data_n2880_b_sq_s _audit_creation_date 2013-09-10 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:59:47, GUI svn.r4466) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '3(C2 H4 Br2), C60 H42 N6 O12' _chemical_formula_sum 'C66 H54 Br6 N6 O12' _chemical_formula_weight 1602.61 _chemical_absolute_configuration ? _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' 'Br' 'Br' -0.6763 1.2805 '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' _space_group_crystal_system 'triclinic' _space_group_IT_number 1 _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 15.7472(10) _cell_length_b 16.1193(13) _cell_length_c 16.2046(12) _cell_angle_alpha 119.442(4) _cell_angle_beta 100.225(3) _cell_angle_gamma 92.957(4) _cell_volume 3478.6(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3922 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 64.47 _cell_measurement_theta_min 3.18 _exptl_absorpt_coefficient_mu 4.683 _exptl_absorpt_correction_T_max 0.752587 _exptl_absorpt_correction_T_min 0.396489 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. For component 1: wR2(int) was 0.1393 before and 0.1020 after correction. The Ratio of minimum to maximum transmission is 0.53. The \l/2 correction factor is Not present Final HKLF 4 output contains 29710 reflections, Rint = 0.0676 (11049 with I > 3sig(I), Rint = 0.0573) ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 1596 _exptl_crystal_size_max 0.245 _exptl_crystal_size_mid 0.076 _exptl_crystal_size_min 0.038 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI 0.0726 _diffrn_reflns_Laue_measured_fraction_full 0.839 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 10617 _diffrn_reflns_point_group_measured_fraction_full 0.420 _diffrn_reflns_point_group_measured_fraction_max 0.494 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 61.162 _diffrn_reflns_theta_min 2.890 _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.839 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'MX optics' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source microsource _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_number_gt 8891 _reflns_number_total 10617 _reflns_special_details ; Structure factors included contributions from the .fab file. _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 V7.23A (Bruker, 2005)' _computing_data_collection 'APEX2 V2.1-4 (Bruker, 2007)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ? _refine_diff_density_max 1.370 _refine_diff_density_min -0.862 _refine_diff_density_rms 0.196 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.15(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.278 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1641 _refine_ls_number_reflns 10617 _refine_ls_number_restraints 1584 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0968 _refine_ls_restrained_S_all 1.196 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2768 _refine_ls_wR_factor_ref 0.2928 _refine_special_details ; The crystal used for data collection was found to be non-merohedrally twinned with a final twin law determined by the integration program SAINT of 0.99975 -0.00075 -0.00118 / -0.00082 0.99765 -0.00465 / 0.00154 0.00476 1.00258. The twin fraction refined to 0.41(6). The program SQUEEZE (Platon) was used to provide a fixed solvent contribution to Fcalc to use in refinement against Fobs in order to treat additional disordered solvent molecules. Several similar distance restraints were used for C-Br distances in disordered solvents. Global rigid bond (DELU, 0.005 0.01) and similarity (SIMU, 0.01 0.02 1.7) restraints were used. ISOR restraints were applied to several atoms to keep their displacement parameters reasonable. See the embedded .res file for all refinement details. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 2. Restrained distances Br11-C131 \\sim Br2A-C32A \\sim Br12-C132 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C49) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 4. Others Sof(Br2A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H13C)=Sof(H13D)=1-FVAR(1) Sof(Br12)=Sof(H13A)=Sof(H13B)=Sof(C132)=Sof(H13E)=Sof(H13F)=FVAR(1) 5.a Ternary CH refined with riding coordinates: C15(H15), C20(H20), C35(H35), C40(H40), C55(H55), C60(H60), C75(H75), C80(H80), C94(H94), C99(H99), C114(H114), C119(H119) 5.b Secondary CH2 refined with riding coordinates: C121(H12A,H12B), C122(H12C,H12D), C32A(H32A,H32B), C131(H13C,H13D), C131(H13A, H13B), C132(H13E,H13F), C123(H12E,H12F), C124(H12G,H12H), C125(H12I,H12J), C126(H12K,H12L), C127(H12M,H12N), C128(H12O,H12P), C129(H12Q,H12R), C130(H13G, H13H), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C76(H76A,H76B), C77(H77A, H77B), C78(H78A,H78B), C79(H79A,H79B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C115(H11A,H11B), C116(H11C,H11D), C117(H11E, H11F), C118(H11G,H11H) 5.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C9(H9), C10(H10), C23(H23), C24(H24), C29(H29), C30(H30), C43(H43), C44(H44), C49(H49), C50(H50), C63(H63), C64(H64), C69(H69), C70(H70), C83(H83), C84(H84), C89(H89), C90(H90), C102(H102), C103(H103), C108(H108), C109(H109) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _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 Br1 Br -0.49023(15) -0.9893(2) -0.9581(2) 0.0802(7) Uani 1 1 d . U . . . Br2 Br -0.21660(16) -0.9850(2) -1.0199(3) 0.0863(8) Uani 1 1 d . U . . . C121 C -0.3699(16) -0.946(2) -0.956(2) 0.078(6) Uani 1 1 d . U . . . H12A H -0.3692 -0.8971 -0.9762 0.094 Uiso 1 1 calc R U . . . H12B H -0.3318 -0.9168 -0.8893 0.094 Uiso 1 1 calc R U . . . C122 C -0.3423(16) -1.027(2) -1.020(2) 0.084(6) Uani 1 1 d . U . . . H12C H -0.3807 -1.0562 -1.0860 0.101 Uiso 1 1 calc R U . . . H12D H -0.3433 -1.0757 -0.9992 0.101 Uiso 1 1 calc R U . . . Br2A Br 0.0574(5) -0.6672(6) -1.2581(7) 0.105(3) Uani 0.446(9) 1 d D U P A 2 Br11 Br 0.25485(15) -0.54455(18) -1.2454(2) 0.0744(7) Uani 1 1 d D U . . . Br12 Br 0.1204(3) -0.6425(3) -1.1490(4) 0.0761(18) Uani 0.554(9) 1 d D U P A 1 C32A C 0.090(3) -0.549(2) -1.200(3) 0.061(7) Uani 0.446(9) 1 d D U P A 2 H32A H 0.0492 -0.5245 -1.2333 0.073 Uiso 0.446(9) 1 calc R U P A 2 H32B H 0.0799 -0.5235 -1.1343 0.073 Uiso 0.446(9) 1 calc R U P A 2 C131 C 0.1722(19) -0.504(2) -1.187(3) 0.101(6) Uani 1 1 d D U . . . H13C H 0.1998 -0.4790 -1.1177 0.121 Uiso 0.446(9) 1 calc R U P A 2 H13D H 0.1614 -0.4471 -1.1925 0.121 Uiso 0.446(9) 1 calc R U P A 2 H13A H 0.1874 -0.4335 -1.1439 0.121 Uiso 0.554(9) 1 calc R U P A 1 H13B H 0.1185 -0.5177 -1.2369 0.121 Uiso 0.554(9) 1 calc R U P A 1 C132 C 0.156(5) -0.539(3) -1.140(5) 0.113(13) Uani 0.554(9) 1 d D U P A 1 H13E H 0.1155 -0.4971 -1.1046 0.136 Uiso 0.554(9) 1 calc R U P A 1 H13F H 0.2118 -0.5168 -1.0899 0.136 Uiso 0.554(9) 1 calc R U P A 1 Br3 Br 0.29183(15) -0.9721(2) -0.9879(2) 0.0789(7) Uani 1 1 d . U . . . Br4 Br -0.00266(15) -1.0188(2) -1.0068(2) 0.0804(7) Uani 1 1 d . U . . . C123 C 0.1797(18) -0.970(2) -0.952(3) 0.092(6) Uani 1 1 d . U . . . H12E H 0.1750 -1.0104 -0.9227 0.110 Uiso 1 1 calc R U . . . H12F H 0.1747 -0.9030 -0.9043 0.110 Uiso 1 1 calc R U . . . C124 C 0.112(2) -1.006(3) -1.038(3) 0.114(10) Uani 1 1 d . U . . . H12G H 0.1209 -1.0698 -1.0891 0.137 Uiso 1 1 calc R U . . . H12H H 0.1124 -0.9614 -1.0637 0.137 Uiso 1 1 calc R U . . . Br5 Br -0.05383(14) -1.20174(18) -0.67229(17) 0.0688(6) Uani 1 1 d . U . . . Br6 Br 0.23910(15) -1.1049(2) -0.5203(2) 0.0781(7) Uani 1 1 d . U . . . C125 C 0.0742(15) -1.153(2) -0.635(2) 0.086(7) Uani 1 1 d . U . . . H12I H 0.1006 -1.1898 -0.6909 0.104 Uiso 1 1 calc R U . . . H12J H 0.0840 -1.0840 -0.6159 0.104 Uiso 1 1 calc R U . . . C126 C 0.1141(15) -1.164(2) -0.555(2) 0.085(7) Uani 1 1 d . U . . . H12K H 0.1089 -1.2327 -0.5741 0.102 Uiso 1 1 calc R U . . . H12L H 0.0866 -1.1294 -0.4990 0.102 Uiso 1 1 calc R U . . . Br7 Br -0.52857(18) -0.65355(15) -1.42220(19) 0.0792(7) Uani 1 1 d . U . . . Br8 Br -0.40014(15) -0.68151(18) -1.2312(2) 0.0734(6) Uani 1 1 d . U . . . C127 C -0.4508(18) -0.5526(15) -1.3035(17) 0.070(5) Uani 1 1 d . U . . . H12M H -0.3909 -0.5505 -1.3140 0.083 Uiso 1 1 calc R U . . . H12N H -0.4691 -0.4897 -1.2882 0.083 Uiso 1 1 calc R U . . . C128 C -0.4494(15) -0.5666(15) -1.2168(17) 0.064(4) Uani 1 1 d . U . . . H12O H -0.5099 -0.5724 -1.2087 0.077 Uiso 1 1 calc R U . . . H12P H -0.4145 -0.5088 -1.1571 0.077 Uiso 1 1 calc R U . . . Br9 Br 0.06122(15) -0.8771(3) -1.4741(2) 0.0903(9) Uani 1 1 d . U . . . Br10 Br 0.35256(13) -0.79169(17) -1.31779(16) 0.0628(5) Uani 1 1 d . U . . . C129 C 0.1896(13) -0.8302(15) -1.4425(16) 0.054(4) Uani 1 1 d . U . . . H12Q H 0.2161 -0.8744 -1.4957 0.065 Uiso 1 1 calc R U . . . H12R H 0.1998 -0.7649 -1.4336 0.065 Uiso 1 1 calc R U . . . C130 C 0.2295(13) -0.8280(17) -1.3469(17) 0.062(4) Uani 1 1 d . U . . . H13G H 0.2154 -0.8925 -1.3548 0.075 Uiso 1 1 calc R U . . . H13H H 0.2052 -0.7809 -1.2931 0.075 Uiso 1 1 calc R U . . . O1 O 0.0829(7) -0.6574(10) -0.7229(10) 0.057(3) Uani 1 1 d . U . . . O2 O 0.0093(8) -0.8711(11) -1.2311(10) 0.065(4) Uani 1 1 d . U . . . O3 O -0.2806(7) -0.8478(8) -1.2506(9) 0.046(3) Uani 1 1 d . U . . . O4 O -0.2035(8) -0.6267(9) -0.7385(10) 0.052(3) Uani 1 1 d . U . . . O5 O -0.0586(7) -1.0842(10) -1.3863(10) 0.051(3) Uani 1 1 d . U . . . O6 O 0.0155(7) -1.3577(9) -1.1590(10) 0.046(3) Uani 1 1 d . U . . . O7 O -0.2738(8) -1.3933(10) -1.1659(11) 0.057(3) Uani 1 1 d . U . . . O8 O -0.3360(7) -1.0732(9) -1.3388(9) 0.046(3) Uani 1 1 d . U . . . O9 O 0.0314(8) -1.2767(9) -0.9319(9) 0.053(3) Uani 1 1 d . U . . . O10 O 0.1248(7) -0.7741(8) -0.6131(9) 0.048(3) Uani 1 1 d . U . . . O11 O -0.1647(7) -0.7598(8) -0.6381(10) 0.048(3) Uani 1 1 d . U . . . O12 O -0.2592(8) -1.2659(10) -0.9387(15) 0.091(6) Uani 1 1 d . U . . . N1 N -0.0626(8) -0.6522(10) -0.7298(11) 0.042(3) Uani 1 1 d . U . . . N2 N -0.1364(8) -0.8655(9) -1.2444(10) 0.039(2) Uani 1 1 d . U . . . N3 N -0.1942(8) -1.0728(9) -1.3584(9) 0.035(2) Uani 1 1 d . U . . . N4 N -0.1266(8) -1.3653(9) -1.1495(10) 0.035(2) Uani 1 1 d . U . . . N5 N -0.1145(8) -1.2734(10) -0.9415(10) 0.038(3) Uani 1 1 d . U . . . N6 N -0.0207(8) -0.7639(9) -0.6383(10) 0.037(3) Uani 1 1 d . U . . . C1 C 0.0121(10) -0.6753(11) -0.7705(13) 0.041(3) Uani 1 1 d . U . . . C2 C -0.0078(10) -0.7191(13) -0.8812(14) 0.046(3) Uani 1 1 d . U . . . C3 C 0.0616(11) -0.7438(16) -0.9248(15) 0.056(5) Uani 1 1 d . U . . . H3 H 0.1189 -0.7328 -0.8868 0.067 Uiso 1 1 calc R U . . . C4 C 0.0465(10) -0.7858(13) -1.0271(14) 0.047(4) Uani 1 1 d . U . . . H4 H 0.0938 -0.8035 -1.0581 0.056 Uiso 1 1 calc R U . . . C5 C -0.0344(10) -0.8007(11) -1.0803(13) 0.040(3) Uani 1 1 d . U . . . C6 C -0.0527(11) -0.8504(13) -1.1918(14) 0.049(3) Uani 1 1 d . U . . . C7 C -0.2059(10) -0.8362(10) -1.1994(12) 0.038(3) Uani 1 1 d . U . . . C8 C -0.1921(10) -0.7876(10) -1.0917(12) 0.036(3) Uani 1 1 d . U . . . C9 C -0.2592(9) -0.7531(10) -1.0478(12) 0.036(3) Uani 1 1 d . U . . . H9 H -0.3154 -0.7594 -1.0852 0.043 Uiso 1 1 calc R U . . . C10 C -0.2420(9) -0.7068(11) -0.9433(13) 0.039(3) Uani 1 1 d . U . . . H10 H -0.2864 -0.6782 -0.9108 0.047 Uiso 1 1 calc R U . . . C11 C -0.1623(9) -0.7036(10) -0.8897(13) 0.037(3) Uani 1 1 d . U . . . C12 C -0.1448(10) -0.6582(11) -0.7814(13) 0.041(3) Uani 1 1 d . U . . . C13 C -0.0933(10) -0.7341(12) -0.9344(14) 0.044(3) Uani 1 1 d . U . . . C14 C -0.1072(10) -0.7774(11) -1.0379(13) 0.039(3) Uani 1 1 d . U . . . C15 C -0.1504(10) -0.9178(11) -1.3516(12) 0.041(3) Uani 1 1 d . U . . . H15 H -0.0927 -0.9358 -1.3662 0.049 Uiso 1 1 calc R U . . . C16 C -0.1761(11) -0.8560(13) -1.3953(14) 0.048(3) Uani 1 1 d . U . . . H16A H -0.1314 -0.7974 -1.3641 0.058 Uiso 1 1 calc R U . . . H16B H -0.2324 -0.8351 -1.3809 0.058 Uiso 1 1 calc R U . . . C17 C -0.1855(12) -0.9101(16) -1.5082(15) 0.056(4) Uani 1 1 d . U . . . H17A H -0.2108 -0.8705 -1.5345 0.067 Uiso 1 1 calc R U . . . H17B H -0.1271 -0.9197 -1.5226 0.067 Uiso 1 1 calc R U . . . C18 C -0.2434(11) -1.0060(14) -1.5559(14) 0.049(3) Uani 1 1 d . U . . . H18A H -0.3041 -0.9952 -1.5511 0.059 Uiso 1 1 calc R U . . . H18B H -0.2430 -1.0422 -1.6260 0.059 Uiso 1 1 calc R U . . . C19 C -0.2166(10) -1.0646(13) -1.5126(13) 0.044(3) Uani 1 1 d . U . . . H19A H -0.1577 -1.0799 -1.5217 0.053 Uiso 1 1 calc R U . . . H19B H -0.2579 -1.1262 -1.5462 0.053 Uiso 1 1 calc R U . . . C20 C -0.2151(11) -1.0115(12) -1.4047(12) 0.043(3) Uani 1 1 d . U . . . H20 H -0.2746 -0.9947 -1.3974 0.051 Uiso 1 1 calc R U . . . C21 C -0.1136(9) -1.1047(10) -1.3522(10) 0.031(2) Uani 1 1 d . U . . . C22 C -0.1018(8) -1.1639(11) -1.3085(12) 0.034(3) Uani 1 1 d . U . . . C23 C -0.0206(8) -1.1916(10) -1.2944(11) 0.030(3) Uani 1 1 d . U . . . H23 H 0.0255 -1.1735 -1.3161 0.036 Uiso 1 1 calc R U . . . C24 C -0.0062(9) -1.2462(12) -1.2484(13) 0.038(3) Uani 1 1 d . U . . . H24 H 0.0506 -1.2606 -1.2353 0.046 Uiso 1 1 calc R U . . . C25 C -0.0722(9) -1.2785(11) -1.2224(12) 0.035(3) Uani 1 1 d . U . . . C26 C -0.0580(10) -1.3373(12) -1.1764(13) 0.042(3) Uani 1 1 d . U . . . C27 C -0.2150(11) -1.3579(12) -1.1761(13) 0.042(3) Uani 1 1 d . U . . . C28 C -0.2296(10) -1.2904(13) -1.2194(15) 0.046(4) Uani 1 1 d . U . . . C29 C -0.3093(10) -1.2707(13) -1.2403(14) 0.046(4) Uani 1 1 d . U . . . H29 H -0.3575 -1.2986 -1.2293 0.055 Uiso 1 1 calc R U . . . C30 C -0.3230(9) -1.2106(12) -1.2777(14) 0.043(3) Uani 1 1 d . U . . . H30 H -0.3800 -1.1966 -1.2905 0.051 Uiso 1 1 calc R U . . . C31 C -0.2543(9) -1.1704(12) -1.2968(13) 0.040(3) Uani 1 1 d . U . . . C32 C -0.2641(9) -1.1030(11) -1.3320(12) 0.038(3) Uani 1 1 d . U . . . C33 C -0.1685(9) -1.1951(11) -1.2789(12) 0.034(3) Uani 1 1 d . U . . . C34 C -0.1591(9) -1.2547(11) -1.2390(12) 0.035(3) Uani 1 1 d . U . . . C35 C -0.1090(11) -1.4233(11) -1.0997(13) 0.042(3) Uani 1 1 d . U . . . H35 H -0.0440 -1.4170 -1.0808 0.050 Uiso 1 1 calc R U . . . C36 C -0.1430(13) -1.5296(13) -1.1633(15) 0.051(4) Uani 1 1 d . U . . . H36A H -0.1201 -1.5558 -1.2229 0.061 Uiso 1 1 calc R U . . . H36B H -0.2076 -1.5398 -1.1833 0.061 Uiso 1 1 calc R U . . . C37 C -0.1158(12) -1.5835(12) -1.1097(15) 0.051(4) Uani 1 1 d . U . . . H37A H -0.1448 -1.6517 -1.1505 0.061 Uiso 1 1 calc R U . . . H37B H -0.0519 -1.5827 -1.0999 0.061 Uiso 1 1 calc R U . . . C38 C -0.1395(13) -1.5395(13) -1.0123(14) 0.054(4) Uani 1 1 d . U . . . H38A H -0.1154 -1.5726 -0.9778 0.065 Uiso 1 1 calc R U . . . H38B H -0.2040 -1.5503 -1.0229 0.065 Uiso 1 1 calc R U . . . C39 C -0.1049(11) -1.4299(13) -0.9472(14) 0.046(3) Uani 1 1 d . U . . . H39A H -0.1252 -1.4032 -0.8860 0.055 Uiso 1 1 calc R U . . . H39B H -0.0401 -1.4182 -0.9305 0.055 Uiso 1 1 calc R U . . . C40 C -0.1401(9) -1.3813(11) -1.0049(12) 0.039(3) Uani 1 1 d . U . . . H40 H -0.2054 -1.3965 -1.0223 0.047 Uiso 1 1 calc R U . . . C41 C -0.0282(10) -1.2310(12) -0.9067(13) 0.044(4) Uani 1 1 d . U . . . C42 C -0.0050(10) -1.1225(13) -0.8382(14) 0.045(4) Uani 1 1 d . U . . . C43 C 0.0777(10) -1.0745(12) -0.7973(13) 0.039(3) Uani 1 1 d . U . . . H43 H 0.1248 -1.1099 -0.8110 0.046 Uiso 1 1 calc R U . . . C44 C 0.0957(11) -0.9781(13) -0.7377(15) 0.050(4) Uani 1 1 d . U . . . H44 H 0.1551 -0.9477 -0.7100 0.060 Uiso 1 1 calc R U . . . C45 C 0.0324(10) -0.9239(11) -0.7165(12) 0.038(3) Uani 1 1 d . U . . . C46 C 0.0524(10) -0.8162(11) -0.6512(12) 0.037(3) Uani 1 1 d . U . . . C47 C -0.1066(9) -0.8087(11) -0.6639(12) 0.035(3) Uani 1 1 d . U . . . C48 C -0.1290(9) -0.9150(12) -0.7266(12) 0.036(3) Uani 1 1 d . U . . . C49 C -0.2105(9) -0.9646(10) -0.7587(11) 0.032(3) Uani 1 1 d . U . . . H49 H -0.2575 -0.9298 -0.7418 0.039 Uiso 1 1 calc R U . . . C50 C -0.2285(10) -1.0618(12) -0.8136(13) 0.042(4) Uani 1 1 d . U . . . H50 H -0.2864 -1.0932 -0.8281 0.050 Uiso 1 1 calc R U . . . C51 C -0.1648(9) -1.1173(12) -0.8498(13) 0.040(3) Uani 1 1 d . U . . . C52 C -0.1831(10) -1.2188(14) -0.9110(16) 0.055(5) Uani 1 1 d . U . . . C53 C -0.0775(9) -1.0711(11) -0.8154(11) 0.032(3) Uani 1 1 d . U . . . C54 C -0.0594(10) -0.9676(12) -0.7555(12) 0.038(3) Uani 1 1 d . U . . . C55 C 0.0015(10) -0.6586(11) -0.5800(12) 0.039(3) Uani 1 1 d . U . . . H55 H 0.0646 -0.6419 -0.5765 0.047 Uiso 1 1 calc R U . . . C56 C -0.0077(11) -0.6170(12) -0.4748(13) 0.047(3) Uani 1 1 d . U . . . H56A H 0.0218 -0.6527 -0.4459 0.056 Uiso 1 1 calc R U . . . H56B H -0.0702 -0.6227 -0.4732 0.056 Uiso 1 1 calc R U . . . C57 C 0.0356(12) -0.5091(12) -0.4165(14) 0.049(4) Uani 1 1 d . U . . . H57A H 0.0987 -0.5046 -0.4154 0.059 Uiso 1 1 calc R U . . . H57B H 0.0295 -0.4798 -0.3484 0.059 Uiso 1 1 calc R U . . . C58 C -0.0077(12) -0.4513(13) -0.4630(15) 0.053(4) Uani 1 1 d . U . . . H58A H -0.0688 -0.4481 -0.4558 0.064 Uiso 1 1 calc R U . . . H58B H 0.0245 -0.3844 -0.4275 0.064 Uiso 1 1 calc R U . . . C59 C -0.0072(11) -0.4962(12) -0.5667(14) 0.048(3) Uani 1 1 d . U . . . H59A H 0.0538 -0.4903 -0.5736 0.058 Uiso 1 1 calc R U . . . H59B H -0.0405 -0.4622 -0.5952 0.058 Uiso 1 1 calc R U . . . C60 C -0.0494(11) -0.6064(12) -0.6235(13) 0.044(3) Uani 1 1 d . U . . . H60 H -0.1089 -0.6086 -0.6104 0.053 Uiso 1 1 calc R U . . . O13 O -0.7733(9) -0.7320(11) -1.0776(14) 0.084(6) Uani 1 1 d . U . . . O14 O -0.8161(7) -1.2340(8) -1.3917(9) 0.043(2) Uani 1 1 d . U . . . O15 O -0.5207(8) -1.2071(9) -1.3492(11) 0.056(3) Uani 1 1 d . U . . . O16 O -0.4755(7) -0.7064(8) -1.0314(10) 0.048(3) Uani 1 1 d . U . . . O17 O -0.8192(7) -1.3191(9) -1.2584(9) 0.052(3) Uani 1 1 d . U . . . O18 O -0.6919(7) -1.1154(10) -0.7518(9) 0.051(3) Uani 1 1 d . U . . . O19 O -0.4100(7) -1.1523(9) -0.7749(9) 0.050(3) Uani 1 1 d . U . . . O20 O -0.5408(7) -1.3601(9) -1.2866(9) 0.049(3) Uani 1 1 d . U . . . O21 O -0.6875(6) -0.8982(8) -0.6177(8) 0.041(2) Uani 1 1 d . U . . . O22 O -0.7006(7) -0.6172(9) -0.8427(9) 0.046(3) Uani 1 1 d . U . . . O23 O -0.4039(8) -0.5932(12) -0.8046(13) 0.066(4) Uani 1 1 d . U . . . O24 O -0.4002(7) -0.9155(8) -0.6292(9) 0.045(3) Uani 1 1 d . U . . . N7 N -0.6226(9) -0.7164(10) -1.0464(11) 0.043(3) Uani 1 1 d . U . . . N8 N -0.6664(8) -1.2235(10) -1.3663(10) 0.039(3) Uani 1 1 d . U . . . N9 N -0.6804(8) -1.3377(9) -1.2742(10) 0.039(2) Uani 1 1 d . U . . . N10 N -0.5489(8) -1.1234(9) -0.7611(10) 0.036(2) Uani 1 1 d . U . . . N11 N -0.5469(8) -0.9165(10) -0.6299(11) 0.041(3) Uani 1 1 d . U . . . N12 N -0.5522(8) -0.6130(9) -0.8342(10) 0.040(3) Uani 1 1 d . U . . . C01V C -0.5945(11) -1.3335(12) -1.2366(13) 0.044(3) Uani 1 1 d . U . . . C61 C -0.7076(10) -0.7721(12) -1.0911(14) 0.046(4) Uani 1 1 d . U . . . C62 C -0.7163(11) -0.8743(13) -1.1556(14) 0.046(4) Uani 1 1 d . U . . . C63 C -0.7997(11) -0.9319(14) -1.2049(14) 0.049(4) Uani 1 1 d . U . . . H63 H -0.8513 -0.9037 -1.1963 0.059 Uiso 1 1 calc R U . . . C64 C -0.8048(10) -1.0315(12) -1.2666(13) 0.041(3) Uani 1 1 d . U . . . H64 H -0.8613 -1.0695 -1.2973 0.050 Uiso 1 1 calc R U . . . C65 C -0.7338(9) -1.0783(11) -1.2861(11) 0.032(3) Uani 1 1 d . U . . . C66 C -0.7438(10) -1.1834(12) -1.3535(13) 0.043(3) Uani 1 1 d . U . . . C67 C -0.5829(10) -1.1675(12) -1.3292(14) 0.045(4) Uani 1 1 d . U . . . C68 C -0.5750(10) -1.0620(13) -1.2614(13) 0.044(3) Uani 1 1 d . U . . . C69 C -0.4922(10) -1.0062(12) -1.2212(13) 0.040(3) Uani 1 1 d . U . . . H69 H -0.4418 -1.0354 -1.2360 0.049 Uiso 1 1 calc R U . . . C70 C -0.4837(10) -0.9028(12) -1.1563(14) 0.046(4) Uani 1 1 d . U . . . H70 H -0.4281 -0.8627 -1.1301 0.055 Uiso 1 1 calc R U . . . C71 C -0.5576(9) -0.8641(11) -1.1336(12) 0.034(3) Uani 1 1 d . U . . . C72 C -0.5458(9) -0.7530(11) -1.0627(13) 0.040(3) Uani 1 1 d . U . . . C73 C -0.6390(9) -0.9213(12) -1.1755(12) 0.037(3) Uani 1 1 d . U . . . C74 C -0.6526(9) -1.0201(11) -1.2402(11) 0.032(3) Uani 1 1 d . U . . . C75 C -0.6701(11) -1.3302(12) -1.4223(13) 0.045(3) Uani 1 1 d . U . . . H75 H -0.6083 -1.3425 -1.4187 0.055 Uiso 1 1 calc R U . . . C76 C -0.7148(13) -1.3732(15) -1.5335(14) 0.056(4) Uani 1 1 d . U . . . H76A H -0.7768 -1.3642 -1.5410 0.068 Uiso 1 1 calc R U . . . H76B H -0.6846 -1.3398 -1.5602 0.068 Uiso 1 1 calc R U . . . C77 C -0.7086(12) -1.4817(14) -1.5884(15) 0.058(4) Uani 1 1 d . U . . . H77A H -0.7403 -1.5109 -1.6573 0.069 Uiso 1 1 calc R U . . . H77B H -0.6465 -1.4893 -1.5871 0.069 Uiso 1 1 calc R U . . . C78 C -0.7457(11) -1.5345(13) -1.5454(14) 0.054(4) Uani 1 1 d . U . . . H78A H -0.7369 -1.6027 -1.5806 0.065 Uiso 1 1 calc R U . . . H78B H -0.8094 -1.5336 -1.5535 0.065 Uiso 1 1 calc R U . . . C79 C -0.7031(11) -1.4894(12) -1.4387(14) 0.050(4) Uani 1 1 d . U . . . H79A H -0.6403 -1.4954 -1.4309 0.060 Uiso 1 1 calc R U . . . H79B H -0.7306 -1.5243 -1.4116 0.060 Uiso 1 1 calc R U . . . C80 C -0.7126(10) -1.3821(11) -1.3821(12) 0.043(3) Uani 1 1 d . U . . . H80 H -0.7765 -1.3787 -1.3950 0.052 Uiso 1 1 calc R U . . . C81 C -0.7470(10) -1.3109(12) -1.2211(13) 0.040(3) Uani 1 1 d . U . . . C82 C -0.7167(10) -1.2668(11) -1.1104(13) 0.038(3) Uani 1 1 d . U . . . C83 C -0.7800(11) -1.2459(13) -1.0602(14) 0.049(4) Uani 1 1 d . U . . . H83 H -0.8400 -1.2592 -1.0919 0.059 Uiso 1 1 calc R U . . . C84 C -0.7514(10) -1.2015(13) -0.9541(13) 0.046(4) Uani 1 1 d . U . . . H84 H -0.7935 -1.1831 -0.9156 0.055 Uiso 1 1 calc R U . . . C85 C -0.6649(10) -1.1863(11) -0.9099(13) 0.038(3) Uani 1 1 d . U . . . C86 C -0.6381(10) -1.1405(13) -0.8033(14) 0.046(3) Uani 1 1 d . U . . . C87 C -0.4829(9) -1.1600(11) -0.8130(12) 0.038(3) Uani 1 1 d . U . . . C88 C -0.5153(9) -1.2086(12) -0.9239(12) 0.039(3) Uani 1 1 d . U . . . C89 C -0.4544(9) -1.2452(11) -0.9819(13) 0.037(3) Uani 1 1 d . U . . . H89 H -0.3957 -1.2431 -0.9529 0.044 Uiso 1 1 calc R U . . . C90 C -0.4823(10) -1.2857(12) -1.0852(13) 0.042(3) Uani 1 1 d . U . . . H90 H -0.4415 -1.3101 -1.1248 0.050 Uiso 1 1 calc R U . . . C91 C -0.5656(10) -1.2896(11) -1.1266(13) 0.041(3) Uani 1 1 d . U . . . C92 C -0.6301(9) -1.2579(10) -1.0674(12) 0.035(3) Uani 1 1 d . U . . . C93 C -0.6024(10) -1.2152(12) -0.9646(13) 0.041(3) Uani 1 1 d . U . . . C94 C -0.5167(11) -1.0777(12) -0.6514(13) 0.046(3) Uani 1 1 d . U . . . H94 H -0.4515 -1.0635 -0.6373 0.055 Uiso 1 1 calc R U . . . C95 C -0.5369(11) -1.1477(12) -0.6194(13) 0.044(3) Uani 1 1 d . U . . . H95A H -0.5165 -1.2091 -0.6595 0.053 Uiso 1 1 calc R U . . . H95B H -0.6007 -1.1614 -0.6275 0.053 Uiso 1 1 calc R U . . . C96 C -0.4872(12) -1.1001(13) -0.5055(13) 0.049(4) Uani 1 1 d . U . . . H96A H -0.5050 -1.1416 -0.4803 0.058 Uiso 1 1 calc R U . . . H96B H -0.4231 -1.0950 -0.4988 0.058 Uiso 1 1 calc R U . . . C97 C -0.5111(12) -1.0000(13) -0.4471(13) 0.048(4) Uani 1 1 d . U . . . H97A H -0.4761 -0.9687 -0.3792 0.058 Uiso 1 1 calc R U . . . H97B H -0.5735 -1.0074 -0.4454 0.058 Uiso 1 1 calc R U . . . C98 C -0.4963(10) -0.9334(12) -0.4875(12) 0.040(3) Uani 1 1 d . U . . . H98A H -0.5155 -0.8711 -0.4476 0.048 Uiso 1 1 calc R U . . . H98B H -0.4332 -0.9203 -0.4837 0.048 Uiso 1 1 calc R U . . . C99 C -0.5470(10) -0.9799(12) -0.5921(13) 0.041(3) Uani 1 1 d . U . . . H99 H -0.6093 -0.9958 -0.5920 0.049 Uiso 1 1 calc R U . . . C100 C -0.6249(9) -0.8789(11) -0.6438(12) 0.039(3) Uani 1 1 d . U . . . C101 C -0.6266(9) -0.8164(11) -0.6888(12) 0.035(3) Uani 1 1 d . U . . . C102 C -0.7009(9) -0.7829(11) -0.7097(12) 0.038(3) Uani 1 1 d . U . . . H102 H -0.7526 -0.7981 -0.6940 0.045 Uiso 1 1 calc R U . . . C103 C -0.7021(9) -0.7302(10) -0.7510(12) 0.036(3) Uani 1 1 d . U . . . H103 H -0.7559 -0.7108 -0.7659 0.043 Uiso 1 1 calc R U . . . C104 C -0.6299(9) -0.7007(11) -0.7745(12) 0.038(3) Uani 1 1 d . U . . . C105 C -0.6341(11) -0.6428(12) -0.8183(13) 0.044(3) Uani 1 1 d . U . . . C106 C -0.4738(10) -0.6329(12) -0.7974(13) 0.043(3) Uani 1 1 d . U . . . C107 C -0.4720(9) -0.6941(10) -0.7578(11) 0.034(3) Uani 1 1 d . U . . . C108 C -0.3914(10) -0.7212(12) -0.7259(14) 0.043(3) Uani 1 1 d . U . . . H108 H -0.3376 -0.6962 -0.7305 0.052 Uiso 1 1 calc R U . . . C109 C -0.3914(9) -0.7805(12) -0.6902(13) 0.043(3) Uani 1 1 d . U . . . H109 H -0.3380 -0.7983 -0.6713 0.051 Uiso 1 1 calc R U . . . C110 C -0.4664(9) -0.8152(11) -0.6808(12) 0.038(3) Uani 1 1 d . U . . . C111 C -0.4677(10) -0.8847(12) -0.6435(13) 0.043(3) Uani 1 1 d . U . . . C112 C -0.5483(9) -0.7887(11) -0.7062(12) 0.036(3) Uani 1 1 d . U . . . C113 C -0.5502(9) -0.7300(9) -0.7448(11) 0.032(3) Uani 1 1 d . U . . . C114 C -0.5545(10) -0.5621(12) -0.8886(14) 0.044(3) Uani 1 1 d . U . . . H114 H -0.4949 -0.5593 -0.9015 0.053 Uiso 1 1 calc R U . . . C115 C -0.5660(12) -0.4570(13) -0.8251(15) 0.050(3) Uani 1 1 d . U . . . H11A H -0.5223 -0.4263 -0.7620 0.060 Uiso 1 1 calc R U . . . H11B H -0.6251 -0.4546 -0.8118 0.060 Uiso 1 1 calc R U . . . C116 C -0.5539(13) -0.4025(14) -0.8787(15) 0.054(4) Uani 1 1 d . U . . . H11C H -0.5705 -0.3379 -0.8424 0.065 Uiso 1 1 calc R U . . . H11D H -0.4912 -0.3930 -0.8783 0.065 Uiso 1 1 calc R U . . . C117 C -0.6073(12) -0.4534(13) -0.9846(15) 0.052(4) Uani 1 1 d . U . . . H11E H -0.5879 -0.4206 -1.0177 0.062 Uiso 1 1 calc R U . . . H11F H -0.6699 -0.4491 -0.9854 0.062 Uiso 1 1 calc R U . . . C118 C -0.5960(13) -0.5609(13) -1.0403(15) 0.052(4) Uani 1 1 d . U . . . H11G H -0.6346 -0.5937 -1.1067 0.062 Uiso 1 1 calc R U . . . H11H H -0.5348 -0.5654 -1.0467 0.062 Uiso 1 1 calc R U . . . C119 C -0.6182(10) -0.6095(11) -0.9877(13) 0.043(3) Uani 1 1 d . U . . . H119 H -0.6777 -0.5971 -0.9760 0.051 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0404(12) 0.0967(17) 0.117(2) 0.0611(16) 0.0268(12) 0.0214(11) Br2 0.0385(12) 0.1081(19) 0.134(2) 0.0743(19) 0.0290(13) 0.0235(12) C121 0.047(9) 0.091(11) 0.120(15) 0.069(11) 0.023(8) 0.027(7) C122 0.047(9) 0.108(12) 0.110(14) 0.066(11) 0.014(8) 0.028(8) Br2A 0.063(4) 0.104(5) 0.135(6) 0.050(4) 0.027(4) 0.016(3) Br11 0.0498(13) 0.0917(15) 0.1067(18) 0.0680(15) 0.0174(12) 0.0248(11) Br12 0.067(3) 0.089(3) 0.116(4) 0.074(3) 0.044(3) 0.043(2) C32A 0.054(11) 0.101(11) 0.068(16) 0.074(10) 0.005(9) 0.028(8) C131 0.072(10) 0.114(12) 0.141(15) 0.082(11) 0.028(10) 0.019(8) C132 0.12(3) 0.104(14) 0.15(2) 0.079(14) 0.06(2) 0.039(14) Br3 0.0359(12) 0.0967(17) 0.112(2) 0.0580(16) 0.0186(12) 0.0151(11) Br4 0.0354(12) 0.1032(18) 0.1093(19) 0.0577(16) 0.0190(12) 0.0188(11) C123 0.063(9) 0.083(14) 0.147(15) 0.069(13) 0.027(8) 0.027(8) C124 0.056(9) 0.16(3) 0.145(16) 0.084(15) 0.029(8) 0.022(9) Br5 0.0363(11) 0.0851(15) 0.0734(14) 0.0314(12) 0.0123(9) 0.0164(10) Br6 0.0395(12) 0.1128(19) 0.0863(16) 0.0556(15) 0.0109(11) 0.0064(11) C125 0.032(8) 0.118(18) 0.112(14) 0.066(14) 0.002(7) 0.009(8) C126 0.032(8) 0.120(18) 0.112(14) 0.069(14) 0.006(7) 0.005(8) Br7 0.0840(17) 0.0552(11) 0.0855(15) 0.0335(11) -0.0056(13) 0.0210(11) Br8 0.0500(12) 0.0784(13) 0.1052(18) 0.0609(13) 0.0046(11) 0.0114(10) C127 0.080(13) 0.055(9) 0.076(8) 0.034(7) 0.019(7) 0.022(8) C128 0.055(11) 0.057(8) 0.086(9) 0.040(7) 0.014(8) 0.012(8) Br9 0.0302(11) 0.157(3) 0.112(2) 0.092(2) 0.0090(12) 0.0085(13) Br10 0.0337(10) 0.0850(14) 0.0713(13) 0.0394(11) 0.0156(9) 0.0163(9) C129 0.039(7) 0.060(9) 0.070(9) 0.036(8) 0.019(6) 0.024(6) C130 0.038(7) 0.078(12) 0.082(9) 0.045(9) 0.020(6) 0.026(7) O1 0.017(4) 0.082(8) 0.070(7) 0.039(6) 0.006(4) 0.015(4) O2 0.026(5) 0.083(9) 0.065(7) 0.022(6) 0.010(5) 0.017(5) O3 0.024(4) 0.043(5) 0.068(6) 0.031(5) -0.003(4) 0.003(4) O4 0.023(5) 0.068(7) 0.075(7) 0.039(6) 0.019(5) 0.020(5) O5 0.020(5) 0.077(8) 0.082(8) 0.056(7) 0.020(5) 0.025(5) O6 0.013(4) 0.058(6) 0.078(8) 0.042(6) 0.008(4) 0.008(4) O7 0.021(5) 0.082(8) 0.102(10) 0.071(8) 0.016(5) 0.019(5) O8 0.013(4) 0.070(7) 0.076(8) 0.051(6) 0.012(4) 0.022(4) O9 0.030(5) 0.052(6) 0.059(7) 0.014(5) 0.013(5) 0.018(4) O10 0.019(4) 0.047(5) 0.067(7) 0.022(5) 0.004(4) 0.010(4) O11 0.021(5) 0.052(6) 0.072(7) 0.029(5) 0.014(5) 0.017(4) O12 0.014(5) 0.060(7) 0.141(14) 0.005(7) 0.023(6) 0.012(4) N1 0.017(4) 0.048(6) 0.062(5) 0.027(4) 0.013(4) 0.011(4) N2 0.018(4) 0.042(6) 0.054(5) 0.021(4) 0.006(3) 0.006(4) N3 0.013(4) 0.041(5) 0.048(6) 0.021(5) 0.001(4) 0.007(4) N4 0.015(4) 0.041(5) 0.052(6) 0.027(5) 0.005(4) 0.013(4) N5 0.014(4) 0.052(5) 0.050(6) 0.028(4) 0.006(4) 0.011(3) N6 0.015(4) 0.044(4) 0.053(6) 0.024(4) 0.008(4) 0.014(3) C1 0.014(5) 0.047(7) 0.062(5) 0.027(5) 0.010(4) 0.012(4) C2 0.019(5) 0.051(8) 0.065(5) 0.026(5) 0.012(4) 0.014(5) C3 0.017(6) 0.081(12) 0.059(6) 0.027(6) 0.009(5) 0.020(6) C4 0.016(5) 0.061(9) 0.059(6) 0.027(6) 0.007(4) 0.010(5) C5 0.014(5) 0.045(7) 0.058(5) 0.025(5) 0.007(4) 0.010(4) C6 0.021(5) 0.053(8) 0.060(5) 0.021(5) 0.006(4) 0.010(5) C7 0.017(5) 0.033(6) 0.056(5) 0.020(4) 0.002(4) 0.004(4) C8 0.019(5) 0.027(5) 0.061(5) 0.023(4) 0.006(4) 0.004(4) C9 0.015(5) 0.039(6) 0.058(6) 0.029(5) 0.005(4) 0.011(5) C10 0.013(5) 0.043(7) 0.060(6) 0.026(5) 0.005(4) 0.008(5) C11 0.010(5) 0.038(6) 0.064(5) 0.026(5) 0.010(4) 0.006(4) C12 0.018(5) 0.040(7) 0.066(5) 0.027(5) 0.011(4) 0.006(4) C13 0.015(5) 0.051(8) 0.062(5) 0.026(5) 0.009(4) 0.010(4) C14 0.019(5) 0.035(6) 0.061(5) 0.023(4) 0.008(4) 0.009(4) C15 0.025(6) 0.043(5) 0.051(5) 0.022(4) 0.006(4) 0.008(5) C16 0.024(8) 0.059(7) 0.061(7) 0.034(6) -0.001(5) 0.005(6) C17 0.029(8) 0.077(8) 0.064(7) 0.041(6) 0.001(6) 0.004(6) C18 0.021(7) 0.072(8) 0.059(7) 0.038(6) 0.006(6) 0.009(6) C19 0.019(7) 0.059(7) 0.048(6) 0.022(5) 0.008(5) 0.015(5) C20 0.026(7) 0.050(6) 0.052(6) 0.027(5) 0.004(5) 0.009(5) C21 0.016(4) 0.037(4) 0.036(4) 0.016(4) 0.003(3) 0.009(3) C22 0.004(4) 0.044(6) 0.052(7) 0.025(6) 0.000(4) 0.005(4) C23 0.003(5) 0.040(6) 0.047(7) 0.023(6) 0.002(4) 0.005(4) C24 0.009(5) 0.052(7) 0.059(8) 0.034(7) 0.002(5) 0.011(5) C25 0.014(5) 0.041(6) 0.049(7) 0.022(6) 0.006(4) 0.013(4) C26 0.019(5) 0.050(7) 0.062(8) 0.031(7) 0.007(5) 0.013(4) C27 0.022(5) 0.051(7) 0.063(9) 0.037(7) 0.009(5) 0.014(4) C28 0.015(5) 0.065(9) 0.080(10) 0.052(9) 0.012(5) 0.015(5) C29 0.017(6) 0.063(8) 0.074(10) 0.044(8) 0.016(5) 0.016(5) C30 0.010(5) 0.058(8) 0.071(10) 0.040(8) 0.011(5) 0.012(5) C31 0.012(5) 0.056(7) 0.060(9) 0.037(7) 0.003(5) 0.013(4) C32 0.011(5) 0.052(7) 0.057(8) 0.033(7) 0.005(5) 0.014(4) C33 0.006(4) 0.048(7) 0.053(8) 0.029(7) 0.004(4) 0.010(4) C34 0.010(5) 0.045(6) 0.051(8) 0.027(6) 0.003(4) 0.011(4) C35 0.028(7) 0.046(6) 0.054(6) 0.027(5) 0.009(5) 0.013(5) C36 0.044(9) 0.046(6) 0.062(7) 0.025(5) 0.017(6) 0.015(5) C37 0.031(8) 0.044(7) 0.070(7) 0.027(6) 0.004(6) 0.005(6) C38 0.045(10) 0.051(7) 0.064(7) 0.031(6) 0.003(6) 0.007(6) C39 0.029(8) 0.057(7) 0.059(7) 0.032(6) 0.014(6) 0.015(5) C40 0.013(6) 0.047(5) 0.056(6) 0.025(4) 0.007(5) 0.004(4) C41 0.020(5) 0.049(5) 0.061(8) 0.024(5) 0.012(4) 0.011(4) C42 0.013(5) 0.053(5) 0.067(8) 0.027(5) 0.011(4) 0.014(4) C43 0.014(5) 0.049(5) 0.059(8) 0.030(5) 0.012(5) 0.016(4) C44 0.015(6) 0.053(6) 0.079(10) 0.030(5) 0.012(5) 0.014(4) C45 0.014(5) 0.048(5) 0.053(7) 0.027(4) 0.005(4) 0.012(4) C46 0.013(4) 0.048(5) 0.050(7) 0.027(5) 0.005(4) 0.015(4) C47 0.016(5) 0.048(5) 0.045(7) 0.027(4) 0.003(4) 0.012(3) C48 0.012(5) 0.056(5) 0.047(7) 0.030(4) 0.009(4) 0.011(3) C49 0.018(4) 0.037(4) 0.040(5) 0.017(3) 0.010(3) 0.011(3) C50 0.010(5) 0.049(5) 0.058(8) 0.022(5) 0.006(5) 0.015(4) C51 0.009(5) 0.052(5) 0.055(7) 0.025(4) 0.005(4) 0.012(4) C52 0.010(5) 0.057(5) 0.081(10) 0.023(5) 0.004(5) 0.015(4) C53 0.013(4) 0.053(5) 0.039(6) 0.028(4) 0.007(4) 0.012(4) C54 0.014(5) 0.050(5) 0.051(7) 0.027(4) 0.006(4) 0.010(4) C55 0.016(6) 0.044(5) 0.054(6) 0.022(4) 0.009(4) 0.010(4) C56 0.030(8) 0.050(6) 0.055(6) 0.023(5) 0.010(5) 0.009(5) C57 0.035(8) 0.047(6) 0.057(7) 0.019(5) 0.016(6) 0.004(5) C58 0.035(9) 0.049(7) 0.069(7) 0.025(6) 0.013(6) 0.007(6) C59 0.030(8) 0.044(6) 0.067(7) 0.025(5) 0.010(6) 0.015(5) C60 0.024(6) 0.048(6) 0.062(5) 0.028(4) 0.010(4) 0.016(5) O13 0.025(6) 0.059(7) 0.119(12) 0.010(7) 0.009(6) 0.020(5) O14 0.018(4) 0.045(5) 0.060(6) 0.026(5) 0.000(4) 0.009(3) O15 0.023(5) 0.053(6) 0.092(9) 0.033(6) 0.020(5) 0.016(4) O16 0.020(4) 0.049(5) 0.071(7) 0.026(5) 0.012(4) 0.008(4) O17 0.021(4) 0.057(6) 0.064(6) 0.021(5) 0.003(4) 