 78.71 2.90 11 -3 -10 84.07 2.96 -11 3 10 80.39 2.98 11 3 -10 75.61 2.81 10 -3 -10 45.91 2.08 -10 -3 10 49.58 1.80 -10 3 10 49.14 2.22 10 3 -10 45.63 2.12 9 -3 -10 38.27 1.54 9 -3 -10 38.09 1.80 -9 -3 10 36.34 1.85 -9 -3 10 38.66 1.49 9 3 -10 37.87 1.84 8 -3 -10 0.90 0.44 -8 -3 10 0.00 0.46 8 -3 -10 0.25 0.53 -8 -3 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3.36 0.47 1 -3 -10 2.85 0.58 1 3 -10 2.77 0.55 -1 3 10 2.29 0.50 -1 3 10 2.75 0.45 1 3 -10 2.72 0.45 1 3 -10 2.94 0.49 1 3 -10 2.38 0.51 0 -3 -10 8.17 0.57 0 -3 10 8.36 0.61 0 -3 -10 8.16 0.80 0 -3 10 7.07 0.69 0 3 -10 10.01 0.90 0 3 -10 7.42 0.70 0 3 10 7.99 0.62 0 3 10 8.31 0.81 -1 -3 -10 47.52 1.73 1 -3 10 50.19 1.65 1 -3 10 48.40 1.32 -1 -3 -10 47.14 1.44 -1 3 -10 44.57 1.58 1 3 10 43.71 1.65 -1 3 -10 44.54 1.69 1 3 10 49.08 1.39 2 -3 10 39.28 1.46 -2 -3 -10 36.14 1.51 2 -3 10 37.65 1.05 -2 -3 -10 35.77 1.33 2 3 10 39.28 1.54 -2 3 -10 39.67 1.59 2 3 10 38.67 1.14 -2 3 -10 38.79 1.50 3 -3 10 111.17 2.83 -3 -3 -10 112.98 2.85 -3 -3 -10 113.94 2.99 -3 3 -10 114.78 3.07 -3 3 -10 114.17 3.00 3 3 10 115.17 2.33 3 3 10 108.38 2.95 -4 -3 -10 16.68 1.11 4 -3 10 14.88 1.02 -4 -3 -10 16.97 1.07 4 3 10 19.16 1.16 -4 3 -10 17.57 1.13 -4 3 -10 18.28 1.23 5 -3 10 52.52 1.87 -5 -3 -10 51.63 1.92 -5 -3 -10 53.08 1.95 -5 3 -10 51.88 1.98 5 3 10 51.31 1.93 -5 3 -10 54.35 2.07 6 -3 10 64.19 2.19 -6 -3 -10 66.12 2.27 -6 -3 -10 64.59 2.23 6 3 10 65.43 2.28 -6 3 -10 64.34 2.30 -6 3 -10 63.77 2.41 -7 -3 -10 211.63 4.88 7 -3 10 209.21 4.88 -7 -3 -10 210.82 5.08 7 3 10 212.71 5.03 -7 3 -10 212.23 5.02 -7 3 -10 214.91 5.19 8 -3 10 15.60 1.19 -8 -3 -10 14.42 1.38 -8 -3 -10 16.75 1.37 -8 3 -10 11.42 1.26 8 3 10 16.49 1.46 -8 3 -10 15.69 1.42 -9 -3 -10 9.14 1.06 -9 -3 -10 9.15 1.21 9 -3 10 12.20 1.24 9 3 10 9.06 1.13 -9 3 -10 11.97 1.37 -9 3 -10 13.44 1.34 10 -3 10 19.63 1.53 -10 -3 -10 22.03 1.66 10 -3 10 19.94 1.45 -10 -3 -10 22.30 1.49 -10 3 -10 22.65 1.82 10 3 10 21.34 1.68 11 -3 10 130.99 3.91 -11 -3 -10 132.37 3.79 11 -3 10 135.23 3.96 -11 -3 -10 136.17 4.29 11 3 10 136.97 4.16 -11 3 -10 129.23 4.20 12 -3 10 24.03 1.86 12 -3 10 26.68 1.81 -12 -3 -10 29.95 2.08 12 3 10 30.54 1.97 -12 3 -10 28.87 2.17 13 -3 10 16.22 1.63 13 -3 10 14.21 1.67 -13 -3 -10 17.43 1.91 -13 3 -10 19.82 2.08 13 3 10 17.89 1.87 14 -3 10 1.47 1.00 -14 -3 -10 1.09 1.20 -14 3 -10 -0.09 1.10 14 3 10 2.02 1.12 15 -3 10 19.91 2.07 -15 -3 -10 17.04 2.00 15 3 10 17.88 2.01 -15 3 -10 15.48 1.95 -16 -3 -10 13.12 2.09 16 -3 10 15.13 1.87 -16 3 -10 15.50 2.02 16 3 10 14.51 1.92 -17 -3 -10 16.23 2.32 17 -3 10 18.10 1.99 17 3 10 17.00 2.06 -17 3 -10 18.59 2.30 19 -4 -10 0.98 1.11 -19 -4 10 4.36 1.49 19 4 -10 1.80 1.28 -19 4 10 2.19 1.33 -18 -4 10 51.47 2.99 18 -4 -10 54.77 3.05 -18 4 10 56.67 3.23 18 4 -10 51.62 3.19 17 -4 -10 4.60 1.25 -17 -4 10 3.19 1.37 -17 4 10 3.84 1.23 17 4 -10 5.21 1.44 -16 -4 10 27.17 2.16 16 -4 -10 24.30 2.26 16 4 -10 24.73 2.33 -16 4 10 29.33 2.33 15 -4 -10 0.06 0.95 -15 -4 10 -0.30 0.94 15 4 -10 0.58 0.90 -15 4 10 -0.42 0.78 14 -4 -10 25.07 1.87 -14 -4 10 25.66 2.04 -14 4 10 26.66 2.09 14 4 -10 29.77 2.05 -13 -4 10 12.56 1.48 13 -4 -10 15.33 1.58 13 4 -10 15.09 1.67 -13 4 10 17.01 1.67 12 -4 -10 87.29 3.18 -12 -4 10 87.35 2.82 -12 -4 10 87.12 3.20 -12 4 10 86.45 3.22 12 4 -10 90.92 3.26 -11 -4 10 0.76 0.72 -11 -4 10 1.34 0.61 11 -4 -10 1.07 0.75 11 4 -10 -1.11 0.52 -11 4 10 1.40 0.76 -10 -4 10 1.21 0.51 10 -4 -10 1.14 0.65 -10 -4 10 0.23 0.58 -10 4 10 1.08 0.72 10 4 -10 1.15 0.69 9 -4 -10 6.69 0.94 -9 -4 10 7.18 0.99 -9 -4 10 7.49 0.80 9 -4 -10 7.22 0.84 -9 4 10 9.68 1.17 9 4 -10 7.94 1.02 8 -4 -10 72.14 2.51 -8 -4 10 71.18 2.13 -8 -4 10 77.49 2.58 8 -4 -10 70.24 2.22 8 4 -10 71.50 2.42 -8 4 10 72.93 2.55 8 4 -10 68.99 2.47 7 -4 -10 14.83 1.14 7 -4 -10 15.36 1.02 -7 -4 10 13.90 0.92 -7 4 10 13.11 1.18 7 4 -10 13.02 1.16 7 4 -10 16.46 1.21 7 4 -10 15.62 0.87 -6 -4 10 15.98 0.91 6 -4 -10 17.04 1.11 6 -4 -10 17.75 1.07 6 4 -10 15.42 1.08 -6 4 10 17.48 1.13 6 4 -10 16.52 1.06 6 4 -10 14.92 0.87 -5 -4 10 0.43 0.34 5 -4 -10 0.64 0.43 5 -4 -10 0.39 0.39 5 4 -10 0.31 0.33 -5 4 10 0.12 0.42 5 4 -10 0.49 0.44 5 4 -10 1.08 0.48 4 -4 -10 7.70 0.81 4 -4 -10 9.80 0.95 4 4 -10 8.00 0.71 4 4 -10 9.06 0.81 4 4 -10 8.75 0.85 4 4 -10 8.47 0.83 -4 4 10 9.33 0.92 3 -4 -10 2.02 0.49 3 -4 -10 1.43 0.46 3 4 -10 1.62 0.45 3 4 -10 1.75 0.45 -3 4 10 2.13 0.50 3 4 -10 2.11 0.45 3 4 -10 2.19 0.50 2 -4 -10 21.83 0.64 2 -4 -10 21.37 1.17 2 -4 -10 22.32 1.15 2 4 -10 22.16 1.13 2 4 -10 22.52 1.12 2 4 -10 21.45 1.01 2 4 -10 21.41 1.03 -2 4 10 21.05 1.05 1 -4 -10 60.74 1.99 1 -4 -10 60.16 1.42 1 -4 -10 62.01 1.99 1 4 -10 59.78 1.74 -1 4 10 58.90 1.96 -1 4 10 60.72 1.80 1 4 -10 59.80 1.80 1 4 -10 59.66 1.94 1 4 -10 60.80 1.88 0 -4 -10 69.74 2.17 0 -4 -10 69.79 1.73 0 -4 10 71.00 2.04 0 4 -10 73.27 2.07 0 4 10 72.94 1.94 0 4 -10 71.45 1.86 0 4 -10 71.08 2.19 -1 -4 -10 26.07 1.30 -1 -4 -10 27.21 1.04 1 -4 10 24.53 1.14 -1 4 -10 25.53 0.94 -1 4 -10 25.91 1.32 1 4 10 26.72 1.27 1 4 10 25.73 1.01 -1 4 -10 24.84 1.19 -2 -4 -10 17.41 1.09 2 -4 10 17.42 0.98 -2 -4 -10 16.77 0.92 -2 4 -10 16.72 1.05 -2 4 -10 17.40 1.13 2 4 10 18.70 0.81 -2 4 -10 16.18 0.70 2 4 10 17.12 1.05 -3 -4 -10 2.94 0.54 -3 -4 -10 3.66 0.68 3 -4 10 2.43 0.49 -3 4 -10 1.83 0.54 -3 4 -10 2.09 0.58 3 4 10 3.03 0.37 3 4 10 2.89 0.62 -4 -4 -10 182.18 4.15 -4 -4 -10 177.50 4.21 4 -4 10 183.73 4.12 4 4 10 181.93 4.28 -4 4 -10 187.05 4.42 -4 4 -10 182.07 4.33 -5 -4 -10 32.25 1.51 -5 -4 -10 32.99 1.52 5 -4 10 31.52 1.40 -5 4 -10 33.62 1.68 -5 4 -10 33.46 1.65 5 4 10 33.71 1.55 -6 -4 -10 30.58 1.55 6 -4 10 27.68 1.41 -6 -4 -10 29.03 1.49 -6 4 -10 30.87 1.58 -6 4 -10 26.09 1.52 6 4 10 29.81 1.53 -7 -4 -10 22.23 1.37 7 -4 10 23.10 1.38 -7 -4 -10 22.24 1.40 7 4 10 21.54 1.47 -7 4 -10 23.12 1.50 -7 4 -10 21.27 1.39 -8 -4 -10 129.21 3.52 8 -4 10 127.57 3.54 -8 -4 -10 127.85 3.77 -8 4 -10 133.71 3.72 -8 4 -10 135.94 3.93 8 4 10 136.65 3.82 9 -4 10 41.52 2.04 -9 -4 -10 39.92 1.84 -9 -4 -10 37.95 2.00 9 -4 10 38.38 1.90 -9 4 -10 45.21 2.20 9 4 10 38.16 2.03 -10 -4 -10 95.56 2.96 -10 -4 -10 89.91 3.31 10 -4 10 93.10 3.05 10 -4 10 94.82 3.15 10 4 10 94.13 3.24 -10 4 -10 92.30 3.35 11 -4 10 6.97 1.14 -11 -4 -10 4.33 0.91 11 -4 10 4.75 0.95 -11 -4 -10 5.11 1.09 -11 4 -10 6.71 1.22 11 4 10 5.50 1.06 12 -4 10 9.50 1.25 -12 -4 -10 9.02 1.38 12 -4 10 14.52 1.55 -12 4 -10 11.17 1.52 12 4 10 10.00 1.36 13 -4 10 4.22 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4.15 1.27 13 5 -14 6.20 1.33 -12 -5 14 112.55 3.93 12 -5 -14 103.86 3.83 12 5 -14 117.02 3.99 -12 5 14 106.37 3.94 -11 -5 14 37.44 2.29 11 -5 -14 36.44 2.17 -11 5 14 38.97 2.36 11 5 -14 37.60 2.14 -10 -5 14 24.25 1.88 10 -5 -14 22.63 1.71 -10 5 14 19.35 1.80 10 5 -14 21.68 1.67 9 -5 -14 1.96 0.74 9 -5 -14 2.81 0.86 -9 -5 14 4.79 1.06 -9 5 14 4.39 1.07 9 5 -14 2.07 0.80 -8 -5 14 98.96 3.33 8 -5 -14 103.96 3.17 8 -5 -14 101.78 3.41 8 5 -14 99.29 3.28 -8 5 14 100.82 3.41 7 -5 -14 12.36 1.24 7 -5 -14 14.09 1.41 -7 -5 14 14.52 1.45 7 5 -14 14.52 1.34 -7 5 14 13.37 1.38 -6 -5 14 129.85 3.73 6 -5 -14 136.09 3.88 6 -5 -14 140.76 3.82 -6 5 14 135.82 3.88 6 5 -14 135.65 3.79 6 5 -14 130.26 3.48 -5 -5 14 0.08 0.47 5 -5 -14 0.40 0.58 -5 -5 14 0.28 0.54 5 -5 -14 0.87 0.59 -5 5 14 1.13 0.64 5 5 -14 -0.07 0.50 5 5 -14 1.12 0.64 4 -5 -14 87.44 2.91 -4 -5 14 91.71 2.78 4 -5 -14 81.93 2.81 4 5 -14 87.85 2.81 4 5 -14 86.03 2.51 4 5 -14 88.21 2.76 -4 5 14 90.52 2.82 -3 -5 14 52.36 1.97 3 -5 -14 52.58 2.20 3 -5 -14 53.44 2.20 -3 5 14 51.43 2.01 3 5 -14 53.20 2.09 3 5 -14 56.27 1.95 3 5 -14 52.20 2.04 2 -5 -14 264.13 5.92 -2 -5 14 261.71 5.46 2 5 -14 247.04 5.41 2 5 -14 256.23 5.66 -2 5 14 243.53 5.49 -2 5 14 253.84 5.83 2 5 -14 253.43 5.75 1 -5 -14 9.97 1.19 -1 -5 14 8.19 0.83 -1 -5 14 8.90 1.00 1 5 -14 10.68 1.02 -1 5 14 10.30 1.11 -1 5 14 11.03 0.99 1 5 -14 10.23 1.11 0 -5 14 0.40 0.46 0 -5 -14 1.29 0.62 0 5 -14 0.87 0.52 0 5 14 0.97 0.46 0 5 14 0.30 0.60 0 5 -14 0.55 0.61 -1 -5 -14 3.17 0.77 1 -5 14 3.11 0.71 -1 5 -14 3.22 0.70 1 5 14 3.27 0.75 -1 5 -14 2.77 0.75 2 -5 14 39.12 1.72 -2 -5 -14 37.26 1.85 -2 5 -14 37.57 1.96 2 5 14 37.66 1.84 -2 5 -14 37.78 1.77 -3 -5 -14 1.85 0.69 3 -5 14 1.57 0.60 -3 5 -14 1.26 0.63 3 5 14 1.55 0.66 -3 5 -14 1.51 0.65 -4 -5 -14 17.06 1.53 -4 -5 -14 12.94 1.20 4 -5 14 16.02 1.35 -4 5 -14 12.70 1.28 4 5 14 16.50 1.50 -4 5 -14 13.65 1.41 -5 -5 -14 25.45 1.72 -5 -5 -14 22.85 1.50 5 -5 14 24.63 1.51 -5 5 -14 26.31 1.75 -5 5 -14 22.94 1.64 5 5 14 28.40 1.74 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17.07 2.27 -7 -2 24 0.52 1.20 -6 -2 24 0.33 1.21 6 -2 -24 0.96 1.19 -6 2 24 2.14 1.26 -5 -2 24 36.16 2.67 5 -2 -24 35.59 2.74 -5 2 24 34.59 2.55 5 2 -24 34.98 4.21 -4 -2 24 4.03 1.36 4 -2 -24 2.38 1.22 4 2 -24 3.72 1.30 -4 2 24 1.40 1.27 -3 -2 24 8.27 1.54 3 -2 -24 6.84 1.69 -3 2 24 7.68 1.61 3 2 -24 5.90 1.51 -2 -2 24 0.04 1.04 2 -2 -24 0.50 1.34 -2 2 24 0.78 1.23 2 2 -24 -1.35 1.03 -1 -2 24 51.72 3.08 1 -2 -24 55.09 3.33 -1 2 24 48.25 3.09 1 2 -24 49.19 3.17 0 -2 -24 5.00 1.57 0 -2 24 0.52 1.13 0 2 -24 1.50 1.30 0 2 24 1.58 1.17 1 -2 24 27.00 2.57 -1 -2 -24 28.30 2.72 1 2 24 25.27 2.42 -1 2 -24 26.02 2.62 -2 -2 -24 -0.04 1.20 2 -2 24 -0.35 1.15 -2 2 -24 1.86 1.45 2 2 24 -0.89 1.15 3 -2 24 19.05 2.29 3 2 24 14.93 2.38 -7 -3 24 12.35 1.83 -6 -3 24 1.73 1.24 6 -3 -24 0.63 1.11 -6 3 24 0.39 1.27 -5 -3 24 0.24 1.07 5 -3 -24 0.32 1.02 -5 3 24 0.89 1.20 4 -3 -24 5.77 1.59 -4 -3 24 6.95 1.56 4 3 -24 9.00 1.61 -4 3 24 7.67 1.69 -3 -3 24 22.45 2.30 3 -3 -24 21.98 2.29 -3 3 24 22.53 2.40 3 3 -24 22.67 2.34 2 -3 -24 17.66 2.18 -2 -3 24 22.93 2.27 2 3 -24 22.57 2.44 -2 3 24 19.68 2.18 1 -3 -24 11.25 1.91 -1 -3 24 11.67 1.80 -1 3 24 9.30 1.68 1 3 -24 12.19 1.90 0 -3 -24 -1.15 1.24 0 -3 24 -0.56 1.10 0 3 -24 -0.54 1.05 0 3 24 -0.21 1.01 -1 -3 -24 28.74 2.68 1 -3 24 36.15 2.72 -1 3 -24 36.39 2.77 1 3 24 37.98 2.85 -2 -3 -24 16.05 2.66 2 -3 24 15.04 2.03 2 3 24 16.01 2.22 -2 3 -24 14.02 2.21 6 -4 -24 21.93 2.44 -6 -4 24 22.47 2.29 -5 -4 24 4.48 1.35 5 -4 -24 2.39 1.37 -5 4 24 2.52 1.22 -4 -4 24 18.22 2.12 4 -4 -24 16.51 2.11 -4 4 24 17.08 2.18 4 4 -24 21.39 2.35 -3 -4 24 1.40 1.20 3 -4 -24 0.41 1.20 -3 4 24 2.18 1.20 3 4 -24 1.38 1.27 -2 -4 24 4.84 1.34 2 -4 -24 2.46 1.40 -2 4 24 7.50 1.65 2 4 -24 3.72 1.50 -1 -4 24 7.03 1.55 1 -4 -24 10.14 1.88 -1 4 24 10.87 1.88 1 4 -24 9.06 1.77 0 -4 -24 87.77 4.09 0 -4 24 98.00 4.00 0 4 24 87.84 4.02 0 4 -24 91.25 4.13 -1 -4 -24 3.44 1.62 1 -4 24 6.96 1.59 1 4 24 4.46 1.48 -1 4 -24 5.71 1.60 2 -4 24 1.21 1.11 2 4 24 1.87 1.42 -2 4 -24 1.64 1.34 -6 -5 24 5.23 1.48 6 -5 -24 4.31 1.50 -5 -5 24 -0.51 0.92 5 -5 -24 -0.54 1.05 -5 5 24 0.35 1.18 4 -5 -24 11.94 1.98 -4 -5 24 7.99 1.44 -4 5 24 9.23 1.69 4 5 -24 7.78 1.71 -3 -5 24 4.46 1.25 3 -5 -24 7.71 1.72 3 5 -24 4.79 1.45 -3 5 24 6.76 1.63 2 -5 -24 52.07 3.26 -2 -5 24 47.04 2.87 2 5 -24 43.80 2.97 -2 5 24 48.58 3.10 -1 -5 24 0.45 1.14 1 -5 -24 1.12 1.33 1 5 -24 -0.33 1.20 -1 5 24 -0.27 1.01 0 -5 24 3.56 1.35 0 -5 -24 2.06 1.32 0 5 -24 2.77 1.43 0 5 24 1.95 1.20 1 -5 24 1.39 1.13 -1 -5 -24 3.67 1.81 -1 5 -24 2.41 1.42 1 5 24 3.94 1.59 2 -5 24 95.41 3.98 -2 5 -24 80.17 6.12 -5 -6 24 33.17 2.55 5 -6 -24 35.49 2.82 -4 -6 24 3.00 1.32 4 -6 -24 4.21 1.49 -4 6 24 0.85 1.31 -3 -6 24 2.59 1.29 3 -6 -24 2.12 1.25 -3 6 24 4.06 1.45 3 6 -24 2.70 1.32 2 -6 -24 5.42 1.53 -2 -6 24 3.11 1.22 2 6 -24 0.85 1.19 -2 6 24 3.96 1.37 1 -6 -24 36.77 3.16 -1 -6 24 35.41 2.61 -1 6 24 27.47 2.61 1 6 -24 37.48 2.92 0 -6 -24 13.81 2.05 0 -6 24 14.64 1.85 0 6 24 12.22 2.23 0 6 -24 17.95 2.28 1 -6 24 40.40 2.73 -1 6 -24 33.80 3.01 4 -7 -24 -1.13 1.17 -4 -7 24 0.85 1.07 3 -7 -24 38.70 2.82 -3 -7 24 40.91 2.74 -3 7 24 28.05 3.98 3 7 -24 37.61 2.85 -2 -7 24 1.26 1.11 2 -7 -24 0.70 1.19 -2 7 24 1.64 1.31 2 7 -24 0.04 1.23 1 -7 -24 23.75 2.74 -1 7 24 19.58 3.55 1 7 -24 21.67 2.49 0 7 -24 0.86 1.16 3 -8 -24 6.25 1.62 3 8 -24 3.71 1.33 2 -8 -24 7.33 2.08 2 8 -24 7.01 1.66 1 8 -24 18.85 2.28 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 89905 _olex2_submission_special_instructions 'No special instructions were received' #===END data_u_nhtripp_2 _audit_creation_date 2018-09-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelxl_version_number 2013-3 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C72 H100 N2 U, C4 H8 O' _chemical_formula_sum 'C76 H108 N2 O U' _chemical_formula_weight 1303.67 _chemical_melting_point ? 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' 'U' 'U' -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz '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, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.0536(13) _cell_length_b 16.8949(12) _cell_length_c 22.7572(16) _cell_angle_alpha 90 _cell_angle_beta 106.9720(10) _cell_angle_gamma 90 _cell_volume 6638.9(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9854 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.218 _cell_measurement_theta_min 2.411 _shelx_estimated_absorpt_T_max 0.754 _shelx_estimated_absorpt_T_min 0.564 _exptl_absorpt_coefficient_mu 2.489 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6490 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0544 before and 0.0449 after correction. The Ratio of minimum to maximum transmission is 0.8704. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'Chunk' _exptl_crystal_F_000 2712 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.12 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_unetI/netI 0.0311 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 39160 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.835 _diffrn_reflns_theta_min 2.359 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7244 _reflns_number_total 7874 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.047 _refine_diff_density_min -0.656 _refine_diff_density_rms 0.099 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 385 _refine_ls_number_reflns 7874 _refine_ls_number_restraints 66 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0274 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+15.6621P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.0708 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C4S-C3S \\sim C3S-C2S \\sim C2S-C1S with sigma of 0.02 O1S-C4S \\sim O1S-C1S with sigma of 0.02 O1S-C3S \\sim O1S-C2S with sigma of 0.04 C3S-C1S \\sim C4S-C2S with sigma of 0.04 3. Uiso/Uaniso restraints and constraints O1S \\sim C4S \\sim C3S \\sim C2S \\sim C1S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C1S) = Uanis(C4S) 4. Rigid body (RIGU) restrains O1S, C4S, C3S, C2S, C1S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: O1S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) 6.a Free rotating group: O1S(C4S,C3S,C2S,C1S) 6.b Ternary CH refined with riding coordinates: C19(H19), C16(H16), C13(H13), C33(H33), C27(H27), C30(H30) 6.c Secondary CH2 refined with riding coordinates: C4S(H4SA,H4SB), C3S(H3SA,H3SB), C2S(H2SA,H2SB), C1S(H1SA,H1SB) 6.d Aromatic/amide H refined with riding coordinates: C3(H3), C11(H11), C24(H24), C5(H5), C9(H9), C26(H26), C4(H4) 6.e Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C17(H17A,H17B, H17C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C29(H29A, H29B,H29C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C32(H32A,H32B,H32C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 U1 U 0.5000 0.40064(2) 0.2500 0.01232(5) Uani 1 2 d S T P . . C1 C 0.40548(14) 0.30685(15) 0.33897(11) 0.0131(5) Uani 1 1 d . . . . . N1 N 0.47008(13) 0.31129(14) 0.31767(10) 0.0151(4) Uani 1 1 d . . . . . C2 C 0.34402(14) 0.35997(15) 0.31361(11) 0.0128(5) Uani 1 1 d . . . . . C10 C 0.38553(15) 0.50113(16) 0.16731(12) 0.0154(5) Uani 1 1 d . . . . . C0BA C 0.52380(16) 0.20448(16) 0.45632(12) 0.0162(5) Uani 1 1 d . . . . . C7 C 0.35501(14) 0.41253(14) 0.26405(12) 0.0127(5) Uani 1 1 d . . . . . C12 C 0.34399(15) 0.37729(16) 0.20442(12) 0.0150(5) Uani 1 1 d . . . . . C3 C 0.27844(15) 0.36009(16) 0.33356(13) 0.0168(5) Uani 1 1 d . . . . . H3 H 0.2380 0.3947 0.3159 0.020 Uiso 1 1 calc R . . . . C23 C 0.44947(16) 0.11622(15) 0.37676(12) 0.0162(5) Uani 1 1 d . . . . . C11 C 0.35570(15) 0.42501(16) 0.15672(12) 0.0153(5) Uani 1 1 d . . . . . H11 H 0.3430 0.4047 0.1170 0.018 Uiso 1 1 calc R . . . . C24 C 0.50695(16) 0.05911(16) 0.39708(13) 0.0178(5) Uani 1 1 d . . . . . H24 H 0.5014 0.0106 0.3769 0.021 Uiso 1 1 calc R . . . . C5 C 0.33174(17) 0.25553(16) 0.40386(13) 0.0189(5) Uani 1 1 d . . . . . H5 H 0.3274 0.2208 0.4344 0.023 Uiso 1 1 calc R . . . . C19 C 0.30267(15) 0.29772(16) 0.18953(12) 0.0173(5) Uani 1 1 d . . . . . H19 H 0.3172 0.2660 0.2272 0.021 Uiso 1 1 calc R . . . . C16 C 0.38999(16) 0.55707(16) 0.11612(13) 0.0189(6) Uani 1 1 d . . . . . H16 H 0.4425 0.5791 0.1270 0.023 Uiso 1 1 calc R . . . . C6 C 0.39748(15) 0.25226(15) 0.38381(12) 0.0145(5) Uani 1 1 d . . . . . C25 C 0.57225(16) 0.07219(16) 0.44650(12) 0.0173(5) Uani 1 1 d . . . . . C9 C 0.40622(16) 0.53023(15) 0.22866(12) 0.0161(5) Uani 1 1 d . . . . . H9 H 0.4347 0.5768 0.2382 0.019 Uiso 1 1 calc R . . . . C8 C 0.38438(14) 0.48968(15) 0.27562(12) 0.0132(5) Uani 1 1 d . . . . . C13 C 0.39255(15) 0.53598(15) 0.33442(12) 0.0156(5) Uani 1 1 d . . . . . H13 H 0.4303 0.5780 0.3352 0.019 Uiso 1 1 calc R . . . . C14 C 0.31598(17) 0.57773(17) 0.33005(14) 0.0220(6) Uani 1 1 d . . . . . H14A H 0.2998 0.6074 0.2925 0.033 Uiso 1 1 calc GR . . . . H14B H 0.3229 0.6130 0.3643 0.033 Uiso 1 1 calc GR . . . . H14C H 0.2772 0.5391 0.3306 0.033 Uiso 1 1 calc GR . . . . C26 C 0.57904(16) 0.14535(16) 0.47562(12) 0.0184(5) Uani 1 1 d . . . . . H26 H 0.6220 0.1550 0.5091 0.022 Uiso 1 1 calc R . . . . C4 C 0.27255(16) 0.30898(16) 0.37973(13) 0.0193(6) Uani 1 1 d . . . . . H4 H 0.2295 0.3106 0.3942 0.023 Uiso 1 1 calc R . . . . C22 C 0.45798(15) 0.18976(15) 0.40647(12) 0.0145(5) Uani 1 1 d . . . . . C33 C 0.53358(17) 0.28308(17) 0.49062(13) 0.0227(6) Uani 1 1 d . . . . . H33 H 0.5011 0.3223 0.4632 0.027 Uiso 1 1 calc R . . . . C15 C 0.42305(17) 0.49119(17) 0.39552(13) 0.0210(6) Uani 1 1 d . . . . . H15A H 0.3815 0.4619 0.4036 0.032 Uiso 1 1 calc GR . . . . H15B H 0.4434 0.5283 0.4282 0.032 Uiso 1 1 calc GR . . . . H15C H 0.4633 0.4554 0.3930 0.032 Uiso 1 1 calc GR . . . . C18 C 0.37412(19) 0.5184(2) 0.05344(13) 0.0287(7) Uani 1 1 d . . . . . H18A H 0.4083 0.4741 0.0562 0.043 Uiso 1 1 calc GR . . . . H18B H 0.3827 0.5561 0.0246 0.043 Uiso 1 1 calc GR . . . . H18C H 0.3214 0.5005 0.0400 0.043 Uiso 1 1 calc GR . . . . C17 C 0.3336(2) 0.6258(2) 0.11173(18) 0.0382(8) Uani 1 1 d . . . . . H17A H 0.2816 0.6057 0.1016 0.057 Uiso 1 1 calc GR . . . . H17B H 0.3380 0.6619 0.0804 0.057 Uiso 1 1 calc GR . . . . H17C H 0.3456 0.6528 0.1505 0.057 Uiso 1 1 calc GR . . . . C21 C 0.3233(2) 0.2500(2) 0.14001(16) 0.0327(8) Uani 1 1 d . . . . . H21A H 0.3087 0.2791 0.1021 0.049 Uiso 1 1 calc GR . . . . H21B H 0.2960 0.2005 0.1345 0.049 Uiso 1 1 calc GR . . . . H21C H 0.3780 0.2403 0.1521 0.049 Uiso 1 1 calc GR . . . . C27 C 0.37907(16) 0.09679(16) 0.32252(13) 0.0198(6) Uani 1 1 d . . . . . H27 H 0.3424 0.1408 0.3175 0.024 Uiso 1 1 calc R . . . . C30 C 0.63589(16) 0.01088(16) 0.46640(13) 0.0201(6) Uani 1 1 d . . . . . H30 H 0.6696 0.0264 0.5069 0.024 Uiso 1 1 calc R . . . . C34 C 0.61692(19) 0.31338(19) 0.50887(15) 0.0294(7) Uani 1 1 d . . . . . H34A H 0.6495 0.2778 0.5381 0.044 Uiso 1 1 calc GR . . . . H34B H 0.6190 0.3650 0.5269 0.044 Uiso 1 1 calc GR . . . . H34C H 0.6347 0.3164 0.4731 0.044 Uiso 1 1 calc GR . . . . C28 C 0.4023(2) 0.0899(2) 0.26353(15) 0.0394(9) Uani 1 1 d . . . . . H28A H 0.4288 0.1372 0.2577 0.059 Uiso 1 1 calc GR . . . . H28B H 0.3568 0.0829 0.2293 0.059 Uiso 1 1 calc GR . . . . H28C H 0.4360 0.0452 0.2664 0.059 Uiso 1 1 calc GR . . . . C29 C 0.33839(19) 0.0221(2) 0.33360(17) 0.0352(8) Uani 1 1 d . . . . . H29A H 0.3717 -0.0226 0.3353 0.053 Uiso 1 1 calc GR . . . . H29B H 0.2915 0.0150 0.3007 0.053 Uiso 1 1 calc GR . . . . H29C H 0.3262 0.0267 0.3718 0.053 Uiso 1 1 calc GR . . . . C20 C 0.21517(18) 0.31083(19) 0.17201(16) 0.0301(7) Uani 1 1 d . . . . . H20A H 0.2024 0.3392 0.2043 0.045 Uiso 1 1 calc GR . . . . H20B H 0.1892 0.2606 0.1661 0.045 Uiso 1 1 calc GR . . . . H20C H 0.1989 0.3409 0.1347 0.045 Uiso 1 1 calc GR . . . . C31 C 0.68494(19) 0.0101(2) 0.42176(15) 0.0303(7) Uani 1 1 d . . . . . H31A H 0.6528 -0.0031 0.3813 0.045 Uiso 1 1 calc GR . . . . H31B H 0.7254 -0.0286 0.4349 0.045 Uiso 1 1 calc GR . . . . H31C H 0.7074 0.0614 0.4210 0.045 Uiso 1 1 calc GR . . . . C35 C 0.5049(2) 0.2758(2) 0.54694(17) 0.0361(8) Uani 1 1 d . . . . . H35A H 0.4518 0.2590 0.5346 0.054 Uiso 1 1 calc GR . . . . H35B H 0.5090 0.3262 0.5671 0.054 Uiso 1 1 calc GR . . . . H35C H 0.5359 0.2376 0.5747 0.054 Uiso 1 1 calc GR . . . . C32 C 0.6057(2) -0.07182(19) 0.47210(18) 0.0339(8) Uani 1 1 d . . . . . H32A H 0.5758 -0.0711 0.5007 0.051 Uiso 1 1 calc GR . . . . H32B H 0.6485 -0.1075 0.4865 0.051 Uiso 1 1 calc GR . . . . H32C H 0.5736 -0.0891 0.4327 0.051 Uiso 1 1 calc GR . . . . H1 H 0.4983(19) 0.279(2) 0.3332(15) 0.019(9) Uiso 1 1 d . . . . . O1S O 0.4956(12) 0.7189(4) 0.2383(9) 0.142(5) Uani 0.5 1 d D U . A -1 C4S C 0.4510(10) 0.7584(7) 0.2725(8) 0.177(5) Uani 0.5 1 d DG U . A -1 H4SA H 0.4438 0.7241 0.3046 0.212 Uiso 0.5 1 calc R . . A -1 H4SB H 0.4005 0.7732 0.2457 0.212 Uiso 0.5 1 calc R . . A -1 C3S C 0.4972(9) 0.8323(6) 0.3005(7) 0.167(7) Uani 0.5 1 d DG U . A -1 H3SA H 0.5338 0.8208 0.3402 0.201 Uiso 0.5 1 calc R . . A -1 H3SB H 0.4633 0.8749 0.3049 0.201 Uiso 0.5 1 calc R . . A -1 C2S C 0.5389(9) 0.8523(5) 0.2524(7) 0.142(6) Uani 0.5 1 d DG U . A -1 H2SA H 0.5056 0.8820 0.2184 0.170 Uiso 0.5 1 calc R . . A -1 H2SB H 0.5860 0.8821 0.2704 0.170 Uiso 0.5 1 calc R . . A -1 C1S C 0.5566(9) 0.7698(7) 0.2321(8) 0.177(5) Uani 0.5 1 d DG U . A -1 H1SA H 0.5577 0.7709 0.1898 0.212 Uiso 0.5 1 calc R . . A -1 H1SB H 0.6063 0.7512 0.2578 0.212 Uiso 0.5 1 calc R . . 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 U1 0.01536(7) 0.00948(7) 0.01237(7) 0.000 0.00442(5) 0.000 C1 0.0139(12) 0.0108(11) 0.0145(12) -0.0015(10) 0.0037(9) -0.0018(9) N1 0.0133(11) 0.0152(11) 0.0168(11) 0.0041(9) 0.0042(9) 0.0046(9) C2 0.0147(12) 0.0097(11) 0.0140(12) -0.0009(9) 0.0040(10) -0.0006(9) C10 0.0159(12) 0.0148(12) 0.0155(12) 0.0036(10) 0.0047(10) 0.0037(10) C0BA 0.0229(13) 0.0123(12) 0.0130(12) 0.0017(10) 0.0047(10) -0.0017(10) C7 0.0109(11) 0.0110(12) 0.0166(12) 0.0015(9) 0.0046(9) 0.0020(9) C12 0.0148(12) 0.0135(12) 0.0155(12) -0.0013(10) 0.0026(10) -0.0013(10) C3 0.0148(12) 0.0130(12) 0.0220(13) -0.0002(10) 0.0044(10) 0.0017(10) C23 0.0189(13) 0.0130(12) 0.0171(13) 0.0007(10) 0.0058(10) -0.0007(10) C11 0.0164(12) 0.0172(12) 0.0114(12) -0.0007(10) 0.0026(10) 0.0022(10) C24 0.0211(13) 0.0114(12) 0.0213(14) -0.0003(10) 0.0068(11) 0.0004(10) C5 0.0258(14) 0.0141(12) 0.0197(13) 0.0042(10) 0.0112(11) -0.0023(11) C19 0.0180(13) 0.0147(12) 0.0181(13) -0.0017(11) 0.0037(10) -0.0019(10) C16 0.0206(13) 0.0188(14) 0.0181(13) 0.0058(11) 0.0069(11) 0.0011(11) C6 0.0181(13) 0.0105(11) 0.0143(12) 0.0006(10) 0.0037(10) -0.0004(10) C25 0.0217(13) 0.0158(12) 0.0161(13) 0.0033(10) 0.0082(11) 0.0036(11) C9 0.0195(13) 0.0115(12) 0.0182(13) 0.0003(10) 0.0070(11) -0.0020(10) C8 0.0126(11) 0.0115(12) 0.0151(12) 0.0004(10) 0.0036(9) 0.0019(9) C13 0.0171(13) 0.0120(12) 0.0165(13) -0.0019(10) 0.0032(10) -0.0005(10) C14 0.0230(14) 0.0190(13) 0.0219(14) -0.0058(11) 0.0033(12) 0.0065(11) C26 0.0206(13) 0.0190(13) 0.0138(12) 0.0016(10) 0.0021(10) 0.0022(11) C4 0.0181(13) 0.0175(13) 0.0261(14) 0.0008(11) 0.0125(11) -0.0006(10) C22 0.0173(12) 0.0131(12) 0.0141(12) 0.0040(10) 0.0064(10) -0.0001(10) C33 0.0278(15) 0.0164(14) 0.0196(14) -0.0019(11) 0.0004(12) 0.0039(11) C15 0.0267(15) 0.0169(13) 0.0173(13) -0.0013(11) 0.0030(11) -0.0006(11) C18 0.0284(16) 0.0388(18) 0.0168(14) 0.0055(13) 0.0032(12) -0.0036(14) C17 0.042(2) 0.0314(17) 0.045(2) 0.0221(16) 0.0195(17) 0.0155(16) C21 0.0376(18) 0.0261(16) 0.0402(19) -0.0164(14) 0.0206(15) -0.0135(14) C27 0.0180(13) 0.0163(13) 0.0227(14) -0.0034(11) 0.0023(11) -0.0005(11) C30 0.0223(14) 0.0178(13) 0.0185(13) 0.0035(11) 0.0037(11) 0.0058(11) C34 0.0373(18) 0.0227(16) 0.0292(16) -0.0076(13) 0.0113(14) -0.0076(13) C28 0.0247(17) 0.068(3) 0.0214(16) -0.0094(16) 0.0005(13) -0.0089(17) C29 0.0252(16) 0.0339(18) 0.042(2) 0.0053(15) 0.0029(15) -0.0100(14) C20 0.0221(15) 0.0222(16) 0.0411(19) -0.0068(14) 0.0017(13) -0.0046(12) C31 0.0298(16) 0.0335(17) 0.0305(17) 0.0112(14) 0.0134(14) 0.0138(14) C35 0.0362(19) 0.0357(19) 0.042(2) -0.0205(16) 0.0206(16) -0.0074(15) C32 0.0349(18) 0.0220(15) 0.046(2) 0.0154(15) 0.0143(16) 0.0087(14) O1S 0.122(7) 0.081(5) 0.248(14) -0.087(8) 0.095(10) -0.019(8) C4S 0.184(9) 0.098(6) 0.295(12) -0.081(9) 0.144(9) -0.019(7) C3S 0.201(15) 0.070(8) 0.267(17) -0.059(10) 0.125(13) -0.026(9) C2S 0.112(11) 0.069(7) 0.272(18) -0.040(8) 0.098(12) -0.012(7) C1S 0.184(9) 0.098(6) 0.295(12) -0.081(9) 0.144(9) -0.019(7) _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 U1 N1 2.330(2) . ? U1 N1 2.330(2) 2_655 ? U1 C7 2.736(2) 2_655 ? U1 C7 2.736(2) . ? U1 C12 2.731(3) . ? U1 C12 2.731(3) 2_655 ? U1 C11 2.870(3) . ? U1 C11 2.870(3) 2_655 ? U1 C9 2.723(3) 2_655 ? U1 C9 2.723(3) . ? U1 C8 2.770(2) . ? U1 C8 2.770(2) 2_655 ? C1 N1 1.390(3) . ? C1 C2 1.413(3) . ? C1 C6 1.414(4) . ? C2 C7 1.493(3) . ? C2 C3 1.386(4) . ? C10 C11 1.388(4) . ? C10 C16 1.520(4) . ? C10 C9 1.423(4) . ? C0BA C26 1.389(4) . ? C0BA C22 1.405(4) . ? C0BA C33 1.524(4) . ? C7 C12 1.442(4) . ? C7 C8 1.403(3) . ? C12 C11 1.417(4) . ? C12 C19 1.527(4) . ? C3 C4 1.388(4) . ? C23 C24 1.393(4) . ? C23 C22 1.401(4) . ? C23 C27 1.527(4) . ? C24 C25 1.389(4) . ? C5 C6 1.391(4) . ? C5 C4 1.384(4) . ? C19 C21 1.518(4) . ? C19 C20 1.528(4) . ? C16 C18 1.518(4) . ? C16 C17 1.528(4) . ? C6 C22 1.498(4) . ? C25 C26 1.391(4) . ? C25 C30 1.515(4) . ? C9 C8 1.419(4) . ? C8 C13 1.520(4) . ? C13 C14 1.529(4) . ? C13 C15 1.537(4) . ? C33 C34 1.528(4) . ? C33 C35 1.521(4) . ? C27 C28 1.523(5) . ? C27 C29 1.518(4) . ? C30 C31 1.530(4) . ? C30 C32 1.519(4) . ? O1S C4S 1.4367 . ? O1S C1S 1.4357 . ? C4S C3S 1.5323 . ? C3S C2S 1.5360 . ? C2S C1S 1.5321 . ? 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 N1 U1 N1 99.22(11) . 2_655 ? N1 U1 C7 63.63(8) 2_655 2_655 ? N1 U1 C7 63.64(8) . . ? N1 U1 C7 122.63(8) . 2_655 ? N1 U1 C7 122.63(8) 2_655 . ? N1 U1 C12 93.88(8) . 2_655 ? N1 U1 C12 75.23(8) 2_655 2_655 ? N1 U1 C12 93.88(8) 2_655 . ? N1 U1 C12 75.23(8) . . ? N1 U1 C11 86.54(8) . 2_655 ? N1 U1 C11 86.54(8) 2_655 . ? N1 U1 C11 104.26(8) . . ? N1 U1 C11 104.26(8) 2_655 2_655 ? N1 U1 C9 112.76(8) 2_655 2_655 ? N1 U1 C9 130.93(8) . 2_655 ? N1 U1 C9 130.93(8) 2_655 . ? N1 U1 C9 112.76(8) . . ? N1 U1 C8 145.64(8) . 2_655 ? N1 U1 C8 83.02(8) . . ? N1 U1 C8 83.01(8) 2_655 2_655 ? N1 U1 C8 145.64(8) 2_655 . ? C7 U1 C7 171.58(10) . 2_655 ? C7 U1 C11 51.89(8) . . ? C7 U1 C11 51.89(8) 2_655 2_655 ? C7 U1 C11 126.59(8) 2_655 . ? C7 U1 C11 126.59(8) . 2_655 ? C7 U1 C8 142.23(7) . 2_655 ? C7 U1 C8 29.52(7) 2_655 2_655 ? C7 U1 C8 142.22(7) 2_655 . ? C7 U1 C8 29.52(7) . . ? C12 U1 C7 30.58(8) . . ? C12 U1 C7 151.90(8) 2_655 . ? C12 U1 C7 30.58(8) 2_655 2_655 ? C12 U1 C7 151.90(8) . 2_655 ? C12 U1 C12 163.39(11) . 2_655 ? C12 U1 C11 29.17(8) . . ? C12 U1 C11 156.16(8) . 2_655 ? C12 U1 C11 29.17(8) 2_655 2_655 ? C12 U1 C11 156.15(8) 2_655 . ? C12 U1 C8 139.07(8) . 2_655 ? C12 U1 C8 53.23(8) 2_655 2_655 ? C12 U1 C8 139.07(8) 2_655 . ? C12 U1 C8 53.23(8) . . ? C11 U1 C11 163.50(11) 2_655 . ? C9 U1 C7 119.10(8) 2_655 . ? C9 U1 C7 119.10(8) . 2_655 ? C9 U1 C7 52.81(7) . . ? C9 U1 C7 52.81(7) 2_655 2_655 ? C9 U1 C12 61.96(8) . . ? C9 U1 C12 134.62(8) 2_655 . ? C9 U1 C12 61.96(8) 2_655 2_655 ? C9 U1 C12 134.62(8) . 2_655 ? C9 U1 C11 50.93(8) 2_655 2_655 ? C9 U1 C11 50.93(8) . . ? C9 U1 C11 113.54(8) . 2_655 ? C9 U1 C11 113.54(8) 2_655 . ? C9 U1 C9 72.97(11) 2_655 . ? C9 U1 C8 29.92(7) . . ? C9 U1 C8 29.92(7) 2_655 2_655 ? C9 U1 C8 89.62(8) . 2_655 ? C9 U1 C8 89.61(8) 2_655 . ? C8 U1 C11 60.03(7) . . ? C8 U1 C11 60.03(7) 2_655 2_655 ? C8 U1 C11 110.10(8) . 2_655 ? C8 U1 C11 110.10(8) 2_655 . ? C8 U1 C8 114.20(10) . 2_655 ? N1 C1 C2 117.5(2) . . ? N1 C1 C6 124.1(2) . . ? C2 C1 C6 118.4(2) . . ? C1 N1 U1 130.22(18) . . ? C1 C2 C7 115.1(2) . . ? C3 C2 C1 120.7(2) . . ? C3 C2 C7 124.1(2) . . ? C11 C10 U1 74.77(15) . . ? C11 C10 C16 123.2(2) . . ? C11 C10 C9 117.9(2) . . ? C16 C10 U1 132.33(17) . . ? C9 C10 U1 68.45(14) . . ? C9 C10 C16 118.7(2) . . ? C26 C0BA C22 119.2(2) . . ? C26 C0BA C33 120.0(2) . . ? C22 C0BA C33 120.8(2) . . ? C2 C7 U1 112.78(16) . . ? C12 C7 U1 74.54(14) . . ? C12 C7 C2 116.9(2) . . ? C8 C7 U1 76.58(14) . . ? C8 C7 C2 122.5(2) . . ? C8 C7 C12 120.1(2) . . ? C7 C12 U1 74.88(14) . . ? C7 C12 C19 119.8(2) . . ? C11 C12 U1 80.84(15) . . ? C11 C12 C7 118.4(2) . . ? C11 C12 C19 120.2(2) . . ? C19 C12 U1 126.47(17) . . ? C2 C3 C4 120.6(2) . . ? C24 C23 C22 119.2(2) . . ? C24 C23 C27 118.9(2) . . ? C22 C23 C27 121.9(2) . . ? C10 C11 U1 77.41(15) . . ? C10 C11 C12 122.1(2) . . ? C12 C11 U1 69.99(14) . . ? C25 C24 C23 122.2(3) . . ? C4 C5 C6 122.0(2) . . ? C12 C19 C20 109.3(2) . . ? C21 C19 C12 115.0(2) . . ? C21 C19 C20 110.0(2) . . ? C10 C16 C17 109.8(2) . . ? C18 C16 C10 114.5(2) . . ? C18 C16 C17 109.0(3) . . ? C1 C6 C22 119.4(2) . . ? C5 C6 C1 119.2(2) . . ? C5 C6 C22 121.4(2) . . ? C24 C25 C26 117.6(2) . . ? C24 C25 C30 121.6(2) . . ? C26 C25 C30 120.8(3) . . ? C10 C9 U1 82.46(15) . . ? C8 C9 U1 76.85(15) . . ? C8 C9 C10 121.4(2) . . ? C7 C8 U1 73.90(14) . . ? C7 C8 C9 118.7(2) . . ? C7 C8 C13 125.3(2) . . ? C9 C8 U1 73.23(14) . . ? C9 C8 C13 116.0(2) . . ? C13 C8 U1 125.42(16) . . ? C8 C13 C14 109.1(2) . . ? C8 C13 C15 117.4(2) . . ? C14 C13 C15 111.4(2) . . ? C0BA C26 C25 122.2(3) . . ? C5 C4 C3 119.0(2) . . ? C0BA C22 C6 120.9(2) . . ? C23 C22 C0BA 119.6(2) . . ? C23 C22 C6 119.5(2) . . ? C0BA C33 C34 112.9(2) . . ? C35 C33 C0BA 110.1(2) . . ? C35 C33 C34 110.4(3) . . ? C28 C27 C23 110.5(2) . . ? C29 C27 C23 111.9(2) . . ? C29 C27 C28 110.7(3) . . ? C25 C30 C31 110.0(2) . . ? C25 C30 C32 113.3(2) . . ? C32 C30 C31 109.9(3) . . ? C1S O1S C4S 110.1 . . ? O1S C4S C3S 106.3 . . ? C4S C3S C2S 101.8 . . ? C1S C2S C3S 101.7 . . ? O1S C1S C2S 106.3 . . ? _shelx_res_file ; TITL U_NHTriPP_2 in C2/c #15 REM reset to C2/c #15 CELL 0.71073 18.0536 16.8949 22.7572 90 106.972 90 ZERR 4 0.0013 0.0012 0.0016 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O U UNIT 304 432 8 4 4 SADI C4S C3S C3S C2S C2S C1S SADI O1S C4S O1S C1S SADI 0.04 O1S C3S O1S C2S SADI 0.04 C3S C1S C4S C2S SIMU O1S C4S C3S C2S C1S RIGU O1S C4S C3S C2S C1S EADP C1S C4S L.S. 10 PLAN 15 SIZE 0.12 0.22 0.26 TEMP 23 BIND C10 U1 MORE -3 BOND fmap 2 acta OMIT 4 0 0 OMIT 0 4 1 REM REM REM WGHT 0.035700 15.662101 FVAR 0.03796 U1 5 0.500000 0.400636 0.250000 10.50000 0.01536 0.00948 = 0.01237 0.00000 0.00442 0.00000 C1 1 0.405483 0.306848 0.338971 11.00000 0.01386 0.01081 = 0.01446 -0.00153 0.00366 -0.00175 N1 3 0.470081 0.311288 0.317667 11.00000 0.01326 0.01517 = 0.01678 0.00410 0.00425 0.00457 C2 1 0.344017 0.359971 0.313605 11.00000 0.01471 0.00969 = 0.01403 -0.00091 0.00401 -0.00058 C10 1 0.385532 0.501134 0.167308 11.00000 0.01591 0.01478 = 0.01546 0.00360 0.00465 0.00373 C0BA 1 0.523797 0.204476 0.456316 11.00000 0.02290 0.01231 = 0.01296 0.00173 0.00470 -0.00169 C7 1 0.355009 0.412527 0.264051 11.00000 0.01087 0.01104 = 0.01659 0.00146 0.00463 0.00201 C12 1 0.343990 0.377287 0.204415 11.00000 0.01479 0.01354 = 0.01549 -0.00129 0.00259 -0.00133 C3 1 0.278436 0.360088 0.333564 11.00000 0.01481 0.01304 = 0.02197 -0.00018 0.00440 0.00171 AFIX 43 H3 2 0.238040 0.394717 0.315864 11.00000 -1.20000 AFIX 0 C23 1 0.449469 0.116220 0.376758 11.00000 0.01888 0.01298 = 0.01715 0.00067 0.00576 -0.00069 C11 1 0.355699 0.425011 0.156720 11.00000 0.01640 0.01724 = 0.01141 -0.00069 0.00260 0.00220 AFIX 43 H11 2 0.342990 0.404684 0.117044 11.00000 -1.20000 AFIX 0 C24 1 0.506951 0.059107 0.397084 11.00000 0.02114 0.01143 = 0.02134 -0.00027 0.00679 0.00035 AFIX 43 H24 2 0.501410 0.010633 0.376899 11.00000 -1.20000 AFIX 0 C5 1 0.331740 0.255526 0.403859 11.00000 0.02577 0.01413 = 0.01971 0.00417 0.01120 -0.00227 AFIX 43 H5 2 0.327435 0.220765 0.434380 11.00000 -1.20000 AFIX 0 C19 1 0.302672 0.297723 0.189533 11.00000 0.01798 0.01470 = 0.01811 -0.00165 0.00368 -0.00189 AFIX 13 H19 2 0.317157 0.266009 0.227228 11.00000 -1.20000 AFIX 0 C16 1 0.389993 0.557068 0.116119 11.00000 0.02056 0.01878 = 0.01810 0.00584 0.00689 0.00109 AFIX 13 H16 2 0.442478 0.579079 0.127042 11.00000 -1.20000 AFIX 0 C6 1 0.397483 0.252262 0.383810 11.00000 0.01813 0.01049 = 0.01432 0.00057 0.00374 -0.00040 C25 1 0.572253 0.072188 0.446498 11.00000 0.02167 0.01583 = 0.01606 0.00328 0.00823 0.00361 C9 1 0.406223 0.530229 0.228658 11.00000 0.01955 0.01148 = 0.01822 0.00027 0.00701 -0.00205 AFIX 43 H9 2 0.434662 0.576810 0.238163 11.00000 -1.20000 AFIX 0 C8 1 0.384381 0.489677 0.275619 11.00000 0.01264 0.01146 = 0.01514 0.00039 0.00361 0.00192 C13 1 0.392553 0.535977 0.334419 11.00000 0.01712 0.01202 = 0.01650 -0.00194 0.00317 -0.00054 AFIX 13 H13 2 0.430251 0.577990 0.335186 11.00000 -1.20000 AFIX 0 C14 1 0.315982 0.577733 0.330054 11.00000 0.02304 0.01896 = 0.02189 -0.00575 0.00334 0.00645 AFIX 137 H14A 2 0.299775 0.607387 0.292483 11.00000 -1.50000 H14B 2 0.322856 0.612977 0.364322 11.00000 -1.50000 H14C 2 0.277245 0.539051 0.330617 11.00000 -1.50000 AFIX 0 C26 1 0.579035 0.145354 0.475620 11.00000 0.02062 0.01900 = 0.01385 0.00158 0.00208 0.00218 AFIX 43 H26 2 0.622001 0.155014 0.509146 11.00000 -1.20000 AFIX 0 C4 1 0.272550 0.308975 0.379727 11.00000 0.01806 0.01754 = 0.02614 0.00079 0.01250 -0.00057 AFIX 43 H4 2 0.229464 0.310606 0.394241 11.00000 -1.20000 AFIX 0 C22 1 0.457985 0.189755 0.406468 11.00000 0.01730 0.01314 = 0.01411 0.00402 0.00644 -0.00013 C33 1 0.533575 0.283082 0.490618 11.00000 0.02784 0.01644 = 0.01962 -0.00188 0.00044 0.00393 AFIX 13 H33 2 0.501103 0.322349 0.463160 11.00000 -1.20000 AFIX 0 C15 1 0.423052 0.491190 0.395515 11.00000 0.02667 0.01686 = 0.01734 -0.00134 0.00302 -0.00055 AFIX 137 H15A 2 0.381517 0.461868 0.403573 11.00000 -1.50000 H15B 2 0.443398 0.528344 0.428163 11.00000 -1.50000 H15C 2 0.463292 0.455384 0.392974 11.00000 -1.50000 AFIX 0 C18 1 0.374120 0.518364 0.053445 11.00000 0.02840 0.03883 = 0.01681 0.00546 0.00323 -0.00360 AFIX 137 H18A 2 0.408252 0.474055 0.056181 11.00000 -1.50000 H18B 2 0.382696 0.556087 0.024562 11.00000 -1.50000 H18C 2 0.321375 0.500481 0.039965 11.00000 -1.50000 AFIX 0 C17 1 0.333559 0.625779 0.111735 11.00000 0.04238 0.03144 = 0.04508 0.02207 0.01953 0.01554 AFIX 137 H17A 2 0.281604 0.605712 0.101586 11.00000 -1.50000 H17B 2 0.337984 0.661936 0.080391 11.00000 -1.50000 H17C 2 0.345644 0.652844 0.150474 11.00000 -1.50000 AFIX 0 C21 1 0.323267 0.250002 0.140011 11.00000 0.03760 0.02610 = 0.04017 -0.01635 0.02056 -0.01351 AFIX 137 H21A 2 0.308746 0.279077 0.102120 11.00000 -1.50000 H21B 2 0.296045 0.200468 0.134488 11.00000 -1.50000 H21C 2 0.378036 0.240272 0.152097 11.00000 -1.50000 AFIX 0 C27 1 0.379069 0.096787 0.322519 11.00000 0.01800 0.01634 = 0.02274 -0.00343 0.00228 -0.00046 AFIX 13 H27 2 0.342358 0.140775 0.317497 11.00000 -1.20000 AFIX 0 C30 1 0.635889 0.010877 0.466404 11.00000 0.02234 0.01783 = 0.01854 0.00354 0.00365 0.00584 AFIX 13 H30 2 0.669564 0.026430 0.506886 11.00000 -1.20000 AFIX 0 C34 1 0.616922 0.313379 0.508865 11.00000 0.03731 0.02266 = 0.02917 -0.00760 0.01128 -0.00760 AFIX 137 H34A 2 0.649464 0.277763 0.538097 11.00000 -1.50000 H34B 2 0.619015 0.365001 0.526908 11.00000 -1.50000 H34C 2 0.634662 0.316411 0.473058 11.00000 -1.50000 AFIX 0 C28 1 0.402310 0.089870 0.263534 11.00000 0.02471 0.06828 = 0.02138 -0.00938 0.00049 -0.00888 AFIX 137 H28A 2 0.428761 0.137196 0.257732 11.00000 -1.50000 H28B 2 0.356801 0.082875 0.229326 11.00000 -1.50000 H28C 2 0.436015 0.045179 0.266369 11.00000 -1.50000 AFIX 0 C29 1 0.338389 0.022103 0.333603 11.00000 0.02523 0.03388 = 0.04202 0.00527 0.00290 -0.01003 AFIX 137 H29A 2 0.371738 -0.022638 0.335333 11.00000 -1.50000 H29B 2 0.291505 0.015013 0.300694 11.00000 -1.50000 H29C 2 0.326192 0.026693 0.371794 11.00000 -1.50000 AFIX 0 C20 1 0.215174 0.310828 0.172011 11.00000 0.02214 0.02224 = 0.04114 -0.00682 0.00174 -0.00460 AFIX 137 H20A 2 0.202413 0.339197 0.204301 11.00000 -1.50000 H20B 2 0.189226 0.260575 0.166057 11.00000 -1.50000 H20C 2 0.198920 0.340945 0.134669 11.00000 -1.50000 AFIX 0 C31 1 0.684937 0.010098 0.421758 11.00000 0.02976 0.03350 = 0.03049 0.01124 0.01340 0.01382 AFIX 137 H31A 2 0.652785 -0.003085 0.381318 11.00000 -1.50000 H31B 2 0.725377 -0.028556 0.434926 11.00000 -1.50000 H31C 2 0.707417 0.061448 0.421022 11.00000 -1.50000 AFIX 0 C35 1 0.504917 0.275784 0.546939 11.00000 0.03621 0.03565 = 0.04215 -0.02047 0.02059 -0.00737 AFIX 137 H35A 2 0.451811 0.258970 0.534576 11.00000 -1.50000 H35B 2 0.508997 0.326197 0.567100 11.00000 -1.50000 H35C 2 0.535854 0.237579 0.574696 11.00000 -1.50000 AFIX 0 C32 1 0.605690 -0.071824 0.472099 11.00000 0.03490 0.02205 = 0.04638 0.01538 0.01433 0.00867 AFIX 137 H32A 2 0.575804 -0.071116 0.500746 11.00000 -1.50000 H32B 2 0.648544 -0.107525 0.486469 11.00000 -1.50000 H32C 2 0.573637 -0.089097 0.432683 11.00000 -1.50000 AFIX 0 H1 2 0.498272 0.279144 0.333193 11.00000 0.01896 PART -1 AFIX 6 O1S 4 0.495576 0.718931 0.238337 10.50000 0.12203 0.08130 = 0.24784 -0.08657 0.09513 -0.01862 C4S 1 0.450976 0.758403 0.272526 10.50000 0.18406 0.09770 = 0.29499 -0.08139 0.14363 -0.01901 AFIX 23 H4SA 2 0.443762 0.724112 0.304600 10.50000 -1.20000 H4SB 2 0.400506 0.773162 0.245664 10.50000 -1.20000 AFIX 5 C3S 1 0.497177 0.832252 0.300516 10.50000 0.20098 0.07049 = 0.26707 -0.05864 0.12504 -0.02640 AFIX 23 H3SA 2 0.533757 0.820833 0.340205 10.50000 -1.20000 H3SB 2 0.463274 0.874943 0.304936 10.50000 -1.20000 AFIX 5 C2S 1 0.538869 0.852300 0.252437 10.50000 0.11196 0.06888 = 0.27172 -0.04003 0.09844 -0.01217 AFIX 23 H2SA 2 0.505632 0.882047 0.218413 10.50000 -1.20000 H2SB 2 0.585981 0.882080 0.270431 10.50000 -1.20000 AFIX 5 C1S 1 0.556558 0.769759 0.232087 10.50000 0.18406 0.09770 = 0.29499 -0.08139 0.14363 -0.01901 AFIX 23 H1SA 2 0.557737 0.770861 0.189754 10.50000 -1.20000 H1SB 2 0.606342 0.751234 0.257785 10.50000 -1.20000 AFIX 0 HKLF 4 REM U_NHTriPP_2 in C2/c #15 REM R1 = 0.0274 for 7244 Fo > 4sig(Fo) and 0.0317 for all 7874 data REM 385 parameters refined using 66 restraints END WGHT 0.0357 15.6417 REM Highest difference peak 1.047, deepest hole -0.656, 1-sigma level 0.099 Q1 1 0.4754 0.8352 0.2784 11.00000 0.05 0.94 Q2 1 0.5465 0.8378 0.2824 11.00000 0.05 0.86 Q3 1 0.5085 0.7797 0.2989 11.00000 0.05 0.82 Q4 1 0.5430 0.4172 0.2498 11.00000 0.05 0.75 Q5 1 0.5014 0.4386 0.2806 11.00000 0.05 0.71 Q6 1 0.5000 0.1969 0.2500 10.50000 0.05 0.69 Q7 1 0.3583 0.2375 0.1726 11.00000 0.05 0.58 Q8 1 0.5241 0.3779 0.2898 11.00000 0.05 0.55 Q9 1 0.5575 0.3859 0.2668 11.00000 0.05 0.53 Q10 1 0.5621 0.0992 0.4648 11.00000 0.05 0.52 Q11 1 0.3428 0.3994 0.2322 11.00000 0.05 0.51 Q12 1 0.4039 0.5191 0.3602 11.00000 0.05 0.51 Q13 1 0.4861 0.1861 0.4381 11.00000 0.05 0.50 Q14 1 0.2357 0.3126 0.1360 11.00000 0.05 0.50 Q15 1 0.3570 0.0590 0.3236 11.00000 0.05 0.49 ; _shelx_res_checksum 87351 _shelx_hkl_file ; 2 0 0 430.58 7.94 4 0 0 17.42 0.62 4 0 0 17.68 0.60 -4 0 0 17.74 0.59 6 0 0 225.42 4.60 6 0 0 223.42 4.31 6 0 0 222.20 4.63 -6 0 0 229.44 4.57 8 0 0 146.21 2.94 -8 0 0 142.56 3.23 8 0 0 139.11 3.33 8 0 0 147.55 3.32 10 0 0 120.92 3.07 10 0 0 122.38 2.61 10 0 0 123.66 3.12 -10 0 0 122.62 3.01 -12 0 0 48.12 1.68 12 0 0 49.54 1.81 12 0 0 49.55 1.78 14 0 0 24.68 1.33 14 0 0 23.13 1.33 -14 0 0 22.27 1.18 16 0 0 15.30 1.20 16 0 0 15.39 1.19 -16 0 0 16.32 1.20 -16 0 0 15.99 1.08 18 0 0 40.03 1.98 -18 0 0 41.74 2.06 -20 0 0 20.58 1.84 20 0 0 21.99 1.68 22 0 0 13.23 1.55 -22 0 0 13.02 1.66 3 -1 0 1.28 0.17 3 -1 0 1.54 0.18 3 1 0 1.76 0.19 3 1 0 1.62 0.16 3 1 0 1.57 0.18 3 1 0 1.46 0.16 -3 1 0 2.13 0.23 -5 -1 0 18.26 0.63 5 -1 0 16.46 0.65 5 -1 0 17.51 0.67 5 1 0 17.46 0.66 5 1 0 16.29 0.66 -5 1 0 17.60 0.67 5 1 0 17.44 0.57 7 -1 0 107.15 2.57 -7 -1 0 105.14 2.44 7 -1 0 105.23 2.53 7 1 0 106.99 2.55 -7 1 0 110.10 2.56 7 1 0 108.87 2.58 7 1 0 104.66 2.30 -9 -1 0 95.35 2.36 9 -1 0 92.98 2.49 9 -1 0 94.93 1.96 9 -1 0 97.47 2.48 -9 1 0 91.93 2.42 9 1 0 93.56 2.44 9 1 0 93.31 2.50 9 1 0 92.62 2.16 11 -1 0 30.62 1.30 -11 -1 0 32.65 1.25 11 -1 0 34.17 1.39 11 1 0 32.48 1.34 11 1 0 34.24 1.39 -11 1 0 33.91 1.33 11 1 0 32.20 1.06 13 -1 0 24.47 1.24 13 -1 0 24.01 1.25 -13 -1 0 22.52 1.14 -13 1 0 24.66 1.19 13 1 0 24.76 1.24 13 1 0 24.13 1.30 15 -1 0 15.80 1.33 15 -1 0 10.19 1.08 -15 -1 0 12.62 1.18 -15 -1 0 11.69 0.90 15 1 0 12.33 1.19 -15 1 0 14.47 1.03 15 1 0 13.30 1.18 17 -1 0 13.06 1.32 -17 -1 0 17.55 1.33 17 -1 0 17.16 1.26 -17 1 0 14.92 1.12 -17 1 0 17.35 1.29 17 1 0 15.83 1.42 19 -1 0 16.49 1.53 -19 -1 0 17.45 1.60 19 1 0 16.30 1.52 -19 1 0 15.40 1.55 21 -1 0 8.44 1.22 -21 -1 0 8.06 1.34 21 1 0 9.89 1.31 -21 1 0 7.55 1.23 0 -2 0 27.13 0.67 2 -2 0 0.44 0.11 2 -2 0 0.24 0.11 2 2 0 0.58 0.13 2 2 0 0.26 0.12 -2 2 0 0.08 0.10 4 -2 0 194.59 3.83 4 -2 0 192.62 3.85 4 2 0 191.77 3.86 -4 2 0 191.90 3.91 4 2 0 189.03 3.81 4 2 0 188.71 3.74 4 2 0 190.98 3.80 -6 -2 0 3.23 0.33 6 -2 0 2.70 0.33 6 -2 0 3.33 0.37 6 2 0 3.66 0.35 6 2 0 2.97 0.31 6 2 0 3.38 0.39 -6 2 0 2.60 0.35 6 2 0 2.66 0.33 -8 -2 0 39.08 1.20 8 -2 0 37.28 1.29 8 -2 0 38.36 1.31 8 2 0 39.19 1.31 -8 2 0 37.35 1.29 8 2 0 37.28 1.29 8 2 0 39.03 1.15 10 -2 0 10.91 0.74 10 -2 0 9.22 0.70 -10 -2 0 10.19 0.64 -10 2 0 11.25 0.74 10 2 0 10.36 0.60 10 2 0 11.35 0.74 10 2 0 9.44 0.69 -12 -2 0 6.69 0.66 12 -2 0 5.37 0.68 12 -2 0 6.15 0.70 12 2 0 6.59 0.77 12 2 0 5.62 0.70 -12 2 0 7.33 0.77 12 2 0 5.70 0.56 -14 -2 0 7.56 0.88 -14 -2 0 6.34 0.74 14 -2 0 8.54 0.91 14 -2 0 7.52 0.87 -14 2 0 8.94 0.91 14 2 0 7.18 0.87 14 2 0 7.55 0.88 16 -2 0 18.50 1.26 16 -2 0 15.69 1.21 -16 -2 0 16.70 1.27 -16 2 0 17.50 1.18 16 2 0 15.80 1.21 18 -2 0 3.18 0.76 -18 -2 0 4.35 0.85 -18 2 0 3.51 0.78 -18 2 0 3.62 0.81 18 2 0 3.39 0.75 -20 -2 0 2.30 0.78 20 -2 0 3.16 0.84 20 2 0 2.61 0.79 -20 2 0 3.48 0.94 22 -2 0 1.16 0.76 -22 -2 0 1.60 0.80 -22 2 0 1.21 0.84 22 2 0 2.01 0.87 1 -3 0 2.31 0.23 -1 -3 0 1.93 0.21 1 3 0 2.29 0.25 1 3 0 2.39 0.23 -1 3 0 1.27 0.20 -1 3 0 2.01 0.20 3 -3 0 9.79 0.40 3 -3 0 8.79 0.43 -3 -3 0 9.00 0.38 3 3 0 8.92 0.44 3 3 0 8.65 0.38 -3 3 0 8.81 0.47 3 3 0 8.87 0.44 5 -3 0 184.68 3.92 5 -3 0 189.75 3.88 -5 3 0 190.06 4.00 5 3 0 188.49 3.86 5 3 0 180.73 3.91 5 3 0 190.45 3.78 5 3 0 189.79 3.90 7 -3 0 60.79 1.69 7 -3 0 60.22 1.71 7 3 0 60.65 1.69 7 3 0 60.62 1.58 7 3 0 62.35 1.65 -7 3 0 62.49 1.80 7 3 0 56.59 1.68 -9 -3 0 0.42 0.20 9 -3 0 0.19 0.24 9 -3 0 0.31 0.24 -9 3 0 0.62 0.29 9 3 0 0.49 0.25 9 3 0 0.08 0.20 9 3 0 0.10 0.20 -11 -3 0 6.78 0.63 11 -3 0 7.61 0.76 11 -3 0 8.57 0.80 -11 3 0 7.64 0.76 11 3 0 7.46 0.66 11 3 0 7.84 0.79 11 3 0 7.10 0.74 13 -3 0 22.85 1.24 -13 -3 0 22.54 1.09 -13 -3 0 24.23 1.29 13 -3 0 22.14 1.21 13 3 0 24.37 1.28 -13 3 0 24.05 1.28 13 3 0 23.68 1.25 15 -3 0 0.50 0.42 -15 -3 0 1.96 0.53 15 -3 0 1.41 0.51 -15 3 0 2.12 0.58 15 3 0 2.53 0.59 -17 -3 0 1.09 0.57 17 -3 0 0.43 0.43 17 -3 0 0.96 0.60 17 3 0 1.05 0.53 -17 3 0 0.79 0.51 19 -3 0 2.35 0.81 -19 -3 0 1.82 0.73 19 3 0 1.07 0.62 -19 3 0 1.43 0.71 -21 -3 0 4.10 1.03 21 -3 0 4.67 1.04 -21 3 0 2.65 0.96 21 3 0 4.36 1.03 0 -4 0 1.68 0.22 0 4 0 1.41 0.21 0 4 0 1.47 0.22 -2 -4 0 29.06 0.88 2 -4 0 30.60 0.75 2 -4 0 30.64 0.90 -2 4 0 28.74 0.79 -2 4 0 29.18 0.96 2 4 0 28.59 0.91 2 4 0 29.86 0.85 -4 -4 0 108.78 2.35 4 -4 0 111.02 2.38 4 -4 0 110.57 2.52 4 4 0 110.74 2.51 -4 4 0 108.81 2.58 4 4 0 110.45 2.52 4 4 0 109.44 2.36 6 -4 0 45.26 1.32 -6 -4 0 44.47 1.30 6 -4 0 43.28 1.35 6 4 0 43.21 1.22 6 4 0 44.36 1.35 -6 4 0 45.25 1.47 6 4 0 43.62 1.37 -8 -4 0 22.76 0.96 8 -4 0 21.23 0.93 8 -4 0 22.70 0.98 -8 4 0 21.16 1.01 8 4 0 20.93 0.93 8 4 0 20.78 0.90 8 4 0 20.81 0.84 8 4 0 21.58 0.97 -10 -4 0 5.09 0.53 10 -4 0 4.97 0.59 10 -4 0 5.08 0.63 -10 -4 0 4.85 0.60 -10 4 0 3.78 0.57 10 4 0 3.90 0.51 10 4 0 3.98 0.53 -12 -4 0 37.01 1.56 12 -4 0 38.27 1.57 12 -4 0 37.52 1.57 -12 -4 0 34.28 1.33 -12 4 0 36.26 1.56 12 4 0 34.93 1.51 12 4 0 39.64 1.42 14 -4 0 56.64 2.15 14 -4 0 59.04 2.17 -14 -4 0 55.07 2.14 -14 4 0 56.39 2.14 14 4 0 57.79 2.16 16 -4 0 8.19 1.01 16 -4 0 8.43 1.07 -16 -4 0 8.40 1.07 -16 4 0 8.74 1.02 16 4 0 10.81 1.14 -18 -4 0 14.37 1.45 18 -4 0 12.36 1.33 18 -4 0 14.55 1.46 18 4 0 14.66 1.45 -18 4 0 13.40 1.40 -18 4 0 13.22 1.36 20 -4 0 17.76 1.74 -20 -4 0 17.06 1.69 -20 4 0 19.94 1.82 20 4 0 16.88 1.64 22 -4 0 8.41 1.37 -22 -4 0 7.44 1.36 -22 4 0 8.22 1.32 22 4 0 8.68 1.31 1 -5 0 9.85 0.49 -1 -5 0 9.17 0.48 1 5 0 8.56 0.46 1 5 0 8.65 0.48 -1 5 0 8.46 0.45 -1 5 0 8.26 0.49 3 -5 0 25.67 0.89 3 -5 0 24.67 0.73 -3 -5 0 25.97 0.71 -3 -5 0 23.90 0.86 3 5 0 22.83 0.89 -3 5 0 24.11 0.72 -3 5 0 23.91 0.92 3 5 0 24.80 0.81 5 -5 0 352.43 7.09 -5 -5 0 356.92 6.90 5 -5 0 368.64 6.95 5 5 0 342.96 7.08 5 5 0 340.38 7.09 5 5 0 364.73 6.93 -5 5 0 358.16 6.63 -5 5 0 369.17 7.28 7 -5 0 146.09 3.42 -7 -5 0 147.16 3.31 7 -5 0 151.99 3.36 -7 5 0 148.13 3.56 7 5 0 144.32 3.39 7 5 0 149.00 3.23 7 5 0 145.68 3.45 -9 -5 0 3.49 0.47 9 -5 0 3.92 0.51 9 -5 0 3.70 0.53 9 5 0 4.53 0.60 9 5 0 3.23 0.49 9 5 0 3.97 0.44 -9 5 0 4.18 0.57 -11 -5 0 26.51 1.25 -11 -5 0 26.19 1.09 11 -5 0 29.10 1.32 11 -5 0 27.80 1.27 11 5 0 28.34 1.23 -11 5 0 28.32 1.35 11 5 0 25.65 1.26 -13 -5 0 82.32 2.60 13 -5 0 79.55 2.62 13 -5 0 80.27 2.59 13 5 0 80.51 2.42 -13 5 0 82.18 2.66 13 5 0 83.07 2.63 15 -5 0 41.36 1.86 -15 -5 0 35.77 1.74 15 -5 0 37.72 1.79 15 5 0 35.75 1.74 -15 5 0 36.66 1.78 17 -5 0 15.07 1.42 -17 -5 0 12.45 1.33 17 -5 0 10.93 1.20 17 5 0 11.07 1.20 -17 5 0 12.66 1.27 19 -5 0 23.02 1.62 -19 -5 0 24.29 1.71 19 5 0 19.85 1.50 -19 5 0 20.51 1.55 -19 5 0 18.29 1.70 -21 -5 0 19.17 1.85 21 -5 0 22.98 1.76 -21 5 0 18.33 1.89 0 -6 0 58.63 1.58 0 6 0 61.14 1.58 0 6 0 58.30 1.62 2 -6 0 101.86 2.44 -2 -6 0 104.25 2.44 2 -6 0 104.12 2.12 -2 -6 0 108.44 2.11 2 6 0 99.83 2.47 2 6 0 100.90 2.40 -2 6 0 106.70 2.34 -2 6 0 103.00 2.54 4 -6 0 47.94 1.24 -4 -6 0 45.59 1.40 4 -6 0 43.71 1.39 -4 -6 0 48.00 1.20 -4 6 0 47.11 1.19 4 6 0 45.70 1.45 4 6 0 46.75 1.31 -4 6 0 45.82 1.50 6 -6 0 90.95 2.39 6 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1.15 0.56 -19 -7 0 -0.26 0.59 19 -7 0 -0.16 0.54 19 7 0 -0.17 0.56 -19 7 0 -0.31 0.56 -19 7 0 -0.21 0.52 -21 -7 0 11.36 1.46 21 -7 0 10.39 1.40 -21 7 0 12.56 2.28 -21 7 0 10.71 1.54 21 7 0 11.76 1.49 0 -8 0 13.34 0.73 0 8 0 12.67 0.73 0 8 0 14.06 0.74 2 -8 0 0.63 0.14 -2 -8 0 0.84 0.26 -2 -8 0 0.75 0.12 2 -8 0 0.29 0.21 2 8 0 0.11 0.16 -2 8 0 0.85 0.27 -2 8 0 0.52 0.26 2 8 0 0.57 0.24 4 -8 0 9.99 0.66 -4 -8 0 11.30 0.48 -4 -8 0 10.29 0.67 4 -8 0 11.35 0.51 4 8 0 9.68 0.68 -4 8 0 9.96 0.76 -4 8 0 10.76 0.57 4 8 0 11.18 0.65 6 -8 0 25.80 1.16 -6 -8 0 28.35 0.96 -6 -8 0 27.48 1.17 6 -8 0 26.55 0.97 -6 8 0 26.92 1.26 6 8 0 25.39 1.02 -6 8 0 25.82 0.86 6 8 0 25.75 1.19 8 -8 0 0.68 0.28 8 -8 0 0.84 0.34 -8 -8 0 0.81 0.27 -8 -8 0 0.51 0.28 -8 8 0 0.50 0.32 8 8 0 0.53 0.32 8 8 0 0.45 0.32 8 8 0 0.59 0.26 -10 -8 0 -0.35 0.22 10 -8 0 0.08 0.27 10 -8 0 0.82 0.37 10 8 0 -0.04 0.33 10 8 0 0.34 0.36 -10 8 0 -0.07 0.31 10 8 0 0.12 0.25 12 -8 0 15.32 1.02 -12 -8 0 15.09 1.01 12 -8 0 12.98 1.01 12 8 0 14.53 1.07 -12 8 0 14.82 1.13 12 8 0 14.58 1.03 14 -8 0 2.69 0.64 14 -8 0 1.86 0.56 -14 -8 0 1.09 0.50 14 8 0 3.15 0.68 14 8 0 3.20 0.70 -14 8 0 2.16 0.64 16 -8 0 4.25 0.88 -16 -8 0 5.11 0.89 16 -8 0 6.15 0.95 -16 8 0 3.48 0.83 16 8 0 3.51 0.81 -18 -8 0 9.23 1.18 18 -8 0 6.52 1.04 18 -8 0 7.60 1.13 -18 8 0 6.40 1.08 18 8 0 6.37 1.05 -18 8 0 7.48 1.12 20 -8 0 -1.04 0.57 -20 -8 0 0.43 0.64 -20 8 0 -1.11 0.44 20 8 0 1.36 0.81 -20 8 0 0.82 0.67 1 -9 0 88.17 2.39 1 -9 0 90.51 1.81 -1 -9 0 93.39 2.41 1 9 0 87.85 2.41 -1 9 0 87.75 2.32 -1 9 0 86.93 2.48 1 9 0 89.22 2.42 3 -9 0 61.27 1.90 -3 -9 0 60.33 1.87 3 -9 0 62.44 1.48 -3 -9 0 64.92 1.41 3 9 0 65.54 1.90 -3 9 0 63.15 1.75 3 9 0 62.68 1.97 -3 9 0 62.19 2.03 -5 -9 0 67.20 1.64 5 -9 0 64.46 2.02 5 -9 0 67.48 1.70 -5 -9 0 61.25 1.98 5 9 0 64.61 1.89 -5 9 0 69.61 1.77 -5 9 0 66.67 2.20 5 9 0 65.32 2.12 7 -9 0 35.32 1.48 7 -9 0 39.48 1.30 -7 -9 0 40.39 1.25 -7 -9 0 36.65 1.49 -7 9 0 37.18 1.62 7 9 0 38.27 1.34 7 9 0 38.84 1.59 9 -9 0 39.59 1.44 -9 -9 0 36.06 1.35 9 -9 0 37.38 1.60 -9 -9 0 39.45 1.59 -9 9 0 39.53 1.75 9 9 0 36.31 1.61 9 9 0 39.08 1.40 -11 -9 0 42.16 1.58 11 -9 0 43.02 1.82 11 -9 0 46.30 1.71 -11 9 0 42.85 1.92 11 9 0 45.20 1.87 11 9 0 44.02 1.89 13 -9 0 33.35 1.56 -13 -9 0 31.72 1.52 13 -9 0 34.30 1.67 -13 9 0 34.28 1.80 13 9 0 35.61 1.73 13 9 0 30.74 1.62 15 -9 0 24.48 1.44 -15 -9 0 22.64 1.37 15 -9 0 24.22 1.55 15 9 0 22.56 1.49 -15 9 0 21.27 1.53 15 9 0 23.45 1.50 -17 -9 0 14.63 1.38 17 -9 0 15.37 1.51 17 -9 0 12.78 1.35 -17 9 0 16.88 1.64 17 9 0 12.64 1.35 19 -9 0 13.16 1.54 -19 9 0 12.00 1.41 -19 9 0 13.33 1.57 19 9 0 12.64 1.52 0 -10 0 155.71 3.75 0 10 0 155.59 3.71 0 10 0 158.99 3.82 2 -10 0 75.98 2.22 2 -10 0 78.02 1.67 -2 -10 0 75.88 2.19 2 10 0 76.37 2.26 -2 10 0 67.78 2.02 2 10 0 75.41 2.20 -2 10 0 74.29 2.31 4 -10 0 69.41 1.69 -4 -10 0 72.49 2.16 4 -10 0 67.91 2.15 -4 10 0 70.04 2.30 4 10 0 64.16 2.00 4 10 0 74.08 2.26 -4 10 0 69.72 1.93 -6 -10 0 55.22 1.91 6 -10 0 55.04 1.57 6 -10 0 55.39 1.92 -6 10 0 54.59 1.58 6 10 0 56.39 1.79 6 10 0 52.62 1.96 -6 10 0 53.12 2.05 8 -10 0 65.52 2.21 8 -10 0 64.14 1.91 -8 -10 0 63.07 2.17 8 10 0 63.79 1.98 8 10 0 68.26 2.31 -8 10 0 67.39 2.39 10 -10 0 39.01 1.74 10 -10 0 39.09 1.52 -10 -10 0 36.49 1.66 10 10 0 36.72 1.73 -10 10 0 39.29 1.84 -12 -10 0 9.59 1.05 12 -10 0 11.53 1.03 12 -10 0 10.33 1.13 12 10 0 10.22 1.09 12 10 0 12.58 1.23 -12 10 0 13.05 1.33 14 -10 0 24.02 1.42 14 -10 0 25.07 1.55 14 10 0 25.91 1.63 14 10 0 24.28 1.55 -14 10 0 30.07 1.76 16 -10 0 27.16 1.61 16 -10 0 29.57 1.75 -16 10 0 30.05 1.87 16 10 0 27.82 1.73 16 10 0 27.38 1.72 18 -10 0 8.60 1.30 18 10 0 8.84 1.29 -18 10 0 8.83 1.21 -18 10 0 8.52 1.30 20 -10 0 10.38 1.50 20 10 0 7.94 1.27 -20 10 0 10.47 1.41 -20 10 0 8.87 1.38 -1 -11 0 36.89 1.47 1 -11 0 37.13 1.47 -1 11 0 38.21 1.57 1 11 0 37.59 1.49 -1 11 0 40.76 1.48 1 11 0 36.84 1.49 3 -11 0 58.05 1.96 -3 -11 0 60.80 2.00 3 11 0 60.31 2.06 -3 11 0 57.75 2.10 -3 11 0 59.71 1.83 3 11 0 61.12 1.96 5 -11 0 22.45 1.20 -5 -11 0 22.31 1.16 5 11 0 22.05 1.23 5 11 0 23.51 1.12 -5 11 0 22.95 1.29 -5 11 0 24.36 1.02 7 -11 0 27.11 1.36 -7 -11 0 29.08 1.38 7 11 0 27.93 1.22 7 11 0 30.06 1.48 -7 11 0 30.43 1.55 -9 -11 0 27.51 1.42 9 -11 0 29.03 1.25 9 -11 0 26.81 1.43 -9 11 0 30.86 1.63 9 11 0 29.81 1.56 -11 -11 0 25.94 1.44 11 -11 0 26.02 1.29 11 -11 0 24.92 1.44 11 11 0 28.55 1.59 -11 11 0 28.33 1.65 13 -11 0 20.67 1.41 -13 -11 0 21.24 1.35 13 -11 0 20.43 1.25 -13 11 0 20.03 1.48 13 11 0 21.17 1.42 -15 -11 0 27.53 1.65 15 -11 0 25.52 1.54 15 -11 0 28.99 1.77 15 11 0 29.69 1.81 -15 11 0 25.85 1.73 17 -11 0 18.15 1.73 -17 -11 0 13.13 1.46 -17 11 0 15.26 1.47 17 11 0 11.95 1.44 -17 11 0 14.89 1.62 19 -11 0 3.18 0.94 -19 11 0 4.48 1.02 19 11 0 3.79 1.01 -19 11 0 1.82 0.85 0 -12 0 17.53 1.04 0 12 0 17.04 1.01 0 12 0 16.90 1.05 -2 -12 0 3.68 0.59 2 -12 0 2.89 0.53 -2 12 0 3.68 0.55 2 12 0 4.39 0.66 2 12 0 4.37 0.65 -2 12 0 3.65 0.60 4 -12 0 1.38 0.41 -4 -12 0 1.99 0.47 4 12 0 2.39 0.48 4 12 0 2.32 0.54 -4 12 0 3.13 0.50 -4 12 0 1.27 0.45 6 -12 0 4.80 0.68 -6 -12 0 4.49 0.70 6 12 0 4.38 0.75 6 12 0 4.19 0.58 -6 12 0 5.03 0.81 -8 -12 0 7.50 0.91 8 -12 0 7.22 0.91 -8 12 0 7.01 0.97 8 12 0 7.59 0.95 10 -12 0 5.95 0.89 -10 -12 0 7.00 0.91 10 12 0 4.84 0.83 -10 12 0 5.24 0.90 -12 -12 0 5.60 0.91 12 -12 0 3.90 0.77 -12 12 0 4.38 0.89 12 12 0 4.11 0.83 14 -12 0 2.77 0.79 -14 -12 0 3.15 0.81 -14 12 0 1.18 0.65 14 12 0 2.54 0.81 16 -12 0 8.72 1.21 -16 -12 0 9.17 1.21 -16 12 0 8.71 1.34 16 12 0 11.09 1.43 -18 -12 0 1.61 0.76 18 -12 0 1.48 0.77 -18 12 0 1.34 0.80 1 -13 0 5.02 0.70 -1 -13 0 5.24 0.70 1 13 0 6.06 0.75 -1 13 0 6.63 0.78 1 13 0 6.01 0.77 -1 13 0 6.15 0.83 -3 -13 0 2.00 0.50 3 -13 0 1.82 0.49 3 13 0 1.62 0.45 -3 13 0 1.86 0.48 -3 13 0 2.63 0.61 3 13 0 1.64 0.49 -5 -13 0 -0.35 0.32 5 -13 0 0.24 0.32 -5 13 0 0.31 0.32 5 13 0 0.20 0.31 -5 13 0 -0.40 0.37 5 13 0 0.47 0.44 7 -13 0 0.57 0.39 -7 -13 0 1.07 0.43 7 13 0 0.81 0.38 7 13 0 -0.12 0.43 -7 13 0 0.37 0.44 -9 -13 0 6.81 0.90 9 -13 0 5.37 0.81 9 13 0 6.91 0.98 -9 13 0 7.05 1.01 -11 -13 0 9.37 1.09 11 -13 0 10.03 1.19 -11 13 0 8.34 1.16 11 13 0 10.92 1.26 13 -13 0 2.70 0.79 -13 -13 0 2.26 0.75 -13 13 0 3.49 0.87 13 13 0 2.01 0.78 15 -13 0 -0.34 0.54 -15 -13 0 0.87 0.58 15 13 0 0.34 0.61 -15 13 0 -0.06 0.55 17 -13 0 0.06 0.68 -17 -13 0 0.34 0.66 17 13 0 -0.18 0.66 -17 13 0 -0.30 0.59 0 -14 0 16.39 1.11 0 14 0 15.21 1.09 0 14 0 13.33 1.04 2 -14 0 20.34 1.22 -2 -14 0 20.65 1.24 -2 14 0 23.84 1.25 -2 14 0 20.63 1.32 2 14 0 23.37 1.34 2 14 0 21.89 1.24 4 -14 0 23.24 1.33 -4 -14 0 25.14 1.39 4 14 0 23.43 1.30 -4 14 0 28.29 1.61 -4 14 0 24.45 1.22 4 14 0 23.05 1.37 6 -14 0 18.35 1.22 -6 -14 0 16.44 1.14 -6 14 0 15.85 1.27 6 14 0 15.97 1.06 6 14 0 15.73 1.41 -8 -14 0 19.33 1.30 8 -14 0 17.70 1.29 8 14 0 16.48 1.30 -8 14 0 19.34 1.49 10 -14 0 21.46 1.44 -10 -14 0 17.84 1.30 -10 14 0 18.26 1.48 10 14 0 19.68 1.72 12 -14 0 12.40 1.35 -12 -14 0 16.89 1.55 -12 14 0 10.52 1.41 12 14 0 12.45 1.42 14 -14 0 2.87 0.80 -14 -14 0 3.68 0.85 -14 14 0 4.15 1.00 14 14 0 1.91 0.79 -16 -14 0 7.13 1.18 16 -14 0 6.33 1.16 16 14 0 6.53 1.22 -16 14 0 7.42 1.28 -1 -15 0 38.82 1.78 1 -15 0 41.88 1.83 1 15 0 42.77 1.88 -1 15 0 42.85 1.92 -1 15 0 44.59 1.85 1 15 0 41.71 1.86 -3 -15 0 76.11 2.66 3 -15 0 79.93 2.72 -3 15 0 79.29 2.54 3 15 0 78.57 2.78 -3 15 0 84.53 2.97 3 15 0 81.32 2.70 -5 -15 0 36.82 1.76 5 -15 0 38.56 1.82 -5 15 0 38.13 1.97 5 15 0 43.00 1.99 5 15 0 40.51 1.78 7 -15 0 35.78 1.81 -7 -15 0 35.15 1.77 -7 15 0 38.20 2.02 7 15 0 36.53 1.95 9 -15 0 29.68 1.71 -9 -15 0 31.25 1.72 9 15 0 28.94 1.78 -9 15 0 34.84 2.01 -11 -15 0 36.71 1.98 11 -15 0 38.57 2.01 -11 15 0 37.42 2.16 11 15 0 34.28 2.02 13 -15 0 24.27 1.81 -13 -15 0 27.81 1.80 -13 15 0 25.74 1.88 13 15 0 24.72 1.91 15 -15 0 19.48 1.83 -15 -15 0 19.76 1.77 15 15 0 21.69 2.01 -15 15 0 19.29 1.97 0 -16 0 2.46 0.62 0 16 0 2.68 0.68 0 16 0 3.00 0.70 2 -16 0 29.70 1.58 -2 -16 0 27.67 1.54 -2 16 0 33.70 1.61 2 16 0 28.96 1.60 -2 16 0 31.59 1.77 2 16 0 29.47 1.59 -4 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4 13.66 1.44 -17 -5 4 15.94 1.47 17 -5 -4 17.25 1.31 -17 5 4 17.73 1.26 17 5 -4 17.25 1.52 -17 5 4 18.10 1.36 15 -5 -4 40.96 1.84 -15 -5 4 38.53 1.79 -15 5 4 35.44 1.66 -15 5 4 38.75 1.79 15 5 -4 38.01 1.79 15 5 -4 38.74 1.63 13 -5 -4 70.87 2.40 -13 -5 4 68.22 2.34 13 5 -4 70.33 2.39 -13 5 4 72.50 2.39 -13 5 4 70.76 2.33 13 5 -4 71.58 2.25 -11 -5 4 40.01 1.55 11 -5 -4 37.24 1.56 -11 5 4 39.11 1.56 11 5 -4 40.75 1.53 -11 5 4 37.51 1.50 11 5 -4 39.00 1.58 -9 -5 4 94.05 2.53 9 -5 -4 92.76 2.07 9 -5 -4 96.35 2.58 -9 -5 4 95.92 2.06 9 5 -4 97.72 2.64 -9 5 4 97.00 2.61 9 5 -4 95.52 2.57 -9 5 4 93.76 2.54 7 -5 -4 29.53 1.15 7 -5 -4 30.43 0.90 -7 -5 4 30.76 1.11 7 5 -4 30.57 0.78 7 5 -4 31.60 1.20 7 5 -4 28.40 1.16 -7 5 4 29.83 1.19 -7 5 4 28.87 1.08 -5 -5 4 110.94 2.51 5 -5 -4 109.81 2.40 5 -5 -4 105.31 2.54 5 5 -4 108.93 2.19 -5 5 4 110.52 2.69 5 5 -4 108.64 2.62 5 5 -4 105.63 2.64 -5 5 4 106.16 2.42 3 -5 -4 356.70 6.93 -3 -5 4 358.66 6.99 -3 -5 4 353.18 6.84 3 -5 -4 353.67 6.89 3 5 -4 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4.31 1.03 4 6 -27 6.87 1.27 -4 6 27 2.48 0.83 2 -6 -27 2.84 0.91 -2 -6 27 4.40 1.10 -2 6 27 2.32 0.91 2 6 -27 3.83 1.07 0 -6 -27 5.84 1.22 0 -6 27 4.37 1.02 0 6 -27 4.79 1.17 0 6 27 5.99 1.22 11 -7 -27 11.82 1.64 -11 -7 27 11.75 1.53 11 7 -27 12.03 1.61 -9 -7 27 18.33 1.88 9 -7 -27 18.65 1.94 9 7 -27 14.27 1.81 -7 -7 27 17.11 1.78 7 -7 -27 16.20 1.80 7 7 -27 19.53 1.98 5 -7 -27 20.69 2.12 -5 -7 27 21.48 1.98 -5 7 27 21.62 2.01 5 7 -27 21.13 2.04 -3 -7 27 13.20 1.61 3 -7 -27 11.98 1.65 3 7 -27 12.29 1.61 -3 7 27 11.45 1.53 -1 -7 27 10.46 1.46 1 -7 -27 10.40 1.53 -1 7 27 9.24 1.38 1 7 -27 9.50 1.41 -10 -8 27 19.50 2.01 10 -8 -27 18.33 1.98 10 8 -27 17.56 1.98 -8 -8 27 11.80 1.53 8 -8 -27 16.75 1.92 8 8 -27 16.44 1.84 -6 -8 27 20.23 1.94 6 -8 -27 22.03 2.07 -6 8 27 24.02 1.85 6 8 -27 19.32 1.92 4 -8 -27 25.63 2.00 -4 -8 27 26.81 1.94 4 8 -27 27.34 2.08 -4 8 27 24.44 1.89 2 -8 -27 12.92 1.74 -2 -8 27 12.95 1.60 -2 8 27 14.56 1.73 2 8 -27 15.31 1.78 -9 -9 27 10.05 1.43 9 -9 -27 6.44 1.24 9 9 -27 8.26 1.41 7 -9 -27 14.42 1.84 -7 -9 27 14.41 1.66 -7 9 27 11.56 1.56 7 9 -27 13.09 1.74 -5 -9 27 6.46 1.23 5 -9 -27 6.16 1.30 -5 9 27 7.40 1.35 5 9 -27 7.59 1.30 14 0 -28 13.45 1.75 -14 0 28 13.35 1.67 12 0 -28 14.26 1.75 -12 0 28 11.91 1.56 -10 0 28 23.61 1.83 10 0 -28 21.42 2.11 -8 0 28 18.17 1.91 8 0 -28 16.16 1.83 6 0 -28 15.69 1.78 -6 0 28 15.93 1.72 4 0 -28 38.29 2.26 -4 0 28 32.45 2.10 2 0 -28 12.47 1.60 -2 0 28 13.69 1.59 0 0 -28 4.93 1.06 0 0 28 3.04 0.97 0 0 -28 7.68 1.32 13 -1 -28 11.78 1.66 -13 -1 28 11.91 1.62 -13 1 28 13.61 1.71 13 1 -28 12.77 1.71 -11 -1 28 17.59 1.92 11 -1 -28 14.43 1.75 -11 1 28 18.97 1.93 11 1 -28 18.32 2.07 -9 -1 28 6.23 1.24 9 -1 -28 7.65 1.36 9 1 -28 7.08 1.29 -9 1 28 3.88 1.04 -7 -1 28 4.36 1.03 7 -1 -28 6.64 1.25 7 1 -28 7.12 1.22 -7 1 28 6.99 1.23 5 -1 -28 12.23 1.56 -5 -1 28 13.21 1.58 -5 1 28 15.75 1.68 5 1 -28 13.18 1.60 3 -1 -28 22.26 2.12 -3 -1 28 20.24 1.98 3 1 -28 23.99 1.89 -3 1 28 20.02 1.97 1 -1 -28 8.78 1.33 1 -1 -28 6.37 1.20 -1 -1 28 6.83 1.25 -1 1 28 8.36 1.30 1 1 -28 6.16 1.14 -1 1 28 6.56 1.24 -1 -1 -28 8.13 1.31 -1 -1 -28 8.17 1.39 1 -1 28 7.93 1.34 1 1 28 8.93 1.42 -1 1 -28 10.34 1.47 -1 1 -28 7.73 1.35 -14 -2 28 1.53 0.85 14 -2 -28 0.25 0.69 -14 2 28 0.54 0.77 14 2 -28 1.86 0.90 12 -2 -28 3.07 1.01 -12 -2 28 2.99 1.04 -12 2 28 2.61 0.93 12 2 -28 2.10 1.06 10 -2 -28 5.43 1.22 -10 -2 28 7.70 1.31 10 2 -28 2.80 1.05 -10 2 28 3.25 0.94 -8 -2 28 3.43 1.00 8 -2 -28 3.51 0.99 -8 2 28 2.32 0.86 8 2 -28 4.08 1.06 -6 -2 28 4.81 1.09 6 -2 -28 3.28 0.98 -6 2 28 3.99 0.98 6 2 -28 5.39 1.14 -4 -2 28 5.20 1.09 4 -2 -28 5.16 1.10 4 2 -28 5.54 1.15 -4 2 28 4.78 1.05 -2 -2 28 0.82 0.71 2 -2 -28 0.87 0.71 -2 2 28 0.32 0.76 -2 2 28 0.07 0.65 2 2 -28 -0.11 0.71 0 -2 -28 0.56 0.73 0 -2 28 1.25 0.78 0 2 -28 1.18 0.78 0 2 28 0.52 0.74 0 2 28 0.23 0.69 13 -3 -28 0.93 0.76 -13 -3 28 -0.13 0.68 -13 3 28 -0.14 0.66 13 3 -28 0.56 0.88 -11 -3 28 0.74 0.73 11 -3 -28 -0.56 0.72 -11 3 28 0.34 0.69 11 3 -28 0.78 0.85 9 -3 -28 3.55 1.03 -9 -3 28 3.41 0.98 9 3 -28 4.35 1.08 -9 3 28 4.45 0.98 7 -3 -28 6.34 1.26 -7 -3 28 4.09 1.08 7 3 -28 4.40 1.08 -7 3 28 4.89 1.03 5 -3 -28 1.91 0.87 -5 -3 28 2.83 0.97 -5 3 28 1.01 0.70 5 3 -28 0.77 0.63 -3 -3 28 3.31 1.05 3 -3 -28 2.27 0.90 3 3 -28 2.98 0.95 -3 3 28 3.72 0.91 -3 3 28 2.53 0.82 -1 -3 28 5.23 1.15 1 -3 -28 5.34 1.13 1 3 -28 3.59 1.02 -1 3 28 5.57 1.05 -1 3 28 4.65 1.02 12 -4 -28 8.05 1.39 -12 -4 28 9.82 1.46 12 4 -28 7.80 1.42 -12 4 28 7.71 1.30 10 -4 -28 9.06 1.50 -10 -4 28 9.87 1.49 10 4 -28 6.90 1.31 -10 4 28 8.34 1.34 8 -4 -28 24.85 1.96 -8 -4 28 26.73 1.95 -8 4 28 25.41 1.83 8 4 -28 23.03 2.14 -6 -4 28 19.58 1.90 6 -4 -28 16.40 1.79 6 4 -28 19.90 1.94 -6 4 28 17.31 1.72 -4 -4 28 9.09 1.44 4 -4 -28 8.10 1.35 -4 4 28 8.12 1.22 4 4 -28 8.99 1.43 -4 4 28 6.02 1.14 -2 -4 28 11.00 1.55 2 -4 -28 12.76 1.59 2 4 -28 10.97 1.45 -2 4 28 12.57 1.55 -2 4 28 9.74 1.37 0 -4 -28 8.46 1.37 0 -4 28 7.05 1.28 0 4 -28 8.91 1.33 0 4 28 10.37 1.52 0 4 28 8.50 1.29 11 -5 -28 13.62 1.70 -11 -5 28 13.44 1.66 -11 5 28 14.56 1.64 11 5 -28 11.78 1.68 9 -5 -28 15.20 1.82 -9 -5 28 16.28 1.78 -9 5 28 15.27 1.63 9 5 -28 18.45 1.96 -7 -5 28 12.79 1.60 7 -5 -28 10.98 1.51 7 5 -28 12.35 1.65 -7 5 28 11.20 1.46 5 -5 -28 13.45 1.66 -5 -5 28 14.85 1.72 5 5 -28 15.33 1.87 3 -5 -28 11.52 1.52 -3 -5 28 8.60 1.42 -3 5 28 12.08 1.54 3 5 -28 11.95 1.56 1 -5 -28 16.24 1.91 -1 -5 28 14.36 1.74 -1 5 28 15.06 1.79 1 5 -28 17.30 1.84 10 -6 -28 15.91 1.88 -10 -6 28 14.34 1.72 10 6 -28 13.50 1.88 8 -6 -28 11.65 1.59 -8 -6 28 11.35 1.52 8 6 -28 11.80 1.53 -6 -6 28 16.01 1.77 6 -6 -28 17.48 1.92 6 6 -28 19.73 1.97 4 -6 -28 13.92 1.71 -4 -6 28 11.68 1.51 -4 6 28 11.80 1.56 4 6 -28 13.66 1.63 -2 -6 28 5.56 1.18 2 -6 -28 5.55 1.21 2 6 -28 6.90 1.27 -2 6 28 1.79 0.86 9 -7 -28 2.16 0.96 -9 -7 28 1.91 0.88 9 7 -28 0.65 0.85 7 -7 -28 1.07 0.87 -7 -7 28 0.41 0.78 7 7 -28 1.09 0.84 5 -7 -28 8.16 1.40 -5 -7 28 9.10 1.39 5 7 -28 7.08 1.27 -5 7 28 7.05 1.30 12 0 -29 0.48 0.92 -12 0 29 -0.14 0.66 10 0 -29 -0.32 0.68 -10 0 29 -0.54 0.57 -8 0 29 0.43 0.61 8 0 -29 -0.18 0.73 -6 0 29 0.84 0.71 6 0 -29 0.36 0.81 4 0 -29 0.82 0.69 -4 0 29 -0.06 0.65 -2 0 29 0.82 0.81 2 0 -29 -0.21 0.71 -11 -1 29 3.38 1.04 11 -1 -29 5.10 1.18 -11 1 29 5.38 1.18 11 1 -29 4.91 1.21 9 -1 -29 7.18 1.40 -9 -1 29 8.93 1.39 9 1 -29 6.84 1.30 -9 1 29 7.82 1.31 -7 -1 29 7.87 1.36 7 -1 -29 6.73 1.35 -7 1 29 7.42 1.30 7 1 -29 8.91 1.46 -5 -1 29 10.37 1.50 5 -1 -29 9.07 1.42 5 1 -29 9.25 1.49 -5 1 29 8.83 1.34 -3 -1 29 10.61 1.54 3 -1 -29 9.20 1.49 3 1 -29 12.71 1.62 -3 1 29 10.27 1.44 10 -2 -29 9.90 1.62 -10 -2 29 9.68 1.53 -10 2 29 10.90 1.52 10 2 -29 9.88 1.56 -8 -2 29 8.28 1.38 8 -2 -29 9.17 1.47 -8 2 29 7.05 1.22 8 2 -29 8.54 1.44 6 -2 -29 7.30 1.36 -6 -2 29 7.42 1.26 6 2 -29 7.78 1.34 -6 2 29 7.97 1.26 4 -2 -29 20.21 2.01 -4 -2 29 19.60 1.99 4 2 -29 20.97 2.14 -4 2 29 19.76 1.97 2 -2 -29 28.40 2.14 -2 -2 29 26.13 1.98 2 2 -29 27.39 2.01 -2 2 29 28.06 1.97 11 -3 -29 23.65 2.25 -11 -3 29 27.11 2.11 -11 3 29 23.81 2.18 11 3 -29 20.11 2.11 -9 -3 29 17.25 1.86 9 -3 -29 16.29 1.92 -9 3 29 19.37 1.97 9 3 -29 16.47 1.88 7 -3 -29 19.64 2.12 -7 -3 29 18.81 1.98 -7 3 29 23.79 1.85 7 3 -29 18.68 2.00 5 -3 -29 13.39 1.74 -5 -3 29 14.45 1.76 -5 3 29 15.92 1.72 5 3 -29 11.39 1.60 -3 -3 29 9.38 1.42 3 -3 -29 11.78 1.62 -3 3 29 12.16 1.56 3 3 -29 10.76 1.53 10 -4 -29 11.61 1.64 -10 -4 29 13.23 1.67 10 4 -29 8.09 1.43 -10 4 29 8.63 1.33 8 -4 -29 2.06 0.97 -8 -4 29 1.28 0.89 8 4 -29 0.95 0.86 -8 4 29 3.73 1.01 6 -4 -29 3.08 0.95 -6 -4 29 2.60 0.98 -6 4 29 5.01 1.13 6 4 -29 5.30 1.23 -4 -4 29 4.03 1.02 4 -4 -29 6.59 1.33 4 4 -29 4.46 1.18 -4 4 29 4.49 1.07 7 -5 -29 3.43 1.13 -7 -5 29 2.14 0.89 7 5 -29 2.71 1.01 -5 -5 29 0.31 0.71 5 -5 -29 0.61 0.74 5 5 -29 -1.43 0.68 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 77249 _olex2_submission_special_instructions 'No special instructions were received' #===END data_unhtripp2barf _audit_creation_date 2018-06-12 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelxl_version_number 2013-4 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C72 H100 N2 U, C32 H12 B F24, 0.25(C4 H10 O)' _chemical_formula_sum 'C105 H114.50 B F24 N2 O0.25 U' _chemical_formula_weight 2113.32 _chemical_melting_point ? 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' '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' 'N' 'N' 0.0311 0.0180 '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' 'U' 'U' -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.7775(2) _cell_length_b 16.4035(2) _cell_length_c 41.8881(6) _cell_angle_alpha 90 _cell_angle_beta 90.8930(10) _cell_angle_gamma 90 _cell_volume 10152.6(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9984 _cell_measurement_temperature 172.98 _cell_measurement_theta_max 72.025 _cell_measurement_theta_min 2.893 _shelx_estimated_absorpt_T_max 0.736 _shelx_estimated_absorpt_T_min 0.343 _exptl_absorpt_coefficient_mu 5.277 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.4605 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1052 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.6111. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'Block' _exptl_crystal_F_000 4294 _exptl_crystal_size_max 0.258 _exptl_crystal_size_mid 0.106 _exptl_crystal_size_min 0.062 _exptl_special_details ; Data was collected using a BRUKER CCD (charge coupled device) based diffractometer equipped with an Oxford low-temperature apparatus operating at 173 K. A suitable crystal was chosen and mounted on a nylon loop using Paratone oil. Data were measured using omega and phi scans of 1.0\% per frame for 30 s. The total number of images were based on results from the program COSMO where redundancy was expected to be 4 and completeness to 0.83\%A to 100%. Cell parameters were retrieved using APEX II software and refined using SAINT on all observed reflections.Data reduction was performed using the SAINT software which corrects for Lp. Scaling and absorption corrections were applied using SADABS6 multi-scan technique, supplied by George Sheldrick. The structures are solved by the direct method using the SHELXS-97 program and refined by least squares method on F2, SHELXL-97, incorporated in OLEX2. ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1307 _diffrn_reflns_av_unetI/netI 0.0952 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 78623 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.132 _diffrn_reflns_theta_min 2.110 _diffrn_ambient_temperature 172.98 _diffrn_detector_area_resol_mean 8.4 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13327 _reflns_number_total 19461 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'COSMO (BRUKER, V1.61, 2009)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)' _refine_diff_density_max 1.395 _refine_diff_density_min -1.232 _refine_diff_density_rms 0.109 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1530 _refine_ls_number_reflns 19461 _refine_ls_number_restraints 934 _refine_ls_R_factor_all 0.0954 _refine_ls_R_factor_gt 0.0572 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1242 _refine_ls_wR_factor_ref 0.1415 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances F9A-F7A \\sim F9A-F8A \\sim F7A-F8A \\sim F9-F8 \\sim F9-F7 \\sim F8-F7 with sigma of 0.04 C87-C83 \\sim C87-F9A \\sim C87-F7A \\sim C87-F8A \\sim C87-F9 \\sim C87-F8 \\sim C87-F7 with sigma of 0.02 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A \\sim F10-F12 \\sim F10-F11 \\sim F12-F11 with sigma of 0.04 C88-F10A \\sim C88-F11A \\sim C88-F12A \\sim C88-C85 \\sim C88-F10 \\sim C88-F12 \\sim C88-F11 with sigma of 0.02 F5-F4 \\sim F5-F6 \\sim F4-F6 \\sim F6A-F5A \\sim F6A-F4A \\sim F5A-F4A with sigma of 0.04 C80-F5 \\sim C80-C77 \\sim C80-F4 \\sim C80-F6 \\sim C80-F6A \\sim C80-F5A \\sim C80-F4A with sigma of 0.02 F22A-F23A \\sim F23A-F24A \\sim F23-F22 \\sim F23-F24 \\sim F22-F24 with sigma of 0.04 C103-F22A \\sim C103-F23A \\sim C103-F24A \\sim C103-C101 \\sim C103-F23 \\sim C103-F22 \\sim C103-F24 with sigma of 0.02 F18A-F16A \\sim F18A-F17A \\sim F16A-F17A \\sim F16-F18 \\sim F16-F17 with sigma of 0.04 C96-F18A \\sim C96-F16A \\sim C96-F17A \\sim C96-C93 \\sim C96-F16 \\sim C96-F18 \\sim C96-F17 with sigma of 0.02 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F15A-F14A \\sim F15A-F13A \\sim F14A-F13A with sigma of 0.04 C95-F13 \\sim C95-F14 \\sim C95-F15 \\sim C95-C91 \\sim C95-F15A \\sim C95-F14A \\sim C95-F13A with sigma of 0.02 F2A-F1A \\sim F2A-F3A \\sim F1A-F3A \\sim F3-F2 \\sim F3-F1 \\sim F2-F1 with sigma of 0.04 C79-F2A \\sim C79-F1A \\sim C79-F3A \\sim C79-C75 \\sim C79-F3 \\sim C79-F2 \\sim C79-F1 with sigma of 0.02 F21-F19 \\sim F21-F20 \\sim F19-F20 \\sim F21A-F19A \\sim F20A-F19A with sigma of 0.04 C104-F21 \\sim C104-F19 \\sim C104-F20 \\sim C104-C99 \\sim C104-F21A \\sim C104-F20A \\sim C104-F19A with sigma of 0.02 C16-C17 \\sim C16-C10 \\sim C16-C18 \\sim C16-C18A \\sim C16-C17A with sigma of 0.02 C61-C68 \\sim C61-C69 \\sim C68-C69 \\sim C68-C68A \\sim C69-C68A with sigma of 0.04 C67-C61 \\sim C67-C68 \\sim C67-C69 \\sim C67-C68A with sigma of 0.02 C66-C65 \\sim C65A-C66A with sigma of 0.04 C64-C66 \\sim C64-C59 \\sim C64-C65 \\sim C64-C65A \\sim C64-C66A with sigma of 0.02 3. Rigid body (RIGU) restrains F9A, F7A, F8A, C87, C83 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F9, F8, F7, C87, C83 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F11A, C88, F12A, F10A, C85 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F10, F12, C88, F11, C85 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C80, C77, F5, F6, F4 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C80, F4A, F6A, C77, F5A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C103, F22A, F24A, F23A, C101 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F22, F23, F24, C103, C101 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C96, F17A, F16A, F18A, C93 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C96, C93, F18, F16, F17 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C91, F14, F13, F15, C95 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C91, C95, F14A, F15A, F13A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F1A, C75, C79, F3A, F2A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C75, C79, F3, F2, F1 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C104, C99, F19, F20, F21 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F20A, C104, F21A, F19A, C99 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C17A, C16, C18A, C10 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C18, C16, C17, C10 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61, C67, C68, C68A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61, C67, C68, C69 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C4S, C3S, C2S, C1S, O1S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C59, C64, C65, C66 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C59, C64, C65A, C66A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C1, C6 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C25, C31, C32, C33 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C1, C6, C5, C4, C3, C2 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Fixed Sof: F2A(0.51109) F18A(0.80812) F16A(0.80812) F21(0.60504) F1A(0.51109) F22A(0.74515) F23A(0.74515) F3A(0.51109) F13(0.77559) F19(0.60504) F20(0.60504) F14(0.77559) F15(0.77559) F17A(0.80812) F10A(0.59068) F11A(0.59068) F12A(0.59068) F5(0.62763) C17(0.58) H17A(0.58) H17B(0.58) H17C(0.58) F9A(0.5115) H64(0.67) H64A(0.33) C18(0.58) H18A(0.58) H18B(0.58) H18C(0.58) C66(0.67) H66A(0.67) H66B(0.67) H66C(0.67) F4(0.62763) F24A(0.74515) F7A(0.5115) F8A(0.5115) H16(0.58) H16A(0.42) F6(0.62763) C65(0.67) H65A(0.67) H65B(0.67) H65C(0.67) F9(0.4885) F8(0.4885) F7(0.4885) F10(0.40932) F12(0.40932) F11(0.40932) F6A(0.37237) F5A(0.37237) F4A(0.37237) F23(0.25485) F22(0.25485) F24(0.25485) F16(0.19188) F18(0.19188) F17(0.19188) F15A(0.22441) F14A(0.22441) F13A(0.22441) F3(0.48891) F2(0.48891) F1(0.48891) F21A(0.39496) F20A(0.39496) F19A(0.39496) C18A(0.42) H18D(0.42) H18E(0.42) H18F(0.42) C17A(0.42) H17D(0.42) H17E(0.42) H17F(0.42) H67(0.68) H67A(0.32) C69(0.68) H69A(0.68) H69B(0.68) H69C(0.68) C68A(0.32) H68D(0.32) H68E(0.32) H68F(0.32) O1S(0.25) C3S(0.25) H3SA(0.25) H3SB(0.25) C2S(0.25) H2SA(0.25) H2SB(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25) H1SC(0.25) C4S(0.25) H4SA(0.25) H4SB(0.25) H4SC(0.25) C65A(0.33) H65D(0.33) H65E(0.33) H65F(0.33) C66A(0.33) H66D(0.33) H66E(0.33) H66F(0.33) 5.a Ternary CH refined with riding coordinates: C70(H70), C64(H64), C64(H64A), C16(H16), C16(H16A), C55(H55), C13(H13), C49(H49), C52(H52), C19(H19), C67(H67), C67(H67A), C34(H34), C28(H28), C31(H31) 5.b Secondary CH2 refined with riding coordinates: C3S(H3SA,H3SB), C2S(H2SA,H2SB) 5.c Aromatic/amide H refined with riding coordinates: C78(H78), C9(H9), C39(H39), N1(H1), C41(H41), C11(H11), C84(H84), C40(H40), C102(H102), C62(H62), C100(H100), C94(H94), C90(H90), C98(H98), C74(H74), C92(H92), C60(H60), C82(H82), C86(H86), C76(H76), C45(H45), C47(H47), C26(H26), C3(H3), C4(H4), C24(H24), C5(H5) 5.d Idealised Me refined as rotating group: C51(H51A,H51B,H51C), C15(H15A,H15B,H15C), C54(H54A,H54B,H54C), C21(H21A,H21B, H21C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C14(H14A,H14B,H14C), C20(H20A, H20B,H20C), C57(H57A,H57B,H57C), C50(H50A,H50B,H50C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C66(H66A,H66B, H66C), C65(H65A,H65B,H65C), C18A(H18D,H18E,H18F), C17A(H17D,H17E,H17F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C68A(H68D,H68E,H68F), C1S(H1SA,H1SB, H1SC), C4S(H4SA,H4SB,H4SC), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C29(H29A,H29B, H29C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 U1 U 0.98618(2) 0.63049(2) 0.62091(2) 0.03342(7) Uani 1 1 d . . . . . F2A F 0.3392(10) 1.0298(10) 0.5475(3) 0.091(4) Uani 0.5111 1 d D U P A 1 F18A F 0.6431(6) 1.2770(7) 0.5045(3) 0.120(3) Uani 0.8081 1 d D U P B 1 C51 C 1.3044(7) 0.7383(7) 0.5843(3) 0.086(4) Uani 1 1 d . . . . . H51A H 1.3423 0.7173 0.6019 0.129 Uiso 1 1 calc GR . . . . H51B H 1.3261 0.7923 0.5780 0.129 Uiso 1 1 calc GR . . . . H51C H 1.3075 0.7010 0.5661 0.129 Uiso 1 1 calc GR . . . . C15 C 0.6971(8) 0.7622(6) 0.6684(3) 0.098(4) Uani 1 1 d . . . . . H15A H 0.6547 0.7473 0.6512 0.146 Uiso 1 1 calc GR . . . . H15B H 0.6816 0.8163 0.6766 0.146 Uiso 1 1 calc GR . . . . H15C H 0.6931 0.7221 0.6857 0.146 Uiso 1 1 calc GR . . . . C54 C 1.2854(7) 0.4669(7) 0.6583(2) 0.084(4) Uani 1 1 d . . . . . H54A H 1.3028 0.4338 0.6769 0.127 Uiso 1 1 calc GR . . . . H54B H 1.3175 0.5192 0.6592 0.127 Uiso 1 1 calc GR . . . . H54C H 1.3012 0.4381 0.6387 0.127 Uiso 1 1 calc GR . . . . F16A F 0.5315(7) 1.1959(5) 0.5042(2) 0.098(3) Uani 0.8081 1 d D U P B 1 F21 F 0.6204(10) 0.9598(10) 0.6608(5) 0.090(4) Uani 0.605 1 d D U P C 1 C21 C 0.8216(7) 0.4463(6) 0.7076(2) 0.078(3) Uani 1 1 d . . . . . H21A H 0.8437 0.4116 0.7251 0.117 Uiso 1 1 calc GR . . . . H21B H 0.7821 0.4144 0.6934 0.117 Uiso 1 1 calc GR . . . . H21C H 0.7875 0.4922 0.7164 0.117 Uiso 1 1 calc GR . . . . C53 C 1.1561(7) 0.5224(6) 0.68977(18) 0.069(3) Uani 1 1 d . . . . . H53A H 1.1922 0.5716 0.6936 0.103 Uiso 1 1 calc GR . . . . H53B H 1.1651 0.4843 0.7075 0.103 Uiso 1 1 calc GR . . . . H53C H 1.0919 0.5371 0.6881 0.103 Uiso 1 1 calc GR . . . . F1A F 0.2807(11) 0.9589(11) 0.5849(4) 0.076(4) Uani 0.5111 1 d D U P A 1 C56 C 0.9836(8) 0.4282(7) 0.5585(3) 0.093(4) Uani 1 1 d . . . . . H56A H 1.0204 0.3817 0.5655 0.140 Uiso 1 1 calc GR . . . . H56B H 0.9442 0.4115 0.5406 0.140 Uiso 1 1 calc GR . . . . H56C H 0.9465 0.4473 0.5762 0.140 Uiso 1 1 calc GR . . . . F22A F 0.8676(8) 1.1696(7) 0.5926(3) 0.123(4) Uani 0.7451 1 d D U P D 1 F23A F 0.8403(6) 1.2903(6) 0.6050(3) 0.107(3) Uani 0.7451 1 d D U P D 1 F3A F 0.4254(9) 0.9750(12) 0.5819(5) 0.100(5) Uani 0.5111 1 d D U P A 1 F13 F 0.3704(7) 1.5245(8) 0.5248(2) 0.101(3) Uani 0.7756 1 d D U P E 1 F19 F 0.7270(10) 0.9967(13) 0.6930(5) 0.099(5) Uani 0.605 1 d D U P C 1 F20 F 0.5899(9) 1.0299(11) 0.7022(3) 0.086(4) Uani 0.605 1 d D U P C 1 C14 C 0.7998(7) 0.8215(5) 0.6278(2) 0.072(3) Uani 1 1 d . . . . . H14A H 0.7844 0.8766 0.6349 0.108 Uiso 1 1 calc GR . . . . H14B H 0.7574 0.8044 0.6109 0.108 Uiso 1 1 calc GR . . . . H14C H 0.8616 0.8211 0.6197 0.108 Uiso 1 1 calc GR . . . . C20 C 0.9559(8) 0.4087(6) 0.6745(2) 0.073(3) Uani 1 1 d . . . . . H20A H 0.9138 0.3686 0.6653 0.110 Uiso 1 1 calc GR . . . . H20B H 0.9927 0.3827 0.6913 0.110 Uiso 1 1 calc GR . . . . H20C H 0.9955 0.4294 0.6578 0.110 Uiso 1 1 calc GR . . . . F14 F 0.3081(6) 1.4985(7) 0.5689(2) 0.100(3) Uani 0.7756 1 d D U P E 1 C57 C 1.1162(8) 0.4613(7) 0.5258(2) 0.082(3) Uani 1 1 d . . . . . H57A H 1.0876 0.4214 0.5115 0.123 Uiso 1 1 calc GR . . . . H57B H 1.1635 0.4344 0.5387 0.123 Uiso 1 1 calc GR . . . . H57C H 1.1433 0.5050 0.5132 0.123 Uiso 1 1 calc GR . . . . C50 C 1.2011(7) 0.7967(6) 0.6255(2) 0.070(3) Uani 1 1 d . . . . . H50A H 1.2295 0.8497 0.6216 0.105 Uiso 1 1 calc GR . . . . H50B H 1.2332 0.7690 0.6430 0.105 Uiso 1 1 calc GR . . . . H50C H 1.1377 0.8049 0.6312 0.105 Uiso 1 1 calc GR . . . . F15 F 0.4301(7) 1.5651(5) 0.5679(3) 0.104(3) Uani 0.7756 1 d D U P E 1 F17A F 0.5212(8) 1.3044(7) 0.4776(2) 0.122(3) Uani 0.8081 1 d D U P B 1 C73 C 0.4057(5) 1.2075(5) 0.62250(19) 0.0464(17) Uani 1 1 d . . . . . C71 C 1.0318(9) 0.9496(8) 0.5935(2) 0.103(5) Uani 1 1 d . . . . . H71A H 0.9917 0.9957 0.5978 0.155 Uiso 1 1 calc GR . . . . H71B H 1.0939 0.9636 0.6000 0.155 Uiso 1 1 calc GR . . . . H71C H 1.0118 0.9018 0.6055 0.155 Uiso 1 1 calc GR . . . . F10A F 0.5933(11) 1.5641(9) 0.7118(3) 0.115(4) Uani 0.5907 1 d D U P F 1 C48 C 1.0937(5) 0.5395(4) 0.57565(16) 0.0364(15) Uani 1 1 d . . . . . C72 C 1.0720(8) 0.9967(9) 0.5393(3) 0.108(5) Uani 1 1 d . . . . . H72A H 1.1350 1.0040 0.5464 0.162 Uiso 1 1 calc GR . . . . H72B H 1.0387 1.0478 0.5422 0.162 Uiso 1 1 calc GR . . . . H72C H 1.0706 0.9816 0.5166 0.162 Uiso 1 1 calc GR . . . . C104 C 0.6517(6) 1.0236(5) 0.6783(2) 0.076(2) Uani 1 1 d D U . . . C78 C 0.3190(5) 1.2301(5) 0.63236(19) 0.0474(18) Uani 1 1 d . . . . . H78 H 0.3123 1.2794 0.6439 0.057 Uiso 1 1 calc R . . . . C83 C 0.4533(7) 1.3456(6) 0.7145(2) 0.063(2) Uani 1 1 d D U . . . C9 C 0.7872(5) 0.6417(5) 0.61766(19) 0.0477(18) Uani 1 1 d . . . . . H9 H 0.7612 0.6770 0.6021 0.057 Uiso 1 1 calc R . . . . C1 C 0.9789(6) 0.7042(4) 0.69604(16) 0.0474(17) Uani 1 1 d . U . . . F11A F 0.6286(8) 1.5493(9) 0.6641(3) 0.094(4) Uani 0.5907 1 d D U P F 1 C39 C 1.1465(5) 0.6789(4) 0.51786(16) 0.0433(17) Uani 1 1 d . . . . . H39 H 1.2000 0.6472 0.5161 0.052 Uiso 1 1 calc R . . . . C75 C 0.3361(6) 1.0858(5) 0.5977(2) 0.0547(18) Uani 1 1 d D U . . . N1 N 1.0174(4) 0.7045(4) 0.66585(13) 0.0408(13) Uani 1 1 d . . . . . H1 H 1.0619 0.7397 0.6638 0.049 Uiso 1 1 calc R . . . . C8 C 0.8151(5) 0.6739(4) 0.6475(2) 0.0461(18) Uani 1 1 d . . . . . F12A F 0.4951(9) 1.5916(7) 0.6762(4) 0.119(4) Uani 0.5907 1 d D U P F 1 F5 F 0.1579(6) 1.2556(7) 0.6643(3) 0.092(3) Uani 0.6276 1 d D U P G 1 C17 C 0.7776(14) 0.5762(12) 0.5512(3) 0.083(6) Uani 0.58 1 d D U P H 1 H17A H 0.8429 0.5750 0.5475 0.124 Uiso 0.58 1 calc GR . P H 1 H17B H 0.7584 0.6325 0.5550 0.124 Uiso 0.58 1 calc GR . P H 1 H17C H 0.7452 0.5545 0.5325 0.124 Uiso 0.58 1 calc GR . P H 1 C37 C 1.0155(5) 0.7216(4) 0.54878(14) 0.0342(14) Uani 1 1 d . . . . . C12 C 0.8678(6) 0.5384(5) 0.66362(19) 0.052(2) Uani 1 1 d . . . . . C41 C 1.0469(6) 0.7807(5) 0.49706(16) 0.0489(19) Uani 1 1 d . . . . . H41 H 1.0315 0.8182 0.4806 0.059 Uiso 1 1 calc R . . . . C7 C 0.8577(6) 0.6232(5) 0.67016(17) 0.0492(18) Uani 1 1 d . . . . . C11 C 0.8389(6) 0.5103(5) 0.63379(19) 0.057(2) Uani 1 1 d . . . . . H11 H 0.8484 0.4544 0.6290 0.068 Uiso 1 1 calc R . . . . N2 N 0.9683(4) 0.7131(3) 0.57742(13) 0.0326(12) Uani 1 1 d . . . . . C84 C 0.4878(7) 1.4245(6) 0.7139(2) 0.066(2) Uani 1 1 d . . . . . H84 H 0.4854 1.4579 0.7324 0.079 Uiso 1 1 calc R . . . . C93 C 0.5211(8) 1.3158(6) 0.5345(2) 0.074(3) Uani 1 1 d D U . . . C40 C 1.1212(6) 0.7313(5) 0.49355(16) 0.0463(18) Uani 1 1 d . . . . . H40 H 1.1551 0.7332 0.4745 0.056 Uiso 1 1 calc R . . . . C102 C 0.6709(6) 1.2337(5) 0.6217(2) 0.056(2) Uani 1 1 d . . . . . H102 H 0.6753 1.2813 0.6089 0.067 Uiso 1 1 calc R . . . . C96 C 0.5549(7) 1.2751(6) 0.5064(2) 0.097(3) Uani 1 1 d D U . . . C10 C 0.7971(6) 0.5584(5) 0.61056(19) 0.054(2) Uani 1 1 d D U . . . C46 C 1.1571(5) 0.5332(4) 0.63000(17) 0.0418(16) Uani 1 1 d . . . . . C89 C 0.4968(6) 1.3155(5) 0.5926(2) 0.052(2) Uani 1 1 d . . . . . C62 C 0.8647(7) 0.9648(5) 0.5505(2) 0.063(2) Uani 1 1 d . . . . . H62 H 0.8771 1.0139 0.5618 0.076 Uiso 1 1 calc R . . . . C61 C 0.7775(7) 0.9517(6) 0.5394(3) 0.072(3) Uani 1 1 d D U . . . C100 C 0.7433(5) 1.1190(5) 0.6478(2) 0.061(2) Uani 1 1 d . . . . . H100 H 0.7961 1.0881 0.6527 0.074 Uiso 1 1 calc R . . . . C70 C 1.0290(7) 0.9306(5) 0.5585(2) 0.056(2) Uani 1 1 d . . . . . H70 H 1.0666 0.8806 0.5555 0.067 Uiso 1 1 calc R . . . . C94 C 0.5313(6) 1.2797(6) 0.5645(2) 0.064(2) Uani 1 1 d . . . . . H94 H 0.5625 1.2292 0.5662 0.077 Uiso 1 1 calc R . . . . F9A F 0.3457(12) 1.3607(9) 0.7546(4) 0.123(5) Uani 0.5115 1 d D U P I 1 C77 C 0.2421(6) 1.1832(6) 0.6259(2) 0.059(2) Uani 1 1 d D U . . . C90 C 0.4487(5) 1.3883(5) 0.58752(19) 0.0465(17) Uani 1 1 d . . . . . H90 H 0.4218 1.4137 0.6054 0.056 Uiso 1 1 calc R . . . . C97 C 0.5864(5) 1.2109(4) 0.6328(2) 0.0452(17) Uani 1 1 d . . . . . B1 B 0.4951(6) 1.2664(5) 0.6264(2) 0.047(2) Uani 1 1 d . . . . . C98 C 0.5834(5) 1.1420(5) 0.6520(2) 0.0492(18) Uani 1 1 d . . . . . H98 H 0.5269 1.1260 0.6605 0.059 Uiso 1 1 calc R . . . . C63 C 0.9354(6) 0.9103(4) 0.54609(17) 0.0453(17) Uani 1 1 d . . . . . C81 C 0.4887(5) 1.3258(5) 0.6577(2) 0.0496(19) Uani 1 1 d . . . . . C91 C 0.4382(6) 1.4252(5) 0.5581(2) 0.058(2) Uani 1 1 d D U . . . C74 C 0.4120(5) 1.1353(5) 0.60542(19) 0.0499(17) Uani 1 1 d . . . . . H74 H 0.4700 1.1183 0.5986 0.060 Uiso 1 1 calc R . . . . C64 C 0.8104(6) 0.7489(5) 0.4959(2) 0.060(2) Uani 1 1 d D U . . . H64 H 0.8505 0.7031 0.5031 0.072 Uiso 0.67 1 calc R . P J 1 H64A H 0.8669 0.7164 0.4929 0.072 Uiso 0.33 1 calc R . P K 2 C92 C 0.4738(6) 1.3904(6) 0.5310(2) 0.066(2) Uani 1 1 d . . . . . H92 H 0.4667 1.4157 0.5107 0.079 Uiso 1 1 calc R . . . . C80 C 0.1550(6) 1.2111(6) 0.6359(2) 0.081(2) Uani 1 1 d D U . . . C85 C 0.5256(6) 1.4541(6) 0.6861(2) 0.064(2) Uani 1 1 d D U . . . C60 C 0.7630(7) 0.8806(6) 0.5215(2) 0.068(2) Uani 1 1 d . . . . . H60 H 0.7044 0.8708 0.5126 0.082 Uiso 1 1 calc R . . . . C82 C 0.4533(6) 1.2977(5) 0.6863(2) 0.058(2) Uani 1 1 d . . . . . H82 H 0.4281 1.2444 0.6870 0.069 Uiso 1 1 calc R . . . . C6 C 0.8981(7) 0.6604(5) 0.69958(19) 0.057(2) Uani 1 1 d . U . L 1 C18 C 0.6642(12) 0.4926(17) 0.5856(5) 0.108(8) Uani 0.58 1 d D U P H 1 H18A H 0.6432 0.4623 0.5667 0.162 Uiso 0.58 1 calc GR . P H 1 H18B H 0.6227 0.5380 0.5896 0.162 Uiso 0.58 1 calc GR . P H 1 H18C H 0.6657 0.4562 0.6041 0.162 Uiso 0.58 1 calc GR . P H 1 C87 C 0.4143(7) 1.3141(6) 0.7425(2) 0.095(3) Uani 1 1 d D U . . . C66 C 0.8313(11) 0.7690(9) 0.4604(3) 0.073(4) Uani 0.67 1 d D U P M 1 H66A H 0.8914 0.7939 0.4591 0.109 Uiso 0.67 1 calc GR . P M 1 H66B H 0.7857 0.8070 0.4520 0.109 Uiso 0.67 1 calc GR . P M 1 H66C H 0.8299 0.7186 0.4478 0.109 Uiso 0.67 1 calc GR . P M 1 F4 F 0.0975(7) 1.1532(7) 0.6446(4) 0.110(4) Uani 0.6276 1 d D U P G 1 F24A F 0.9018(6) 1.2151(7) 0.6395(3) 0.113(3) Uani 0.7451 1 d D U P D 1 F7A F 0.3705(12) 1.2421(8) 0.7418(3) 0.097(4) Uani 0.5115 1 d D U P I 1 C95 C 0.3903(6) 1.4994(5) 0.5547(2) 0.077(2) Uani 1 1 d D U . . . F8A F 0.4729(12) 1.3055(15) 0.7677(4) 0.146(6) Uani 0.5115 1 d D U P I 1 C79 C 0.3470(6) 1.0139(5) 0.5794(2) 0.075(2) Uani 1 1 d D U . . . C99 C 0.6604(6) 1.0947(5) 0.6593(2) 0.058(2) Uani 1 1 d D U . . . C59 C 0.8313(6) 0.8234(4) 0.5161(2) 0.0490(18) Uani 1 1 d D U . . . C88 C 0.5590(7) 1.5356(5) 0.6836(2) 0.084(2) Uani 1 1 d D U . . . C86 C 0.5255(6) 1.4050(5) 0.6585(2) 0.054(2) Uani 1 1 d . . . . . H86 H 0.5514 1.4262 0.6397 0.064 Uiso 1 1 calc R . . . . C16 C 0.7565(7) 0.5250(6) 0.5800(2) 0.072(3) Uani 1 1 d D U . . . H16 H 0.7928 0.4744 0.5763 0.087 Uiso 0.58 1 calc R . P H 1 H16A H 0.7948 0.5409 0.5615 0.087 Uiso 0.42 1 calc R . P H 2 C76 C 0.2514(6) 1.1104(5) 0.6083(2) 0.060(2) Uani 1 1 d . . . . . H76 H 0.1996 1.0779 0.6037 0.072 Uiso 1 1 calc R . . . . C101 C 0.7497(6) 1.1894(5) 0.6287(2) 0.062(2) Uani 1 1 d D U . . . C55 C 1.0456(5) 0.4971(5) 0.54764(18) 0.0462(18) Uani 1 1 d . . . . . H55 H 1.0089 0.5382 0.5355 0.055 Uiso 1 1 calc R . . . . F6 F 0.1106(10) 1.2628(8) 0.6171(4) 0.109(5) Uani 0.6276 1 d D U P G 1 C13 C 0.7936(7) 0.7633(5) 0.6556(2) 0.061(2) Uani 1 1 d . . . . . H13 H 0.8358 0.7820 0.6730 0.074 Uiso 1 1 calc R . . . . C49 C 1.2055(5) 0.7449(5) 0.59534(18) 0.0461(17) Uani 1 1 d . . . . . H49 H 1.1697 0.7730 0.5781 0.055 Uiso 1 1 calc R . . . . C43 C 1.1207(4) 0.6216(4) 0.57328(14) 0.0324(13) Uani 1 1 d . . . . . C52 C 1.1858(6) 0.4819(5) 0.65852(19) 0.055(2) Uani 1 1 d . . . . . H52 H 1.1546 0.4280 0.6567 0.067 Uiso 1 1 calc R . . . . C19 C 0.9028(7) 0.4790(5) 0.6887(2) 0.058(2) Uani 1 1 d . . . . . H19 H 0.9436 0.5094 0.7038 0.069 Uiso 1 1 calc R . . . . C38 C 1.0939(5) 0.6724(4) 0.54482(15) 0.0361(15) Uani 1 1 d . . . . . C44 C 1.1689(5) 0.6596(4) 0.59869(16) 0.0369(15) Uani 1 1 d . . . . . C42 C 0.9932(5) 0.7772(4) 0.52430(16) 0.0360(14) Uani 1 1 d . . . . . C58 C 0.9174(5) 0.8380(4) 0.52859(16) 0.0413(16) Uani 1 1 d . . . . . C45 C 1.1842(5) 0.6141(4) 0.62669(15) 0.0398(16) Uani 1 1 d . . . . . H45 H 1.2144 0.6398 0.6442 0.048 Uiso 1 1 calc R . . . . C47 C 1.1120(5) 0.4979(4) 0.60405(17) 0.0411(16) Uani 1 1 d . . . . . H47 H 1.0927 0.4428 0.6058 0.049 Uiso 1 1 calc R . . . . C103 C 0.8350(6) 1.2131(6) 0.6166(2) 0.083(3) Uani 1 1 d D U . . . C65 C 0.7128(8) 0.7206(9) 0.4965(4) 0.077(4) Uani 0.67 1 d D U P M 1 H65A H 0.7110 0.6609 0.4967 0.116 Uiso 0.67 1 calc GR . P M 1 H65B H 0.6804 0.7411 0.4776 0.116 Uiso 0.67 1 calc GR . P M 1 H65C H 0.6841 0.7415 0.5158 0.116 Uiso 0.67 1 calc GR . P M 1 F9 F 0.4339(14) 1.3542(9) 0.7696(3) 0.106(5) Uani 0.4885 1 d D U P I 2 F8 F 0.4391(15) 1.2369(8) 0.7492(4) 0.117(5) Uani 0.4885 1 d D U P I 2 F7 F 0.3227(9) 1.3080(15) 0.7413(4) 0.135(5) Uani 0.4885 1 d D U P I 2 F10 F 0.5360(14) 1.5861(10) 0.7073(4) 0.096(5) Uani 0.4093 1 d D U P F 2 F12 F 0.5279(15) 1.5765(10) 0.6572(4) 0.110(5) Uani 0.4093 1 d D U P F 2 F11 F 0.6495(9) 1.5399(15) 0.6806(5) 0.112(6) Uani 0.4093 1 d D U P F 2 F6A F 0.1358(17) 1.2873(9) 0.6252(6) 0.088(6) Uani 0.3724 1 d D U P G 2 F5A F 0.1337(16) 1.2035(17) 0.6657(4) 0.123(6) Uani 0.3724 1 d D U P G 2 F4A F 0.0886(10) 1.1685(11) 0.6198(5) 0.090(4) Uani 0.3724 1 d D U P G 2 F23 F 0.8320(19) 1.226(2) 0.5845(4) 0.109(6) Uani 0.2548 1 d D U P D 2 F22 F 0.8962(14) 1.1533(13) 0.6194(8) 0.092(6) Uani 0.2548 1 d D U P D 2 F24 F 0.869(2) 1.2828(13) 0.6272(8) 0.106(7) Uani 0.2548 1 d D U P D 2 F16 F 0.628(2) 1.225(2) 0.5183(8) 0.114(7) Uani 0.1919 1 d D U P B 2 F18 F 0.616(3) 1.327(2) 0.4913(11) 0.114(8) Uani 0.1919 1 d D U P B 2 F17 F 0.518(3) 1.214(2) 0.4874(10) 0.132(10) Uani 0.1919 1 d D U P B 2 F15A F 0.4510(18) 1.5616(16) 0.5494(8) 0.093(7) Uani 0.2244 1 d D U P E 2 F14A F 0.347(2) 1.5331(19) 0.5800(5) 0.092(7) Uani 0.2244 1 d D U P E 2 F13A F 0.3325(19) 1.509(3) 0.5297(6) 0.094(7) Uani 0.2244 1 d D U P E 2 F3 F 0.4062(11) 0.9596(11) 0.5935(4) 0.086(4) Uani 0.4889 1 d D U P A 2 F2 F 0.3926(11) 1.0209(12) 0.5513(3) 0.108(5) Uani 0.4889 1 d D U P A 2 F1 F 0.2764(12) 0.9655(14) 0.5725(5) 0.098(6) Uani 0.4889 1 d D U P A 2 F21A F 0.5930(15) 0.9653(15) 0.6678(8) 0.086(6) Uani 0.395 1 d D U P C 2 F20A F 0.6200(14) 1.0398(18) 0.7081(4) 0.088(6) Uani 0.395 1 d D U P C 2 F19A F 0.7288(14) 0.9809(19) 0.6842(7) 0.083(6) Uani 0.395 1 d D U P C 2 C18A C 0.7340(19) 0.4360(11) 0.5780(6) 0.078(6) Uani 0.42 1 d D U P H 2 H18D H 0.7830 0.4070 0.5673 0.117 Uiso 0.42 1 calc GR . P H 2 H18E H 0.6774 0.4287 0.5658 0.117 Uiso 0.42 1 calc GR . P H 2 H18F H 0.7270 0.4140 0.5996 0.117 Uiso 0.42 1 calc GR . P H 2 C17A C 0.6570(13) 0.5552(18) 0.5742(7) 0.094(7) Uani 0.42 1 d D U P H 2 H17D H 0.6302 0.5261 0.5559 0.141 Uiso 0.42 1 calc GR . P H 2 H17E H 0.6572 0.6138 0.5698 0.141 Uiso 0.42 1 calc GR . P H 2 H17F H 0.6213 0.5444 0.5933 0.141 Uiso 0.42 1 calc GR . P H 2 C67 C 0.7004(8) 1.0119(7) 0.5429(3) 0.112(4) Uani 1 1 d D U . . . H67 H 0.6495 0.9916 0.5291 0.135 Uiso 0.68 1 calc R . P N 1 H67A H 0.7232 1.0682 0.5386 0.135 Uiso 0.32 1 calc R . P O 2 C68 C 0.6697(10) 1.0073(10) 0.5758(4) 0.147(6) Uani 1 1 d D U . . . H68A H 0.7221 1.0096 0.5904 0.221 Uiso 1 1 calc GR . . . . H68B H 0.6372 0.9559 0.5790 0.221 Uiso 1 1 calc GR . . . . H68C H 0.6293 1.0532 0.5801 0.221 Uiso 1 1 calc GR . . . . C69 C 0.7251(13) 1.0919(9) 0.5306(6) 0.136(8) Uani 0.68 1 d D U P P 1 H69A H 0.7365 1.0879 0.5077 0.204 Uiso 0.68 1 calc GR . P P 1 H69B H 0.7799 1.1113 0.5417 0.204 Uiso 0.68 1 calc GR . P P 1 H69C H 0.6755 1.1303 0.5342 0.204 Uiso 0.68 1 calc GR . P P 1 C68A C 0.6094(17) 1.000(2) 0.5258(7) 0.145(14) Uani 0.32 1 d D U P P 2 H68D H 0.5863 0.9454 0.5303 0.218 Uiso 0.32 1 calc GR . P P 2 H68E H 0.6172 1.0066 0.5027 0.218 Uiso 0.32 1 calc GR . P P 2 H68F H 0.5663 1.0409 0.5334 0.218 Uiso 0.32 1 calc GR . P P 2 O1S O 0.5094(18) 0.7560(19) 0.6214(8) 0.086(8) Uani 0.25 1 d . U P . . C3S C 0.474(3) 0.795(3) 0.6418(13) 0.093(11) Uani 0.25 1 d . U P . . H3SA H 0.4200 0.8230 0.6325 0.112 Uiso 0.25 1 calc R . P . . H3SB H 0.5163 0.8377 0.6495 0.112 Uiso 0.25 1 calc R . P . . C2S C 0.548(3) 0.801(3) 0.5927(13) 0.093(11) Uani 0.25 1 d . U P . . H2SA H 0.4985 0.8341 0.5831 0.112 Uiso 0.25 1 calc R . P . . H2SB H 0.5947 0.8392 0.6007 0.112 Uiso 0.25 1 calc R . P . . C1S C 0.581(4) 0.759(3) 0.5714(15) 0.119(17) Uani 0.25 1 d . U P . . H1SA H 0.5329 0.7374 0.5576 0.179 Uiso 0.25 1 calc GR . P . . H1SB H 0.6158 0.7144 0.5810 0.179 Uiso 0.25 1 calc GR . P . . H1SC H 0.6215 0.7934 0.5587 0.179 Uiso 0.25 1 calc GR . P . . C4S C 0.446(4) 0.745(3) 0.6689(15) 0.116(17) Uani 0.25 1 d . U P . . H4SA H 0.3974 0.7730 0.6803 0.174 Uiso 0.25 1 calc GR . P . . H4SB H 0.4976 0.7366 0.6834 0.174 Uiso 0.25 1 calc GR . P . . H4SC H 0.4237 0.6923 0.6611 0.174 Uiso 0.25 1 calc GR . P . . C65A C 0.7436(19) 0.7005(18) 0.5164(6) 0.074(7) Uani 0.33 1 d D U P M 2 H65D H 0.7336 0.6466 0.5070 0.111 Uiso 0.33 1 calc GR . P M 2 H65E H 0.6860 0.7298 0.5174 0.111 Uiso 0.33 1 calc GR . P M 2 H65F H 0.7688 0.6942 0.5381 0.111 Uiso 0.33 1 calc GR . P M 2 C66A C 0.769(2) 0.769(2) 0.4638(5) 0.076(8) Uani 0.33 1 d D U P M 2 H66D H 0.7688 0.7197 0.4504 0.114 Uiso 0.33 1 calc GR . P M 2 H66E H 0.8034 0.8119 0.4536 0.114 Uiso 0.33 1 calc GR . P M 2 H66F H 0.7060 0.7869 0.4667 0.114 Uiso 0.33 1 calc GR . P M 2 H2 H 0.934(5) 0.747(4) 0.5756(15) 0.021(17) Uiso 1 1 d . . . . . C27 C 1.0779(6) 0.8846(5) 0.70737(17) 0.0515(19) Uani 1 1 d . . . . . C22 C 1.0931(6) 0.8054(5) 0.71885(17) 0.055(2) Uani 1 1 d . . . . . C34 C 0.9812(7) 0.9175(5) 0.7024(2) 0.059(2) Uani 1 1 d . . . . . H34 H 0.9407 0.8693 0.6991 0.070 Uiso 1 1 calc R . . . . C23 C 1.1819(8) 0.7803(6) 0.7256(2) 0.067(3) Uani 1 1 d . . . . . C2 C 1.0141(7) 0.7489(5) 0.72227(19) 0.059(2) Uani 1 1 d . U . . . C26 C 1.1524(7) 0.9354(6) 0.7026(2) 0.068(3) Uani 1 1 d . . . . . H26 H 1.1424 0.9890 0.6947 0.082 Uiso 1 1 calc R . . . . C25 C 1.2397(8) 0.9105(8) 0.7091(3) 0.082(3) Uani 1 1 d . U . . . C3 C 0.9714(10) 0.7420(6) 0.7517(2) 0.089(3) Uani 1 1 d . U . . . H3 H 0.9975 0.7680 0.7699 0.106 Uiso 1 1 calc R . . . . C4 C 0.8920(10) 0.6984(7) 0.7549(2) 0.103(4) Uani 1 1 d . U . . . H4 H 0.8634 0.6962 0.7751 0.124 Uiso 1 1 calc R . . . . C24 C 1.2531(9) 0.8319(7) 0.7207(3) 0.083(3) Uani 1 1 d . . . . . H24 H 1.3129 0.8137 0.7254 0.100 Uiso 1 1 calc R . . . . C5 C 0.8540(9) 0.6577(6) 0.7290(2) 0.083(3) Uani 1 1 d . U . . . H5 H 0.7990 0.6285 0.7311 0.100 Uiso 1 1 calc R . . L . C28 C 1.2031(10) 0.6972(7) 0.7409(3) 0.094(4) Uani 1 1 d . . . . . H28 H 1.1554 0.6579 0.7335 0.113 Uiso 1 1 calc R . . . . C36 C 0.9503(8) 0.9599(10) 0.7319(3) 0.111(5) Uani 1 1 d . . . . . H36A H 0.9591 0.9238 0.7503 0.166 Uiso 1 1 calc GR . . . . H36B H 0.8860 0.9736 0.7296 0.166 Uiso 1 1 calc GR . . . . H36C H 0.9856 1.0099 0.7351 0.166 Uiso 1 1 calc GR . . . . C35 C 0.9698(9) 0.9708(9) 0.6737(3) 0.108(5) Uani 1 1 d . . . . . H35A H 0.9965 1.0244 0.6782 0.162 Uiso 1 1 calc GR . . . . H35B H 0.9052 0.9772 0.6687 0.162 Uiso 1 1 calc GR . . . . H35C H 1.0001 0.9458 0.6555 0.162 Uiso 1 1 calc GR . . . . C30 C 1.1973(13) 0.7035(9) 0.7769(3) 0.156(8) Uani 1 1 d . . . . . H30A H 1.2459 0.7388 0.7850 0.234 Uiso 1 1 calc GR . . . . H30B H 1.2037 0.6491 0.7864 0.234 Uiso 1 1 calc GR . . . . H30C H 1.1386 0.7266 0.7826 0.234 Uiso 1 1 calc GR . . . . C31 C 1.3204(10) 0.9658(10) 0.7022(4) 0.123(5) Uani 1 1 d . U . . . H31 H 1.3689 0.9434 0.7167 0.148 Uiso 1 1 calc R . . . . C29 C 1.2946(10) 0.6633(8) 0.7309(4) 0.133(7) Uani 1 1 d . . . . . H29A H 1.3010 0.6693 0.7078 0.200 Uiso 1 1 calc GR . . . . H29B H 1.2985 0.6055 0.7366 0.200 Uiso 1 1 calc GR . . . . H29C H 1.3432 0.6934 0.7419 0.200 Uiso 1 1 calc GR . . . . C33 C 1.3175(12) 1.0485(10) 0.7110(5) 0.190(9) Uani 1 1 d . U . . . H33A H 1.2758 1.0777 0.6966 0.285 Uiso 1 1 calc GR . . . . H33B H 1.3782 1.0721 0.7095 0.285 Uiso 1 1 calc GR . . . . H33C H 1.2964 1.0533 0.7330 0.285 Uiso 1 1 calc GR . . . . C32 C 1.3567(12) 0.9542(11) 0.6715(4) 0.164(8) Uani 1 1 d . U . . . H32A H 1.3385 0.9006 0.6633 0.246 Uiso 1 1 calc GR . . . . H32B H 1.4229 0.9572 0.6728 0.246 Uiso 1 1 calc GR . . . . H32C H 1.3339 0.9968 0.6571 0.246 Uiso 1 1 calc GR . . . . 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 U1 0.03926(12) 0.02816(10) 0.03302(9) 0.00308(10) 0.00603(6) 0.00420(12) F2A 0.107(10) 0.083(8) 0.083(5) -0.016(5) 0.006(5) -0.005(8) F18A 0.098(5) 0.134(8) 0.131(8) 0.002(6) 0.062(5) 0.013(5) C51 0.060(7) 0.061(6) 0.137(11) -0.011(6) 0.031(7) -0.010(5) C15 0.093(9) 0.055(6) 0.147(11) 0.008(6) 0.077(8) 0.018(6) C54 0.072(7) 0.109(9) 0.073(6) 0.031(6) 0.012(5) 0.044(7) F16A 0.135(8) 0.088(4) 0.072(5) -0.004(4) 0.020(5) 0.011(5) F21 0.087(10) 0.046(5) 0.135(9) 0.010(5) -0.013(7) -0.003(6) C21 0.099(8) 0.063(6) 0.073(6) 0.027(5) 0.020(6) -0.024(6) C53 0.085(7) 0.083(7) 0.038(4) 0.007(4) 0.008(4) 0.019(6) F1A 0.076(7) 0.063(6) 0.091(9) -0.012(6) -0.002(6) -0.015(5) C56 0.098(9) 0.099(9) 0.082(7) -0.018(7) -0.006(6) -0.051(8) F22A 0.085(7) 0.109(7) 0.178(8) -0.057(7) 0.061(6) -0.030(5) F23A 0.044(5) 0.090(5) 0.187(10) -0.010(5) 0.032(5) -0.017(4) F3A 0.077(7) 0.095(10) 0.129(13) -0.032(8) -0.003(6) 0.008(6) F13 0.093(7) 0.115(7) 0.094(5) 0.038(4) 0.002(4) 0.016(6) F19 0.078(6) 0.076(9) 0.144(12) 0.022(8) -0.035(7) 0.021(5) F20 0.080(7) 0.066(8) 0.111(7) 0.034(5) -0.012(5) 0.011(6) C14 0.086(8) 0.039(5) 0.092(7) 0.005(4) 0.037(6) 0.011(5) C20 0.101(9) 0.059(5) 0.060(5) 0.001(4) -0.003(5) -0.001(6) F14 0.065(5) 0.123(8) 0.113(6) 0.037(5) 0.016(4) 0.043(4) C57 0.105(9) 0.077(7) 0.063(6) -0.029(5) -0.001(6) 0.009(7) C50 0.091(8) 0.053(5) 0.065(5) -0.012(4) 0.000(5) -0.026(5) F15 0.100(7) 0.075(4) 0.136(8) -0.003(5) -0.014(6) 0.034(4) F17A 0.158(8) 0.128(7) 0.080(5) 0.014(5) 0.039(5) 0.037(6) C73 0.037(4) 0.041(4) 0.061(4) 0.015(3) 0.002(3) 0.003(3) C71 0.114(11) 0.142(12) 0.053(6) -0.022(7) -0.001(6) -0.051(9) F10A 0.131(11) 0.097(9) 0.117(7) -0.024(6) 0.012(6) -0.043(8) C48 0.036(4) 0.034(3) 0.039(3) -0.007(3) 0.005(3) 0.013(3) C72 0.065(8) 0.154(13) 0.104(9) 0.066(9) -0.017(6) -0.029(8) C104 0.062(5) 0.050(4) 0.116(5) 0.011(4) -0.018(4) 0.010(3) C78 0.037(4) 0.043(4) 0.063(4) 0.012(3) 0.007(3) -0.003(3) C83 0.062(5) 0.062(5) 0.063(4) 0.006(4) 0.007(4) 0.005(4) C9 0.039(4) 0.041(4) 0.063(4) 0.008(3) 0.016(3) -0.004(3) C1 0.074(5) 0.035(3) 0.033(3) 0.000(3) 0.009(3) 0.004(3) F11A 0.094(7) 0.086(8) 0.103(8) -0.014(6) 0.018(6) -0.033(6) C39 0.050(5) 0.039(4) 0.041(3) -0.006(3) 0.004(3) 0.007(3) C75 0.044(5) 0.060(4) 0.060(4) 0.009(3) -0.008(3) 0.000(3) N1 0.043(4) 0.042(3) 0.038(3) -0.001(2) 0.005(2) 0.006(3) C8 0.037(4) 0.033(4) 0.068(5) 0.001(3) 0.026(3) -0.007(3) F12A 0.109(8) 0.062(6) 0.186(12) -0.005(7) 0.008(7) -0.016(5) F5 0.041(5) 0.108(7) 0.129(6) 0.011(5) 0.035(5) 0.000(5) C17 0.101(14) 0.096(12) 0.051(6) 0.005(7) -0.002(7) -0.035(11) C37 0.039(4) 0.033(3) 0.030(3) -0.004(2) 0.001(3) -0.001(3) C12 0.069(6) 0.038(4) 0.050(4) 0.008(3) 0.023(4) -0.016(4) C41 0.069(6) 0.047(4) 0.031(3) 0.004(3) 0.005(3) 0.007(4) C7 0.060(5) 0.042(4) 0.046(4) -0.003(3) 0.027(3) -0.007(4) C11 0.076(6) 0.042(4) 0.053(4) 0.002(3) 0.010(4) -0.023(4) N2 0.029(3) 0.030(3) 0.039(3) 0.000(2) 0.004(2) 0.005(3) C84 0.066(6) 0.058(5) 0.074(6) -0.011(5) -0.005(5) 0.002(5) C93 0.078(7) 0.068(5) 0.077(5) 0.008(4) 0.029(4) -0.003(5) C40 0.057(5) 0.048(4) 0.034(3) 0.000(3) 0.012(3) 0.001(4) C102 0.036(5) 0.050(5) 0.082(6) -0.001(4) 0.008(4) 0.003(4) C96 0.111(6) 0.092(6) 0.090(5) 0.009(4) 0.044(5) 0.012(5) C10 0.060(5) 0.050(4) 0.053(4) 0.001(3) 0.013(3) -0.016(4) C46 0.040(4) 0.043(4) 0.043(4) 0.006(3) 0.003(3) 0.011(3) C89 0.042(5) 0.040(4) 0.073(5) 0.008(4) 0.018(4) -0.004(4) C62 0.086(7) 0.037(4) 0.067(5) -0.002(4) 0.014(5) 0.008(4) C61 0.048(5) 0.051(5) 0.118(8) 0.012(5) 0.028(5) 0.013(4) C100 0.029(4) 0.057(5) 0.099(6) -0.016(5) -0.011(4) 0.013(4) C70 0.073(6) 0.041(4) 0.052(4) -0.006(3) -0.013(4) 0.007(4) C94 0.054(6) 0.059(5) 0.080(6) 0.004(5) 0.021(5) -0.003(4) F9A 0.149(10) 0.106(9) 0.117(10) -0.003(7) 0.067(8) -0.013(8) C77 0.040(4) 0.059(5) 0.078(5) 0.019(4) 0.008(3) 0.000(3) C90 0.036(4) 0.044(4) 0.060(4) 0.009(3) 0.009(3) 0.004(3) C97 0.026(4) 0.037(4) 0.072(5) -0.005(3) 0.002(3) 0.001(3) B1 0.029(5) 0.045(5) 0.069(6) 0.013(4) 0.001(4) 0.005(4) C98 0.031(4) 0.040(4) 0.076(5) -0.005(4) 0.000(3) 0.001(3) C63 0.059(5) 0.036(4) 0.041(4) 0.007(3) 0.004(3) 0.004(4) C81 0.035(4) 0.046(4) 0.068(5) 0.013(4) 0.004(3) 0.007(3) C91 0.041(4) 0.061(4) 0.072(5) 0.018(4) 0.007(4) 0.000(3) C74 0.033(4) 0.047(4) 0.070(5) 0.009(4) 0.001(3) -0.002(4) C64 0.054(5) 0.045(4) 0.081(5) 0.002(3) -0.020(4) 0.006(3) C92 0.063(6) 0.062(6) 0.073(5) 0.021(4) 0.019(4) -0.001(5) C80 0.040(4) 0.083(5) 0.120(6) 0.014(4) 0.020(4) 0.001(3) C85 0.049(5) 0.060(4) 0.084(6) -0.009(4) 0.007(4) -0.005(4) C60 0.052(5) 0.060(6) 0.092(7) 0.016(5) -0.004(4) 0.008(5) C82 0.057(6) 0.045(4) 0.072(5) 0.008(4) 0.004(4) 0.000(4) C6 0.085(5) 0.041(4) 0.047(4) -0.001(3) 0.015(3) -0.007(4) C18 0.105(10) 0.142(19) 0.077(11) -0.024(11) 0.025(8) -0.063(11) C87 0.130(7) 0.086(5) 0.071(5) 0.004(4) 0.028(4) -0.025(5) C66 0.084(10) 0.054(8) 0.080(6) -0.003(5) -0.022(6) 0.001(8) F4 0.053(6) 0.097(7) 0.182(11) 0.019(7) 0.042(7) -0.013(5) F24A 0.038(4) 0.129(8) 0.170(8) -0.015(6) -0.001(4) -0.019(5) F7A 0.128(10) 0.089(6) 0.074(7) -0.001(6) 0.037(8) -0.024(7) C95 0.070(5) 0.069(4) 0.092(5) 0.021(4) 0.004(4) 0.021(4) F8A 0.164(11) 0.181(15) 0.095(8) 0.019(9) 0.004(8) -0.025(10) C79 0.069(5) 0.066(4) 0.091(5) -0.010(4) 0.000(4) -0.007(3) C99 0.047(5) 0.042(3) 0.086(5) -0.007(3) -0.021(4) 0.008(3) C59 0.043(4) 0.040(4) 0.064(4) 0.006(3) -0.008(3) 0.009(3) C88 0.091(6) 0.060(4) 0.101(6) -0.011(4) 0.016(4) -0.022(4) C86 0.042(5) 0.041(4) 0.078(6) 0.003(4) 0.011(4) 0.003(4) C16 0.088(6) 0.070(5) 0.059(4) 0.001(4) 0.003(4) -0.026(5) C76 0.040(5) 0.062(5) 0.077(5) 0.017(4) -0.008(4) -0.008(4) C101 0.035(4) 0.054(5) 0.096(6) -0.019(4) -0.002(3) 0.004(3) C55 0.047(5) 0.040(4) 0.051(4) -0.011(3) -0.013(3) 0.007(3) F6 0.056(8) 0.128(9) 0.144(9) 0.030(8) 0.017(6) 0.031(7) C13 0.064(6) 0.042(4) 0.079(6) -0.002(4) 0.027(5) 0.002(4) C49 0.042(4) 0.051(4) 0.045(4) -0.003(3) 0.001(3) -0.001(4) C43 0.028(3) 0.034(3) 0.036(3) -0.004(3) 0.009(2) 0.006(3) C52 0.059(6) 0.055(5) 0.052(4) 0.003(4) 0.005(4) 0.023(4) C19 0.078(7) 0.043(4) 0.053(4) 0.006(4) 0.011(4) -0.012(4) C38 0.039(4) 0.036(3) 0.033(3) -0.006(3) -0.003(3) 0.000(3) C44 0.034(4) 0.037(3) 0.040(3) -0.003(3) 0.006(3) 0.003(3) C42 0.035(4) 0.035(3) 0.038(3) 0.002(3) 0.000(3) -0.002(3) C58 0.054(5) 0.035(3) 0.035(3) 0.010(3) 0.007(3) 0.000(3) C45 0.032(4) 0.051(4) 0.036(3) -0.006(3) 0.000(2) 0.007(3) C47 0.049(5) 0.028(3) 0.047(4) 0.004(3) 0.007(3) 0.004(3) C103 0.030(4) 0.083(5) 0.137(6) -0.024(4) 0.009(4) -0.005(3) C65 0.055(6) 0.063(8) 0.112(11) 0.004(8) -0.029(6) -0.001(5) F9 0.157(13) 0.097(9) 0.063(5) -0.001(6) 0.030(6) -0.026(9) F8 0.187(14) 0.090(6) 0.076(8) 0.019(6) 0.034(9) -0.011(7) F7 0.136(8) 0.168(14) 0.103(10) 0.018(10) 0.032(6) -0.042(7) F10 0.112(12) 0.066(8) 0.109(8) -0.014(7) 0.017(8) -0.022(8) F12 0.151(14) 0.059(8) 0.118(8) 0.002(7) -0.005(8) -0.028(8) F11 0.093(7) 0.104(12) 0.139(15) 0.001(11) 0.020(7) -0.029(6) F6A 0.045(11) 0.085(7) 0.133(14) 0.005(7) 0.006(8) 0.012(6) F5A 0.096(13) 0.157(16) 0.119(8) 0.018(7) 0.034(7) 0.004(11) F4A 0.034(6) 0.095(9) 0.141(11) -0.005(8) 0.021(6) 0.003(6) F23 0.058(13) 0.136(16) 0.135(8) -0.009(7) 0.018(7) -0.008(11) F22 0.037(8) 0.095(10) 0.146(16) -0.004(10) 0.025(9) 0.006(7) F24 0.078(14) 0.093(9) 0.148(16) -0.020(9) 0.011(11) -0.024(9) F16 0.134(12) 0.106(13) 0.103(15) 0.002(10) 0.045(10) 0.025(10) F18 0.125(15) 0.104(13) 0.115(16) 0.011(11) 0.056(12) 0.015(11) F17 0.164(18) 0.108(14) 0.124(16) 0.001(12) 0.024(13) 0.003(12) F15A 0.081(11) 0.074(9) 0.124(17) 0.025(9) 0.009(10) 0.016(8) F14A 0.088(14) 0.079(13) 0.110(10) 0.014(8) 0.016(9) 0.020(10) F13A 0.077(12) 0.099(16) 0.106(10) 0.026(9) -0.005(9) 0.020(10) F3 0.091(8) 0.070(7) 0.097(9) -0.022(6) 0.005(6) 0.012(6) F2 0.111(11) 0.115(11) 0.098(7) -0.020(6) 0.016(7) -0.010(9) F1 0.085(7) 0.088(9) 0.120(14) -0.020(9) -0.011(8) -0.017(6) F21A 0.071(10) 0.055(8) 0.131(13) 0.010(7) -0.024(9) 0.002(7) F20A 0.085(12) 0.063(9) 0.116(7) 0.010(6) -0.009(7) -0.001(9) F19A 0.071(7) 0.070(10) 0.106(12) 0.002(8) -0.027(7) 0.022(7) C18A 0.087(15) 0.074(8) 0.072(13) -0.001(7) 0.002(11) -0.025(7) C17A 0.092(9) 0.098(14) 0.092(17) 0.006(12) -0.007(9) -0.021(9) C67 0.083(7) 0.075(6) 0.180(12) -0.002(7) 0.032(7) 0.043(6) C68 0.113(11) 0.149(13) 0.182(11) -0.019(9) 0.041(8) 0.054(10) C69 0.105(14) 0.076(8) 0.23(2) 0.010(10) 0.039(14) 0.051(8) C68A 0.075(11) 0.18(4) 0.181(19) -0.03(2) 0.030(11) 0.060(14) O1S 0.048(15) 0.082(16) 0.13(2) -0.028(13) -0.030(14) 0.011(11) C3S 0.06(2) 0.08(2) 0.13(2) -0.028(15) -0.025(16) 0.014(15) C2S 0.06(2) 0.09(2) 0.13(2) -0.028(15) -0.026(15) 0.008(17) C1S 0.11(4) 0.09(3) 0.16(2) -0.04(2) 0.01(2) 0.00(3) C4S 0.11(4) 0.09(3) 