# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Yan, Hong' _publ_contact_author_email hyan1965@nju.edu.cn _publ_section_title ; Reactivity of the 16e Cp*Co Half-sandwich Complex Containing a Chelating 1,2-Dicarba-closo-dodecaborane-1,2-dithiolate Ligand toward Alkynes ; _publ_author_name 'Hong Yan' # Attachment '- product 3-9.txt' data_3 _database_code_depnum_ccdc_archive 'CCDC 785074' #TrackingRef '- product 3-9.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H90 B20 Cl2 Co2 N4 O5 S4' _chemical_formula_weight 1684.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.9529(19) _cell_length_b 13.509(2) _cell_length_c 14.2512(15) _cell_angle_alpha 87.561(2) _cell_angle_beta 69.562(3) _cell_angle_gamma 81.836(2) _cell_volume 2134.3(6) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.601 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8498 _exptl_absorpt_correction_T_max 0.8893 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19782 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8410 _reflns_number_gt 6389 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.5415P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8410 _refine_ls_number_parameters 534 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0617 _refine_ls_wR_factor_ref 0.1272 _refine_ls_wR_factor_gt 0.1223 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.3817(4) 0.7630(3) 0.7508(3) 0.0391(9) Uani 1 1 d . . . H3 H 0.3819 0.7505 0.8275 0.047 Uiso 1 1 calc R . . B4 B 0.2917(4) 0.6981(3) 0.6951(3) 0.0397(9) Uani 1 1 d . . . H4 H 0.2324 0.6451 0.7396 0.048 Uiso 1 1 calc R . . B5 B 0.3810(4) 0.6740(3) 0.5655(3) 0.0377(9) Uani 1 1 d . . . H5 H 0.3799 0.6042 0.5289 0.045 Uiso 1 1 calc R . . B6 B 0.5137(4) 0.7266(3) 0.5360(3) 0.0403(9) Uani 1 1 d . . . H6 H 0.5981 0.6911 0.4805 0.048 Uiso 1 1 calc R . . B7 B 0.4749(4) 0.8571(3) 0.5486(3) 0.0375(9) Uani 1 1 d . . . H7 H 0.5359 0.9060 0.4984 0.045 Uiso 1 1 calc R . . B8 B 0.3903(4) 0.8880(3) 0.6865(3) 0.0416(9) Uani 1 1 d . . . H8 H 0.3949 0.9554 0.7249 0.050 Uiso 1 1 calc R . . B9 B 0.2509(4) 0.8333(3) 0.7151(3) 0.0453(10) Uani 1 1 d . . . H9 H 0.1663 0.8661 0.7721 0.054 Uiso 1 1 calc R . . B10 B 0.2527(4) 0.7783(3) 0.6011(3) 0.0392(9) Uani 1 1 d . . . H10 H 0.1687 0.7764 0.5862 0.047 Uiso 1 1 calc R . . B11 B 0.3875(4) 0.7971(3) 0.4995(3) 0.0376(8) Uani 1 1 d . . . H11 H 0.3880 0.8079 0.4224 0.045 Uiso 1 1 calc R . . B12 B 0.3165(4) 0.8909(3) 0.5952(3) 0.0381(9) Uani 1 1 d . . . H12 H 0.2742 0.9636 0.5776 0.046 Uiso 1 1 calc R . . C1 C 0.4502(3) 0.6810(3) 0.6497(3) 0.0372(7) Uani 1 1 d . . . C2 C 0.5091(3) 0.7841(3) 0.6453(3) 0.0377(8) Uani 1 1 d . . . C3 C 0.6492(3) 0.7021(3) 0.9097(2) 0.0367(7) Uani 1 1 d . . . C4 C 0.6040(3) 0.6395(2) 0.8491(2) 0.0337(7) Uani 1 1 d . . . C5 C 0.5092(3) 0.5936(3) 0.9025(3) 0.0382(8) Uani 1 1 d . . . H5A H 0.4838 0.6041 0.9713 0.046 Uiso 1 1 calc R . . C6 C 0.4439(3) 0.5344(2) 0.8732(3) 0.0399(8) Uani 1 1 d . . . H6A H 0.3915 0.5017 0.9253 0.048 Uiso 1 1 calc R . . C7 C 0.4419(3) 0.5146(2) 0.7794(3) 0.0344(7) Uani 1 1 d . . . C8 C 0.3643(3) 0.4479(2) 0.7548(2) 0.0351(7) Uani 1 1 d . . . C9 C 0.6810(3) 0.8786(3) 0.9242(3) 0.0396(8) Uani 1 1 d . . . C10 C 0.7563(4) 0.8603(3) 0.9839(3) 0.0453(9) Uani 1 1 d . . . H10A H 0.7844 0.7946 0.9949 0.054 Uiso 1 1 calc R . . C11 C 0.7886(4) 0.9370(3) 1.0258(3) 0.0465(9) Uani 1 1 d . . . H11A H 0.8369 0.9230 1.0649 0.056 Uiso 1 1 calc R . . C12 C 0.7486(3) 1.0344(3) 1.0090(3) 0.0427(8) Uani 1 1 d . . . H12A H 0.7711 1.0868 1.0358 0.051 Uiso 1 1 calc R . . C13 C 0.6328(3) 1.1543(3) 0.9311(3) 0.0401(8) Uani 1 1 d . . . H13A H 0.6548 1.2065 0.9584 0.048 Uiso 1 1 calc R . . C14 C 0.5620(3) 1.1747(3) 0.8720(3) 0.0436(8) Uani 1 1 d . . . H14A H 0.5362 1.2406 0.8599 0.052 Uiso 1 1 calc R . . C15 C 0.5294(3) 1.0981(3) 0.8311(3) 0.0424(8) Uani 1 1 d . . . H15A H 0.4821 1.1129 0.7912 0.051 Uiso 1 1 calc R . . C16 C 0.5642(3) 1.0033(3) 0.8476(3) 0.0449(9) Uani 1 1 d . . . H16A H 0.5392 0.9529 0.8204 0.054 Uiso 1 1 calc R . . C17 C 0.6397(3) 0.9771(2) 0.9067(2) 0.0349(7) Uani 1 1 d . . . C18 C 0.6713(3) 1.0554(3) 0.9497(2) 0.0392(8) Uani 1 1 d . . . C19 C 0.2388(3) 0.3165(3) 0.8045(3) 0.0381(8) Uani 1 1 d . . . C20 C 0.2907(3) 0.2542(3) 0.7223(3) 0.0397(8) Uani 1 1 d . . . H20A H 0.3691 0.2585 0.6797 0.048 Uiso 1 1 calc R . . C21 C 0.2251(4) 0.1839(3) 0.7027(3) 0.0440(9) Uani 1 1 d . . . H21A H 0.2595 0.1421 0.6469 0.053 Uiso 1 1 calc R . . C22 C 0.1084(3) 0.1773(3) 0.7675(2) 0.0383(8) Uani 1 1 d . . . H22A H 0.0651 0.1304 0.7551 0.046 Uiso 1 1 calc R . . C23 C -0.0593(3) 0.2318(3) 0.9167(3) 0.0457(9) Uani 1 1 d . . . H23A H -0.1029 0.1859 0.9030 0.055 Uiso 1 1 calc R . . C24 C -0.1091(3) 0.2867(2) 0.9984(3) 0.0395(8) Uani 1 1 d . . . H24A H -0.1860 0.2776 1.0410 0.047 Uiso 1 1 calc R . . C25 C -0.0490(3) 0.3602(3) 1.0240(3) 0.0424(8) Uani 1 1 d . . . H25A H -0.0838 0.3994 1.0817 0.051 Uiso 1 1 calc R . . C26 C 0.0629(3) 0.3683(3) 0.9575(3) 0.0398(8) Uani 1 1 d . . . H26A H 0.1040 0.4166 0.9705 0.048 Uiso 1 1 calc R . . C27 C 0.1220(3) 0.3089(3) 0.8699(3) 0.0357(7) Uani 1 1 d . . . C28 C 0.0564(3) 0.2395(3) 0.8497(3) 0.0450(9) Uani 1 1 d . . . C29 C 0.8234(3) 0.5437(3) 0.5699(3) 0.0417(8) Uani 1 1 d . . . C30 C 0.7876(3) 0.4817(3) 0.6543(3) 0.0404(8) Uani 1 1 d . . . C31 C 0.8173(3) 0.5175(3) 0.7402(3) 0.0389(8) Uani 1 1 d . . . C32 C 0.8668(3) 0.6033(3) 0.7056(3) 0.0398(8) Uani 1 1 d . . . C33 C 0.8745(3) 0.6221(3) 0.6045(3) 0.0396(8) Uani 1 1 d . . . C34 C 0.8005(3) 0.5259(3) 0.4773(3) 0.0447(9) Uani 1 1 d . . . H34B H 0.7160 0.5426 0.4886 0.067 Uiso 1 1 calc R . . H34C H 0.8253 0.4567 0.4583 0.067 Uiso 1 1 calc R . . H34A H 0.8453 0.5668 0.4247 0.067 Uiso 1 1 calc R . . C35 C 0.7399(3) 0.3803(3) 0.6564(3) 0.0455(9) Uani 1 1 d . . . H35A H 0.6575 0.3924 0.6598 0.068 Uiso 1 1 calc R . . H35B H 0.7449 0.3431 0.7141 0.068 Uiso 1 1 calc R . . H35C H 0.7878 0.3427 0.5968 0.068 Uiso 1 1 calc R . . C36 C 0.8121(3) 0.4635(3) 0.8316(3) 0.0400(8) Uani 1 1 d . . . H36A H 0.8897 0.4263 0.8234 0.060 Uiso 1 1 calc R . . H36B H 0.7532 0.4182 0.8457 0.060 Uiso 1 1 calc R . . H36C H 0.7900 0.5101 0.8862 0.060 Uiso 1 1 calc R . . C37 C 0.9225(3) 0.6694(3) 0.7543(3) 0.0404(8) Uani 1 1 d . . . H37A H 0.8600 0.7092 0.8058 0.061 Uiso 1 1 calc R . . H37B H 0.9685 0.7124 0.7049 0.061 Uiso 1 1 calc R . . H37C H 0.9744 0.6287 0.7833 0.061 Uiso 1 1 calc R . . C38 C 0.9268(3) 0.6998(3) 0.5350(3) 0.0462(9) Uani 1 1 d . . . H38A H 1.0099 0.6769 0.4982 0.069 Uiso 1 1 calc R . . H38B H 0.9210 0.7592 0.5720 0.069 Uiso 1 1 calc R . . H38C H 0.8838 0.7144 0.4893 0.069 Uiso 1 1 calc R . . C39 C 0.8903(7) 0.0902(6) 0.5784(6) 0.052(2) Uani 0.50 1 d P . . H39A H 0.8818 0.1439 0.5330 0.062 Uiso 0.50 1 calc PR . . H39B H 0.8168 0.0600 0.5964 0.062 Uiso 0.50 1 calc PR . . Cl1 Cl 0.8755(2) 0.15187(15) 0.68569(14) 0.0525(5) Uani 0.50 1 d P . . Cl2 Cl 1.0000 0.0000 0.5000 0.0493(3) Uani 1 2 d S . . Co1 Co 0.69113(4) 0.61882(3) 0.70500(3) 0.02937(12) Uani 1 1 d . . . N1 N 0.6538(3) 0.7972(2) 0.8827(2) 0.0375(6) Uani 1 1 d . . . H1A H 0.6369 0.8115 