0.019(4) O18 0.014(5) 0.079(8) 0.058(6) 0.033(5) 0.006(4) 0.022(5) O19 0.012(4) 0.066(7) 0.062(6) 0.027(6) 0.003(4) 0.009(4) O20 0.025(5) 0.061(7) 0.060(6) 0.028(5) 0.014(4) 0.015(5) O21 0.009(4) 0.056(6) 0.061(6) 0.032(5) 0.008(4) 0.010(4) O22 0.029(5) 0.063(7) 0.067(7) 0.044(6) 0.018(5) 0.027(5) O23 0.023(5) 0.097(9) 0.105(10) 0.075(9) 0.005(5) 0.000(5) O24 0.013(4) 0.048(5) 0.076(6) 0.034(5) 0.007(4) 0.011(3) N7 0.019(4) 0.049(5) 0.063(7) 0.029(4) 0.008(4) 0.012(3) N8 0.016(4) 0.048(5) 0.051(6) 0.025(4) 0.005(4) 0.008(3) N9 0.021(4) 0.035(5) 0.056(5) 0.020(4) 0.007(3) 0.009(4) N10 0.008(4) 0.040(5) 0.056(5) 0.022(4) 0.002(3) 0.008(3) N11 0.007(4) 0.052(6) 0.061(7) 0.029(5) 0.002(4) 0.006(4) N12 0.017(4) 0.047(6) 0.058(6) 0.027(6) 0.008(4) 0.009(4) C01V 0.024(5) 0.046(7) 0.060(5) 0.026(5) 0.012(4) 0.009(4) C61 0.018(5) 0.052(5) 0.066(8) 0.027(5) 0.008(4) 0.012(4) C62 0.022(5) 0.055(5) 0.063(8) 0.029(5) 0.012(5) 0.016(4) C63 0.018(6) 0.063(6) 0.064(8) 0.029(5) 0.011(5) 0.014(4) C64 0.014(5) 0.059(6) 0.056(8) 0.030(5) 0.015(5) 0.011(4) C65 0.018(5) 0.048(5) 0.043(6) 0.030(4) 0.012(4) 0.010(4) C66 0.018(5) 0.050(5) 0.057(8) 0.025(5) 0.006(4) 0.010(4) C67 0.012(5) 0.050(5) 0.065(8) 0.024(5) 0.007(4) 0.006(4) C68 0.018(5) 0.053(5) 0.059(8) 0.027(5) 0.011(4) 0.010(4) C69 0.019(5) 0.047(6) 0.062(8) 0.033(5) 0.009(5) 0.009(4) C70 0.017(6) 0.050(6) 0.068(9) 0.029(6) 0.007(5) 0.011(4) C71 0.016(5) 0.040(5) 0.056(7) 0.032(4) 0.010(4) 0.009(3) C72 0.014(5) 0.044(5) 0.059(7) 0.026(5) 0.001(4) 0.010(4) C73 0.012(5) 0.047(5) 0.054(7) 0.027(4) 0.008(4) 0.008(3) C74 0.018(5) 0.048(5) 0.044(6) 0.033(4) 0.012(4) 0.012(3) C75 0.028(7) 0.048(5) 0.054(6) 0.022(4) 0.006(5) 0.011(4) C76 0.038(9) 0.064(7) 0.055(6) 0.021(5) 0.010(6) 0.009(6) C77 0.028(8) 0.061(7) 0.061(8) 0.014(6) 0.009(6) 0.007(6) C78 0.027(8) 0.052(7) 0.061(7) 0.013(5) 0.007(6) 0.009(6) C79 0.024(8) 0.046(6) 0.063(7) 0.016(5) 0.005(5) 0.012(5) C80 0.021(6) 0.046(6) 0.054(5) 0.019(4) 0.006(4) 0.016(4) C81 0.015(5) 0.046(7) 0.053(5) 0.019(5) 0.006(4) 0.013(4) C82 0.018(5) 0.034(6) 0.056(5) 0.020(4) 0.005(4) 0.010(4) C83 0.021(6) 0.057(9) 0.057(6) 0.019(5) 0.005(4) 0.013(5) C84 0.015(5) 0.054(8) 0.055(6) 0.018(5) 0.007(4) 0.016(5) C85 0.015(5) 0.044(7) 0.056(5) 0.025(5) 0.008(4) 0.010(4) C86 0.017(5) 0.055(8) 0.056(5) 0.022(5) 0.006(4) 0.013(4) C87 0.011(4) 0.045(7) 0.052(5) 0.021(5) 0.006(4) 0.006(4) C88 0.009(5) 0.050(7) 0.053(5) 0.023(5) 0.005(4) 0.005(4) C89 0.010(5) 0.044(7) 0.060(6) 0.029(5) 0.010(4) 0.003(5) C90 0.016(5) 0.051(8) 0.060(6) 0.029(5) 0.011(4) 0.004(5) C91 0.015(5) 0.046(7) 0.061(5) 0.025(5) 0.010(4) 0.011(4) C92 0.017(5) 0.030(6) 0.054(5) 0.019(4) 0.009(3) 0.010(4) C93 0.014(5) 0.047(7) 0.055(5) 0.021(5) 0.007(4) 0.006(4) C94 0.023(7) 0.054(6) 0.056(5) 0.026(4) 0.000(4) 0.010(5) C95 0.023(7) 0.047(6) 0.053(6) 0.021(5) -0.001(5) 0.008(5) C96 0.033(8) 0.052(7) 0.056(7) 0.028(5) -0.002(6) 0.003(6) C97 0.040(9) 0.055(7) 0.050(7) 0.029(6) 0.004(6) 0.011(6) C98 0.012(6) 0.050(6) 0.052(6) 0.024(5) 0.001(5) 0.006(5) C99 0.013(6) 0.049(5) 0.056(6) 0.025(5) 0.002(5) 0.006(4) C100 0.012(5) 0.044(6) 0.057(8) 0.023(6) 0.006(5) 0.008(4) C101 0.006(4) 0.041(6) 0.052(7) 0.020(6) 0.000(4) 0.006(4) C102 0.006(5) 0.046(7) 0.060(8) 0.027(7) 0.003(5) 0.007(5) C103 0.013(5) 0.035(6) 0.047(7) 0.014(6) 0.001(5) 0.005(4) C104 0.011(5) 0.042(6) 0.052(7) 0.019(6) 0.002(4) 0.008(4) C105 0.025(5) 0.048(7) 0.058(8) 0.025(7) 0.008(5) 0.015(4) C106 0.016(5) 0.050(7) 0.063(8) 0.029(7) 0.008(5) 0.008(4) C107 0.007(5) 0.034(6) 0.048(7) 0.012(5) 0.003(4) 0.009(4) C108 0.011(5) 0.052(7) 0.068(9) 0.033(7) 0.004(5) 0.007(5) C109 0.007(5) 0.054(7) 0.069(9) 0.035(7) 0.001(5) 0.007(4) C110 0.013(5) 0.038(6) 0.057(8) 0.019(6) 0.008(4) 0.012(4) C111 0.011(5) 0.049(7) 0.068(9) 0.029(7) 0.007(5) 0.013(4) C112 0.013(5) 0.036(6) 0.050(7) 0.015(6) 0.002(4) 0.007(4) C113 0.009(4) 0.027(5) 0.047(7) 0.008(5) 0.004(4) 0.007(4) C114 0.019(6) 0.050(6) 0.066(6) 0.033(5) 0.008(5) 0.006(5) C115 0.032(8) 0.049(6) 0.067(7) 0.030(5) 0.003(6) 0.010(5) C116 0.038(9) 0.054(7) 0.071(8) 0.032(6) 0.010(6) 0.004(6) C117 0.034(8) 0.051(7) 0.071(8) 0.033(6) 0.004(6) 0.012(6) C118 0.036(9) 0.054(7) 0.067(7) 0.034(6) 0.006(6) 0.009(6) C119 0.025(6) 0.044(5) 0.060(6) 0.028(4) 0.006(5) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C121 1.97(2) . ? Br2 C122 2.06(3) . ? C121 H12A 0.9900 . ? C121 H12B 0.9900 . ? C121 C122 1.37(4) . ? C122 H12C 0.9900 . ? C122 H12D 0.9900 . ? Br2A C32A 1.65(3) . ? Br11 C131 1.71(3) . ? Br12 C132 1.66(3) . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? C32A C131 1.37(5) . ? C131 H13C 0.9900 . ? C131 H13D 0.9900 . ? C131 H13A 0.9900 . ? C131 H13B 0.9900 . ? C131 C132 1.20(6) . ? C132 H13E 0.9900 . ? C132 H13F 0.9900 . ? Br3 C123 1.95(3) . ? Br4 C124 1.98(3) . ? C123 H12E 0.9900 . ? C123 H12F 0.9900 . ? C123 C124 1.43(4) . ? C124 H12G 0.9900 . ? C124 H12H 0.9900 . ? Br5 C125 2.00(2) . ? Br6 C126 2.00(2) . ? C125 H12I 0.9900 . ? C125 H12J 0.9900 . ? C125 C126 1.44(4) . ? C126 H12K 0.9900 . ? C126 H12L 0.9900 . ? Br7 C127 1.93(2) . ? Br8 C128 1.97(2) . ? C127 H12M 0.9900 . ? C127 H12N 0.9900 . ? C127 C128 1.53(3) . ? C128 H12O 0.9900 . ? C128 H12P 0.9900 . ? Br9 C129 2.00(2) . ? Br10 C130 1.90(2) . ? C129 H12Q 0.9900 . ? C129 H12R 0.9900 . ? C129 C130 1.55(3) . ? C130 H13G 0.9900 . ? C130 H13H 0.9900 . ? O1 C1 1.17(2) . ? O2 C6 1.23(2) . ? O3 C7 1.259(19) . ? O4 C12 1.24(2) . ? O5 C21 1.218(19) . ? O6 C26 1.241(19) . ? O7 C27 1.14(2) . ? O8 C32 1.261(18) . ? O9 C41 1.22(2) . ? O10 C46 1.18(2) . ? O11 C47 1.232(19) . ? O12 C52 1.26(2) . ? N1 C1 1.43(2) . ? N1 C12 1.38(2) . ? N1 C60 1.47(2) . ? N2 C6 1.37(2) . ? N2 C7 1.40(2) . ? N2 C15 1.48(2) . ? N3 C20 1.52(2) . ? N3 C21 1.399(18) . ? N3 C32 1.39(2) . ? N4 C26 1.37(2) . ? N4 C27 1.41(2) . ? N4 C35 1.51(2) . ? N5 C40 1.51(2) . ? N5 C41 1.37(2) . ? N5 C52 1.43(2) . ? N6 C46 1.447(18) . ? N6 C47 1.39(2) . ? N6 C55 1.46(2) . ? C1 C2 1.53(3) . ? C2 C3 1.38(2) . ? C2 C13 1.40(2) . ? C3 H3 0.9500 . ? C3 C4 1.41(3) . ? C4 H4 0.9500 . ? C4 C5 1.34(2) . ? C5 C6 1.53(3) . ? C5 C14 1.41(2) . ? C7 C8 1.49(3) . ? C8 C9 1.37(2) . ? C8 C14 1.41(2) . ? C9 H9 0.9500 . ? C9 C10 1.44(3) . ? C10 H10 0.9500 . ? C10 C11 1.38(2) . ? C11 C12 1.50(3) . ? C11 C13 1.39(2) . ? C13 C14 1.43(3) . ? C15 H15 1.0000 . ? C15 C16 1.51(2) . ? C15 C20 1.52(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.57(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.50(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.47(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.52(3) . ? C20 H20 1.0000 . ? C21 C22 1.45(2) . ? C22 C23 1.393(18) . ? C22 C33 1.39(2) . ? C23 H23 0.9500 . ? C23 C24 1.41(2) . ? C24 H24 0.9500 . ? C24 C25 1.36(2) . ? C25 C26 1.47(2) . ? C25 C34 1.456(19) . ? C27 C28 1.56(2) . ? C28 C29 1.34(2) . ? C28 C34 1.38(2) . ? C29 H29 0.9500 . ? C29 C30 1.38(2) . ? C30 H30 0.9500 . ? C30 C31 1.39(2) . ? C31 C32 1.46(2) . ? C31 C33 1.450(19) . ? C33 C34 1.40(2) . ? C35 H35 1.0000 . ? C35 C36 1.50(2) . ? C35 C40 1.53(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.53(3) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.51(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C39 1.55(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.54(2) . ? C40 H40 1.0000 . ? C41 C42 1.52(2) . ? C42 C43 1.35(2) . ? C42 C53 1.44(2) . ? C43 H43 0.9500 . ? C43 C44 1.34(3) . ? C44 H44 0.9500 . ? C44 C45 1.34(2) . ? C45 C46 1.50(2) . ? C45 C54 1.46(2) . ? C47 C48 1.48(2) . ? C48 C49 1.34(2) . ? C48 C54 1.42(2) . ? C49 H49 0.9500 . ? C49 C50 1.35(2) . ? C50 H50 0.9500 . ? C50 C51 1.39(2) . ? C51 C52 1.41(3) . ? C51 C53 1.40(2) . ? C53 C54 1.44(2) . ? C55 H55 1.0000 . ? C55 C56 1.53(3) . ? C55 C60 1.52(2) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C56 C57 1.55(2) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C57 C58 1.57(3) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C58 C59 1.47(3) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 C60 1.58(2) . ? C60 H60 1.0000 . ? O13 C61 1.24(2) . ? O14 C66 1.23(2) . ? O15 C67 1.20(2) . ? O16 C72 1.18(2) . ? O17 C81 1.16(2) . ? O18 C86 1.24(2) . ? O19 C87 1.170(19) . ? O20 C01V 1.22(2) . ? O21 C100 1.22(2) . ? O22 C105 1.22(2) . ? O23 C106 1.30(2) . ? O24 C111 1.228(19) . ? N7 C61 1.42(2) . ? N7 C72 1.38(2) . ? N7 C119 1.49(2) . ? N8 C66 1.41(2) . ? N8 C67 1.40(2) . ? N8 C75 1.49(2) . ? N9 C01V 1.37(2) . ? N9 C80 1.50(2) . ? N9 C81 1.42(2) . ? N10 C86 1.40(2) . ? N10 C87 1.42(2) . ? N10 C94 1.52(2) . ? N11 C99 1.43(2) . ? N11 C100 1.428(19) . ? N11 C111 1.42(2) . ? N12 C105 1.46(2) . ? N12 C106 1.40(2) . ? N12 C114 1.47(2) . ? C01V C91 1.52(3) . ? C61 C62 1.43(3) . ? C62 C63 1.41(3) . ? C62 C73 1.47(2) . ? C63 H63 0.9500 . ? C63 C64 1.40(3) . ? C64 H64 0.9500 . ? C64 C65 1.38(2) . ? C65 C66 1.48(2) . ? C65 C74 1.39(2) . ? C67 C68 1.49(3) . ? C68 C69 1.39(2) . ? C68 C74 1.44(2) . ? C69 H69 0.9500 . ? C69 C70 1.45(2) . ? C70 H70 0.9500 . ? C70 C71 1.37(2) . ? C71 C72 1.56(2) . ? C71 C73 1.38(2) . ? C73 C74 1.39(2) . ? C75 H75 1.0000 . ? C75 C76 1.58(3) . ? C75 C80 1.48(3) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C76 C77 1.54(3) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C77 C78 1.49(3) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C78 C79 1.51(3) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C79 C80 1.54(2) . ? C80 H80 1.0000 . ? C81 C82 1.54(3) . ? C82 C83 1.35(3) . ? C82 C92 1.38(2) . ? C83 H83 0.9500 . ? C83 C84 1.47(3) . ? C84 H84 0.9500 . ? C84 C85 1.37(2) . ? C85 C86 1.47(3) . ? C85 C93 1.39(2) . ? C87 C88 1.53(2) . ? C88 C89 1.41(2) . ? C88 C93 1.39(2) . ? C89 H89 0.9500 . ? C89 C90 1.43(3) . ? C90 H90 0.9500 . ? C90 C91 1.35(2) . ? C91 C92 1.46(2) . ? C92 C93 1.42(3) . ? C94 H94 1.0000 . ? C94 C95 1.50(3) . ? C94 C99 1.54(2) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C95 C96 1.63(2) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C96 C97 1.53(3) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C97 C98 1.54(2) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C98 C99 1.51(2) . ? C99 H99 1.0000 . ? C100 C101 1.51(2) . ? C101 C102 1.37(2) . ? C101 C112 1.41(2) . ? C102 H102 0.9500 . ? C102 C103 1.31(2) . ? C103 H103 0.9500 . ? C103 C104 1.39(2) . ? C104 C105 1.42(3) . ? C104 C113 1.45(2) . ? C106 C107 1.42(2) . ? C107 C108 1.45(2) . ? C107 C113 1.43(2) . ? C108 H108 0.9500 . ? C108 C109 1.34(2) . ? C109 H109 0.9500 . ? C109 C110 1.35(2) . ? C110 C111 1.51(2) . ? C110 C112 1.43(2) . ? C112 C113 1.37(2) . ? C114 H114 1.0000 . ? C114 C115 1.53(3) . ? C114 C119 1.52(3) . ? C115 H11A 0.9900 . ? C115 H11B 0.9900 . ? C115 C116 1.54(3) . ? C116 H11C 0.9900 . ? C116 H11D 0.9900 . ? C116 C117 1.54(3) . ? C117 H11E 0.9900 . ? C117 H11F 0.9900 . ? C117 C118 1.55(3) . ? C118 H11G 0.9900 . ? C118 H11H 0.9900 . ? C118 C119 1.48(3) . ? C119 H119 1.0000 . ? 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 Br1 C121 H12A 110.7 . . ? Br1 C121 H12B 110.7 . . ? H12A C121 H12B 108.8 . . ? C122 C121 Br1 105.0(18) . . ? C122 C121 H12A 110.7 . . ? C122 C121 H12B 110.7 . . ? Br2 C122 H12C 110.5 . . ? Br2 C122 H12D 110.5 . . ? C121 C122 Br2 106.4(18) . . ? C121 C122 H12C 110.5 . . ? C121 C122 H12D 110.5 . . ? H12C C122 H12D 108.6 . . ? Br2A C32A H32A 105.8 . . ? Br2A C32A H32B 105.8 . . ? H32A C32A H32B 106.2 . . ? C131 C32A Br2A 126(3) . . ? C131 C32A H32A 105.8 . . ? C131 C32A H32B 105.8 . . ? Br11 C131 H13C 104.2 . . ? Br11 C131 H13D 104.2 . . ? Br11 C131 H13A 108.3 . . ? Br11 C131 H13B 108.3 . . ? C32A C131 Br11 132(3) . . ? C32A C131 H13C 104.2 . . ? C32A C131 H13D 104.2 . . ? H13C C131 H13D 105.5 . . ? H13A C131 H13B 107.4 . . ? C132 C131 Br11 116(4) . . ? C132 C131 H13A 108.3 . . ? C132 C131 H13B 108.3 . . ? Br12 C132 H13E 101.4 . . ? Br12 C132 H13F 101.4 . . ? C131 C132 Br12 142(6) . . ? C131 C132 H13E 101.4 . . ? C131 C132 H13F 101.4 . . ? H13E C132 H13F 104.6 . . ? Br3 C123 H12E 110.0 . . ? Br3 C123 H12F 110.0 . . ? H12E C123 H12F 108.4 . . ? C124 C123 Br3 109(2) . . ? C124 C123 H12E 110.0 . . ? C124 C123 H12F 110.0 . . ? Br4 C124 H12G 109.8 . . ? Br4 C124 H12H 109.8 . . ? C123 C124 Br4 109(2) . . ? C123 C124 H12G 109.8 . . ? C123 C124 H12H 109.8 . . ? H12G C124 H12H 108.3 . . ? Br5 C125 H12I 109.9 . . ? Br5 C125 H12J 109.9 . . ? H12I C125 H12J 108.3 . . ? C126 C125 Br5 108.8(19) . . ? C126 C125 H12I 109.9 . . ? C126 C125 H12J 109.9 . . ? Br6 C126 H12K 110.9 . . ? Br6 C126 H12L 110.9 . . ? C125 C126 Br6 104.3(18) . . ? C125 C126 H12K 110.9 . . ? C125 C126 H12L 110.9 . . ? H12K C126 H12L 108.9 . . ? Br7 C127 H12M 109.0 . . ? Br7 C127 H12N 109.0 . . ? H12M C127 H12N 107.8 . . ? C128 C127 Br7 113.0(16) . . ? C128 C127 H12M 109.0 . . ? C128 C127 H12N 109.0 . . ? Br8 C128 H12O 109.0 . . ? Br8 C128 H12P 109.0 . . ? C127 C128 Br8 113.1(15) . . ? C127 C128 H12O 109.0 . . ? C127 C128 H12P 109.0 . . ? H12O C128 H12P 107.8 . . ? Br9 C129 H12Q 110.5 . . ? Br9 C129 H12R 110.5 . . ? H12Q C129 H12R 108.7 . . ? C130 C129 Br9 106.2(13) . . ? C130 C129 H12Q 110.5 . . ? C130 C129 H12R 110.5 . . ? Br10 C130 H13G 110.1 . . ? Br10 C130 H13H 110.1 . . ? C129 C130 Br10 108.0(14) . . ? C129 C130 H13G 110.1 . . ? C129 C130 H13H 110.1 . . ? H13G C130 H13H 108.4 . . ? C1 N1 C60 118.1(13) . . ? C12 N1 C1 124.5(15) . . ? C12 N1 C60 116.9(13) . . ? C6 N2 C7 121.9(15) . . ? C6 N2 C15 116.8(13) . . ? C7 N2 C15 121.2(13) . . ? C21 N3 C20 122.2(13) . . ? C32 N3 C20 115.1(12) . . ? C32 N3 C21 122.4(13) . . ? C26 N4 C27 126.1(13) . . ? C26 N4 C35 117.1(12) . . ? C27 N4 C35 116.1(13) . . ? C41 N5 C40 121.0(12) . . ? C41 N5 C52 121.8(14) . . ? C52 N5 C40 116.9(12) . . ? C46 N6 C55 115.9(12) . . ? C47 N6 C46 122.9(13) . . ? C47 N6 C55 120.3(12) . . ? O1 C1 N1 122.8(17) . . ? O1 C1 C2 122.9(15) . . ? N1 C1 C2 114.2(13) . . ? C3 C2 C1 116.9(15) . . ? C3 C2 C13 122.4(18) . . ? C13 C2 C1 120.7(15) . . ? C2 C3 H3 120.5 . . ? C2 C3 C4 119.1(16) . . ? C4 C3 H3 120.5 . . ? C3 C4 H4 119.9 . . ? C5 C4 C3 120.2(16) . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 120.8(15) . . ? C4 C5 C14 122.1(17) . . ? C14 C5 C6 116.9(14) . . ? O2 C6 N2 121.8(17) . . ? O2 C6 C5 118.6(15) . . ? N2 C6 C5 119.5(14) . . ? O3 C7 N2 119.4(15) . . ? O3 C7 C8 119.6(14) . . ? N2 C7 C8 121.0(13) . . ? C9 C8 C7 120.6(14) . . ? C9 C8 C14 122.2(16) . . ? C14 C8 C7 117.2(14) . . ? C8 C9 H9 120.9 . . ? C8 C9 C10 118.1(14) . . ? C10 C9 H9 120.9 . . ? C9 C10 H10 119.5 . . ? C11 C10 C9 120.9(14) . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 121.2(14) . . ? C10 C11 C13 120.2(16) . . ? C13 C11 C12 118.3(14) . . ? O4 C12 N1 120.2(16) . . ? O4 C12 C11 120.3(14) . . ? N1 C12 C11 119.5(14) . . ? C2 C13 C14 117.6(15) . . ? C11 C13 C2 122.3(17) . . ? C11 C13 C14 120.0(15) . . ? C5 C14 C8 123.1(16) . . ? C5 C14 C13 118.6(14) . . ? C8 C14 C13 118.1(14) . . ? N2 C15 H15 106.4 . . ? N2 C15 C16 113.1(13) . . ? N2 C15 C20 114.7(14) . . ? C16 C15 H15 106.4 . . ? C16 C15 C20 109.2(14) . . ? C20 C15 H15 106.4 . . ? C15 C16 H16A 109.0 . . ? C15 C16 H16B 109.0 . . ? C15 C16 C17 112.8(16) . . ? H16A C16 H16B 107.8 . . ? C17 C16 H16A 109.0 . . ? C17 C16 H16B 109.0 . . ? C16 C17 H17A 109.6 . . ? C16 C17 H17B 109.6 . . ? H17A C17 H17B 108.1 . . ? C18 C17 C16 110.1(16) . . ? C18 C17 H17A 109.6 . . ? C18 C17 H17B 109.6 . . ? C17 C18 H18A 108.9 . . ? C17 C18 H18B 108.9 . . ? H18A C18 H18B 107.7 . . ? C19 C18 C17 113.3(15) . . ? C19 C18 H18A 108.9 . . ? C19 C18 H18B 108.9 . . ? C18 C19 H19A 109.4 . . ? C18 C19 H19B 109.4 . . ? C18 C19 C20 111.0(15) . . ? H19A C19 H19B 108.0 . . ? C20 C19 H19A 109.4 . . ? C20 C19 H19B 109.4 . . ? N3 C20 H20 107.8 . . ? C15 C20 N3 110.5(13) . . ? C15 C20 H20 107.8 . . ? C19 C20 N3 112.7(13) . . ? C19 C20 C15 110.2(14) . . ? C19 C20 H20 107.8 . . ? O5 C21 N3 119.1(13) . . ? O5 C21 C22 123.5(13) . . ? N3 C21 C22 117.4(13) . . ? C23 C22 C21 119.3(13) . . ? C23 C22 C33 117.8(14) . . ? C33 C22 C21 122.8(12) . . ? C22 C23 H23 119.8 . . ? C22 C23 C24 120.5(13) . . ? C24 C23 H23 119.8 . . ? C23 C24 H24 119.4 . . ? C25 C24 C23 121.2(13) . . ? C25 C24 H24 119.4 . . ? C24 C25 C26 121.4(13) . . ? C24 C25 C34 120.3(14) . . ? C34 C25 C26 118.3(14) . . ? O6 C26 N4 120.9(15) . . ? O6 C26 C25 120.6(15) . . ? N4 C26 C25 118.5(13) . . ? O7 C27 N4 126.2(15) . . ? O7 C27 C28 119.2(14) . . ? N4 C27 C28 114.5(13) . . ? C29 C28 C27 120.7(15) . . ? C29 C28 C34 120.7(16) . . ? C34 C28 C27 118.5(13) . . ? C28 C29 H29 119.4 . . ? C28 C29 C30 121.3(15) . . ? C30 C29 H29 119.4 . . ? C29 C30 H30 119.6 . . ? C29 C30 C31 120.8(14) . . ? C31 C30 H30 119.6 . . ? C30 C31 C32 123.2(13) . . ? C30 C31 C33 118.3(14) . . ? C33 C31 C32 118.4(14) . . ? O8 C32 N3 120.8(14) . . ? O8 C32 C31 119.4(14) . . ? N3 C32 C31 119.8(12) . . ? C22 C33 C31 118.4(14) . . ? C22 C33 C34 123.8(13) . . ? C34 C33 C31 117.6(14) . . ? C28 C34 C25 122.6(14) . . ? C28 C34 C33 121.1(13) . . ? C33 C34 C25 116.2(14) . . ? N4 C35 H35 106.2 . . ? N4 C35 C40 112.0(12) . . ? C36 C35 N4 114.8(14) . . ? C36 C35 H35 106.2 . . ? C36 C35 C40 110.7(14) . . ? C40 C35 H35 106.2 . . ? C35 C36 H36A 109.4 . . ? C35 C36 H36B 109.4 . . ? C35 C36 C37 111.2(16) . . ? H36A C36 H36B 108.0 . . ? C37 C36 H36A 109.4 . . ? C37 C36 H36B 109.4 . . ? C36 C37 H37A 109.2 . . ? C36 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? C38 C37 C36 112.2(15) . . ? C38 C37 H37A 109.2 . . ? C38 C37 H37B 109.2 . . ? C37 C38 H38A 109.0 . . ? C37 C38 H38B 109.0 . . ? C37 C38 C39 112.9(16) . . ? H38A C38 H38B 107.8 . . ? C39 C38 H38A 109.0 . . ? C39 C38 H38B 109.0 . . ? C38 C39 H39A 110.2 . . ? C38 C39 H39B 110.2 . . ? H39A C39 H39B 108.5 . . ? C40 C39 C38 107.6(15) . . ? C40 C39 H39A 110.2 . . ? C40 C39 H39B 110.2 . . ? N5 C40 C35 113.4(13) . . ? N5 C40 C39 109.7(13) . . ? N5 C40 H40 107.9 . . ? C35 C40 C39 110.0(13) . . ? C35 C40 H40 107.9 . . ? C39 C40 H40 107.9 . . ? O9 C41 N5 122.6(15) . . ? O9 C41 C42 118.1(14) . . ? N5 C41 C42 119.3(13) . . ? C43 C42 C41 123.8(14) . . ? C43 C42 C53 120.1(15) . . ? C53 C42 C41 116.0(14) . . ? C42 C43 H43 118.9 . . ? C44 C43 C42 122.2(14) . . ? C44 C43 H43 118.9 . . ? C43 C44 H44 119.1 . . ? C45 C44 C43 121.8(16) . . ? C45 C44 H44 119.1 . . ? C44 C45 C46 121.9(14) . . ? C44 C45 C54 121.1(15) . . ? C54 C45 C46 117.1(13) . . ? O10 C46 N6 120.3(14) . . ? O10 C46 C45 122.3(13) . . ? N6 C46 C45 117.4(13) . . ? O11 C47 N6 120.1(14) . . ? O11 C47 C48 120.0(14) . . ? N6 C47 C48 119.9(12) . . ? C49 C48 C47 124.3(13) . . ? C49 C48 C54 118.2(15) . . ? C54 C48 C47 117.5(13) . . ? C48 C49 H49 118.6 . . ? C48 C49 C50 122.9(13) . . ? C50 C49 H49 118.6 . . ? C49 C50 H50 119.0 . . ? C49 C50 C51 122.0(15) . . ? C51 C50 H50 119.0 . . ? C50 C51 C52 122.8(14) . . ? C50 C51 C53 117.9(15) . . ? C53 C51 C52 118.9(13) . . ? O12 C52 N5 116.8(16) . . ? O12 C52 C51 122.4(15) . . ? C51 C52 N5 120.7(14) . . ? C51 C53 C42 123.1(14) . . ? C51 C53 C54 118.6(13) . . ? C54 C53 C42 118.3(13) . . ? C48 C54 C45 123.3(15) . . ? C48 C54 C53 119.7(14) . . ? C53 C54 C45 116.4(13) . . ? N6 C55 H55 106.8 . . ? N6 C55 C56 113.2(14) . . ? N6 C55 C60 114.3(14) . . ? C56 C55 H55 106.8 . . ? C60 C55 H55 106.8 . . ? C60 C55 C56 108.5(13) . . ? C55 C56 H56A 110.2 . . ? C55 C56 H56B 110.2 . . ? C55 C56 C57 107.5(14) . . ? H56A C56 H56B 108.5 . . ? C57 C56 H56A 110.2 . . ? C57 C56 H56B 110.2 . . ? C56 C57 H57A 109.3 . . ? C56 C57 H57B 109.3 . . ? C56 C57 C58 111.4(15) . . ? H57A C57 H57B 108.0 . . ? C58 C57 H57A 109.3 . . ? C58 C57 H57B 109.3 . . ? C57 C58 H58A 109.3 . . ? C57 C58 H58B 109.3 . . ? H58A C58 H58B 107.9 . . ? C59 C58 C57 111.8(15) . . ? C59 C58 H58A 109.3 . . ? C59 C58 H58B 109.3 . . ? C58 C59 H59A 109.6 . . ? C58 C59 H59B 109.6 . . ? C58 C59 C60 110.5(16) . . ? H59A C59 H59B 108.1 . . ? C60 C59 H59A 109.6 . . ? C60 C59 H59B 109.6 . . ? N1 C60 C55 114.5(13) . . ? N1 C60 C59 113.2(15) . . ? N1 C60 H60 106.3 . . ? C55 C60 C59 109.7(14) . . ? C55 C60 H60 106.3 . . ? C59 C60 H60 106.3 . . ? C61 N7 C119 116.3(13) . . ? C72 N7 C61 124.6(14) . . ? C72 N7 C119 118.6(13) . . ? C66 N8 C75 120.5(13) . . ? C67 N8 C66 123.2(14) . . ? C67 N8 C75 116.2(13) . . ? C01V N9 C80 119.3(13) . . ? C01V N9 C81 126.0(15) . . ? C81 N9 C80 114.5(12) . . ? C86 N10 C87 125.2(14) . . ? C86 N10 C94 120.5(14) . . ? C87 N10 C94 113.4(12) . . ? C99 N11 C100 118.8(13) . . ? C111 N11 C99 119.5(12) . . ? C111 N11 C100 121.4(13) . . ? C105 N12 C114 118.8(13) . . ? C106 N12 C105 119.8(14) . . ? C106 N12 C114 121.4(13) . . ? O20 C01V N9 122.9(17) . . ? O20 C01V C91 119.9(15) . . ? N9 C01V C91 117.1(14) . . ? O13 C61 N7 120.2(16) . . ? O13 C61 C62 120.8(16) . . ? N7 C61 C62 119.0(14) . . ? C61 C62 C73 121.0(15) . . ? C63 C62 C61 120.8(15) . . ? C63 C62 C73 118.1(16) . . ? C62 C63 H63 120.7 . . ? C64 C63 C62 118.6(15) . . ? C64 C63 H63 120.7 . . ? C63 C64 H64 117.6 . . ? C65 C64 C63 124.8(15) . . ? C65 C64 H64 117.6 . . ? C64 C65 C66 122.1(14) . . ? C64 C65 C74 115.7(14) . . ? C74 C65 C66 122.2(13) . . ? O14 C66 N8 121.7(15) . . ? O14 C66 C65 121.3(14) . . ? N8 C66 C65 116.9(13) . . ? O15 C67 N8 119.0(15) . . ? O15 C67 C68 122.9(15) . . ? N8 C67 C68 118.0(14) . . ? C69 C68 C67 118.6(14) . . ? C69 C68 C74 121.8(15) . . ? C74 C68 C67 119.6(14) . . ? C68 C69 H69 120.4 . . ? C68 C69 C70 119.2(15) . . ? C70 C69 H69 120.4 . . ? C69 C70 H70 120.7 . . ? C71 C70 C69 118.5(15) . . ? C71 C70 H70 120.7 . . ? C70 C71 C72 117.1(14) . . ? C70 C71 C73 120.9(15) . . ? C73 C71 C72 122.0(13) . . ? O16 C72 N7 125.1(15) . . ? O16 C72 C71 119.7(13) . . ? N7 C72 C71 115.1(13) . . ? C71 C73 C62 118.3(15) . . ? C71 C73 C74 123.9(14) . . ? C74 C73 C62 117.8(14) . . ? C65 C74 C68 119.4(14) . . ? C65 C74 C73 124.9(13) . . ? C73 C74 C68 115.7(14) . . ? N8 C75 H75 107.0 . . ? N8 C75 C76 110.8(14) . . ? C76 C75 H75 107.0 . . ? C80 C75 N8 114.1(14) . . ? C80 C75 H75 107.0 . . ? C80 C75 C76 110.7(15) . . ? C75 C76 H76A 110.1 . . ? C75 C76 H76B 110.1 . . ? H76A C76 H76B 108.4 . . ? C77 C76 C75 108.0(17) . . ? C77 C76 H76A 110.1 . . ? C77 C76 H76B 110.1 . . ? C76 C77 H77A 109.1 . . ? C76 C77 H77B 109.1 . . ? H77A C77 H77B 107.8 . . ? C78 C77 C76 112.6(16) . . ? C78 C77 H77A 109.1 . . ? C78 C77 H77B 109.1 . . ? C77 C78 H78A 109.4 . . ? C77 C78 H78B 109.4 . . ? C77 C78 C79 111.3(16) . . ? H78A C78 H78B 108.0 . . ? C79 C78 H78A 109.4 . . ? C79 C78 H78B 109.4 . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? C78 C79 C80 110.9(16) . . ? H79A C79 H79B 108.1 . . ? C80 C79 H79A 109.5 . . ? C80 C79 H79B 109.5 . . ? N9 C80 C79 112.4(14) . . ? N9 C80 H80 107.2 . . ? C75 C80 N9 113.5(13) . . ? C75 C80 C79 109.1(15) . . ? C75 C80 H80 107.2 . . ? C79 C80 H80 107.2 . . ? O17 C81 N9 122.3(16) . . ? O17 C81 C82 121.7(15) . . ? N9 C81 C82 116.0(13) . . ? C83 C82 C81 116.3(14) . . ? C83 C82 C92 122.7(16) . . ? C92 C82 C81 120.7(14) . . ? C82 C83 H83 121.7 . . ? C82 C83 C84 116.6(15) . . ? C84 C83 H83 121.7 . . ? C83 C84 H84 119.5 . . ? C85 C84 C83 120.9(16) . . ? C85 C84 H84 119.5 . . ? C84 C85 C86 119.7(15) . . ? C84 C85 C93 120.8(16) . . ? C93 C85 C86 119.5(14) . . ? O18 C86 N10 120.5(16) . . ? O18 C86 C85 121.7(14) . . ? N10 C86 C85 117.7(15) . . ? O19 C87 N10 123.4(16) . . ? O19 C87 C88 122.8(14) . . ? N10 C87 C88 113.8(12) . . ? C89 C88 C87 118.2(13) . . ? C93 C88 C87 120.0(14) . . ? C93 C88 C89 121.8(16) . . ? C88 C89 H89 120.5 . . ? C88 C89 C90 119.0(13) . . ? C90 C89 H89 120.5 . . ? C89 C90 H90 119.7 . . ? C91 C90 C89 120.7(15) . . ? C91 C90 H90 119.7 . . ? C90 C91 C01V 120.1(15) . . ? C90 C91 C92 120.2(16) . . ? C92 C91 C01V 119.6(13) . . ? C82 C92 C91 120.4(15) . . ? C82 C92 C93 120.3(14) . . ? C93 C92 C91 119.3(13) . . ? C85 C93 C88 122.9(16) . . ? C85 C93 C92 118.2(14) . . ? C88 C93 C92 118.8(15) . . ? N10 C94 H94 106.1 . . ? N10 C94 C99 113.7(13) . . ? C95 C94 N10 111.2(14) . . ? C95 C94 H94 106.1 . . ? C95 C94 C99 113.0(15) . . ? C99 C94 H94 106.1 . . ? C94 C95 H95A 110.0 . . ? C94 C95 H95B 110.0 . . ? C94 C95 C96 108.3(14) . . ? H95A C95 H95B 108.4 . . ? C96 C95 H95A 110.0 . . ? C96 C95 H95B 110.0 . . ? C95 C96 H96A 109.9 . . ? C95 C96 H96B 109.9 . . ? H96A C96 H96B 108.3 . . ? C97 C96 C95 109.0(14) . . ? C97 C96 H96A 109.9 . . ? C97 C96 H96B 109.9 . . ? C96 C97 H97A 108.7 . . ? C96 C97 H97B 108.7 . . ? C96 C97 C98 114.3(15) . . ? H97A C97 H97B 107.6 . . ? C98 C97 H97A 108.7 . . ? C98 C97 H97B 108.7 . . ? C97 C98 H98A 109.6 . . ? C97 C98 H98B 109.6 . . ? H98A C98 H98B 108.1 . . ? C99 C98 C97 110.2(14) . . ? C99 C98 H98A 109.6 . . ? C99 C98 H98B 109.6 . . ? N11 C99 C94 116.5(15) . . ? N11 C99 C98 113.3(13) . . ? N11 C99 H99 106.1 . . ? C94 C99 H99 106.1 . . ? C98 C99 C94 108.1(13) . . ? C98 C99 H99 106.1 . . ? O21 C100 N11 118.4(15) . . ? O21 C100 C101 122.6(13) . . ? N11 C100 C101 118.9(13) . . ? C102 C101 C100 121.9(13) . . ? C102 C101 C112 119.4(15) . . ? C112 C101 C100 118.6(13) . . ? C101 C102 H102 119.3 . . ? C103 C102 C101 121.4(14) . . ? C103 C102 H102 119.3 . . ? C102 C103 H103 117.8 . . ? C102 C103 C104 124.5(14) . . ? C104 C103 H103 117.8 . . ? C103 C104 C105 122.5(14) . . ? C103 C104 C113 113.5(15) . . ? C105 C104 C113 123.9(14) . . ? O22 C105 N12 119.0(16) . . ? O22 C105 C104 124.3(16) . . ? C104 C105 N12 116.7(13) . . ? O23 C106 N12 115.1(15) . . ? O23 C106 C107 123.1(14) . . ? N12 C106 C107 121.8(14) . . ? C106 C107 C108 122.4(14) . . ? C106 C107 C113 120.8(13) . . ? C113 C107 C108 116.8(15) . . ? C107 C108 H108 119.3 . . ? C109 C108 C107 121.4(14) . . ? C109 C108 H108 119.3 . . ? C108 C109 H109 119.7 . . ? C108 C109 C110 120.6(14) . . ? C110 C109 H109 119.7 . . ? C109 C110 C111 121.1(13) . . ? C109 C110 C112 121.7(16) . . ? C112 C110 C111 117.2(13) . . ? O24 C111 N11 121.2(15) . . ? O24 C111 C110 118.9(14) . . ? N11 C111 C110 119.9(13) . . ? C101 C112 C110 123.2(15) . . ? C113 C112 C101 118.0(13) . . ? C113 C112 C110 118.8(14) . . ? C107 C113 C104 116.5(14) . . ? C112 C113 C104 122.9(14) . . ? C112 C113 C107 120.6(13) . . ? N12 C114 H114 105.8 . . ? N12 C114 C115 110.8(15) . . ? N12 C114 C119 117.0(13) . . ? C115 C114 H114 105.8 . . ? C119 C114 H114 105.8 . . ? C119 C114 C115 110.9(14) . . ? C114 C115 H11A 109.9 . . ? C114 C115 H11B 109.9 . . ? C114 C115 C116 109.0(16) . . ? H11A C115 H11B 108.3 . . ? C116 C115 H11A 109.9 . . ? C116 C115 H11B 109.9 . . ? C115 C116 H11C 108.7 . . ? C115 C116 H11D 108.7 . . ? H11C C116 H11D 107.6 . . ? C117 C116 C115 114.4(16) . . ? C117 C116 H11C 108.7 . . ? C117 C116 H11D 108.7 . . ? C116 C117 H11E 109.5 . . ? C116 C117 H11F 109.5 . . ? C116 C117 C118 110.9(15) . . ? H11E C117 H11F 108.0 . . ? C118 C117 H11E 109.5 . . ? C118 C117 H11F 109.5 . . ? C117 C118 H11G 109.6 . . ? C117 C118 H11H 109.6 . . ? H11G C118 H11H 108.1 . . ? C119 C118 C117 110.3(16) . . ? C119 C118 H11G 109.6 . . ? C119 C118 H11H 109.6 . . ? N7 C119 C114 113.8(13) . . ? N7 C119 H119 107.3 . . ? C114 C119 H119 107.3 . . ? C118 C119 N7 112.2(15) . . ? C118 C119 C114 108.6(14) . . ? C118 C119 H119 107.3 . . ? 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 Br1 C121 C122 Br2 179.9(13) . . . . ? Br2A C32A C131 Br11 19(6) . . . . ? Br2A C32A C131 C132 -78(4) . . . . ? Br11 C131 C132 Br12 -64(11) . . . . ? C32A C131 C132 Br12 61(9) . . . . ? Br3 C123 C124 Br4 173.5(17) . . . . ? Br5 C125 C126 Br6 -176.6(15) . . . . ? Br7 C127 C128 Br8 65.8(19) . . . . ? Br9 C129 C130 Br10 176.4(10) . . . . ? O1 C1 C2 C3 5(3) . . . . ? O1 C1 C2 C13 -176.3(17) . . . . ? O3 C7 C8 C9 -2(2) . . . . ? O3 C7 C8 C14 179.4(14) . . . . ? O5 C21 C22 C23 7(2) . . . . ? O5 C21 C22 C33 -173.1(16) . . . . ? O7 C27 C28 C29 3(3) . . . . ? O7 C27 C28 C34 -174.5(19) . . . . ? O9 C41 C42 C43 -6(3) . . . . ? O9 C41 C42 C53 176.4(17) . . . . ? O11 C47 C48 C49 0(3) . . . . ? O11 C47 C48 C54 179.0(16) . . . . ? N1 C1 C2 C3 -179.4(16) . . . . ? N1 C1 C2 C13 0(2) . . . . ? N2 C7 C8 C9 175.4(14) . . . . ? N2 C7 C8 C14 -3(2) . . . . ? N2 C15 C16 C17 176.7(13) . . . . ? N2 C15 C20 N3 -48.4(18) . . . . ? N2 C15 C20 C19 -173.6(13) . . . . ? N3 C21 C22 C23 -175.5(13) . . . . ? N3 C21 C22 C33 4(2) . . . . ? N4 C27 C28 C29 -174.6(18) . . . . ? N4 C27 C28 C34 8(2) . . . . ? N4 C35 C36 C37 175.3(14) . . . . ? N4 C35 C40 N5 -45.7(17) . . . . ? N4 C35 C40 C39 -168.9(13) . . . . ? N5 C41 C42 C43 177.4(18) . . . . ? N5 C41 C42 C53 -1(3) . . . . ? N6 C47 C48 C49 -177.2(15) . . . . ? N6 C47 C48 C54 2(2) . . . . ? N6 C55 C56 C57 168.6(13) . . . . ? N6 C55 C60 N1 -40.0(19) . . . . ? N6 C55 C60 C59 -168.5(13) . . . . ? C1 N1 C12 O4 -171.8(15) . . . . ? C1 N1 C12 C11 8(2) . . . . ? C1 N1 C60 C55 -51(2) . . . . ? C1 N1 C60 C59 75.2(17) . . . . ? C1 C2 C3 C4 179.1(17) . . . . ? C1 C2 C13 C11 5(3) . . . . ? C1 C2 C13 C14 -178.6(15) . . . . ? C2 C3 C4 C5 0(3) . . . . ? C2 C13 C14 C5 -1(2) . . . . ? C2 C13 C14 C8 -176.3(15) . . . . ? C3 C2 C13 C11 -175.9(18) . . . . ? C3 C2 C13 C14 0(3) . . . . ? C3 C4 C5 C6 -177.1(18) . . . . ? C3 C4 C5 C14 -1(3) . . . . ? C4 C5 C6 O2 -4(3) . . . . ? C4 C5 C6 N2 179.4(17) . . . . ? C4 C5 C14 C8 176.5(16) . . . . ? C4 C5 C14 C13 2(2) . . . . ? C6 N2 C7 O3 176.8(15) . . . . ? C6 N2 C7 C8 0(2) . . . . ? C6 N2 C15 C16 -114.0(17) . . . . ? C6 N2 C15 C20 119.8(16) . . . . ? C6 C5 C14 C8 -7(2) . . . . ? C6 C5 C14 C13 177.8(15) . . . . ? C7 N2 C6 O2 -175.6(16) . . . . ? C7 N2 C6 C5 0(2) . . . . ? C7 N2 C15 C16 68.3(19) . . . . ? C7 N2 C15 C20 -57.9(19) . . . . ? C7 C8 C9 C10 179.8(13) . . . . ? C7 C8 C14 C5 8(2) . . . . ? C7 C8 C14 C13 -177.6(13) . . . . ? C8 C9 C10 C11 -5(2) . . . . ? C9 C8 C14 C5 -171.3(15) . . . . ? C9 C8 C14 C13 4(2) . . . . ? C9 C10 C11 C12 -178.3(14) . . . . ? C9 C10 C11 C13 8(2) . . . . ? C10 C11 C12 O4 3(2) . . . . ? C10 C11 C12 N1 -176.8(14) . . . . ? C10 C11 C13 C2 170.3(16) . . . . ? C10 C11 C13 C14 -6(2) . . . . ? C11 C13 C14 C5 175.2(15) . . . . ? C11 C13 C14 C8 0(2) . . . . ? C12 N1 C1 O1 169.5(16) . . . . ? C12 N1 C1 C2 -7(2) . . . . ? C12 N1 C60 C55 136.6(15) . . . . ? C12 N1 C60 C59 -96.6(16) . . . . ? C12 C11 C13 C2 -3(2) . . . . ? C12 C11 C13 C14 -179.6(14) . . . . ? C13 C2 C3 C4 0(3) . . . . ? C13 C11 C12 O4 177.1(15) . . . . ? C13 C11 C12 N1 -3(2) . . . . ? C14 C5 C6 O2 179.4(17) . . . . ? C14 C5 C6 N2 3(2) . . . . ? C14 C8 C9 C10 -1(2) . . . . ? C15 N2 C6 O2 7(3) . . . . ? C15 N2 C6 C5 -177.2(14) . . . . ? C15 N2 C7 O3 -6(2) . . . . ? C15 N2 C7 C8 177.2(13) . . . . ? C15 C16 C17 C18 51(2) . . . . ? C16 C15 C20 N3 -176.6(13) . . . . ? C16 C15 C20 C19 58.3(18) . . . . ? C16 C17 C18 C19 -52(2) . . . . ? C17 C18 C19 C20 58(2) . . . . ? C18 C19 C20 N3 175.7(13) . . . . ? C18 C19 C20 C15 -60.4(18) . . . . ? C20 N3 C21 O5 -1(2) . . . . ? C20 N3 C21 C22 -178.8(13) . . . . ? C20 N3 C32 O8 -6(2) . . . . ? C20 N3 C32 C31 173.4(14) . . . . ? C20 C15 C16 C17 -54.3(19) . . . . ? C21 N3 C20 C15 -59.4(18) . . . . ? C21 N3 C20 C19 64.3(18) . . . . ? C21 N3 C32 O8 -179.7(14) . . . . ? C21 N3 C32 C31 0(2) . . . . ? C21 C22 C23 C24 177.5(14) . . . . ? C21 C22 C33 C31 3(2) . . . . ? C21 C22 C33 C34 178.1(15) . . . . ? C22 C23 C24 C25 4(2) . . . . ? C22 C33 C34 C25 4(2) . . . . ? C22 C33 C34 C28 -174.0(17) . . . . ? C23 C22 C33 C31 -177.4(15) . . . . ? C23 C22 C33 C34 -2(2) . . . . ? C23 C24 C25 C26 178.6(15) . . . . ? C23 C24 C25 C34 -2(2) . . . . ? C24 C25 C26 O6 1(3) . . . . ? C24 C25 C26 N4 178.2(16) . . . . ? C24 C25 C34 C28 176.1(17) . . . . ? C24 C25 C34 C33 -2(2) . . . . ? C26 N4 C27 O7 167.9(19) . . . . ? C26 N4 C27 C28 -15(2) . . . . ? C26 N4 C35 C36 -103.4(17) . . . . ? C26 N4 C35 C40 129.2(15) . . . . ? C26 C25 C34 C28 -4(2) . . . . ? C26 C25 C34 C33 177.2(15) . . . . ? C27 N4 C26 O6 -171.1(16) . . . . ? C27 N4 C26 C25 12(2) . . . . ? C27 N4 C35 C36 67.6(19) . . . . ? C27 N4 C35 C40 -59.8(18) . . . . ? C27 C28 C29 C30 179.4(17) . . . . ? C27 C28 C34 C25 1(3) . . . . ? C27 C28 C34 C33 179.1(16) . . . . ? C28 C29 C30 C31 1(3) . . . . ? C29 C28 C34 C25 -176.6(18) . . . . ? C29 C28 C34 C33 2(3) . . . . ? C29 