0.15(2) -0.018(19) 0.00(2) 0.03(3) C65A 0.079(14) 0.062(12) 0.080(11) -0.004(9) -0.016(10) -0.012(11) C66A 0.079(18) 0.066(15) 0.081(8) -0.001(8) -0.025(9) 0.015(14) C27 0.069(5) 0.047(5) 0.039(3) -0.006(3) 0.004(3) -0.002(4) C22 0.073(6) 0.056(5) 0.035(3) -0.013(3) 0.003(4) 0.000(4) C34 0.071(6) 0.049(5) 0.055(5) 0.003(4) -0.006(4) -0.006(4) C23 0.082(7) 0.057(5) 0.061(5) -0.023(4) -0.016(5) 0.019(5) C2 0.096(6) 0.038(4) 0.044(3) -0.003(3) 0.004(4) 0.003(4) C26 0.086(8) 0.064(6) 0.056(5) -0.015(4) 0.016(5) -0.009(5) C25 0.060(6) 0.110(8) 0.076(6) -0.038(6) 0.013(5) -0.022(6) C3 0.153(9) 0.063(6) 0.050(4) -0.013(4) 0.024(5) -0.024(6) C4 0.174(9) 0.089(7) 0.046(4) -0.019(4) 0.038(5) -0.052(7) C24 0.083(8) 0.083(7) 0.082(7) -0.031(6) -0.012(6) 0.019(7) C5 0.134(8) 0.058(5) 0.059(4) -0.010(4) 0.036(5) -0.031(6) C28 0.120(11) 0.070(7) 0.091(8) -0.022(6) -0.021(8) 0.035(7) C36 0.090(10) 0.177(15) 0.066(7) -0.020(8) 0.006(6) 0.042(10) C35 0.117(12) 0.128(11) 0.079(8) 0.041(8) 0.002(7) 0.030(9) C30 0.28(3) 0.095(10) 0.087(10) 0.001(8) -0.050(13) 0.052(14) C31 0.090(9) 0.143(10) 0.138(10) -0.059(8) 0.037(7) -0.054(8) C29 0.116(13) 0.091(9) 0.190(17) -0.050(10) -0.057(12) 0.039(9) C33 0.177(17) 0.149(10) 0.25(2) -0.093(11) 0.121(15) -0.092(10) C32 0.166(15) 0.188(16) 0.141(11) -0.061(10) 0.079(10) -0.097(13) _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 U1 C48 2.905(6) . ? U1 C9 2.947(8) . ? U1 N1 2.281(6) . ? U1 C8 2.869(7) . ? U1 C12 2.939(7) . ? U1 C7 2.828(6) . ? U1 C11 2.992(8) . ? U1 N2 2.283(6) . ? U1 C43 2.843(6) . ? U1 C44 2.909(7) . ? U1 C45 2.945(7) . ? U1 C47 2.954(7) . ? F2A C79 1.364(11) . ? F18A C96 1.308(11) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C51 C49 1.543(12) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C15 C13 1.531(12) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C54 C52 1.491(12) . ? F16A C96 1.348(11) . ? F21 C104 1.354(12) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C21 C19 1.543(12) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C53 C52 1.538(11) . ? F1A C79 1.355(12) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56 C55 1.528(13) . ? F22A C103 1.330(10) . ? F23A C103 1.358(11) . ? F3A C79 1.325(12) . ? F13 C95 1.349(10) . ? F19 C104 1.339(11) . ? F20 C104 1.368(12) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 C13 1.510(12) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C20 C19 1.522(13) . ? F14 C95 1.361(10) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C57 C55 1.517(12) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C50 C49 1.525(11) . ? F15 C95 1.344(11) . ? F17A C96 1.382(11) . ? C73 C78 1.402(11) . ? C73 B1 1.643(12) . ? C73 C74 1.387(12) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C71 C70 1.500(12) . ? F10A C88 1.362(11) . ? C48 C55 1.529(9) . ? C48 C43 1.408(10) . ? C48 C47 1.395(9) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C72 C70 1.498(13) . ? C104 C99 1.418(10) . ? C104 F21A 1.358(13) . ? C104 F20A 1.365(13) . ? C104 F19A 1.357(13) . ? C78 H78 0.9500 . ? C78 C77 1.395(12) . ? C83 C84 1.392(13) . ? C83 C82 1.418(13) . ? C83 C87 1.412(10) . ? C9 H9 0.9500 . ? C9 C8 1.414(11) . ? C9 C10 1.406(11) . ? C1 N1 1.395(9) . ? C1 C6 1.403(13) . ? C1 C2 1.413(11) . ? F11A C88 1.343(11) . ? C39 H39 0.9500 . ? C39 C40 1.379(10) . ? C39 C38 1.385(10) . ? C75 C74 1.419(11) . ? C75 C79 1.416(10) . ? C75 C76 1.394(12) . ? N1 H1 0.8800 . ? C8 C7 1.403(12) . ? C8 C13 1.540(11) . ? F12A C88 1.351(12) . ? F5 C80 1.397(11) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C16 1.505(12) . ? C37 N2 1.403(8) . ? C37 C38 1.424(10) . ? C37 C42 1.407(9) . ? C12 C7 1.426(11) . ? C12 C11 1.392(11) . ? C12 C19 1.518(11) . ? C41 H41 0.9500 . ? C41 C40 1.375(11) . ? C41 C42 1.401(10) . ? C7 C6 1.492(11) . ? C11 H11 0.9500 . ? C11 C10 1.390(12) . ? N2 H2 0.76(7) . ? C84 H84 0.9500 . ? C84 C85 1.387(14) . ? C93 C96 1.449(10) . ? C93 C94 1.396(14) . ? C93 C92 1.417(14) . ? C40 H40 0.9500 . ? C102 H102 0.9500 . ? C102 C97 1.391(11) . ? C102 C101 1.400(12) . ? C96 F16 1.440(15) . ? C96 F18 1.404(15) . ? C96 F17 1.389(15) . ? C10 C16 1.510(10) . ? C46 C52 1.517(10) . ? C46 C45 1.394(10) . ? C46 C47 1.393(10) . ? C89 C94 1.418(12) . ? C89 C90 1.403(11) . ? C89 B1 1.627(12) . ? C62 H62 0.9500 . ? C62 C61 1.381(14) . ? C62 C63 1.390(12) . ? C61 C60 1.402(14) . ? C61 C67 1.516(11) . ? C100 H100 0.9500 . ? C100 C99 1.383(13) . ? C100 C101 1.408(13) . ? C70 H70 1.0000 . ? C70 C63 1.508(12) . ? C94 H94 0.9500 . ? F9A C87 1.374(12) . ? C77 C80 1.436(10) . ? C77 C76 1.411(13) . ? C90 H90 0.9500 . ? C90 C91 1.381(11) . ? C97 B1 1.647(11) . ? C97 C98 1.387(11) . ? B1 C81 1.639(13) . ? C98 H98 0.9500 . ? C98 C99 1.407(11) . ? C63 C58 1.417(10) . ? C81 C82 1.396(12) . ? C81 C86 1.408(11) . ? C91 C92 1.380(13) . ? C91 C95 1.413(10) . ? C74 H74 0.9500 . ? C64 H64 1.0000 . ? C64 H64A 1.0000 . ? C64 C66 1.557(12) . ? C64 C59 1.516(9) . ? C64 C65 1.516(12) . ? C64 C65A 1.541(15) . ? C64 C66A 1.504(14) . ? C92 H92 0.9500 . ? C80 F4 1.329(10) . ? C80 F6 1.323(11) . ? C80 F6A 1.356(13) . ? C80 F5A 1.299(13) . ? C80 F4A 1.373(12) . ? C85 C88 1.430(10) . ? C85 C86 1.408(13) . ? C60 H60 0.9500 . ? C60 C59 1.399(12) . ? C82 H82 0.9500 . ? C6 C5 1.402(12) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 C16 1.486(14) . ? C87 F7A 1.346(12) . ? C87 F8A 1.362(13) . ? C87 F9 1.343(12) . ? C87 F8 1.346(12) . ? C87 F7 1.358(13) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? F24A C103 1.365(10) . ? C95 F15A 1.378(14) . ? C95 F14A 1.364(14) . ? C95 F13A 1.349(14) . ? C79 F3 1.375(12) . ? C79 F2 1.369(12) . ? C79 F1 1.340(12) . ? C59 C58 1.388(11) . ? C88 F10 1.342(12) . ? C88 F12 1.370(13) . ? C88 F11 1.346(13) . ? C86 H86 0.9500 . ? C16 H16 1.0000 . ? C16 H16A 1.0000 . ? C16 C18A 1.499(14) . ? C16 C17A 1.567(15) . ? C76 H76 0.9500 . ? C101 C103 1.420(10) . ? C55 H55 1.0000 . ? C13 H13 1.0000 . ? C49 H49 1.0000 . ? C49 C44 1.507(10) . ? C43 C38 1.503(9) . ? C43 C44 1.416(9) . ? C52 H52 1.0000 . ? C19 H19 1.0000 . ? C44 C45 1.405(10) . ? C42 C58 1.513(10) . ? C45 H45 0.9500 . ? C47 H47 0.9500 . ? C103 F23 1.363(14) . ? C103 F22 1.339(13) . ? C103 F24 1.322(14) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C18A H18D 0.9800 . ? C18A H18E 0.9800 . ? C18A H18F 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C67 H67 1.0000 . ? C67 H67A 1.0000 . ? C67 C68 1.460(13) . ? C67 C69 1.457(14) . ? C67 C68A 1.527(16) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C68A H68D 0.9800 . ? C68A H68E 0.9800 . ? C68A H68F 0.9800 . ? O1S C3S 1.20(6) . ? O1S C2S 1.52(6) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C3S C4S 1.47(7) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C2S C1S 1.23(7) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? C65A H65D 0.9800 . ? C65A H65E 0.9800 . ? C65A H65F 0.9800 . ? C66A H66D 0.9800 . ? C66A H66E 0.9800 . ? C66A H66F 0.9800 . ? C27 C22 1.402(12) . ? C27 C34 1.539(13) . ? C27 C26 1.397(13) . ? C22 C23 1.401(13) . ? C22 C2 1.500(13) . ? C34 H34 1.0000 . ? C34 C36 1.495(13) . ? C34 C35 1.493(13) . ? C23 C24 1.368(16) . ? C23 C28 1.536(14) . ? C2 C3 1.398(13) . ? C26 H26 0.9500 . ? C26 C25 1.377(15) . ? C25 C24 1.390(17) . ? C25 C31 1.528(16) . ? C3 H3 0.9500 . ? C3 C4 1.383(16) . ? C4 H4 0.9500 . ? C4 C5 1.387(14) . ? C24 H24 0.9500 . ? C5 H5 0.9500 . ? C28 H28 1.0000 . ? C28 C30 1.516(17) . ? C28 C29 1.526(18) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31 1.0000 . ? C31 C33 1.41(2) . ? C31 C32 1.416(18) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 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 C48 U1 C9 123.9(2) . . ? C48 U1 C12 118.0(2) . . ? C48 U1 C11 100.7(2) . . ? C48 U1 C44 49.9(2) . . ? C48 U1 C45 56.91(19) . . ? C48 U1 C47 27.53(18) . . ? C9 U1 C11 47.3(2) . . ? C9 U1 C47 131.7(2) . . ? N1 U1 C48 134.9(2) . . ? N1 U1 C9 101.2(2) . . ? N1 U1 C8 73.5(2) . . ? N1 U1 C12 83.5(2) . . ? N1 U1 C7 63.3(2) . . ? N1 U1 C11 109.9(2) . . ? N1 U1 N2 111.2(2) . . ? N1 U1 C43 118.2(2) . . ? N1 U1 C44 90.0(2) . . ? N1 U1 C45 78.0(2) . . ? N1 U1 C47 118.0(2) . . ? C8 U1 C48 151.1(2) . . ? C8 U1 C9 28.1(2) . . ? C8 U1 C12 49.8(2) . . ? C8 U1 C11 56.3(2) . . ? C8 U1 C44 155.8(2) . . ? C8 U1 C45 150.6(2) . . ? C8 U1 C47 146.8(2) . . ? C12 U1 C9 57.1(2) . . ? C12 U1 C11 27.1(2) . . ? C12 U1 C45 120.2(2) . . ? C12 U1 C47 98.6(2) . . ? C7 U1 C48 146.6(2) . . ? C7 U1 C9 49.9(2) . . ? C7 U1 C8 28.5(2) . . ? C7 U1 C12 28.5(2) . . ? C7 U1 C11 48.8(2) . . ? C7 U1 C43 174.2(2) . . ? C7 U1 C44 151.3(2) . . ? C7 U1 C45 127.9(2) . . ? C7 U1 C47 125.1(2) . . ? N2 U1 C48 80.9(2) . . ? N2 U1 C9 79.8(2) . . ? N2 U1 C8 94.1(2) . . ? N2 U1 C12 136.8(2) . . ? N2 U1 C7 122.5(2) . . ? N2 U1 C11 117.4(2) . . ? N2 U1 C43 62.9(2) . . ? N2 U1 C44 75.1(2) . . ? N2 U1 C45 102.8(2) . . ? N2 U1 C47 108.2(2) . . ? C43 U1 C48 28.3(2) . . ? C43 U1 C9 132.8(2) . . ? C43 U1 C8 156.4(2) . . ? C43 U1 C12 146.1(2) . . ? C43 U1 C11 127.7(2) . . ? C43 U1 C44 28.47(18) . . ? C43 U1 C45 49.30(18) . . ? C43 U1 C47 49.05(19) . . ? C44 U1 C9 154.9(2) . . ? C44 U1 C12 147.5(2) . . ? C44 U1 C11 147.9(2) . . ? C44 U1 C45 27.76(19) . . ? C44 U1 C47 56.9(2) . . ? C45 U1 C9 177.3(2) . . ? C45 U1 C11 130.5(2) . . ? C45 U1 C47 47.5(2) . . ? C47 U1 C11 91.1(2) . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? C78 C73 B1 123.5(7) . . ? C74 C73 C78 116.5(8) . . ? C74 C73 B1 119.5(7) . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? C55 C48 U1 118.9(5) . . ? C43 C48 U1 73.4(3) . . ? C43 C48 C55 120.7(6) . . ? C47 C48 U1 78.2(4) . . ? C47 C48 C55 120.8(7) . . ? C47 C48 C43 118.5(6) . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? F21 C104 F20 103.2(11) . . ? F21 C104 C99 111.5(12) . . ? F19 C104 F21 105.5(12) . . ? F19 C104 F20 104.4(12) . . ? F19 C104 C99 116.5(13) . . ? F20 C104 C99 114.5(10) . . ? F21A C104 C99 117.5(17) . . ? F21A C104 F20A 101.9(18) . . ? F20A C104 C99 112.7(15) . . ? F19A C104 C99 116.2(18) . . ? F19A C104 F21A 103.1(16) . . ? F19A C104 F20A 103.5(16) . . ? C73 C78 H78 118.6 . . ? C77 C78 C73 122.8(8) . . ? C77 C78 H78 118.6 . . ? C84 C83 C82 119.8(9) . . ? C84 C83 C87 120.7(9) . . ? C87 C83 C82 119.5(9) . . ? U1 C9 H9 117.5 . . ? C8 C9 U1 72.9(4) . . ? C8 C9 H9 119.3 . . ? C10 C9 U1 80.9(5) . . ? C10 C9 H9 119.3 . . ? C10 C9 C8 121.4(8) . . ? N1 C1 C6 117.2(7) . . ? N1 C1 C2 123.5(8) . . ? C6 C1 C2 119.1(8) . . ? C40 C39 H39 119.9 . . ? C40 C39 C38 120.1(7) . . ? C38 C39 H39 119.9 . . ? C79 C75 C74 120.2(8) . . ? C76 C75 C74 118.2(8) . . ? C76 C75 C79 121.6(8) . . ? U1 N1 H1 114.1 . . ? C1 N1 U1 131.8(5) . . ? C1 N1 H1 114.1 . . ? C9 C8 U1 79.0(4) . . ? C9 C8 C13 119.5(8) . . ? C7 C8 U1 74.1(4) . . ? C7 C8 C9 119.9(7) . . ? C7 C8 C13 120.5(8) . . ? C13 C8 U1 120.5(5) . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? N2 C37 C38 117.3(6) . . ? N2 C37 C42 125.0(7) . . ? C42 C37 C38 117.6(6) . . ? C7 C12 U1 71.4(4) . . ? C7 C12 C19 121.9(8) . . ? C11 C12 U1 78.5(4) . . ? C11 C12 C7 117.6(8) . . ? C11 C12 C19 120.4(8) . . ? C19 C12 U1 123.5(6) . . ? C40 C41 H41 119.1 . . ? C40 C41 C42 121.8(7) . . ? C42 C41 H41 119.1 . . ? C8 C7 U1 77.4(4) . . ? C8 C7 C12 119.7(8) . . ? C8 C7 C6 119.0(7) . . ? C12 C7 U1 80.1(4) . . ? C12 C7 C6 121.1(8) . . ? C6 C7 U1 108.7(5) . . ? U1 C11 H11 119.2 . . ? C12 C11 U1 74.3(4) . . ? C12 C11 H11 117.7 . . ? C10 C11 U1 79.4(5) . . ? C10 C11 C12 124.6(8) . . ? C10 C11 H11 117.7 . . ? U1 N2 H2 126(5) . . ? C37 N2 U1 133.5(5) . . ? C37 N2 H2 100(5) . . ? C83 C84 H84 120.3 . . ? C85 C84 C83 119.5(9) . . ? C85 C84 H84 120.3 . . ? C94 C93 C96 120.3(10) . . ? C94 C93 C92 120.3(9) . . ? C92 C93 C96 119.3(10) . . ? C39 C40 H40 120.2 . . ? C41 C40 C39 119.7(7) . . ? C41 C40 H40 120.2 . . ? C97 C102 H102 118.7 . . ? C97 C102 C101 122.5(9) . . ? C101 C102 H102 118.7 . . ? F18A C96 F16A 105.9(10) . . ? F18A C96 F17A 106.6(9) . . ? F18A C96 C93 113.2(10) . . ? F16A C96 F17A 100.9(9) . . ? F16A C96 C93 114.0(9) . . ? F17A C96 C93 115.2(10) . . ? F16 C96 C93 104.4(17) . . ? F18 C96 C93 109(2) . . ? F18 C96 F16 91.0(17) . . ? F17 C96 C93 132(2) . . ? F17 C96 F16 93.7(18) . . ? F17 C96 F18 116(3) . . ? C9 C10 U1 72.1(5) . . ? C9 C10 C16 119.4(8) . . ? C11 C10 U1 74.0(5) . . ? C11 C10 C9 116.7(8) . . ? C11 C10 C16 123.7(8) . . ? C16 C10 U1 127.6(6) . . ? C52 C46 U1 128.2(5) . . ? C45 C46 U1 74.0(4) . . ? C45 C46 C52 122.0(7) . . ? C47 C46 U1 74.4(4) . . ? C47 C46 C52 120.5(7) . . ? C47 C46 C45 117.0(6) . . ? C94 C89 B1 121.7(8) . . ? C90 C89 C94 114.5(8) . . ? C90 C89 B1 122.6(7) . . ? C61 C62 H62 118.2 . . ? C61 C62 C63 123.7(9) . . ? C63 C62 H62 118.2 . . ? C62 C61 C60 116.3(8) . . ? C62 C61 C67 124.3(10) . . ? C60 C61 C67 119.1(11) . . ? C99 C100 H100 119.9 . . ? C99 C100 C101 120.2(7) . . ? C101 C100 H100 119.9 . . ? C71 C70 H70 106.6 . . ? C71 C70 C63 113.2(9) . . ? C72 C70 C71 111.7(9) . . ? C72 C70 H70 106.6 . . ? C72 C70 C63 111.8(7) . . ? C63 C70 H70 106.6 . . ? C93 C94 C89 122.5(9) . . ? C93 C94 H94 118.7 . . ? C89 C94 H94 118.7 . . ? C78 C77 C80 119.9(9) . . ? C78 C77 C76 118.8(8) . . ? C76 C77 C80 121.2(9) . . ? C89 C90 H90 118.0 . . ? C91 C90 C89 124.0(8) . . ? C91 C90 H90 118.0 . . ? C102 C97 B1 122.2(7) . . ? C98 C97 C102 116.8(7) . . ? C98 C97 B1 120.8(7) . . ? C73 B1 C97 110.2(6) . . ? C89 B1 C73 103.3(6) . . ? C89 B1 C97 113.2(7) . . ? C89 B1 C81 113.7(7) . . ? C81 B1 C73 111.9(7) . . ? C81 B1 C97 104.7(6) . . ? C97 C98 H98 118.6 . . ? C97 C98 C99 122.9(8) . . ? C99 C98 H98 118.6 . . ? C62 C63 C70 120.0(8) . . ? C62 C63 C58 118.2(8) . . ? C58 C63 C70 121.8(7) . . ? C82 C81 B1 121.2(7) . . ? C82 C81 C86 115.7(9) . . ? C86 C81 B1 122.8(8) . . ? C90 C91 C95 121.1(8) . . ? C92 C91 C90 120.9(8) . . ? C92 C91 C95 118.1(8) . . ? C73 C74 C75 123.2(8) . . ? C73 C74 H74 118.4 . . ? C75 C74 H74 118.4 . . ? C66 C64 H64 108.8 . . ? C59 C64 H64 108.8 . . ? C59 C64 H64A 109.7 . . ? C59 C64 C66 108.8(8) . . ? C59 C64 C65 115.0(9) . . ? C59 C64 C65A 103.3(13) . . ? C65 C64 H64 108.8 . . ? C65 C64 C66 106.6(10) . . ? C65A C64 H64A 109.7 . . ? C66A C64 H64A 109.7 . . ? C66A C64 C59 113.8(14) . . ? C66A C64 C65A 110.5(17) . . ? C93 C92 H92 121.1 . . ? C91 C92 C93 117.8(9) . . ? C91 C92 H92 121.1 . . ? F5 C80 C77 113.5(9) . . ? F4 C80 F5 98.7(9) . . ? F4 C80 C77 115.6(9) . . ? F6 C80 F5 100.4(11) . . ? F6 C80 C77 118.1(11) . . ? F6 C80 F4 107.9(11) . . ? F6A C80 C77 112.4(14) . . ? F6A C80 F4A 99.4(12) . . ? F5A C80 C77 118.8(14) . . ? F5A C80 F6A 110.7(16) . . ? F5A C80 F4A 104.0(13) . . ? F4A C80 C77 109.4(10) . . ? C84 C85 C88 122.2(9) . . ? C84 C85 C86 119.6(8) . . ? C86 C85 C88 118.1(9) . . ? C61 C60 H60 118.7 . . ? C59 C60 C61 122.7(9) . . ? C59 C60 H60 118.7 . . ? C83 C82 H82 118.8 . . ? C81 C82 C83 122.4(8) . . ? C81 C82 H82 118.8 . . ? C1 C6 C7 116.9(7) . . ? C5 C6 C1 121.1(9) . . ? C5 C6 C7 121.8(9) . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? F9A C87 C83 114.5(11) . . ? F7A C87 C83 120.5(10) . . ? F7A C87 F9A 97.9(11) . . ? F7A C87 F8A 103.0(12) . . ? F8A C87 C83 114.7(13) . . ? F8A C87 F9A 103.6(12) . . ? F9 C87 C83 116.0(10) . . ? F9 C87 F8 103.4(11) . . ? F9 C87 F7 105.6(12) . . ? F8 C87 C83 113.8(11) . . ? F8 C87 F7 101.9(12) . . ? F7 C87 C83 114.6(12) . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? F13 C95 F14 103.0(8) . . ? F13 C95 C91 117.2(10) . . ? F14 C95 C91 113.3(8) . . ? F15 C95 F13 103.1(9) . . ? F15 C95 F14 102.5(9) . . ? F15 C95 C91 115.8(9) . . ? F15A C95 C91 109.1(16) . . ? F14A C95 C91 120.9(16) . . ? F14A C95 F15A 98.1(16) . . ? F13A C95 C91 119(2) . . ? F13A C95 F15A 101.3(17) . . ? F13A C95 F14A 104.7(18) . . ? F2A C79 C75 111.2(10) . . ? F1A C79 F2A 104.0(11) . . ? F1A C79 C75 112.0(11) . . ? F3A C79 F2A 103.2(11) . . ? F3A C79 F1A 107.4(13) . . ? F3A C79 C75 117.8(12) . . ? F3 C79 C75 112.6(11) . . ? F2 C79 C75 117.2(11) . . ? F2 C79 F3 96.1(11) . . ? F1 C79 C75 121.0(14) . . ? F1 C79 F3 101.4(14) . . ? F1 C79 F2 104.8(13) . . ? C100 C99 C104 121.4(8) . . ? C100 C99 C98 118.8(8) . . ? C98 C99 C104 119.8(8) . . ? C60 C59 C64 119.3(8) . . ? C58 C59 C64 121.8(7) . . ? C58 C59 C60 118.9(8) . . ? F10A C88 C85 112.5(10) . . ? F11A C88 F10A 101.2(10) . . ? F11A C88 F12A 106.6(11) . . ? F11A C88 C85 118.0(10) . . ? F12A C88 F10A 102.4(11) . . ? F12A C88 C85 114.3(10) . . ? F10 C88 C85 115.6(11) . . ? F10 C88 F12 102.1(12) . . ? F10 C88 F11 107.5(13) . . ? F12 C88 C85 114.0(11) . . ? F11 C88 C85 113.6(14) . . ? F11 C88 F12 102.7(13) . . ? C81 C86 C85 122.9(9) . . ? C81 C86 H86 118.5 . . ? C85 C86 H86 118.5 . . ? C17 C16 C10 113.1(9) . . ? C17 C16 H16 102.9 . . ? C10 C16 H16 102.9 . . ? C10 C16 H16A 109.8 . . ? C10 C16 C17A 112.0(14) . . ? C18 C16 C17 121.9(14) . . ? C18 C16 C10 110.4(11) . . ? C18 C16 H16 102.9 . . ? C18A C16 C10 119.0(12) . . ? C18A C16 H16A 109.8 . . ? C18A C16 C17A 95.3(16) . . ? C17A C16 H16A 109.8 . . ? C75 C76 C77 120.5(8) . . ? C75 C76 H76 119.8 . . ? C77 C76 H76 119.8 . . ? C102 C101 C100 118.8(8) . . ? C102 C101 C103 121.5(9) . . ? C100 C101 C103 119.7(8) . . ? C56 C55 C48 112.5(7) . . ? C56 C55 H55 109.0 . . ? C57 C55 C56 108.3(8) . . ? C57 C55 C48 108.9(7) . . ? C57 C55 H55 109.0 . . ? C48 C55 H55 109.0 . . ? C15 C13 C8 105.2(7) . . ? C15 C13 H13 108.9 . . ? C14 C13 C15 110.2(9) . . ? C14 C13 C8 114.6(8) . . ? C14 C13 H13 108.9 . . ? C8 C13 H13 108.9 . . ? C51 C49 H49 108.0 . . ? C50 C49 C51 109.9(8) . . ? C50 C49 H49 108.0 . . ? C44 C49 C51 107.8(7) . . ? C44 C49 C50 114.9(7) . . ? C44 C49 H49 108.0 . . ? C48 C43 U1 78.3(4) . . ? C48 C43 C38 120.9(6) . . ? C48 C43 C44 120.5(6) . . ? C38 C43 U1 110.5(4) . . ? C44 C43 U1 78.4(4) . . ? C44 C43 C38 118.4(6) . . ? C54 C52 C53 111.8(8) . . ? C54 C52 C46 110.5(7) . . ? C54 C52 H52 108.0 . . ? C53 C52 H52 108.0 . . ? C46 C52 C53 110.5(7) . . ? C46 C52 H52 108.0 . . ? C21 C19 H19 108.3 . . ? C20 C19 C21 110.3(8) . . ? C20 C19 H19 108.3 . . ? C12 C19 C21 108.7(8) . . ? C12 C19 C20 112.8(7) . . ? C12 C19 H19 108.3 . . ? C39 C38 C37 121.3(6) . . ? C39 C38 C43 123.1(6) . . ? C37 C38 C43 115.3(6) . . ? C49 C44 U1 121.2(5) . . ? C43 C44 U1 73.1(4) . . ? C43 C44 C49 121.0(6) . . ? C45 C44 U1 77.5(4) . . ? C45 C44 C49 121.1(7) . . ? C45 C44 C43 117.8(6) . . ? C37 C42 C58 120.4(6) . . ? C41 C42 C37 119.4(7) . . ? C41 C42 C58 120.0(6) . . ? C63 C58 C42 118.6(7) . . ? C59 C58 C63 120.2(7) . . ? C59 C58 C42 121.2(7) . . ? U1 C45 H45 118.5 . . ? C46 C45 U1 79.0(4) . . ? C46 C45 C44 123.0(6) . . ? C46 C45 H45 118.5 . . ? C44 C45 U1 74.7(4) . . ? C44 C45 H45 118.5 . . ? U1 C47 H47 119.5 . . ? C48 C47 U1 74.3(4) . . ? C48 C47 H47 118.5 . . ? C46 C47 U1 78.6(4) . . ? C46 C47 C48 123.1(7) . . ? C46 C47 H47 118.5 . . ? F22A C103 F23A 102.0(10) . . ? F22A C103 F24A 106.0(10) . . ? F22A C103 C101 117.3(9) . . ? F23A C103 F24A 100.5(9) . . ? F23A C103 C101 116.1(8) . . ? F24A C103 C101 113.0(9) . . ? F23 C103 C101 112.5(15) . . ? F22 C103 C101 111.8(13) . . ? F22 C103 F23 102.4(15) . . ? F24 C103 C101 116.8(17) . . ? F24 C103 F23 101.5(17) . . ? F24 C103 F22 110.5(16) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C16 C18A H18D 109.5 . . ? C16 C18A H18E 109.5 . . ? C16 C18A H18F 109.5 . . ? H18D C18A H18E 109.5 . . ? H18D C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? C16 C17A H17D 109.5 . . ? C16 C17A H17E 109.5 . . ? C16 C17A H17F 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C61 C67 H67 106.6 . . ? C61 C67 H67A 109.2 . . ? C61 C67 C68A 122(2) . . ? C68 C67 C61 107.6(10) . . ? C68 C67 H67 106.6 . . ? C68 C67 H67A 109.2 . . ? C68 C67 C68A 98.7(14) . . ? C69 C67 C61 111.1(10) . . ? C69 C67 H67 106.6 . . ? C69 C67 C68 117.6(14) . . ? C68A C67 H67A 109.2 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C68A H68D 109.5 . . ? C67 C68A H68E 109.5 . . ? C67 C68A H68F 109.5 . . ? H68D C68A H68E 109.5 . . ? H68D C68A H68F 109.5 . . ? H68E C68A H68F 109.5 . . ? C3S O1S C2S 118(4) . . ? O1S C3S H3SA 109.1 . . ? O1S C3S H3SB 109.1 . . ? O1S C3S C4S 113(5) . . ? H3SA C3S H3SB 107.8 . . ? C4S C3S H3SA 109.1 . . ? C4S C3S H3SB 109.1 . . ? O1S C2S H2SA 107.9 . . ? O1S C2S H2SB 107.9 . . ? H2SA C2S H2SB 107.2 . . ? C1S C2S O1S 117(5) . . ? C1S C2S H2SA 107.9 . . ? C1S C2S H2SB 107.9 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? H1SA C1S H1SB 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C64 C65A H65D 109.5 . . ? C64 C65A H65E 109.5 . . ? C64 C65A H65F 109.5 . . ? H65D C65A H65E 109.5 . . ? H65D C65A H65F 109.5 . . ? H65E C65A H65F 109.5 . . ? C64 C66A H66D 109.5 . . ? C64 C66A H66E 109.5 . . ? C64 C66A H66F 109.5 . . ? H66D C66A H66E 109.5 . . ? H66D C66A H66F 109.5 . . ? H66E C66A H66F 109.5 . . ? C22 C27 C34 121.0(8) . . ? C26 C27 C22 118.6(9) . . ? C26 C27 C34 120.2(8) . . ? C27 C22 C2 119.0(8) . . ? C23 C22 C27 119.2(9) . . ? C23 C22 C2 121.8(9) . . ? C27 C34 H34 107.0 . . ? C36 C34 C27 110.3(8) . . ? C36 C34 H34 107.0 . . ? C35 C34 C27 114.0(9) . . ? C35 C34 H34 107.0 . . ? C35 C34 C36 111.1(10) . . ? C22 C23 C28 122.0(11) . . ? C24 C23 C22 120.5(10) . . ? C24 C23 C28 117.4(11) . . ? C1 C2 C22 121.6(8) . . ? C3 C2 C1 118.5(10) . . ? C3 C2 C22 119.8(8) . . ? C27 C26 H26 118.9 . . ? C25 C26 C27 122.2(10) . . ? C25 C26 H26 118.9 . . ? C26 C25 C24 118.1(11) . . ? C26 C25 C31 121.2(14) . . ? C24 C25 C31 120.6(13) . . ? C2 C3 H3 119.2 . . ? C4 C3 C2 121.6(10) . . ? C4 C3 H3 119.2 . . ? C3 C4 H4 119.8 . . ? C3 C4 C5 120.3(9) . . ? C5 C4 H4 119.8 . . ? C23 C24 C25 121.4(11) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C6 C5 H5 120.5 . . ? C4 C5 C6 119.1(11) . . ? C4 C5 H5 120.5 . . ? C23 C28 H28 107.7 . . ? C30 C28 C23 109.9(9) . . ? C30 C28 H28 107.7 . . ? C30 C28 C29 111.2(12) . . ? C29 C28 C23 112.6(13) . . ? C29 C28 H28 107.7 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C25 C31 H31 102.8 . . ? C33 C31 C25 119.8(14) . . ? C33 C31 H31 102.8 . . ? C33 C31 C32 112.3(17) . . ? C32 C31 C25 113.5(12) . . ? C32 C31 H31 102.8 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? _shelx_res_file ; TITL UNHTriPP2BArF in P2(1)/c REM UNHTriPP2BArF in P2(1)/c REM 526 parameters refined using 0 restraints CELL 1.54178 14.7775 16.4035 41.8881 90 90.893 90 ZERR 4 0.0002 0.0002 0.0006 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B F N O U UNIT 420 458 4 96 8 1 4 SADI 0.04 F9A F7A F9A F8A F7A F8A F9 F8 F9 F7 F8 F7 SADI C87 C83 C87 F9A C87 F7A C87 F8A C87 F9 C87 F8 C87 F7 SADI 0.04 F10A F11A F10A F12A F11A F12A F10 F12 F10 F11 F12 F11 SADI C88 F10A C88 F11A C88 F12A C88 C85 C88 F10 C88 F12 C88 F11 SADI 0.04 F5 F4 F5 F6 F4 F6 F6A F5A F6A F4A F5A F4A SADI C80 F5 C80 C77 C80 F4 C80 F6 C80 F6A C80 F5A C80 F4A SADI 0.04 F22A F23A F23A F24A F23 F22 F23 F24 F22 F24 SADI C103 F22A C103 F23A C103 F24A C103 C101 C103 F23 C103 F22 C103 F24 SADI 0.04 F18A F16A F18A F17A F16A F17A F16 F18 F16 F17 SADI C96 F18A C96 F16A C96 F17A C96 C93 C96 F16 C96 F18 C96 F17 SADI 0.04 F13 F14 F13 F15 F14 F15 F15A F14A F15A F13A F14A F13A SADI C95 F13 C95 F14 C95 F15 C95 C91 C95 F15A C95 F14A C95 F13A SADI 0.04 F2A F1A F2A F3A F1A F3A F3 F2 F3 F1 F2 F1 SADI C79 F2A C79 F1A C79 F3A C79 C75 C79 F3 C79 F2 C79 F1 SADI 0.04 F21 F19 F21 F20 F19 F20 F21A F19A F20A F19A SADI C104 F21 C104 F19 C104 F20 C104 C99 C104 F21A C104 F20A C104 F19A SADI C16 C17 C16 C10 C16 C18 C16 C18A C16 C17A SADI 0.04 C61 C68 C61 C69 C68 C69 C68 C68A C69 C68A SADI C67 C61 C67 C68 C67 C69 C67 C68A SADI 0.04 C66 C65 C65A C66A SADI C64 C66 C64 C59 C64 C65 C64 C65A C64 C66A RIGU F9A F7A F8A C87 C83 RIGU F9 F8 F7 C87 C83 RIGU F11A C88 F12A F10A C85 RIGU F10 F12 C88 F11 C85 RIGU C80 C77 F5 F6 F4 RIGU C80 F4A F6A C77 F5A RIGU C103 F22A F24A F23A C101 RIGU F22 F23 F24 C103 C101 RIGU C96 F17A F16A F18A C93 RIGU C96 C93 F18 F16 F17 RIGU C91 F14 F13 F15 C95 RIGU C91 C95 F14A F15A F13A RIGU F1A C75 C79 F3A F2A RIGU C75 C79 F3 F2 F1 RIGU C104 C99 F19 F20 F21 RIGU F20A C104 F21A F19A C99 RIGU C61 RIGU C17A C16 C18A C10 RIGU C18 C16 C17 C10 RIGU C61 C67 C68 C68A RIGU C61 C67 C68 C69 RIGU C4S C3S C2S C1S O1S RIGU C59 C64 C65 C66 RIGU C59 C64 C65A C66A RIGU C1 C6 RIGU C25 C31 C32 C33 RIGU C1 C6 C5 C4 C3 C2 L.S. 10 PLAN -5 0 0 SIZE 0.062 0.106 0.258 TEMP -100.17 BOND $H MORE -3 fmap 2 acta REM REM REM WGHT 0.064400 FVAR 0.03582 U1 7 0.986180 0.630493 0.620911 11.00000 0.03926 0.02816 = 0.03302 0.00308 0.00603 0.00420 PART 1 F2A 4 0.339234 1.029771 0.547535 10.51109 0.10675 0.08265 = 0.08332 -0.01627 0.00553 -0.00454 F18A 4 0.643128 1.277050 0.504516 10.80812 0.09826 0.13374 = 0.13062 0.00215 0.06223 0.01335 PART 0 C51 1 1.304355 0.738263 0.584313 11.00000 0.06022 0.06132 = 0.13657 -0.01101 0.03129 -0.01018 AFIX 137 H51A 2 1.342292 0.717285 0.601865 11.00000 -1.50000 H51B 2 1.326108 0.792265 0.578009 11.00000 -1.50000 H51C 2 1.307461 0.701046 0.566061 11.00000 -1.50000 AFIX 0 C15 1 0.697067 0.762152 0.668410 11.00000 0.09325 0.05454 = 0.14707 0.00813 0.07727 0.01810 AFIX 137 H15A 2 0.654685 0.747276 0.651150 11.00000 -1.50000 H15B 2 0.681646 0.816321 0.676559 11.00000 -1.50000 H15C 2 0.693101 0.722116 0.685697 11.00000 -1.50000 AFIX 0 C54 1 1.285352 0.466945 0.658299 11.00000 0.07172 0.10902 = 0.07288 0.03113 0.01236 0.04429 AFIX 137 H54A 2 1.302781 0.433753 0.676850 11.00000 -1.50000 H54B 2 1.317475 0.519180 0.659221 11.00000 -1.50000 H54C 2 1.301211 0.438091 0.638678 11.00000 -1.50000 AFIX 0 PART 1 F16A 4 0.531462 1.195860 0.504248 10.80812 0.13541 0.08827 = 0.07157 -0.00385 0.01980 0.01118 F21 4 0.620423 0.959757 0.660819 10.60504 0.08703 0.04635 = 0.13492 0.00983 -0.01315 -0.00302 PART 0 C21 1 0.821626 0.446326 0.707632 11.00000 0.09885 0.06293 = 0.07294 0.02665 0.01973 -0.02415 AFIX 137 H21A 2 0.843715 0.411639 0.725136 11.00000 -1.50000 H21B 2 0.782133 0.414381 0.693387 11.00000 -1.50000 H21C 2 0.787514 0.492200 0.716380 11.00000 -1.50000 AFIX 0 C53 1 1.156066 0.522415 0.689769 11.00000 0.08505 0.08272 = 0.03796 0.00743 0.00757 0.01858 AFIX 137 H53A 2 1.192227 0.571627 0.693609 11.00000 -1.50000 H53B 2 1.165109 0.484293 0.707548 11.00000 -1.50000 H53C 2 1.091905 0.537149 0.688056 11.00000 -1.50000 AFIX 0 PART 1 F1A 4 0.280731 0.958860 0.584898 10.51109 0.07570 0.06255 = 0.09092 -0.01179 -0.00168 -0.01479 PART 0 C56 1 0.983624 0.428228 0.558461 11.00000 0.09809 0.09949 = 0.08154 -0.01793 -0.00581 -0.05077 AFIX 137 H56A 2 1.020401 0.381717 0.565542 11.00000 -1.50000 H56B 2 0.944165 0.411493 0.540618 11.00000 -1.50000 H56C 2 0.946546 0.447288 0.576162 11.00000 -1.50000 AFIX 0 PART 1 F22A 4 0.867645 1.169582 0.592593 10.74515 0.08462 0.10914 = 0.17750 -0.05672 0.06148 -0.02993 F23A 4 0.840349 1.290292 0.605044 10.74515 0.04416 0.08957 = 0.18672 -0.00965 0.03205 -0.01699 F3A 4 0.425424 0.974958 0.581877 10.51109 0.07714 0.09467 = 0.12893 -0.03221 -0.00295 0.00808 F13 4 0.370428 1.524546 0.524757 10.77559 0.09332 0.11456 = 0.09411 0.03759 0.00211 0.01551 F19 4 0.727019 0.996651 0.692997 10.60504 0.07754 0.07596 = 0.14380 0.02179 -0.03542 0.02080 F20 4 0.589910 1.029853 0.702160 10.60504 0.07999 0.06649 = 0.11143 0.03429 -0.01156 0.01108 PART 0 C14 1 0.799773 0.821468 0.627829 11.00000 0.08624 0.03934 = 0.09205 0.00538 0.03727 0.01075 AFIX 137 H14A 2 0.784392 0.876640 0.634894 11.00000 -1.50000 H14B 2 0.757407 0.804449 0.610875 11.00000 -1.50000 H14C 2 0.861560 0.821065 0.619665 11.00000 -1.50000 AFIX 0 C20 1 0.955931 0.408674 0.674548 11.00000 0.10086 0.05916 = 0.06008 0.00128 -0.00310 -0.00067 AFIX 137 H20A 2 0.913814 0.368613 0.665342 11.00000 -1.50000 H20B 2 0.992745 0.382725 0.691347 11.00000 -1.50000 H20C 2 0.995476 0.429386 0.657824 11.00000 -1.50000 AFIX 0 PART 1 F14 4 0.308073 1.498508 0.568852 10.77559 0.06500 0.12307 = 0.11280 0.03704 0.01574 0.04303 PART 0 C57 1 1.116231 0.461326 0.525800 11.00000 0.10502 0.07750 = 0.06335 -0.02859 -0.00071 0.00948 AFIX 137 H57A 2 1.087572 0.421415 0.511469 11.00000 -1.50000 H57B 2 1.163456 0.434429 0.538666 11.00000 -1.50000 H57C 2 1.143289 0.505002 0.513154 11.00000 -1.50000 AFIX 0 C50 1 1.201081 0.796745 0.625484 11.00000 0.09122 0.05269 = 0.06510 -0.01246 -0.00044 -0.02632 AFIX 137 H50A 2 1.229465 0.849741 0.621591 11.00000 -1.50000 H50B 2 1.233244 0.768951 0.642986 11.00000 -1.50000 H50C 2 1.137700 0.804884 0.631248 11.00000 -1.50000 AFIX 0 PART 1 F15 4 0.430146 1.565131 0.567941 10.77559 0.09988 0.07490 = 0.13649 -0.00311 -0.01438 0.03374 F17A 4 0.521227 1.304373 0.477611 10.80812 0.15786 0.12826 = 0.08015 0.01396 0.03856 0.03660 PART 0 C73 1 0.405722 1.207477 0.622504 11.00000 0.03661 0.04128 = 0.06130 0.01495 0.00205 0.00313 C71 1 1.031840 0.949601 0.593494 11.00000 0.11389 0.14195 = 0.05333 -0.02201 -0.00144 -0.05122 AFIX 137 H71A 2 0.991710 0.995728 0.597822 11.00000 -1.50000 H71B 2 1.093884 0.963629 0.600017 11.00000 -1.50000 H71C 2 1.011788 0.901843 0.605532 11.00000 -1.50000 AFIX 0 PART 1 F10A 4 0.593280 1.564109 0.711847 10.59068 0.13102 0.09712 = 0.11656 -0.02380 0.01162 -0.04308 PART 0 C48 1 1.093653 0.539549 0.575649 11.00000 0.03637 0.03417 = 0.03892 -0.00742 0.00517 0.01347 C72 1 1.072026 0.996716 0.539252 11.00000 0.06483 0.15370 = 0.10392 0.06628 -0.01723 -0.02933 AFIX 137 H72A 2 1.134960 1.004044 0.546403 11.00000 -1.50000 H72B 2 1.038713 1.047769 0.542161 11.00000 -1.50000 H72C 2 1.070561 0.981575 0.516618 11.00000 -1.50000 AFIX 0 C104 1 0.651657 1.023551 0.678289 11.00000 0.06178 0.05008 = 0.11640 0.01074 -0.01817 0.00976 C78 1 0.319004 1.230078 0.632362 11.00000 0.03732 0.04256 = 0.06260 0.01183 0.00678 -0.00258 AFIX 43 H78 2 0.312323 1.279449 0.643944 11.00000 -1.20000 AFIX 0 C83 1 0.453308 1.345605 0.714518 11.00000 0.06243 0.06214 = 0.06334 0.00605 0.00737 0.00463 C9 1 0.787179 0.641661 0.617659 11.00000 0.03942 0.04131 = 0.06278 0.00811 0.01642 -0.00416 AFIX 43 H9 2 0.761223 0.677011 0.602060 11.00000 -1.20000 AFIX 0 C1 1 0.978864 0.704230 0.696037 11.00000 0.07404 0.03520 = 0.03320 -0.00025 0.00899 0.00399 PART 1 F11A 4 0.628562 1.549276 0.664066 10.59068 0.09415 0.08619 = 0.10305 -0.01429 0.01832 -0.03264 PART 0 C39 1 1.146468 0.678901 0.517857 11.00000 0.04972 0.03884 = 0.04132 -0.00637 0.00377 0.00703 AFIX 43 H39 2 1.199992 0.647243 0.516101 11.00000 -1.20000 AFIX 0 C75 1 0.336076 1.085786 0.597672 11.00000 0.04389 0.05972 = 0.06018 0.00893 -0.00779 0.00003 N1 5 1.017398 0.704518 0.665851 11.00000 0.04266 0.04177 = 0.03816 -0.00095 0.00546 0.00631 AFIX 43 H1 2 1.061884 0.739686 0.663760 11.00000 -1.20000 AFIX 0 C8 1 0.815072 0.673872 0.647536 11.00000 0.03748 0.03344 = 0.06809 0.00117 0.02626 -0.00678 PART 1 F12A 4 0.495060 1.591569 0.676246 10.59068 0.10854 0.06153 = 0.18566 -0.00456 0.00812 -0.01584 F5 4 0.157929 1.255598 0.664318 10.62763 0.04072 0.10753 = 0.12916 0.01094 0.03461 -0.00009 C17 1 0.777585 0.576204 0.551217 10.58000 0.10062 0.09609 = 0.05074 0.00487 -0.00180 -0.03534 AFIX 137 H17A 2 0.842869 0.574992 0.547474 10.58000 -1.50000 H17B 2 0.758374 0.632519 0.554995 10.58000 -1.50000 H17C 2 0.745248 0.554476 0.532470 10.58000 -1.50000 AFIX 0 PART 0 C37 1 1.015509 0.721624 0.548784 11.00000 0.03908 0.03348 = 0.02994 -0.00411 0.00142 -0.00050 C12 1 0.867827 0.538363 0.663616 11.00000 0.06868 0.03849 = 0.04974 0.00821 0.02293 -0.01562 C41 1 1.046883 0.780666 0.497059 11.00000 0.06862 0.04674 = 0.03144 0.00448 0.00521 0.00705 AFIX 43 H41 2 1.031482 0.818166 0.480567 11.00000 -1.20000 AFIX 0 C7 1 0.857693 0.623167 0.670156 11.00000 0.06021 0.04192 = 0.04636 -0.00289 0.02720 -0.00745 C11 1 0.838877 0.510290 0.633795 11.00000 0.07601 0.04216 = 0.05279 0.00156 0.01032 -0.02343 AFIX 43 H11 2 0.848356 0.454369 0.628988 11.00000 -1.20000 AFIX 0 N2 5 0.968345 0.713148 0.577417 11.00000 0.02888 0.03004 = 0.03910 0.00010 0.00361 0.00500 C84 1 0.487775 1.424550 0.713934 11.00000 0.06603 0.05798 = 0.07431 -0.01104 -0.00489 0.00190 AFIX 43 H84 2 0.485398 1.457949 0.732430 11.00000 -1.20000 AFIX 0 C93 1 0.521149 1.315782 0.534493 11.00000 0.07785 0.06772 = 0.07738 0.00817 0.02872 -0.00349 C40 1 1.121245 0.731266 0.493549 11.00000 0.05701 0.04775 = 0.03444 0.00047 0.01248 0.00103 AFIX 43 H40 2 1.155087 0.733203 0.474466 11.00000 -1.20000 AFIX 0 C102 1 0.670888 1.233738 0.621721 11.00000 0.03593 0.04967 = 0.08166 -0.00105 0.00755 0.00313 AFIX 43 H102 2 0.675287 1.281253 0.608872 11.00000 -1.20000 AFIX 0 C96 1 0.554890 1.275124 0.506378 11.00000 0.11105 0.09154 = 0.08974 0.00851 0.04433 0.01180 C10 1 0.797062 0.558409 0.610561 11.00000 0.05973 0.05028 = 0.05310 0.00132 0.01294 -0.01592 C46 1 1.157127 0.533212 0.630001 11.00000 0.03983 0.04280 = 0.04291 0.00634 0.00263 0.01114 C89 1 0.496784 1.315550 0.592619 11.00000 0.04231 0.04023 = 0.07265 0.00794 0.01770 -0.00352 C62 1 0.864696 0.964808 0.550488 11.00000 0.08574 0.03651 = 0.06704 -0.00181 0.01398 0.00788 AFIX 43 H62 2 0.877116 1.013880 0.561776 11.00000 -1.20000 AFIX 0 C61 1 0.777464 0.951708 0.539376 11.00000 0.04762 0.05133 = 0.11828 0.01165 0.02765 0.01323 C100 1 0.743291 1.119003 0.647802 11.00000 0.02851 0.05693 = 0.09866 -0.01566 -0.01129 0.01252 AFIX 43 H100 2 0.796053 1.088115 0.652746 11.00000 -1.20000 AFIX 0 C70 1 1.028993 0.930627 0.558469 11.00000 0.07342 0.04074 = 0.05242 -0.00625 -0.01313 0.00698 AFIX 13 H70 2 1.066648 0.880628 0.555495 11.00000 -1.20000 AFIX 0 C94 1 0.531293 1.279713 0.564521 11.00000 0.05381 0.05859 = 0.07983 0.00361 0.02129 -0.00255 AFIX 43 H94 2 0.562511 1.229228 0.566190 11.00000 -1.20000 AFIX 0 PART 1 F9A 4 0.345668 1.360701 0.754581 10.51150 0.14912 0.10638 = 0.11692 -0.00327 0.06653 -0.01347 PART 0 C77 1 0.242131 1.183189 0.625893 11.00000 0.03991 0.05918 = 0.07794 0.01926 0.00757 0.00014 C90 1 0.448727 1.388285 0.587517 11.00000 0.03578 0.04361 = 0.06037 0.00940 0.00931 0.00423 AFIX 43 H90 2 0.421809 1.413670 0.605407 11.00000 -1.20000 AFIX 0 C97 1 0.586417 1.210873 0.632840 11.00000 0.02586 0.03735 = 0.07241 -0.00539 0.00196 0.00134 B1 3 0.495111 1.266409 0.626352 11.00000 