0.8294 0.045 Uiso 1 1 calc R . . N2 N 0.3119(3) 0.3818(2) 0.8238(2) 0.0385(7) Uani 1 1 d . . . H2A H 0.3227 0.3791 0.8805 0.046 Uiso 1 1 calc R . . O1 O 0.6806(2) 0.66296(17) 0.97908(17) 0.0383(5) Uani 1 1 d . . . O2 O 0.3635(2) 0.44982(17) 0.66900(18) 0.0403(6) Uani 1 1 d . . . O1W O 0.9997(5) 0.9003(4) 0.7192(4) 0.0530(14) Uani 0.50 1 d P . . H1WC H 0.9643 0.9585 0.7397 0.064 Uiso 0.50 1 d PR . . H1WD H 1.0157 0.8986 0.6563 0.064 Uiso 0.50 1 d PR . . S1 S 0.53965(7) 0.57043(6) 0.67342(6) 0.03233(18) Uani 1 1 d . . . S2 S 0.64500(8) 0.78001(6) 0.66468(7) 0.0392(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.037(2) 0.039(2) 0.039(2) 0.0001(17) -0.0087(17) -0.0095(17) B4 0.033(2) 0.050(2) 0.040(2) 0.0077(18) -0.0161(17) -0.0121(18) B5 0.039(2) 0.033(2) 0.044(2) 0.0032(16) -0.0179(18) -0.0053(17) B6 0.037(2) 0.038(2) 0.041(2) -0.0028(17) -0.0098(17) 0.0015(17) B7 0.0318(19) 0.037(2) 0.039(2) 0.0019(17) -0.0057(17) -0.0086(16) B8 0.042(2) 0.036(2) 0.047(2) -0.0005(17) -0.0161(19) -0.0047(18) B9 0.030(2) 0.053(3) 0.044(2) -0.0040(19) -0.0047(18) 0.0015(19) B10 0.032(2) 0.042(2) 0.043(2) 0.0095(17) -0.0140(17) -0.0071(17) B11 0.033(2) 0.039(2) 0.036(2) 0.0003(16) -0.0083(16) 0.0021(16) B12 0.036(2) 0.040(2) 0.037(2) -0.0021(16) -0.0106(17) -0.0066(17) C1 0.0327(17) 0.0387(18) 0.0423(19) -0.0007(15) -0.0158(15) -0.0040(15) C2 0.0326(17) 0.0364(18) 0.0434(19) -0.0001(15) -0.0108(15) -0.0085(15) C3 0.0393(18) 0.0423(19) 0.0314(16) 0.0056(14) -0.0131(14) -0.0138(15) C4 0.0325(17) 0.0321(17) 0.0365(17) -0.0034(13) -0.0131(14) -0.0002(14) C5 0.044(2) 0.0373(18) 0.0348(17) 0.0078(14) -0.0139(15) -0.0117(16) C6 0.047(2) 0.0316(17) 0.0341(17) 0.0071(14) -0.0023(15) -0.0131(16) C7 0.0312(17) 0.0271(16) 0.0394(18) -0.0033(13) -0.0051(14) -0.0037(13) C8 0.0312(17) 0.0301(17) 0.0346(18) 0.0007(14) 0.0011(14) -0.0062(14) C9 0.0381(19) 0.0405(19) 0.0382(18) -0.0026(15) -0.0108(15) -0.0041(16) C10 0.048(2) 0.041(2) 0.047(2) 0.0036(16) -0.0160(18) -0.0103(17) C11 0.042(2) 0.043(2) 0.054(2) 0.0014(17) -0.0149(18) -0.0087(17) C12 0.044(2) 0.0400(19) 0.048(2) 0.0021(16) -0.0176(17) -0.0137(16) C13 0.0310(17) 0.0399(19) 0.0427(19) 0.0013(15) -0.0027(15) -0.0100(15) C14 0.042(2) 0.0370(19) 0.0419(19) 0.0020(15) -0.0073(16) 0.0068(16) C15 0.0373(19) 0.045(2) 0.0366(18) -0.0146(15) -0.0092(15) 0.0162(16) C16 0.044(2) 0.044(2) 0.047(2) -0.0070(16) -0.0171(17) -0.0020(17) C17 0.0256(16) 0.0367(18) 0.0395(18) -0.0124(14) -0.0093(14) 0.0032(14) C18 0.044(2) 0.0409(19) 0.0295(16) -0.0022(14) -0.0096(15) -0.0015(16) C19 0.0327(17) 0.048(2) 0.0371(18) -0.0005(15) -0.0130(15) -0.0133(16) C20 0.046(2) 0.0395(19) 0.0329(17) 0.0059(14) -0.0106(15) -0.0125(16) C21 0.052(2) 0.042(2) 0.0374(18) -0.0009(15) -0.0116(17) -0.0119(17) C22 0.042(2) 0.0386(18) 0.0355(17) 0.0038(15) -0.0146(15) -0.0090(16) C23 0.040(2) 0.045(2) 0.050(2) -0.0022(17) -0.0089(17) -0.0182(17) C24 0.0405(19) 0.0316(17) 0.046(2) 0.0127(15) -0.0138(16) -0.0092(15) C25 0.0389(19) 0.048(2) 0.0415(19) 0.0064(16) -0.0155(16) -0.0082(17) C26 0.0385(19) 0.046(2) 0.0393(18) -0.0017(15) -0.0166(15) -0.0120(16) C27 0.0304(17) 0.0375(18) 0.0421(18) 0.0024(14) -0.0152(15) -0.0080(14) C28 0.042(2) 0.047(2) 0.050(2) -0.0085(17) -0.0153(17) -0.0171(17) C29 0.0290(17) 0.051(2) 0.0399(19) -0.0019(16) -0.0052(15) -0.0068(16) C30 0.0378(19) 0.0380(18) 0.0390(19) -0.0069(15) -0.0067(15) 0.0006(15) C31 0.0250(16) 0.051(2) 0.0401(18) 0.0098(16) -0.0115(14) -0.0039(15) C32 0.0316(18) 0.052(2) 0.0380(18) 0.0032(16) -0.0142(15) -0.0079(16) C33 0.0338(18) 0.048(2) 0.0368(18) 0.0077(15) -0.0110(15) -0.0118(16) C34 0.042(2) 0.044(2) 0.044(2) -0.0122(16) -0.0156(17) 0.0136(17) C35 0.041(2) 0.041(2) 0.044(2) -0.0029(16) -0.0028(17) -0.0054(17) C36 0.0335(18) 0.046(2) 0.0423(19) 0.0137(16) -0.0159(15) -0.0075(15) C37 0.0352(18) 0.0378(19) 0.050(2) -0.0126(16) -0.0227(16) 0.0150(15) C38 0.041(2) 0.049(2) 0.044(2) 0.0061(17) -0.0064(16) -0.0124(17) C39 0.038(4) 0.057(5) 0.051(5) 0.012(4) -0.006(4) -0.006(4) Cl1 0.0627(12) 0.0501(11) 0.0439(10) 0.0125(8) -0.0156(9) -0.0161(9) Cl2 0.0445(7) 0.0533(8) 0.0480(7) -0.0003(6) -0.0098(6) -0.0157(6) Co1 0.0287(2) 0.0334(2) 0.0295(2) 0.00228(17) -0.01328(18) -0.00757(18) N1 0.0405(16) 0.0340(15) 0.0400(15) 0.0047(12) -0.0151(13) -0.0096(13) N2 0.0340(15) 0.0457(17) 0.0347(15) 0.0010(13) -0.0071(12) -0.0147(13) O1 0.0424(13) 0.0388(13) 0.0365(12) 0.0134(10) -0.0147(11) -0.0163(11) O2 0.0457(14) 0.0326(12) 0.0463(14) 0.0139(11) -0.0193(12) -0.0126(11) O1W 0.048(3) 0.054(3) 0.059(3) 0.011(3) -0.017(3) -0.023(3) S1 0.0314(4) 0.0369(4) 0.0311(4) 0.0011(3) -0.0107(3) -0.0130(3) S2 0.0380(5) 0.0337(4) 0.0458(5) 0.0023(4) -0.0133(4) -0.0076(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 B3 C1 1.741(5) . ? B3 C2 1.775(5) . ? B3 B4 1.866(6) . ? B3 B8 1.885(6) . ? B3 B9 1.923(6) . ? B3 H3 1.1000 . ? B4 C1 1.759(5) . ? B4 B5 1.798(6) . ? B4 B9 1.829(6) . ? B4 B10 1.831(6) . ? B4 H4 1.1000 . ? B5 C1 1.690(5) . ? B5 B6 1.741(6) . ? B5 B10 1.870(6) . ? B5 B11 1.874(6) . ? B5 H5 1.1000 . ? B6 C1 1.664(5) . ? B6 C2 1.750(5) . ? B6 B7 1.759(6) . ? B6 B11 1.884(6) . ? B6 H6 1.1000 . ? B7 B11 1.742(6) . ? B7 B12 1.770(6) . ? B7 C2 1.790(5) . ? B7 B8 1.902(6) . ? B7 H7 1.1000 . ? B8 C2 1.804(6) . ? B8 B12 1.806(6) . ? B8 B9 1.827(6) . ? B8 H8 1.1000 . ? B9 B12 1.807(6) . ? B9 B10 1.807(6) . ? B9 H9 1.1000 . ? B10 B12 1.782(6) . ? B10 B11 1.793(6) . ? B10 H10 1.1000 . ? B11 B12 1.793(6) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C2 1.636(5) . ? C1 S1 1.802(4) . ? C2 S2 1.733(4) . ? C3 O1 1.248(4) . ? C3 N1 1.330(4) . ? C3 C4 1.507(5) . ? C4 C5 1.343(5) . ? C4 Co1 1.963(3) . ? C5 C6 1.362(5) . ? C5 H5A 0.9300 . ? C6 C7 1.384(5) . ? C6 H6A 0.9300 . ? C7 C8 1.512(5) . ? C7 S1 1.771(3) . ? C8 O2 1.226(4) . ? C8 N2 1.345(4) . ? C9 C17 1.396(5) . ? C9 N1 1.398(4) . ? C9 C10 1.432(5) . ? C10 C11 1.381(5) . ? C10 H10A 0.9300 . ? C11 C12 1.375(5) . ? C11 H11A 0.9300 . ? C12 C18 1.449(5) . ? C12 H12A 0.9300 . ? C13 C14 1.383(5) . ? C13 C18 1.396(5) . ? C13 H13A 0.9300 . ? C14 C15 1.373(5) . ? C14 H14A 0.9300 . ? C15 C16 1.326(5) . ? C15 H15A 0.9300 . ? C16 C17 1.436(5) . ? C16 H16A 0.9300 . ? C17 C18 1.404(5) . ? C19 C20 1.376(5) . ? C19 C27 1.397(5) . ? C19 N2 1.422(4) . ? C20 C21 1.408(5) . ? C20 H20A 0.9300 . ? C21 C22 1.391(5) . ? C21 H21A 0.9300 . ? C22 C28 1.376(5) . ? C22 H22A 0.9300 . ? C23 C24 1.313(5) . ? C23 C28 1.395(5) . ? C23 H23A 0.9300 . ? C24 C25 1.434(5) . ? C24 H24A 0.9300 . ? C25 C26 1.359(5) . ? C25 H25A 0.9300 . ? C26 C27 1.417(5) . ? C26 H26A 0.9300 . ? C27 C28 1.402(5) . ? C29 C30 1.410(5) . ? C29 C34 1.473(5) . ? C29 C33 1.475(5) . ? C29 Co1 2.196(4) . ? C30 C31 1.504(5) . ? C30 C35 1.551(5) . ? C30 Co1 2.052(4) . ? C31 C32 1.371(5) . ? C31 C36 1.453(5) . ? C31 Co1 2.069(3) . ? C32 C33 1.426(5) . ? C32 C37 1.505(5) . ? C32 Co1 2.083(3) . ? C33 C38 1.462(5) . ? C33 Co1 2.165(3) . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C34 H34A 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 Cl1 1.714(9) . ? C39 Cl2 1.758(8) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? Cl2 C39 1.758(8) 2_756 ? Co1 S1 2.1996(9) . ? Co1 S2 2.2692(10) . ? N1 H1A 0.8600 . ? N2 H2A 0.8600 . ? O1W H1WC 0.8500 . ? O1W H1WD 0.8501 . ? 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 C1 B3 C2 55.5(2) . . ? C1 B3 B4 58.3(2) . . ? C2 B3 B4 102.9(3) . . ? C1 B3 B8 101.6(3) . . ? C2 B3 B8 59.0(2) . . ? B4 B3 B8 103.8(3) . . ? C1 B3 B9 100.9(3) . . ? C2 B3 B9 102.2(3) . . ? B4 B3 B9 57.7(2) . . ? B8 B3 B9 57.3(2) . . ? C1 B3 H3 126.4 . . ? C2 B3 H3 125.1 . . ? B4 B3 H3 123.8 . . ? B8 B3 H3 124.3 . . ? B9 B3 H3 125.7 . . ? C1 B4 B5 56.7(2) . . ? C1 B4 B9 104.0(3) . . ? B5 B4 B9 109.0(3) . . ? C1 B4 B10 103.6(3) . . ? B5 B4 B10 62.0(2) . . ? B9 B4 B10 59.2(2) . . ? C1 B4 B3 57.3(2) . . ? B5 B4 B3 107.3(3) . . ? B9 B4 B3 62.7(2) . . ? B10 B4 B3 109.8(3) . . ? C1 B4 H4 127.0 . . ? B5 B4 H4 121.3 . . ? B9 B4 H4 121.6 . . ? B10 B4 H4 121.7 . . ? B3 B4 H4 120.6 . . ? C1 B5 B6 58.0(2) . . ? C1 B5 B4 60.5(2) . . ? B6 B5 B4 109.4(3) . . ? C1 B5 B10 104.7(3) . . ? B6 B5 B10 107.6(3) . . ? B4 B5 B10 59.8(2) . . ? C1 B5 B11 105.9(3) . . ? B6 B5 B11 62.7(2) . . ? B4 B5 B11 107.4(3) . . ? B10 B5 B11 57.2(2) . . ? C1 B5 H5 124.1 . . ? B6 B5 H5 120.5 . . ? B4 B5 H5 120.7 . . ? B10 B5 H5 123.9 . . ? B11 B5 H5 122.3 . . ? C1 B6 B5 59.5(2) . . ? C1 B6 C2 57.2(2) . . ? B5 B6 C2 106.9(3) . . ? C1 B6 B7 105.6(3) . . ? B5 B6 B7 107.7(3) . . ? C2 B6 B7 61.4(2) . . ? C1 B6 B11 106.5(3) . . ? B5 B6 B11 62.1(2) . . ? C2 B6 B11 106.3(3) . . ? B7 B6 B11 57.0(2) . . ? C1 B6 H6 123.9 . . ? B5 B6 H6 120.9 . . ? C2 B6 H6 122.6 . . ? B7 B6 H6 122.7 . . ? B11 B6 H6 122.6 . . ? B11 B7 B6 65.1(2) . . ? B11 B7 B12 61.4(2) . . ? B6 B7 B12 111.2(3) . . ? B11 B7 C2 110.9(3) . . ? B6 B7 C2 59.1(2) . . ? B12 B7 C2 105.3(3) . . ? B11 B7 B8 110.4(3) . . ? B6 B7 B8 108.2(3) . . ? B12 B7 B8 58.8(2) . . ? C2 B7 B8 58.4(2) . . ? B11 B7 H7 117.7 . . ? B6 B7 H7 119.3 . . ? B12 B7 H7 122.2 . . ? C2 B7 H7 123.4 . . ? B8 B7 H7 122.5 . . ? C2 B8 B12 103.3(3) . . ? C2 B8 B9 104.9(3) . . ? B12 B8 B9 59.6(2) . . ? C2 B8 B3 57.5(2) . . ? B12 B8 B3 108.8(3) . . ? B9 B8 B3 62.4(2) . . ? C2 B8 B7 57.7(2) . . ? B12 B8 B7 57.0(2) . . ? B9 B8 B7 104.0(3) . . ? B3 B8 B7 104.9(3) . . ? C2 B8 H8 125.2 . . ? B12 B8 H8 123.0 . . ? B9 B8 H8 122.3 . . ? B3 B8 H8 121.2 . . ? B7 B8 H8 125.1 . . ? B12 B9 B10 59.1(2) . . ? B12 B9 B8 59.6(2) . . ? B10 B9 B8 107.8(3) . . ? B12 B9 B4 106.6(3) . . ? B10 B9 B4 60.5(2) . . ? B8 B9 B4 107.7(3) . . ? B12 B9 B3 107.1(3) . . ? B10 B9 B3 108.3(3) . . ? B8 B9 B3 60.3(2) . . ? B4 B9 B3 59.6(2) . . ? B12 B9 H9 122.9 . . ? B10 B9 H9 121.5 . . ? B8 B9 H9 121.7 . . ? B4 B9 H9 122.1 . . ? B3 B9 H9 121.7 . . ? B12 B10 B11 60.2(2) . . ? B12 B10 B9 60.5(2) . . ? B11 B10 B9 110.4(3) . . ? B12 B10 B4 107.6(3) . . ? B11 B10 B4 109.5(3) . . ? B9 B10 B4 60.4(2) . . ? B12 B10 B5 106.7(3) . . ? B11 B10 B5 61.5(2) . . ? B9 B10 B5 106.8(3) . . ? B4 B10 B5 58.1(2) . . ? B12 B10 H10 122.3 . . ? B11 B10 H10 119.5 . . ? B9 B10 H10 121.0 . . ? B4 B10 H10 122.0 . . ? B5 B10 H10 123.1 . . ? B7 B11 B10 107.2(3) . . ? B7 B11 B12 60.1(2) . . ? B10 B11 B12 59.6(2) . . ? B7 B11 B5 102.8(3) . . ? B10 B11 B5 61.3(2) . . ? B12 B11 B5 106.1(3) . . ? B7 B11 B6 57.8(2) . . ? B10 B11 B6 104.9(3) . . ? B12 B11 B6 104.6(3) . . ? B5 B11 B6 55.2(2) . . ? B7 B11 H11 123.4 . . ? B10 B11 H11 121.4 . . ? B12 B11 H11 122.4 . . ? B5 B11 H11 124.3 . . ? B6 B11 H11 125.4 . . ? B7 B12 B10 106.4(3) . . ? B7 B12 B11 58.5(2) . . ? B10 B12 B11 60.2(2) . . ? B7 B12 B8 64.3(2) . . ? B10 B12 B8 109.9(3) . . ? B11 B12 B8 112.5(3) . . ? B7 B12 B9 110.5(3) . . ? B10 B12 B9 60.5(2) . . ? B11 B12 B9 110.4(3) . . ? B8 B12 B9 60.8(2) . . ? B7 B12 H12 121.4 . . ? B10 B12 H12 122.5 . . ? B11 B12 H12 120.4 . . ? B8 B12 H12 118.1 . . ? B9 B12 H12 120.3 . . ? C2 C1 B6 64.0(2) . . ? C2 C1 B5 114.8(3) . . ? B6 C1 B5 62.5(2) . . ? C2 C1 B3 63.3(2) . . ? B6 C1 B3 119.4(3) . . ? B5 C1 B3 118.7(3) . . ? C2 C1 B4 113.9(3) . . ? B6 C1 B4 115.1(3) . . ? B5 C1 B4 62.8(2) . . ? B3 C1 B4 64.4(2) . . ? C2 C1 S1 114.0(2) . . ? B6 C1 S1 112.1(2) . . ? B5 C1 S1 118.6(2) . . ? B3 C1 S1 115.2(2) . . ? B4 C1 S1 123.2(2) . . ? C1 C2 S2 119.9(2) . . ? C1 C2 B6 58.8(2) . . ? S2 C2 B6 116.7(2) . . ? C1 C2 B3 61.2(2) . . ? S2 C2 B3 117.0(2) . . ? B6 C2 B3 113.0(3) . . ? C1 C2 B7 105.3(3) . . ? S2 C2 B7 122.7(2) . . ? B6 C2 B7 59.6(2) . . ? B3 C2 B7 114.7(3) . . ? C1 C2 B8 109.5(3) . . ? S2 C2 B8 122.4(2) . . ? B6 C2 B8 113.2(3) . . ? B3 C2 B8 63.6(2) . . ? B7 C2 B8 63.9(2) . . ? O1 C3 N1 124.7(3) . . ? O1 C3 C4 119.7(3) . . ? N1 C3 C4 115.7(3) . . ? C5 C4 C3 115.0(3) . . ? C5 C4 Co1 124.2(3) . . ? C3 C4 Co1 120.5(2) . . ? C4 C5 C6 131.1(3) . . ? C4 C5 H5A 114.5 . . ? C6 C5 H5A 114.5 . . ? C5 C6 C7 131.2(3) . . ? C5 C6 H6A 114.4 . . ? C7 C6 H6A 114.4 . . ? C6 C7 C8 127.1(3) . . ? C6 C7 S1 118.9(2) . . ? C8 C7 S1 114.0(2) . . ? O2 C8 N2 123.4(3) . . ? O2 C8 C7 117.5(3) . . ? N2 C8 C7 118.6(3) . . ? C17 C9 N1 121.8(3) . . ? C17 C9 C10 119.2(3) . . ? N1 C9 C10 119.0(3) . . ? C11 C10 C9 122.1(4) . . ? C11 C10 H10A 118.9 . . ? C9 C10 H10A 118.9 . . ? C12 C11 C10 119.3(4) . . ? C12 C11 H11A 120.3 . . ? C10 C11 H11A 120.3 . . ? C11 C12 C18 119.9(3) . . ? C11 C12 H12A 120.1 . . ? C18 C12 H12A 120.1 . . ? C14 C13 C18 120.0(3) . . ? C14 C13 H13A 120.0 . . ? C18 C13 H13A 120.0 . . ? C15 C14 C13 120.4(3) . . ? C15 C14 H14A 119.8 . . ? C13 C14 H14A 119.8 . . ? C16 C15 C14 121.1(4) . . ? C16 C15 H15A 119.5 . . ? C14 C15 H15A 119.5 . . ? C15 C16 C17 121.3(3) . . ? C15 C16 H16A 119.4 . . ? C17 C16 H16A 119.4 . . ? C9 C17 C18 119.0(3) . . ? C9 C17 C16 123.5(3) . . ? C18 C17 C16 117.5(3) . . ? C13 C18 C17 119.6(3) . . ? C13 C18 C12 119.8(3) . . ? C17 C18 C12 120.5(3) . . ? C20 C19 C27 120.2(3) . . ? C20 C19 N2 117.4(3) . . ? C27 C19 N2 122.1(3) . . ? C19 C20 C21 120.0(3) . . ? C19 C20 H20A 120.0 . . ? C21 C20 H20A 120.0 . . ? C22 C21 C20 119.6(3) . . ? C22 C21 H21A 120.2 . . ? C20 C21 H21A 120.2 . . ? C28 C22 C21 120.5(3) . . ? C28 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C24 C23 C28 122.5(3) . . ? C24 C23 H23A 118.7 . . ? C28 C23 H23A 118.7 . . ? C23 C24 C25 122.2(3) . . ? C23 C24 H24A 118.9 . . ? C25 C24 H24A 118.9 . . ? C26 C25 C24 114.8(3) . . ? C26 C25 H25A 122.6 . . ? C24 C25 H25A 122.6 . . ? C25 C26 C27 125.2(3) . . ? C25 C26 H26A 117.4 . . ? C27 C26 H26A 117.4 . . ? C19 C27 C28 119.7(3) . . ? C19 C27 C26 124.0(3) . . ? C28 C27 C26 116.4(3) . . ? C22 C28 C23 121.0(3) . . ? C22 C28 C27 120.0(3) . . ? C23 C28 C27 118.9(3) . . ? C30 C29 C34 122.1(3) . . ? C30 C29 C33 103.1(3) . . ? C34 C29 C33 134.7(3) . . ? C30 C29 Co1 65.18(19) . . ? C34 C29 Co1 125.3(3) . . ? C33 C29 Co1 69.11(19) . . ? C29 C30 C31 111.9(3) . . ? C29 C30 C35 125.3(3) . . ? C31 C30 C35 122.3(3) . . ? C29 C30 Co1 76.2(2) . . ? C31 C30 Co1 69.19(19) . . ? C35 C30 Co1 128.4(3) . . ? C32 C31 C36 128.4(3) . . ? C32 C31 C30 104.3(3) . . ? C36 C31 C30 126.6(3) . . ? C32 C31 Co1 71.3(2) . . ? C36 C31 Co1 131.7(3) . . ? C30 C31 Co1 67.99(19) . . ? C31 C32 C33 111.2(3) . . ? C31 C32 C37 129.6(3) . . ? C33 C32 C37 118.9(3) . . ? C31 C32 Co1 70.2(2) . . ? C33 C32 Co1 73.5(2) . . ? C37 C32 Co1 128.9(3) . . ? C32 C33 C38 130.9(3) . . ? C32 C33 C29 109.5(3) . . ? C38 C33 C29 119.6(3) . . ? C32 C33 Co1 67.34(19) . . ? C38 C33 Co1 129.9(3) . . ? C29 C33 Co1 71.36(19) . . ? C29 C34 H34B 109.5 . . ? C29 C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C29 C34 H34A 109.5 . . ? H34B C34 H34A 109.5 . . ? H34C C34 H34A 109.5 . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Cl1 C39 Cl2 134.7(5) . . ? Cl1 C39 H39A 103.5 . . ? Cl2 C39 H39A 103.5 . . ? Cl1 C39 H39B 103.5 . . ? Cl2 C39 H39B 103.5 . . ? H39A C39 H39B 105.3 . . ? C39 Cl2 C39 180.0(5) . 2_756 ? C4 Co1 C30 119.17(14) . . ? C4 Co1 C31 88.22(14) . . ? C30 Co1 C31 42.81(15) . . ? C4 Co1 C32 98.85(14) . . ? C30 Co1 C32 66.62(15) . . ? C31 Co1 C32 38.55(14) . . ? C4 Co1 C33 135.92(14) . . ? C30 Co1 C33 64.76(14) . . ? C31 Co1 C33 65.99(13) . . ? C32 Co1 C33 39.16(13) . . ? C4 Co1 C29 156.39(14) . . ? C30 Co1 C29 38.59(14) . . ? C31 Co1 C29 68.92(14) . . ? C32 Co1 C29 67.16(14) . . ? C33 Co1 C29 39.53(13) . . ? C4 Co1 S1 95.22(10) . . ? C30 Co1 S1 88.12(11) . . ? C31 Co1 S1 121.70(10) . . ? C32 Co1 S1 154.65(11) . . ? C33 Co1 S1 128.54(10) . . ? C29 Co1 S1 92.09(10) . . ? C4 Co1 S2 94.45(10) . . ? C30 Co1 S2 146.15(10) . . ? C31 Co1 S2 144.97(10) . . ? C32 Co1 S2 106.85(11) . . ? C33 Co1 S2 88.98(10) . . ? C29 Co1 S2 107.59(10) . . ? S1 Co1 S2 92.88(4) . . ? C3 N1 C9 132.4(3) . . ? C3 N1 H1A 113.8 . . ? C9 N1 H1A 113.8 . . ? C8 N2 C19 121.1(3) . . ? C8 N2 H2A 119.5 . . ? C19 N2 H2A 119.5 . . ? H1WC O1W H1WD 107.5 . . ? C7 S1 C1 105.29(16) . . ? C7 S1 Co1 111.59(12) . . ? C1 S1 Co1 107.47(11) . . ? C2 S2 Co1 105.02(12) . . ? 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 C2 B3 B4 C1 34.4(2) . . . . ? B8 B3 B4 C1 95.2(3) . . . . ? B9 B3 B4 C1 130.8(3) . . . . ? C1 B3 B4 B5 -28.0(3) . . . . ? C2 B3 B4 B5 6.4(4) . . . . ? B8 B3 B4 B5 67.2(3) . . . . ? B9 B3 B4 B5 102.9(3) . . . . ? C1 B3 B4 B9 -130.8(3) . . . . ? C2 B3 B4 B9 -96.4(3) . . . . ? B8 B3 B4 B9 -35.6(3) . . . . ? C1 B3 B4 B10 -93.8(3) . . . . ? C2 B3 B4 B10 -59.4(3) . . . . ? B8 B3 B4 B10 1.4(4) . . . . ? B9 B3 B4 B10 37.0(3) . . . . ? B9 B4 B5 C1 94.6(3) . . . . ? B10 B4 B5 C1 131.8(3) . . . . ? B3 B4 B5 C1 28.2(3) . . . . ? C1 B4 B5 B6 -32.2(3) . . . . ? B9 B4 B5 B6 62.3(4) . . . . ? B10 B4 B5 B6 99.5(3) . . . . ? B3 B4 B5 B6 -4.1(4) . . . . ? C1 B4 B5 B10 -131.8(3) . . . . ? B9 B4 B5 B10 -37.2(3) . . . . ? B3 B4 B5 B10 -103.6(3) . . . . ? C1 B4 B5 B11 -98.7(3) . . . . ? B9 B4 B5 B11 -4.2(4) . . . . ? B10 B4 B5 B11 33.1(3) . . . . ? B3 B4 B5 B11 -70.6(3) . . . . ? B4 B5 B6 C1 33.2(3) . . . . ? B10 B5 B6 C1 96.6(3) . . . . ? B11 B5 B6 C1 133.2(3) . . . . ? C1 B5 B6 C2 -33.3(2) . . . . ? B4 B5 B6 C2 -0.2(4) . . . . ? B10 B5 B6 C2 63.3(3) . . . . ? B11 B5 B6 C2 99.9(3) . . . . ? C1 B5 B6 B7 -97.9(3) . . . . ? B4 B5 B6 B7 -64.8(4) . . . . ? B10 B5 B6 B7 -1.3(4) . . . . ? B11 B5 B6 B7 35.3(3) . . . . ? C1 B5 B6 B11 -133.2(3) . . . . ? B4 B5 B6 B11 -100.1(3) . . . . ? B10 B5 B6 B11 -36.6(2) . . . . ? C1 B6 B7 B11 -99.8(3) . . . . ? B5 B6 B7 B11 -37.5(3) . . . . ? C2 B6 B7 B11 -137.4(3) . . . . ? C1 B6 B7 B12 -58.0(4) . . . . ? B5 B6 B7 B12 4.3(4) . . . . ? C2 B6 B7 B12 -95.6(3) . . . . ? B11 B6 B7 B12 41.8(3) . . . . ? C1 B6 B7 C2 37.6(2) . . . . ? B5 B6 B7 C2 99.9(3) . . . . ? B11 B6 B7 C2 137.4(3) . . . . ? C1 B6 B7 B8 4.7(4) . . . . ? B5 B6 B7 B8 67.1(3) . . . . ? C2 B6 B7 B8 -32.9(3) . . . . ? B11 B6 B7 B8 104.5(3) . . . . ? C1 B3 B8 C2 -37.0(2) . . . . ? B4 B3 B8 C2 -96.9(3) . . . . ? B9 B3 B8 C2 -132.7(3) . . . . ? C1 B3 B8 B12 57.0(3) . . . . ? C2 B3 B8 B12 94.0(3) . . . . ? B4 B3 B8 B12 -2.8(4) . . . . ? B9 B3 B8 B12 -38.6(3) . . . . ? C1 B3 B8 B9 95.6(3) . . . . ? C2 B3 B8 B9 132.7(3) . . . . ? B4 B3 B8 B9 35.8(3) . . . . ? C1 B3 B8 B7 -2.7(3) . . . . ? C2 B3 B8 B7 34.4(2) . . . . ? B4 B3 B8 B7 -62.5(3) . . . . ? B9 B3 B8 B7 -98.3(3) . . . . ? B11 B7 B8 C2 102.6(3) . . . . ? B6 B7 B8 C2 33.1(3) . . . . ? B12 B7 B8 C2 137.3(3) . . . . ? B11 B7 B8 B12 -34.7(3) . . . . ? B6 B7 B8 B12 -104.2(3) . . . . ? C2 B7 B8 B12 -137.3(3) . . . . ? B11 B7 B8 B9 3.7(4) . . . . ? B6 B7 B8 B9 -65.8(3) . . . . ? B12 B7 B8 B9 38.4(3) . . . . ? C2 B7 B8 B9 -98.9(3) . . . . ? B11 B7 B8 B3 68.3(3) . . . . ? B6 B7 B8 B3 -1.2(4) . . . . ? B12 B7 B8 B3 103.0(3) . . . . ? C2 B7 B8 B3 -34.3(2) . . . . ? C2 B8 B9 B12 -96.9(3) . . . . ? B3 B8 B9 B12 -136.8(3) . . . . ? B7 B8 B9 B12 -37.1(3) . . . . ? C2 B8 B9 B10 -61.4(3) . . . . ? B12 B8 B9 B10 35.4(3) . . . . ? B3 B8 B9 B10 -101.3(3) . . . . ? B7 B8 B9 B10 -1.7(4) . . . . ? C2 B8 B9 B4 2.4(4) . . . . ? B12 B8 B9 B4 99.3(3) . . . . ? B3 B8 B9 B4 -37.5(3) . . . . ? B7 B8 B9 B4 62.2(3) . . . . ? C2 B8 B9 B3 39.9(2) . . . . ? B12 B8 B9 B3 136.8(3) . . . . ? B7 B8 B9 B3 99.6(3) . . . . ? C1 B4 B9 B12 59.4(3) . . . . ? B5 B4 B9 B12 0.2(4) . . . . ? B10 B4 B9 B12 -38.2(3) . . . . ? B3 B4 B9 B12 100.4(3) . . . . ? C1 B4 B9 B10 97.7(3) . . . . ? B5 B4 B9 B10 38.5(3) . . . . ? B3 B4 B9 B10 138.7(3) . . . . ? C1 B4 B9 B8 -3.2(4) . . . . ? B5 B4 B9 B8 -62.4(3) . . . . ? B10 B4 B9 B8 -100.9(3) . . . . ? B3 B4 B9 B8 37.8(3) . . . . ? C1 B4 B9 B3 -41.0(2) . . . . ? B5 B4 B9 B3 -100.2(3) . . . . ? B10 B4 B9 B3 -138.7(3) . . . . ? C1 B3 B9 B12 -58.6(3) . . . . ? C2 B3 B9 B12 -1.9(3) . . . . ? B4 B3 B9 B12 -99.6(3) . . . . ? B8 B3 B9 B12 38.2(3) . . . . ? C1 B3 B9 B10 3.7(3) . . . . ? C2 B3 B9 B10 60.4(3) . . . . ? B4 B3 B9 B10 -37.2(3) . . . . ? B8 B3 B9 B10 100.5(3) . . . . ? C1 B3 B9 B8 -96.8(3) . . . . ? C2 B3 B9 B8 -40.1(2) . . . . ? B4 B3 B9 B8 -137.8(3) . . . . ? C1 B3 B9 B4 40.9(2) . . . . ? C2 B3 B9 B4 97.6(3) . . . . ? B8 B3 B9 B4 137.8(3) . . . . ? B8 B9 B10 B12 -35.7(3) . . . . ? B4 B9 B10 B12 -136.3(3) . . . . ? B3 B9 B10 B12 -99.4(3) . . . . ? B12 B9 B10 B11 34.9(3) . . . . ? B8 B9 B10 B11 -0.8(4) . . . . ? B4 B9 B10 B11 -101.4(3) . . . . ? B3 B9 B10 B11 -64.6(4) . . . . ? B12 B9 B10 B4 136.3(3) . . . . ? B8 B9 B10 B4 100.6(3) . . . . ? B3 B9 B10 B4 36.9(3) . . . . ? B12 B9 B10 B5 100.1(3) . . . . ? B8 B9 B10 B5 64.4(3) . . . . ? B4 B9 B10 B5 -36.2(2) . . . . ? B3 B9 B10 B5 0.6(4) . . . . ? C1 B4 B10 B12 -59.2(3) . . . . ? B5 B4 B10 B12 -99.1(3) . . . . ? B9 B4 B10 B12 39.1(3) . . . . ? B3 B4 B10 B12 0.5(4) . . . . ? C1 B4 B10 B11 4.7(4) . . . . ? B5 B4 B10 B11 -35.2(3) . . . . ? B9 B4 B10 B11 103.0(3) . . . . ? B3 B4 B10 B11 64.4(4) . . . . ? C1 B4 B10 B9 -98.3(3) . . . . ? B5 B4 B10 B9 -138.2(3) . . . . ? B3 B4 B10 B9 -38.6(3) . . . . ? C1 B4 B10 B5 39.9(2) . . . . ? B9 B4 B10 B5 138.2(3) . . . . ? B3 B4 B10 B5 99.7(3) . . . . ? C1 B5 B10 B12 58.5(3) . . . . ? B6 B5 B10 B12 -2.0(4) . . . . ? B4 B5 B10 B12 100.7(3) . . . . ? B11 B5 B10 B12 -41.1(3) . . . . ? C1 B5 B10 B11 99.6(3) . . . . ? B6 B5 B10 B11 39.1(3) . . . . ? B4 B5 B10 B11 141.7(3) . . . . ? C1 B5 B10 B9 -4.9(3) . . . . ? B6 B5 B10 B9 -65.5(3) . . . . ? B4 B5 B10 B9 37.2(3) . . . . ? B11 B5 B10 B9 -104.5(3) . . . . ? C1 B5 B10 B4 -42.1(2) . . . . ? B6 B5 B10 B4 -102.7(3) . . . . ? B11 B5 B10 B4 -141.7(3) . . . . ? B6 B7 B11 