C30 C31 C32 -177.1(17) . . . . ? C29 C30 C31 C33 2(3) . . . . ? C30 C31 C32 O8 6(3) . . . . ? C30 C31 C32 N3 -173.9(17) . . . . ? C30 C31 C33 C22 172.7(16) . . . . ? C30 C31 C33 C34 -3(2) . . . . ? C31 C33 C34 C25 179.7(15) . . . . ? C31 C33 C34 C28 1(2) . . . . ? C32 N3 C20 C15 127.0(15) . . . . ? C32 N3 C20 C19 -109.3(16) . . . . ? C32 N3 C21 O5 172.0(15) . . . . ? C32 N3 C21 C22 -6(2) . . . . ? C32 C31 C33 C22 -9(2) . . . . ? C32 C31 C33 C34 175.8(15) . . . . ? C33 C22 C23 C24 -2(2) . . . . ? C33 C31 C32 O8 -173.0(16) . . . . ? C33 C31 C32 N3 7(2) . . . . ? C34 C25 C26 O6 -178.5(16) . . . . ? C34 C25 C26 N4 -1(2) . . . . ? C34 C28 C29 C30 -3(3) . . . . ? C35 N4 C26 O6 -1(2) . . . . ? C35 N4 C26 C25 -178.3(14) . . . . ? C35 N4 C27 O7 -2(3) . . . . ? C35 N4 C27 C28 175.2(14) . . . . ? C35 C36 C37 C38 52(2) . . . . ? C36 C35 C40 N5 -175.2(13) . . . . ? C36 C35 C40 C39 61.6(17) . . . . ? C36 C37 C38 C39 -53(2) . . . . ? C37 C38 C39 C40 56.0(19) . . . . ? C38 C39 C40 N5 175.2(13) . . . . ? C38 C39 C40 C35 -59.4(17) . . . . ? C40 N5 C41 O9 7(3) . . . . ? C40 N5 C41 C42 -176.5(15) . . . . ? C40 N5 C52 O12 1(3) . . . . ? C40 N5 C52 C51 178.7(17) . . . . ? C40 C35 C36 C37 -56.6(19) . . . . ? C41 N5 C40 C35 -60(2) . . . . ? C41 N5 C40 C39 63.2(19) . . . . ? C41 N5 C52 O12 -172(2) . . . . ? C41 N5 C52 C51 5(3) . . . . ? C41 C42 C43 C44 179.3(19) . . . . ? C41 C42 C53 C51 3(3) . . . . ? C41 C42 C53 C54 -176.4(15) . . . . ? C42 C43 C44 C45 -1(3) . . . . ? C42 C53 C54 C45 -5(2) . . . . ? C42 C53 C54 C48 -176.2(16) . . . . ? C43 C42 C53 C51 -175.3(17) . . . . ? C43 C42 C53 C54 5(3) . . . . ? C43 C44 C45 C46 -179.1(17) . . . . ? C43 C44 C45 C54 1(3) . . . . ? C44 C45 C46 O10 -2(3) . . . . ? C44 C45 C46 N6 175.9(17) . . . . ? C44 C45 C54 C48 172.6(18) . . . . ? C44 C45 C54 C53 1(3) . . . . ? C46 N6 C47 O11 168.9(15) . . . . ? C46 N6 C47 C48 -14(2) . . . . ? C46 N6 C55 C56 -100.4(16) . . . . ? C46 N6 C55 C60 134.7(15) . . . . ? C46 C45 C54 C48 -7(2) . . . . ? C46 C45 C54 C53 -178.1(14) . . . . ? C47 N6 C46 O10 -166.6(16) . . . . ? C47 N6 C46 C45 15(2) . . . . ? C47 N6 C55 C56 69.0(19) . . . . ? C47 N6 C55 C60 -56(2) . . . . ? C47 C48 C49 C50 -178.3(16) . . . . ? C47 C48 C54 C45 8(2) . . . . ? C47 C48 C54 C53 179.3(14) . . . . ? C48 C49 C50 C51 -7(3) . . . . ? C49 C48 C54 C45 -172.3(15) . . . . ? C49 C48 C54 C53 -1(2) . . . . ? C49 C50 C51 C52 -177.1(18) . . . . ? C49 C50 C51 C53 10(3) . . . . ? C50 C51 C52 O12 1(3) . . . . ? C50 C51 C52 N5 -176.1(18) . . . . ? C50 C51 C53 C42 172.4(17) . . . . ? C50 C51 C53 C54 -8(2) . . . . ? C51 C53 C54 C45 176.0(15) . . . . ? C51 C53 C54 C48 5(2) . . . . ? C52 N5 C40 C35 126.3(16) . . . . ? C52 N5 C40 C39 -110.3(17) . . . . ? C52 N5 C41 O9 179.8(18) . . . . ? C52 N5 C41 C42 -3(3) . . . . ? C52 C51 C53 C42 -1(3) . . . . ? C52 C51 C53 C54 178.2(17) . . . . ? C53 C42 C43 C44 -3(3) . . . . ? C53 C51 C52 O12 175(2) . . . . ? C53 C51 C52 N5 -3(3) . . . . ? C54 C45 C46 O10 177.3(17) . . . . ? C54 C45 C46 N6 -5(2) . . . . ? C54 C48 C49 C50 3(2) . . . . ? C55 N6 C46 O10 2(2) . . . . ? C55 N6 C46 C45 -175.7(14) . . . . ? C55 N6 C47 O11 0(2) . . . . ? C55 N6 C47 C48 177.3(14) . . . . ? C55 C56 C57 C58 57.8(18) . . . . ? C56 C55 C60 N1 -167.3(13) . . . . ? C56 C55 C60 C59 64.1(17) . . . . ? C56 C57 C58 C59 -54(2) . . . . ? C57 C58 C59 C60 53.0(19) . . . . ? C58 C59 C60 N1 171.6(13) . . . . ? C58 C59 C60 C55 -59.1(18) . . . . ? C60 N1 C1 O1 -2(2) . . . . ? C60 N1 C1 C2 -177.8(14) . . . . ? C60 N1 C12 O4 -1(2) . . . . ? C60 N1 C12 C11 179.7(13) . . . . ? C60 C55 C56 C57 -63.5(17) . . . . ? O13 C61 C62 C63 0(3) . . . . ? O13 C61 C62 C73 177(2) . . . . ? O15 C67 C68 C69 2(3) . . . . ? O15 C67 C68 C74 -179.3(19) . . . . ? O17 C81 C82 C83 5(2) . . . . ? O17 C81 C82 C92 179.8(16) . . . . ? O19 C87 C88 C89 0(2) . . . . ? O19 C87 C88 C93 -179.8(17) . . . . ? O20 C01V C91 C90 -4(2) . . . . ? O20 C01V C91 C92 179.9(15) . . . . ? O21 C100 C101 C102 -5(2) . . . . ? O21 C100 C101 C112 172.7(15) . . . . ? O23 C106 C107 C108 -3(3) . . . . ? O23 C106 C107 C113 175.3(17) . . . . ? N7 C61 C62 C63 -177.3(18) . . . . ? N7 C61 C62 C73 0(3) . . . . ? N8 C67 C68 C69 177.7(17) . . . . ? N8 C67 C68 C74 -3(3) . . . . ? N8 C75 C76 C77 174.8(14) . . . . ? N8 C75 C80 N9 -47.5(18) . . . . ? N8 C75 C80 C79 -173.7(13) . . . . ? N9 C01V C91 C90 178.2(15) . . . . ? N9 C01V C91 C92 2(2) . . . . ? N9 C81 C82 C83 -176.7(15) . . . . ? N9 C81 C82 C92 -2(2) . . . . ? N10 C87 C88 C89 178.5(14) . . . . ? N10 C87 C88 C93 -1(2) . . . . ? N10 C94 C95 C96 170.9(13) . . . . ? N10 C94 C99 N11 -39.7(19) . . . . ? N10 C94 C99 C98 -168.5(13) . . . . ? N11 C100 C101 C102 175.9(15) . . . . ? N11 C100 C101 C112 -7(2) . . . . ? N12 C106 C107 C108 175.3(15) . . . . ? N12 C106 C107 C113 -7(2) . . . . ? N12 C114 C115 C116 171.4(13) . . . . ? N12 C114 C119 N7 -41(2) . . . . ? N12 C114 C119 C118 -166.5(14) . . . . ? C01V N9 C80 C75 -62.2(18) . . . . ? C01V N9 C80 C79 62.2(19) . . . . ? C01V N9 C81 O17 -177.6(16) . . . . ? C01V N9 C81 C82 4(2) . . . . ? C01V C91 C92 C82 0(2) . . . . ? C01V C91 C92 C93 -178.8(14) . . . . ? C61 N7 C72 O16 174.3(18) . . . . ? C61 N7 C72 C71 -2(3) . . . . ? C61 N7 C119 C114 133.4(16) . . . . ? C61 N7 C119 C118 -102.8(18) . . . . ? C61 C62 C63 C64 -179.5(18) . . . . ? C61 C62 C73 C71 -3(3) . . . . ? C61 C62 C73 C74 -178.8(17) . . . . ? C62 C63 C64 C65 -2(3) . . . . ? C62 C73 C74 C65 -1(2) . . . . ? C62 C73 C74 C68 176.8(16) . . . . ? C63 C62 C73 C71 174.9(17) . . . . ? C63 C62 C73 C74 -1(3) . . . . ? C63 C64 C65 C66 -178.8(17) . . . . ? C63 C64 C65 C74 0(3) . . . . ? C64 C65 C66 O14 -3(3) . . . . ? C64 C65 C66 N8 -178.9(15) . . . . ? C64 C65 C74 C68 -175.9(15) . . . . ? C64 C65 C74 C73 2(2) . . . . ? C66 N8 C67 O15 -174.8(18) . . . . ? C66 N8 C67 C68 9(3) . . . . ? C66 N8 C75 C76 67(2) . . . . ? C66 N8 C75 C80 -59(2) . . . . ? C66 C65 C74 C68 3(2) . . . . ? C66 C65 C74 C73 -179.4(15) . . . . ? C67 N8 C66 O14 175.7(17) . . . . ? C67 N8 C66 C65 -9(3) . . . . ? C67 N8 C75 C76 -112.4(17) . . . . ? C67 N8 C75 C80 121.9(17) . . . . ? C67 C68 C69 C70 178.8(17) . . . . ? C67 C68 C74 C65 -2(2) . . . . ? C67 C68 C74 C73 179.5(16) . . . . ? C68 C69 C70 C71 3(3) . . . . ? C69 C68 C74 C65 176.7(16) . . . . ? C69 C68 C74 C73 -1(2) . . . . ? C69 C70 C71 C72 179.2(15) . . . . ? C69 C70 C71 C73 -3(3) . . . . ? C70 C71 C72 O16 0(2) . . . . ? C70 C71 C72 N7 176.4(16) . . . . ? C70 C71 C73 C62 -174.2(16) . . . . ? C70 C71 C73 C74 2(3) . . . . ? C71 C73 C74 C65 -177.3(15) . . . . ? C71 C73 C74 C68 1(2) . . . . ? C72 N7 C61 O13 -175(2) . . . . ? C72 N7 C61 C62 2(3) . . . . ? C72 N7 C119 C114 -54(2) . . . . ? C72 N7 C119 C118 70(2) . . . . ? C72 C71 C73 C62 3(2) . . . . ? C72 C71 C73 C74 178.9(15) . . . . ? C73 C62 C63 C64 3(3) . . . . ? C73 C71 C72 O16 -177.2(17) . . . . ? C73 C71 C72 N7 -1(2) . . . . ? C74 C65 C66 O14 178.3(16) . . . . ? C74 C65 C66 N8 3(2) . . . . ? C74 C68 C69 C70 0(3) . . . . ? C75 N8 C66 O14 -4(3) . . . . ? C75 N8 C66 C65 171.8(14) . . . . ? C75 N8 C67 O15 5(3) . . . . ? C75 N8 C67 C68 -171.5(15) . . . . ? C75 C76 C77 C78 54(2) . . . . ? C76 C75 C80 N9 -173.3(13) . . . . ? C76 C75 C80 C79 60.6(17) . . . . ? C76 C77 C78 C79 -56(2) . . . . ? C77 C78 C79 C80 56.9(19) . . . . ? C78 C79 C80 N9 173.2(14) . . . . ? C78 C79 C80 C75 -60.0(18) . . . . ? C80 N9 C01V O20 4(2) . . . . ? C80 N9 C01V C91 -178.8(13) . . . . ? C80 N9 C81 O17 -3(2) . . . . ? C80 N9 C81 C82 179.0(13) . . . . ? C80 C75 C76 C77 -57.7(19) . . . . ? C81 N9 C01V O20 178.0(16) . . . . ? C81 N9 C01V C91 -5(2) . . . . ? C81 N9 C80 C75 122.9(15) . . . . ? C81 N9 C80 C79 -112.7(15) . . . . ? C81 C82 C83 C84 -178.5(15) . . . . ? C81 C82 C92 C91 0(2) . . . . ? C81 C82 C92 C93 178.8(14) . . . . ? C82 C83 C84 C85 -3(3) . . . . ? C82 C92 C93 C85 2(2) . . . . ? C82 C92 C93 C88 179.1(15) . . . . ? C83 C82 C92 C91 174.5(16) . . . . ? C83 C82 C92 C93 -7(2) . . . . ? C83 C84 C85 C86 179.2(16) . . . . ? C83 C84 C85 C93 -2(3) . . . . ? C84 C85 C86 O18 0(3) . . . . ? C84 C85 C86 N10 -177.9(16) . . . . ? C84 C85 C93 C88 -174.5(17) . . . . ? C84 C85 C93 C92 2(3) . . . . ? C86 N10 C87 O19 -172.2(17) . . . . ? C86 N10 C87 C88 9(2) . . . . ? C86 N10 C94 C95 73.4(19) . . . . ? C86 N10 C94 C99 -55(2) . . . . ? C86 C85 C93 C88 4(3) . . . . ? C86 C85 C93 C92 -179.0(15) . . . . ? C87 N10 C86 O18 171.3(16) . . . . ? C87 N10 C86 C85 -10(2) . . . . ? C87 N10 C94 C95 -96.4(16) . . . . ? C87 N10 C94 C99 134.8(14) . . . . ? C87 C88 C89 C90 -176.3(14) . . . . ? C87 C88 C93 C85 -5(3) . . . . ? C87 C88 C93 C92 178.0(14) . . . . ? C88 C89 C90 C91 -1(2) . . . . ? C89 C88 C93 C85 175.1(16) . . . . ? C89 C88 C93 C92 -2(3) . . . . ? C89 C90 C91 C01V -179.6(14) . . . . ? C89 C90 C91 C92 -4(2) . . . . ? C90 C91 C92 C82 -176.3(15) . . . . ? C90 C91 C92 C93 5(2) . . . . ? C91 C92 C93 C85 -179.5(15) . . . . ? C91 C92 C93 C88 -3(2) . . . . ? C92 C82 C83 C84 7(3) . . . . ? C93 C85 C86 O18 -178.5(17) . . . . ? C93 C85 C86 N10 3(2) . . . . ? C93 C88 C89 C90 3(2) . . . . ? C94 N10 C86 O18 3(3) . . . . ? C94 N10 C86 C85 -179.0(14) . . . . ? C94 N10 C87 O19 -3(2) . . . . ? C94 N10 C87 C88 178.5(13) . . . . ? C94 C95 C96 C97 52.8(19) . . . . ? C95 C94 C99 N11 -167.5(13) . . . . ? C95 C94 C99 C98 63.6(17) . . . . ? C95 C96 C97 C98 -53(2) . . . . ? C96 C97 C98 C99 57.0(19) . . . . ? C97 C98 C99 N11 171.2(13) . . . . ? C97 C98 C99 C94 -58.1(17) . . . . ? C99 N11 C100 O21 4(2) . . . . ? C99 N11 C100 C101 -176.7(14) . . . . ? C99 N11 C111 O24 5(2) . . . . ? C99 N11 C111 C110 -178.2(15) . . . . ? C99 C94 C95 C96 -59.9(18) . . . . ? C100 N11 C99 C94 127.1(15) . . . . ? C100 N11 C99 C98 -106.6(16) . . . . ? C100 N11 C111 O24 178.2(15) . . . . ? C100 N11 C111 C110 -5(2) . . . . ? C100 C101 C102 C103 -178.4(15) . . . . ? C100 C101 C112 C110 -2(2) . . . . ? C100 C101 C112 C113 -178.4(14) . . . . ? C101 C102 C103 C104 -2(3) . . . . ? C101 C112 C113 C104 -4(2) . . . . ? C101 C112 C113 C107 175.6(14) . . . . ? C102 C101 C112 C110 175.9(15) . . . . ? C102 C101 C112 C113 -1(2) . . . . ? C102 C103 C104 C105 -179.3(16) . . . . ? C102 C103 C104 C113 -3(2) . . . . ? C103 C104 C105 O22 -3(3) . . . . ? C103 C104 C105 N12 176.8(14) . . . . ? C103 C104 C113 C107 -173.9(13) . . . . ? C103 C104 C113 C112 6(2) . . . . ? C105 N12 C106 O23 -171.8(16) . . . . ? C105 N12 C106 C107 10(2) . . . . ? C105 N12 C114 C115 75.9(18) . . . . ? C105 N12 C114 C119 -53(2) . . . . ? C105 C104 C113 C107 3(2) . . . . ? C105 C104 C113 C112 -177.4(15) . . . . ? C106 N12 C105 O22 173.1(16) . . . . ? C106 N12 C105 C104 -7(2) . . . . ? C106 N12 C114 C115 -103.9(17) . . . . ? C106 N12 C114 C119 127.7(16) . . . . ? C106 C107 C108 C109 -178.8(17) . . . . ? C106 C107 C113 C104 0(2) . . . . ? C106 C107 C113 C112 -179.7(14) . . . . ? C107 C108 C109 C110 -2(3) . . . . ? C108 C107 C113 C104 178.5(14) . . . . ? C108 C107 C113 C112 -1(2) . . . . ? C108 C109 C110 C111 178.1(16) . . . . ? C108 C109 C110 C112 -1(3) . . . . ? C109 C110 C111 O24 -6(3) . . . . ? C109 C110 C111 N11 177.0(16) . . . . ? C109 C110 C112 C101 -173.9(16) . . . . ? C109 C110 C112 C113 3(2) . . . . ? C110 C112 C113 C104 178.8(14) . . . . ? C110 C112 C113 C107 -1(2) . . . . ? C111 N11 C99 C94 -59.2(19) . . . . ? C111 N11 C99 C98 67.1(19) . . . . ? C111 N11 C100 O21 -169.6(15) . . . . ? C111 N11 C100 C101 10(2) . . . . ? C111 C110 C112 C101 7(2) . . . . ? C111 C110 C112 C113 -176.7(14) . . . . ? C112 C101 C102 C103 4(2) . . . . ? C112 C110 C111 O24 173.6(15) . . . . ? C112 C110 C111 N11 -3(2) . . . . ? C113 C104 C105 O22 -179.3(16) . . . . ? C113 C104 C105 N12 1(2) . . . . ? C113 C107 C108 C109 3(2) . . . . ? C114 N12 C105 O22 -7(2) . . . . ? C114 N12 C105 C104 173.5(15) . . . . ? C114 N12 C106 O23 8(2) . . . . ? C114 N12 C106 C107 -170.4(15) . . . . ? C114 C115 C116 C117 50(2) . . . . ? C115 C114 C119 N7 -169.1(14) . . . . ? C115 C114 C119 C118 65.2(19) . . . . ? C115 C116 C117 C118 -49(2) . . . . ? C116 C117 C118 C119 55(2) . . . . ? C117 C118 C119 N7 170.5(14) . . . . ? C117 C118 C119 C114 -62.8(18) . . . . ? C119 N7 C61 O13 -3(3) . . . . ? C119 N7 C61 C62 174.4(16) . . . . ? C119 N7 C72 O16 2(3) . . . . ? C119 N7 C72 C71 -173.8(14) . . . . ? C119 C114 C115 C116 -57.0(19) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code 1 0 0 50.7238 2.97722 -2 1 0 0 50.7238 2.97722 1 2 0 0 983.832 56.8376 -2 2 0 0 983.832 56.8376 1 3 0 0 48.0554 2.91029 -2 3 0 0 48.0554 2.91029 1 4 0 0 3832.16 213.936 -2 4 0 0 3832.16 213.936 1 5 0 0 115.97 7.86149 -2 5 0 0 115.97 7.86149 1 6 0 0 87.0183 6.16094 -2 6 0 0 87.0183 6.16094 1 7 0 0 161.645 10.9947 -2 7 0 0 161.645 10.9947 1 8 0 0 25.3309 2.71555 -2 8 0 0 25.3309 2.71555 1 9 0 0 89.5495 10.9135 -2 9 0 0 89.5495 10.9135 1 10 0 0 46.8099 4.16888 -2 10 0 0 46.8099 4.16888 1 11 0 0 112.306 8.39801 -2 11 0 0 112.306 8.39801 1 12 0 0 54.5714 4.79016 -2 12 0 0 54.5714 4.79016 1 13 0 0 185.099 11.0803 -2 13 0 0 185.099 11.0803 1 14 0 0 116.828 8.71274 -2 14 0 0 116.828 8.71274 1 15 0 0 66.8901 8.41742 -2 15 0 0 66.8901 8.41742 1 16 0 0 92.0429 10.6196 -2 16 0 0 92.0429 10.6196 1 17 0 0 186.549 10.3878 -2 17 0 0 186.549 10.3878 1 -18 1 0 97.7955 9.49695 -2 -18 1 0 97.7955 9.49695 1 -17 1 0 19.6502 2.69863 -2 -17 1 0 19.6502 2.69863 1 -16 1 0 9.32937 2.0053 -2 -16 1 0 9.32937 2.0053 1 -15 1 0 84.6412 6.6252 -2 -15 1 0 84.6412 6.6252 1 -14 1 0 163.2 17.3748 -2 -14 1 0 163.2 17.3748 1 -13 1 0 333.229 16.7121 -2 -13 1 0 333.229 16.7121 1 -12 1 0 224.705 13.1372 -2 -12 1 0 224.705 13.1372 1 -11 1 0 112.581 8.44893 -2 -11 1 0 112.581 8.44893 1 -10 1 0 58.6134 4.84307 -2 -10 1 0 58.6134 4.84307 1 -9 1 0 11.1539 1.422 -2 -9 1 0 11.1539 1.422 1 -8 1 0 139.222 9.67461 -2 -8 1 0 139.222 9.67461 1 -7 1 0 50.0166 3.93291 -2 -7 1 0 50.0166 3.93291 1 -6 1 0 300.785 19.8263 -2 -6 1 0 300.785 19.8263 1 -5 1 0 33.6225 2.70377 -2 -5 1 0 33.6225 2.70377 1 -4 1 0 3167.52 204.993 -2 -4 1 0 3167.52 204.993 1 -3 1 0 82.9572 5.56134 -2 -3 1 0 82.9572 5.56134 1 -2 1 0 1421.35 82.0792 -2 -2 1 0 1421.35 82.0792 1 -1 1 0 315.115 12.8965 -2 -1 1 0 315.115 12.8965 1 0 1 0 81.4344 3.36139 -2 0 1 0 81.4344 3.36139 1 1 1 0 148.69 5.72807 -2 1 1 0 148.69 5.72807 1 2 1 0 64.3329 3.8363 -2 2 1 0 64.3329 3.8363 1 3 1 0 397.566 22.324 -2 3 1 0 397.566 22.324 1 4 1 0 300.225 19.6727 -2 4 1 0 300.225 19.6727 1 5 1 0 98.9571 6.84078 -2 5 1 0 98.9571 6.84078 1 6 1 0 404.642 26.5732 -2 6 1 0 404.642 26.5732 1 7 1 0 1283.34 83.4695 -2 7 1 0 1283.34 83.4695 1 8 1 0 155.294 10.7589 -2 8 1 0 155.294 10.7589 1 9 1 0 86.1334 7.17224 -2 9 1 0 86.1334 7.17224 1 10 1 0 371.996 21.4283 -2 10 1 0 371.996 21.4283 1 11 1 0 0.08174 1.44763 -2 11 1 0 0.08174 1.44763 1 12 1 0 15.2205 4.52038 -2 12 1 0 15.2205 4.52038 1 13 1 0 273.204 19.567 -2 13 1 0 273.204 19.567 1 14 1 0 271.197 18.5004 -2 14 1 0 271.197 18.5004 1 15 1 0 0.15217 1.85143 -2 15 1 0 0.15217 1.85143 1 16 1 0 11.5029 2.02801 -2 16 1 0 11.5029 2.02801 1 17 1 0 6.92922 1.70409 -2 17 1 0 6.92922 1.70409 1 -18 2 0 32.8631 4.08425 -2 -18 2 0 32.8631 4.08425 1 -17 2 0 87.0935 6.52848 -2 -17 2 0 87.0935 6.52848 1 -16 2 0 1.69676 1.77631 -2 -16 2 0 1.69676 1.77631 1 -15 2 0 16.9818 2.6597 -2 -15 2 0 16.9818 2.6597 1 -14 2 0 121.979 8.96533 -2 -14 2 0 121.979 8.96533 1 -13 2 0 73.3814 4.99214 -2 -13 2 0 73.3814 4.99214 1 -12 2 0 292.024 14.6631 -2 -12 2 0 292.024 14.6631 1 -11 2 0 145.29 7.59936 -2 -11 2 0 145.29 7.59936 1 -10 2 0 216.621 9.27226 -2 -10 2 0 216.621 9.27226 1 -9 2 0 63.2612 3.86104 -2 -9 2 0 63.2612 3.86104 1 -8 2 0 3879.2 196.938 -2 -8 2 0 3879.2 196.938 1 -7 2 0 238.322 12.4387 -2 -7 2 0 238.322 12.4387 1 -6 2 0 1466.17 95.1351 -2 -6 2 0 1466.17 95.1351 1 -5 2 0 64.2606 4.55142 -2 -5 2 0 64.2606 4.55142 1 -4 2 0 1651.15 106.961 -2 -4 2 0 1651.15 106.961 1 -3 2 0 32.0243 1.97885 -2 -3 2 0 32.0243 1.97885 1 -2 2 0 1581.98 74.589 -2 -2 2 0 1581.98 74.589 1 -1 2 0 300.637 12.3273 -2 -1 2 0 300.637 12.3273 1 0 2 0 6.07252 0.48636 -2 0 2 0 6.07252 0.48636 1 1 2 0 72.4445 3.53397 -2 1 2 0 72.4445 3.53397 1 2 2 0 33.4586 1.95116 -2 2 2 0 33.4586 1.95116 1 3 2 0 465.155 23.7114 -2 3 2 0 465.155 23.7114 1 4 2 0 42.0084 3.25966 -2 4 2 0 42.0084 3.25966 1 5 2 0 107.359 8.78814 -2 5 2 0 107.359 8.78814 1 6 2 0 478.812 31.4339 -2 6 2 0 478.812 31.4339 1 7 2 0 15.6456 2.197 -2 7 2 0 15.6456 2.197 1 8 2 0 90.5269 11.1593 -2 8 2 0 90.5269 11.1593 1 9 2 0 276.47 21.0305 -2 9 2 0 276.47 21.0305 1 10 2 0 107.978 6.79138 -2 10 2 0 107.978 6.79138 1 11 2 0 20.9499 2.18248 -2 11 2 0 20.9499 2.18248 1 12 2 0 155.051 11.6516 -2 12 2 0 155.051 11.6516 1 13 2 0 24.0609 3.45392 -2 13 2 0 24.0609 3.45392 1 14 2 0 145.587 10.583 -2 14 2 0 145.587 10.583 1 15 2 0 72.0717 6.03543 -2 15 2 0 72.0717 6.03543 1 16 2 0 18.1335 2.25003 -2 16 2 0 18.1335 2.25003 1 17 2 0 0.9883 1.49142 -2 17 2 0 0.9883 1.49142 1 -18 3 0 17.5574 3.02962 -2 -18 3 0 17.5574 3.02962 1 -17 3 0 -0.6168 1.10482 -2 -17 3 0 -0.6168 1.10482 1 -16 3 0 29.5701 3.18511 -2 -16 3 0 29.5701 3.18511 1 -15 3 0 42.7626 4.02688 -2 -15 3 0 42.7626 4.02688 1 -14 3 0 169.975 11.9516 -2 -14 3 0 169.975 11.9516 1 -13 3 0 245.476 14.3762 -2 -13 3 0 245.476 14.3762 1 -12 3 0 86.8264 5.65925 -2 -12 3 0 86.8264 5.65925 1 -11 3 0 94.3369 5.05157 -2 -11 3 0 94.3369 5.05157 1 -10 3 0 779.67 33.8595 -2 -10 3 0 779.67 33.8595 1 -9 3 0 146.354 7.97468 -2 -9 3 0 146.354 7.97468 1 -8 3 0 53.5174 3.3109 -2 -8 3 0 53.5174 3.3109 1 -7 3 0 42.6382 2.70392 -2 -7 3 0 42.6382 2.70392 1 -6 3 0 328.26 16.9172 -2 -6 3 0 328.26 16.9172 1 -5 3 0 45.4718 2.64024 -2 -5 3 0 45.4718 2.64024 1 -4 3 0 453.63 20.6317 -2 -4 3 0 453.63 20.6317 1 -3 3 0 977.035 49.6376 -2 -3 3 0 977.035 49.6376 1 -2 3 0 17.0381 1.37657 -2 -2 3 0 17.0381 1.37657 1 -1 3 0 483.491 22.8722 -2 -1 3 0 483.491 22.8722 1 0 3 0 438.852 20.7834 -2 0 3 0 438.852 20.7834 1 1 3 0 487.415 23.0789 -2 1 3 0 487.415 23.0789 1 2 3 0 59.1904 2.84339 -2 2 3 0 59.1904 2.84339 1 3 3 0 463.153 30.642 -2 3 3 0 463.153 30.642 1 4 3 0 398.923 26.1921 -2 4 3 0 398.923 26.1921 1 5 3 0 130.481 9.02761 -2 5 3 0 130.481 9.02761 1 6 3 0 456.108 35.5622 -2 6 3 0 456.108 35.5622 1 7 3 0 21.6812 4.54178 -2 7 3 0 21.6812 4.54178 1 8 3 0 14.572 1.94998 -2 8 3 0 14.572 1.94998 1 9 3 0 143.323 11.4196 -2 9 3 0 143.323 11.4196 1 10 3 0 567.405 32.4655 -2 10 3 0 567.405 32.4655 1 11 3 0 6.57859 1.48047 -2 11 3 0 6.57859 1.48047 1 12 3 0 66.8394 4.77109 -2 12 3 0 66.8394 4.77109 1 13 3 0 -0.08 2.23028 -2 13 3 0 -0.08 2.23028 1 14 3 0 79.9278 8.78302 -2 14 3 0 79.9278 8.78302 1 15 3 0 2.60425 1.75763 -2 15 3 0 2.60425 1.75763 1 16 3 0 59.5126 3.98773 -2 16 3 0 59.5126 3.98773 1 17 3 0 13.7321 1.94035 -2 17 3 0 13.7321 1.94035 1 -18 4 0 15.5659 2.7083 -2 -18 4 0 15.5659 2.7083 1 -17 4 0 9.28714 1.37938 -2 -17 4 0 9.28714 1.37938 1 -16 4 0 10.5947 1.91781 -2 -16 4 0 10.5947 1.91781 1 -15 4 0 26.2283 2.98779 -2 -15 4 0 26.2283 2.98779 1 -14 4 0 45.6004 4.15378 -2 -14 4 0 45.6004 4.15378 1 -13 4 0 244.334 14.3328 -2 -13 4 0 244.334 14.3328 1 -12 4 0 372.075 21.223 -2 -12 4 0 372.075 21.223 1 -11 4 0 156.304 7.99864 -2 -11 4 0 156.304 7.99864 1 -10 4 0 94.5602 5.02137 -2 -10 4 0 94.5602 5.02137 1 -9 4 0 79.4613 5.97285 -2 -9 4 0 79.4613 5.97285 1 -8 4 0 632.777 32.47 -2 -8 4 0 632.777 32.47 1 -7 4 0 74.2511 4.2183 -2 -7 4 0 74.2511 4.2183 1 -6 4 0 225.23 11.7082 -2 -6 4 0 225.23 11.7082 1 -5 4 0 43.8776 2.58698 -2 -5 4 0 43.8776 2.58698 1 -4 4 0 236.463 13.8599 -2 -4 4 0 236.463 13.8599 1 -3 4 0 158.475 9.35804 -2 -3 4 0 158.475 9.35804 1 -2 4 0 1756.84 101.497 -2 -2 4 0 1756.84 101.497 1 -1 4 0 67.1513 4.14586 -2 -1 4 0 67.1513 4.14586 1 0 4 0 71.4615 4.41834 -2 0 4 0 71.4615 4.41834 1 1 4 0 177.634 10.5096 -2 1 4 0 177.634 10.5096 1 2 4 0 2325.29 119.06 -2 2 4 0 2325.29 119.06 1 3 4 0 238.009 16.122 -2 3 4 0 238.009 16.122 1 4 4 0 131.838 9.29871 -2 4 4 0 131.838 9.29871 1 5 4 0 701.54 46.4133 -2 5 4 0 701.54 46.4133 1 7 4 0 71.4054 9.52889 -2 7 4 0 71.4054 9.52889 1 8 4 0 64.5909 5.27819 -2 8 4 0 64.5909 5.27819 1 9 4 0 243.059 14.2218 -2 9 4 0 243.059 14.2218 1 10 4 0 71.6522 4.85307 -2 10 4 0 71.6522 4.85307 1 11 4 0 52.3182 4.07056 -2 11 4 0 52.3182 4.07056 1 12 4 0 7.16999 1.64207 -2 12 4 0 7.16999 1.64207 1 13 4 0 17.0324 3.86443 -2 13 4 0 17.0324 3.86443 1 14 4 0 54.1787 4.472 -2 14 4 0 54.1787 4.472 1 15 4 0 37.7297 3.06844 -2 15 4 0 37.7297 3.06844 1 16 4 0 15.4359 1.89745 -2 16 4 0 15.4359 1.89745 1 -17 5 0 3.40085 1.06347 -2 -17 5 0 3.40085 1.06347 1 -16 5 0 5.16059 1.28078 -2 -16 5 0 5.16059 1.28078 1 -15 5 0 137.881 9.77975 -2 -15 5 0 137.881 9.77975 1 -14 5 0 147.238 10.4785 -2 -14 5 0 147.238 10.4785 1 -13 5 0 83.2249 6.25608 -2 -13 5 0 83.2249 6.25608 1 -12 5 0 29.8572 2.29492 -2 -12 5 0 29.8572 2.29492 1 -11 5 0 0.61853 1.07347 -2 -11 5 0 0.61853 1.07347 1 -10 5 0 149.855 8.81849 -2 -10 5 0 149.855 8.81849 1 -9 5 0 30.1834 3.55647 -2 -9 5 0 30.1834 3.55647 1 -8 5 0 17.3127 1.7418 -2 -8 5 0 17.3127 1.7418 1 -7 5 0 70.1963 4.56633 -2 -7 5 0 70.1963 4.56633 1 -6 5 0 21.417 1.90974 -2 -6 5 0 21.417 1.90974 1 -5 5 0 834.271 48.3978 -2 -5 5 0 834.271 48.3978 1 -4 5 0 229.281 13.4935 -2 -4 5 0 229.281 13.4935 1 -3 5 0 580.582 33.7095 -2 -3 5 0 580.582 33.7095 1 -2 5 0 226.803 13.3274 -2 -2 5 0 226.803 13.3274 1 -1 5 0 177.288 9.26741 -2 -1 5 0 177.288 9.26741 1 0 5 0 30.7656 2.04896 -2 0 5 0 30.7656 2.04896 1 1 5 0 186.111 11.0438 -2 1 5 0 186.111 11.0438 1 2 5 0 3241.13 165.927 -2 2 5 0 3241.13 165.927 1 3 5 0 228.66 15.6603 -2 3 5 0 228.66 15.6603 1 4 5 0 5.07672 1.91898 -2 4 5 0 5.07672 1.91898 1 5 5 0 366.148 40.2507 -2 5 5 0 366.148 40.2507 1 6 5 0 392.897 43.2465 -2 6 5 0 392.897 43.2465 1 7 5 0 8.96285 1.46064 -2 7 5 0 8.96285 1.46064 1 8 5 0 64.0446 3.54842 -2 8 5 0 64.0446 3.54842 1 9 5 0 12.9127 1.81732 -2 9 5 0 12.9127 1.81732 1 10 5 0 23.8502 2.48314 -2 10 5 0 23.8502 2.48314 1 11 5 0 23.7627 2.67058 -2 11 5 0 23.7627 2.67058 1 12 5 0 74.9898 4.83431 -2 12 5 0 74.9898 4.83431 1 13 5 0 64.4765 5.10445 -2 13 5 0 64.4765 5.10445 1 14 5 0 23.0968 2.73417 -2 14 5 0 23.0968 2.73417 1 15 5 0 2.85567 1.62067 -2 15 5 0 2.85567 1.62067 1 16 5 0 9.8195 1.92637 -2 16 5 0 9.8195 1.92637 1 -17 6 0 4.19574 1.6672 -2 -17 6 0 4.19574 1.6672 1 -16 6 0 80.8626 5.73474 -2 -16 6 0 80.8626 5.73474 1 -15 6 0 37.8063 3.33637 -2 -15 6 0 37.8063 3.33637 1 -14 6 0 75.8699 5.86887 -2 -14 6 0 75.8699 5.86887 1 -13 6 0 111.809 8.11457 -2 -13 6 0 111.809 8.11457 1 -12 6 0 222.715 12.4205 -2 -12 6 0 222.715 12.4205 1 -11 6 0 16.8386 1.58251 -2 -11 6 0 16.8386 1.58251 1 -10 6 0 279.965 14.6287 -2 -10 6 0 279.965 14.6287 1 -9 6 0 20.1894 2.72728 -2 -9 6 0 20.1894 2.72728 1 -7 6 0 34.0212 2.64902 -2 -7 6 0 34.0212 2.64902 1 -6 6 0 559.262 32.6232 -2 -6 6 0 559.262 32.6232 1 -5 6 0 88.2846 5.50395 -2 -5 6 0 88.2846 5.50395 1 -4 6 0 333.337 19.5324 -2 -4 6 0 333.337 19.5324 1 -3 6 0 89.9398 5.55606 -2 -3 6 0 89.9398 5.55606 1 -2 6 0 16.5604 1.64938 -2 -2 6 0 16.5604 1.64938 1 -1 6 0 93.0307 5.71737 -2 -1 6 0 93.0307 5.71737 1 0 6 0 311.422 16.1505 -2 0 6 0 311.422 16.1505 1 1 6 0 148.121 12.6088 -2 1 6 0 148.121 12.6088 1 2 6 0 21.2389 1.92998 -2 2 6 0 21.2389 1.92998 1 3 6 0 185.889 13.0757 -2 3 6 0 185.889 13.0757 1 4 6 0 43.0095 7.60494 -2 4 6 0 43.0095 7.60494 1 5 6 0 59.0277 8.52665 -2 5 6 0 59.0277 8.52665 1 6 6 0 84.6353 7.02575 -2 6 6 0 84.6353 7.02575 1 7 6 0 48.7772 2.60753 -2 7 6 0 48.7772 2.60753 1 8 6 0 7.20733 1.29991 -2 8 6 0 7.20733 1.29991 1 9 6 0 94.0823 4.61478 -2 9 6 0 94.0823 4.61478 1 10 6 0 46.4531 3.13206 -2 10 6 0 46.4531 3.13206 1 11 6 0 3.34378 1.52148 -2 11 6 0 3.34378 1.52148 1 12 6 0 15.3001 1.9957 -2 12 6 0 15.3001 1.9957 1 13 6 0 17.5051 2.04589 -2 13 6 0 17.5051 2.04589 1 14 6 0 13.2526 2.16714 -2 14 6 0 13.2526 2.16714 1 15 6 0 63.5 3.88188 -2 15 6 0 63.5 3.88188 1 -17 7 0 0.23637 1.30937 -2 -17 7 0 0.23637 1.30937 1 -16 7 0 23.0965 2.05503 -2 -16 7 0 23.0965 2.05503 1 -15 7 0 35.6805 3.04008 -2 -15 7 0 35.6805 3.04008 1 -14 7 0 17.512 2.11481 -2 -14 7 0 17.512 2.11481 1 -13 7 0 122.777 8.57294 -2 -13 7 0 122.777 8.57294 1 -12 7 0 125.526 6.95009 -2 -12 7 0 125.526 6.95009 1 -11 7 0 73.5668 4.46426 -2 -11 7 0 73.5668 4.46426 1 -10 7 0 8.66553 1.68931 -2 -10 7 0 8.66553 1.68931 1 -9 7 0 22.8745 2.9918 -2 -9 7 0 22.8745 2.9918 1 -8 7 0 38.9463 4.1596 -2 -8 7 0 38.9463 4.1596 1 -7 7 0 120.204 10.5918 -2 -7 7 0 120.204 10.5918 1 -6 7 0 747.403 43.5171 -2 -6 7 0 747.403 43.5171 1 -5 7 0 20.0543 1.89045 -2 -5 7 0 20.0543 1.89045 1 -4 7 0 290.728 17.1412 -2 -4 7 0 290.728 17.1412 1 -3 7 0 246.628 14.5989 -2 -3 7 0 246.628 14.5989 1 -2 7 0 288.672 17.0014 -2 -2 7 0 288.672 17.0014 1 -1 7 0 17.6238 2.48955 -2 -1 7 0 17.6238 2.48955 1 0 7 0 29.6166 2.31712 -2 0 7 0 29.6166 2.31712 1 1 7 0 264.066 17.9742 -2 1 7 0 264.066 17.9742 1 2 7 0 2.83697 1.83627 -2 2 7 0 2.83697 1.83627 1 3 7 0 50.2023 8.33811 -2 3 7 0 50.2023 8.33811 1 4 7 0 138.92 11.1174 -2 4 7 0 138.92 11.1174 1 5 7 0 19.6368 2.10898 -2 5 7 0 19.6368 2.10898 1 6 7 0 72.9695 3.53834 -2 6 7 0 72.9695 3.53834 1 7 7 0 9.34861 1.26817 -2 7 7 0 9.34861 1.26817 1 8 7 0 214.046 9.21647 -2 8 7 0 214.046 9.21647 1 9 7 0 45.4841 2.82472 -2 9 7 0 45.4841 2.82472 1 10 7 0 30.0726 2.11501 -2 10 7 0 30.0726 2.11501 1 11 7 0 14.0226 1.88122 -2 11 7 0 14.0226 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-1.27 0.63 -17 1 8 -0.20 -1.27 -17 2 8 -1.71 2.02 12 2 8 -1.20 -2.93 -16 4 8 1.01 2.25 -14 7 8 2.55 0.85 7 7 8 0.95 1.15 -11 9 8 -3.01 -0.04 -8 10 8 1.18 -0.82 1 10 8 0.51 -1.60 -3 -18 9 -0.68 1.01 5 -18 9 -0.63 -2.11 -6 -17 9 -0.71 -0.09 -3 -17 9 1.79 0.05 -8 -16 9 0.64 -1.83 9 -16 9 -3.92 -0.36 -10 -15 9 0.04 -0.94 -11 -14 9 0.49 -2.56 -12 -13 9 -2.15 -0.51 12 -13 9 -0.34 0.82 -13 -12 9 1.65 -2.48 -14 -11 9 -3.14 1.19 13 -11 9 1.30 -3.36 7 -10 9 17.52 4.69 14 -8 9 0.72 -0.82 -16 -7 9 0.14 1.84 14 -7 9 -1.65 0.57 3 -6 9 5.13 0.47 14 -6 9 1.26 -0.10 3 -5 9 2.48 -3.64 14 -5 9 -0.15 0.20 -17 -4 9 -2.09 3.09 -17 -3 9 3.97 -1.45 -17 -2 9 -3.66 -0.09 13 -2 9 1.80 -2.33 -17 -1 9 2.08 -0.13 -17 0 9 -0.66 1.46 11 2 9 0.87 0.64 -16 3 9 0.11 0.02 10 3 9 -0.16 4.48 8 5 9 0.43 2.08 -14 6 9 -0.50 -2.07 7 6 9 0.25 0.05 -11 8 9 -1.36 -0.25 -9 9 9 -0.18 -0.73 1 9 9 0.95 0.95 -3 -18 10 -0.79 -0.10 4 -18 10 -1.40 -1.91 5 -18 10 -0.85 -0.65 -6 -17 10 0.39 -0.44 7 -17 10 -4.54 0.60 -8 -16 10 1.19 2.23 9 -16 10 0.40 -1.34 -10 -15 10 -0.91 0.90 10 -15 10 -3.04 -0.59 -11 -14 10 2.75 2.51 11 -14 10 -0.51 -0.20 -12 -13 10 0.11 -3.80 6 -13 10 -6.70 2.98 7 -13 10 -2.34 1.00 8 -13 10 2.24 -2.21 -13 -12 10 1.14 0.56 6 -12 10 6.45 -0.43 7 -12 10 3.01 5.04 8 -12 10 1.65 3.71 9 -12 10 -3.84 4.75 12 -12 10 0.90 2.87 -14 -11 10 -3.74 -2.29 13 -10 10 -0.89 0.26 -15 -9 10 0.59 0.64 2 -9 10 -11.17 3.09 13 -9 10 0.82 1.42 -16 -7 10 -3.45 -1.08 7 -5 10 2.03 -2.84 13 -5 10 -1.34 1.85 13 -4 10 0.35 -1.06 11 0 10 1.08 0.45 -16 1 10 2.09 2.67 -15 3 10 -0.04 -1.07 9 3 10 -0.31 -0.91 8 4 10 0.22 -1.22 6 5 10 -0.66 -2.20 5 6 10 -1.01 1.39 -11 7 10 -0.71 1.15 3 7 10 -2.23 -0.10 -9 8 10 -1.44 0.53 -8 8 10 -0.07 0.06 0 8 10 0.78 -2.76 1 8 10 0.38 -1.25 -3 -18 11 -1.16 0.00 -2 -18 11 0.77 -0.85 3 -18 11 1.25 -0.05 4 -18 11 4.40 -1.92 -6 -17 11 -0.18 -0.47 -8 -16 11 -1.33 -0.41 8 -16 11 1.39 1.70 -11 -14 11 -1.35 1.58 10 -14 11 -2.26 1.54 -12 -13 11 4.54 -0.52 6 -13 11 6.84 -6.45 11 -13 11 -0.24 -0.61 -13 -12 11 1.30 1.57 12 -11 11 0.83 2.24 12 -10 11 0.34 -3.81 -15 -9 11 0.99 0.02 -16 -6 11 -1.42 -1.69 12 -6 11 2.05 -1.24 -16 -5 11 -0.41 1.36 12 -5 11 -2.24 -0.22 -16 -4 11 1.74 0.69 12 -4 11 1.68 1.21 -16 -2 11 -1.12 3.38 11 -2 11 -0.09 0.73 -16 -1 11 1.62 -2.07 10 0 11 1.45 -0.54 -15 2 11 3.06 -1.03 -14 3 11 0.90 0.88 5 4 11 0.93 -0.03 6 4 11 -2.45 1.35 -12 5 11 0.18 1.40 5 5 11 -0.49 -0.19 -11 6 11 0.60 -1.35 3 6 11 1.60 1.87 -8 7 11 -0.77 -0.55 0 7 11 -0.87 0.25 -3 -18 12 -1.22 -2.14 -2 -18 12 1.37 -0.35 -1 -18 12 1.54 0.63 0 -18 12 1.18 1.23 1 -18 12 1.82 0.13 2 -18 12 1.61 -1.79 3 -18 12 -0.78 0.09 -6 -17 12 2.21 -0.86 6 -17 12 -0.13 -1.81 -8 -16 12 1.26 -0.49 7 -16 12 -0.23 -1.06 1 -13 12 -2.71 -3.58 6 -13 12 1.96 4.16 7 -13 12 2.52 3.68 8 -13 12 3.70 2.46 10 -13 12 -1.12 1.98 11 -11 12 -0.12 0.71 -14 -10 12 -0.61 -2.18 -15 -8 12 0.30 -3.12 -15 -7 12 -1.84 5.09 6 -6 12 7.86 -1.36 11 -5 12 -0.48 -0.99 11 -4 12 1.24 0.17 -7 -3 12 1.71 -3.51 10 -2 12 -0.62 0.93 -9 -1 12 2.20 -7.50 -15 0 12 2.12 0.37 8 1 12 0.36 0.63 -14 2 12 1.22 -0.43 7 2 12 -0.43 1.99 -13 3 12 0.73 -0.60 -12 4 12 0.71 -0.59 4 4 12 0.26 1.27 -10 5 12 -0.67 -1.69 2 5 12 -1.30 0.41 -8 6 12 -0.50 -0.81 -7 6 12 0.47 0.34 -1 6 12 -2.84 1.13 -1 -18 13 1.40 -0.26 0 -18 13 -2.49 1.07 -5 -17 13 0.02 0.61 4 -17 13 0.98 -1.20 -7 -16 13 3.47 -0.17 6 -16 13 -3.22 -3.79 -9 -15 13 -1.04 1.78 -10 -14 13 3.45 0.37 -1 -14 13 -5.91 5.15 -2 -13 13 4.34 3.46 0 -13 13 5.69 -2.65 6 -13 13 -0.39 4.15 9 -13 13 -2.43 2.22 -12 -12 13 2.08 -2.18 -13 -11 13 -4.02 0.73 10 -11 13 0.20 -2.42 -14 -9 13 0.25 -1.77 -1 -7 13 0.82 7.69 -15 -6 13 2.05 2.42 6 -6 13 -1.46 4.32 10 -6 13 -1.13 0.73 -15 -5 13 -0.24 -2.82 10 -5 13 1.05 -0.95 -15 -4 13 -0.50 1.79 -8 -4 13 -5.59 -4.97 -15 -3 13 -0.02 -1.53 9 -3 13 0.17 -0.32 8 -1 13 0.76 0.14 -14 0 13 1.95 -0.04 7 0 13 -0.23 -0.54 -13 1 13 0.63 2.08 6 1 13 -0.01 -0.76 5 2 13 -0.16 -0.13 -11 3 13 -1.76 -0.15 3 3 13 2.04 0.47 -10 4 13 -0.20 0.48 1 4 13 0.47 -1.20 -7 5 13 -0.55 -0.23 -6 5 13 0.50 0.73 -5 5 13 2.23 -0.75 -4 5 13 -1.33 -1.25 -3 5 13 -0.03 -1.34 -2 5 13 -0.25 -1.55 -4 -17 14 -3.79 -1.41 -3 -17 14 0.52 0.54 2 -17 14 1.07 1.11 3 -17 14 1.45 0.94 5 -16 14 -0.06 -2.33 -8 -15 14 1.65 -0.46 -1 -14 14 -1.72 -5.96 6 -14 14 3.20 0.97 8 -13 14 -0.94 0.63 8 -11 14 -0.93 -0.40 9 -11 14 0.46 -1.76 -13 -10 14 0.29 2.64 9 -10 14 -1.36 1.38 -14 -7 14 0.72 0.81 5 -7 14 1.08 -6.37 9 -7 14 2.06 -0.26 -14 -6 14 -1.25 -1.62 9 -6 14 -0.92 -1.02 -14 -5 14 0.49 2.03 -14 -4 14 0.24 -1.14 8 -4 14 -0.20 1.77 -14 -3 14 0.62 0.11 7 -2 14 -0.63 -1.86 -13 -1 14 0.04 -0.74 6 -1 14 0.48 0.70 5 0 14 1.40 -1.61 4 1 14 0.86 -0.12 -10 2 14 0.72 1.57 2 2 14 0.27 -0.42 -8 3 14 -1.10 -0.93 0 3 14 1.31 1.28 -2 -17 15 1.65 1.26 -1 -17 15 1.84 3.16 0 -17 15 0.93 1.20 -5 -16 15 -1.41 -2.19 3 -16 15 0.74 -0.41 -7 -15 15 0.05 -0.62 5 -15 15 -2.89 -1.64 -9 -14 15 -3.39 -1.41 6 -14 15 1.29 1.00 -10 -13 15 1.75 -0.94 7 -13 15 1.58 -0.40 -11 -12 15 -2.51 -0.12 7 -12 15 -2.29 0.84 -12 -10 15 0.85 0.29 8 -10 15 -1.64 1.14 8 -9 15 1.73 -0.56 -13 -8 15 -1.10 -0.56 0 -8 15 5.01 4.12 8 -8 15 -0.72 0.34 -13 -7 15 -0.82 0.89 -13 -6 15 1.29 0.27 -13 -5 15 -0.46 -0.97 7 -5 15 -1.50 0.76 -13 -4 15 0.06 0.49 6 -3 15 -0.17 0.85 -12 -2 15 -0.80 -2.23 4 -2 15 -0.89 -3.33 5 -2 15 -0.57 -0.03 3 -1 15 -0.38 1.96 4 -1 15 0.66 2.53 2 0 15 1.68 -0.85 3 0 15 1.10 -1.07 -9 1 15 0.35 -0.11 1 1 15 0.51 -0.85 -7 2 15 1.02 1.12 -6 2 15 -0.89 -0.22 -5 2 15 0.52 -0.22 -4 2 15 -1.18 -3.26 -3 2 15 -1.06 0.34 -2 2 15 -0.16 1.11 -3 -16 16 -0.03 -2.63 -2 -16 16 -0.48 -2.14 -1 -16 16 2.71 0.85 0 -16 16 4.23 -1.45 1 -16 16 0.40 0.58 -6 -15 16 0.12 1.15 3 -15 16 -0.66 -0.63 4 -14 16 -0.50 0.09 -9 -13 16 -1.67 0.80 5 -13 16 1.25 0.27 -10 -12 16 -1.14 -1.15 6 -11 16 0.42 1.08 -11 -10 16 0.08 0.48 4 -10 16 -4.87 -3.48 6 -10 16 -0.72 -0.61 6 -9 16 0.66 1.17 6 -8 16 0.60 -1.50 -12 -7 16 -0.51 0.18 6 -7 16 -1.67 1.20 -12 -6 16 0.17 0.13 5 -5 16 0.54 -2.31 -11 -4 16 1.39 1.27 -11 -3 16 -0.18 -0.34 -10 -2 16 -0.39 -0.06 -9 -1 16 0.45 -2.03 1 -1 16 -0.61 1.05 -7 0 16 -0.55 0.37 -6 0 16 -1.08 -1.06 -2 0 16 1.34 -0.18 -1 0 16 -0.16 0.17 -3 -15 17 -1.42 -0.90 -2 -15 17 -1.19 -0.65 -1 -15 17 -0.64 -0.28 -6 -14 17 2.63 1.68 -5 -14 17 -0.17 -1.28 1 -14 17 0.20 1.14 2 -14 17 -1.95 -1.78 -7 -13 17 -0.64 -2.84 3 -13 17 1.90 0.13 -8 -12 17 2.09 0.47 -9 -11 17 -1.58 -2.52 4 -11 17 -1.75 2.94 4 -10 17 1.83 -1.15 -10 -9 17 0.77 0.90 4 -9 17 -0.08 -0.15 -10 -8 17 -1.00 -0.08 4 -8 17 -0.58 -0.10 -10 -7 17 1.02 0.08 -3 -7 17 1.66 1.82 4 -7 17 -0.18 -0.02 -10 -6 17 -0.59 -0.37 3 -6 17 0.73 -0.40 -10 -5 17 -0.13 0.26 -7 -5 17 0.95 2.26 -9 -4 17 -0.58 0.75 2 -4 17 0.45 1.50 -8 -3 17 0.79 -0.22 0 -3 17 -0.48 -0.85 -6 -2 17 -0.85 0.13 -5 -2 17 1.11 -1.18 -4 -2 17 0.76 -2.05 -3 -2 17 -0.31 -0.84 -2 -2 17 0.61 0.79 -4 -13 18 1.03 0.92 -3 -13 18 0.36 -1.18 -2 -13 18 0.58 0.89 -1 -13 18 0.82 0.54 -5 -12 18 0.85 0.16 -4 -12 18 -0.90 -1.84 -1 -12 18 0.39 -0.97 0 -12 18 1.81 -2.50 -7 -11 18 1.41 0.17 -6 -11 18 1.42 0.00 1 -11 18 0.46 0.21 -7 -10 18 -1.73 -0.19 1 -10 18 0.49 0.35 -7 -9 18 1.68 0.89 1 -9 18 -0.91 -0.40 -8 -8 18 0.70 -0.89 -7 -8 18 -1.12 -1.60 1 -8 18 0.85 0.65 -7 -7 18 0.74 1.31 0 -7 18 -0.47 -0.04 1 -7 18 -0.42 -0.81 -7 -6 18 -0.58 -0.69 -6 -6 18 0.75 -1.02 -1 -6 18 0.50 0.74 0 -6 18 0.39 0.50 -6 -5 18 -1.93 0.76 -5 -5 18 -0.87 1.69 -4 -5 18 1.43 -0.66 -3 -5 18 -2.00 -1.71 -2 -5 18 -1.20 0.87 0 0 0 0.00 0.00 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.183 0.559 0.351 505 315 ' ' _platon_squeeze_details TITL n2880_b P 1 R = 0.36 CELL 15.7472 16.1193 16.2046 119.44 100.22 92.96 SPGR P1 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.813 0.668 0.439 ! 