0.02860 0.04511 = 0.06865 0.01312 0.00102 0.00471 C98 1 0.583382 1.141954 0.651971 11.00000 0.03133 0.04023 = 0.07608 -0.00526 0.00023 0.00103 AFIX 43 H98 2 0.526858 1.125955 0.660467 11.00000 -1.20000 AFIX 0 C63 1 0.935360 0.910258 0.546091 11.00000 0.05852 0.03634 = 0.04112 0.00736 0.00411 0.00434 C81 1 0.488737 1.325847 0.657697 11.00000 0.03540 0.04568 = 0.06782 0.01286 0.00419 0.00711 C91 1 0.438187 1.425208 0.558061 11.00000 0.04110 0.06059 = 0.07188 0.01763 0.00660 -0.00016 C74 1 0.412044 1.135336 0.605416 11.00000 0.03270 0.04729 = 0.06985 0.00930 0.00121 -0.00178 AFIX 43 H74 2 0.470018 1.118261 0.598563 11.00000 -1.20000 AFIX 0 C64 1 0.810439 0.748950 0.495866 11.00000 0.05396 0.04452 = 0.08088 0.00170 -0.02008 0.00605 PART 1 AFIX 13 H64 2 0.850455 0.703149 0.503085 10.67000 -1.20000 AFIX 13 PART 0 PART 2 H64A 2 0.866901 0.716390 0.492908 10.33000 -1.20000 AFIX 0 PART 0 C92 1 0.473761 1.390397 0.531013 11.00000 0.06292 0.06223 = 0.07274 0.02112 0.01928 -0.00109 AFIX 43 H92 2 0.466696 1.415656 0.510718 11.00000 -1.20000 AFIX 0 C80 1 0.154981 1.211135 0.635885 11.00000 0.04027 0.08341 = 0.12041 0.01427 0.02011 0.00101 C85 1 0.525627 1.454069 0.686124 11.00000 0.04909 0.06024 = 0.08367 -0.00890 0.00748 -0.00485 C60 1 0.763011 0.880605 0.521454 11.00000 0.05203 0.05980 = 0.09243 0.01580 -0.00377 0.00817 AFIX 43 H60 2 0.704437 0.870849 0.512596 11.00000 -1.20000 AFIX 0 C82 1 0.453259 1.297655 0.686340 11.00000 0.05665 0.04468 = 0.07184 0.00771 0.00402 -0.00043 AFIX 43 H82 2 0.428148 1.244378 0.686987 11.00000 -1.20000 AFIX 0 PART 1 C6 1 0.898074 0.660432 0.699583 11.00000 0.08486 0.04106 = 0.04667 -0.00077 0.01478 -0.00694 C18 1 0.664166 0.492601 0.585556 10.58000 0.10490 0.14247 = 0.07705 -0.02398 0.02516 -0.06265 AFIX 137 H18A 2 0.643182 0.462317 0.566681 10.58000 -1.50000 H18B 2 0.622749 0.537980 0.589585 10.58000 -1.50000 H18C 2 0.665680 0.456167 0.604099 10.58000 -1.50000 AFIX 0 PART 0 C87 1 0.414319 1.314058 0.742482 11.00000 0.13007 0.08641 = 0.07083 0.00400 0.02821 -0.02547 PART 1 C66 1 0.831264 0.768982 0.460400 10.67000 0.08410 0.05407 = 0.08011 -0.00288 -0.02157 0.00101 AFIX 137 H66A 2 0.891371 0.793898 0.459113 10.67000 -1.50000 H66B 2 0.785671 0.807007 0.451966 10.67000 -1.50000 H66C 2 0.829858 0.718650 0.447798 10.67000 -1.50000 AFIX 0 F4 4 0.097495 1.153220 0.644582 10.62763 0.05268 0.09735 = 0.18223 0.01877 0.04207 -0.01327 F24A 4 0.901775 1.215106 0.639462 10.74515 0.03839 0.12890 = 0.17035 -0.01515 -0.00078 -0.01854 F7A 4 0.370458 1.242135 0.741836 10.51150 0.12831 0.08893 = 0.07385 -0.00060 0.03718 -0.02380 PART 0 C95 1 0.390346 1.499407 0.554702 11.00000 0.06973 0.06886 = 0.09250 0.02072 0.00429 0.02122 PART 1 F8A 4 0.472931 1.305524 0.767661 10.51150 0.16368 0.18089 = 0.09473 0.01941 0.00413 -0.02523 PART 0 C79 1 0.347044 1.013911 0.579419 11.00000 0.06865 0.06631 = 0.09055 -0.01048 0.00025 -0.00739 C99 1 0.660353 1.094703 0.659346 11.00000 0.04662 0.04168 = 0.08554 -0.00668 -0.02073 0.00786 C59 1 0.831327 0.823429 0.516082 11.00000 0.04268 0.03953 = 0.06445 0.00625 -0.00794 0.00866 C88 1 0.559042 1.535567 0.683622 11.00000 0.09095 0.05983 = 0.10084 -0.01054 0.01604 -0.02246 C86 1 0.525494 1.404993 0.658546 11.00000 0.04195 0.04088 = 0.07844 0.00256 0.01074 0.00344 AFIX 43 H86 2 0.551369 1.426248 0.639668 11.00000 -1.20000 AFIX 0 C16 1 0.756498 0.524957 0.579952 11.00000 0.08778 0.06977 = 0.05888 0.00124 0.00324 -0.02561 PART 1 AFIX 13 H16 2 0.792767 0.474422 0.576328 10.58000 -1.20000 AFIX 13 PART 0 PART 2 H16A 2 0.794803 0.540891 0.561496 10.42000 -1.20000 AFIX 0 PART 0 C76 1 0.251436 1.110379 0.608292 11.00000 0.03999 0.06183 = 0.07677 0.01740 -0.00755 -0.00819 AFIX 43 H76 2 0.199647 1.077911 0.603652 11.00000 -1.20000 AFIX 0 C101 1 0.749715 1.189425 0.628735 11.00000 0.03516 0.05387 = 0.09560 -0.01883 -0.00241 0.00366 C55 1 1.045622 0.497126 0.547640 11.00000 0.04738 0.03997 = 0.05072 -0.01102 -0.01317 0.00678 AFIX 13 H55 2 1.008890 0.538200 0.535467 11.00000 -1.20000 AFIX 0 PART 1 F6 4 0.110570 1.262827 0.617126 10.62763 0.05594 0.12770 = 0.14449 0.02983 0.01676 0.03066 PART 0 C13 1 0.793552 0.763317 0.655639 11.00000 0.06377 0.04162 = 0.07932 -0.00172 0.02710 0.00188 AFIX 13 H13 2 0.835802 0.781993 0.673028 11.00000 -1.20000 AFIX 0 C49 1 1.205489 0.744863 0.595339 11.00000 0.04235 0.05055 = 0.04525 -0.00302 0.00058 -0.00064 AFIX 13 H49 2 1.169692 0.773025 0.578146 11.00000 -1.20000 AFIX 0 C43 1 1.120746 0.621562 0.573281 11.00000 0.02754 0.03360 = 0.03632 -0.00401 0.00941 0.00586 C52 1 1.185822 0.481876 0.658521 11.00000 0.05943 0.05539 = 0.05158 0.00262 0.00483 0.02335 AFIX 13 H52 2 1.154575 0.427960 0.656722 11.00000 -1.20000 AFIX 0 C19 1 0.902756 0.479017 0.688725 11.00000 0.07787 0.04269 = 0.05263 0.00608 0.01142 -0.01192 AFIX 13 H19 2 0.943580 0.509371 0.703824 11.00000 -1.20000 AFIX 0 C38 1 1.093917 0.672383 0.544820 11.00000 0.03945 0.03579 = 0.03302 -0.00578 -0.00309 0.00016 C44 1 1.168929 0.659553 0.598689 11.00000 0.03405 0.03699 = 0.03994 -0.00255 0.00612 0.00302 C42 1 0.993226 0.777175 0.524304 11.00000 0.03484 0.03515 = 0.03803 0.00179 0.00011 -0.00194 C58 1 0.917355 0.837975 0.528585 11.00000 0.05383 0.03539 = 0.03492 0.00958 0.00659 0.00023 C45 1 1.184213 0.614148 0.626690 11.00000 0.03187 0.05145 = 0.03592 -0.00629 -0.00011 0.00748 AFIX 43 H45 2 1.214407 0.639778 0.644181 11.00000 -1.20000 AFIX 0 C47 1 1.111951 0.497868 0.604048 11.00000 0.04907 0.02763 = 0.04684 0.00427 0.00724 0.00373 AFIX 43 H47 2 1.092710 0.442806 0.605773 11.00000 -1.20000 AFIX 0 C103 1 0.834959 1.213098 0.616588 11.00000 0.02994 0.08261 = 0.13719 -0.02434 0.00929 -0.00523 PART 1 C65 1 0.712838 0.720630 0.496550 10.67000 0.05468 0.06347 = 0.11242 0.00419 -0.02933 -0.00064 AFIX 137 H65A 2 0.710965 0.660912 0.496655 10.67000 -1.50000 H65B 2 0.680378 0.741143 0.477617 10.67000 -1.50000 H65C 2 0.684076 0.741530 0.515819 10.67000 -1.50000 AFIX 0 PART 0 PART 2 F9 4 0.433911 1.354233 0.769644 10.48850 0.15741 0.09739 = 0.06332 -0.00129 0.03036 -0.02626 F8 4 0.439122 1.236916 0.749153 10.48850 0.18707 0.08958 = 0.07621 0.01861 0.03408 -0.01125 F7 4 0.322661 1.307973 0.741287 10.48850 0.13613 0.16819 = 0.10255 0.01815 0.03239 -0.04178 F10 4 0.535976 1.586105 0.707342 10.40932 0.11216 0.06639 = 0.10878 -0.01384 0.01702 -0.02206 F12 4 0.527924 1.576533 0.657154 10.40932 0.15115 0.05894 = 0.11843 0.00235 -0.00461 -0.02794 F11 4 0.649472 1.539907 0.680624 10.40932 0.09302 0.10366 = 0.13851 0.00071 0.02030 -0.02888 F6A 4 0.135822 1.287316 0.625195 10.37237 0.04548 0.08538 = 0.13319 0.00545 0.00604 0.01157 F5A 4 0.133731 1.203488 0.665703 10.37237 0.09552 0.15707 = 0.11873 0.01830 0.03415 0.00355 F4A 4 0.088610 1.168550 0.619783 10.37237 0.03422 0.09455 = 0.14060 -0.00515 0.02115 0.00338 F23 4 0.831983 1.226368 0.584467 10.25485 0.05760 0.13581 = 0.13501 -0.00935 0.01810 -0.00778 F22 4 0.896235 1.153330 0.619406 10.25485 0.03659 0.09544 = 0.14567 -0.00393 0.02543 0.00594 F24 4 0.868960 1.282777 0.627173 10.25485 0.07759 0.09254 = 0.14828 -0.02027 0.01063 -0.02408 F16 4 0.627819 1.224808 0.518251 10.19188 0.13357 0.10642 = 0.10282 0.00202 0.04517 0.02485 F18 4 0.616416 1.327149 0.491311 10.19188 0.12535 0.10432 = 0.11531 0.01137 0.05579 0.01512 F17 4 0.518177 1.213654 0.487424 10.19188 0.16434 0.10839 = 0.12397 0.00118 0.02396 0.00291 F15A 4 0.451000 1.561583 0.549396 10.22441 0.08106 0.07371 = 0.12362 0.02536 0.00949 0.01626 F14A 4 0.346802 1.533122 0.579953 10.22441 0.08786 0.07863 = 0.10954 0.01381 0.01559 0.02026 F13A 4 0.332530 1.508878 0.529748 10.22441 0.07703 0.09934 = 0.10647 0.02622 -0.00470 0.02048 F3 4 0.406180 0.959625 0.593522 10.48891 0.09059 0.07016 = 0.09657 -0.02184 0.00539 0.01171 F2 4 0.392574 1.020857 0.551337 10.48891 0.11099 0.11467 = 0.09760 -0.01969 0.01601 -0.01017 F1 4 0.276369 0.965475 0.572501 10.48891 0.08460 0.08835 = 0.12026 -0.01968 -0.01101 -0.01694 F21A 4 0.593005 0.965311 0.667830 10.39496 0.07117 0.05523 = 0.13099 0.01012 -0.02363 0.00166 F20A 4 0.620006 1.039780 0.708060 10.39496 0.08512 0.06254 = 0.11617 0.01042 -0.00860 -0.00130 F19A 4 0.728814 0.980925 0.684153 10.39496 0.07123 0.07013 = 0.10639 0.00186 -0.02665 0.02187 C18A 1 0.734023 0.435979 0.577975 10.42000 0.08749 0.07425 = 0.07217 -0.00132 0.00190 -0.02474 AFIX 137 H18D 2 0.782985 0.406982 0.567284 10.42000 -1.50000 H18E 2 0.677435 0.428737 0.565795 10.42000 -1.50000 H18F 2 0.726954 0.414042 0.599554 10.42000 -1.50000 AFIX 0 C17A 1 0.656993 0.555160 0.574188 10.42000 0.09195 0.09800 = 0.09152 0.00628 -0.00717 -0.02105 AFIX 137 H17D 2 0.630202 0.526106 0.555913 10.42000 -1.50000 H17E 2 0.657238 0.613836 0.569788 10.42000 -1.50000 H17F 2 0.621301 0.544428 0.593258 10.42000 -1.50000 AFIX 0 PART 0 C67 1 0.700445 1.011949 0.542901 11.00000 0.08265 0.07488 = 0.18031 -0.00169 0.03207 0.04335 PART 1 AFIX 13 H67 2 0.649462 0.991607 0.529091 10.68000 -1.20000 AFIX 13 PART 0 PART 2 H67A 2 0.723222 1.068232 0.538601 10.32000 -1.20000 AFIX 0 PART 0 C68 1 0.669714 1.007287 0.575819 11.00000 0.11267 0.14883 = 0.18168 -0.01911 0.04115 0.05377 AFIX 137 H68A 2 0.722098 1.009594 0.590429 11.00000 -1.50000 H68B 2 0.637157 0.955942 0.578986 11.00000 -1.50000 H68C 2 0.629265 1.053196 0.580132 11.00000 -1.50000 AFIX 0 PART 1 C69 1 0.725088 1.091908 0.530610 10.68000 0.10506 0.07597 = 0.22866 0.00971 0.03874 0.05140 AFIX 137 H69A 2 0.736507 1.087879 0.507681 10.68000 -1.50000 H69B 2 0.779852 1.111284 0.541710 10.68000 -1.50000 H69C 2 0.675477 1.130329 0.534175 10.68000 -1.50000 AFIX 0 PART 0 PART 2 C68A 1 0.609406 1.000164 0.525783 10.32000 0.07523 0.18104 = 0.18095 -0.03082 0.03047 0.06026 AFIX 137 H68D 2 0.586309 0.945403 0.530251 10.32000 -1.50000 H68E 2 0.617168 1.006597 0.502728 10.32000 -1.50000 H68F 2 0.566310 1.040927 0.533385 10.32000 -1.50000 AFIX 0 PART 0 O1S 6 0.509398 0.755952 0.621360 10.25000 0.04766 0.08179 = 0.12823 -0.02790 -0.03026 0.01147 C3S 1 0.473757 0.795186 0.641764 10.25000 0.06230 0.08376 = 0.13269 -0.02816 -0.02479 0.01438 AFIX 23 H3SA 2 0.419963 0.822951 0.632508 10.25000 -1.20000 H3SB 2 0.516334 0.837692 0.649479 10.25000 -1.20000 AFIX 0 C2S 1 0.547733 0.800893 0.592738 10.25000 0.06088 0.08801 = 0.13002 -0.02756 -0.02649 0.00776 AFIX 23 H2SA 2 0.498520 0.834093 0.583076 10.25000 -1.20000 H2SB 2 0.594689 0.839155 0.600724 10.25000 -1.20000 AFIX 0 C1S 1 0.581202 0.759387 0.571410 10.25000 0.10686 0.09415 = 0.15717 -0.04065 0.00721 -0.00342 AFIX 137 H1SA 2 0.532883 0.737378 0.557633 10.25000 -1.50000 H1SB 2 0.615810 0.714363 0.580952 10.25000 -1.50000 H1SC 2 0.621516 0.793431 0.558693 10.25000 -1.50000 AFIX 0 C4S 1 0.445809 0.745123 0.668877 10.25000 0.10939 0.09016 = 0.14808 -0.01829 0.00322 0.03314 AFIX 137 H4SA 2 0.397425 0.773018 0.680305 10.25000 -1.50000 H4SB 2 0.497635 0.736563 0.683372 10.25000 -1.50000 H4SC 2 0.423684 0.692324 0.661078 10.25000 -1.50000 AFIX 0 PART 2 C65A 1 0.743628 0.700481 0.516434 10.33000 0.07936 0.06152 = 0.08043 -0.00380 -0.01562 -0.01228 AFIX 137 H65D 2 0.733588 0.646555 0.506953 10.33000 -1.50000 H65E 2 0.685972 0.729843 0.517354 10.33000 -1.50000 H65F 2 0.768844 0.694229 0.538072 10.33000 -1.50000 AFIX 0 C66A 1 0.768513 0.768578 0.463834 10.33000 0.07947 0.06621 = 0.08124 -0.00080 -0.02458 0.01506 AFIX 137 H66D 2 0.768830 0.719747 0.450357 10.33000 -1.50000 H66E 2 0.803362 0.811886 0.453603 10.33000 -1.50000 H66F 2 0.706027 0.786891 0.466669 10.33000 -1.50000 AFIX 0 PART 0 H2 2 0.934065 0.747036 0.575563 11.00000 0.02118 C27 1 1.077893 0.884584 0.707368 11.00000 0.06903 0.04667 = 0.03895 -0.00628 0.00359 -0.00168 C22 1 1.093120 0.805433 0.718854 11.00000 0.07324 0.05565 = 0.03497 -0.01304 0.00348 -0.00008 C34 1 0.981173 0.917507 0.702403 11.00000 0.07142 0.04868 = 0.05528 0.00253 -0.00602 -0.00594 AFIX 13 H34 2 0.940737 0.869257 0.699105 11.00000 -1.20000 AFIX 0 C23 1 1.181946 0.780287 0.725620 11.00000 0.08214 0.05692 = 0.06105 -0.02332 -0.01568 0.01944 C2 1 1.014135 0.748858 0.722275 11.00000 0.09603 0.03796 = 0.04394 -0.00285 0.00406 0.00263 C26 1 1.152357 0.935408 0.702638 11.00000 0.08631 0.06356 = 0.05608 -0.01459 0.01590 -0.00858 AFIX 43 H26 2 1.142385 0.988972 0.694710 11.00000 -1.20000 AFIX 0 C25 1 1.239725 0.910459 0.709086 11.00000 0.06027 0.11029 = 0.07596 -0.03764 0.01281 -0.02228 C3 1 0.971404 0.742006 0.751687 11.00000 0.15345 0.06305 = 0.04973 -0.01293 0.02375 -0.02408 AFIX 43 H3 2 0.997536 0.767976 0.769885 11.00000 -1.20000 AFIX 0 C4 1 0.892030 0.698358 0.754950 11.00000 0.17446 0.08948 = 0.04598 -0.01869 0.03823 -0.05212 AFIX 43 H4 2 0.863375 0.696190 0.775077 11.00000 -1.20000 AFIX 0 C24 1 1.253063 0.831929 0.720717 11.00000 0.08292 0.08331 = 0.08227 -0.03092 -0.01167 0.01943 AFIX 43 H24 2 1.312865 0.813738 0.725361 11.00000 -1.20000 AFIX 0 C5 1 0.854040 0.657716 0.728969 11.00000 0.13434 0.05808 = 0.05876 -0.00980 0.03620 -0.03131 AFIX 43 H5 2 0.798969 0.628461 0.731062 11.00000 -1.20000 AFIX 0 C28 1 1.203112 0.697153 0.740896 11.00000 0.12048 0.06955 = 0.09129 -0.02160 -0.02064 0.03530 AFIX 13 H28 2 1.155447 0.657940 0.733463 11.00000 -1.20000 AFIX 0 C36 1 0.950307 0.959852 0.731895 11.00000 0.08965 0.17687 = 0.06599 -0.02010 0.00650 0.04239 AFIX 137 H36A 2 0.959091 0.923830 0.750349 11.00000 -1.50000 H36B 2 0.886009 0.973629 0.729581 11.00000 -1.50000 H36C 2 0.985583 1.009860 0.735090 11.00000 -1.50000 AFIX 0 C35 1 0.969766 0.970797 0.673737 11.00000 0.11720 0.12827 = 0.07939 0.04065 0.00224 0.03049 AFIX 137 H35A 2 0.996491 1.024379 0.678151 11.00000 -1.50000 H35B 2 0.905174 0.977168 0.668691 11.00000 -1.50000 H35C 2 1.000145 0.945830 0.655548 11.00000 -1.50000 AFIX 0 C30 1 1.197329 0.703462 0.776905 11.00000 0.28404 0.09535 = 0.08734 0.00127 -0.05041 0.05237 AFIX 137 H30A 2 1.245942 0.738816 0.785023 11.00000 -1.50000 H30B 2 1.203693 0.649073 0.786356 11.00000 -1.50000 H30C 2 1.138613 0.726578 0.782618 11.00000 -1.50000 AFIX 0 C31 1 1.320369 0.965767 0.702243 11.00000 0.09047 0.14318 = 0.13788 -0.05887 0.03730 -0.05360 AFIX 13 H31 2 1.368862 0.943353 0.716661 11.00000 -1.20000 AFIX 0 C29 1 1.294620 0.663316 0.730897 11.00000 0.11594 0.09099 = 0.19048 -0.04953 -0.05739 0.03926 AFIX 137 H29A 2 1.300951 0.669336 0.707762 11.00000 -1.50000 H29B 2 1.298478 0.605478 0.736620 11.00000 -1.50000 H29C 2 1.343185 0.693409 0.741889 11.00000 -1.50000 AFIX 0 C33 1 1.317476 1.048490 0.710980 11.00000 0.17742 0.14937 = 0.24684 -0.09325 0.12117 -0.09182 AFIX 137 H33A 2 1.275806 1.077712 0.696596 11.00000 -1.50000 H33B 2 1.378161 1.072129 0.709458 11.00000 -1.50000 H33C 2 1.296446 1.053276 0.732973 11.00000 -1.50000 AFIX 0 C32 1 1.356700 0.954219 0.671488 11.00000 0.16633 0.18805 = 0.14095 -0.06130 0.07898 -0.09746 AFIX 137 H32A 2 1.338501 0.900631 0.663279 11.00000 -1.50000 H32B 2 1.422884 0.957220 0.672829 11.00000 -1.50000 H32C 2 1.333859 0.996815 0.657073 11.00000 -1.50000 AFIX 0 HKLF 4 REM UNHTriPP2BArF in P2(1)/c REM R1 = 0.0572 for 13327 Fo > 4sig(Fo) and 0.0954 for all 19461 data REM 1530 parameters refined using 934 restraints END WGHT 0.0644 0.0000 REM Highest difference peak 1.395, deepest hole -1.232, 1-sigma level 0.109 Q1 1 0.9812 0.5825 0.6274 11.00000 0.05 1.39 Q2 1 0.9809 0.6791 0.6251 11.00000 0.05 1.38 Q3 1 0.9874 0.5963 0.6043 11.00000 0.05 1.27 Q4 1 0.9907 0.5850 0.6113 11.00000 0.05 1.27 Q5 1 0.0397 0.6261 0.1326 11.00000 0.05 1.26 ; 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0.73 0 0 50 6.64 0.85 1 0 50 5.17 0.97 1 0 50 5.48 0.82 -1 0 -50 5.69 0.79 2 0 50 6.11 0.81 2 0 50 6.70 1.09 -2 0 -50 4.37 0.66 3 0 50 5.30 0.86 3 0 50 8.06 1.15 4 0 50 5.84 0.88 -4 -1 50 3.08 0.87 4 -1 -50 1.30 0.51 4 1 -50 2.64 0.67 -4 1 50 2.48 0.75 -3 -1 50 0.78 0.72 3 -1 -50 1.40 0.58 3 1 -50 2.49 0.62 -3 1 50 2.28 0.75 2 -1 -50 1.15 0.56 -2 -1 50 1.87 0.91 -2 1 50 0.08 0.70 2 1 -50 0.70 0.55 1 -1 -50 0.58 0.55 -1 -1 50 0.10 0.74 1 1 -50 -0.71 0.52 -1 1 50 0.32 0.51 -1 1 50 0.23 0.73 0 -1 -50 0.56 0.46 0 -1 50 0.53 0.71 0 1 50 -0.43 0.73 0 1 -50 0.43 0.62 0 1 50 0.27 0.59 1 -1 50 0.14 0.83 1 1 50 0.43 0.67 -1 1 -50 -0.44 0.49 1 1 50 0.27 0.58 2 -1 50 0.48 0.67 2 -1 50 0.39 0.48 2 1 50 0.58 0.68 -2 1 -50 0.52 0.45 2 1 50 0.98 0.61 3 -1 50 0.79 0.47 3 1 50 -0.27 0.58 3 1 50 0.63 0.61 4 -1 50 0.52 0.41 4 1 50 -1.07 0.39 -4 -2 50 0.70 0.58 4 -2 -50 0.51 0.43 4 2 -50 -0.50 0.48 -3 -2 50 0.09 0.77 3 -2 -50 0.05 0.48 3 2 -50 0.35 0.38 -3 2 50 -0.32 0.78 3 2 -50 0.11 0.50 2 -2 -50 0.40 0.44 -2 -2 50 -0.18 0.66 2 2 -50 0.81 0.43 -2 2 50 0.01 0.57 -2 2 50 0.18 0.65 2 2 -50 0.22 0.57 1 -2 -50 0.77 0.39 -1 -2 50 -0.72 0.65 -1 2 50 0.55 0.92 -1 2 50 0.65 0.64 1 2 -50 0.17 0.55 0 -2 50 1.35 0.84 0 2 50 1.31 0.64 0 2 -50 0.18 0.63 0 2 50 0.84 0.91 1 -2 50 -1.61 0.73 1 2 50 0.77 0.66 -1 2 -50 0.56 0.60 1 2 50 0.27 0.43 1 2 50 0.11 0.67 2 2 50 -0.43 0.63 2 2 50 -0.63 0.43 -2 2 -50 0.39 0.47 2 2 50 -0.62 0.66 -3 2 -50 -0.17 0.38 3 2 50 -0.31 0.41 3 2 50 0.66 0.52 3 2 50 0.12 0.79 4 2 50 -0.14 0.45 3 3 -50 1.25 0.59 -3 3 50 0.94 0.68 -3 3 50 0.40 0.47 3 3 -50 0.44 0.42 -2 -3 50 1.66 0.84 -2 3 50 0.34 0.79 -2 3 50 0.03 0.50 2 3 -50 1.15 0.44 2 3 -50 0.52 0.56 -1 -3 50 1.20 0.80 -1 3 50 1.67 0.66 1 3 -50 0.46 0.40 -1 3 50 0.71 0.69 1 3 -50 -0.01 0.55 0 3 50 0.50 0.51 0 3 50 0.63 0.71 0 3 50 0.10 0.68 0 3 -50 -0.06 0.51 1 3 50 -0.15 0.66 1 3 50 0.14 0.46 1 3 50 -0.11 0.56 -1 3 -50 -0.08 0.47 2 3 50 -0.94 0.78 2 3 50 0.45 0.59 -2 3 -50 0.01 0.41 2 3 50 -1.10 0.50 3 3 50 0.45 0.56 3 3 50 0.85 0.63 3 3 50 -0.16 0.45 -3 3 -50 -0.24 0.41 -3 4 50 4.54 0.63 3 4 -50 5.42 0.69 -2 4 50 4.79 0.74 2 4 -50 4.98 0.69 -1 4 50 5.37 1.04 1 4 -50 5.92 0.82 1 4 -50 7.02 0.75 -1 4 50 8.54 1.08 -1 4 50 6.73 0.70 0 4 50 6.00 0.93 0 4 -50 7.20 1.06 0 4 50 5.30 0.85 0 4 50 7.78 1.04 1 4 50 5.46 0.92 1 4 50 7.28 0.96 -1 4 -50 6.75 0.81 1 4 50 6.52 1.04 2 4 50 4.93 0.85 2 4 50 6.67 1.04 -2 4 -50 6.21 0.74 2 4 50 6.66 0.88 -1 5 50 0.05 0.45 -1 5 50 0.44 0.66 1 5 -50 0.52 0.43 0 5 50 1.80 0.59 3 0 -51 0.90 0.48 2 0 -51 -0.57 0.42 -2 0 51 1.86 0.81 -1 0 51 -0.62 0.61 1 0 -51 0.40 0.42 0 0 -51 -0.23 0.41 0 0 51 -0.10 0.76 1 0 51 0.53 0.76 3 1 -51 1.35 0.53 2 -1 -51 0.56 0.46 -2 -1 51 0.31 0.75 -2 1 51 0.49 0.77 2 1 -51 0.96 0.44 -1 -1 51 0.29 0.63 1 -1 -51 0.05 0.40 -1 1 51 1.08 0.65 1 1 -51 0.59 0.53 0 -1 51 1.16 0.64 0 1 -51 1.21 0.49 0 1 51 1.08 0.69 0 1 51 0.87 0.48 1 1 51 1.61 0.70 1 1 51 1.08 0.47 -1 1 -51 0.85 0.45 2 1 51 1.49 0.71 2 1 51 0.82 0.51 -2 2 51 6.71 1.00 2 2 -51 7.40 0.87 -1 2 51 5.04 0.75 1 2 -51 4.35 0.72 -1 2 51 4.42 0.94 0 2 51 5.11 0.96 0 2 -51 4.66 0.72 0 2 51 6.68 0.83 1 2 51 3.14 0.60 -1 2 -51 3.02 0.54 1 2 51 3.13 0.74 2 2 51 2.94 0.61 1 3 -51 -0.88 0.56 -1 3 51 -0.01 0.48 0 3 -51 1.04 0.52 0 3 51 0.95 0.51 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 96776 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_submission_special_instructions 'No special instructions were received' #===END data_trippnh2ui_hexane # start Validation Reply Form _vrf_PLAT910_trippnh2ui_hexane ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note RESPONSE: The missing reflections were likely obscured by the beam stop. ; # end Validation Reply Form _audit_creation_date 2018-09-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelxl_version_number 2013-3 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C72 H100 I N2 U, C6 H14' _chemical_formula_sum 'C78 H114 I N2 U' _chemical_formula_weight 1444.64 _chemical_melting_point ? 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' 'I' 'I' -0.4742 1.8119 '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' 'U' 'U' -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_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 13.3008(15) _cell_length_b 15.0013(17) _cell_length_c 36.190(4) _cell_angle_alpha 90 _cell_angle_beta 94.3230(10) _cell_angle_gamma 90 _cell_volume 7200.4(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9799 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.997 _cell_measurement_theta_min 2.370 _shelx_estimated_absorpt_T_max 0.832 _shelx_estimated_absorpt_T_min 0.586 _exptl_absorpt_coefficient_mu 2.724 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6038 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0787 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8099. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour black _exptl_crystal_colour_modifier . _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'Hexagonal' _exptl_crystal_F_000 2964 _exptl_crystal_preparation ? _exptl_crystal_recrystallization_method 'The material was recrystallised from hexane by cooling a concentrated solution to -35 C' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.07 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 80270 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.157 _diffrn_reflns_theta_min 2.370 _diffrn_ambient_temperature 296.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13377 _reflns_number_total 15912 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.703 _refine_diff_density_min -0.850 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 743 _refine_ls_number_reflns 15912 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0344 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+15.8596P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0770 _refine_ls_wR_factor_ref 0.0813 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F with sigma of 0.02 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 4.a Ternary CH refined with riding coordinates: C55(H55), C52(H52), C49(H49), C70(H70), C64(H64), C67(H67), C31(H31), C34(H34), C28(H28), C16(H16), C19(H19), C13(H13) 4.b Secondary CH2 refined with riding coordinates: C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB) 4.c Aromatic/amide H refined with riding coordinates: C47(H47), C45(H45), C39(H39), C40(H40), C41(H41), C62(H62), C60(H60), C3(H3), C4(H4), C5(H5), C24(H24), C26(H26), C9(H9), C11(H11) 4.d Idealised Me refined as rotating group: C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C53(H53A,H53B,H53C), C54(H54A,H54B, H54C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C72(H72A,H72B,H72C), C71(H71A, H71B,H71C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B, H36C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C17(H17A, H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB, H1FC) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 I1 I -0.08761(2) 0.03625(2) 0.11311(2) 0.02534(6) Uani 1 1 d . . . . . U2 U 0.04508(2) 0.19649(2) 0.13653(2) 0.01500(4) Uani 1 1 d . . . . . N2 N 0.0372(2) 0.2124(2) 0.20199(8) 0.0176(6) Uani 1 1 d . . . . . C37 C 0.1032(3) 0.2099(2) 0.23315(9) 0.0139(7) Uani 1 1 d . . . . . C38 C 0.2019(3) 0.1778(2) 0.22912(9) 0.0150(7) Uani 1 1 d . . . . . C43 C 0.2206(2) 0.1447(2) 0.19116(9) 0.0138(7) Uani 1 1 d . . . . . C48 C 0.2685(2) 0.1988(2) 0.16591(10) 0.0158(7) Uani 1 1 d . . . . . C55 C 0.3170(3) 0.2864(2) 0.17805(10) 0.0203(8) Uani 1 1 d . . . . . H55 H 0.2817 0.3093 0.1989 0.024 Uiso 1 1 calc R . . . . C56 C 0.4272(3) 0.2696(3) 0.19185(13) 0.0322(10) Uani 1 1 d . . . . . H56A H 0.4300 0.2249 0.2109 0.048 Uiso 1 1 calc GR . . . . H56B H 0.4566 0.3239 0.2017 0.048 Uiso 1 1 calc GR . . . . H56C H 0.4640 0.2494 0.1716 0.048 Uiso 1 1 calc GR . . . . C57 C 0.3127(3) 0.3581(2) 0.14793(10) 0.0224(8) Uani 1 1 d . . . . . H57A H 0.3597 0.3436 0.1299 0.034 Uiso 1 1 calc GR . . . . H57B H 0.3301 0.4148 0.1589 0.034 Uiso 1 1 calc GR . . . . H57C H 0.2458 0.3608 0.1360 0.034 Uiso 1 1 calc GR . . . . C47 C 0.2771(3) 0.1671(2) 0.13012(10) 0.0179(7) Uani 1 1 d . . . . . H47 H 0.3088 0.2029 0.1136 0.021 Uiso 1 1 calc R . . . . C46 C 0.2407(2) 0.0848(2) 0.11800(9) 0.0165(7) Uani 1 1 d . . . . . C52 C 0.2620(3) 0.0520(3) 0.07973(10) 0.0201(8) Uani 1 1 d . . . . . H52 H 0.2634 0.1044 0.0636 0.024 Uiso 1 1 calc R . . . . C53 C 0.1836(3) -0.0113(3) 0.06219(12) 0.0382(11) Uani 1 1 d . . . . . H53A H 0.1861 -0.0666 0.0756 0.057 Uiso 1 1 calc GR . . . . H53B H 0.1972 -0.0222 0.0369 0.057 Uiso 1 1 calc GR . . . . H53C H 0.1179 0.0147 0.0629 0.057 Uiso 1 1 calc GR . . . . C54 C 0.3666(3) 0.0105(4) 0.08168(12) 0.0412(12) Uani 1 1 d . . . . . H54A H 0.4146 0.0516 0.0932 0.062 Uiso 1 1 calc GR . . . . H54B H 0.3846 -0.0028 0.0571 0.062 Uiso 1 1 calc GR . . . . H54C H 0.3667 -0.0434 0.0960 0.062 Uiso 1 1 calc GR . . . . C45 C 0.1925(2) 0.0321(2) 0.14332(9) 0.0156(7) Uani 1 1 d . . . . . H45 H 0.1655 -0.0225 0.1355 0.019 Uiso 1 1 calc R . . . . C44 C 0.1837(2) 0.0592(2) 0.17984(9) 0.0143(7) Uani 1 1 d . . . . . C49 C 0.1436(3) -0.0041(2) 0.20818(10) 0.0186(7) Uani 1 1 d . . . . . H49 H 0.1057 0.0314 0.2251 0.022 Uiso 1 1 calc R . . . . C51 C 0.2312(3) -0.0469(3) 0.23079(12) 0.0310(10) Uani 1 1 d . . . . . H51A H 0.2642 -0.0886 0.2156 0.047 Uiso 1 1 calc GR . . . . H51B H 0.2067 -0.0775 0.2516 0.047 Uiso 1 1 calc GR . . . . H51C H 0.2783 -0.0016 0.2395 0.047 Uiso 1 1 calc GR . . . . C50 C 0.0751(3) -0.0771(3) 0.19262(12) 0.0301(9) Uani 1 1 d . . . . . H50A H 0.0218 -0.0516 0.1767 0.045 Uiso 1 1 calc GR . . . . H50B H 0.0469 -0.1083 0.2126 0.045 Uiso 1 1 calc GR . . . . H50C H 0.1130 -0.1180 0.1787 0.045 Uiso 1 1 calc GR . . . . C39 C 0.2730(3) 0.1754(2) 0.25921(10) 0.0173(7) Uani 1 1 d . . . . . H39 H 0.3381 0.1560 0.2560 0.021 Uiso 1 1 calc R . . . . C40 C 0.2479(3) 0.2015(2) 0.29401(10) 0.0203(8) Uani 1 1 d . . . . . H40 H 0.2961 0.2007 0.3140 0.024 Uiso 1 1 calc R . . . . C41 C 0.1502(3) 0.2286(2) 0.29871(10) 0.0186(7) Uani 1 1 d . . . . . H41 H 0.1332 0.2446 0.3223 0.022 Uiso 1 1 calc R . . . . C42 C 0.0765(3) 0.2329(2) 0.26924(9) 0.0163(7) Uani 1 1 d . . . . . C58 C -0.0315(3) 0.2502(2) 0.27666(9) 0.0159(7) Uani 1 1 d . . . . . C63 C -0.0690(3) 0.3362(2) 0.28308(9) 0.0170(7) Uani 1 1 d . . . . . C70 C -0.0018(3) 0.4181(2) 0.28222(10) 0.0192(7) Uani 1 1 d . . . . . H70 H 0.0557 0.4032 0.2680 0.023 Uiso 1 1 calc R . . . . C72 C -0.0552(3) 0.4987(2) 0.26393(11) 0.0240(8) Uani 1 1 d . . . . . H72A H -0.0841 0.4823 0.2398 0.036 Uiso 1 1 calc GR . . . . H72B H -0.0075 0.5460 0.2617 0.036 Uiso 1 1 calc GR . . . . H72C H -0.1076 0.5184 0.2789 0.036 Uiso 1 1 calc GR . . . . C71 C 0.0392(3) 0.4441(3) 0.32160(11) 0.0288(9) Uani 1 1 d . . . . . H71A H -0.0161 0.4551 0.3366 0.043 Uiso 1 1 calc GR . . . . H71B H 0.0795 0.4970 0.3206 0.043 Uiso 1 1 calc GR . . . . H71C H 0.0798 0.3963 0.3323 0.043 Uiso 1 1 calc GR . . . . C62 C -0.1687(3) 0.3455(2) 0.29185(10) 0.0192(7) Uani 1 1 d . . . . . H62 H -0.1929 0.4024 0.2964 0.023 Uiso 1 1 calc R . . . . C61 C -0.2334(3) 0.2736(2) 0.29412(10) 0.0188(7) Uani 1 1 d . . . . . C60 C -0.1952(3) 0.1900(2) 0.28725(10) 0.0212(8) Uani 1 1 d . . . . . H60 H -0.2374 0.1408 0.2886 0.025 Uiso 1 1 calc R . . . . C59 C -0.0964(3) 0.1764(2) 0.27846(10) 0.0200(8) Uani 1 1 d . . . . . C64 C -0.0583(3) 0.0821(2) 0.27362(12) 0.0269(9) Uani 1 1 d . . . . . H64 H 0.0065 0.0863 0.2625 0.032 Uiso 1 1 calc R . . . . C65 C -0.0385(4) 0.0381(3) 0.31131(14) 0.0410(12) Uani 1 1 d . . . . . H65A H 0.0097 0.0727 0.3263 0.061 Uiso 1 1 calc GR . . . . H65B H -0.0124 -0.0209 0.3082 0.061 Uiso 1 1 calc GR . . . . H65C H -0.1004 0.0346 0.3233 0.061 Uiso 1 1 calc GR . . . . C66 C -0.1285(4) 0.0265(3) 0.24772(12) 0.0364(11) Uani 1 1 d . . . . . H66A H -0.1936 0.0230 0.2574 0.055 Uiso 1 1 calc GR . . . . H66B H -0.1013 -0.0324 0.2457 0.055 Uiso 1 1 calc GR . . . . H66C H -0.1350 0.0538 0.2237 0.055 Uiso 1 1 calc GR . . . . C67 C -0.3401(3) 0.2868(3) 0.30495(11) 0.0237(8) Uani 1 1 d . . . . . H67 H -0.3589 0.3488 0.2994 0.028 Uiso 1 1 calc R . . . . C69 C -0.4165(3) 0.2276(3) 0.28348(12) 0.0305(9) Uani 1 1 d . . . . . H69A H -0.4133 0.2377 0.2574 0.046 Uiso 1 1 calc GR . . . . H69B H -0.4830 0.2415 0.2904 0.046 Uiso 1 1 calc GR . . . . H69C H -0.4016 0.1662 0.2890 0.046 Uiso 1 1 calc GR . . . . C68 C -0.3461(3) 0.2729(3) 0.34671(11) 0.0346(10) Uani 1 1 d . . . . . H68A H -0.3259 0.2131 0.3532 0.052 Uiso 1 1 calc GR . . . . H68B H -0.4141 0.2824 0.3530 0.052 Uiso 1 1 calc GR . . . . H68C H -0.3020 0.3143 0.3601 0.052 Uiso 1 1 calc GR . . . . N1 N 0.1078(2) 0.2472(2) 0.08062(8) 0.0182(6) Uani 1 1 d . . . . . C1 C 0.1072(3) 0.3270(2) 0.06157(9) 0.0155(7) Uani 1 1 d . . . . . C2 C 0.0389(3) 0.3929(2) 0.07137(9) 0.0164(7) Uani 1 1 d . . . . . C3 C 0.0377(3) 0.4764(3) 0.05501(10) 0.0234(8) Uani 1 1 d . . . . . H3 H -0.0077 0.5194 0.0619 0.028 Uiso 1 1 calc R . . . . C4 C 0.1038(3) 0.4961(3) 0.02839(11) 0.0301(9) Uani 1 1 d . . . . . H4 H 0.1055 0.5530 0.0183 0.036 Uiso 1 1 calc R . . . . C5 C 0.1671(3) 0.4304(3) 0.01695(11) 0.0250(8) Uani 1 1 d . . . . . H5 H 0.2093 0.4434 -0.0017 0.030 Uiso 1 1 calc R . . . . C6 C 0.1699(3) 0.3454(2) 0.03229(10) 0.0180(7) Uani 1 1 d . . . . . C22 C 0.2306(3) 0.2732(2) 0.01539(10) 0.0196(8) Uani 1 1 d . . . . . C23 C 0.3361(3) 0.2684(3) 0.02111(10) 0.0210(8) Uani 1 1 d . . . . . C24 C 0.3874(3) 0.2041(3) 0.00187(10) 0.0229(8) Uani 1 1 d . . . . . H24 H 0.4573 0.2013 0.0056 0.027 Uiso 1 1 calc R . . . . C25 C 0.3386(3) 0.1445(3) -0.02241(10) 0.0235(8) Uani 1 1 d . . . . . C31 C 0.3969(3) 0.0776(3) -0.04421(11) 0.0272(9) Uani 1 1 d . . . . . H31 H 0.4690 0.0870 -0.0377 0.033 Uiso 1 1 calc R . . . . C32 C 0.3778(3) 0.0909(3) -0.08571(12) 0.0377(11) Uani 1 1 d . . . . . H32A H 0.3073 0.0829 -0.0927 0.057 Uiso 1 1 calc GR . . . . H32B H 0.4162 0.0481 -0.0985 0.057 Uiso 1 1 calc GR . . . . H32C H 0.3977 0.1500 -0.0922 0.057 Uiso 1 1 calc GR . . . . C33 C 0.3717(4) -0.0175(3) -0.03421(13) 0.0362(10) Uani 1 1 d . . . . . H33A H 0.3833 -0.0256 -0.0079 0.054 Uiso 1 1 calc GR . . . . H33B H 0.4136 -0.0578 -0.0468 0.054 Uiso 1 1 calc GR . . . . H33C H 0.3021 -0.0293 -0.0416 0.054 Uiso 1 1 calc GR . . . . C26 C 0.2337(3) 0.1489(3) -0.02727(11) 0.0242(8) Uani 1 1 d . . . . . H26 H 0.1993 0.1087 -0.0432 0.029 Uiso 1 1 calc R . . . . C27 C 0.1793(3) 0.2123(3) -0.00885(10) 0.0213(8) Uani 1 1 d . . . . . C34 C 0.0656(3) 0.2167(3) -0.01787(11) 0.0292(9) Uani 1 1 d . . . . . H34 H 0.0383 0.2586 -0.0005 0.035 Uiso 1 1 calc R . . . . C36 C 0.0147(4) 0.1280(4) -0.01302(19) 0.0633(17) Uani 1 1 d . . . . . H36A H 0.0366 0.0863 -0.0309 0.095 Uiso 1 1 calc GR . . . . H36B H -0.0571 0.1353 -0.0166 0.095 Uiso 1 1 calc GR . . . . H36C H 0.0321 0.1058 0.0115 0.095 Uiso 1 1 calc GR . . . . C35 C 0.0411(4) 0.2527(5) -0.05646(17) 0.079(2) Uani 1 1 d . . . . . H35A H 0.0715 0.3103 -0.0586 0.118 Uiso 1 1 calc GR . . . . H35B H -0.0306 0.2577 -0.0611 0.118 Uiso 1 1 calc GR . . . . H35C H 0.0670 0.2129 -0.0742 0.118 Uiso 1 1 calc GR . . . . C28 C 0.3966(3) 0.3342(3) 0.04587(11) 0.0270(9) Uani 1 1 d . . . . . H28 H 0.3506 0.3629 0.0621 0.032 Uiso 1 1 calc R . . . . C30 C 0.4820(3) 0.2895(3) 0.07044(12) 0.0325(10) Uani 1 1 d . . . . . H30A H 0.4550 0.2407 0.0837 0.049 Uiso 1 1 calc GR . . . . H30B H 0.5115 0.3323 0.0878 0.049 Uiso 1 1 calc GR . . . . H30C H 0.5326 0.2678 0.0552 0.049 Uiso 1 1 calc GR . . . . C29 C 0.4421(4) 0.4066(3) 0.02247(15) 0.0452(12) Uani 1 1 d . . . . . H29A H 0.4872 0.3798 0.0062 0.068 Uiso 1 1 calc GR . . . . H29B H 0.4786 0.4484 0.0385 0.068 Uiso 1 1 calc GR . . . . H29C H 0.3891 0.4371 0.0081 0.068 Uiso 1 1 calc GR . . . . C8 C -0.1138(3) 0.3085(2) 0.08910(10) 0.0184(7) Uani 1 1 d . . . . . C9 C -0.1721(3) 0.2738(2) 0.11627(10) 0.0186(7) Uani 1 1 d . . . . . H9 H -0.2230 0.2332 0.1094 0.022 Uiso 1 1 calc R . . . . C10 C -0.1557(3) 0.2986(2) 0.15339(10) 0.0190(7) Uani 1 1 d . . . . . C16 C -0.2256(3) 0.2700(3) 0.18274(11) 0.0236(8) Uani 1 1 d . . . . . H16 H -0.1840 0.2603 0.2059 0.028 Uiso 1 1 calc R . . . . C17 C -0.2975(3) 0.3467(3) 0.18896(13) 0.0335(10) Uani 1 1 d . . . . . H17A H -0.2593 0.3996 0.1952 0.050 Uiso 1 1 calc GR . . . . H17B H -0.3383 0.3319 0.2089 0.050 Uiso 1 1 calc GR . . . . H17C H -0.3400 0.3568 0.1667 0.050 Uiso 1 1 calc GR . . . . C18 C -0.2839(4) 0.1852(3) 0.17386(13) 0.0377(11) Uani 1 1 d . . . . . H18A H -0.3309 0.1950 0.1528 0.057 Uiso 1 1 calc GR . . . . H18B H -0.3198 0.1682 0.1948 0.057 Uiso 1 1 calc GR . . . . H18C H -0.2379 0.1385 0.1683 0.057 Uiso 1 1 calc GR . . . . C11 C -0.0786(3) 0.3596(2) 0.16283(10) 0.0184(7) Uani 1 1 d . . . . . H11 H -0.0683 0.3782 0.1873 0.022 Uiso 1 1 calc R . . . . C12 C -0.0162(3) 0.3936(2) 0.13676(10) 0.0173(7) Uani 1 1 d . . . . . C19 C 0.0602(3) 0.4652(3) 0.14804(10) 0.0211(8) Uani 1 1 d . . . . . H19 H 0.1118 0.4650 0.1301 0.025 Uiso 1 1 calc R . . . . C20 C 0.0079(3) 0.5564(3) 0.14601(12) 0.0306(9) Uani 1 1 d . . . . . H20A H -0.0197 0.5671 0.1211 0.046 Uiso 1 1 calc GR . . . . H20B H 0.0561 0.6021 0.1531 0.046 Uiso 1 1 calc GR . . . . H20C H -0.0453 0.5572 0.1625 0.046 Uiso 1 1 calc GR . . . . C21 C 0.1131(3) 0.4527(3) 0.18659(10) 0.0250(8) Uani 1 1 d . . . . . H21A H 0.0668 0.4658 0.2050 0.037 Uiso 1 1 calc GR . . . . H21B H 0.1698 0.4923 0.1896 0.037 Uiso 1 1 calc GR . . . . H21C H 0.1359 0.3922 0.1894 0.037 Uiso 1 1 calc GR . . . . C13 C -0.1474(3) 0.2942(2) 0.04820(10) 0.0213(8) Uani 1 1 d . . . . . H13 H -0.0885 0.3007 0.0337 0.026 Uiso 1 1 calc R . . . . C15 C -0.1966(4) 0.2046(3) 0.03877(12) 0.0352(10) Uani 1 1 d . . . . . H15A H -0.1505 0.1575 0.0461 0.053 Uiso 1 1 calc GR . . . . H15B H -0.2135 0.2012 0.0125 0.053 Uiso 1 1 calc GR . . . . H15C H -0.2567 0.1986 0.0517 0.053 Uiso 1 1 calc GR . . . . C14 C -0.2221(3) 0.3690(3) 0.03703(11) 0.0282(9) Uani 1 1 d . . . . . H14A H -0.2799 0.3642 0.0513 0.042 Uiso 1 1 calc GR . . . . H14B H -0.2430 0.3639 0.0111 0.042 Uiso 1 1 calc GR . . . . H14C H -0.1902 0.4257 0.0417 0.042 Uiso 1 1 calc GR . . . . C7 C -0.0322(3) 0.3659(2) 0.09932(9) 0.0159(7) Uani 1 1 d . . . . . C1A C 0.7379(8) 0.5579(7) 0.1022(3) 0.137(4) Uiso 1 1 d D U . . . H1AA H 0.7680 0.5976 0.0853 0.205 Uiso 1 1 calc GR . . . . H1AB H 0.7692 0.5004 0.1013 0.205 Uiso 1 1 calc GR . . . . H1AC H 0.7473 