B10 97.1(3) . . . . ? B12 B7 B11 B10 -37.9(3) . . . . ? C2 B7 B11 B10 58.6(3) . . . . ? B8 B7 B11 B10 -4.2(4) . . . . ? B6 B7 B11 B12 135.0(3) . . . . ? C2 B7 B11 B12 96.5(3) . . . . ? B8 B7 B11 B12 33.7(3) . . . . ? B6 B7 B11 B5 33.5(2) . . . . ? B12 B7 B11 B5 -101.4(3) . . . . ? C2 B7 B11 B5 -4.9(3) . . . . ? B8 B7 B11 B5 -67.8(3) . . . . ? B12 B7 B11 B6 -135.0(3) . . . . ? C2 B7 B11 B6 -38.4(3) . . . . ? B8 B7 B11 B6 -101.3(3) . . . . ? B12 B10 B11 B7 38.1(3) . . . . ? B9 B10 B11 B7 3.1(4) . . . . ? B4 B10 B11 B7 -61.5(4) . . . . ? B5 B10 B11 B7 -95.4(3) . . . . ? B9 B10 B11 B12 -35.0(3) . . . . ? B4 B10 B11 B12 -99.6(3) . . . . ? B5 B10 B11 B12 -133.5(3) . . . . ? B12 B10 B11 B5 133.5(3) . . . . ? B9 B10 B11 B5 98.6(3) . . . . ? B4 B10 B11 B5 33.9(3) . . . . ? B12 B10 B11 B6 98.5(3) . . . . ? B9 B10 B11 B6 63.5(3) . . . . ? B4 B10 B11 B6 -1.1(4) . . . . ? B5 B10 B11 B6 -35.0(2) . . . . ? C1 B5 B11 B7 5.3(3) . . . . ? B6 B5 B11 B7 -34.7(3) . . . . ? B4 B5 B11 B7 68.7(3) . . . . ? B10 B5 B11 B7 102.8(3) . . . . ? C1 B5 B11 B10 -97.5(3) . . . . ? B6 B5 B11 B10 -137.5(3) . . . . ? B4 B5 B11 B10 -34.1(3) . . . . ? C1 B5 B11 B12 -56.9(3) . . . . ? B6 B5 B11 B12 -96.9(3) . . . . ? B4 B5 B11 B12 6.5(3) . . . . ? B10 B5 B11 B12 40.6(3) . . . . ? C1 B5 B11 B6 40.0(3) . . . . ? B4 B5 B11 B6 103.4(3) . . . . ? B10 B5 B11 B6 137.5(3) . . . . ? C1 B6 B11 B7 98.1(3) . . . . ? B5 B6 B11 B7 139.0(3) . . . . ? C2 B6 B11 B7 38.2(3) . . . . ? C1 B6 B11 B10 -3.1(4) . . . . ? B5 B6 B11 B10 37.8(3) . . . . ? C2 B6 B11 B10 -62.9(3) . . . . ? B7 B6 B11 B10 -101.2(3) . . . . ? C1 B6 B11 B12 58.8(3) . . . . ? B5 B6 B11 B12 99.7(3) . . . . ? C2 B6 B11 B12 -1.1(3) . . . . ? B7 B6 B11 B12 -39.3(3) . . . . ? C1 B6 B11 B5 -40.9(3) . . . . ? C2 B6 B11 B5 -100.8(3) . . . . ? B7 B6 B11 B5 -139.0(3) . . . . ? B11 B7 B12 B10 38.0(3) . . . . ? B6 B7 B12 B10 -5.5(4) . . . . ? C2 B7 B12 B10 -67.8(3) . . . . ? B8 B7 B12 B10 -104.6(3) . . . . ? B6 B7 B12 B11 -43.5(3) . . . . ? C2 B7 B12 B11 -105.8(3) . . . . ? B8 B7 B12 B11 -142.6(3) . . . . ? B11 B7 B12 B8 142.6(3) . . . . ? B6 B7 B12 B8 99.0(3) . . . . ? C2 B7 B12 B8 36.8(2) . . . . ? B11 B7 B12 B9 102.0(3) . . . . ? B6 B7 B12 B9 58.4(4) . . . . ? C2 B7 B12 B9 -3.8(4) . . . . ? B8 B7 B12 B9 -40.6(3) . . . . ? B11 B10 B12 B7 -37.2(3) . . . . ? B9 B10 B12 B7 104.7(3) . . . . ? B4 B10 B12 B7 65.6(3) . . . . ? B5 B10 B12 B7 4.5(3) . . . . ? B9 B10 B12 B11 141.9(3) . . . . ? B4 B10 B12 B11 102.8(3) . . . . ? B5 B10 B12 B11 41.7(3) . . . . ? B11 B10 B12 B8 -105.2(3) . . . . ? B9 B10 B12 B8 36.7(3) . . . . ? B4 B10 B12 B8 -2.4(4) . . . . ? B5 B10 B12 B8 -63.5(3) . . . . ? B11 B10 B12 B9 -141.9(3) . . . . ? B4 B10 B12 B9 -39.1(3) . . . . ? B5 B10 B12 B9 -100.2(3) . . . . ? B10 B11 B12 B7 137.1(3) . . . . ? B5 B11 B12 B7 95.7(3) . . . . ? B6 B11 B12 B7 38.3(3) . . . . ? B7 B11 B12 B10 -137.1(3) . . . . ? B5 B11 B12 B10 -41.5(3) . . . . ? B6 B11 B12 B10 -98.9(3) . . . . ? B7 B11 B12 B8 -36.4(3) . . . . ? B10 B11 B12 B8 100.8(3) . . . . ? B5 B11 B12 B8 59.3(3) . . . . ? B6 B11 B12 B8 1.9(4) . . . . ? B7 B11 B12 B9 -102.2(3) . . . . ? B10 B11 B12 B9 35.0(3) . . . . ? B5 B11 B12 B9 -6.5(4) . . . . ? B6 B11 B12 B9 -63.9(3) . . . . ? C2 B8 B12 B7 -36.1(2) . . . . ? B9 B8 B12 B7 -135.7(3) . . . . ? B3 B8 B12 B7 -95.8(3) . . . . ? C2 B8 B12 B10 63.1(3) . . . . ? B9 B8 B12 B10 -36.5(3) . . . . ? B3 B8 B12 B10 3.4(4) . . . . ? B7 B8 B12 B10 99.2(3) . . . . ? C2 B8 B12 B11 -1.9(4) . . . . ? B9 B8 B12 B11 -101.6(3) . . . . ? B3 B8 B12 B11 -61.7(4) . . . . ? B7 B8 B12 B11 34.2(3) . . . . ? C2 B8 B12 B9 99.7(3) . . . . ? B3 B8 B12 B9 39.9(3) . . . . ? B7 B8 B12 B9 135.7(3) . . . . ? B10 B9 B12 B7 -97.8(3) . . . . ? B8 B9 B12 B7 42.2(3) . . . . ? B4 B9 B12 B7 -58.9(4) . . . . ? B3 B9 B12 B7 3.7(4) . . . . ? B8 B9 B12 B10 140.0(3) . . . . ? B4 B9 B12 B10 38.9(3) . . . . ? B3 B9 B12 B10 101.4(3) . . . . ? B10 B9 B12 B11 -34.8(3) . . . . ? B8 B9 B12 B11 105.1(3) . . . . ? B4 B9 B12 B11 4.0(4) . . . . ? B3 B9 B12 B11 66.6(4) . . . . ? B10 B9 B12 B8 -140.0(3) . . . . ? B4 B9 B12 B8 -101.1(3) . . . . ? B3 B9 B12 B8 -38.5(3) . . . . ? B5 B6 C1 C2 -141.3(3) . . . . ? B7 B6 C1 C2 -39.5(3) . . . . ? B11 B6 C1 C2 -99.1(3) . . . . ? C2 B6 C1 B5 141.3(3) . . . . ? B7 B6 C1 B5 101.7(3) . . . . ? B11 B6 C1 B5 42.2(3) . . . . ? B5 B6 C1 B3 -109.2(3) . . . . ? C2 B6 C1 B3 32.1(3) . . . . ? B7 B6 C1 B3 -7.5(4) . . . . ? B11 B6 C1 B3 -67.0(4) . . . . ? B5 B6 C1 B4 -35.6(3) . . . . ? C2 B6 C1 B4 105.6(3) . . . . ? B7 B6 C1 B4 66.1(4) . . . . ? B11 B6 C1 B4 6.6(4) . . . . ? B5 B6 C1 S1 111.8(3) . . . . ? C2 B6 C1 S1 -106.9(3) . . . . ? B7 B6 C1 S1 -146.5(2) . . . . ? B11 B6 C1 S1 154.0(2) . . . . ? B6 B5 C1 C2 38.3(3) . . . . ? B4 B5 C1 C2 -105.3(3) . . . . ? B10 B5 C1 C2 -63.5(3) . . . . ? B11 B5 C1 C2 -4.0(4) . . . . ? B4 B5 C1 B6 -143.6(3) . . . . ? B10 B5 C1 B6 -101.8(3) . . . . ? B11 B5 C1 B6 -42.3(3) . . . . ? B6 B5 C1 B3 110.2(3) . . . . ? B4 B5 C1 B3 -33.4(3) . . . . ? B10 B5 C1 B3 8.4(4) . . . . ? B11 B5 C1 B3 67.9(4) . . . . ? B6 B5 C1 B4 143.6(3) . . . . ? B10 B5 C1 B4 41.8(3) . . . . ? B11 B5 C1 B4 101.3(3) . . . . ? B6 B5 C1 S1 -101.5(3) . . . . ? B4 B5 C1 S1 114.9(3) . . . . ? B10 B5 C1 S1 156.7(2) . . . . ? B11 B5 C1 S1 -143.8(2) . . . . ? B4 B3 C1 C2 138.0(3) . . . . ? B8 B3 C1 C2 38.8(2) . . . . ? B9 B3 C1 C2 97.4(3) . . . . ? C2 B3 C1 B6 -32.3(3) . . . . ? B4 B3 C1 B6 105.7(3) . . . . ? B8 B3 C1 B6 6.5(4) . . . . ? B9 B3 C1 B6 65.1(4) . . . . ? C2 B3 C1 B5 -105.1(3) . . . . ? B4 B3 C1 B5 32.9(3) . . . . ? B8 B3 C1 B5 -66.3(3) . . . . ? B9 B3 C1 B5 -7.8(4) . . . . ? C2 B3 C1 B4 -138.0(3) . . . . ? B8 B3 C1 B4 -99.2(3) . . . . ? B9 B3 C1 B4 -40.6(2) . . . . ? C2 B3 C1 S1 105.5(3) . . . . ? B4 B3 C1 S1 -116.5(3) . . . . ? B8 B3 C1 S1 144.3(2) . . . . ? B9 B3 C1 S1 -157.1(2) . . . . ? B5 B4 C1 C2 106.8(3) . . . . ? B9 B4 C1 C2 3.0(4) . . . . ? B10 B4 C1 C2 64.1(3) . . . . ? B3 B4 C1 C2 -40.8(3) . . . . ? B5 B4 C1 B6 35.5(3) . . . . ? B9 B4 C1 B6 -68.2(3) . . . . ? B10 B4 C1 B6 -7.1(4) . . . . ? B3 B4 C1 B6 -112.1(3) . . . . ? B9 B4 C1 B5 -103.8(3) . . . . ? B10 B4 C1 B5 -42.7(3) . . . . ? B3 B4 C1 B5 -147.6(3) . . . . ? B5 B4 C1 B3 147.6(3) . . . . ? B9 B4 C1 B3 43.9(3) . . . . ? B10 B4 C1 B3 105.0(3) . . . . ? B5 B4 C1 S1 -107.9(3) . . . . ? B9 B4 C1 S1 148.4(3) . . . . ? B10 B4 C1 S1 -150.5(3) . . . . ? B3 B4 C1 S1 104.5(3) . . . . ? B6 C1 C2 S2 -104.9(3) . . . . ? B5 C1 C2 S2 -142.6(3) . . . . ? B3 C1 C2 S2 106.3(3) . . . . ? B4 C1 C2 S2 147.6(2) . . . . ? S1 C1 C2 S2 -1.0(4) . . . . ? B5 C1 C2 B6 -37.7(3) . . . . ? B3 C1 C2 B6 -148.8(3) . . . . ? B4 C1 C2 B6 -107.5(3) . . . . ? S1 C1 C2 B6 103.9(3) . . . . ? B6 C1 C2 B3 148.8(3) . . . . ? B5 C1 C2 B3 111.1(3) . . . . ? B4 C1 C2 B3 41.3(3) . . . . ? S1 C1 C2 B3 -107.3(3) . . . . ? B6 C1 C2 B7 38.7(3) . . . . ? B5 C1 C2 B7 1.0(4) . . . . ? B3 C1 C2 B7 -110.1(3) . . . . ? B4 C1 C2 B7 -68.8(3) . . . . ? S1 C1 C2 B7 142.6(2) . . . . ? B6 C1 C2 B8 105.9(3) . . . . ? B5 C1 C2 B8 68.2(4) . . . . ? B3 C1 C2 B8 -42.9(3) . . . . ? B4 C1 C2 B8 -1.6(4) . . . . ? S1 C1 C2 B8 -150.2(2) . . . . ? B5 B6 C2 C1 34.3(3) . . . . ? B7 B6 C2 C1 135.7(3) . . . . ? B11 B6 C2 C1 99.4(3) . . . . ? C1 B6 C2 S2 110.4(3) . . . . ? B5 B6 C2 S2 144.7(3) . . . . ? B7 B6 C2 S2 -113.9(3) . . . . ? B11 B6 C2 S2 -150.2(2) . . . . ? C1 B6 C2 B3 -29.6(3) . . . . ? B5 B6 C2 B3 4.7(4) . . . . ? B7 B6 C2 B3 106.1(3) . . . . ? B11 B6 C2 B3 69.8(3) . . . . ? C1 B6 C2 B7 -135.7(3) . . . . ? B5 B6 C2 B7 -101.4(3) . . . . ? B11 B6 C2 B7 -36.3(2) . . . . ? C1 B6 C2 B8 -99.4(3) . . . . ? B5 B6 C2 B8 -65.2(3) . . . . ? B7 B6 C2 B8 36.2(3) . . . . ? B11 B6 C2 B8 0.0(4) . . . . ? B4 B3 C2 C1 -35.7(2) . . . . ? B8 B3 C2 C1 -134.2(3) . . . . ? B9 B3 C2 C1 -94.9(3) . . . . ? C1 B3 C2 S2 -111.1(3) . . . . ? B4 B3 C2 S2 -146.8(2) . . . . ? B8 B3 C2 S2 114.7(3) . . . . ? B9 B3 C2 S2 154.0(2) . . . . ? C1 B3 C2 B6 28.8(3) . . . . ? B4 B3 C2 B6 -6.9(4) . . . . ? B8 B3 C2 B6 -105.5(3) . . . . ? B9 B3 C2 B6 -66.2(3) . . . . ? C1 B3 C2 B7 94.6(3) . . . . ? B4 B3 C2 B7 58.9(3) . . . . ? B8 B3 C2 B7 -39.7(3) . . . . ? B9 B3 C2 B7 -0.4(3) . . . . ? C1 B3 C2 B8 134.2(3) . . . . ? B4 B3 C2 B8 98.5(3) . . . . ? B9 B3 C2 B8 39.3(2) . . . . ? B11 B7 C2 C1 2.8(4) . . . . ? B6 B7 C2 C1 -38.3(3) . . . . ? B12 B7 C2 C1 67.5(3) . . . . ? B8 B7 C2 C1 104.5(3) . . . . ? B11 B7 C2 S2 145.1(3) . . . . ? B6 B7 C2 S2 104.0(3) . . . . ? B12 B7 C2 S2 -150.2(3) . . . . ? B8 B7 C2 S2 -113.2(3) . . . . ? B11 B7 C2 B6 41.1(3) . . . . ? B12 B7 C2 B6 105.8(3) . . . . ? B8 B7 C2 B6 142.8(3) . . . . ? B11 B7 C2 B3 -62.1(4) . . . . ? B6 B7 C2 B3 -103.2(3) . . . . ? B12 B7 C2 B3 2.6(4) . . . . ? B8 B7 C2 B3 39.5(3) . . . . ? B11 B7 C2 B8 -101.7(3) . . . . ? B6 B7 C2 B8 -142.8(3) . . . . ? B12 B7 C2 B8 -36.9(3) . . . . ? B12 B8 C2 C1 -62.3(3) . . . . ? B9 B8 C2 C1 -0.6(4) . . . . ? B3 B8 C2 C1 41.8(3) . . . . ? B7 B8 C2 C1 -98.0(3) . . . . ? B12 B8 C2 S2 149.4(3) . . . . ? B9 B8 C2 S2 -148.9(3) . . . . ? B3 B8 C2 S2 -106.6(3) . . . . ? B7 B8 C2 S2 113.7(3) . . . . ? B12 B8 C2 B6 1.2(4) . . . . ? B9 B8 C2 B6 62.8(3) . . . . ? B3 B8 C2 B6 105.2(3) . . . . ? B7 B8 C2 B6 -34.6(3) . . . . ? B12 B8 C2 B3 -104.0(3) . . . . ? B9 B8 C2 B3 -42.4(3) . . . . ? B7 B8 C2 B3 -139.8(3) . . . . ? B12 B8 C2 B7 35.7(2) . . . . ? B9 B8 C2 B7 97.4(3) . . . . ? B3 B8 C2 B7 139.8(3) . . . . ? O1 C3 C4 C5 56.8(5) . . . . ? N1 C3 C4 C5 -124.1(3) . . . . ? O1 C3 C4 Co1 -117.5(3) . . . . ? N1 C3 C4 Co1 61.6(4) . . . . ? C3 C4 C5 C6 178.0(4) . . . . ? Co1 C4 C5 C6 -7.9(6) . . . . ? C4 C5 C6 C7 -11.1(7) . . . . ? C5 C6 C7 C8 -179.3(4) . . . . ? C5 C6 C7 S1 1.2(6) . . . . ? C6 C7 C8 O2 170.5(4) . . . . ? S1 C7 C8 O2 -9.9(4) . . . . ? C6 C7 C8 N2 -17.2(5) . . . . ? S1 C7 C8 N2 162.4(3) . . . . ? C17 C9 C10 C11 0.7(5) . . . . ? N1 C9 C10 C11 178.8(3) . . . . ? C9 C10 C11 C12 -0.7(6) . . . . ? C10 C11 C12 C18 1.3(6) . . . . ? C18 C13 C14 C15 -0.2(5) . . . . ? C13 C14 C15 C16 0.4(6) . . . . ? C14 C15 C16 C17 -1.6(6) . . . . ? N1 C9 C17 C18 -179.2(3) . . . . ? C10 C9 C17 C18 -1.2(5) . . . . ? N1 C9 C17 C16 1.7(5) . . . . ? C10 C9 C17 C16 179.8(3) . . . . ? C15 C16 C17 C9 -178.5(4) . . . . ? C15 C16 C17 C18 2.5(5) . . . . ? C14 C13 C18 C17 1.2(5) . . . . ? C14 C13 C18 C12 178.1(3) . . . . ? C9 C17 C18 C13 178.7(3) . . . . ? C16 C17 C18 C13 -2.3(5) . . . . ? C9 C17 C18 C12 1.8(5) . . . . ? C16 C17 C18 C12 -179.1(3) . . . . ? C11 C12 C18 C13 -178.7(3) . . . . ? C11 C12 C18 C17 -1.8(5) . . . . ? C27 C19 C20 C21 1.3(5) . . . . ? N2 C19 C20 C21 176.4(3) . . . . ? C19 C20 C21 C22 -0.7(5) . . . . ? C20 C21 C22 C28 0.7(6) . . . . ? C28 C23 C24 C25 1.1(6) . . . . ? C23 C24 C25 C26 -0.1(5) . . . . ? C24 C25 C26 C27 -1.9(5) . . . . ? C20 C19 C27 C28 -2.0(5) . . . . ? N2 C19 C27 C28 -176.7(3) . . . . ? C20 C19 C27 C26 178.4(3) . . . . ? N2 C19 C27 C26 3.6(6) . . . . ? C25 C26 C27 C19 -177.7(4) . . . . ? C25 C26 C27 C28 2.6(6) . . . . ? C21 C22 C28 C23 -178.2(4) . . . . ? C21 C22 C28 C27 -1.3(6) . . . . ? C24 C23 C28 C22 176.6(4) . . . . ? C24 C23 C28 C27 -0.3(6) . . . . ? C19 C27 C28 C22 2.0(6) . . . . ? C26 C27 C28 C22 -178.4(3) . . . . ? C19 C27 C28 C23 178.9(4) . . . . ? C26 C27 C28 C23 -1.4(5) . . . . ? C34 C29 C30 C31 -178.0(3) . . . . ? C33 C29 C30 C31 -1.2(4) . . . . ? Co1 C29 C30 C31 -60.5(2) . . . . ? C34 C29 C30 C35 10.1(6) . . . . ? C33 C29 C30 C35 -173.1(3) . . . . ? Co1 C29 C30 C35 127.6(4) . . . . ? C34 C29 C30 Co1 -117.5(3) . . . . ? C33 C29 C30 Co1 59.2(2) . . . . ? C29 C30 C31 C32 2.1(4) . . . . ? C35 C30 C31 C32 174.3(3) . . . . ? Co1 C30 C31 C32 -62.6(2) . . . . ? C29 C30 C31 C36 -168.9(3) . . . . ? C35 C30 C31 C36 3.3(5) . . . . ? Co1 C30 C31 C36 126.4(4) . . . . ? C29 C30 C31 Co1 64.7(3) . . . . ? C35 C30 C31 Co1 -123.1(3) . . . . ? C36 C31 C32 C33 168.7(4) . . . . ? C30 C31 C32 C33 -2.0(4) . . . . ? Co1 C31 C32 C33 -62.4(3) . . . . ? C36 C31 C32 C37 -4.4(7) . . . . ? C30 C31 C32 C37 -175.1(4) . . . . ? Co1 C31 C32 C37 124.5(4) . . . . ? C36 C31 C32 Co1 -128.9(4) . . . . ? C30 C31 C32 Co1 60.4(2) . . . . ? C31 C32 C33 C38 -175.8(4) . . . . ? C37 C32 C33 C38 -1.9(6) . . . . ? Co1 C32 C33 C38 123.9(4) . . . . ? C31 C32 C33 C29 1.4(4) . . . . ? C37 C32 C33 C29 175.3(3) . . . . ? Co1 C32 C33 C29 -59.0(3) . . . . ? C31 C32 C33 Co1 60.4(3) . . . . ? C37 C32 C33 Co1 -125.7(3) . . . . ? C30 C29 C33 C32 0.0(4) . . . . ? C34 C29 C33 C32 176.1(4) . . . . ? Co1 C29 C33 C32 56.6(3) . . . . ? C30 C29 C33 C38 177.5(3) . . . . ? C34 C29 C33 C38 -6.4(6) . . . . ? Co1 C29 C33 C38 -125.9(3) . . . . ? C30 C29 C33 Co1 -56.6(2) . . . . ? C34 C29 C33 Co1 119.5(4) . . . . ? Cl1 C39 Cl2 C39 -142(100) . . . 2_756 ? C5 C4 Co1 C30 -66.5(3) . . . . ? C3 C4 Co1 C30 107.2(3) . . . . ? C5 C4 Co1 C31 -97.4(3) . . . . ? C3 C4 Co1 C31 76.3(3) . . . . ? C5 C4 Co1 C32 -134.6(3) . . . . ? C3 C4 Co1 C32 39.1(3) . . . . ? C5 C4 Co1 C33 -149.3(3) . . . . ? C3 C4 Co1 C33 24.4(4) . . . . ? C5 C4 Co1 C29 -83.2(5) . . . . ? C3 C4 Co1 C29 90.5(4) . . . . ? C5 C4 Co1 S1 24.3(3) . . . . ? C3 C4 Co1 S1 -162.0(3) . . . . ? C5 C4 Co1 S2 117.6(3) . . . . ? C3 C4 Co1 S2 -68.7(3) . . . . ? C29 C30 Co1 C4 -169.3(2) . . . . ? C31 C30 Co1 C4 -49.1(2) . . . . ? C35 C30 Co1 C4 66.3(4) . . . . ? C29 C30 Co1 C31 -120.3(3) . . . . ? C35 C30 Co1 C31 115.3(4) . . . . ? C29 C30 Co1 C32 -82.2(2) . . . . ? C31 C30 Co1 C32 38.09(19) . . . . ? C35 C30 Co1 C32 153.4(4) . . . . ? C29 C30 Co1 C33 -39.1(2) . . . . ? C31 C30 Co1 C33 81.2(2) . . . . ? C35 C30 Co1 C33 -163.5(4) . . . . ? C31 C30 Co1 C29 120.3(3) . . . . ? C35 C30 Co1 C29 -124.4(4) . . . . ? C29 C30 Co1 S1 95.7(2) . . . . ? C31 C30 Co1 S1 -144.01(18) . . . . ? C35 C30 Co1 S1 -28.7(3) . . . . ? C29 C30 Co1 S2 3.4(3) . . . . ? C31 C30 Co1 S2 123.63(19) . . . . ? C35 C30 Co1 S2 -121.0(3) . . . . ? C32 C31 Co1 C4 -106.6(2) . . . . ? C36 C31 Co1 C4 18.6(4) . . . . ? C30 C31 Co1 C4 138.7(2) . . . . ? C32 C31 Co1 C30 114.7(3) . . . . ? C36 C31 Co1 C30 -120.1(4) . . . . ? C36 C31 Co1 C32 125.3(5) . . . . ? C30 C31 Co1 C32 -114.7(3) . . . . ? C32 C31 Co1 C33 36.6(2) . . . . ? C36 C31 Co1 C33 161.8(4) . . . . ? C30 C31 Co1 C33 -78.1(2) . . . . ? C32 C31 Co1 C29 79.4(2) . . . . ? C36 C31 Co1 