36.86 eA-3 C102 0.052 0.562 0.246 ! 35.64 eA-3 C103 0.754 0.450 0.579 ! 29.33 eA-3 C104 0.547 0.573 0.453 ! 25.88 eA-3 C105 0.671 0.529 0.096 ! 23.20 eA-3 C106 0.231 0.672 0.225 ! 23.07 eA-3 C107 0.711 0.685 0.240 ! 18.88 eA-3 C108 0.187 0.644 0.133 ! 12.26 eA-3 C109 0.750 0.567 0.236 ! 4.41 eA-3 C110 0.669 0.536 0.498 ! 3.86 eA-3 C111 0.134 0.494 0.146 ! 3.82 eA-3 C112 0.139 0.514 0.222 ! 3.16 eA-3 C113 0.663 0.468 0.535 ! 3.13 eA-3 C114 0.749 0.589 0.348 ! 3.11 eA-3 C115 0.619 0.534 0.512 ! 3.01 eA-3 Q116 0.624 0.504 0.937 ! 2.93 eA-3 Q117 0.339 0.192 0.701 ! 2.50 eA-3 C118 0.161 0.518 0.044 ! 2.44 eA-3 Q119 0.374 0.210 0.660 ! 2.29 eA-3 Q120 0.252 0.926 0.453 ! 2.23 eA-3 C121 0.965 0.561 0.233 ! 2.21 eA-3 C122 0.826 0.466 0.564 ! 2.19 eA-3 Q123 0.076 0.143 0.495 ! 2.11 eA-3 C124 0.731 0.636 0.411 ! 2.10 eA-3 Q125 0.828 0.764 0.494 ! 2.01 eA-3 Q126 0.957 0.823 0.312 ! 2.01 eA-3 Q127 0.220 0.886 0.512 ! 2.00 eA-3 C128 0.889 0.661 0.443 ! 1.83 eA-3 Q129 1.004 0.016 0.965 ! 1.82 eA-3 Q130 0.597 0.295 0.794 ! 1.81 eA-3 Q131 0.516 0.049 0.034 ! 1.72 eA-3 C132 0.630 0.594 0.452 ! 1.71 eA-3 Q133 0.052 0.072 0.555 ! 1.69 eA-3 Q134 0.608 0.564 0.140 ! 1.68 eA-3 C135 0.563 0.484 0.567 ! 1.64 eA-3 Q136 0.278 0.017 0.041 ! 1.64 eA-3 Q137 0.251 0.450 0.475 ! 1.63 eA-3 Q138 0.751 0.549 0.078 ! 1.63 eA-3 Q139 0.495 0.997 0.075 ! 1.62 eA-3 Q140 0.034 0.464 0.242 ! 1.61 eA-3 C141 0.666 0.530 0.387 ! 1.61 eA-3 Q142 0.103 0.621 0.125 ! 1.58 eA-3 Q143 0.626 0.704 0.216 ! 1.56 eA-3 C144 0.686 0.483 0.605 ! 1.56 eA-3 Q145 0.612 0.334 0.735 ! 1.55 eA-3 C146 0.470 0.527 0.394 ! 1.54 eA-3 Q147 0.922 0.786 0.355 ! 1.53 eA-3 Q148 0.479 0.307 0.602 ! 1.52 eA-3 Q149 0.661 0.526 0.182 ! 1.50 eA-3 Q150 0.856 0.332 0.237 ! 1.50 eA-3 Q151 0.033 0.673 0.471 ! 1.44 eA-3 Q152 0.299 0.052 0.984 ! 1.43 eA-3 Q153 0.460 0.375 0.562 ! 1.42 eA-3 Q154 0.953 0.853 0.393 ! 1.41 eA-3 C155 0.822 0.420 0.599 ! 1.40 eA-3 Q156 0.719 0.783 0.258 ! 1.40 eA-3 C157 0.570 0.434 0.502 ! 1.40 eA-3 C158 0.779 0.691 0.278 ! 1.39 eA-3 Q159 0.790 0.393 0.248 ! 1.39 eA-3 Q160 0.039 0.144 0.577 ! 1.39 eA-3 Q161 0.617 0.434 0.579 ! 1.39 eA-3 Q162 0.608 0.577 0.223 ! 1.39 eA-3 Q163 0.187 0.912 0.446 ! 1.37 eA-3 Q164 0.457 0.090 0.356 ! 1.37 eA-3 Q165 0.948 0.749 0.350 ! 1.36 eA-3 C166 0.321 0.706 0.218 ! 1.35 eA-3 Q167 0.114 0.119 0.568 ! 1.33 eA-3 Q168 0.013 0.620 0.861 ! 1.32 eA-3 Q169 0.983 0.963 0.034 ! 1.31 eA-3 Q170 0.754 0.433 0.194 ! 1.31 eA-3 Q171 0.473 0.643 0.698 ! 1.30 eA-3 Q172 0.308 0.390 0.141 ! 1.29 eA-3 Q173 0.794 0.515 0.355 ! 1.29 eA-3 Q174 0.529 0.321 0.215 ! 1.28 eA-3 Q175 0.251 0.846 0.423 ! 1.28 eA-3 Q176 0.687 0.471 0.333 ! 1.26 eA-3 C177 0.950 0.716 0.515 ! 1.26 eA-3 Q178 0.375 0.754 0.920 ! 1.24 eA-3 Q179 0.752 0.022 0.952 ! 1.24 eA-3 Q180 0.748 0.754 0.032 ! 1.23 eA-3 Q181 0.324 0.125 0.370 ! 1.23 eA-3 Q182 0.771 0.963 0.005 ! 1.23 eA-3 Q183 0.298 0.177 0.623 ! 1.22 eA-3 Q184 0.782 0.170 0.801 ! 1.21 eA-3 Q185 0.249 0.812 0.047 ! 1.21 eA-3 Q186 0.814 0.526 0.144 ! 1.18 eA-3 C187 0.551 0.685 0.341 ! 1.18 eA-3 Q188 0.317 0.856 0.219 ! 1.17 eA-3 Q189 0.254 0.761 0.284 ! 1.17 eA-3 Q190 0.376 0.279 0.239 ! 1.17 eA-3 Q191 0.134 0.439 0.873 ! 1.17 eA-3 Q192 0.891 0.270 0.063 ! 1.16 eA-3 Q193 0.051 0.210 0.950 ! 1.16 eA-3 Q194 0.049 0.721 0.048 ! 1.16 eA-3 Q195 1.007 0.826 0.380 ! 1.16 eA-3 Q196 0.411 0.217 0.723 ! 1.15 eA-3 Q197 0.677 0.068 0.024 ! 1.15 eA-3 Q198 0.650 0.437 0.052 ! 1.14 eA-3 Q199 0.251 0.418 0.781 ! 1.14 eA-3 ; _shelx_res_file ; TITL n2880 in P1 #1 CELL 1.54178 15.7472 16.1193 16.2046 119.442 100.225 92.957 ZERR 2 0.001 0.0013 0.0012 0.004 0.003 0.004 LATT -1 SFAC C H Br N O UNIT 132 108 12 12 24 SADI Br11 C131 Br2A C32A Br12 C132 ISOR 0.005 0.01 C49 C21 O24 L.S. 10 PLAN 20 SIZE 0.038 0.076 0.245 TEMP -173.15 FREE Br2A H32b FREE Br2A H32a FREE Br12 H13e FREE Br12 H13f REM DELU 0.005 0.01 REM SIMU 0.01 0.02 1.7 REM ISOR 0.005 0.01 O24 C33 C22 C23 C19 RIGU REM Solution 2 R1 0.244 Rweak 0.027, Alpha = 0.0000 in P1 REM Formula: C130 N19 O30 Br13 BOND $h wpdb -2 conf ABIN fmap 2 acta SHEL 999 0.88 REM Y:/Amy/n2880/twin5.hkl WGHT 0.200000 BASF 0.40547 FVAR 0.22473 0.55384 BR1 3 -0.490232 -0.989271 -0.958113 11.00000 0.04038 0.09672 = 0.11722 0.06110 0.02679 0.02140 BR2 3 -0.216604 -0.984968 -1.019917 11.00000 0.03849 0.10814 = 0.13430 0.07425 0.02899 0.02354 C121 1 -0.369856 -0.945612 -0.955582 11.00000 0.04664 0.09094 = 0.12036 0.06894 0.02278 0.02686 AFIX 23 H12A 2 -0.369174 -0.897107 -0.976192 11.00000 -1.20000 H12B 2 -0.331839 -0.916783 -0.889308 11.00000 -1.20000 AFIX 0 C122 1 -0.342289 -1.027319 -1.019978 11.00000 0.04734 0.10796 = 0.11015 0.06571 0.01378 0.02832 AFIX 23 H12C 2 -0.380746 -1.056163 -1.086028 11.00000 -1.20000 H12D 2 -0.343252 -1.075681 -0.999193 11.00000 -1.20000 AFIX 0 PART 2 BR2A 3 0.057362 -0.667197 -1.258115 -21.00000 0.06270 0.10429 = 0.13490 0.04957 0.02664 0.01600 PART 0 BR11 3 0.254849 -0.544552 -1.245419 11.00000 0.04985 0.09166 = 0.10674 0.06804 0.01744 0.02484 PART 1 BR12 3 0.120429 -0.642497 -1.149018 21.00000 0.06680 0.08932 = 0.11560 0.07438 0.04384 0.04291 PART 0 PART 2 C32A 1 0.090491 -0.549261 -1.200395 -21.00000 0.05384 0.10090 = 0.06801 0.07408 0.00477 0.02802 AFIX 23 H32A 2 0.049208 -0.524488 -1.233334 -21.00000 -1.20000 H32B 2 0.079908 -0.523494 -1.134318 -21.00000 -1.20000 AFIX 0 PART 0 C131 1 0.172243 -0.504421 -1.187248 11.00000 0.07229 0.11397 = 0.14111 0.08160 0.02813 0.01935 PART 2 AFIX 23 H13C 2 0.199771 -0.478991 -1.117700 -21.00000 -1.20000 H13D 2 0.161355 -0.447069 -1.192516 -21.00000 -1.20000 AFIX 23 PART 0 PART 1 H13A 2 0.187359 -0.433500 -1.143900 21.00000 -1.20000 H13B 2 0.118465 -0.517666 -1.236867 21.00000 -1.20000 AFIX 0 C132 1 0.156128 -0.538685 -1.139645 21.00000 0.12398 0.10436 = 0.14649 0.07854 0.06137 0.03932 AFIX 23 H13E 2 0.115486 -0.497149 -1.104575 21.00000 -1.20000 H13F 2 0.211810 -0.516838 -1.089944 21.00000 -1.20000 AFIX 0 PART 0 BR3 3 0.291833 -0.972140 -0.987897 11.00000 0.03594 0.09675 = 0.11176 0.05798 0.01859 0.01512 BR4 3 -0.002659 -1.018783 -1.006839 11.00000 0.03545 0.10319 = 0.10928 0.05772 0.01897 0.01877 C123 1 0.179724 -0.969885 -0.952431 11.00000 0.06291 0.08291 = 0.14674 0.06946 0.02718 0.02678 AFIX 23 H12E 2 0.174998 -1.010395 -0.922736 11.00000 -1.20000 H12F 2 0.174706 -0.903032 -0.904315 11.00000 -1.20000 AFIX 0 C124 1 0.111677 -1.006088 -1.038289 11.00000 0.05571 0.15521 = 0.14506 0.08408 0.02872 0.02198 AFIX 23 H12G 2 0.120855 -1.069794 -1.089137 11.00000 -1.20000 H12H 2 0.112437 -0.961417 -1.063681 11.00000 -1.20000 AFIX 0 BR5 3 -0.053832 -1.201737 -0.672285 11.00000 0.03629 0.08505 = 0.07344 0.03139 0.01234 0.01639 BR6 3 0.239099 -1.104940 -0.520285 11.00000 0.03951 0.11284 = 0.08631 0.05562 0.01087 0.00635 C125 1 0.074201 -1.152839 -0.634884 11.00000 0.03213 0.11756 = 0.11237 0.06574 0.00174 0.00902 AFIX 23 H12I 2 0.100615 -1.189775 -0.690916 11.00000 -1.20000 H12J 2 0.083976 -1.083976 -0.615871 11.00000 -1.20000 AFIX 0 C126 1 0.114110 -1.163683 -0.554659 11.00000 0.03181 0.11966 = 0.11183 0.06928 0.00569 0.00549 AFIX 23 H12K 2 0.108889 -1.232684 -0.574085 11.00000 -1.20000 H12L 2 0.086642 -1.129394 -0.498959 11.00000 -1.20000 AFIX 0 BR7 3 -0.528573 -0.653549 -1.422201 11.00000 0.08395 0.05517 = 0.08554 0.03353 -0.00564 0.02101 BR8 3 -0.400139 -0.681514 -1.231245 11.00000 0.05000 0.07836 = 0.10518 0.06088 0.00462 0.01143 C127 1 -0.450804 -0.552619 -1.303528 11.00000 0.07971 0.05455 = 0.07643 0.03369 0.01875 0.02165 AFIX 23 H12M 2 -0.390860 -0.550528 -1.313993 11.00000 -1.20000 H12N 2 -0.469124 -0.489741 -1.288169 11.00000 -1.20000 AFIX 0 C128 1 -0.449424 -0.566622 -1.216839 11.00000 0.05466 0.05749 = 0.08556 0.04029 0.01378 0.01249 AFIX 23 H12O 2 -0.509884 -0.572384 -1.208687 11.00000 -1.20000 H12P 2 -0.414519 -0.508776 -1.157056 11.00000 -1.20000 AFIX 0 BR9 3 0.061217 -0.877089 -1.474134 11.00000 0.03022 0.15699 = 0.11205 0.09249 0.00900 0.00851 BR10 3 0.352561 -0.791693 -1.317791 11.00000 0.03372 0.08504 = 0.07126 0.03939 0.01556 0.01633 C129 1 0.189550 -0.830211 -1.442531 11.00000 0.03923 0.05999 = 0.07041 0.03606 0.01863 0.02375 AFIX 23 H12Q 2 0.216112 -0.874412 -1.495699 11.00000 -1.20000 H12R 2 0.199785 -0.764889 -1.433607 11.00000 -1.20000 AFIX 0 C130 1 0.229501 -0.827983 -1.346860 11.00000 0.03809 0.07787 = 0.08157 0.04518 0.02041 0.02650 AFIX 23 H13G 2 0.215446 -0.892464 -1.354834 11.00000 -1.20000 H13H 2 0.205166 -0.780897 -1.293113 11.00000 -1.20000 AFIX 0 O1 5 0.082894 -0.657418 -0.722874 11.00000 0.01652 0.08249 = 0.07042 0.03933 0.00645 0.01499 O2 5 0.009347 -0.871123 -1.231097 11.00000 0.02627 0.08271 = 0.06537 0.02197 0.01010 0.01665 O3 5 -0.280574 -0.847778 -1.250616 11.00000 0.02446 0.04287 = 0.06789 0.03084 -0.00319 0.00341 O4 5 -0.203518 -0.626694 -0.738506 11.00000 0.02328 0.06813 = 0.07491 0.03931 0.01945 0.02009 O5 5 -0.058649 -1.084161 -1.386302 11.00000 0.02021 0.07715 = 0.08215 0.05620 0.01996 0.02484 O6 5 0.015472 -1.357699 -1.159029 11.00000 0.01273 0.05778 = 0.07818 0.04196 0.00831 0.00818 O7 5 -0.273760 -1.393329 -1.165909 11.00000 0.02107 0.08247 = 0.10201 0.07149 0.01623 0.01924 O8 5 -0.336001 -1.073150 -1.338812 11.00000 0.01289 0.07033 = 0.07639 0.05068 0.01157 0.02199 O9 5 0.031364 -1.276700 -0.931874 11.00000 0.02956 0.05185 = 0.05912 0.01392 0.01257 0.01825 O10 5 0.124810 -0.774144 -0.613106 11.00000 0.01880 0.04724 = 0.06672 0.02199 0.00421 0.01032 O11 5 -0.164677 -0.759826 -0.638088 11.00000 0.02066 0.05184 = 0.07152 0.02855 0.01405 0.01656 O12 5 -0.259187 -1.265919 -0.938661 11.00000 0.01358 0.05978 = 0.14133 0.00522 0.02270 0.01191 N1 4 -0.062588 -0.652197 -0.729794 11.00000 0.01703 0.04809 = 0.06215 0.02728 0.01324 0.01094 N2 4 -0.136380 -0.865518 -1.244395 11.00000 0.01751 0.04154 = 0.05381 0.02117 0.00581 0.00552 N3 4 -0.194247 -1.072790 -1.358384 11.00000 0.01271 0.04084 = 0.04783 0.02129 0.00115 0.00746 N4 4 -0.126628 -1.365319 -1.149475 11.00000 0.01550 0.04126 = 0.05186 0.02696 0.00459 0.01289 N5 4 -0.114453 -1.273384 -0.941469 11.00000 0.01368 0.05164 = 0.05026 0.02829 0.00567 0.01094 N6 4 -0.020729 -0.763913 -0.638271 11.00000 0.01514 0.04383 = 0.05277 0.02392 0.00831 0.01384 C1 1 0.012102 -0.675287 -0.770487 11.00000 0.01374 0.04672 = 0.06233 0.02738 0.00975 0.01231 C2 1 -0.007752 -0.719123 -0.881217 11.00000 0.01868 0.05118 = 0.06519 0.02588 0.01164 0.01406 C3 1 0.061644 -0.743811 -0.924824 11.00000 0.01738 0.08137 = 0.05931 0.02728 0.00909 0.02030 AFIX 43 H3 2 0.118877 -0.732813 -0.886787 11.00000 -1.20000 AFIX 0 C4 1 0.046550 -0.785781 -1.027053 11.00000 0.01563 0.06080 = 0.05891 0.02737 0.00733 0.01049 AFIX 43 H4 2 0.093825 -0.803463 -1.058101 11.00000 -1.20000 AFIX 0 C5 1 -0.034428 -0.800698 -1.080327 11.00000 0.01360 0.04509 = 0.05804 0.02455 0.00700 0.01012 C6 1 -0.052703 -0.850426 -1.191776 11.00000 0.02139 0.05250 = 0.06042 0.02117 0.00604 0.00965 C7 1 -0.205923 -0.836227 -1.199429 11.00000 0.01743 0.03311 = 0.05570 0.01980 0.00239 0.00424 C8 1 -0.192143 -0.787568 -1.091745 11.00000 0.01928 0.02660 = 0.06068 0.02293 0.00562 0.00429 C9 1 -0.259153 -0.753059 -1.047824 11.00000 0.01469 0.03945 = 0.05801 0.02889 0.00455 0.01088 AFIX 43 H9 2 -0.315448 -0.759375 -1.085200 11.00000 -1.20000 AFIX 0 C10 1 -0.242024 -0.706845 -0.943276 11.00000 0.01264 0.04294 = 0.06013 0.02638 0.00510 0.00801 AFIX 43 H10 2 -0.286367 -0.678176 -0.910819 11.00000 -1.20000 AFIX 0 C11 1 -0.162270 -0.703647 -0.889732 11.00000 0.01027 0.03825 = 0.06380 0.02637 0.00973 0.00567 C12 1 -0.144809 -0.658236 -0.781438 11.00000 0.01807 0.03957 = 0.06573 0.02727 0.01095 0.00596 C13 1 -0.093253 -0.734052 -0.934415 11.00000 0.01497 0.05138 = 0.06186 0.02587 0.00924 0.01007 C14 1 -0.107182 -0.777360 -1.037942 11.00000 0.01944 0.03457 = 0.06055 0.02317 0.00821 0.00926 C15 1 -0.150380 -0.917801 -1.351554 11.00000 0.02519 0.04321 = 0.05134 0.02189 0.00620 0.00802 AFIX 13 H15 2 -0.092746 -0.935773 -1.366206 11.00000 -1.20000 AFIX 0 C16 1 -0.176089 -0.855987 -1.395290 11.00000 0.02412 0.05862 = 0.06120 0.03368 -0.00096 0.00535 AFIX 23 H16A 2 -0.131355 -0.797363 -1.364119 11.00000 -1.20000 H16B 2 -0.232378 -0.835148 -1.380886 11.00000 -1.20000 AFIX 0 C17 1 -0.185510 -0.910057 -1.508157 11.00000 0.02861 0.07746 = 0.06398 0.04071 0.00096 0.00382 AFIX 23 H17A 2 -0.210846 -0.870541 -1.534496 11.00000 -1.20000 H17B 2 -0.127125 -0.919712 -1.522645 11.00000 -1.20000 AFIX 0 C18 1 -0.243372 -1.005972 -1.555925 11.00000 0.02065 0.07217 = 0.05873 0.03753 0.00572 0.00855 AFIX 23 H18A 2 -0.304066 -0.995233 -1.551054 11.00000 -1.20000 H18B 2 -0.242986 -1.042192 -1.625952 11.00000 -1.20000 AFIX 0 C19 1 -0.216629 -1.064590 -1.512606 11.00000 0.01855 0.05944 = 0.04841 0.02242 0.00835 0.01526 AFIX 23 H19A 2 -0.157713 -1.079929 -1.521719 11.00000 -1.20000 H19B 2 -0.257891 -1.126150 -1.546173 11.00000 -1.20000 AFIX 0 C20 1 -0.215063 -1.011546 -1.404700 11.00000 0.02631 0.05002 = 0.05185 0.02744 0.00446 0.00903 AFIX 13 H20 2 -0.274578 -0.994684 -1.397450 11.00000 -1.20000 AFIX 0 C21 1 -0.113638 -1.104655 -1.352214 11.00000 0.01633 0.03662 = 0.03612 0.01639 0.00295 0.00921 C22 1 -0.101778 -1.163949 -1.308458 11.00000 0.00400 0.04363 = 0.05246 0.02537 0.00017 0.00491 C23 1 -0.020574 -1.191600 -1.294449 11.00000 0.00287 0.04002 = 0.04664 0.02286 0.00205 0.00544 AFIX 43 H23 2 0.025491 -1.173533 -1.316069 11.00000 -1.20000 AFIX 0 C24 1 -0.006238 -1.246214 -1.248410 11.00000 0.00934 0.05156 = 0.05945 0.03412 0.00184 0.01056 AFIX 43 H24 2 0.050597 -1.260635 -1.235335 11.00000 -1.20000 AFIX 0 C25 1 -0.072206 -1.278540 -1.222448 11.00000 0.01427 0.04138 = 0.04896 0.02192 0.00572 0.01329 C26 1 -0.058010 -1.337288 -1.176396 11.00000 0.01898 0.05011 = 0.06170 0.03114 0.00743 0.01261 C27 1 -0.214975 -1.357899 -1.176096 11.00000 0.02238 0.05123 = 0.06349 0.03668 0.00858 0.01369 C28 1 -0.229649 -1.290390 -1.219379 11.00000 0.01455 0.06476 = 0.08024 0.05215 0.01174 0.01505 C29 1 -0.309287 -1.270707 -1.240319 11.00000 0.01689 0.06258 = 0.07382 0.04373 0.01594 0.01618 AFIX 43 H29 2 -0.357457 -1.298635 -1.229261 11.00000 -1.20000 AFIX 0 C30 1 -0.322954 -1.210597 -1.277702 11.00000 0.00995 0.05754 = 0.07135 0.03992 0.01093 0.01199 AFIX 43 H30 2 -0.380012 -1.196564 -1.290517 11.00000 -1.20000 AFIX 0 C31 1 -0.254342 -1.170382 -1.296811 11.00000 0.01151 0.05592 = 0.06015 0.03665 0.00251 0.01340 C32 1 -0.264071 -1.102988 -1.332022 11.00000 0.01149 0.05216 = 0.05674 0.03349 0.00480 0.01367 C33 1 -0.168455 -1.195138 -1.278940 11.00000 0.00648 0.04772 = 0.05311 0.02920 0.00415 0.01009 C34 1 -0.159143 -1.254717 -1.239043 11.00000 0.01015 0.04495 = 0.05111 0.02692 0.00311 0.01070 C35 1 -0.109027 -1.423323 -1.099729 11.00000 0.02762 0.04590 = 0.05429 0.02723 0.00886 0.01330 AFIX 13 H35 2 -0.044000 -1.417014 -1.080836 11.00000 -1.20000 AFIX 