0.5814 0.1269 0.205 Uiso 1 1 calc GR . . . . C1B C 0.6367(9) 0.5501(8) 0.0922(4) 0.172(5) Uiso 1 1 d D U . . . H1BA H 0.6057 0.5106 0.1092 0.206 Uiso 1 1 calc R . . . . H1BB H 0.6267 0.5252 0.0674 0.206 Uiso 1 1 calc R . . . . C1C C 0.5912(6) 0.6374(6) 0.0930(2) 0.102(3) Uiso 1 1 d D U . . . H1CA H 0.6175 0.6748 0.0741 0.123 Uiso 1 1 calc R . . . . H1CB H 0.6084 0.6649 0.1170 0.123 Uiso 1 1 calc R . . . . C1D C 0.4811(7) 0.6310(7) 0.0866(3) 0.139(4) Uiso 1 1 d D U . . . H1DA H 0.4687 0.6055 0.0621 0.166 Uiso 1 1 calc R . . . . H1DB H 0.4605 0.5862 0.1038 0.166 Uiso 1 1 calc R . . . . C1E C 0.4100(8) 0.7023(8) 0.0884(4) 0.157(5) Uiso 1 1 d D U . . . H1EA H 0.4261 0.7436 0.0691 0.189 Uiso 1 1 calc R . . . . H1EB H 0.4282 0.7322 0.1117 0.189 Uiso 1 1 calc R . . . . C1F C 0.2956(9) 0.6970(8) 0.0857(4) 0.170(5) Uiso 1 1 d D U . . . H1FA H 0.2703 0.7024 0.0603 0.256 Uiso 1 1 calc GR . . . . H1FB H 0.2691 0.7444 0.0999 0.256 Uiso 1 1 calc GR . . . . H1FC H 0.2751 0.6407 0.0953 0.256 Uiso 1 1 calc GR . . . . H1 H 0.148(3) 0.215(3) 0.0734(12) 0.024(12) Uiso 1 1 d . . . . . H2 H -0.014(3) 0.232(2) 0.2078(10) 0.008(9) Uiso 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 I1 0.02127(13) 0.01975(13) 0.03410(14) -0.00177(10) -0.00380(10) -0.00160(10) U2 0.01549(7) 0.01689(7) 0.01268(6) 0.00131(5) 0.00147(4) -0.00122(5) N2 0.0110(15) 0.0240(17) 0.0181(16) 0.0010(12) 0.0025(12) 0.0031(13) C37 0.0135(16) 0.0130(17) 0.0153(16) 0.0029(13) 0.0013(13) 0.0003(13) C38 0.0151(17) 0.0120(17) 0.0180(17) 0.0012(13) 0.0020(13) -0.0018(13) C43 0.0077(15) 0.0181(17) 0.0155(16) -0.0006(13) 0.0000(12) 0.0011(13) C48 0.0090(16) 0.0174(17) 0.0209(18) 0.0039(14) 0.0000(13) 0.0001(13) C55 0.0186(18) 0.0205(19) 0.0218(19) -0.0001(15) 0.0016(15) -0.0041(14) C56 0.021(2) 0.029(2) 0.044(3) 0.0091(19) -0.0076(18) -0.0096(17) C57 0.024(2) 0.0168(18) 0.027(2) 0.0022(15) 0.0038(16) -0.0037(15) C47 0.0131(17) 0.0213(18) 0.0195(18) 0.0057(14) 0.0029(14) 0.0012(14) C46 0.0108(16) 0.0232(19) 0.0155(17) 0.0008(14) 0.0008(13) 0.0036(14) C52 0.0206(19) 0.024(2) 0.0165(18) 0.0011(14) 0.0030(14) 0.0033(15) C53 0.039(3) 0.052(3) 0.025(2) -0.016(2) 0.0098(19) -0.015(2) C54 0.033(2) 0.067(3) 0.025(2) -0.009(2) 0.0069(19) 0.022(2) C45 0.0115(16) 0.0153(17) 0.0199(18) -0.0007(14) 0.0000(13) 0.0009(13) C44 0.0101(16) 0.0158(17) 0.0171(17) 0.0029(13) 0.0024(13) 0.0030(13) C49 0.0191(18) 0.0171(18) 0.0205(18) 0.0028(14) 0.0075(14) 0.0020(14) C51 0.036(2) 0.026(2) 0.030(2) 0.0120(17) -0.0058(18) -0.0029(18) C50 0.027(2) 0.028(2) 0.035(2) 0.0103(18) 0.0001(18) -0.0061(18) C39 0.0119(17) 0.0183(18) 0.0214(18) 0.0011(14) -0.0012(14) 0.0027(13) C40 0.0203(18) 0.0201(18) 0.0195(18) -0.0021(15) -0.0054(14) 0.0027(15) C41 0.0231(19) 0.0170(17) 0.0157(17) -0.0020(14) 0.0020(14) -0.0008(15) C42 0.0182(18) 0.0153(17) 0.0155(17) -0.0006(14) 0.0013(14) -0.0004(14) C58 0.0156(17) 0.0201(19) 0.0122(16) 0.0000(13) 0.0028(13) 0.0007(14) C63 0.0175(18) 0.0207(18) 0.0128(17) 0.0023(14) 0.0014(13) 0.0012(14) C70 0.0170(18) 0.0184(18) 0.0230(19) -0.0030(15) 0.0056(14) -0.0009(14) C72 0.026(2) 0.0164(18) 0.030(2) -0.0013(16) 0.0083(17) 0.0004(16) C71 0.031(2) 0.029(2) 0.027(2) -0.0052(17) 0.0018(17) -0.0039(18) C62 0.0188(18) 0.0184(18) 0.0208(18) 0.0013(15) 0.0040(14) 0.0028(15) C61 0.0174(18) 0.0240(19) 0.0156(17) 0.0022(14) 0.0060(14) 0.0018(15) C60 0.0220(19) 0.0202(19) 0.0222(19) 0.0022(15) 0.0068(15) -0.0032(15) C59 0.0228(19) 0.0198(19) 0.0178(18) -0.0002(14) 0.0045(15) 0.0012(15) C64 0.024(2) 0.0161(19) 0.043(2) -0.0027(17) 0.0174(18) -0.0016(16) C65 0.040(3) 0.022(2) 0.059(3) 0.003(2) -0.013(2) 0.0058(19) C66 0.056(3) 0.023(2) 0.031(2) -0.0041(18) 0.012(2) -0.005(2) C67 0.0193(19) 0.020(2) 0.032(2) 0.0030(16) 0.0078(16) 0.0010(15) C69 0.018(2) 0.043(3) 0.031(2) -0.0016(19) 0.0032(17) -0.0002(18) C68 0.026(2) 0.051(3) 0.027(2) -0.010(2) 0.0098(18) -0.004(2) N1 0.0181(16) 0.0180(16) 0.0189(16) 0.0036(12) 0.0047(13) 0.0052(13) C1 0.0148(17) 0.0162(17) 0.0151(17) 0.0004(13) -0.0012(13) -0.0007(13) C2 0.0159(17) 0.0176(18) 0.0154(17) -0.0009(14) -0.0006(13) -0.0009(14) C3 0.028(2) 0.0202(19) 0.0222(19) 0.0010(15) 0.0039(16) 0.0046(16) C4 0.042(3) 0.019(2) 0.030(2) 0.0074(17) 0.0110(19) 0.0001(18) C5 0.028(2) 0.024(2) 0.023(2) 0.0052(16) 0.0067(16) -0.0009(17) C6 0.0208(18) 0.0180(18) 0.0153(17) 0.0016(14) 0.0024(14) -0.0002(15) C22 0.0201(19) 0.0202(18) 0.0193(18) 0.0038(14) 0.0077(15) 0.0007(15) C23 0.0224(19) 0.0232(19) 0.0181(18) 0.0046(15) 0.0062(15) -0.0025(15) C24 0.0169(18) 0.029(2) 0.0227(19) 0.0032(16) 0.0045(15) -0.0020(16) C25 0.023(2) 0.024(2) 0.024(2) 0.0004(16) 0.0064(15) 0.0020(16) C31 0.0182(19) 0.032(2) 0.032(2) -0.0041(18) 0.0061(16) 0.0033(17) C32 0.035(2) 0.048(3) 0.032(2) -0.001(2) 0.0152(19) 0.009(2) C33 0.042(3) 0.032(2) 0.037(3) -0.0049(19) 0.012(2) 0.012(2) C26 0.021(2) 0.026(2) 0.026(2) -0.0057(16) 0.0039(16) -0.0016(16) C27 0.0207(19) 0.026(2) 0.0178(18) 0.0015(15) 0.0056(15) 0.0013(15) C34 0.019(2) 0.040(3) 0.029(2) -0.0150(18) 0.0028(16) 0.0059(17) C36 0.024(3) 0.061(4) 0.105(5) -0.012(3) -0.002(3) -0.013(2) C35 0.038(3) 0.131(6) 0.066(4) 0.033(4) -0.001(3) 0.035(4) C28 0.024(2) 0.029(2) 0.028(2) -0.0046(17) 0.0038(16) -0.0043(17) C30 0.022(2) 0.047(3) 0.029(2) -0.0041(19) 0.0041(17) -0.0056(19) C29 0.043(3) 0.037(3) 0.056(3) 0.004(2) 0.004(2) -0.017(2) C8 0.0194(18) 0.0164(17) 0.0190(18) 0.0021(14) -0.0003(14) 0.0061(14) C9 0.0149(18) 0.0189(18) 0.0218(19) -0.0003(14) 0.0007(14) 0.0019(14) C10 0.0171(18) 0.0196(18) 0.0209(18) 0.0009(15) 0.0047(14) 0.0056(15) C16 0.021(2) 0.029(2) 0.0214(19) 0.0029(16) 0.0067(15) 0.0033(16) C17 0.026(2) 0.037(2) 0.040(3) -0.003(2) 0.0149(19) 0.0024(19) C18 0.042(3) 0.030(2) 0.045(3) 0.002(2) 0.025(2) -0.007(2) C11 0.0200(18) 0.0188(18) 0.0166(17) -0.0012(14) 0.0028(14) 0.0057(15) C12 0.0139(17) 0.0169(18) 0.0211(18) -0.0015(14) 0.0018(14) 0.0043(14) C19 0.0227(19) 0.025(2) 0.0151(17) -0.0011(15) 0.0016(14) 0.0023(16) C20 0.036(2) 0.019(2) 0.035(2) -0.0050(17) -0.0062(19) -0.0003(17) C21 0.022(2) 0.031(2) 0.022(2) -0.0027(16) -0.0012(15) -0.0024(16) C13 0.0195(19) 0.025(2) 0.0191(18) -0.0011(15) 0.0012(14) 0.0006(15) C15 0.050(3) 0.030(2) 0.023(2) -0.0034(18) -0.0092(19) -0.005(2) C14 0.026(2) 0.034(2) 0.024(2) 0.0062(17) -0.0033(16) -0.0017(18) C7 0.0174(17) 0.0159(17) 0.0144(17) 0.0024(13) 0.0018(13) 0.0059(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 I1 U2 3.0636(4) . ? U2 N2 2.391(3) . ? U2 C43 3.044(3) . ? U2 N1 2.372(3) . ? U2 C12 3.068(3) . ? U2 C7 3.020(3) . ? N2 C37 1.377(4) . ? N2 H2 0.78(4) . ? C37 C38 1.416(5) . ? C37 C42 1.422(5) . ? C38 C43 1.499(5) . ? C38 C39 1.387(5) . ? C43 C48 1.409(5) . ? C43 C44 1.423(5) . ? C48 C55 1.515(5) . ? C48 C47 1.393(5) . ? C55 H55 0.9800 . ? C55 C56 1.534(5) . ? C55 C57 1.529(5) . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C47 H47 0.9300 . ? C47 C46 1.384(5) . ? C46 C52 1.517(5) . ? C46 C45 1.402(5) . ? C52 H52 0.9800 . ? C52 C53 1.513(5) . ? C52 C54 1.521(5) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C45 H45 0.9300 . ? C45 C44 1.396(5) . ? C44 C49 1.523(5) . ? C49 H49 0.9800 . ? C49 C51 1.515(5) . ? C49 C50 1.506(5) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C39 H39 0.9300 . ? C39 C40 1.383(5) . ? C40 H40 0.9300 . ? C40 C41 1.385(5) . ? C41 H41 0.9300 . ? C41 C42 1.395(5) . ? C42 C58 1.504(5) . ? C58 C63 1.409(5) . ? C58 C59 1.408(5) . ? C63 C70 1.521(5) . ? C63 C62 1.394(5) . ? C70 H70 0.9800 . ? C70 C72 1.527(5) . ? C70 C71 1.537(5) . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C62 H62 0.9300 . ? C62 C61 1.386(5) . ? C61 C60 1.383(5) . ? C61 C67 1.514(5) . ? C60 H60 0.9300 . ? C60 C59 1.390(5) . ? C59 C64 1.518(5) . ? C64 H64 0.9800 . ? C64 C65 1.521(6) . ? C64 C66 1.522(6) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 H67 0.9800 . ? C67 C69 1.518(6) . ? C67 C68 1.534(6) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? N1 C1 1.381(4) . ? N1 H1 0.78(4) . ? C1 C2 1.405(5) . ? C1 C6 1.424(5) . ? C2 C3 1.386(5) . ? C2 C7 1.493(5) . ? C3 H3 0.9300 . ? C3 C4 1.384(5) . ? C4 H4 0.9300 . ? C4 C5 1.380(6) . ? C5 H5 0.9300 . ? C5 C6 1.390(5) . ? C6 C22 1.508(5) . ? C22 C23 1.404(5) . ? C22 C27 1.407(5) . ? C23 C24 1.397(5) . ? C23 C28 1.522(5) . ? C24 H24 0.9300 . ? C24 C25 1.381(5) . ? C25 C31 1.525(5) . ? C25 C26 1.394(5) . ? C31 H31 0.9800 . ? C31 C32 1.517(6) . ? C31 C33 1.516(6) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C26 H26 0.9300 . ? C26 C27 1.395(5) . ? C27 C34 1.523(5) . ? C34 H34 0.9800 . ? C34 C36 1.509(7) . ? C34 C35 1.510(7) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C28 H28 0.9800 . ? C28 C30 1.542(6) . ? C28 C29 1.530(6) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C8 C9 1.397(5) . ? C8 C13 1.529(5) . ? C8 C7 1.413(5) . ? C9 H9 0.9300 . ? C9 C10 1.395(5) . ? C10 C16 1.524(5) . ? C10 C11 1.398(5) . ? C16 H16 0.9800 . ? C16 C17 1.523(5) . ? C16 C18 1.512(6) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C11 H11 0.9300 . ? C11 C12 1.399(5) . ? C12 C19 1.513(5) . ? C12 C7 1.418(5) . ? C19 H19 0.9800 . ? C19 C20 1.534(5) . ? C19 C21 1.526(5) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C13 H13 0.9800 . ? C13 C15 1.522(5) . ? C13 C14 1.532(5) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C1A C1B 1.371(10) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C1B C1C 1.445(10) . ? C1C H1CA 0.9700 . ? C1C H1CB 0.9700 . ? C1C C1D 1.469(9) . ? C1D H1DA 0.9700 . ? C1D H1DB 0.9700 . ? C1D C1E 1.431(10) . ? C1E H1EA 0.9700 . ? C1E H1EB 0.9700 . ? C1E C1F 1.520(11) . ? C1F H1FA 0.9600 . ? C1F H1FB 0.9600 . ? C1F H1FC 0.9600 . ? 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 I1 U2 C12 127.55(7) . . ? N2 U2 I1 106.56(7) . . ? N2 U2 C43 58.05(10) . . ? N2 U2 C12 82.51(10) . . ? N2 U2 C7 108.59(10) . . ? C43 U2 I1 112.15(6) . . ? C43 U2 C12 115.80(9) . . ? N1 U2 I1 104.37(8) . . ? N1 U2 N2 149.07(11) . . ? N1 U2 C43 109.51(10) . . ? N1 U2 C12 78.68(10) . . ? N1 U2 C7 58.64(10) . . ? C7 U2 I1 111.54(7) . . ? C7 U2 C43 136.30(9) . . ? C7 U2 C12 26.92(9) . . ? U2 N2 H2 114(3) . . ? C37 N2 U2 137.4(2) . . ? C37 N2 H2 108(3) . . ? N2 C37 C38 117.7(3) . . ? N2 C37 C42 123.9(3) . . ? C38 C37 C42 118.4(3) . . ? C37 C38 C43 115.2(3) . . ? C39 C38 C37 120.6(3) . . ? C39 C38 C43 124.1(3) . . ? C38 C43 U2 109.8(2) . . ? C48 C43 U2 78.09(19) . . ? C48 C43 C38 121.2(3) . . ? C48 C43 C44 119.7(3) . . ? C44 C43 U2 79.17(19) . . ? C44 C43 C38 119.0(3) . . ? C43 C48 C55 121.0(3) . . ? C47 C48 C43 118.6(3) . . ? C47 C48 C55 120.2(3) . . ? C48 C55 H55 108.0 . . ? C48 C55 C56 109.1(3) . . ? C48 C55 C57 114.3(3) . . ? C56 C55 H55 108.0 . . ? C57 C55 H55 108.0 . . ? C57 C55 C56 109.3(3) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C48 C47 H47 118.4 . . ? C46 C47 C48 123.2(3) . . ? C46 C47 H47 118.4 . . ? C47 C46 C52 119.6(3) . . ? C47 C46 C45 117.5(3) . . ? C45 C46 C52 122.7(3) . . ? C46 C52 H52 107.3 . . ? C46 C52 C54 108.9(3) . . ? C53 C52 C46 114.6(3) . . ? C53 C52 H52 107.3 . . ? C53 C52 C54 111.2(4) . . ? C54 C52 H52 107.3 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C46 C45 H45 119.0 . . ? C44 C45 C46 122.0(3) . . ? C44 C45 H45 119.0 . . ? C43 C44 C49 119.9(3) . . ? C45 C44 C43 118.9(3) . . ? C45 C44 C49 121.0(3) . . ? C44 C49 H49 107.7 . . ? C51 C49 C44 109.5(3) . . ? C51 C49 H49 107.7 . . ? C50 C49 C44 115.7(3) . . ? C50 C49 H49 107.7 . . ? C50 C49 C51 108.3(3) . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C38 C39 H39 119.6 . . ? C40 C39 C38 120.7(3) . . ? C40 C39 H39 119.6 . . ? C39 C40 H40 120.4 . . ? C39 C40 C41 119.2(3) . . ? C41 C40 H40 120.4 . . ? C40 C41 H41 118.9 . . ? C40 C41 C42 122.1(3) . . ? C42 C41 H41 118.9 . . ? C37 C42 C58 121.0(3) . . ? C41 C42 C37 118.8(3) . . ? C41 C42 C58 119.8(3) . . ? C63 C58 C42 122.8(3) . . ? C59 C58 C42 118.0(3) . . ? C59 C58 C63 119.1(3) . . ? C58 C63 C70 121.4(3) . . ? C62 C63 C58 118.9(3) . . ? C62 C63 C70 119.6(3) . . ? C63 C70 H70 108.0 . . ? C63 C70 C72 113.2(3) . . ? C63 C70 C71 110.7(3) . . ? C72 C70 H70 108.0 . . ? C72 C70 C71 108.8(3) . . ? C71 C70 H70 108.0 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C63 C62 H62 118.6 . . ? C61 C62 C63 122.7(3) . . ? C61 C62 H62 118.6 . . ? C62 C61 C67 120.8(3) . . ? C60 C61 C62 117.3(3) . . ? C60 C61 C67 121.9(3) . . ? C61 C60 H60 118.6 . . ? C61 C60 C59 122.7(3) . . ? C59 C60 H60 118.6 . . ? C58 C59 C64 121.1(3) . . ? C60 C59 C58 119.2(3) . . ? C60 C59 C64 119.6(3) . . ? C59 C64 H64 107.4 . . ? C59 C64 C65 109.8(3) . . ? C59 C64 C66 112.7(3) . . ? C65 C64 H64 107.4 . . ? C65 C64 C66 111.8(3) . . ? C66 C64 H64 107.4 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C61 C67 H67 107.5 . . ? C61 C67 C69 113.3(3) . . ? C61 C67 C68 110.9(3) . . ? C69 C67 H67 107.5 . . ? C69 C67 C68 110.0(3) . . ? C68 C67 H67 107.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? U2 N1 H1 113(3) . . ? C1 N1 U2 135.6(2) . . ? C1 N1 H1 110(3) . . ? N1 C1 C2 117.6(3) . . ? N1 C1 C6 123.8(3) . . ? C2 C1 C6 118.6(3) . . ? C1 C2 C7 115.8(3) . . ? C3 C2 C1 121.0(3) . . ? C3 C2 C7 123.1(3) . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.1(4) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 120.3 . . ? C5 C4 C3 119.4(4) . . ? C5 C4 H4 120.3 . . ? C4 C5 H5 118.8 . . ? C4 C5 C6 122.3(4) . . ? C6 C5 H5 118.8 . . ? C1 C6 C22 121.7(3) . . ? C5 C6 C1 118.3(3) . . ? C5 C6 C22 119.7(3) . . ? C23 C22 C6 122.4(3) . . ? C23 C22 C27 119.4(3) . . ? C27 C22 C6 118.0(3) . . ? C22 C23 C28 122.2(3) . . ? C24 C23 C22 118.8(3) . . ? C24 C23 C28 118.9(3) . . ? C23 C24 H24 118.7 . . ? C25 C24 C23 122.7(4) . . ? C25 C24 H24 118.7 . . ? C24 C25 C31 121.5(3) . . ? C24 C25 C26 117.9(3) . . ? C26 C25 C31 120.6(3) . . ? C25 C31 H31 107.9 . . ? C32 C31 C25 111.8(3) . . ? C32 C31 H31 107.9 . . ? C33 C31 C25 111.4(3) . . ? C33 C31 H31 107.9 . . ? C33 C31 C32 109.6(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C25 C26 H26 119.3 . . ? C25 C26 C27 121.5(4) . . ? C27 C26 H26 119.3 . . ? C22 C27 C34 122.2(3) . . ? C26 C27 C22 119.7(3) . . ? C26 C27 C34 118.0(3) . . ? C27 C34 H34 107.5 . . ? C36 C34 C27 112.6(4) . . ? C36 C34 H34 107.5 . . ? C36 C34 C35 110.8(5) . . ? C35 C34 C27 110.8(4) . . ? C35 C34 H34 107.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C23 C28 H28 108.1 . . ? C23 C28 C30 113.1(3) . . ? C23 C28 C29 110.4(3) . . ? C30 C28 H28 108.1 . . ? C29 C28 H28 108.1 . . ? C29 C28 C30 108.9(3) . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C9 C8 C13 119.5(3) . . ? C9 C8 C7 119.9(3) . . ? C7 C8 C13 120.1(3) . . ? C8 C9 H9 119.2 . . ? C10 C9 C8 121.6(3) . . ? C10 C9 H9 119.2 . . ? C9 C10 C16 122.5(3) . . ? C9 C10 C11 117.9(3) . . ? C11 C10 C16 119.2(3) . . ? C10 C16 H16 107.7 . . ? C17 C16 C10 108.2(3) . . ? C17 C16 H16 107.7 . . ? C18 C16 C10 114.7(3) . . ? C18 C16 H16 107.7 . . ? C18 C16 C17 110.4(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C10 C11 H11 118.8 . . ? C10 C11 C12 122.4(3) . . ? C12 C11 H11 118.8 . . ? C11 C12 U2 79.7(2) . . ? C11 C12 C19 119.8(3) . . ? C11 C12 C7 118.9(3) . . ? C19 C12 U2 120.8(2) . . ? C7 C12 U2 74.66(19) . . ? C7 C12 C19 121.0(3) . . ? C12 C19 H19 108.0 . . ? C12 C19 C20 109.1(3) . . ? C12 C19 C21 114.4(3) . . ? C20 C19 H19 108.0 . . ? C21 C19 H19 108.0 . . ? C21 C19 C20 109.2(3) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C8 C13 H13 108.4 . . ? C8 C13 C14 106.8(3) . . ? C15 C13 C8 115.5(3) . . ? C15 C13 H13 108.4 . . ? C15 C13 C14 109.2(3) . . ? C14 C13 H13 108.4 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C2 C7 U2 108.6(2) . . ? C8 C7 U2 80.4(2) . . ? C8 C7 C2 120.1(3) . . ? C8 C7 C12 119.1(3) . . ? C12 C7 U2 78.4(2) . . ? C12 C7 C2 120.7(3) . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C1B C1A H1AA 109.5 . . ? C1B C1A H1AB 109.5 . . ? C1B C1A H1AC 109.5 . . ? C1A C1B H1BA 110.0 . . ? C1A C1B H1BB 110.0 . . ? C1A C1B C1C 108.7(10) . . ? H1BA C1B H1BB 108.3 . . ? C1C C1B H1BA 110.0 . . ? C1C C1B H1BB 110.0 . . ? C1B C1C H1CA 109.5 . . ? C1B C1C H1CB 109.5 . . ? C1B C1C C1D 110.6(9) . . ? H1CA C1C H1CB 108.1 . . ? C1D C1C H1CA 109.5 . . ? C1D C1C H1CB 109.5 . . ? C1C C1D H1DA 105.6 . . ? C1C C1D H1DB 105.6 . . ? H1DA C1D H1DB 106.1 . . ? C1E C1D C1C 126.7(10) . . ? C1E C1D H1DA 105.6 . . ? C1E C1D H1DB 105.6 . . ? C1D C1E H1EA 105.2 . . ? C1D C1E H1EB 105.2 . . ? C1D C1E C1F 128.3(11) . . ? H1EA C1E H1EB 105.9 . . ? C1F C1E H1EA 105.2 . . ? C1F C1E H1EB 105.2 . . ? C1E C1F H1FA 109.5 . . ? C1E C1F H1FB 109.5 . . ? C1E C1F H1FC 109.5 . . ? H1FA C1F H1FB 109.5 . . ? H1FA C1F H1FC 109.5 . . ? H1FB C1F H1FC 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 U2 N2 C37 C38 -11.5(5) . . . . ? U2 N2 C37 C42 172.1(3) . . . . ? U2 C43 C48 C55 115.6(3) . . . . ? U2 C43 C48 C47 -69.2(3) . . . . ? U2 C43 C44 C45 67.0(3) . . . . ? U2 C43 C44 C49 -118.0(3) . . . . ? U2 N1 C1 C2 -15.9(5) . . . . ? U2 N1 C1 C6 165.5(3) . . . . ? U2 C12 C19 C20 -179.2(2) . . . . ? U2 C12 C19 C21 -56.5(4) . . . . ? U2 C12 C7 C2 -104.8(3) . . . . ? U2 C12 C7 C8 72.0(3) . . . . ? N2 C37 C38 C43 -3.7(4) . . . . ? N2 C37 C38 C39 178.5(3) . . . . ? N2 C37 C42 C41 -179.3(3) . . . . ? N2 C37 C42 C58 8.3(5) . . . . ? C37 C38 C43 U2 11.0(3) . . . . ? C37 C38 C43 C48 98.8(4) . . . . ? C37 C38 C43 C44 -77.4(4) . . . . ? C37 C38 C39 C40 2.2(5) . . . . ? C37 C42 C58 C63 -107.0(4) . . . . ? C37 C42 C58 C59 75.2(4) . . . . ? C38 C37 C42 C41 4.3(5) . . . . ? C38 C37 C42 C58 -168.0(3) . . . . ? C38 C43 C48 C55 9.5(5) . . . . ? C38 C43 C48 C47 -175.3(3) . . . . ? C38 C43 C44 C45 173.8(3) . . . . ? C38 C43 C44 C49 -11.3(5) . . . . ? C38 C39 C40 C41 1.2(5) . . . . ? C43 C38 C39 C40 -175.5(3) . . . . ? C43 C48 C55 C56 89.5(4) . . . . ? C43 C48 C55 C57 -147.8(3) . . . . ? C43 C48 C47 C46 0.1(5) . . . . ? C43 C44 C49 C51 -77.6(4) . . . . ? C43 C44 C49 C50 159.7(3) . . . . ? C48 C43 C44 C45 -2.4(5) . . . . ? C48 C43 C44 C49 172.5(3) . . . . ? C48 C47 C46 C52 -174.3(3) . . . . ? C48 C47 C46 C45 0.4(5) . . . . ? C55 C48 C47 C46 175.4(3) . . . . ? C47 C48 C55 C56 -85.7(4) . . . . ? C47 C48 C55 C57 37.1(5) . . . . ? C47 C46 C52 C53 -152.2(4) . . . . ? C47 C46 C52 C54 82.5(4) . . . . ? C47 C46 C45 C44 -2.1(5) . . . . ? C46 C45 C44 C43 3.1(5) . . . . ? C46 C45 C44 C49 -171.8(3) . . . . ? C52 C46 C45 C44 172.4(3) . . . . ? C45 C46 C52 C53 33.4(5) . . . . ? C45 C46 C52 C54 -91.9(4) . . . . ? C45 C44 C49 C51 97.2(4) . . . . ? C45 C44 C49 C50 -25.5(5) . . . . ? C44 C43 C48 C55 -174.4(3) . . . . ? C44 C43 C48 C47 0.9(5) . . . . ? C39 C38 C43 U2 -171.3(3) . . . . ? C39 C38 C43 C48 -83.5(4) . . . . ? C39 C38 C43 C44 100.3(4) . . . . ? C39 C40 C41 C42 -1.7(6) . . . . ? C40 C41 C42 C37 -1.1(5) . . . . ? C40 C41 C42 C58 171.3(3) . . . . ? C41 C42 C58 C63 80.8(4) . . . . ? C41 C42 C58 C59 -97.0(4) . . . . ? C42 C37 C38 C43 173.0(3) . . . . ? C42 C37 C38 C39 -4.9(5) . . . . ? C42 C58 C63 C70 1.1(5) . . . . ? C42 C58 C63 C62 -176.3(3) . . . . ? C42 C58 C59 C60 176.6(3) . . . . ? C42 C58 C59 C64 0.9(5) . . . . ? C58 C63 C70 C72 140.7(3) . . . . ? C58 C63 C70 C71 -96.9(4) . . . . ? C58 C63 C62 C61 -0.8(5) . . . . ? C58 C59 C64 C65 100.3(4) . . . . ? C58 C59 C64 C66 -134.4(4) . . . . ? C63 C58 C59 C60 -1.3(5) . . . . ? C63 C58 C59 C64 -177.0(3) . . . . ? C63 C62 C61 C60 0.0(5) . . . . ? C63 C62 C61 C67 178.0(3) . . . . ? C70 C63 C62 C61 -178.2(3) . . . . ? C62 C63 C70 C72 -41.9(5) . . . . ? C62 C63 C70 C71 80.5(4) . . . . ? C62 C61 C60 C59 0.2(6) . . . . ? C62 C61 C67 C69 141.4(4) . . . . ? C62 C61 C67 C68 -94.3(4) . . . . ? C61 C60 C59 C58 0.5(6) . . . . ? C61 C60 C59 C64 176.2(4) . . . . ? C60 C61 C67 C69 -40.6(5) . . . . ? C60 C61 C67 C68 83.6(5) . . . . ? C60 C59 C64 C65 -75.4(5) . . . . ? C60 C59 C64 C66 49.9(5) . . . . ? C59 C58 C63 C70 178.8(3) . . . . ? C59 C58 C63 C62 1.4(5) . . . . ? C67 C61 C60 C59 -177.9(4) . . . . ? N1 C1 C2 C3 176.3(3) . . . . ? N1 C1 C2 C7 -5.2(5) . . . . ? N1 C1 C6 C5 -175.8(3) . . . . ? N1 C1 C6 C22 10.2(5) . . . . ? C1 C2 C3 C4 0.5(6) . . . . ? C1 C2 C7 U2 15.5(3) . . . . ? C1 C2 C7 C8 -74.0(4) . . . . ? C1 C2 C7 C12 102.8(4) . . . . ? C1 C6 C22 C23 -109.0(4) . . . . ? C1 C6 C22 C27 75.2(4) . . . . ? C2 C1 C6 C5 5.6(5) . . . . ? C2 C1 C6 C22 -168.4(3) . . . . ? C2 C3 C4 C5 3.4(6) . . . . ? C3 C2 C7 U2 -166.1(3) . . . . ? C3 C2 C7 C8 104.5(4) . . . . ? C3 C2 C7 C12 -78.7(5) . . . . ? C3 C4 C5 C6 -2.6(6) . . . . ? C4 C5 C6 C1 -1.9(6) . . . . ? C4 C5 C6 C22 172.2(4) . . . . ? C5 C6 C22 C23 77.1(5) . . . . ? C5 C6 C22 C27 -98.7(4) . . . . ? C6 C1 C2 C3 -5.0(5) . . . . ? C6 C1 C2 C7 173.5(3) . . . . ? C6 C22 C23 C24 -174.5(3) . . . . ? C6 C22 C23 C28 2.0(5) . . . . ? C6 C22 C27 C26 175.0(3) . . . . ? C6 C22 C27 C34 -0.9(5) . . . . ? C22 C23 C24 C25 -0.4(6) . . . . ? C22 C23 C28 C30 138.4(4) . . . . ? C22 C23 C28 C29 -99.4(4) . . . . ? C22 C27 C34 C36 -129.4(4) . . . . ? C22 C27 C34 C35 105.9(5) . . . . ? C23 C22 C27 C26 -0.9(5) . . . . ? C23 C22 C27 C34 -176.8(4) . . . . ? C23 C24 C25 C31 177.4(4) . . . . ? C23 C24 C25 C26 -0.8(6) . . . . ? C24 C23 C28 C30 -45.1(5) . . . . ? C24 C23 C28 C29 77.1(5) . . . . ? C24 C25 C31 C32 -119.3(4) . . . . ? C24 C25 C31 C33 117.6(4) . . . . ? C24 C25 C26 C27 1.2(6) . . . . ? C25 C26 C27 C22 -0.4(6) . . . . ? C25 C26 C27 C34 175.7(4) . . . . ? C31 C25 C26 C27 -177.1(4) . . . . ? C26 C25 C31 C32 59.0(5) . . . . ? C26 C25 C31 C33 -64.2(5) . . . . ? C26 C27 C34 C36 54.7(5) . . . . ? C26 C27 C34 C35 -70.1(6) . . . . ? C27 C22 C23 C24 1.3(5) . . . . ? C27 C22 C23 C28 177.8(3) . . . . ? C28 C23 C24 C25 -177.0(4) . . . . ? C8 C9 C10 C16 172.9(3) . . . . ? C8 C9 C10 C11 -0.1(5) . . . . ? C9 C8 C13 C15 -36.2(5) . . . . ? C9 C8 C13 C14 85.4(4) . . . . ? C9 C8 C7 U2 65.4(3) . . . . ? C9 C8 C7 C2 171.4(3) . . . . ? C9 C8 C7 C12 -5.5(5) . . . . ? C9 C10 C16 C17 -98.7(4) . . . . ? C9 C10 C16 C18 25.1(5) . . . . ? C9 C10 C11 C12 -2.1(5) . . . . ? C10 C11 C12 U2 -65.4(3) . . . . ? C10 C11 C12 C19 174.9(3) . . . . ? C10 C11 C12 C7 0.5(5) . . . . ? C16 C10 C11 C12 -175.4(3) . . . . ? C11 C10 C16 C17 74.2(4) . . . . ? C11 C10 C16 C18 -162.0(4) . . . . ? C11 C12 C19 C20 -83.4(4) . . . . ? C11 C12 C19 C21 39.3(5) . . . . ? C11 C12 C7 U2 -68.7(3) . . . . ? C11 C12 C7 C2 -173.5(3) . . . . ? C11 C12 C7 C8 3.3(5) . . . . ? C19 C12 C7 U2 117.0(3) . . . . ? C19 C12 C7 C2 12.2(5) . . . . ? C19 C12 C7 C8 -171.0(3) . . . . ? C13 C8 C9 C10 -167.9(3) . . . . ? C13 C8 C7 U2 -122.8(3) . . . . ? C13 C8 C7 C2 -16.9(5) . . . . ? C13 C8 C7 C12 166.3(3) . . . . ? C7 C2 C3 C4 -177.9(4) . . . . ? C7 C8 C9 C10 3.9(5) . . . . ? C7 C8 C13 C15 152.0(4) . . . . ? C7 C8 C13 C14 -86.4(4) . . . . ? C7 C12 C19 C20 90.9(4) . . . . ? C7 C12 C19 C21 -146.5(3) . . . . ? C1A C1B C1C C1D -173.6(10) . . . . ? C1B C1C C1D C1E 174.7(12) . . . . ? C1C C1D C1E C1F -173.3(12) . . . . ? _shelx_res_file ; TITL bsb in P2(1)/n CELL 0.71073 13.3008 15.0013 36.19 90 94.323 90 ZERR 4 0.0015 0.0017 0.0041 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H I N U UNIT 312 456 4 8 4 SADI C1A C1B C1B C1C C1C C1D C1D C1E C1E C1F SADI 0.04 C1A C1C C1C C1E C1B C1D C1D C1F SIMU C1A C1B C1C C1D C1E C1F L.S. 20 PLAN 15 SIZE 0.07 0.22 0.22 TEMP 23 MORE -3 BOND $H CONF HTAB fmap 2 acta REM REM REM WGHT 0.033800 15.859600 FVAR 0.05942 I1 3 -0.087606 0.036253 0.113107 11.00000 0.02127 0.01975 = 0.03410 -0.00177 -0.00380 -0.00160 U2 5 0.045080 0.196491 0.136532 11.00000 0.01549 0.01689 = 0.01268 0.00131 0.00147 -0.00122 N2 4 0.037181 0.212393 0.201989 11.00000 0.01097 0.02403 = 0.01806 0.00100 0.00247 0.00313 C37 1 0.103221 0.209879 0.233153 11.00000 0.01350 0.01305 = 0.01526 0.00286 0.00133 0.00035 C38 1 0.201946 0.177792 0.229123 11.00000 0.01509 0.01200 = 0.01795 0.00117 0.00205 -0.00182 C43 1 0.220601 0.144708 0.191164 11.00000 0.00770 0.01806 = 0.01551 -0.00058 -0.00001 0.00107 C48 1 0.268452 0.198785 0.165915 11.00000 0.00904 0.01736 = 0.02090 0.00391 0.00000 0.00011 C55 1 0.316995 0.286447 0.178049 11.00000 0.01858 0.02046 = 0.02179 -0.00014 0.00163 -0.00409 AFIX 13 H55 2 0.281713 0.309321 0.198893 11.00000 -1.20000 AFIX 0 C56 1 0.427228 0.269577 0.191846 11.00000 0.02128 0.02948 = 0.04437 0.00906 -0.00760 -0.00962 AFIX 137 H56A 2 0.430031 0.224907 0.210891 11.00000 -1.50000 H56B 2 0.456625 0.323860 0.201678 11.00000 -1.50000 H56C 2 0.464020 0.249407 0.171606 11.00000 -1.50000 AFIX 0 C57 1 0.312739 0.358074 0.147929 11.00000 0.02418 0.01681 = 0.02655 0.00219 0.00384 -0.00367 AFIX 137 H57A 2 0.359665 0.343591 0.129945 11.00000 -1.50000 H57B 2 0.330050 0.414816 0.158907 11.00000 -1.50000 H57C 2 0.245831 0.360800 0.136020 11.00000 -1.50000 AFIX 0 C47 1 0.277064 0.167067 0.130125 11.00000 0.01305 0.02131 = 0.01951 0.00569 0.00286 0.00119 AFIX 43 H47 2 0.308825 0.202889 0.113557 11.00000 -1.20000 AFIX 0 C46 1 0.240672 0.084842 0.117996 11.00000 0.01085 0.02323 = 0.01553 0.00077 0.00078 0.00357 C52 1 0.261972 0.051981 0.079732 11.00000 0.02055 0.02361 = 0.01646 0.00107 0.00300 0.00333 AFIX 13 H52 2 0.263394 0.104362 0.063598 11.00000 -1.20000 AFIX 0 C53 1 0.183639 -0.011314 0.062188 11.00000 0.03890 0.05175 = 0.02508 -0.01613 0.00979 -0.01516 AFIX 137 H53A 2 0.186130 -0.066583 0.075598 11.00000 -1.50000 H53B 2 0.197230 -0.022186 0.036902 11.00000 -1.50000 H53C 2 0.117869 0.014678 0.062936 11.00000 -1.50000 AFIX 0 C54 1 0.366591 0.010533 0.081677 11.00000 0.03298 0.06651 = 0.02494 -0.00936 0.00685 0.02216 AFIX 137 H54A 2 0.414567 0.051648 0.093207 11.00000 -1.50000 H54B 2 0.384562 -0.002828 0.057083 11.00000 -1.50000 H54C 2 0.366679 -0.043383 0.095968 11.00000 -1.50000 AFIX 0 C45 1 0.192457 0.032148 0.143323 11.00000 0.01152 0.01530 = 0.01993 -0.00073 -0.00001 0.00092 AFIX 43 H45 2 0.165471 -0.022504 0.135550 11.00000 -1.20000 AFIX 0 C44 1 0.183693 0.059157 0.179844 11.00000 0.01006 0.01582 = 0.01710 0.00287 0.00238 0.00304 C49 1 0.143616 -0.004149 0.208176 11.00000 0.01912 0.01709 = 0.02049 0.00276 0.00749 0.00200 AFIX 13 H49 2 0.105702 0.031416 0.225095 11.00000 -1.20000 AFIX 0 C51 1 0.231222 -0.046878 0.230792 11.00000 0.03637 0.02550 = 0.02988 0.01198 -0.00581 -0.00292 AFIX 137 H51A 2 0.264203 -0.088620 0.215637 11.00000 -1.50000 H51B 2 0.206702 -0.077476 0.251608 11.00000 -1.50000 H51C 2 0.278278 -0.001618 0.239463 11.00000 -1.50000 AFIX 0 C50 1 0.075114 -0.077105 0.192623 11.00000 0.02653 0.02843 = 0.03499 0.01032 0.00007 -0.00606 AFIX 137 H50A 2 0.021793 -0.051550 0.176668 11.00000 -1.50000 H50B 2 0.046857 -0.108287 0.212561 11.00000 -1.50000 H50C 2 0.113018 -0.117991 0.178724 11.00000 -1.50000 AFIX 0 C39 1 0.272970 0.175379 0.259215 11.00000 0.01186 0.01833 = 0.02142 0.00106 -0.00119 0.00268 AFIX 43 H39 2 0.338134 0.156018 0.255956 11.00000 -1.20000 AFIX 0 C40 1 0.247915 0.201457 0.294007 11.00000 0.02029 0.02006 = 0.01952 -0.00206 -0.00544 0.00273 AFIX 43 H40 2 0.296113 0.200742 0.314005 11.00000 -1.20000 AFIX 0 C41 1 0.150225 0.228639 0.298713 11.00000 0.02309 0.01696 = 0.01574 -0.00199 0.00200 -0.00081 AFIX 43 H41 2 0.133225 0.244593 0.322280 11.00000 -1.20000 AFIX 0 C42 1 0.076472 0.232868 0.269240 11.00000 0.01816 0.01525 = 0.01554 -0.00064 0.00132 -0.00044 C58 1 -0.031540 0.250179 0.276659 11.00000 0.01558 0.02014 = 0.01216 -0.00004 0.00278 0.00075 C63 1 -0.069005 0.336219 0.283083 11.00000 0.01750 0.02071 = 0.01276 0.00234 0.00136 0.00118 C70 1 -0.001828 0.418134 0.282218 11.00000 0.01702 0.01837 = 0.02296 -0.00298 0.00563 -0.00088 AFIX 13 H70 2 0.055678 0.403188 0.267976 11.00000 -1.20000 AFIX 0 C72 1 -0.055202 0.498703 0.263933 11.00000 0.02621 0.01645 = 0.03038 -0.00133 0.00834 0.00044 AFIX 137 H72A 2 -0.084131 0.482327 0.239783 11.00000 -1.50000 H72B 2 -0.007454 0.546008 0.261656 11.00000 -1.50000 H72C 2 -0.107574 0.518425 0.278867 11.00000 -1.50000 AFIX 0 C71 1 0.039199 0.444069 0.321603 11.00000 0.03076 0.02896 = 0.02676 -0.00520 0.00179 -0.00392 AFIX 137 H71A 2 -0.016086 0.455126 0.336568 11.00000 -1.50000 H71B 2 0.079537 0.496951 0.320568 11.00000 -1.50000 H71C 2 0.079765 0.396326 0.332265 11.00000 -1.50000 AFIX 0 C62 1 -0.168748 0.345546 0.291846 11.00000 0.01883 0.01841 = 0.02077 0.00132 0.00398 0.00282 AFIX 43 H62 2 -0.192916 0.402387 0.296352 11.00000 -1.20000 AFIX 0 C61 1 -0.233362 0.273626 0.294120 11.00000 0.01743 0.02403 = 0.01560 0.00224 0.00597 0.00185 C60 1 -0.195195 0.189990 0.287246 11.00000 0.02201 0.02025 = 0.02221 0.00223 0.00681 -0.00322 AFIX 43 H60 2 -0.237361 0.140819 0.288557 11.00000 -1.20000 AFIX 0 C59 1 -0.096418 0.176397 0.278458 11.00000 0.02276 0.01984 = 0.01783 -0.00023 0.00451 0.00122 C64 1 -0.058258 0.082094 0.273616 11.00000 0.02407 0.01614 = 0.04271 -0.00274 0.01743 -0.00160 AFIX 13 H64 2 0.006474 0.086289 0.262468 11.00000 -1.20000 AFIX 0 C65 1 -0.038514 0.038060 0.311315 11.00000 0.03991 0.02193 = 0.05869 0.00317 -0.01251 0.00578 AFIX 137 H65A 2 0.009699 0.072696 0.326264 11.00000 -1.50000 H65B 2 -0.012418 -0.020897 0.308169 11.00000 -1.50000 H65C 2 -0.100358 0.034582 0.323309 11.00000 -1.50000 AFIX 0 C66 1 -0.128534 0.026511 0.247716 11.00000 0.05623 0.02309 = 0.03130 -0.00407 0.01209 -0.00462 AFIX 137 H66A 2 -0.193625 0.023034 0.257426 11.00000 -1.50000 H66B 2 -0.101309 -0.032410 0.245713 11.00000 -1.50000 H66C 2 -0.135006 0.053842 0.223668 11.00000 -1.50000 AFIX 0 C67 1 -0.340122 0.286774 0.304947 11.00000 0.01928 0.02018 = 0.03244 0.00301 0.00780 0.00097 AFIX 13 H67 2 -0.358886 0.348784 0.299397 11.00000 -1.20000 AFIX 0 C69 1 -0.416522 0.227589 0.283480 11.00000 0.01790 0.04303 = 0.03071 -0.00157 0.00320 -0.00021 AFIX 137 H69A 2 -0.413311 0.237664 0.257400 11.00000 -1.50000 H69B 2 -0.482992 0.241464 0.290424 11.00000 -1.50000 H69C 2 -0.401568 0.166221 0.289045 11.00000 -1.50000 AFIX 0 C68 1 -0.346083 0.272850 0.346709 11.00000 0.02636 0.05117 = 0.02736 -0.01022 0.00984 -0.00398 AFIX 137 H68A 2 -0.325852 0.213086 0.353184 11.00000 -1.50000 H68B 2 -0.414078 0.282413 0.353011 11.00000 -1.50000 H68C 2 -0.302049 0.314337 0.360075 11.00000 -1.50000 AFIX 0 N1 4 0.107841 0.247220 0.080617 11.00000 0.01810 0.01803 = 0.01888 0.00356 0.00466 0.00519 C1 1 0.107205 0.327041 0.061572 11.00000 0.01476 0.01621 = 0.01508 0.00038 -0.00123 -0.00068 C2 1 0.038930 0.392874 0.071369 11.00000 0.01589 0.01761 = 0.01540 -0.00095 -0.00065 -0.00093 C3 1 0.037676 0.476445 0.055014 11.00000 0.02822 0.02018 = 0.02218 0.00097 0.00394 0.00456 AFIX 43 H3 2 -0.007671 0.519413 0.061941 11.00000 -1.20000 AFIX 0 C4 1 0.103781 0.496088 0.028390 11.00000 0.04236 0.01946 = 0.02967 0.00744 0.01105 0.00014 AFIX 43 H4 2 0.105532 0.553038 0.018304 11.00000 -1.20000 AFIX 0 C5 1 0.167064 0.430361 0.016955 11.00000 0.02784 0.02443 = 0.02341 0.00515 0.00674 -0.00088 AFIX 43 H5 2 0.209291 0.443394 -0.001667 11.00000 -1.20000 AFIX 0 C6 1 0.169908 0.345357 0.032292 11.00000 0.02079 0.01796 = 0.01528 0.00159 0.00243 -0.00015 C22 1 0.230606 0.273160 0.015388 11.00000 0.02013 0.02022 = 0.01929 0.00380 0.00771 0.00070 C23 1 0.336062 0.268390 0.021110 11.00000 0.02244 0.02319 = 0.01808 0.00465 0.00624 -0.00247 C24 1 0.387382 0.204091 0.001873 11.00000 0.01694 0.02942 = 0.02267 0.00322 0.00447 -0.00201 AFIX 43 H24 2 0.457265 0.201306 0.005580 11.00000 -1.20000 AFIX 0 C25 1 0.338579 0.144526 -0.022414 11.00000 0.02287 0.02450 = 0.02395 0.00040 0.00642 0.00195 C31 1 0.396936 0.077595 -0.044215 11.00000 0.01818 0.03245 = 0.03174 -0.00415 0.00609 0.00335 AFIX 13 H31 2 0.469013 0.086966 -0.037694 11.00000 -1.20000 AFIX 0 C32 1 0.377781 0.090855 -0.085706 11.00000 0.03468 0.04803 = 0.03226 -0.00145 0.01524 0.00878 AFIX 137 H32A 2 0.307311 0.082850 -0.092726 11.00000 -1.50000 H32B 2 0.416186 0.048104 -0.098481 11.00000 -1.50000 H32C 2 0.397723 0.150001 -0.092165 11.00000 -1.50000 AFIX 0 C33 1 0.371689 -0.017487 -0.034206 11.00000 0.04156 0.03160 = 0.03693 -0.00485 0.01250 0.01238 AFIX 137 H33A 2 0.383339 -0.025550 -0.007917 11.00000 -1.50000 H33B 2 0.413600 -0.057837 -0.046757 11.00000 -1.50000 H33C 2 0.302136 -0.029302 -0.041606 11.00000 -1.50000 AFIX 0 C26 1 0.233719 0.148907 -0.027274 11.00000 0.02101 0.02580 = 0.02598 -0.00572 0.00392 -0.00159 AFIX 43 H26 2 0.199288 0.108660 -0.043156 11.00000 -1.20000 AFIX 0 C27 1 0.179257 0.212319 -0.008846 11.00000 0.02070 0.02608 = 0.01775 0.00150 0.00562 0.00133 C34 1 0.065646 0.216662 -0.017873 11.00000 0.01918 0.03999 = 0.02866 -0.01496 0.00284 0.00594 AFIX 13 H34 2 0.038293 0.258642 -0.000465 11.00000 -1.20000 AFIX 0 C36 1 0.014685 0.127966 -0.013025 11.00000 0.02372 0.06059 = 0.10454 -0.01229 -0.00181 -0.01297 AFIX 137 H36A 2 0.036635 0.086322 -0.030882 11.00000 -1.50000 H36B 2 -0.057081 0.135335 -0.016624 11.00000 -1.50000 H36C 2 0.032091 0.105832 0.011516 11.00000 -1.50000 AFIX 0 C35 1 0.041144 0.252671 -0.056464 11.00000 0.03838 0.13118 = 0.06616 0.03280 -0.00099 0.03483 AFIX 137 H35A 2 0.071475 0.310338 -0.058576 11.00000 -1.50000 H35B 2 -0.030643 0.257716 -0.061129 11.00000 -1.50000 H35C 2 0.067020 0.212855 -0.074222 11.00000 -1.50000 AFIX 0 C28 1 0.396648 0.334191 0.045870 11.00000 0.02390 0.02943 = 0.02791 -0.00456 0.00384 -0.00430 AFIX 13 H28 2 0.350612 0.362904 0.062116 11.00000 -1.20000 AFIX 0 C30 1 0.481991 0.289526 0.070444 11.00000 0.02204 0.04681 = 0.02898 -0.00410 0.00405 -0.00563 AFIX 137 H30A 2 0.455011 0.240702 0.083708 11.00000 -1.50000 H30B 2 0.511511 0.332296 0.087764 11.00000 -1.50000 H30C 2 0.532601 0.267763 0.055165 11.00000 -1.50000 AFIX 0 C29 1 0.442149 0.406609 0.022466 11.00000 0.04295 0.03711 = 0.05554 0.00397 0.00402 -0.01661 AFIX 137 H29A 2 0.487204 0.379777 0.006184 11.00000 -1.50000 H29B 2 0.478640 0.448424 0.038457 11.00000 -1.50000 H29C 2 0.389150 0.437064 0.008074 11.00000 -1.50000 AFIX 0 C8 1 -0.113842 0.308477 0.089104 11.00000 0.01942 0.01642 = 0.01902 0.00213 -0.00034 0.00614 C9 1 -0.172108 0.273779 0.116270 11.00000 0.01494 0.01890 = 0.02180 -0.00026 0.00069 0.00193 AFIX 43 H9 2 -0.223004 0.233188 0.109443 11.00000 -1.20000 