C29 -155.3(4) . . . . ? C30 C31 Co1 C29 -35.27(19) . . . . ? C32 C31 Co1 S1 158.34(18) . . . . ? C36 C31 Co1 S1 -76.4(4) . . . . ? C30 C31 Co1 S1 43.7(2) . . . . ? C32 C31 Co1 S2 -11.4(3) . . . . ? C36 C31 Co1 S2 113.8(3) . . . . ? C30 C31 Co1 S2 -126.1(2) . . . . ? C31 C32 Co1 C4 75.8(2) . . . . ? C33 C32 Co1 C4 -163.8(2) . . . . ? C37 C32 Co1 C4 -49.6(3) . . . . ? C31 C32 Co1 C30 -42.3(2) . . . . ? C33 C32 Co1 C30 78.2(2) . . . . ? C37 C32 Co1 C30 -167.7(4) . . . . ? C33 C32 Co1 C31 120.5(3) . . . . ? C37 C32 Co1 C31 -125.4(4) . . . . ? C31 C32 Co1 C33 -120.5(3) . . . . ? C37 C32 Co1 C33 114.1(4) . . . . ? C31 C32 Co1 C29 -84.4(2) . . . . ? C33 C32 Co1 C29 36.1(2) . . . . ? C37 C32 Co1 C29 150.2(4) . . . . ? C31 C32 Co1 S1 -47.2(3) . . . . ? C33 C32 Co1 S1 73.3(3) . . . . ? C37 C32 Co1 S1 -172.6(2) . . . . ? C31 C32 Co1 S2 173.19(19) . . . . ? C33 C32 Co1 S2 -66.3(2) . . . . ? C37 C32 Co1 S2 47.8(3) . . . . ? C32 C33 Co1 C4 23.4(3) . . . . ? C38 C33 Co1 C4 -101.7(4) . . . . ? C29 C33 Co1 C4 144.9(2) . . . . ? C32 C33 Co1 C30 -83.3(2) . . . . ? C38 C33 Co1 C30 151.5(4) . . . . ? C29 C33 Co1 C30 38.2(2) . . . . ? C32 C33 Co1 C31 -36.0(2) . . . . ? C38 C33 Co1 C31 -161.1(4) . . . . ? C29 C33 Co1 C31 85.5(2) . . . . ? C38 C33 Co1 C32 -125.1(4) . . . . ? C29 C33 Co1 C32 121.5(3) . . . . ? C32 C33 Co1 C29 -121.5(3) . . . . ? C38 C33 Co1 C29 113.4(4) . . . . ? C32 C33 Co1 S1 -148.39(18) . . . . ? C38 C33 Co1 S1 86.5(3) . . . . ? C29 C33 Co1 S1 -26.9(2) . . . . ? C32 C33 Co1 S2 118.7(2) . . . . ? C38 C33 Co1 S2 -6.4(3) . . . . ? C29 C33 Co1 S2 -119.8(2) . . . . ? C30 C29 Co1 C4 23.8(4) . . . . ? C34 C29 Co1 C4 136.7(4) . . . . ? C33 C29 Co1 C4 -92.6(4) . . . . ? C34 C29 Co1 C30 112.9(4) . . . . ? C33 C29 Co1 C30 -116.4(3) . . . . ? C30 C29 Co1 C31 39.0(2) . . . . ? C34 C29 Co1 C31 151.9(4) . . . . ? C33 C29 Co1 C31 -77.4(2) . . . . ? C30 C29 Co1 C32 80.6(2) . . . . ? C34 C29 Co1 C32 -166.4(4) . . . . ? C33 C29 Co1 C32 -35.8(2) . . . . ? C30 C29 Co1 C33 116.4(3) . . . . ? C34 C29 Co1 C33 -130.7(4) . . . . ? C30 C29 Co1 S1 -84.3(2) . . . . ? C34 C29 Co1 S1 28.6(3) . . . . ? C33 C29 Co1 S1 159.26(19) . . . . ? C30 C29 Co1 S2 -178.03(19) . . . . ? C34 C29 Co1 S2 -65.1(3) . . . . ? C33 C29 Co1 S2 65.6(2) . . . . ? O1 C3 N1 C9 -6.6(6) . . . . ? C4 C3 N1 C9 174.3(3) . . . . ? C17 C9 N1 C3 -156.3(4) . . . . ? C10 C9 N1 C3 25.6(6) . . . . ? O2 C8 N2 C19 -7.6(5) . . . . ? C7 C8 N2 C19 -179.4(3) . . . . ? C20 C19 N2 C8 57.6(5) . . . . ? C27 C19 N2 C8 -127.5(4) . . . . ? C6 C7 S1 C1 -95.9(3) . . . . ? C8 C7 S1 C1 84.5(3) . . . . ? C6 C7 S1 Co1 20.4(3) . . . . ? C8 C7 S1 Co1 -159.2(2) . . . . ? C2 C1 S1 C7 125.3(2) . . . . ? B6 C1 S1 C7 -164.4(2) . . . . ? B5 C1 S1 C7 -94.6(3) . . . . ? B3 C1 S1 C7 54.8(3) . . . . ? B4 C1 S1 C7 -20.0(3) . . . . ? C2 C1 S1 Co1 6.2(3) . . . . ? B6 C1 S1 Co1 76.5(2) . . . . ? B5 C1 S1 Co1 146.3(2) . . . . ? B3 C1 S1 Co1 -64.3(2) . . . . ? B4 C1 S1 Co1 -139.1(2) . . . . ? C4 Co1 S1 C7 -27.52(16) . . . . ? C30 Co1 S1 C7 91.60(15) . . . . ? C31 Co1 S1 C7 63.61(17) . . . . ? C32 Co1 S1 C7 96.1(3) . . . . ? C33 Co1 S1 C7 146.74(17) . . . . ? C29 Co1 S1 C7 130.00(16) . . . . ? S2 Co1 S1 C7 -122.26(12) . . . . ? C4 Co1 S1 C1 87.43(15) . . . . ? C30 Co1 S1 C1 -153.45(16) . . . . ? C31 Co1 S1 C1 178.56(16) . . . . ? C32 Co1 S1 C1 -148.9(3) . . . . ? C33 Co1 S1 C1 -98.31(17) . . . . ? C29 Co1 S1 C1 -115.05(16) . . . . ? S2 Co1 S1 C1 -7.31(12) . . . . ? C1 C2 S2 Co1 -4.6(3) . . . . ? B6 C2 S2 Co1 -72.2(3) . . . . ? B3 C2 S2 Co1 66.1(3) . . . . ? B7 C2 S2 Co1 -141.7(2) . . . . ? B8 C2 S2 Co1 140.5(2) . . . . ? C4 Co1 S2 C2 -88.74(16) . . . . ? C30 Co1 S2 C2 97.6(2) . . . . ? C31 Co1 S2 C2 178.0(2) . . . . ? C32 Co1 S2 C2 170.61(16) . . . . ? C33 Co1 S2 C2 135.26(16) . . . . ? C29 Co1 S2 C2 99.84(16) . . . . ? S1 Co1 S2 C2 6.73(13) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.476 _refine_diff_density_min -0.833 _refine_diff_density_rms 0.063 #====>END #========================================================== data_COMPLEX-4 _database_code_depnum_ccdc_archive 'CCDC 785075' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H33 B10 Co O4 S2,C H2 Cl2' _chemical_formula_sum 'C27 H35 B10 Cl2 Co O4 S2' _chemical_formula_weight 725.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 2(1)/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.6371(18) _cell_length_b 24.112(4) _cell_length_c 13.670(2) _cell_angle_alpha 90.00 _cell_angle_beta 98.048(3) _cell_angle_gamma 90.00 _cell_volume 3471.7(10) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3555 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 22.19 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.388 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 0.802 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8067 _exptl_absorpt_correction_T_max 0.8434 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18862 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0891 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 26.00 _reflns_number_total 6817 _reflns_number_gt 4350 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+1.5311P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6817 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0952 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1401 _refine_ls_wR_factor_gt 0.1320 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.1535(5) 0.3954(2) 0.7995(4) 0.0430(12) Uani 1 1 d . . . H3 H 0.2310 0.3786 0.8530 0.052 Uiso 1 1 calc R . . B4 B 0.1314(5) 0.4688(2) 0.7803(4) 0.0482(13) Uani 1 1 d . . . H4 H 0.1946 0.4994 0.8217 0.058 Uiso 1 1 calc R . . B5 B 0.0679(5) 0.4803(2) 0.6538(4) 0.0493(13) Uani 1 1 d . . . H5 H 0.0905 0.5182 0.6150 0.059 Uiso 1 1 calc R . . B6 B 0.0521(5) 0.4144(2) 0.5940(4) 0.0450(12) Uani 1 1 d . . . H6 H 0.0654 0.4094 0.5162 0.054 Uiso 1 1 calc R . . B7 B -0.0583(5) 0.3749(2) 0.6503(4) 0.0463(12) Uani 1 1 d . . . H7 H -0.1199 0.3441 0.6081 0.056 Uiso 1 1 calc R . . B8 B 0.0041(5) 0.3629(2) 0.7754(4) 0.0462(12) Uani 1 1 d . . . H8 H -0.0163 0.3246 0.8141 0.055 Uiso 1 1 calc R . . B9 B 0.0199(5) 0.4287(2) 0.8354(4) 0.0419(11) Uani 1 1 d . . . H9 H 0.0096 0.4336 0.9139 0.050 Uiso 1 1 calc R . . B10 B -0.0348(5) 0.4796(2) 0.7454(4) 0.0446(12) Uani 1 1 d . . . H10 H -0.0821 0.5176 0.7658 0.054 Uiso 1 1 calc R . . B11 B -0.0819(5) 0.4471(2) 0.6293(4) 0.0440(12) Uani 1 1 d . . . H11 H -0.1578 0.4635 0.5739 0.053 Uiso 1 1 calc R . . B12 B -0.1122(5) 0.4159(2) 0.7436(4) 0.0473(13) Uani 1 1 d . . . H12 H -0.2090 0.4123 0.7626 0.057 Uiso 1 1 calc R . . C1 C 0.1709(4) 0.42704(17) 0.6892(3) 0.0403(10) Uani 1 1 d . . . C2 C 0.0998(4) 0.36501(18) 0.6859(3) 0.0451(11) Uani 1 1 d . . . C3 C 0.4674(4) 0.25269(16) 0.7349(3) 0.0396(10) Uani 1 1 d . . . C4 C 0.4496(4) 0.31357(17) 0.7195(3) 0.0405(10) Uani 1 1 d . . . C5 C 0.4987(4) 0.34519(17) 0.7994(3) 0.0405(10) Uani 1 1 d . . . H5A H 0.5361 0.3256 0.8545 0.049 Uiso 1 1 calc R . . C6 C 0.4998(4) 0.40423(17) 0.8090(4) 0.0442(11) Uani 1 1 d . . . H6A H 0.5545 0.4179 0.8626 0.053 Uiso 1 1 calc R . . C7 C 0.4339(4) 