0 C36 1 -0.143044 -1.529558 -1.163302 11.00000 0.04383 0.04605 = 0.06215 0.02530 0.01689 0.01550 AFIX 23 H36A 2 -0.120073 -1.555845 -1.222880 11.00000 -1.20000 H36B 2 -0.207639 -1.539796 -1.183346 11.00000 -1.20000 AFIX 0 C37 1 -0.115840 -1.583527 -1.109739 11.00000 0.03126 0.04407 = 0.07038 0.02750 0.00361 0.00494 AFIX 23 H37A 2 -0.144822 -1.651710 -1.150529 11.00000 -1.20000 H37B 2 -0.051861 -1.582688 -1.099932 11.00000 -1.20000 AFIX 0 C38 1 -0.139549 -1.539497 -1.012274 11.00000 0.04506 0.05075 = 0.06386 0.03056 0.00254 0.00740 AFIX 23 H38A 2 -0.115361 -1.572620 -0.977832 11.00000 -1.20000 H38B 2 -0.203993 -1.550270 -1.022871 11.00000 -1.20000 AFIX 0 C39 1 -0.104866 -1.429940 -0.947186 11.00000 0.02859 0.05717 = 0.05863 0.03177 0.01389 0.01492 AFIX 23 H39A 2 -0.125245 -1.403208 -0.885958 11.00000 -1.20000 H39B 2 -0.040129 -1.418177 -0.930504 11.00000 -1.20000 AFIX 0 C40 1 -0.140112 -1.381302 -1.004936 11.00000 0.01314 0.04708 = 0.05567 0.02511 0.00678 0.00380 AFIX 13 H40 2 -0.205407 -1.396540 -1.022325 11.00000 -1.20000 AFIX 0 C41 1 -0.028186 -1.231031 -0.906747 11.00000 0.02016 0.04869 = 0.06074 0.02379 0.01229 0.01091 C42 1 -0.004985 -1.122456 -0.838246 11.00000 0.01279 0.05325 = 0.06697 0.02692 0.01106 0.01442 C43 1 0.077695 -1.074472 -0.797296 11.00000 0.01390 0.04906 = 0.05898 0.02967 0.01224 0.01589 AFIX 43 H43 2 0.124756 -1.109929 -0.810994 11.00000 -1.20000 AFIX 0 C44 1 0.095749 -0.978134 -0.737731 11.00000 0.01505 0.05284 = 0.07882 0.02993 0.01245 0.01370 AFIX 43 H44 2 0.155072 -0.947670 -0.709955 11.00000 -1.20000 AFIX 0 C45 1 0.032379 -0.923942 -0.716487 11.00000 0.01425 0.04760 = 0.05333 0.02745 0.00501 0.01237 C46 1 0.052447 -0.816202 -0.651193 11.00000 0.01338 0.04841 = 0.05034 0.02651 0.00530 0.01536 C47 1 -0.106595 -0.808668 -0.663949 11.00000 0.01583 0.04807 = 0.04492 0.02686 0.00339 0.01205 C48 1 -0.129029 -0.915049 -0.726637 11.00000 0.01229 0.05556 = 0.04700 0.03033 0.00877 0.01144 C49 1 -0.210510 -0.964635 -0.758658 11.00000 0.01774 0.03726 = 0.04021 0.01722 0.01007 0.01081 AFIX 43 H49 2 -0.257525 -0.929755 -0.741833 11.00000 -1.20000 AFIX 0 C50 1 -0.228485 -1.061762 -0.813643 11.00000 0.01002 0.04905 = 0.05844 0.02151 0.00554 0.01466 AFIX 43 H50 2 -0.286381 -1.093209 -0.828147 11.00000 -1.20000 AFIX 0 C51 1 -0.164786 -1.117324 -0.849785 11.00000 0.00852 0.05185 = 0.05494 0.02462 0.00494 0.01167 C52 1 -0.183118 -1.218823 -0.911041 11.00000 0.00959 0.05693 = 0.08118 0.02319 0.00443 0.01507 C53 1 -0.077504 -1.071147 -0.815429 11.00000 0.01282 0.05325 = 0.03889 0.02831 0.00661 0.01156 C54 1 -0.059442 -0.967623 -0.755523 11.00000 0.01388 0.05020 = 0.05097 0.02719 0.00581 0.01006 C55 1 0.001487 -0.658587 -0.579953 11.00000 0.01599 0.04438 = 0.05412 0.02194 0.00938 0.01028 AFIX 13 H55 2 0.064563 -0.641921 -0.576516 11.00000 -1.20000 AFIX 0 C56 1 -0.007662 -0.617007 -0.474765 11.00000 0.03030 0.04962 = 0.05541 0.02321 0.01008 0.00931 AFIX 23 H56A 2 0.021817 -0.652671 -0.445875 11.00000 -1.20000 H56B 2 -0.070175 -0.622710 -0.473181 11.00000 -1.20000 AFIX 0 C57 1 0.035568 -0.509085 -0.416537 11.00000 0.03549 0.04710 = 0.05667 0.01864 0.01647 0.00413 AFIX 23 H57A 2 0.098739 -0.504635 -0.415438 11.00000 -1.20000 H57B 2 0.029535 -0.479799 -0.348412 11.00000 -1.20000 AFIX 0 C58 1 -0.007672 -0.451253 -0.463002 11.00000 0.03509 0.04897 = 0.06866 0.02468 0.01349 0.00671 AFIX 23 H58A 2 -0.068755 -0.448138 -0.455843 11.00000 -1.20000 H58B 2 0.024473 -0.384369 -0.427501 11.00000 -1.20000 AFIX 0 C59 1 -0.007152 -0.496189 -0.566713 11.00000 0.02999 0.04381 = 0.06650 0.02476 0.00994 0.01531 AFIX 23 H59A 2 0.053751 -0.490260 -0.573570 11.00000 -1.20000 H59B 2 -0.040487 -0.462229 -0.595189 11.00000 -1.20000 AFIX 0 C60 1 -0.049364 -0.606441 -0.623530 11.00000 0.02430 0.04766 = 0.06189 0.02773 0.01025 0.01613 AFIX 13 H60 2 -0.108912 -0.608550 -0.610430 11.00000 -1.20000 AFIX 0 O13 5 -0.773286 -0.731953 -1.077590 11.00000 0.02487 0.05881 = 0.11899 0.00950 0.00880 0.02005 O14 5 -0.816145 -1.234016 -1.391676 11.00000 0.01776 0.04480 = 0.06030 0.02581 0.00008 0.00899 O15 5 -0.520725 -1.207126 -1.349187 11.00000 0.02267 0.05295 = 0.09188 0.03271 0.01954 0.01559 O16 5 -0.475516 -0.706409 -1.031417 11.00000 0.01973 0.04873 = 0.07092 0.02554 0.01156 0.00770 O17 5 -0.819215 -1.319142 -1.258359 11.00000 0.02053 0.05670 = 0.06445 0.02135 0.00255 0.01873 O18 5 -0.691862 -1.115352 -0.751803 11.00000 0.01407 0.07899 = 0.05790 0.03323 0.00601 0.02181 O19 5 -0.410019 -1.152282 -0.774945 11.00000 0.01195 0.06591 = 0.06162 0.02696 0.00275 0.00872 O20 5 -0.540781 -1.360121 -1.286578 11.00000 0.02511 0.06103 = 0.06045 0.02809 0.01394 0.01475 O21 5 -0.687466 -0.898171 -0.617741 11.00000 0.00923 0.05641 = 0.06131 0.03248 0.00803 0.00968 O22 5 -0.700564 -0.617189 -0.842672 11.00000 0.02937 0.06301 = 0.06653 0.04379 0.01789 0.02686 O23 5 -0.403867 -0.593247 -0.804628 11.00000 0.02307 0.09685 = 0.10467 0.07509 0.00513 0.00026 O24 5 -0.400227 -0.915514 -0.629224 11.00000 0.01255 0.04830 = 0.07572 0.03366 0.00680 0.01093 N7 4 -0.622631 -0.716399 -1.046421 11.00000 0.01884 0.04866 = 0.06276 0.02873 0.00803 0.01164 N8 4 -0.666450 -1.223474 -1.366333 11.00000 0.01561 0.04815 = 0.05082 0.02482 0.00529 0.00788 N9 4 -0.680424 -1.337731 -1.274154 11.00000 0.02113 0.03476 = 0.05605 0.02016 0.00709 0.00897 N10 4 -0.548897 -1.123423 -0.761098 11.00000 0.00835 0.03961 = 0.05556 0.02174 0.00216 0.00817 N11 4 -0.546908 -0.916529 -0.629910 11.00000 0.00710 0.05188 = 0.06132 0.02918 0.00172 0.00581 N12 4 -0.552208 -0.613004 -0.834212 11.00000 0.01706 0.04740 = 0.05773 0.02737 0.00754 0.00864 C01V 1 -0.594489 -1.333535 -1.236570 11.00000 0.02411 0.04599 = 0.06048 0.02570 0.01177 0.00860 C61 1 -0.707577 -0.772098 -1.091117 11.00000 0.01767 0.05178 = 0.06564 0.02718 0.00791 0.01222 C62 1 -0.716311 -0.874264 -1.155650 11.00000 0.02165 0.05546 = 0.06277 0.02922 0.01206 0.01573 C63 1 -0.799731 -0.931872 -1.204882 11.00000 0.01779 0.06268 = 0.06366 0.02893 0.01066 0.01372 AFIX 43 H63 2 -0.851331 -0.903656 -1.196303 11.00000 -1.20000 AFIX 0 C64 1 -0.804757 -1.031451 -1.266600 11.00000 0.01362 0.05894 = 0.05586 0.02987 0.01491 0.01148 AFIX 43 H64 2 -0.861301 -1.069463 -1.297265 11.00000 -1.20000 AFIX 0 C65 1 -0.733819 -1.078264 -1.286082 11.00000 0.01844 0.04759 = 0.04268 0.03016 0.01155 0.00953 C66 1 -0.743806 -1.183378 -1.353526 11.00000 0.01808 0.05049 = 0.05663 0.02492 0.00631 0.01036 C67 1 -0.582867 -1.167487 -1.329151 11.00000 0.01175 0.05029 = 0.06461 0.02371 0.00726 0.00620 C68 1 -0.574989 -1.062016 -1.261394 11.00000 0.01838 0.05337 = 0.05869 0.02705 0.01087 0.01041 C69 1 -0.492190 -1.006167 -1.221157 11.00000 0.01867 0.04728 = 0.06245 0.03311 0.00863 0.00919 AFIX 43 H69 2 -0.441849 -1.035368 -1.235958 11.00000 -1.20000 AFIX 0 C70 1 -0.483678 -0.902753 -1.156298 11.00000 0.01683 0.05045 = 0.06770 0.02871 0.00705 0.01068 AFIX 43 H70 2 -0.428119 -0.862736 -1.130121 11.00000 -1.20000 AFIX 0 C71 1 -0.557602 -0.864070 -1.133630 11.00000 0.01644 0.03980 = 0.05628 0.03229 0.00968 0.00925 C72 1 -0.545834 -0.752984 -1.062727 11.00000 0.01372 0.04389 = 0.05867 0.02593 0.00142 0.01038 C73 1 -0.639022 -0.921300 -1.175544 11.00000 0.01185 0.04736 = 0.05351 0.02735 0.00774 0.00768 C74 1 -0.652566 -1.020069 -1.240173 11.00000 0.01770 0.04835 = 0.04359 0.03260 0.01157 0.01171 C75 1 -0.670095 -1.330240 -1.422286 11.00000 0.02790 0.04846 = 0.05401 0.02224 0.00625 0.01078 AFIX 13 H75 2 -0.608306 -1.342472 -1.418745 11.00000 -1.20000 AFIX 0 C76 1 -0.714798 -1.373229 -1.533493 11.00000 0.03775 0.06400 = 0.05484 0.02101 0.01031 0.00923 AFIX 23 H76A 2 -0.776819 -1.364158 -1.541047 11.00000 -1.20000 H76B 2 -0.684633 -1.339800 -1.560239 11.00000 -1.20000 AFIX 0 C77 1 -0.708586 -1.481735 -1.588399 11.00000 0.02820 0.06086 = 0.06091 0.01433 0.00869 0.00657 AFIX 23 H77A 2 -0.740305 -1.510894 -1.657347 11.00000 -1.20000 H77B 2 -0.646466 -1.489344 -1.587137 11.00000 -1.20000 AFIX 0 C78 1 -0.745743 -1.534518 -1.545411 11.00000 0.02725 0.05232 = 0.06095 0.01311 0.00727 0.00894 AFIX 23 H78A 2 -0.736876 -1.602683 -1.580591 11.00000 -1.20000 H78B 2 -0.809441 -1.533640 -1.553520 11.00000 -1.20000 AFIX 0 C79 1 -0.703093 -1.489430 -1.438723 11.00000 0.02368 0.04624 = 0.06253 0.01580 0.00517 0.01154 AFIX 23 H79A 2 -0.640299 -1.495351 -1.430910 11.00000 -1.20000 H79B 2 -0.730555 -1.524261 -1.411613 11.00000 -1.20000 AFIX 0 C80 1 -0.712596 -1.382098 -1.382150 11.00000 0.02086 0.04613 = 0.05422 0.01926 0.00575 0.01559 AFIX 13 H80 2 -0.776450 -1.378712 -1.395041 11.00000 -1.20000 AFIX 0 C81 1 -0.746977 -1.310894 -1.221064 11.00000 0.01458 0.04593 = 0.05323 0.01946 0.00637 0.01294 C82 1 -0.716673 -1.266823 -1.110351 11.00000 0.01847 0.03424 = 0.05586 0.02007 0.00484 0.01024 C83 1 -0.779975 -1.245863 -1.060151 11.00000 0.02099 0.05661 = 0.05686 0.01935 0.00509 0.01276 AFIX 43 H83 2 -0.840013 -1.259161 -1.091904 11.00000 -1.20000 AFIX 0 C84 1 -0.751398 -1.201537 -0.954144 11.00000 0.01540 0.05424 = 0.05482 0.01802 0.00673 0.01589 AFIX 43 H84 2 -0.793482 -1.183126 -0.915594 11.00000 -1.20000 AFIX 0 C85 1 -0.664939 -1.186309 -0.909943 11.00000 0.01492 0.04375 = 0.05639 0.02506 0.00773 0.00989 C86 1 -0.638100 -1.140488 -0.803324 11.00000 0.01702 0.05524 = 0.05648 0.02214 0.00623 0.01282 C87 1 -0.482851 -1.159995 -0.813011 11.00000 0.01107 0.04503 = 0.05236 0.02119 0.00550 0.00589 C88 1 -0.515260 -1.208632 -0.923923 11.00000 0.00947 0.05036 = 0.05283 0.02344 0.00462 0.00530 C89 1 -0.454378 -1.245203 -0.981869 11.00000 0.00990 0.04375 = 0.06043 0.02862 0.00952 0.00320 AFIX 43 H89 2 -0.395670 -1.243058 -0.952943 11.00000 -1.20000 AFIX 0 C90 1 -0.482253 -1.285734 -1.085168 11.00000 0.01620 0.05081 = 0.06002 0.02920 0.01085 0.00439 AFIX 43 H90 2 -0.441518 -1.310108 -1.124801 11.00000 -1.20000 AFIX 0 C91 1 -0.565643 -1.289615 -1.126631 11.00000 0.01464 0.04582 = 0.06074 0.02549 0.01039 0.01089 C92 1 -0.630099 -1.257907 -1.067438 11.00000 0.01676 0.03031 = 0.05425 0.01856 0.00930 0.01000 C93 1 -0.602431 -1.215230 -0.964577 11.00000 0.01449 0.04713 = 0.05499 0.02062 0.00714 0.00583 C94 1 -0.516716 -1.077696 -0.651354 11.00000 0.02273 0.05351 = 0.05604 0.02597 0.00021 0.00955 AFIX 13 H94 2 -0.451509 -1.063508 -0.637271 11.00000 -1.20000 AFIX 0 C95 1 -0.536860 -1.147690 -0.619415 11.00000 0.02266 0.04682 = 0.05262 0.02130 -0.00079 0.00784 AFIX 23 H95A 2 -0.516497 -1.209136 -0.659512 11.00000 -1.20000 H95B 2 -0.600750 -1.161405 -0.627485 11.00000 -1.20000 AFIX 0 C96 1 -0.487161 -1.100141 -0.505465 11.00000 0.03344 0.05180 = 0.05584 0.02844 -0.00243 0.00280 AFIX 23 H96A 2 -0.505017 -1.141553 -0.480293 11.00000 -1.20000 H96B 2 -0.423102 -1.095029 -0.498821 11.00000 -1.20000 AFIX 0 C97 1 -0.511105 -1.000025 -0.447104 11.00000 0.04014 0.05503 = 0.04990 0.02899 0.00437 0.01052 AFIX 23 H97A 2 -0.476060 -0.968746 -0.379190 11.00000 -1.20000 H97B 2 -0.573477 -1.007408 -0.445437 11.00000 -1.20000 AFIX 0 C98 1 -0.496283 -0.933351 -0.487472 11.00000 0.01219 0.05026 = 0.05225 0.02387 0.00081 0.00605 AFIX 23 H98A 2 -0.515488 -0.871055 -0.447605 11.00000 -1.20000 H98B 2 -0.433181 -0.920253 -0.483739 11.00000 -1.20000 AFIX 0 C99 1 -0.547023 -0.979949 -0.592057 11.00000 0.01306 0.04925 = 0.05575 0.02517 0.00156 0.00628 AFIX 13 H99 2 -0.609254 -0.995755 -0.592005 11.00000 -1.20000 AFIX 0 C100 1 -0.624918 -0.878907 -0.643787 11.00000 0.01214 0.04371 = 0.05695 0.02347 0.00561 0.00836 C101 1 -0.626554 -0.816353 -0.688822 11.00000 0.00558 0.04119 = 0.05196 0.01986 0.00024 0.00589 C102 1 -0.700855 -0.782863 -0.709701 11.00000 0.00571 0.04554 = 0.06041 0.02701 0.00342 0.00746 AFIX 43 H102 2 -0.752556 -0.798074 -0.693967 11.00000 -1.20000 AFIX 0 C103 1 -0.702072 -0.730151 -0.751031 11.00000 0.01332 0.03465 = 0.04738 0.01352 0.00144 0.00522 AFIX 43 H103 2 -0.755907 -0.710804 -0.765884 11.00000 -1.20000 AFIX 0 C104 1 -0.629912 -0.700734 -0.774527 11.00000 0.01112 0.04183 = 0.05156 0.01852 0.00175 0.00831 C105 1 -0.634076 -0.642838 -0.818315 11.00000 0.02536 0.04757 = 0.05827 0.02532 0.00751 0.01550 C106 1 -0.473803 -0.632851 -0.797420 11.00000 0.01597 0.04988 = 0.06251 0.02896 0.00759 0.00754 C107 1 -0.472033 -0.694146 -0.757750 11.00000 0.00663 0.03353 = 0.04850 0.01190 0.00323 0.00871 C108 1 -0.391393 -0.721194 -0.725879 11.00000 0.01115 0.05213 = 0.06821 0.03344 0.00377 0.00650 AFIX 43 H108 2 -0.337562 -0.696247 -0.730475 11.00000 -1.20000 AFIX 0 C109 1 -0.391436 -0.780514 -0.690198 11.00000 0.00679 0.05407 = 0.06867 0.03476 0.00087 0.00700 AFIX 43 H109 2 -0.338022 -0.798280 -0.671343 11.00000 -1.20000 AFIX 0 C110 1 -0.466420 -0.815190 -0.680801 11.00000 0.01313 0.03821 = 0.05653 0.01872 0.00831 0.01184 C111 1 -0.467686 -0.884727 -0.643479 11.00000 0.01131 0.04908 = 0.06774 0.02916 0.00714 0.01289 C112 1 -0.548275 -0.788709 -0.706220 11.00000 0.01280 0.03619 = 0.04986 0.01542 0.00228 0.00738 C113 1 -0.550222 -0.730002 -0.744810 11.00000 0.00911 0.02676 = 0.04685 0.00839 0.00401 0.00714 C114 1 -0.554470 -0.562113 -0.888579 11.00000 0.01949 0.05039 = 0.06629 0.03287 0.00767 0.00641 AFIX 13 H114 2 -0.494917 -0.559256 -0.901490 11.00000 -1.20000 AFIX 0 C115 1 -0.566003 -0.457027 -0.825081 11.00000 0.03192 0.04857 = 0.06679 0.02987 0.00336 0.00973 AFIX 23 H11A 2 -0.522333 -0.426331 -0.762030 11.00000 -1.20000 H11B 2 -0.625085 -0.454643 -0.811794 11.00000 -1.20000 AFIX 0 C116 1 -0.553882 -0.402522 -0.878743 11.00000 0.03786 0.05360 = 0.07055 0.03210 0.00954 0.00415 AFIX 23 H11C 2 -0.570496 -0.337893 -0.842434 11.00000 -1.20000 H11D 2 -0.491161 -0.393002 -0.878331 11.00000 -1.20000 AFIX 0 C117 1 -0.607310 -0.453439 -0.984599 11.00000 0.03432 0.05054 = 0.07056 0.03327 0.00447 0.01179 AFIX 23 H11E 2 -0.587885 -0.420634 -1.017656 11.00000 -1.20000 H11F 2 -0.669900 -0.449107 -0.985359 11.00000 -1.20000 AFIX 0 C118 1 -0.596021 -0.560931 -1.040342 11.00000 0.03559 0.05408 = 0.06687 0.03376 0.00614 0.00920 AFIX 23 H11G 2 -0.634614 -0.593668 -1.106654 11.00000 -1.20000 H11H 2 -0.534812 -0.565413 -1.046713 11.00000 -1.20000 AFIX 0 C119 1 -0.618203 -0.609532 -0.987678 11.00000 0.02492 0.04415 = 0.05978 0.02784 0.00552 0.00855 AFIX 13 H119 2 -0.677733 -0.597116 -0.975969 11.00000 -1.20000 AFIX 0 HKLF 5 REM n2880 in P1 #1 REM R1 = 0.0968 for 8891 Fo > 4sig(Fo) and 0.1084 for all 10617 data REM 1641 parameters refined using 1584 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.370, deepest hole -0.862, 1-sigma level 0.196 Q1 1 0.2378 -1.1623 -0.5707 11.00000 0.05 1.37 Q2 1 0.3563 -0.7457 -1.3320 11.00000 0.05 1.33 Q3 1 0.2584 -1.0876 -0.5530 11.00000 0.05 1.32 Q4 1 0.0515 -0.9200 -1.4592 11.00000 0.05 1.31 Q5 1 -0.0436 -1.1408 -0.6206 11.00000 0.05 1.29 Q6 1 -0.4785 -0.9391 -0.9630 11.00000 0.05 1.23 Q7 1 0.3735 -0.7806 -1.3611 11.00000 0.05 1.23 Q8 1 0.0392 -0.8390 -1.4189 11.00000 0.05 1.21 Q9 1 0.2821 -1.0398 -1.0385 11.00000 0.05 1.19 Q10 1 0.3315 -0.8468 -1.3703 11.00000 0.05 1.18 Q11 1 0.1826 -1.1172 -0.5601 11.00000 0.05 1.18 Q12 1 0.0517 -1.4400 -0.7545 11.00000 0.05 1.17 Q13 1 -0.0660 -1.2393 -0.6502 11.00000 0.05 1.12 Q14 1 -0.5595 -0.9957 -0.9878 11.00000 0.05 1.11 Q15 1 0.1192 -0.8548 -1.4318 11.00000 0.05 1.09 Q16 1 -0.2270 -1.0357 -1.0172 11.00000 0.05 1.09 Q17 1 0.0021 -0.9519 -0.9589 11.00000 0.05 1.09 Q18 1 0.0851 -0.8565 -1.5122 11.00000 0.05 1.08 Q19 1 0.4058 -0.7623 -1.2719 11.00000 0.05 1.06 Q20 1 0.3026 -0.8213 -1.3644 11.00000 0.05 1.06 REM The information below was added by Olex2. REM REM R1 = 0.0968 for 8891 Fo > 4sig(Fo) and 0.1084 for all 11566 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.37, deepest hole -0.86 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1084 REM R1_gt = 0.0968 REM wR_ref = 0.2928 REM GOOF = 1.278 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 11566 REM Reflections_gt = 8891 REM Parameters = n/a REM Hole = 1.37 REM Peak = -0.86 REM Flack = n/a ; _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. ; _shelxl_version_number 2013-3