AFIX 0 C10 1 -0.155739 0.298585 0.153392 11.00000 0.01713 0.01956 = 0.02093 0.00094 0.00470 0.00562 C16 1 -0.225564 0.269996 0.182743 11.00000 0.02076 0.02931 = 0.02138 0.00290 0.00672 0.00335 AFIX 13 H16 2 -0.184037 0.260343 0.205932 11.00000 -1.20000 AFIX 0 C17 1 -0.297460 0.346681 0.188962 11.00000 0.02595 0.03692 = 0.03955 -0.00292 0.01491 0.00242 AFIX 137 H17A 2 -0.259349 0.399633 0.195196 11.00000 -1.50000 H17B 2 -0.338292 0.331903 0.208859 11.00000 -1.50000 H17C 2 -0.340043 0.356829 0.166748 11.00000 -1.50000 AFIX 0 C18 1 -0.283854 0.185173 0.173858 11.00000 0.04161 0.02997 = 0.04485 0.00224 0.02489 -0.00684 AFIX 137 H18A 2 -0.330906 0.194950 0.152809 11.00000 -1.50000 H18B 2 -0.319769 0.168180 0.194791 11.00000 -1.50000 H18C 2 -0.237898 0.138531 0.168334 11.00000 -1.50000 AFIX 0 C11 1 -0.078586 0.359575 0.162826 11.00000 0.01997 0.01878 = 0.01664 -0.00118 0.00281 0.00571 AFIX 43 H11 2 -0.068340 0.378195 0.187331 11.00000 -1.20000 AFIX 0 C12 1 -0.016219 0.393634 0.136760 11.00000 0.01385 0.01688 = 0.02110 -0.00149 0.00182 0.00431 C19 1 0.060182 0.465232 0.148035 11.00000 0.02271 0.02541 = 0.01506 -0.00113 0.00160 0.00234 AFIX 13 H19 2 0.111767 0.465031 0.130076 11.00000 -1.20000 AFIX 0 C20 1 0.007928 0.556427 0.146011 11.00000 0.03623 0.01910 = 0.03523 -0.00495 -0.00621 -0.00031 AFIX 137 H20A 2 -0.019674 0.567091 0.121126 11.00000 -1.50000 H20B 2 0.056075 0.602119 0.153141 11.00000 -1.50000 H20C 2 -0.045324 0.557151 0.162500 11.00000 -1.50000 AFIX 0 C21 1 0.113074 0.452744 0.186594 11.00000 0.02187 0.03084 = 0.02182 -0.00270 -0.00116 -0.00243 AFIX 137 H21A 2 0.066806 0.465795 0.204981 11.00000 -1.50000 H21B 2 0.169794 0.492339 0.189646 11.00000 -1.50000 H21C 2 0.135894 0.392241 0.189408 11.00000 -1.50000 AFIX 0 C13 1 -0.147436 0.294197 0.048199 11.00000 0.01954 0.02524 = 0.01909 -0.00107 0.00118 0.00064 AFIX 13 H13 2 -0.088453 0.300688 0.033746 11.00000 -1.20000 AFIX 0 C15 1 -0.196571 0.204608 0.038769 11.00000 0.05045 0.03041 = 0.02306 -0.00337 -0.00921 -0.00481 AFIX 137 H15A 2 -0.150484 0.157502 0.046137 11.00000 -1.50000 H15B 2 -0.213548 0.201227 0.012550 11.00000 -1.50000 H15C 2 -0.256677 0.198584 0.051671 11.00000 -1.50000 AFIX 0 C14 1 -0.222121 0.368975 0.037029 11.00000 0.02649 0.03364 = 0.02370 0.00618 -0.00326 -0.00166 AFIX 137 H14A 2 -0.279906 0.364229 0.051281 11.00000 -1.50000 H14B 2 -0.243048 0.363851 0.011144 11.00000 -1.50000 H14C 2 -0.190197 0.425692 0.041663 11.00000 -1.50000 AFIX 0 C7 1 -0.032246 0.365910 0.099324 11.00000 0.01741 0.01588 = 0.01444 0.00240 0.00181 0.00587 C1A 1 0.737867 0.557944 0.102151 11.00000 0.13693 AFIX 137 H1AA 2 0.767967 0.597575 0.085318 11.00000 -1.50000 H1AB 2 0.769169 0.500397 0.101277 11.00000 -1.50000 H1AC 2 0.747258 0.581353 0.126858 11.00000 -1.50000 AFIX 0 C1B 1 0.636737 0.550101 0.092151 11.00000 0.17184 AFIX 23 H1BA 2 0.605666 0.510551 0.109178 11.00000 -1.20000 H1BB 2 0.626654 0.525182 0.067417 11.00000 -1.20000 AFIX 0 C1C 1 0.591232 0.637448 0.093047 11.00000 0.10235 AFIX 23 H1CA 2 0.617547 0.674821 0.074144 11.00000 -1.20000 H1CB 2 0.608403 0.664908 0.116958 11.00000 -1.20000 AFIX 0 C1D 1 0.481061 0.631046 0.086600 11.00000 0.13852 AFIX 23 H1DA 2 0.468702 0.605479 0.062059 11.00000 -1.20000 H1DB 2 0.460500 0.586225 0.103819 11.00000 -1.20000 AFIX 0 C1E 1 0.409991 0.702254 0.088377 11.00000 0.15747 AFIX 23 H1EA 2 0.426123 0.743624 0.069091 11.00000 -1.20000 H1EB 2 0.428196 0.732221 0.111676 11.00000 -1.20000 AFIX 0 C1F 1 0.295577 0.696960 0.085712 11.00000 0.17043 AFIX 137 H1FA 2 0.270279 0.702410 0.060260 11.00000 -1.50000 H1FB 2 0.269094 0.744432 0.099886 11.00000 -1.50000 H1FC 2 0.275079 0.640694 0.095306 11.00000 -1.50000 AFIX 0 H1 2 0.148235 0.215497 0.073408 11.00000 0.02355 H2 2 -0.013877 0.231628 0.207820 11.00000 0.00812 HKLF 4 REM bsb in P2(1)/n REM R1 = 0.0344 for 13377 Fo > 4sig(Fo) and 0.0464 for all 15912 data REM 743 parameters refined using 21 restraints END WGHT 0.0338 15.8594 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.703, deepest hole -0.850, 1-sigma level 0.106 Q1 1 0.5389 0.6187 0.0895 11.00000 0.05 1.70 Q2 1 0.6414 0.6467 0.0948 11.00000 0.05 1.42 Q3 1 0.3393 0.6307 0.0881 11.00000 0.05 1.30 Q4 1 0.7019 0.5856 0.0883 11.00000 0.05 1.12 Q5 1 0.7378 0.5353 0.1121 11.00000 0.05 1.12 Q6 1 0.4459 0.6842 0.0929 11.00000 0.05 1.04 Q7 1 0.2814 0.6081 0.1033 11.00000 0.05 1.02 Q8 1 0.0260 0.2523 0.1376 11.00000 0.05 0.93 Q9 1 0.4445 0.6418 0.0865 11.00000 0.05 0.85 Q10 1 0.7953 0.5920 0.0920 11.00000 0.05 0.79 Q11 1 0.2812 0.7236 0.0827 11.00000 0.05 0.78 Q12 1 -0.0279 0.1947 0.1315 11.00000 0.05 0.77 Q13 1 0.2438 0.7251 0.0948 11.00000 0.05 0.75 Q14 1 0.7155 0.6557 0.0796 11.00000 0.05 0.70 Q15 1 0.0271 0.1488 0.1319 11.00000 0.05 0.69 ; _shelx_res_checksum 30117 _shelx_hkl_file ; -2 0 0 244.23 5.53 2 0 0 245.29 5.61 -2 0 0 238.53 5.55 3 0 0 0.22 0.31 -3 0 0 -0.41 0.29 3 0 0 0.16 0.38 -3 0 0 -0.07 0.29 4 0 0 10.12 0.72 -4 0 0 10.66 0.83 4 0 0 9.67 0.88 -4 0 0 9.77 0.76 5 0 0 -0.28 0.41 5 0 0 -0.59 0.35 -5 0 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0.39 1.22 11 8 0 0.34 1.36 11 8 0 -0.50 1.28 -11 8 0 0.95 1.35 -12 -8 0 24.44 2.58 12 -8 0 28.62 3.12 12 8 0 27.04 2.78 -12 8 0 28.74 3.00 13 -8 0 11.38 2.54 -13 -8 0 10.20 2.01 -13 8 0 7.29 2.03 13 8 0 7.93 2.08 14 -8 0 17.71 2.93 -14 -8 0 24.02 2.83 -14 8 0 16.91 2.59 15 -8 0 3.38 2.45 -15 -8 0 -1.68 1.54 -15 8 0 1.22 2.04 0 -9 0 0.14 0.51 0 -9 0 0.54 0.50 0 -9 0 0.00 0.64 0 9 0 0.10 0.53 1 -9 0 0.62 0.60 -1 -9 0 1.31 0.57 1 -9 0 0.79 0.57 -1 -9 0 1.15 0.75 1 -9 0 0.75 0.58 -1 -9 0 1.53 0.67 1 -9 0 -0.12 0.71 1 9 0 0.69 0.53 2 -9 0 94.73 3.24 -2 -9 0 97.14 3.25 2 -9 0 94.47 3.41 2 -9 0 96.23 3.37 2 -9 0 94.15 3.02 -2 -9 0 92.65 3.62 2 9 0 99.63 3.08 3 -9 0 0.52 0.66 -3 -9 0 1.14 0.48 -3 -9 0 0.46 0.67 3 -9 0 -0.26 0.70 3 -9 0 0.71 0.76 3 -9 0 0.99 0.58 -3 -9 0 0.96 0.88 3 9 0 1.53 0.61 -4 -9 0 200.84 5.82 4 -9 0 197.16 6.03 4 -9 0 204.22 5.86 4 -9 0 206.48 5.82 4 9 0 201.09 5.48 -4 9 0 202.58 5.95 -4 9 0 203.18 5.36 4 9 0 198.42 6.15 5 -9 0 9.96 1.23 -5 -9 0 11.07 1.29 5 -9 0 6.76 1.19 5 9 0 9.34 1.45 5 9 0 10.91 1.18 -5 9 0 10.85 1.03 -5 9 0 10.67 1.44 6 -9 0 110.06 3.77 -6 -9 0 113.20 4.08 6 -9 0 110.84 4.10 -6 9 0 108.43 4.21 6 9 0 115.05 4.46 6 9 0 115.61 3.80 -6 9 0 115.86 3.46 7 -9 0 12.47 1.68 -7 -9 0 11.74 1.60 7 9 0 9.74 1.58 -7 9 0 9.02 1.53 7 9 0 10.60 1.37 -8 -9 0 21.80 2.09 8 -9 0 21.44 2.17 -8 9 0 20.97 2.17 8 9 0 21.46 2.32 8 9 0 26.93 2.16 9 -9 0 12.60 1.92 -9 -9 0 11.53 1.66 9 9 0 12.84 2.07 9 9 0 16.33 1.87 -9 9 0 9.52 1.69 10 -9 0 1.92 1.48 -10 -9 0 1.99 1.22 -10 9 0 0.92 1.33 10 9 0 1.01 1.52 -11 -9 0 4.85 1.57 11 -9 0 2.68 1.65 -11 9 0 2.74 1.59 11 9 0 5.01 1.86 12 -9 0 -1.88 1.70 -12 -9 0 0.20 1.25 -12 9 0 -0.75 1.47 12 9 0 1.33 1.72 13 -9 0 0.71 1.94 -13 -9 0 0.49 1.50 -13 9 0 -1.04 1.59 13 9 0 -0.38 1.74 -14 -9 0 1.11 1.78 14 -9 0 5.14 2.46 -14 9 0 3.46 1.88 15 -9 0 0.93 2.37 -15 -9 0 -0.37 1.57 -15 9 0 -0.01 1.93 0 -10 0 39.07 1.91 0 -10 0 40.32 2.30 0 -10 0 40.33 1.96 0 10 0 43.34 1.98 1 -10 0 6.03 1.24 -1 -10 0 6.50 0.93 1 -10 0 6.43 1.01 -1 -10 0 5.75 1.16 -1 -10 0 4.84 0.94 1 -10 0 6.36 0.94 1 -10 0 5.53 0.97 1 10 0 6.80 0.96 -2 -10 0 62.99 2.99 2 -10 0 58.46 2.68 2 -10 0 65.14 2.88 2 -10 0 64.78 2.49 2 -10 0 66.69 2.68 -2 -10 0 68.19 2.68 -2 -10 0 59.29 2.54 2 10 0 66.43 2.47 -3 -10 0 26.28 1.80 3 -10 0 28.88 1.95 -3 -10 0 33.07 2.20 3 -10 0 27.21 1.60 3 -10 0 25.28 1.80 3 -10 0 28.02 1.95 3 10 0 26.98 1.60 4 -10 0 29.58 1.64 4 -10 0 33.81 2.07 4 -10 0 30.57 2.00 -4 -10 0 30.71 2.00 4 10 0 33.60 2.30 4 10 0 32.18 1.76 -4 10 0 33.86 2.12 5 -10 0 20.57 1.92 5 -10 0 21.91 1.89 -5 -10 0 21.51 1.92 -5 10 0 20.48 1.40 5 10 0 21.04 1.61 5 10 0 21.03 2.26 -5 10 0 22.17 2.03 6 -10 0 10.28 1.55 6 -10 0 8.55 1.33 -6 -10 0 9.32 1.50 6 10 0 7.01 1.14 6 10 0 7.64 1.72 -6 10 0 5.08 1.28 -7 -10 0 1.08 1.05 7 -10 0 2.84 1.29 -7 10 0 2.73 1.24 7 10 0 1.56 1.42 7 10 0 2.22 1.02 8 -10 0 16.10 2.04 -8 -10 0 13.37 1.71 -8 10 0 16.50 2.03 8 10 0 15.76 2.25 8 10 0 17.08 1.94 -9 -10 0 5.62 1.52 9 -10 0 2.93 1.50 9 10 0 3.54 1.71 -9 10 0 3.85 1.56 -10 -10 0 91.93 4.27 10 -10 0 94.01 4.49 10 10 0 95.64 4.48 -10 10 0 96.08 4.62 -11 -10 0 0.18 1.31 11 -10 0 1.10 1.59 -11 10 0 2.06 1.61 11 10 0 1.02 1.62 -12 -10 0 94.86 4.72 12 -10 0 99.90 5.08 -12 10 0 96.41 5.04 12 10 0 94.29 4.91 -13 -10 0 -1.48 1.40 13 -10 0 -1.82 1.83 13 10 0 -1.54 1.77 -13 10 0 -0.80 1.69 14 -10 0 14.45 2.86 -14 -10 0 13.93 2.48 -14 10 0 17.39 2.91 0 -11 0 1.00 0.65 0 -11 0 0.05 0.83 0 -11 0 -0.56 0.66 0 11 0 1.44 0.70 1 -11 0 0.71 0.88 -1 -11 0 1.58 0.81 1 -11 0 1.77 0.81 -1 -11 0 2.66 1.15 1 -11 0 2.81 0.90 -1 11 0 0.91 0.71 1 11 0 2.17 0.75 2 -11 0 2.57 1.09 -2 -11 0 2.52 0.92 2 -11 0 2.74 0.87 2 -11 0 2.43 0.95 2 -11 0 1.29 0.86 -2 -11 0 1.08 1.11 2 11 0 2.23 0.80 -3 -11 0 29.05 2.25 -3 -11 0 30.32 2.02 3 -11 0 27.16 1.92 3 -11 0 28.54 2.07 3 -11 0 28.13 1.75 3 -11 0 26.25 2.00 3 11 0 27.89 1.75 3 11 0 28.05 2.26 4 -11 0 62.36 2.97 -4 -11 0 59.48 2.89 4 -11 0 61.98 2.50 4 -11 0 63.00 2.96 4 11 0 60.39 3.21 -4 11 0 58.81 2.92 4 11 0 60.72 2.57 -5 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46.41 2.25 2 -12 0 42.42 2.37 2 -12 0 48.52 2.85 2 -12 0 46.72 2.54 2 12 0 45.62 2.27 3 -12 0 10.23 1.27 3 -12 0 6.51 1.38 -3 -12 0 8.26 1.69 -3 -12 0 7.55 1.37 3 -12 0 11.60 1.75 3 -12 0 7.49 1.34 3 12 0 9.73 1.25 3 12 0 8.58 1.75 -3 12 0 10.99 1.46 4 -12 0 2.04 0.90 4 -12 0 0.99 0.97 -4 -12 0 1.50 1.06 4 -12 0 2.42 1.07 4 12 0 0.28 0.80 4 12 0 1.21 1.31 -4 12 0 1.70 1.00 5 -12 0 30.36 2.27 5 -12 0 33.74 2.36 -5 -12 0 32.66 2.41 5 12 0 33.10 2.96 -5 12 0 34.97 2.45 5 12 0 28.01 2.85 6 -12 0 11.41 1.81 -6 -12 0 13.37 1.83 -6 12 0 12.61 1.83 6 12 0 14.44 2.11 -7 -12 0 34.47 2.70 7 -12 0 42.12 2.99 -7 12 0 37.43 2.91 7 12 0 41.59 3.13 -8 -12 0 15.91 2.23 8 -12 0 19.76 2.37 -8 12 0 18.06 2.26 8 12 0 17.41 2.64 9 -12 0 21.28 2.61 -9 -12 0 17.48 2.37 -9 12 0 23.26 2.80 9 12 0 18.00 2.71 -10 -12 0 2.51 1.58 10 -12 0 6.79 1.97 10 12 0 7.81 2.09 -10 12 0 5.58 1.94 11 -12 0 -0.89 1.75 -11 -12 0 0.24 1.47 11 12 0 1.96 2.00 -11 12 0 -1.27 1.47 -12 -12 0 -0.41 1.57 12 -12 0 0.15 1.92 -12 12 0 2.15 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3.07 10 11 3 24.97 2.92 -11 -11 -3 5.48 1.75 11 -11 3 5.20 1.94 11 11 3 5.24 2.15 -11 11 -3 9.75 2.20 -12 -11 -3 18.17 2.57 12 -11 3 16.73 2.79 12 11 3 21.41 2.94 -12 11 -3 19.02 2.83 13 -11 3 3.50 2.19 -13 -11 -3 3.42 1.88 13 11 3 0.81 2.24 -13 11 -3 4.90 2.13 13 -12 -3 -1.06 2.23 -13 -12 3 2.62 1.86 13 12 -3 -0.47 2.10 -13 12 3 5.10 2.30 12 -12 -3 -0.08 2.05 -12 -12 3 2.65 1.84 12 12 -3 0.01 2.09 -12 12 3 0.62 1.93 11 -12 -3 7.09 2.16 -11 -12 3 4.45 1.69 11 12 -3 5.36 2.19 -11 12 3 3.83 1.90 -10 -12 3 0.48 1.51 10 -12 -3 1.54 1.77 10 12 -3 0.04 1.76 -10 12 3 -0.49 1.58 -9 -12 3 55.51 3.52 9 -12 -3 49.79 3.48 -9 12 3 47.96 3.57 9 12 -3 54.43 3.66 -8 -12 3 1.31 1.28 8 -12 -3 0.02 1.32 -8 12 3 2.35 1.53 8 12 -3 1.28 1.64 -7 -12 3 73.64 3.68 7 -12 -3 67.51 3.52 7 12 -3 71.94 4.12 7 12 -3 76.45 3.43 -7 12 3 67.00 3.74 -6 -12 3 18.87 2.10 6 -12 -3 21.62 2.14 6 12 -3 17.07 1.77 6 12 -3 12.48 1.99 -6 12 3 15.80 2.04 -5 -12 3 7.14 1.45 5 -12 -3 8.81 1.69 5 -12 -3 8.12 1.43 5 -12 -3 7.70 1.57 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4 -4 4 36.10 1.65 -4 -4 -4 34.55 1.40 -4 -4 -4 32.66 1.51 4 -4 4 40.35 1.62 4 4 4 33.33 1.69 -4 4 -4 37.06 1.70 -4 4 -4 37.34 1.16 4 4 4 36.75 1.45 -5 -4 -4 67.00 2.34 5 -4 4 69.81 2.36 5 -4 4 63.20 2.43 -5 -4 -4 63.59 2.13 5 4 4 63.88 2.55 5 4 4 67.70 2.28 -5 4 -4 68.38 1.95 -5 4 -4 65.52 2.52 -6 -4 -4 8.34 0.89 6 -4 4 6.49 0.90 6 -4 4 7.64 1.03 -6 -4 -4 5.82 0.82 6 4 4 7.33 1.04 -6 4 -4 8.93 0.74 -6 4 -4 6.62 0.97 6 4 4 9.95 1.03 7 -4 4 5.84 1.04 7 -4 4 7.07 0.94 -7 -4 -4 7.83 0.94 -7 -4 -4 5.34 0.92 -7 4 -4 7.70 0.79 7 4 4 7.97 1.14 -7 4 -4 7.02 1.18 7 4 4 6.54 0.95 -8 -4 -4 30.81 1.70 -8 -4 -4 27.74 1.76 8 -4 4 27.13 1.67 8 -4 4 31.25 1.98 8 4 4 33.91 1.93 -8 4 -4 32.27 1.49 8 4 4 31.00 2.05 -8 4 -4 26.03 1.94 -9 -4 -4 3.21 0.93 -9 -4 -4 2.26 0.82 9 -4 4 0.75 0.96 9 -4 4 3.86 0.93 9 4 4 2.23 1.09 -9 4 -4 2.52 1.04 9 4 4 1.64 0.89 10 -4 4 0.25 1.11 -10 -4 -4 0.78 0.88 -10 -4 -4 1.04 0.86 10 4 4 0.90 0.99 10 4 4 2.16 1.13 -10 4 -4 1.67 1.05 -11 -4 -4 3.08 1.14 -11 -4 -4 5.40 1.22 11 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7 4 23.86 1.13 3 7 4 21.71 1.61 -4 -7 -4 35.11 1.49 -4 -7 -4 33.79 1.79 4 -7 4 35.51 1.80 4 -7 4 33.05 1.79 4 7 4 37.69 1.53 -4 7 -4 36.37 1.88 -4 7 -4 36.68 1.33 4 7 4 38.34 2.09 -5 -7 -4 16.91 1.48 -5 -7 -4 16.79 1.10 5 -7 4 20.06 1.74 5 -7 4 18.47 1.41 5 7 4 16.03 1.71 -5 7 -4 17.41 0.95 5 7 4 16.21 1.15 -5 7 -4 17.50 1.58 6 -7 4 139.42 4.55 -6 -7 -4 136.60 4.36 -6 -7 -4 137.01 3.89 6 -7 4 139.71 4.34 6 7 4 136.50 4.12 6 7 4 140.26 4.77 -6 7 -4 142.58 4.65 -7 -7 -4 42.62 1.83 -7 -7 -4 38.68 2.19 7 -7 4 34.38 1.98 7 -7 4 43.89 2.38 -7 7 -4 38.31 2.30 7 7 4 41.42 2.13 7 7 4 40.14 2.52 8 -7 4 67.97 3.21 -8 -7 -4 65.68 3.00 8 -7 4 73.20 2.90 8 7 4 67.83 3.39 -8 7 -4 73.59 3.42 8 7 4 67.82 2.90 -9 -7 -4 10.06 1.40 9 -7 4 7.49 1.42 9 7 4 7.59 1.35 9 7 4 6.90 1.44 -9 7 -4 9.45 1.68 10 -7 4 3.05 1.42 -10 -7 -4 1.65 0.99 10 7 4 4.95 1.62 -10 7 -4 3.19 1.39 -11 -7 -4 54.91 3.10 11 -7 4 53.25 3.40 -11 7 -4 51.73 3.41 11 7 4 51.11 3.20 -12 -7 -4 24.66 2.47 12 -7 4 28.35 2.99 -12 7 -4 21.88 2.65 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1.42 10 9 -4 2.19 1.33 9 -9 -4 11.01 1.80 -9 -9 4 11.21 1.66 9 9 -4 7.63 1.53 -9 9 4 14.43 2.06 9 9 -4 12.37 1.94 -8 -9 4 4.63 1.20 8 -9 -4 6.75 1.51 8 9 -4 7.80 1.36 8 9 -4 7.54 1.65 -8 9 4 7.59 1.59 7 -9 -4 0.66 0.96 -7 -9 4 -0.52 0.82 -7 9 4 0.45 1.02 7 9 -4 1.48 1.19 -7 9 4 0.14 0.64 7 9 -4 -0.80 0.79 -6 -9 4 131.95 4.47 6 -9 -4 125.33 4.70 6 -9 -4 126.07 4.38 6 9 -4 129.17 4.27 6 9 -4 132.93 4.70 -6 9 4 127.84 3.98 5 -9 -4 12.39 1.59 -5 -9 4 13.99 1.51 -5 -9 4 15.19 1.76 5 -9 -4 14.46 1.51 5 -9 -4 12.07 1.26 -5 9 4 13.43 1.25 5 9 -4 14.55 1.42 4 -9 -4 279.28 7.36 4 -9 -4 273.09 7.24 4 -9 -4 269.26 7.62 -4 -9 4 275.32 7.40 -4 -9 4 279.02 7.79 -4 9 4 273.07 7.07 4 9 -4 266.70 7.21 3 -9 -4 3.43 0.89 -3 -9 4 5.80 0.92 3 -9 -4 4.70 0.85 3 -9 -4 4.64 0.88 3 -9 -4 5.35 1.09 -3 -9 4 5.72 1.20 3 9 -4 4.44 0.87 2 -9 -4 55.41 2.24 2 -9 -4 59.01 2.54 -2 -9 4 55.93 2.35 2 -9 -4 59.61 2.57 -2 -9 4 56.91 2.62 2 -9 -4 55.29 2.27 2 9 -4 60.77 2.38 1 -9 -4 22.87 1.33 -1 -9 4 24.59 1.45 -1 -9 4 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2.37 2 -10 -4 49.42 2.44 2 10 -4 46.80 2.20 1 -10 -4 8.90 1.38 1 -10 -4 7.54 1.11 1 -10 -4 7.42 0.98 -1 -10 4 6.04 1.21 1 -10 -4 6.42 0.99 -1 -10 4 6.34 0.95 1 10 -4 6.13 1.03 0 -10 -4 26.40 1.69 0 -10 -4 24.79 1.67 0 -10 4 27.42 1.96 0 -10 4 27.66 1.61 0 -10 -4 26.42 2.00 0 10 -4 28.62 1.46 0 10 4 29.99 1.57 0 10 -4 26.49 1.65 -1 -10 -4 14.06 1.33 -1 -10 -4 16.04 1.47 1 -10 4 18.94 1.89 1 -10 4 19.66 1.34 1 10 4 15.99 1.80 -1 10 -4 15.78 1.25 1 10 4 17.33 1.23 -1 10 -4 15.53 1.44 2 -10 4 19.41 1.81 -2 -10 -4 22.72 1.45 -2 -10 -4 22.28 1.68 2 -10 4 24.11 1.45 2 -10 4 20.35 1.65 2 10 4 26.26 2.07 -2 10 -4 23.10 1.57 2 10 4 21.43 1.34 3 -10 4 50.36 2.61 3 -10 4 50.73 2.53 -3 -10 -4 52.03 2.14 -3 -10 -4 48.78 2.43 3 -10 4 51.17 2.04 -3 10 -4 50.68 2.42 3 10 4 53.60 2.11 3 10 4 49.59 2.77 4 -10 4 19.10 1.95 4 -10 4 21.88 1.92 -4 -10 -4 19.05 1.67 4 -10 4 19.89 1.81 -4 10 -4 19.59 1.76 4 10 4 20.26 1.36 4 10 4 17.46 1.97 5 -10 4 19.26 1.82 5 -10 4 18.17 1.88 -5 -10 -4 17.96 1.76 -5 10 -4 20.08 1.94 5 10 4 16.49 1.96 -6 -10 -4 4.67 1.15 6 -10 4 3.32 1.21 6 -10 4 2.69 1.02 6 10 4 3.02 1.29 -6 10 -4 2.13 1.07 7 -10 4 1.36 1.15 -7 -10 -4 0.92 1.04 7 -10 4 0.33 0.90 -7 10 -4 0.76 1.07 7 10 4 1.62 1.46 -8 -10 -4 43.13 2.80 8 -10 4 46.38 2.99 8 10 4 45.66 3.30 -8 10 -4 45.78 3.03 9 -10 4 10.78 1.94 -9 -10 -4 17.96 2.16 -9 10 -4 15.04 2.17 9 10 4 16.61 2.45 10 -10 4 107.46 4.87 -10 -10 -4 112.97 4.72 10 10 4 113.60 5.21 -10 10 -4 106.90 4.95 -11 -10 -4 -0.02 1.29 11 -10 4 1.88 1.73 -11 10 -4 0.96 1.54 11 10 4 2.19 1.68 -12 -10 -4 47.52 3.40 12 -10 4 34.84 3.39 -12 10 -4 46.28 3.98 12 10 4 47.24 3.63 13 -10 4 5.50 2.32 -13 -10 -4 5.16 1.76 -13 10 -4 1.82 1.89 13 10 4 7.63 2.39 -14 -10 -4 0.90 1.73 14 -10 4 0.40 2.21 -14 10 -4 0.58 1.82 14 10 4 -0.25 2.02 13 -11 -4 22.39 3.17 -13 -11 4 14.23 2.51 -13 11 4 15.10 2.79 13 11 -4 14.07 2.67 12 -11 -4 4.74 2.08 -12 -11 4 3.00 1.74 12 11 -4 1.78 1.94 -12 11 4 2.03 1.89 11 -11 -4 45.85 3.72 -11 -11 4 45.37 3.46 11 11 -4 45.50 3.62 -11 11 4 36.68 3.48 -10 -11 4 24.94 2.59 10 -11 -4 24.19 2.71 -10 11 4 26.75 2.96 10 11 -4 26.79 2.88 -9 -11 4 8.62 1.75 9 -11 -4 11.34 2.04 -9 11 4 13.30 2.22 9 11 -4 8.16 1.71 9 11 -4 9.15 1.92 -8 -11 4 79.17 3.79 8 -11 -4 75.37 3.75 8 11 -4 74.33 4.02 -8 11 4 77.60 3.94 8 11 -4 69.02 3.37 -7 -11 4 4.60 1.36 7 -11 -4 4.47 1.35 7 11 -4 3.29 1.54 -7 11 4 2.37 1.37 7 11 -4 4.92 1.28 -6 -11 4 67.63 3.29 6 -11 -4 66.39 3.52 6 -11 -4 63.21 3.20 6 11 -4 59.70 3.46 6 11 -4 66.01 2.92 -6 11 4 65.81 2.76 -5 -11 4 14.08 1.88 5 -11 -4 16.14 1.64 5 -11 -4 14.85 1.97 -5 -11 4 16.67 1.79 5 -11 -4 18.51 1.87 5 11 -4 14.96 1.92 -5 11 4 16.06 1.60 5 11 -4 14.32 1.55 4 -11 -4 6.82 1.40 -4 -11 4 4.92 1.12 -4 -11 4 3.99 1.23 4 -11 -4 6.43 1.25 4 -11 -4 5.68 1.21 4 11 -4 5.95 1.15 -4 11 4 4.08 0.96 -3 -11 4 57.42 2.67 3 -11 -4 58.78 2.82 3 -11 -4 53.93 2.62 3 -11 -4 58.85 2.56 -3 -11 4 56.81 3.08 3 -11 -4 58.15 2.91 3 11 -4 60.13 2.67 -2 -11 4 8.46 1.59 2 -11 -4 7.67 1.14 -2 -11 4 7.23 1.15 2 -11 -4 8.09 1.19 2 -11 -4 5.87 1.27 2 -11 -4 8.44 1.28 2 11 -4 5.04 1.07 1 -11 -4 8.90 1.14 1 -11 -4 12.86 1.66 1 -11 -4 10.16 1.28 -1 -11 4 8.83 1.20 1 -11 -4 10.63 1.42 -1 -11 4 9.10 1.50 0 -11 4 4.36 1.14 0 -11 -4 4.72 1.08 0 -11 -4 4.57 1.26 0 -11 -4 3.07 0.93 0 -11 4 3.47 0.88 0 11 4 4.70 0.99 0 11 -4 5.50 1.03 1 -11 4 2.74 1.09 1 -11 4 2.66 0.81 -1 -11 -4 2.97 0.90 -1 -11 -4 1.22 0.87 -1 11 -4 1.14 0.69 1 11 4 1.90 1.15 1 11 4 1.73 0.70 -1 11 -4 3.28 0.91 2 -11 4 16.02 1.81 -2 -11 -4 14.59 1.50 2 -11 4 13.28 1.27 -2 -11 -4 17.29 1.61 2 -11 4 16.04 1.72 -2 11 -4 18.05 1.61 2 11 4 15.24 1.81 2 11 4 15.37 1.30 3 -11 4 16.46 1.36 3 -11 4 15.42 1.77 -3 -11 -4 17.74 1.81 3 -11 4 16.82 1.76 3 11 4 17.95 2.14 3 11 4 16.01 1.69 -3 11 -4 16.35 1.61 4 -11 4 17.62 1.89 -4 -11 -4 18.57 1.82 4 -11 4 18.04 1.88 -4 11 -4 18.41 1.77 4 11 4 20.51 2.28 5 -11 4 18.36 1.94 -5 -11 -4 18.07 1.87 5 -11 4 24.37 2.21 5 11 4 16.04 2.07 -5 11 -4 20.36 2.00 6 -11 4 72.83 3.47 6 -11 4 72.70 3.30 -6 -11 -4 75.59 3.37 -6 11 -4 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4 39.56 2.97 8 -12 -4 39.01 2.92 8 12 -4 45.74 3.49 -8 12 4 39.17 3.35 8 12 -4 36.36 2.70 -7 -12 4 25.74 2.50 7 -12 -4 26.88 2.48 7 12 -4 29.12 2.79 -7 12 4 21.48 2.39 7 12 -4 28.43 2.36 6 -12 -4 11.60 1.76 6 -12 -4 11.37 2.05 -6 -12 4 12.25 1.81 6 12 -4 11.20 1.58 -6 12 4 11.95 1.95 6 12 -4 10.76 1.90 -5 -12 4 47.17 3.17 5 -12 -4 51.51 3.18 5 -12 -4 53.76 2.90 -5 -12 4 51.15 2.85 5 12 -4 46.12 2.56 -5 12 4 48.14 2.47 5 12 -4 49.82 3.21 -4 -12 4 8.64 1.44 4 -12 -4 7.12 1.24 -4 -12 4 6.21 1.65 4 -12 -4 9.31 1.46 4 -12 -4 9.02 1.46 4 -12 -4 8.21 1.58 4 12 -4 9.31 1.33 -4 12 4 8.71 1.28 3 -12 -4 7.36 1.26 -3 -12 4 4.69 1.40 3 -12 -4 5.68 1.39 -3 -12 4 5.43 1.21 3 -12 -4 6.10 1.37 3 -12 -4 4.82 1.14 3 12 -4 6.09 1.19 -2 -12 4 141.19 4.63 2 -12 -4 133.80 4.96 -2 -12 4 148.54 5.37 2 -12 -4 138.19 4.60 2 -12 -4 138.50 4.53 2 -12 -4 139.30 4.89 2 12 -4 148.76 4.69 1 -12 -4 0.28 0.87 1 -12 -4 -0.27 0.87 -1 -12 4 2.64 1.34 1 -12 -4 1.83 1.20 -1 -12 4 0.98 0.86 1 12 -4 0.21 0.78 -1 12 4 1.37 0.82 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11.09 2.27 10 -12 4 6.89 2.11 -10 -12 -4 10.11 1.96 10 12 4 9.54 2.37 -10 12 -4 9.09 2.05 11 -12 4 3.21 1.94 -11 -12 -4 1.81 1.66 11 12 4 1.86 2.13 -11 12 -4 1.15 1.70 12 -12 4 4.03 2.16 -12 -12 -4 7.34 2.04 -12 12 -4 0.53 1.84 12 12 4 8.31 2.55 13 -12 4 24.89 3.32 -13 -12 -4 31.89 3.38 -13 12 -4 27.07 3.55 13 12 4 28.82 3.63 -12 -13 4 -0.03 1.71 12 -13 -4 -1.66 1.94 -12 13 4 1.69 1.93 12 13 -4 -1.84 1.84 -11 -13 4 13.01 2.39 11 -13 -4 13.05 2.66 -11 13 4 10.71 2.41 11 13 -4 15.71 2.86 -10 -13 4 -0.41 1.51 10 -13 -4 3.73 1.95 10 13 -4 -0.17 1.65 -10 13 4 1.13 1.71 9 -13 -4 22.31 2.72 -9 -13 4 22.37 2.57 9 13 -4 24.73 3.09 -9 13 4 24.85 2.95 8 -13 -4 5.03 1.69 -8 -13 4 7.23 1.81 8 13 -4 5.52 1.90 -8 13 4 6.49 1.76 7 -13 -4 6.38 1.73 -7 -13 4 5.40 1.57 -7 13 4 8.73 1.85 7 13 -4 11.55 2.32 6 -13 -4 8.58 1.75 -6 -13 4 9.43 1.70 6 13 -4 7.91 1.77 6 13 -4 10.33 1.60 -6 13 4 8.41 1.79 -5 -13 4 -0.13 1.09 5 -13 -4 1.76 1.19 5 -13 -4 2.27 1.45 -5 13 4 2.11 0.98 5 13 -4 0.40 1.03 5 13 -4 1.22 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5 2.55 1.66 -12 10 5 4.13 1.87 12 10 -5 7.08 2.09 11 -10 -5 44.99 3.53 -11 -10 5 43.20 3.08 -11 10 5 44.55 3.49 11 10 -5 42.29 3.38 11 10 -5 45.73 3.37 -10 -10 5 -0.61 1.05 10 -10 -5 5.44 1.81 10 10 -5 1.78 1.42 10 10 -5 2.54 1.43 -10 10 5 1.88 1.63 -9 -10 5 1.85 1.23 9 -10 -5 0.03 1.34 9 10 -5 -0.99 1.09 -9 10 5 1.33 1.39 9 10 -5 1.18 1.37 8 -10 -5 4.75 1.40 -8 -10 5 6.43 1.48 -8 10 5 4.13 1.32 8 10 -5 3.21 1.24 8 10 -5 5.82 1.64 7 -10 -5 14.96 2.08 7 -10 -5 17.90 1.91 -7 -10 5 20.05 2.08 7 10 -5 23.23 2.42 -7 10 5 18.04 1.59 7 10 -5 19.40 1.90 6 -10 -5 0.85 1.27 -6 -10 5 0.91 0.92 6 -10 -5 0.86 1.02 -6 10 5 -0.06 0.65 6 10 -5 -1.08 1.08 6 10 -5 -0.73 0.79 -5 -10 5 207.49 6.43 5 -10 -5 187.56 5.87 -5 -10 5 196.89 5.97 5 -10 -5 195.38 6.30 5 -10 -5 190.61 5.65 5 10 -5 197.57 5.80 -5 10 5 206.22 5.70 4 -10 -5 32.62 2.30 -4 -10 5 36.74 2.13 -4 -10 5 32.92 2.39 4 -10 -5 35.24 2.05 4 -10 -5 33.38 1.99 -4 10 5 30.79 1.80 4 10 -5 32.11 1.99 3 -10 -5 131.17 4.17 3 -10 -5 133.12 4.33 3 -10 -5 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144.20 4.34 6 -4 9 0.09 0.61 6 -4 9 0.05 0.64 -6 -4 -9 0.00 0.49 -6 -4 -9 0.07 0.57 -6 4 -9 -0.06 0.60 6 4 9 -0.35 0.78 6 4 9 0.53 0.46 -7 -4 -9 35.79 1.86 -7 -4 -9 35.04 1.81 7 -4 9 36.01 2.01 7 -4 9 32.71 1.94 7 4 9 33.82 2.12 -7 4 -9 31.28 1.99 7 4 9 32.72 1.66 8 -4 9 118.67 4.17 8 -4 9 124.59 4.23 -8 -4 -9 123.03 3.91 -8 -4 -9 124.73 4.06 8 4 9 115.90 3.80 8 4 9 129.63 4.59 -8 4 -9 119.83 4.34 -9 -4 -9 1.79 0.85 9 -4 9 3.93 1.18 9 -4 9 2.37 1.01 -9 -4 -9 1.91 0.93 -9 4 -9 0.55 0.82 9 4 9 2.47 1.18 9 4 9 1.01 0.85 10 -4 9 118.58 4.49 -10 -4 -9 115.11 4.06 -10 -4 -9 120.08 4.29 10 -4 9 120.14 4.36 10 4 9 115.62 4.68 -10 4 -9 119.96 4.68 10 4 9 116.46 4.15 11 -4 9 11.12 1.83 -11 -4 -9 11.37 1.51 -11 -4 -9 8.81 1.52 11 4 9 9.59 1.82 -11 4 -9 9.17 1.65 -12 -4 -9 31.65 2.47 -12 -4 -9 31.23 2.26 12 -4 9 39.68 3.17 -12 4 -9 38.89 3.03 12 4 9 36.78 2.95 13 -4 9 8.65 2.07 -13 -4 -9 12.66 1.93 13 4 9 9.45 2.10 -13 4 -9 6.54 1.86 14 -4 9 8.94 2.19 -14 4 -9 8.67 2.15 15 -4 9 0.15 1.89 -15 4 -9 2.34 1.84 16 -4 9 3.00 2.27 -16 4 -9 0.65 2.00 16 -5 -9 40.14 4.20 -16 -5 9 45.05 4.04 -16 5 9 41.64 3.87 16 5 -9 39.37 3.78 -15 -5 9 8.41 2.12 15 -5 -9 7.78 2.50 -15 5 9 9.12 2.23 15 5 -9 6.65 2.21 14 -5 -9 51.00 4.07 -14 -5 9 43.37 3.35 14 5 -9 40.62 3.54 -14 5 9 51.71 3.64 -13 -5 9 14.30 2.13 13 -5 -9 13.89 2.45 -13 5 9 13.45 2.27 13 5 -9 16.49 2.45 -12 -5 9 5.53 1.53 12 -5 -9 7.26 1.91 12 5 -9 6.41 1.87 -12 5 9 3.60 1.48 -12 5 9 9.04 1.56 -11 -5 9 0.47 1.16 11 -5 -9 -1.45 1.20 -11 5 9 -1.11 1.07 11 5 -9 0.98 1.29 -11 5 9 -0.14 0.92 10 -5 -9 1.88 1.39 -10 -5 9 1.60 1.11 -10 5 9 2.15 1.13 10 5 -9 2.51 1.27 -10 5 9 1.10 0.92 10 5 -9 0.84 0.97 -9 -5 9 22.64 2.09 9 -5 -9 22.46 2.24 9 -5 -9 21.16 2.12 -9 5 9 26.64 2.36 9 5 -9 30.10 2.53 -9 5 9 22.06 1.91 9 5 -9 22.41 1.84 8 -5 -9 54.63 2.89 8 -5 -9 55.42 2.84 -8 -5 9 53.88 2.73 8 5 -9 55.61 2.51 -8 5 9 51.99 2.46 8 5 -9 52.35 2.77 -7 -5 9 32.13 2.04 7 -5 -9 31.44 2.13 7 -5 -9 33.61 2.10 -7 5 9 36.42 1.89 7 5 -9 32.36 1.84 7 5 -9 35.71 2.11 6 -5 -9 43.68 2.20 -6 -5 9 47.97 2.11 6 -5 -9 43.73 2.33 -6 -5 9 45.83 2.24 -6 5 9 44.69 2.04 6 5 -9 44.65 2.25 -5 -5 9 0.38 0.56 5 -5 -9 -0.20 0.70 -5 -5 9 -0.01 0.59 5 -5 -9 1.04 0.66 5 5 -9 0.02 0.57 -5 5 9 0.09 0.52 -5 5 9 0.55 0.27 -4 -5 9 46.11 2.05 4 -5 -9 47.87 1.99 4 -5 -9 49.01 2.20 -4 -5 9 49.26 2.03 4 5 -9 47.78 2.07 -4 5 9 49.26 1.51 -4 5 9 46.95 1.95 3 -5 -9 73.46 2.66 -3 -5 9 69.01 2.49 3 -5 -9 70.55 2.34 -3 -5 9 69.23 2.46 -3 5 9 69.10 2.08 -3 5 9 71.09 2.42 3 5 -9 73.20 2.53 2 -5 -9 171.09 4.83 -2 -5 9 181.27 4.70 -2 -5 9 171.45 4.85 2 -5 -9 179.80 4.49 -2 5 9 178.55 4.51 2 5 -9 173.97 4.77 -2 5 9 179.92 4.75 -1 -5 9 30.44 1.53 1 -5 -9 33.14 1.57 1 -5 -9 31.98 1.19 1 -5 -9 30.39 1.42 -1 -5 9 34.28 1.37 1 5 -9 30.92 1.50 1 5 -9 32.03 1.05 -1 5 9 34.25 1.43 0 -5 -9 62.85 2.22 0 -5 9 66.78 2.38 0 -5 -9 61.86 1.71 0 -5 9 65.82 1.93 0 -5 -9 60.97 2.18 0 5 -9 65.67 1.90 0 5 9 63.25 2.26 0 5 -9 61.92 2.21 -1 -5 -9 49.03 1.87 -1 -5 -9 48.75 1.86 1 -5 9 48.03 1.46 1 -5 9 45.62 1.95 -1 5 -9 44.56 1.82 1 5 9 48.54 1.97 -1 5 -9 46.93 1.66 -2 -5 -9 3.26 0.61 2 -5 9 4.79 0.80 2 -5 9 2.10 0.64 2 -5 9 3.56 0.35 -2 -5 -9 3.49 0.64 2 5 9 3.30 0.74 -2 5 -9 3.08 0.58 3 -5 9 78.97 2.83 3 -5 9 79.50 2.72 -3 -5 -9 79.84 2.62 -3 -5 -9 77.81 2.56 3 5 9 78.10 2.93 -3 5 -9 77.26 2.62 4 -5 9 229.20 5.97 4 -5 9 216.89 5.96 -4 -5 -9 228.55 5.74 -4 -5 -9 218.46 5.77 4 5 9 224.81 6.22 -4 5 -9 210.36 5.84 4 5 9 209.73 5.19 -5 -5 -9 8.49 0.98 5 -5 9 12.50 1.35 -5 -5 -9 9.76 1.06 5 -5 9 7.47 1.05 -5 5 -9 8.06 1.08 5 5 9 8.88 1.24 5 5 9 10.56 0.81 -6 -5 -9 139.82 4.13 6 -5 9 136.54 4.34 -6 -5 -9 135.43 4.08 6 -5 9 142.25 4.42 6 5 9 132.73 3.76 -6 5 -9 135.51 4.38 6 5 9 132.26 4.55 7 -5 9 0.04 0.75 7 -5 9 0.29 0.75 -7 -5 -9 0.34 0.63 -7 -5 -9 0.43 0.66 7 5 9 0.49 0.58 -7 5 -9 0.97 0.80 7 5 9 -0.86 0.73 8 -5 9 153.29 4.96 8 -5 9 154.00 4.97 -8 -5 -9 153.34 4.68 -8 -5 -9 153.55 4.69 8 5 9 144.95 5.13 8 5 9 146.70 4.46 -8 5 -9 150.62 5.06 -9 -5 -9 62.82 2.81 -9 -5 -9 58.87 2.73 9 -5 9 66.86 2.99 9 -5 9 64.31 3.12 -9 5 -9 60.48 3.05 9 5 9 56.63 3.11 -10 -5 -9 2.15 1.08 10 -5 9 0.85 0.98 10 -5 9 2.05 1.26 -10 -5 -9 2.49 1.01 10 5 9 3.07 1.30 -10 5 -9 2.59 1.24 11 -5 9 6.93 1.65 -11 -5 -9 7.17 1.33 -11 -5 -9 11.08 1.57 -11 5 -9 9.26 1.82 11 5 9 11.49 1.95 -12 -5 -9 3.30 1.20 -12 -5 -9 2.23 1.79 12 -5 9 2.29 1.59 12 5 9 -0.76 1.35 -12 5 -9 0.66 1.36 -13 -5 -9 1.10 1.19 13 -5 9 2.71 1.78 -13 5 -9 -0.26 1.41 13 5 9 -1.49 1.56 14 -5 9 27.45 3.13 14 5 9 20.91 2.72 -14 5 -9 27.01 3.11 15 -5 9 8.46 2.43 -15 5 -9 10.99 2.43 -16 -6 9 4.07 2.00 16 -6 -9 0.62 2.51 -16 6 9 3.39 1.94 16 6 -9 3.39 2.34 15 -6 -9 7.14 2.63 -15 -6 9 6.62 2.04 15 6 -9 5.73 2.23 -15 6 9 5.84 2.02 14 -6 -9 0.01 2.03 -14 -6 9 1.71 1.62 -14 6 9 1.55 1.54 14 6 -9 2.17 1.81 -13 -6 9 0.94 1.39 13 -6 -9 0.08 1.81 -13 6 9 2.29 1.58 13 6 -9 0.28 1.63 12 -6 -9 32.19 3.08 -12 -6 9 32.55 3.01 12 6 -9 32.40 2.99 -12 6 9 41.19 3.35 -12 6 9 27.49 2.73 -11 -6 9 0.57 1.20 11 -6 -9 0.61 1.47 -11 6 9 0.21 1.01 11 6 -9 0.90 1.29 -11 6 9 -0.55 1.07 -10 -6 9 63.33 3.31 10 -6 -9 55.38 3.33 10 6 -9 59.35 2.90 10 6 -9 54.11 3.24 -10 6 9 54.36 3.19 -10 6 9 61.45 2.94 9 -6 -9 1.08 1.06 -9 -6 9 1.31 0.95 9 -6 -9 0.81 1.30 -9 6 9 -0.06 0.75 9 6 -9 1.08 0.95 9 6 -9 1.09 1.12 8 -6 -9 103.57 4.18 -8 -6 9 95.29 3.80 8 -6 -9 96.62 3.94 8 6 -9 104.83 4.00 -8 6 9 102.19 3.62 8 6 -9 98.62 3.73 -7 -6 9 26.31 1.92 7 -6 -9 24.51 1.94 7 -6 -9 23.04 1.84 -7 -6 9 28.26 1.75 7 6 -9 23.90 1.75 -7 6 9 23.26 1.61 7 6 -9 25.82 1.91 6 -6 -9 13.19 1.56 -6 -6 9 17.18 1.64 6 -6 -9 15.86 1.53 -6 -6 9 16.81 1.51 -6 6 9 16.49 1.38 6 6 -9 14.66 1.47 -5 -6 9 39.69 2.04 5 -6 -9 42.46 2.27 5 -6 -9 40.34 1.96 -5 -6 9 43.03 2.08 -5 6 9 41.70 1.43 5 6 -9 43.57 2.09 -5 6 9 45.30 2.00 4 -6 -9 93.64 3.33 -4 -6 9 93.66 3.22 4 -6 -9 93.30 3.05 -4 -6 9 90.94 3.15 -4 6 9 94.09 3.04 -4 6 9 96.94 2.66 4 6 -9 89.80 3.14 3 -6 -9 75.81 2.53 -3 -6 9 77.65 2.83 -3 -6 9 74.39 2.64 3 -6 -9 84.26 3.19 -3 6 9 76.16 2.38 3 6 -9 75.31 2.72 -3 6 9 76.43 2.66 -2 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29.52 1.82 -5 -6 -9 24.37 1.46 -5 -6 -9 25.28 1.60 5 -6 9 30.96 1.85 5 6 9 27.58 1.89 5 6 9 26.85 1.26 -5 6 -9 27.43 1.71 6 -6 9 2.38 0.91 -6 -6 -9 1.57 0.66 6 -6 9 -0.10 0.69 -6 -6 -9 1.09 0.63 -6 6 -9 0.60 0.73 6 6 9 1.26 0.53 6 6 9 0.54 0.83 7 -6 9 33.46 2.15 -7 -6 -9 30.18 1.90 -7 -6 -9 34.74 1.85 7 -6 9 35.62 2.15 -7 6 -9 31.74 2.06 7 6 9 35.67 2.46 8 -6 9 1.55 1.06 8 -6 9 0.85 0.88 -8 -6 -9 0.40 0.75 -8 -6 -9 1.17 0.79 8 6 9 1.22 1.17 -8 6 -9 -0.10 0.86 -9 -6 -9 1.14 0.86 9 -6 9 -0.83 1.01 -9 -6 -9 -0.85 0.79 9 -6 9 0.45 0.88 9 6 9 -0.68 1.15 -9 6 -9 -0.08 0.96 10 -6 9 7.21 1.52 10 -6 9 6.00 1.32 -10 -6 -9 4.16 1.21 -10 -6 -9 4.49 1.14 10 6 9 2.93 1.38 -10 6 -9 2.68 1.29 11 -6 9 4.15 1.60 -11 -6 -9 2.17 1.14 11 6 9 4.29 1.66 -11 6 -9 3.72 1.49 -12 -6 -9 59.54 3.19 12 -6 9 63.52 3.77 -12 6 -9 57.49 3.72 12 6 9 59.78 3.81 -13 -6 -9 -0.03 1.25 13 -6 9 1.08 1.73 -13 6 -9 3.27 1.75 13 6 9 1.28 1.62 14 -6 9 68.67 4.40 14 6 9 70.59 4.50 -14 6 -9 69.29 4.47 15 -6 9 10.27 2.62 -15 6 -9 12.95 2.78 15 -7 -9 0.97 2.25 -15 -7 9 2.38 1.90 -15 7 9 -0.99 1.58 15 7 -9 -0.04 1.98 -14 -7 9 5.18 1.92 14 -7 -9 10.35 2.68 -14 7 9 14.91 2.61 14 7 -9 11.32 2.29 13 -7 -9 3.09 2.01 -13 -7 9 0.55 1.48 13 7 -9 0.07 1.70 -13 7 9 0.44 1.48 -12 -7 9 8.47 1.96 12 -7 -9 5.61 1.99 12 7 -9 8.71 2.11 -12 7 9 9.51 1.93 -11 -7 9 41.86 2.90 11 -7 -9 40.43 3.25 11 7 -9 42.40 2.82 -11 7 9 45.59 2.74 -11 7 9 50.07 3.24 11 7 -9 50.16 3.25 -10 -7 9 5.72 1.52 10 -7 -9 6.25 1.72 10 7 -9 5.70 1.48 -10 7 9 5.12 1.51 -10 7 9 6.65 1.39 10 7 -9 4.95 1.49 -9 -7 9 114.26 4.48 9 -7 -9 116.31 4.64 9 -7 -9 106.57 4.54 9 7 -9 121.22 4.60 9 7 -9 116.19 4.34 -9 7 9 111.74 4.06 8 -7 -9 60.43 3.07 -8 -7 9 52.32 2.84 8 -7 -9 59.39 3.28 8 7 -9 58.49 2.95 8 7 -9 55.06 2.78 -8 7 9 52.53 2.51 -7 -7 9 87.16 3.48 7 -7 -9 83.48 3.40 7 -7 -9 87.88 3.69 7 7 -9 79.13 3.41 -7 7 9 86.39 3.20 -6 -7 9 56.70 2.63 -6 -7 9 54.43 2.55 6 -7 -9 56.42 2.61 6 -7 -9 56.41 2.87 -6 7 9 57.43 2.40 6 7 -9 56.59 2.62 5 -7 -9 17.52 1.40 -5 -7 9 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13 -9 93.13 3.86 -1 -13 9 1.80 0.99 -1 -13 9 4.75 1.56 1 -13 -9 3.75 1.28 1 -13 -9 4.10 1.28 -1 13 9 2.32 1.22 1 13 -9 4.09 1.25 0 -13 -9 41.85 2.75 0 -13 9 35.40 3.07 0 -13 9 30.15 2.06 0 -13 -9 36.76 2.48 0 13 9 37.87 3.06 0 13 -9 35.15 2.42 -1 -13 -9 6.55 1.46 1 -13 9 8.21 1.81 1 13 9 6.85 1.61 -1 13 -9 6.16 1.44 -2 -13 -9 2.00 1.10 2 -13 9 0.65 1.34 2 13 9 0.38 1.26 -2 13 -9 1.14 1.13 -3 -13 -9 8.88 1.64 3 -13 9 12.58 1.95 -3 13 -9 9.66 1.64 3 13 9 4.52 1.63 -4 -13 -9 90.09 3.91 4 -13 9 91.99 4.21 4 -13 9 95.76 4.44 4 13 9 91.05 4.51 -5 -13 -9 0.11 1.19 5 -13 9 0.07 1.36 5 -13 9 1.75 1.39 -5 13 -9 0.20 1.03 5 13 9 3.08 1.77 6 -13 9 151.21 5.77 -6 -13 -9 153.62 5.63 6 -13 9 148.14 5.80 6 13 9 162.51 6.33 -6 13 -9 144.80 5.48 7 -13 9 -1.18 1.30 -7 -13 -9 2.05 1.49 7 -13 9 4.13 1.67 -7 13 -9 2.95 1.47 7 13 9 5.15 2.14 -8 -13 -9 59.29 3.65 8 -13 9 60.58 3.86 -8 13 -9 56.57 3.65 8 13 9 56.48 4.35 9 -13 9 4.39 1.83 -9 -13 -9 0.60 1.46 9 13 9 3.36 2.02 -9 13 -9 3.85 1.78 -10 -13 -9 1.47 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1.06 -8 -3 14 1.84 0.78 8 3 -14 2.36 0.74 8 3 -14 1.90 1.09 -8 3 14 1.90 0.97 -7 -3 14 129.46 4.52 -7 -3 14 129.55 3.84 7 -3 -14 128.67 4.54 7 -3 -14 139.58 4.48 -7 3 14 132.86 4.40 7 3 -14 132.83 3.77 7 3 -14 130.26 4.58 -6 -3 14 75.47 3.04 6 -3 -14 67.50 2.76 6 -3 -14 70.08 2.93 -6 -3 14 67.45 2.36 -6 3 14 62.19 2.70 6 3 -14 64.44 2.85 6 3 -14 69.29 2.23 5 -3 -14 73.29 2.83 5 -3 -14 66.60 2.71 -5 -3 14 70.28 2.37 -5 -3 14 72.14 2.82 -5 3 14 72.82 2.72 5 3 -14 57.32 2.13 5 3 -14 67.80 2.74 -4 -3 14 -0.05 0.52 4 -3 -14 1.12 0.62 -4 -3 14 1.58 0.54 4 -3 -14 0.67 0.61 -4 3 14 0.74 0.58 4 3 -14 1.66 0.43 4 3 -14 1.44 0.63 -4 3 14 1.53 0.31 -3 -3 14 21.70 1.24 3 -3 -14 22.45 1.41 3 -3 -14 22.28 1.33 -3 -3 14 23.08 1.45 3 3 -14 23.30 1.02 -3 3 14 20.84 1.30 3 3 -14 21.64 1.33 -3 3 14 23.84 1.00 2 -3 -14 76.86 2.63 -2 -3 14 75.25 2.59 -2 -3 14 76.60 2.53 2 -3 -14 75.83 2.42 -2 3 14 71.38 2.52 2 3 -14 75.71 2.19 2 3 -14 70.69 2.54 -2 3 14 78.83 2.29 -1 -3 14 116.25 3.35 1 -3 -14 120.46 3.50 1 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1.10 -6 -4 14 4.66 0.79 6 -4 -14 4.86 1.02 6 -4 -14 4.07 1.04 -6 4 14 4.72 0.98 6 4 -14 5.80 0.67 6 4 -14 3.08 0.95 -5 -4 14 98.21 3.13 5 -4 -14 86.37 3.26 5 -4 -14 99.79 3.43 -5 -4 14 98.93 3.53 -5 4 14 93.20 3.34 5 4 -14 99.26 3.48 5 4 -14 100.68 2.67 4 -4 -14 31.07 1.72 -4 -4 14 29.70 1.73 -4 -4 14 30.38 1.55 4 -4 -14 29.10 1.65 4 4 -14 33.22 1.18 -4 4 14 29.87 1.67 -4 4 14 30.53 1.10 4 4 -14 29.86 1.70 3 -4 -14 122.94 3.86 -3 -4 14 128.96 3.77 3 -4 -14 123.27 3.66 -3 -4 14 124.92 3.85 3 4 -14 126.95 3.19 -3 4 14 130.05 3.31 -3 4 14 121.68 3.77 3 4 -14 121.87 3.83 -2 -4 14 0.27 0.50 2 -4 -14 -0.63 0.45 2 -4 -14 0.12 0.40 -2 -4 14 0.41 0.48 2 4 -14 0.08 0.31 -2 4 14 0.06 0.52 -2 4 14 0.40 0.39 2 4 -14 0.07 0.48 -1 -4 14 89.89 2.81 1 -4 -14 93.31 2.53 -1 -4 14 92.32 3.07 1 -4 -14 86.35 2.97 -1 4 14 92.06 3.03 1 4 -14 94.84 2.59 1 4 -14 92.44 2.98 -1 4 14 95.93 2.83 0 -4 14 0.96 0.65 0 -4 -14 1.79 0.60 0 -4 -14 1.04 0.49 0 -4 -14 2.41 0.37 0 -4 14 0.23 0.39 0 4 14 1.99 0.64 0 4 -14 0.91 0.42 0 4 -14 1.42 0.56 -1 -4 -14 48.96 2.05 1 -4 14 50.16 2.14 -1 -4 -14 49.09 1.95 1 -4 14 50.30 1.56 -1 4 -14 47.16 1.80 1 4 14 51.71 2.13 -1 4 -14 49.31 1.99 2 -4 14 3.32 0.77 -2 -4 -14 2.60 0.62 2 -4 14 4.51 0.40 -2 -4 -14 5.26 0.85 -2 4 -14 3.75 0.74 2 4 14 4.41 0.85 -2 4 -14 4.18 0.71 3 -4 14 18.13 1.28 -3 -4 -14 17.79 1.19 3 -4 14 20.74 1.55 -3 -4 -14 19.03 1.35 3 4 14 20.02 1.48 -3 4 -14 20.06 1.31 4 -4 14 4.36 0.83 -4 -4 -14 4.84 0.88 -4 -4 -14 5.65 0.81 4 -4 14 4.75 0.98 4 4 14 4.68 0.97 -4 4 -14 5.43 0.89 4 4 14 5.16 0.53 -5 -4 -14 25.81 1.62 5 -4 14 25.75 1.65 -5 -4 -14 24.10 1.46 5 -4 14 24.43 1.70 5 4 14 24.27 1.80 -5 4 -14 24.83 1.65 -6 -4 -14 9.76 1.09 6 -4 14 9.48 1.41 -6 -4 -14 8.38 1.13 6 -4 14 9.81 1.22 6 4 14 9.37 1.50 -6 4 -14 9.10 1.20 7 -4 14 189.66 5.95 -7 -4 -14 195.35 5.38 7 -4 14 190.49 5.67 -7 -4 -14 188.37 5.66 -7 4 -14 193.96 5.88 7 4 14 191.26 6.14 -8 -4 -14 16.66 1.72 -8 -4 -14 16.13 1.49 8 -4 14 15.50 1.85 8 -4 14 13.42 1.59 8 4 14 16.28 2.02 -8 4 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5 -14 134.69 3.95 3 5 14 131.96 4.32 4 -5 14 11.76 1.42 -4 -5 -14 11.32 1.12 4 -5 14 12.46 1.32 -4 -5 -14 13.21 1.26 4 5 14 11.51 1.38 -4 5 -14 10.35 1.12 5 -5 14 177.67 5.41 5 -5 14 178.09 5.16 -5 -5 -14 174.35 5.06 -5 -5 -14 170.04 4.91 5 5 14 167.67 5.51 -5 5 -14 166.74 5.08 -6 -5 -14 2.55 0.76 6 -5 14 1.98 0.87 -6 -5 -14 3.05 0.87 6 -5 14 3.93 1.05 -6 5 -14 2.98 0.91 6 5 14 0.41 0.99 -7 -5 -14 45.32 2.17 -7 -5 -14 43.76 2.34 7 -5 14 46.95 2.43 7 -5 14 45.99 2.54 -7 5 -14 44.12 2.49 7 5 14 40.86 2.61 8 -5 14 12.54 1.65 -8 -5 -14 14.44 1.49 -8 -5 -14 13.81 1.61 8 -5 14 11.96 1.57 8 5 14 17.10 2.08 -8 5 -14 14.35 1.66 9 -5 14 8.03 1.48 -9 -5 -14 12.90 1.65 -9 -5 -14 10.44 1.37 9 -5 14 11.99 1.73 9 5 14 13.09 1.90 -9 5 -14 11.54 1.79 -10 -5 -14 50.19 2.56 -10 -5 -14 48.90 2.88 10 -5 14 50.20 3.05 10 -5 14 46.37 2.90 -10 5 -14 48.82 3.08 10 5 14 44.97 3.12 -11 -5 -14 75.81 3.37 11 -5 14 78.53 3.88 -11 -5 -14 76.45 3.71 11 -5 14 75.90 3.82 11 5 14 75.10 4.06 -11 5 -14 78.01 4.06 12 -5 14 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-8 -6 14 60.20 3.11 8 -6 -14 64.60 3.36 -8 6 14 70.40 3.06 8 6 -14 71.62 3.40 -7 -6 14 0.81 0.92 7 -6 -14 1.36 0.94 -7 -6 14 -0.17 0.66 7 -6 -14 0.37 1.03 -7 6 14 1.28 0.79 7 6 -14 0.75 0.93 6 -6 -14 4.15 1.16 -6 -6 14 4.80 0.99 6 -6 -14 4.37 1.04 -6 -6 14 2.70 0.83 -6 6 14 3.43 0.86 6 6 -14 3.28 0.94 -5 -6 14 93.30 3.42 5 -6 -14 92.10 3.26 5 -6 -14 92.69 3.50 -5 -6 14 90.42 3.29 5 6 -14 89.91 3.42 -5 6 14 92.27 3.32 4 -6 -14 -0.08 0.77 -4 -6 14 0.74 0.62 -4 -6 14 0.51 0.61 4 -6 -14 1.16 0.60 -4 6 14 0.37 0.65 -4 6 14 -0.05 0.38 4 6 -14 0.22 0.66 -3 -6 14 247.56 6.69 -3 -6 14 257.26 6.89 3 -6 -14 257.72 6.42 3 -6 -14 248.05 6.87 -3 6 14 252.96 6.28 -3 6 14 266.04 6.85 3 6 -14 254.10 6.82 3 6 -14 248.33 6.09 2 -6 -14 0.19 0.66 -2 -6 14 -0.25 0.45 -2 -6 14 0.27 0.56 2 -6 -14 0.29 0.42 -2 6 14 -0.04 0.62 2 6 -14 0.14 0.58 -2 6 14 -0.41 0.46 2 6 -14 -0.24 0.28 1 -6 -14 374.77 9.40 1 -6 -14 363.67 9.23 1 -6 -14 372.57 8.56 -1 -6 14 382.15 9.51 -1 -6 14 377.48 8.96 1 6 -14 369.07 9.33 -1 6 14 362.27 9.11 1 6 -14 386.12 8.64 0 -6 14 5.19 0.68 0 -6 -14 5.28 0.44 0 -6 -14 4.41 0.85 0 -6 14 5.58 0.99 0 -6 -14 5.15 0.87 0 6 -14 6.17 0.67 0 6 -14 5.49 0.88 0 6 14 5.33 0.90 -1 -6 -14 2.73 0.75 1 -6 14 3.47 0.87 -1 -6 -14 2.83 0.69 1 -6 14 2.32 0.46 -1 6 -14 3.15 0.78 -1 6 -14 2.83 0.58 1 6 14 1.96 0.68 2 -6 14 8.47 1.15 2 -6 14 9.86 0.62 -2 -6 -14 9.70 1.14 -2 -6 -14 11.81 1.20 2 6 14 10.44 1.22 -2 6 -14 11.57 1.07 -2 6 -14 10.91 1.19 -3 -6 -14 69.73 2.75 3 -6 14 73.75 3.00 -3 -6 -14 75.02 2.77 3 -6 14 76.54 2.89 3 6 14 72.60 3.06 -3 6 -14 73.36 2.69 -4 -6 -14 2.95 0.82 -4 -6 -14 2.45 0.71 4 -6 14 4.91 0.97 4 -6 14 2.60 0.86 4 6 14 2.41 0.95 -4 6 -14 3.34 0.79 5 -6 14 192.32 5.90 -5 -6 -14 196.27 5.62 -5 -6 -14 195.61 5.56 5 -6 14 192.93 5.75 -5 6 -14 197.07 5.70 6 -6 14 9.48 1.39 -6 -6 -14 8.83 1.20 -6 -6 -14 7.82 1.21 6 -6 14 8.75 1.44 -6 6 -14 8.82 1.26 6 6 14 8.92 1.57 -7 -6 -14 92.10 3.39 7 -6 14 90.82 3.84 7 -6 14 89.98 3.65 -7 -6 -14 90.06 3.51 -7 6 -14 95.78 3.74 7 6 14 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40.37 2.48 5 -8 -14 37.98 2.08 -5 -8 14 39.08 2.22 5 8 -14 38.40 2.22 -5 8 14 37.28 2.15 -4 -8 14 3.52 0.98 4 -8 -14 5.33 1.17 4 -8 -14 5.38 0.92 -4 -8 14 3.91 0.92 4 8 -14 4.83 1.01 -4 8 14 3.28 0.86 3 -8 -14 0.50 0.56 3 -8 -14 0.58 0.87 -3 -8 14 -0.02 0.60 -3 -8 14 2.13 0.85 -3 8 14 1.07 0.76 -3 8 14 0.65 0.58 3 8 -14 1.71 0.83 2 -8 -14 15.00 1.45 2 -8 -14 18.27 1.69 -2 -8 14 19.09 1.76 2 -8 -14 18.96 1.19 -2 -8 14 21.24 1.40 -2 8 14 17.73 1.38 -2 8 14 19.78 1.66 2 8 -14 20.35 1.76 -1 -8 14 3.99 0.75 -1 -8 14 1.10 0.86 1 -8 -14 2.47 0.89 1 -8 -14 2.41 0.79 1 8 -14 3.15 0.82 -1 8 14 2.47 0.79 0 -8 14 56.83 2.06 0 -8 14 63.00 2.78 0 -8 -14 56.53 2.53 0 -8 -14 58.66 2.60 0 8 14 52.10 2.43 0 8 -14 60.07 2.63 0 8 -14 59.91 2.02 -1 -8 -14 1.49 0.83 1 -8 14 0.60 0.74 1 -8 14 2.07 0.54 -1 -8 -14 3.85 0.93 -1 8 -14 3.21 0.93 -1 8 -14 2.47 0.65 1 8 14 1.28 0.87 2 -8 14 78.73 3.32 -2 -8 -14 87.30 3.21 -2 -8 -14 79.72 3.09 -2 8 -14 79.87 2.81 -2 8 -14 83.10 3.23 2 8 14 80.30 3.27 3 -8 14 38.59 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18.62 2.73 11 7 -25 15.08 2.76 -11 7 25 15.32 2.35 10 -7 -25 42.95 3.48 -10 -7 25 47.24 3.56 10 -7 -25 39.73 3.41 10 7 -25 47.87 3.81 -10 7 25 41.02 3.47 9 -7 -25 10.15 2.12 9 -7 -25 8.59 1.84 -9 -7 25 13.44 2.21 -9 7 25 12.73 1.95 9 7 -25 7.91 1.96 -8 -7 25 28.12 2.87 8 -7 -25 36.51 3.23 8 -7 -25 36.60 2.79 -8 7 25 31.90 2.84 8 7 -25 31.86 2.95 -7 -7 25 16.83 2.19 -7 -7 25 21.67 2.13 7 -7 -25 18.23 2.47 7 7 -25 16.38 2.18 -7 7 25 20.76 2.33 6 -7 -25 6.22 1.75 -6 -7 25 4.51 1.24 -6 -7 25 5.90 1.44 -6 7 25 8.58 1.62 6 7 -25 8.09 1.65 5 -7 -25 102.92 4.45 -5 -7 25 104.38 4.28 -5 -7 25 107.92 4.12 5 7 -25 103.10 4.36 -5 7 25 101.50 4.26 -4 -7 25 1.16 0.94 -4 -7 25 1.63 1.07 4 -7 -25 1.22 1.25 4 7 -25 1.41 1.06 -4 7 25 1.88 1.14 3 -7 -25 112.84 4.54 -3 -7 25 117.78 4.46 -3 -7 25 112.05 4.16 -3 7 25 117.73 4.45 3 7 -25 117.21 4.47 2 -7 -25 31.56 2.43 -2 -7 25 33.66 2.37 -2 -7 25 28.97 1.93 -2 7 25 34.79 2.39 -2 7 25 30.55 3.03 2 7 -25 28.83 2.24 1 -7 -25 13.78 1.85 -1 -7 25 17.65 1.90 1 7 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77.79 3.71 1 -9 -25 70.55 3.69 -1 9 25 73.18 3.26 -1 9 25 68.53 3.50 1 9 -25 65.71 3.45 0 -9 25 0.67 1.21 0 -9 -25 0.12 1.20 0 9 25 1.19 1.13 0 9 -25 0.99 1.20 0 9 25 0.77 1.10 1 -9 25 54.46 3.23 -1 -9 -25 55.36 3.03 -1 -9 -25 55.61 3.20 1 9 25 51.49 3.02 -1 9 -25 51.43 3.02 -2 -9 -25 1.69 1.16 2 -9 25 -0.24 1.07 -2 -9 -25 -0.03 1.21 -2 9 -25 1.11 1.10 2 9 25 0.07 1.17 -3 -9 -25 -0.41 1.20 -3 -9 -25 0.91 1.12 3 -9 25 1.32 1.37 -3 9 -25 0.18 1.03 3 9 25 -0.16 1.24 -3 9 -25 0.62 1.38 4 -9 25 12.00 2.15 -4 -9 -25 6.35 1.45 -4 -9 -25 9.32 1.73 -4 9 -25 7.57 1.41 4 9 25 11.67 1.92 -4 9 -25 6.32 1.44 -5 -9 -25 68.32 3.63 -5 -9 -25 63.55 3.32 5 -9 25 73.43 4.19 5 9 25 67.97 3.99 -5 9 -25 65.85 3.60 -5 9 -25 62.94 3.25 6 -9 25 -0.01 1.55 -6 -9 -25 0.58 1.39 -6 -9 -25 -0.73 1.05 -6 9 -25 0.25 1.10 6 9 25 0.93 1.60 -6 9 -25 -0.12 1.09 -7 -9 -25 103.28 4.33 7 -9 25 107.10 5.29 -7 -9 -25 99.20 4.69 -7 9 -25 99.14 4.48 7 9 25 101.54 5.19 -7 9 -25 100.77 4.51 -8 -9 -25 3.58 1.47 -8 -9 -25 5.53 1.73 8 -9 25 3.41 2.01 8 -9 25 6.27 1.89 8 9 25 3.12 2.00 -8 9 -25 4.10 1.66 -9 -9 -25 39.80 2.92 9 -9 25 42.49 3.63 -9 -9 -25 35.56 3.26 9 -9 25 43.41 4.17 9 9 25 41.30 4.12 -9 9 -25 36.31 3.39 -10 -9 -25 3.86 1.70 10 -9 25 0.78 1.89 10 -9 25 4.06 1.88 -10 9 -25 1.33 1.67 10 9 25 0.81 2.16 11 -9 25 -0.08 1.72 11 -9 25 2.09 2.22 11 9 25 -2.05 2.26 -11 9 -25 1.01 1.77 11 -10 -25 9.53 2.56 -11 -10 25 6.95 2.21 -11 10 25 10.61 2.23 11 10 -25 8.80 2.51 -10 -10 25 -0.63 1.43 10 -10 -25 -1.01 1.97 -10 10 25 1.55 1.50 10 10 -25 -0.97 1.86 9 -10 -25 67.09 4.50 -9 -10 25 65.56 4.11 -9 10 25 66.32 3.99 9 10 -25 64.17 4.22 -8 -10 25 0.31 1.38 8 -10 -25 -0.29 1.75 -8 -10 25 -0.78 1.21 8 10 -25 1.54 1.63 -8 10 25 2.67 1.58 -7 -10 25 66.52 3.63 7 -10 -25 62.89 4.05 -7 -10 25 68.73 3.84 7 10 -25 60.99 3.88 -7 10 25 62.15 3.63 6 -10 -25 0.78 1.66 -6 -10 25 0.91 1.29 -6 -10 25 3.23 1.41 6 10 -25 1.11 1.42 -6 10 25 0.69 1.26 -5 -10 25 17.24 2.09 5 -10 -25 14.70 2.21 -5 -10 25 18.82 2.31 5 10 -25 16.64 2.25 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-28 108.70 3.66 -2 1 -28 109.68 4.05 3 -1 28 36.67 2.47 -3 -1 -28 40.16 2.41 -3 1 -28 42.37 2.50 3 1 28 39.57 2.29 3 1 28 41.91 2.65 4 -1 28 0.45 1.06 -4 -1 -28 -0.63 0.92 -4 1 -28 -0.79 0.92 4 1 28 1.53 1.17 5 -1 28 3.22 1.33 -5 -1 -28 3.07 1.26 -5 1 -28 1.22 1.02 5 1 28 3.73 1.48 -6 -1 -28 1.32 1.17 6 -1 28 3.35 1.33 6 1 28 4.44 1.58 -6 1 -28 3.00 1.29 -7 -1 -28 1.32 1.26 7 -1 28 1.41 1.33 -7 1 -28 1.92 1.27 7 1 28 -0.39 1.49 -8 -1 -28 63.50 3.67 8 -1 28 65.62 3.99 8 1 28 65.35 4.18 -8 1 -28 66.57 3.72 -9 -1 -28 11.97 2.17 9 -1 28 10.22 2.22 9 1 28 7.62 2.15 -9 1 -28 13.66 2.23 -10 -1 -28 44.20 3.44 10 -1 28 47.47 4.23 -10 1 -28 44.27 3.48 10 1 28 41.31 4.07 -11 -1 -28 2.62 1.74 11 -1 28 5.40 2.38 -11 1 -28 2.33 1.85 11 1 28 3.72 2.25 -12 -1 -28 23.22 3.05 12 -1 28 25.61 3.32 -12 1 -28 19.90 2.89 12 1 28 25.48 3.53 14 -2 -28 4.64 2.44 -14 -2 28 5.30 2.06 -14 2 28 3.87 1.88 14 2 -28 9.76 2.68 13 -2 -28 20.28 3.10 -13 -2 28 16.37 2.79 -13 2 28 19.23 2.77 13 2 -28 24.14 3.44 -12 -2 28 3.93 1.77 12 -2 -28 2.63 1.93 -12 2 28 6.42 2.00 12 2 -28 0.83 2.06 11 -2 -28 34.75 3.15 -11 -2 28 38.93 3.62 11 -2 -28 37.02 3.40 11 2 -28 31.47 3.38 -11 2 28 35.32 3.40 10 -2 -28 33.14 3.18 -10 -2 28 35.87 3.24 10 -2 -28 30.70 2.80 10 2 -28 30.65 3.17 -10 2 28 27.96 2.96 9 -2 -28 20.43 2.52 -9 -2 28 24.78 2.80 9 -2 -28 17.84 2.23 9 2 -28 18.64 2.54 -9 2 28 23.50 2.63 -8 -2 28 91.85 4.48 8 -2 -28 116.71 4.56 8 -2 -28 95.73 4.44 8 2 -28 97.20 4.58 -8 2 28 97.43 4.53 -7 -2 28 7.95 1.61 7 -2 -28 10.20 1.72 7 -2 -28 7.85 1.61 7 2 -28 8.40 1.69 -7 2 28 8.20 1.65 6 -2 -28 44.42 2.68 6 -2 -28 41.88 2.73 -6 -2 28 41.51 2.79 -6 2 28 41.14 2.76 6 2 -28 44.72 2.84 -5 -2 28 17.59 2.05 5 -2 -28 16.56 1.82 5 -2 -28 16.89 1.86 5 2 -28 17.60 1.95 5 2 -28 19.15 1.69 -5 2 28 14.90 1.84 4 -2 -28 0.99 0.89 -4 -2 28 -0.28 0.92 -4 -2 28 1.93 0.83 4 -2 -28 2.95 1.12 4 2 -28 -0.64 0.85 4 2 -28 2.06 0.90 -4 2 28 1.92 1.01 -3 -2 28 21.94 2.08 3 -2 -28 21.20 1.93 3 -2 -28 22.56 1.79 -3 -2 28 25.47 1.86 -3 2 28 21.28 2.10 3 2 -28 24.08 2.07 -3 2 28 21.32 1.65 3 2 -28 25.14 1.75 -2 -2 28 -0.62 0.67 -2 -2 28 -0.08 0.75 2 -2 -28 0.84 0.93 2 2 -28 -0.27 0.72 -2 2 28 0.35 0.76 -2 2 28 -0.06 0.71 2 2 -28 0.46 0.80 -1 -2 28 6.25 1.15 -1 -2 28 6.96 1.28 1 -2 -28 5.95 1.19 1 2 -28 8.22 1.19 1 2 -28 6.81 1.16 -1 2 28 6.36 1.17 -1 2 28 6.60 1.13 0 -2 28 1.55 0.89 0 -2 28 1.28 0.77 0 -2 -28 2.09 0.96 0 2 28 0.65 0.76 0 2 -28 0.87 0.76 0 2 -28 2.23 0.94 0 2 28 1.09 0.89 -1 -2 -28 29.61 2.15 1 -2 28 27.48 2.02 -1 2 -28 25.67 1.76 1 2 28 25.49 1.86 -1 2 -28 28.16 1.96 1 2 28 28.29 1.98 -2 -2 -28 8.92 1.46 2 -2 28 14.08 1.79 2 2 28 13.19 1.41 2 2 28 11.25 1.56 -2 2 -28 11.35 1.30 -2 2 -28 11.33 1.41 -3 -2 -28 9.46 1.59 3 -2 28 7.95 1.60 3 2 28 7.99 1.54 3 2 28 10.96 1.34 -3 2 -28 9.40 1.23 -3 2 -28 7.06 1.39 4 -2 28 47.57 2.93 -4 -2 -28 42.76 2.68 -4 2 -28 43.33 2.25 -4 2 -28 47.15 2.66 4 2 28 47.98 3.00 -5 -2 -28 0.37 0.97 5 -2 28 -0.70 0.96 -5 2 -28 -0.06 1.03 5 2 28 -0.65 1.05 6 -2 28 68.05 3.73 -6 -2 -28 70.32 3.59 6 2 28 78.69 4.07 -6 2 -28 73.37 3.61 7 -2 28 7.58 1.85 -7 -2 -28 4.44 1.46 -7 2 -28 5.78 1.49 7 2 28 7.25 1.95 -8 -2 -28 32.56 3.01 8 -2 28 31.41 3.26 -8 2 -28 30.17 2.89 8 2 28 35.42 3.28 9 -2 28 58.54 3.95 -9 -2 -28 51.19 3.48 -9 2 -28 54.55 3.59 9 2 28 58.51 4.28 10 -2 28 1.14 2.00 -10 -2 -28 2.50 1.60 10 2 28 0.56 1.79 -10 2 -28 -0.15 1.47 11 -2 28 23.94 3.38 -11 -2 -28 25.22 3.00 -11 2 -28 28.49 3.16 11 2 28 28.13 3.73 -12 -2 -28 21.22 2.94 12 -2 28 25.77 3.69 12 2 28 27.13 3.81 -12 2 -28 23.78 3.01 -14 -3 28 2.45 2.09 14 -3 -28 3.95 2.50 -14 3 28 6.01 2.09 14 3 -28 5.14 2.52 13 -3 -28 2.58 2.20 -13 -3 28 0.00 1.72 13 3 -28 1.57 2.23 -13 3 28 3.33 1.79 -12 -3 28 6.71 2.01 12 -3 -28 2.05 1.90 12 -3 -28 3.75 1.91 12 3 -28 6.15 2.43 -12 3 28 4.56 2.02 11 -3 -28 20.42 2.77 11 -3 -28 22.44 2.66 -11 -3 28 24.57 2.76 -11 3 28 24.09 2.89 11 3 -28 21.43 2.89 10 -3 -28 7.89 1.89 10 -3 -28 7.38 2.04 -10 -3 28 4.98 1.70 10 3 -28 12.63 2.46 -10 3 28 6.86 1.88 9 -3 -28 65.59 3.70 9 -3 -28 62.85 3.56 -9 -3 28 58.19 3.53 -9 3 28 57.43 3.63 9 3 -28 59.28 3.81 8 -3 -28 12.79 2.03 8 -3 -28 8.61 1.81 -8 -3 28 9.70 1.82 8 3 -28 11.61 2.02 -8 3 28 11.99 1.98 7 -3 -28 69.54 3.58 -7 -3 28 68.57 3.64 7 -3 -28 66.30 3.36 -7 3 28 66.76 3.57 7 3 -28 69.04 3.70 6 -3 -28 2.37 1.28 6 -3 -28 2.33 1.24 -6 -3 28 3.82 1.29 6 3 -28 1.39 1.23 -6 3 28 2.67 1.16 -5 -3 28 33.15 2.43 -5 -3 28 32.96 2.07 5 -3 -28 33.08 2.33 5 -3 -28 36.56 2.47 5 3 -28 32.50 2.43 -5 3 28 29.96 2.25 4 -3 -28 11.34 1.49 -4 -3 28 9.22 1.36 4 -3 -28 10.40 1.58 -4 -3 28 11.20 1.67 4 3 -28 13.61 1.46 -4 3 28 10.74 1.51 4 3 -28 9.48 1.58 -3 -3 28 1.45 0.89 -3 -3 28 0.98 0.94 3 -3 -28 1.50 1.09 3 3 -28 3.20 0.93 3 3 -28 2.69 1.07 -3 3 28 2.48 1.07 -2 -3 28 25.06 1.89 -2 -3 28 22.49 1.95 2 -3 -28 19.75 1.92 2 3 -28 21.28 1.89 -2 3 28 26.32 2.21 -2 3 28 20.67 1.76 2 3 -28 22.15 1.74 -1 -3 28 4.48 1.18 1 -3 -28 5.05 1.25 -1 -3 28 4.49 1.07 -1 3 28 3.29 1.02 -1 3 28 4.86 1.08 1 3 -28 4.12 1.02 1 3 -28 5.79 1.14 0 -3 -28 51.98 2.76 0 -3 28 46.59 2.51 0 -3 28 43.63 2.51 0 3 28 52.15 2.62 0 3 -28 49.44 2.48 0 3 -28 48.92 2.44 0 3 28 49.26 2.46 1 -3 28 3.55 1.22 -1 -3 -28 1.46 1.03 -1 3 -28 2.71 0.96 1 3 28 3.20 1.01 -1 3 -28 3.25 0.91 1 3 28 1.71 0.93 -2 -3 -28 14.15 1.74 2 -3 28 14.83 1.91 -2 3 -28 13.78 1.53 -2 3 -28 12.50 1.60 2 3 28 13.46 1.78 2 3 28 14.07 1.53 -3 -3 -28 43.45 2.69 3 -3 28 42.77 2.75 -3 3 -28 40.71 2.24 -3 3 -28 44.85 2.52 3 3 28 46.32 2.82 3 3 28 45.91 2.46 -4 -3 -28 4.30 1.36 4 -3 28 2.53 1.25 -4 3 -28 4.75 1.06 4 3 28 3.52 0.99 4 3 28 6.70 1.60 -4 3 -28 4.04 1.22 5 -3 28 82.93 3.98 -5 -3 -28 80.47 3.76 5 3 28 83.40 4.02 -5 3 -28 84.57 3.74 -5 3 -28 81.85 3.29 -6 -3 -28 11.64 1.78 6 -3 28 9.85 1.89 -6 3 -28 12.82 1.90 6 3 28 16.57 2.41 -7 -3 -28 75.96 3.84 7 -3 28 72.25 4.09 -7 3 -28 70.30 3.60 7 3 28 67.68 4.15 -8 -3 -28 14.18 2.07 8 -3 28 14.80 2.42 -8 3 -28 15.62 2.18 8 3 28 15.22 2.57 -9 -3 -28 13.55 2.17 9 -3 28 18.58 2.83 -9 3 -28 12.36 2.17 9 3 28 14.30 2.68 10 -3 28 0.81 1.96 -10 -3 -28 7.28 1.91 10 3 28 2.49 2.04 -10 3 -28 6.03 1.84 -11 -3 -28 7.37 2.03 11 -3 28 5.66 2.28 11 3 28 4.17 2.29 -11 3 -28 5.76 1.94 -12 -3 -28 0.40 1.65 12 -3 28 -4.15 1.89 -12 3 -28 0.27 1.79 12 3 28 -0.74 2.06 13 -4 -28 27.28 3.35 -13 -4 28 20.79 2.88 13 -4 -28 20.68 3.02 13 4 -28 17.69 3.18 -13 4 28 22.50 2.99 12 -4 -28 0.41 1.79 -12 -4 28 -2.87 1.42 12 -4 -28 -3.58 1.60 -12 4 28 1.77 1.60 12 4 -28 2.87 2.20 -11 -4 28 24.35 3.05 11 -4 -28 22.10 2.89 11 -4 -28 18.95 2.49 -11 4 28 18.37 2.67 11 4 -28 22.59 3.13 10 -4 -28 -0.14 1.54 10 -4 -28 0.97 1.62 -10 -4 28 2.56 1.44 -10 4 28 1.07 1.51 10 4 -28 3.07 1.83 -9 -4 28 18.57 2.48 9 -4 -28 20.80 2.56 9 -4 -28 15.89 2.28 9 4 -28 19.80 2.68 -9 4 28 14.82 2.27 8 -4 -28 1.66 1.35 8 -4 -28 1.48 1.35 -8 -4 28 0.75 1.25 8 4 -28 1.47 1.43 -8 4 28 0.69 1.24 -7 -4 28 2.50 1.37 7 -4 -28 4.56 1.54 7 -4 -28 4.12 1.47 -7 4 28 6.10 1.55 7 4 -28 2.50 1.33 -6 -4 28 21.54 2.33 6 -4 -28 18.62 2.18 6 -4 -28 17.79 2.00 6 4 -28 15.57 2.03 -6 4 28 16.85 2.11 5 -4 -28 18.47 2.15 -5 -4 28 20.39 2.13 -5 -4 28 21.93 1.94 5 4 -28 19.86 2.08 -5 4 28 22.06 2.32 -4 -4 28 23.00 2.15 4 -4 -28 15.49 1.83 -4 -4 28 21.25 1.93 -4 4 28 20.48 2.10 4 4 -28 19.77 2.00 -3 -4 28 116.67 4.24 3 -4 -28 113.96 4.40 -3 -4 28 119.39 4.38 3 4 -28 116.02 4.17 -3 4 28 107.67 4.21 3 4 -28 110.83 4.21 -2 -4 28 14.89 1.64 2 -4 -28 19.74 2.02 -2 -4 28 17.04 1.76 -2 4 28 15.18 1.79 2 4 -28 17.27 1.56 2 4 -28 16.28 1.76 -2 4 28 15.50 1.57 1 -4 -28 114.11 4.36 -1 -4 28 115.64 4.30 -1 -4 28 109.65 4.00 -1 4 28 118.06 4.07 1 4 -28 112.44 4.10 -1 4 28 107.50 4.16 1 4 -28 122.99 3.98 0 -4 28 5.28 1.35 0 -4 -28 3.69 1.27 0 4 -28 6.85 1.23 0 4 28 4.31 1.16 0 4 -28 6.65 1.15 0 4 28 8.17 1.40 -1 -4 -28 157.59 5.38 1 -4 28 153.22 5.35 -1 4 -28 154.60 4.95 1 4 28 163.17 5.13 -1 4 -28 156.01 5.00 1 4 28 151.07 5.23 -2 -4 -28 29.78 2.47 2 -4 28 30.09 2.26 2 4 28 25.80 2.14 -2 4 -28 29.38 1.95 2 4 28 27.94 2.25 -2 4 -28 28.38 2.06 3 -4 28 0.51 1.04 -3 -4 -28 -0.15 0.98 3 4 28 1.38 1.18 -3 4 -28 0.54 0.81 -3 4 -28 1.56 0.97 3 4 28 0.27 0.77 -4 -4 -28 7.00 1.52 4 -4 28 8.17 1.64 4 4 28 6.24 1.63 -4 4 -28 6.78 1.26 -4 4 -28 8.00 1.40 4 4 28 7.16 1.21 -5 -4 -28 30.89 2.62 5 -4 28 30.51 2.82 -5 -4 -28 33.35 2.10 5 4 28 38.09 2.84 -5 4 -28 31.64 2.15 -5 4 -28 29.57 2.36 6 -4 28 1.83 1.30 -6 -4 -28 1.62 1.25 -6 4 -28 2.46 1.02 6 4 28 3.65 1.58 -6 4 -28 2.88 1.31 7 -4 28 13.40 2.36 -7 -4 -28 10.42 1.97 -7 4 -28 13.06 1.91 -7 4 -28 14.72 1.71 7 4 28 14.22 2.41 8 -4 28 2.62 1.77 -8 -4 -28 4.30 1.63 8 4 28 4.05 2.00 -8 4 -28 0.99 1.34 -9 -4 -28 41.77 3.51 9 -4 28 40.81 3.63 9 4 28 48.91 4.26 -9 4 -28 44.84 3.32 10 -4 28 0.21 1.67 -10 -4 -28 0.77 1.59 10 4 28 -0.19 2.01 -10 4 -28 1.44 1.66 -11 -4 -28 7.41 2.19 11 -4 28 6.13 2.32 -11 4 -28 7.08 2.15 11 4 28 5.04 2.52 12 -4 28 0.18 2.10 -12 -4 -28 0.03 1.56 -12 4 -28 0.84 1.90 12 4 28 -0.05 2.39 -13 -5 28 -0.10 1.60 13 -5 -28 1.09 2.08 13 -5 -28 -0.99 1.85 -13 5 28 0.17 1.65 13 5 -28 0.41 2.09 12 -5 -28 2.56 1.95 -12 -5 28 0.64 1.77 12 -5 -28 2.79 2.00 -12 5 28 0.73 1.67 12 5 -28 -0.21 2.04 11 -5 -28 6.67 2.04 -11 -5 28 4.76 1.90 11 -5 -28 6.31 2.16 11 5 -28 7.36 2.34 -11 5 28 8.02 2.00 -10 -5 28 0.23 1.25 10 -5 -28 0.63 1.63 10 -5 -28 1.32 1.67 10 5 -28 -0.61 1.60 -10 5 28 0.80 1.33 9 -5 -28 26.07 2.68 -9 -5 28 18.70 2.47 9 -5 -28 19.57 2.50 9 5 -28 23.16 2.87 -9 5 28 17.83 2.36 -8 -5 28 0.22 1.12 8 -5 -28 1.68 1.45 8 -5 -28 2.07 1.40 -8 5 28 2.16 1.37 8 5 -28 1.79 1.53 7 -5 -28 87.27 4.15 -7 -5 28 82.13 4.08 7 -5 -28 81.92 4.05 -7 5 28 88.38 4.12 7 5 -28 87.48 4.22 -6 -5 28 30.34 2.34 -6 -5 28 31.07 2.78 6 -5 -28 23.99 2.37 6 5 -28 24.51 2.49 -6 5 28 33.65 2.51 5 -5 -28 54.83 3.19 -5 -5 28 52.95 3.10 -5 -5 28 58.20 2.82 5 5 -28 53.13 3.11 -5 5 28 58.42 3.20 4 -5 -28 -0.01 1.14 -4 -5 28 -0.52 0.90 -4 -5 28 0.12 0.87 4 5 -28 0.42 1.07 -4 5 28 -0.36 0.97 -3 -5 28 12.33 1.68 3 -5 -28 12.76 1.83 -3 -5 28 12.11 1.61 -3 5 28 8.41 1.43 3 5 -28 11.21 1.64 -2 -5 28 17.88 1.93 2 -5 -28 17.58 1.96 -2 -5 28 21.56 1.97 2 5 -28 19.62 1.95 -2 5 28 24.69 2.25 -2 5 28 20.75 1.81 1 -5 -28 10.20 1.67 -1 -5 28 7.98 1.40 -1 5 28 8.02 1.29 1 5 -28 10.54 1.35 1 5 -28 7.00 1.32 -1 5 28 7.60 1.42 0 -5 28 20.93 2.08 0 -5 -28 24.52 2.26 0 5 -28 24.92 1.99 0 5 28 27.92 2.12 0 5 -28 28.22 1.91 0 5 28 25.71 2.14 1 -5 28 65.74 3.30 -1 -5 -28 64.24 3.26 1 5 28 61.01 2.91 -1 5 -28 65.05 3.00 -1 5 -28 68.76 2.94 1 5 28 66.60 3.21 -2 -5 -28 0.58 1.05 2 -5 28 1.21 1.18 2 5 28 0.56 0.93 -2 5 -28 2.16 0.98 2 5 28 -0.20 0.97 -2 5 -28 2.33 0.96 3 -5 28 108.97 4.60 -3 -5 -28 116.04 4.54 3 5 28 115.94 4.61 -3 5 -28 113.57 4.23 -3 5 -28 116.81 4.23 3 5 28 114.63 4.17 -4 -5 -28 23.77 2.32 -4 -5 -28 22.69 1.99 4 -5 28 22.46 2.53 4 5 28 22.33 2.43 -4 5 -28 21.08 2.01 -4 5 -28 23.59 1.88 4 5 28 22.89 1.95 -5 -5 -28 107.58 4.53 -5 -5 -28 111.33 4.11 5 -5 28 123.14 5.12 5 5 28 117.41 5.08 -5 5 -28 112.70 4.50 -5 5 -28 120.38 4.35 -6 -5 -28 10.39 1.79 -6 -5 -28 14.64 2.28 6 -5 28 11.16 2.07 6 5 28 14.28 2.20 -6 5 -28 14.51 1.82 -6 5 -28 14.65 1.88 7 -5 28 18.61 2.65 -7 -5 -28 26.99 2.86 -7 5 -28 26.56 2.35 -7 5 -28 20.65 2.36 7 5 28 20.80 2.80 8 -5 28 -0.70 1.63 -8 -5 -28 1.35 1.38 8 -5 28 0.55 1.31 8 5 28 3.62 1.95 -8 5 -28 -0.68 1.26 -9 -5 -28 0.20 1.46 9 -5 28 1.63 1.90 -9 5 -28 1.51 1.46 9 5 28 0.78 1.97 -10 -5 -28 6.17 1.87 10 -5 28 4.07 2.24 -10 5 -28 3.47 1.91 10 5 28 2.88 2.10 11 -5 28 11.77 2.83 -11 -5 -28 14.16 2.51 -11 5 -28 9.90 2.34 11 5 28 11.13 2.99 12 -5 28 3.93 2.40 -12 -5 -28 4.09 2.03 -12 5 -28 -0.54 1.88 12 5 28 1.44 2.41 13 -6 -28 49.33 4.26 -13 -6 28 45.44 4.12 13 -6 -28 45.45 4.07 13 6 -28 44.30 4.34 -13 6 28 46.83 4.15 12 -6 -28 -1.14 1.74 12 -6 -28 2.35 2.02 -12 -6 28 0.85 1.83 -12 6 28 2.35 1.66 12 6 -28 2.29 2.14 11 -6 -28 71.23 4.37 11 -6 -28 71.56 4.33 -11 -6 28 70.16 4.48 -11 6 28 65.04 4.13 11 6 -28 68.79 4.66 10 -6 -28 6.66 2.10 -10 -6 28 8.97 2.03 10 -6 -28 6.66 1.94 10 6 -28 5.91 2.01 -10 6 28 11.31 2.24 9 -6 -28 8.60 1.95 -9 -6 28 8.44 2.03 9 -6 -28 12.25 2.30 9 6 -28 8.16 2.14 -9 6 28 11.20 2.07 -8 -6 28 16.39 2.26 8 -6 -28 19.16 2.56 8 6 -28 19.98 2.51 -8 6 28 23.68 2.58 -7 -6 28 14.73 2.06 7 -6 -28 15.06 2.28 7 6 -28 10.75 1.92 -7 6 28 14.90 2.10 -6 -6 28 7.41 1.59 6 -6 -28 9.14 1.88 -6 -6 28 10.70 1.58 6 6 -28 10.37 1.94 -6 6 28 11.56 1.76 5 -6 -28 63.48 3.49 -5 -6 28 62.29 3.08 -5 -6 28 57.92 3.22 5 6 -28 58.11 3.29 -5 6 28 61.02 3.36 -4 -6 28 37.01 2.44 4 -6 -28 33.79 2.54 -4 -6 28 34.39 2.43 4 6 -28 31.72 2.49 -4 6 28 36.54 2.63 -3 -6 28 16.79 1.85 3 -6 -28 19.52 2.17 -3 -6 28 21.46 2.11 -3 6 28 20.12 2.10 3 6 -28 17.94 2.02 -2 -6 28 20.90 2.90 -2 -6 28 20.15 2.09 2 -6 -28 19.13 2.14 -2 6 28 23.22 2.25 2 6 -28 23.30 2.18 -1 -6 28 35.07 2.84 1 -6 -28 31.42 2.47 -1 6 28 27.95 2.02 1 6 -28 27.72 2.18 -1 6 28 26.71 2.28 0 -6 -28 9.93 1.68 0 -6 28 10.55 1.64 0 6 28 6.64 1.34 0 6 28 8.18 1.38 0 6 -28 9.81 1.30 0 6 -28 8.47 1.48 1 -6 28 44.84 2.80 -1 -6 -28 46.67 2.89 1 6 28 46.86 2.77 -1 6 -28 47.69 2.44 -1 6 -28 44.62 2.66 1 6 28 45.00 2.84 2 -6 28 41.82 2.85 -2 -6 -28 42.81 2.79 -2 6 -28 37.55 2.46 2 6 28 36.23 2.47 -2 6 -28 36.79 2.26 2 6 28 37.76 2.64 3 -6 28 28.28 2.70 -3 -6 -28 30.11 2.66 -3 6 -28 28.17 2.28 3 6 28 25.51 2.40 -3 6 -28 29.35 2.14 3 6 28 24.62 2.13 -4 -6 -28 9.30 1.69 -4 -6 -28 12.09 1.63 4 -6 28 8.79 1.94 -4 6 -28 10.23 1.61 -4 6 -28 6.08 1.35 4 6 28 8.83 1.87 -5 -6 -28 4.07 1.19 5 -6 28 8.10 1.90 -5 -6 -28 2.94 1.41 5 6 28 4.59 1.72 -5 6 -28 4.36 1.28 -5 6 -28 3.67 1.19 6 -6 28 -0.10 1.34 -6 -6 -28 0.91 1.02 -6 -6 -28 2.20 1.37 6 6 28 4.06 1.67 -6 6 -28 4.13 1.27 -6 6 -28 0.00 1.19 7 -6 28 16.22 2.45 -7 -6 -28 19.72 2.44 -7 6 -28 15.65 2.18 7 6 28 18.94 2.56 -7 6 -28 19.89 2.11 8 -6 28 0.83 1.57 8 -6 28 -1.36 1.29 -8 -6 -28 2.42 1.58 8 6 28 1.83 2.04 -8 6 -28 1.03 1.42 -9 -6 -28 70.87 4.14 9 -6 28 74.09 4.47 9 -6 28 69.81 3.96 9 6 28 73.25 4.84 -9 6 -28 70.02 4.10 -10 -6 -28 1.89 1.65 10 -6 28 0.81 2.06 10 6 28 4.03 2.39 -10 6 -28 2.03 1.74 -11 -6 -28 65.81 4.47 11 -6 28 68.57 4.85 -11 6 -28 74.09 4.49 11 6 28 64.75 4.99 12 -7 -28 58.06 4.29 -12 -7 28 47.09 4.16 12 -7 -28 49.14 4.21 -12 7 28 50.29 3.89 12 7 -28 63.52 4.74 11 -7 -28 5.73 2.16 11 -7 -28 11.11 2.45 -11 -7 28 16.13 2.71 -11 7 28 9.69 2.23 11 7 -28 10.46 2.65 -10 -7 28 10.46 2.22 10 -7 -28 13.29 2.56 10 7 -28 11.13 2.60 -10 7 28 11.84 2.24 -9 -7 28 9.99 2.15 9 -7 -28 10.52 2.28 9 7 -28 13.92 2.30 -9 7 28 10.09 2.03 8 -7 -28 0.18 1.62 -8 -7 28 -0.49 1.30 8 7 -28 -0.77 1.44 -8 7 28 0.67 1.19 -7 -7 28 27.12 2.76 7 7 -28 24.19 2.63 -7 7 28 25.84 2.66 -6 -7 28 15.67 2.12 6 -7 -28 19.01 2.51 -6 -7 28 16.54 1.94 6 7 -28 19.37 2.28 -6 7 28 14.43 2.10 5 -7 -28 11.94 2.18 -5 -7 28 9.38 1.73 -5 -7 28 6.94 1.43 -5 7 28 7.70 1.64 5 7 -28 9.50 1.81 4 -7 -28 16.79 2.30 -4 -7 28 17.62 1.96 -4 -7 28 19.39 2.15 4 7 -28 21.06 2.37 -4 7 28 17.94 2.18 -3 -7 28 14.30 1.84 -3 -7 28 15.80 1.75 3 -7 -28 11.02 1.77 -3 7 28 17.86 2.05 3 7 -28 17.22 2.02 2 -7 -28 4.47 1.44 -2 -7 28 7.08 1.39 -2 7 28 6.55 1.53 2 7 -28 7.06 1.48 -1 -7 28 1.28 1.02 1 -7 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-28 27.67 2.91 8 7 28 26.27 3.23 -8 7 -28 22.30 2.43 -8 7 -28 25.09 2.65 9 -7 28 0.53 1.96 -9 -7 -28 0.87 1.58 9 -7 28 0.16 1.56 9 7 28 1.24 2.03 -9 7 -28 0.52 1.47 10 -7 28 67.85 4.12 10 -7 28 62.67 4.40 -10 -7 -28 64.24 4.18 10 7 28 68.02 4.63 -10 7 -28 63.25 4.07 11 -7 28 -2.51 1.81 -11 -7 -28 -0.03 1.68 11 -7 28 1.38 2.25 -11 7 -28 -0.96 1.54 11 7 28 -0.12 2.42 -12 -8 28 -1.76 1.68 12 -8 -28 0.51 2.01 12 8 -28 -0.08 2.23 -12 8 28 1.30 1.82 -11 -8 28 4.80 2.01 11 -8 -28 1.64 1.98 -11 8 28 2.11 1.71 11 8 -28 0.84 2.07 10 -8 -28 20.34 3.08 -10 -8 28 15.56 2.63 10 8 -28 19.34 2.91 -10 8 28 21.14 2.81 -9 -8 28 8.52 2.13 9 -8 -28 11.67 2.44 9 8 -28 6.92 2.04 -9 8 28 12.31 2.16 -8 -8 28 61.39 3.77 8 -8 -28 59.11 3.94 -8 8 28 53.69 3.56 8 8 -28 65.71 3.99 7 -8 -28 24.05 2.92 -7 -8 28 18.10 2.10 -7 -8 28 17.20 2.25 7 8 -28 16.70 2.30 -7 8 28 22.33 2.53 6 -8 -28 47.36 3.59 -6 -8 28 50.16 3.19 -6 -8 28 55.03 3.12 -6 8 28 55.05 3.38 6 8 -28 47.55 3.32 -5 -8 28 1.22 1.14 -5 -8 28 2.45 1.23 5 -8 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3.01 1.55 -5 -9 28 1.37 1.26 -5 -9 28 1.22 1.22 5 -9 -28 3.60 1.75 -5 9 28 0.12 1.30 5 9 -28 0.30 1.36 -4 -9 28 34.24 2.65 4 -9 -28 32.67 3.08 4 9 -28 31.22 2.90 -4 9 28 37.18 2.86 3 -9 -28 7.68 1.90 -3 -9 28 6.67 1.52 3 9 -28 8.53 1.81 -3 9 28 6.74 1.67 -2 -9 28 112.15 4.66 2 -9 -28 103.26 4.69 -2 9 28 101.58 4.47 2 9 -28 97.97 4.45 1 -9 -28 1.14 1.28 -1 -9 28 3.26 1.42 -1 9 28 2.14 1.26 1 9 -28 0.34 1.25 0 -9 28 144.87 5.73 0 -9 -28 151.93 5.79 0 9 28 150.24 5.52 0 9 28 143.39 5.24 0 9 -28 161.36 5.71 1 -9 28 2.19 1.35 -1 -9 -28 1.22 1.43 1 9 28 1.07 1.19 -1 9 -28 1.75 1.25 1 9 28 0.72 1.07 -2 -9 -28 19.24 2.43 2 -9 28 21.09 2.65 -2 -9 -28 19.79 2.22 2 9 28 15.10 1.94 2 9 28 22.65 2.41 -2 9 -28 13.77 1.96 -3 -9 -28 1.94 1.49 3 -9 28 1.64 1.38 -3 -9 -28 -0.41 1.13 3 9 28 1.62 1.38 -3 9 -28 0.78 1.20 4 -9 28 23.13 2.95 -4 -9 -28 17.09 2.05 -4 -9 -28 18.13 2.37 -4 9 -28 20.68 2.38 4 9 28 18.34 2.54 -4 9 -28 18.69 2.21 -5 -9 -28 3.77 1.61 5 -9 28 6.54 2.09 -5 -9 -28 3.62 1.44 -5 9 -28 3.85 1.42 -5 9 -28 7.33 1.62 5 9 28 2.58 1.70 -6 -9 -28 46.77 3.15 -6 -9 -28 49.16 3.58 6 -9 28 47.59 3.76 -6 9 -28 49.62 3.19 -6 9 -28 49.95 3.20 6 9 28 48.54 3.89 7 -9 28 8.01 2.19 -7 -9 -28 8.08 1.73 -7 -9 -28 9.01 2.08 -7 9 -28 6.76 1.71 -7 9 -28 13.28 2.07 7 9 28 8.80 2.45 -8 -9 -28 26.70 2.61 -8 -9 -28 31.87 3.13 8 -9 28 27.70 3.43 8 9 28 34.82 3.89 -8 9 -28 39.40 3.13 -8 9 -28 29.66 2.88 9 -9 28 0.83 2.07 9 -9 28 -0.95 1.64 -9 -9 -28 1.72 1.77 -9 9 -28 1.53 1.54 9 9 28 0.99 2.22 -9 9 -28 2.42 1.67 10 -9 28 11.07 2.73 10 -9 28 13.42 2.55 -10 -9 -28 15.13 2.58 -10 9 -28 7.08 2.10 10 9 28 12.25 2.79 -11 -10 28 0.90 1.84 11 -10 -28 0.04 2.26 -11 10 28 2.70 1.90 11 10 -28 2.06 2.38 10 -10 -28 39.47 3.94 -10 -10 28 35.91 3.80 -10 10 28 37.01 3.47 10 10 -28 35.89 3.84 -9 -10 28 2.88 1.84 9 -10 -28 5.89 2.44 9 10 -28 4.77 2.09 -9 10 28 5.97 1.94 8 -10 -28 56.50 4.15 -8 -10 28 46.74 3.67 8 10 -28 52.14 3.91 -8 10 28 62.34 3.87 7 -10 -28 3.78 1.83 -7 -10 28 2.92 1.48 -7 -10 28 1.05 1.40 7 10 -28 3.95 1.91 -7 10 28 5.11 1.81 -6 -10 28 40.16 2.98 -6 -10 28 38.55 2.98 6 -10 -28 41.87 3.60 -6 10 28 40.56 3.19 6 10 -28 41.26 3.30 5 -10 -28 3.00 1.80 -5 -10 28 7.05 1.79 -5 10 28 4.75 1.56 5 10 -28 2.16 1.59 4 -10 -28 6.66 1.97 -4 -10 28 6.48 1.67 -4 10 28 5.80 1.63 4 10 -28 8.02 1.86 -3 -10 28 38.88 3.32 3 -10 -28 41.31 3.28 3 10 -28 30.79 2.82 -3 10 28 29.94 2.71 -2 -10 28 0.70 1.21 2 -10 -28 3.42 1.72 -2 10 28 2.66 1.44 2 10 -28 3.33 1.41 -1 -10 28 20.56 2.54 1 -10 -28 18.24 2.37 1 10 -28 13.84 2.03 -1 10 28 18.62 2.28 0 -10 28 3.20 1.51 0 -10 -28 3.78 1.62 0 10 28 6.26 1.76 0 10 28 2.77 1.37 0 10 -28 2.77 1.41 1 -10 28 4.04 1.58 -1 -10 -28 5.75 1.77 1 10 28 2.37 1.50 1 10 28 6.15 1.62 -1 10 -28 3.96 1.52 -2 -10 -28 30.35 2.66 2 -10 28 42.99 3.76 -2 -10 -28 33.35 3.02 2 10 28 28.38 2.82 -2 10 -28 37.73 3.16 3 -10 28 4.09 1.79 -3 -10 -28 5.55 1.57 -3 -10 -28 6.68 1.92 3 10 28 4.51 1.77 -3 10 -28 4.15 1.54 4 -10 28 51.17 3.82 -4 -10 -28 45.64 3.40 -4 -10 -28 46.63 3.21 -4 10 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1.97 -2 12 28 5.18 1.55 2 12 -28 7.99 1.98 1 -12 -28 13.91 2.60 -1 -12 28 14.51 2.54 1 12 -28 9.45 1.99 -1 12 28 12.35 2.20 0 -12 28 21.26 2.87 0 -12 -28 17.74 2.46 0 12 28 14.83 2.23 0 12 -28 16.54 2.45 -1 -12 -28 21.66 2.71 1 -12 28 23.62 3.15 1 12 28 21.04 2.56 -1 12 -28 21.81 2.61 1 12 28 17.79 2.33 2 -12 28 54.39 4.09 -2 -12 -28 50.40 3.51 -2 -12 -28 46.60 3.65 -2 12 -28 49.77 3.60 2 12 28 48.58 3.62 3 -12 28 6.42 2.23 -3 -12 -28 2.31 1.81 -3 -12 -28 2.81 1.59 3 12 28 3.27 1.89 -3 12 -28 2.52 1.51 4 -12 28 32.14 3.66 -4 -12 -28 32.25 3.07 -4 -12 -28 31.71 3.14 -4 12 -28 32.07 3.14 4 12 28 28.84 3.18 -5 -12 -28 1.05 1.51 -5 -12 -28 1.89 1.81 5 -12 28 0.23 1.94 -5 12 -28 2.37 1.55 5 12 28 4.79 2.20 -6 -12 -28 3.64 1.94 6 -12 28 4.60 2.13 -6 -12 -28 5.71 1.85 -6 12 -28 3.41 1.67 6 12 28 5.60 2.30 7 -12 28 14.86 2.92 -7 -12 -28 14.90 2.38 7 12 28 19.71 3.26 -7 12 -28 11.72 2.42 -8 -13 28 -2.75 1.65 7 -13 -28 32.96 3.83 -7 -13 28 38.09 3.74 -7 13 28 38.15 3.52 7 13 -28 31.97 3.58 6 -13 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1.93 9 6 -29 6.89 2.04 -9 6 29 5.50 1.76 -8 -6 29 21.25 2.69 8 -6 -29 18.21 2.51 8 6 -29 18.61 2.48 -8 6 29 17.23 2.22 7 -6 -29 4.77 1.78 -7 -6 29 1.81 1.30 7 6 -29 2.57 1.54 -7 6 29 2.90 1.32 -6 -6 29 136.46 5.27 6 -6 -29 129.16 5.36 -6 -6 29 136.53 4.86 -6 6 29 130.28 5.13 6 6 -29 139.52 5.38 -5 -6 29 2.97 1.21 -5 -6 29 2.52 1.19 5 -6 -29 5.68 1.68 5 6 -29 4.10 1.45 -5 6 29 3.57 1.42 -4 -6 29 117.68 4.64 4 -6 -29 125.64 4.88 -4 -6 29 121.47 4.57 -4 6 29 115.28 4.73 4 6 -29 121.62 4.79 -3 -6 29 -0.37 0.93 -3 -6 29 -0.90 0.87 3 -6 -29 -1.08 1.13 -3 6 29 0.54 1.14 3 6 -29 0.01 1.04 2 -6 -29 26.78 2.58 -2 -6 29 26.41 2.41 2 6 -29 24.71 2.28 -2 6 29 25.55 2.36 -1 -6 29 4.28 1.31 1 -6 -29 1.04 1.25 1 6 -29 4.96 1.36 -1 6 29 4.82 1.32 -1 6 29 1.39 1.03 0 -6 29 4.62 1.39 0 -6 -29 5.35 1.55 0 6 29 4.35 1.24 0 6 -29 4.60 1.35 0 6 29 5.48 1.37 0 6 -29 2.70 1.11 -1 -6 -29 25.25 2.48 1 -6 29 24.21 2.41 1 6 29 24.61 2.37 1 6 29 28.07 2.40 -1 6 -29 24.49 1.97 -1 6 -29 26.84 2.17 2 -6 29 10.27 1.76 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2.90 -11 6 -29 4.77 2.10 12 -7 -29 15.82 3.23 12 -7 -29 20.35 3.13 -12 -7 29 28.02 3.42 12 7 -29 21.48 3.35 -12 7 29 21.51 2.98 -11 -7 29 12.11 2.44 11 -7 -29 11.86 2.55 -11 7 29 9.86 2.28 11 7 -29 11.21 2.71 10 -7 -29 23.67 3.03 -10 -7 29 32.67 3.50 -10 7 29 35.16 3.45 10 7 -29 28.56 3.45 9 -7 -29 3.85 1.95 -9 -7 29 3.21 1.79 9 7 -29 2.07 1.85 -9 7 29 1.29 1.45 8 -7 -29 17.36 2.38 -8 -7 29 15.39 2.40 -8 7 29 16.46 2.39 8 7 -29 13.93 2.38 7 -7 -29 54.60 3.93 -7 -7 29 63.34 3.67 7 7 -29 60.17 3.76 -7 7 29 63.49 3.72 -6 -7 29 7.47 1.68 -6 -7 29 6.74 1.52 6 -7 -29 4.88 1.80 6 7 -29 4.60 1.74 -6 7 29 8.53 1.83 5 -7 -29 70.22 3.83 -5 -7 29 56.73 3.33 -5 -7 29 72.33 3.46 5 7 -29 66.03 3.62 -5 7 29 67.73 3.63 4 -7 -29 0.49 1.19 -4 -7 29 -0.67 0.91 -4 -7 29 1.36 1.15 4 7 -29 0.43 1.18 -4 7 29 1.11 1.20 3 -7 -29 51.36 3.28 -3 -7 29 52.96 3.06 -3 7 29 51.19 3.05 3 7 -29 50.17 3.04 -2 -7 29 15.88 2.08 2 -7 -29 10.86 1.76 2 7 -29 8.88 1.64 -2 7 29 11.45 1.69 -1 -7 29 0.96 1.18 1 -7 -29 1.09 1.25 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3.12 -11 -1 -30 27.92 3.34 -11 1 -30 23.52 2.95 11 1 30 31.70 3.86 -12 -1 -30 15.82 2.82 12 -1 30 8.09 2.81 -12 1 -30 14.67 2.71 12 1 30 15.92 3.39 -13 -2 30 -1.99 1.68 13 -2 -30 2.67 2.13 13 2 -30 -0.01 2.06 -13 2 30 0.59 1.67 12 -2 -30 28.74 3.27 -12 -2 30 22.28 2.96 -12 2 30 21.10 2.90 12 2 -30 19.25 3.00 11 -2 -30 6.75 2.16 -11 -2 30 5.92 1.91 -11 2 30 4.60 1.94 11 2 -30 2.70 1.99 10 -2 -30 11.01 2.20 10 -2 -30 4.13 1.82 -10 -2 30 4.90 1.85 -10 2 30 7.85 2.02 10 2 -30 6.29 2.15 -9 -2 30 10.47 1.95 9 -2 -30 7.56 1.91 9 -2 -30 11.27 2.01 9 2 -30 13.31 2.22 -9 2 30 11.08 2.00 8 -2 -30 5.86 1.70 -8 -2 30 7.64 1.87 8 -2 -30 7.67 1.91 -8 2 30 3.89 1.46 8 2 -30 7.30 1.88 -7 -2 30 31.52 2.80 7 -2 -30 33.46 2.63 7 -2 -30 32.44 2.61 -7 2 30 29.06 2.62 7 2 -30 27.12 2.63 6 -2 -30 -0.89 1.13 -6 -2 30 0.22 1.02 6 -2 -30 0.47 1.14 -6 2 30 0.25 1.15 6 2 -30 -0.56 1.13 -5 -2 30 68.46 3.54 5 -2 -30 70.02 3.40 5 -2 -30 76.26 3.50 5 2 -30 72.90 3.50 -5 2 30 72.68 3.58 5 2 -30 72.83 3.14 4 -2 -30 66.99 3.21 -4 -2 30 70.51 3.07 -4 -2 30 77.07 3.52 4 -2 -30 74.63 3.42 4 2 -30 72.92 3.40 4 2 -30 77.27 3.17 -4 2 30 74.13 3.48 -3 -2 30 13.37 1.68 -3 -2 30 13.93 1.64 3 -2 -30 11.42 1.63 3 2 -30 13.98 1.71 3 2 -30 11.65 1.47 -3 2 30 13.37 1.71 2 -2 -30 170.21 5.46 -2 -2 30 157.89 5.28 -2 -2 30 160.35 5.30 2 2 -30 164.19 5.11 2 2 -30 159.00 5.22 -2 2 30 154.82 5.27 -2 2 30 157.98 5.06 -1 -2 30 12.14 1.62 -1 -2 30 13.32 1.57 1 -2 -30 14.63 1.74 -1 2 30 15.72 1.74 1 2 -30 14.49 1.66 -1 2 30 15.10 1.66 1 2 -30 9.78 1.38 0 -2 30 100.99 3.80 0 -2 30 102.46 4.17 0 -2 -30 101.47 4.10 0 2 30 98.49 3.84 0 2 30 104.74 4.00 0 2 -30 111.60 3.94 0 2 -30 105.86 3.75 -1 -2 -30 74.73 3.36 1 -2 30 70.99 3.38 -1 2 -30 71.49 3.20 1 2 30 71.00 3.08 1 2 30 72.22 3.37 -1 2 -30 72.37 2.96 -2 -2 -30 4.65 1.22 2 -2 30 4.84 1.37 -2 2 -30 5.82 1.08 2 2 30 5.78 1.41 -2 2 -30 7.09 1.37 2 2 30 6.88 1.21 3 -2 30 47.32 2.99 -3 -2 -30 48.52 2.88 3 2 30 50.62 3.14 3 2 30 48.06 2.61 -3 2 -30 47.08 2.71 -4 -2 -30 29.65 2.64 4 -2 30 24.52 2.55 -4 2 -30 23.20 2.26 4 2 30 24.20 2.54 5 -2 30 16.55 2.10 -5 -2 -30 18.44 2.13 5 2 30 16.15 2.18 -5 2 -30 17.98 2.14 -6 -2 -30 46.05 3.05 6 -2 30 53.00 3.49 6 2 30 46.81 3.51 -6 2 -30 39.96 2.81 7 -2 30 1.95 1.65 -7 -2 -30 0.96 1.21 7 2 30 3.99 1.80 -7 2 -30 2.02 1.40 8 -2 30 17.89 2.79 -8 -2 -30 16.02 2.41 8 2 30 14.34 2.76 -8 2 -30 12.29 2.19 -9 -2 -30 0.47 1.51 9 -2 30 -1.56 1.78 9 2 30 0.15 1.99 -9 2 -30 0.11 1.51 10 -2 30 10.48 2.48 -10 -2 -30 9.61 2.19 -10 2 -30 8.39 2.20 10 2 30 8.67 2.68 -11 -2 -30 1.84 1.70 11 -2 30 0.59 2.06 11 2 30 -1.52 1.79 -11 2 -30 1.03 1.84 12 -2 30 2.13 2.31 -12 -2 -30 -1.16 1.65 12 2 30 1.62 2.58 -12 2 -30 1.78 1.94 -13 -3 30 10.46 2.45 13 -3 -30 10.06 2.70 -13 3 30 12.02 2.40 13 3 -30 11.43 2.74 12 -3 -30 5.16 2.17 -12 -3 30 4.94 1.89 -12 3 30 9.13 2.29 12 3 -30 2.45 2.15 11 -3 -30 26.38 3.16 -11 -3 30 23.41 2.85 11 -3 -30 23.23 2.75 -11 3 30 24.81 2.98 11 3 -30 24.78 3.24 10 -3 -30 14.45 2.43 10 -3 -30 11.40 2.29 -10 -3 30 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0.41 1.78 3 -1 -46 6.51 2.33 2 -1 -46 66.90 4.52 1 -1 -46 1.62 2.07 1 1 -46 2.03 1.85 0 -1 -46 28.30 3.25 0 1 -46 29.10 3.21 2 -2 -46 3.66 2.10 1 -2 -46 25.88 3.35 0 -2 -46 0.02 1.87 0 -2 46 -1.93 1.68 0 2 -46 3.24 2.03 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 76264 _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a glass fibre in paratone oil' _olex2_submission_special_instructions 'No special instructions were received' #===END