0.44342(16) 0.7524(3) 0.0392(10) Uani 1 1 d . . . C8 C 0.4536(4) 0.50429(17) 0.7620(3) 0.0425(10) Uani 1 1 d . . . C9 C 0.5940(4) 0.23170(17) 0.7765(3) 0.0411(10) Uani 1 1 d . . . C10 C 0.7071(4) 0.25663(18) 0.7981(3) 0.0400(10) Uani 1 1 d . . . H10A H 0.7235 0.2944 0.7952 0.048 Uiso 1 1 calc R . . C11 C 0.7966(5) 0.21424(18) 0.8258(3) 0.0487(12) Uani 1 1 d . . . H11A H 0.8837 0.2186 0.8433 0.058 Uiso 1 1 calc R . . C12 C 0.7328(4) 0.16737(18) 0.8222(3) 0.0446(11) Uani 1 1 d . . . H12A H 0.7689 0.1328 0.8382 0.053 Uiso 1 1 calc R . . C13 C 0.5541(4) 0.52798(17) 0.8335(3) 0.0413(10) Uani 1 1 d . . . C14 C 0.5914(4) 0.57995(17) 0.8484(3) 0.0433(10) Uani 1 1 d . . . H14A H 0.5527 0.6107 0.8161 0.052 Uiso 1 1 calc R . . C15 C 0.6974(4) 0.58119(18) 0.9195(3) 0.0447(11) Uani 1 1 d . . . H15A H 0.7377 0.6126 0.9483 0.054 Uiso 1 1 calc R . . C16 C 0.7284(4) 0.53174(18) 0.9377(3) 0.0454(11) Uani 1 1 d . . . H16A H 0.8013 0.5208 0.9788 0.055 Uiso 1 1 calc R . . C17 C 0.4769(4) 0.36319(18) 0.4987(3) 0.0427(10) Uani 1 1 d . . . C18 C 0.3500(4) 0.37341(17) 0.4487(3) 0.0393(9) Uani 1 1 d . . . C19 C 0.2858(4) 0.32376(18) 0.4427(3) 0.0451(11) Uani 1 1 d . . . C20 C 0.3668(4) 0.28129(18) 0.4869(3) 0.0460(11) Uani 1 1 d . . . C21 C 0.4880(4) 0.30527(17) 0.5159(3) 0.0415(10) Uani 1 1 d . . . C22 C 0.5831(4) 0.40501(17) 0.5189(3) 0.0410(10) Uani 1 1 d . . . H22A H 0.6242 0.4091 0.4611 0.061 Uiso 1 1 calc R . . H22B H 0.6436 0.3924 0.5730 0.061 Uiso 1 1 calc R . . H22C H 0.5489 0.4401 0.5353 0.061 Uiso 1 1 calc R . . C23 C 0.3055(4) 0.42813(17) 0.4067(3) 0.0436(10) Uani 1 1 d . . . H23A H 0.3193 0.4302 0.3389 0.065 Uiso 1 1 calc R . . H23B H 0.3519 0.4573 0.4437 0.065 Uiso 1 1 calc R . . H23C H 0.2165 0.4322 0.4106 0.065 Uiso 1 1 calc R . . C24 C 0.1513(4) 0.31380(19) 0.3934(3) 0.0462(11) Uani 1 1 d . . . H24A H 0.1516 0.3064 0.3245 0.069 Uiso 1 1 calc R . . H24B H 0.1007 0.3461 0.4009 0.069 Uiso 1 1 calc R . . H24C H 0.1162 0.2826 0.4237 0.069 Uiso 1 1 calc R . . C25 C 0.3334(4) 0.22121(18) 0.4858(3) 0.0437(10) Uani 1 1 d . . . H25A H 0.3468 0.2052 0.4238 0.066 Uiso 1 1 calc R . . H25B H 0.2458 0.2171 0.4944 0.066 Uiso 1 1 calc R . . H25C H 0.3860 0.2026 0.5386 0.066 Uiso 1 1 calc R . . C26 C 0.6105(4) 0.27567(18) 0.5489(3) 0.0432(10) Uani 1 1 d . . . H26A H 0.6495 0.2655 0.4922 0.065 Uiso 1 1 calc R . . H26B H 0.5941 0.2429 0.5848 0.065 Uiso 1 1 calc R . . H26C H 0.6665 0.2996 0.5908 0.065 Uiso 1 1 calc R . . C27 C 0.9300(5) 0.12181(18) 0.6244(3) 0.0489(11) Uani 1 1 d . . . H27A H 0.9310 0.1191 0.6953 0.059 Uiso 1 1 calc R . . H27B H 0.9841 0.0936 0.6016 0.059 Uiso 1 1 calc R . . Cl1 Cl 0.96294(11) 0.18860(4) 0.58520(8) 0.0442(3) Uani 1 1 d . . . Cl2 Cl 0.77583(12) 0.12232(5) 0.55827(9) 0.0528(3) Uani 1 1 d . . . Co1 Co 0.35531(5) 0.33952(2) 0.59735(4) 0.03670(16) Uani 1 1 d . . . O1 O 0.3824(3) 0.21890(11) 0.7126(2) 0.0428(7) Uani 1 1 d . . . O2 O 0.6061(3) 0.17622(12) 0.7917(2) 0.0445(7) Uani 1 1 d . . . O3 O 0.3862(3) 0.53563(11) 0.7092(2) 0.0392(7) Uani 1 1 d . . . O4 O 0.6418(3) 0.49608(12) 0.8896(2) 0.0474(8) Uani 1 1 d . . . S1 S 0.32586(11) 0.42462(4) 0.64686(8) 0.0384(3) Uani 1 1 d . . . S2 S 0.18195(10) 0.30530(4) 0.65448(8) 0.0386(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.035(3) 0.047(3) 0.049(3) -0.001(2) 0.015(2) -0.002(2) B4 0.039(3) 0.052(3) 0.054(3) -0.006(3) 0.006(2) 0.015(2) B5 0.051(3) 0.043(3) 0.053(3) 0.007(2) 0.007(3) 0.018(2) B6 0.040(3) 0.046(3) 0.049(3) 0.000(2) 0.007(2) 0.003(2) B7 0.050(3) 0.047(3) 0.042(3) 0.009(2) 0.009(2) 0.005(2) B8 0.050(3) 0.045(3) 0.046(3) 0.013(2) 0.016(2) 0.005(2) B9 0.045(3) 0.041(3) 0.041(3) 0.002(2) 0.012(2) 0.011(2) B10 0.042(3) 0.046(3) 0.048(3) 0.001(2) 0.013(2) 0.015(2) B11 0.043(3) 0.041(3) 0.049(3) 0.004(2) 0.007(2) 0.014(2) B12 0.049(3) 0.046(3) 0.050(3) 0.008(2) 0.019(2) 0.016(2) C1 0.042(2) 0.035(2) 0.044(3) -0.0022(18) 0.0078(19) 0.0031(18) C2 0.047(3) 0.035(2) 0.054(3) 0.0029(19) 0.009(2) -0.0027(19) C3 0.041(2) 0.033(2) 0.045(2) -0.0003(18) 0.0056(19) -0.0002(18) C4 0.043(2) 0.032(2) 0.047(3) -0.0038(18) 0.0079(19) -0.0005(18) C5 0.037(2) 0.037(2) 0.046(2) 0.0051(19) -0.0009(18) 0.0009(18) C6 0.042(3) 0.036(2) 0.052(3) 0.0029(19) -0.001(2) -0.0029(19) C7 0.045(3) 0.032(2) 0.042(2) -0.0033(18) 0.0091(19) -0.0061(18) C8 0.046(3) 0.032(2) 0.051(3) 0.0062(19) 0.009(2) 0.0038(19) C9 0.039(2) 0.043(2) 0.042(2) 0.0015(19) 0.0071(18) 0.007(2) C10 0.044(3) 0.040(2) 0.035(2) 0.0068(18) 0.0044(18) -0.0035(19) C11 0.044(3) 0.045(2) 0.052(3) -0.015(2) -0.015(2) 0.014(2) C12 0.049(3) 0.046(2) 0.042(3) 0.016(2) 0.018(2) 0.018(2) C13 0.040(2) 0.037(2) 0.048(3) -0.0044(19) 0.0080(19) -0.0024(18) C14 0.048(3) 0.036(2) 0.046(3) -0.0074(19) 0.007(2) -0.0073(19) C15 0.046(3) 0.041(2) 0.048(3) -0.004(2) 0.011(2) -0.012(2) C16 0.042(3) 0.045(2) 0.048(3) 0.008(2) -0.001(2) -0.004(2) C17 0.047(3) 0.045(2) 0.039(2) -0.0035(19) 0.0180(19) -0.002(2) C18 0.040(2) 0.042(2) 0.037(2) -0.0003(18) 0.0097(18) 0.0060(19) C19 0.047(3) 0.045(2) 0.042(3) -0.0176(19) 0.000(2) -0.003(2) C20 0.040(3) 0.046(2) 0.053(3) -0.006(2) 0.014(2) -0.005(2) C21 0.041(2) 0.038(2) 0.047(3) -0.0033(19) 0.0117(19) 0.0027(19) C22 0.042(2) 0.043(2) 0.039(2) -0.0031(19) 0.0117(19) -0.0111(19) C23 0.046(3) 0.043(2) 0.045(3) 0.013(2) 0.016(2) 0.013(2) C24 0.053(3) 0.043(2) 0.038(2) 0.0099(19) -0.011(2) -0.016(2) C25 0.040(2) 0.048(2) 0.046(3) -0.014(2) 0.0148(19) -0.012(2) C26 0.042(3) 0.048(2) 0.043(2) 0.015(2) 0.0159(19) 0.012(2) C27 0.057(3) 0.047(2) 0.048(3) 0.001(2) 0.022(2) 0.018(2) Cl1 0.0468(6) 0.0453(6) 0.0446(6) -0.0109(5) 0.0203(5) -0.0141(5) Cl2 0.0546(7) 0.0461(6) 0.0526(7) -0.0165(5) -0.0105(5) 0.0139(5) Co1 0.0401(3) 0.0301(3) 0.0402(3) -0.0017(2) 0.0064(2) -0.0016(2) O1 0.0422(17) 0.0311(14) 0.0517(18) -0.0029(13) -0.0054(13) -0.0063(13) O2 0.0478(18) 0.0439(17) 0.0443(18) 0.0024(13) 0.0153(14) 0.0068(14) O3 0.0423(17) 0.0299(13) 0.0402(16) 0.0070(12) -0.0121(13) -0.0086(12) O4 0.0504(19) 0.0378(16) 0.0498(19) 0.0007(14) -0.0077(14) -0.0001(14) S1 0.0469(6) 0.0299(5) 0.0386(6) 0.0032(4) 0.0065(5) -0.0016(4) S2 0.0395(6) 0.0328(5) 0.0434(6) -0.0014(4) 0.0053(4) -0.0014(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 B3 C1 1.724(7) . ? B3 C2 1.740(7) . ? B3 B9 1.760(7) . ? B3 B8 1.761(7) . ? B3 B4 1.799(7) . ? B3 H3 1.1000 . ? B4 C1 1.699(7) . ? B4 B9 1.778(8) . ? B4 B10 1.785(7) . ? B4 B5 1.788(8) . ? B4 H4 1.1000 . ? B5 C1 1.713(6) . ? B5 B11 1.773(8) . ? B5 B10 1.773(8) . ? B5 B6 1.783(7) . ? B5 H5 1.1000 . ? B6 C1 1.709(7) . ? B6 C2 1.754(7) . ? B6 B11 1.754(7) . ? B6 B7 1.770(8) . ? B6 H6 1.1000 . ? B7 C2 1.700(7) . ? B7 B8 1.770(7) . ? B7 B12 1.770(8) . ? B7 B11 1.777(7) . ? B7 H7 1.1000 . ? B8 C2 1.698(7) . ? B8 B9 1.782(7) . ? B8 B12 1.789(7) . ? B8 H8 1.1000 . ? B9 B12 1.776(8) . ? B9 B10 1.777(7) . ? B9 H9 1.1000 . ? B10 B12 1.741(8) . ? B10 B11 1.777(8) . ? B10 H10 1.1000 . ? B11 B12 1.804(8) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? C1 C2 1.674(6) . ? C1 S1 1.822(5) . ? C2 S2 1.768(5) . ? C3 O1 1.223(5) . ? C3 C9 1.476(6) . ? C3 C4 1.491(6) . ? C4 C5 1.375(6) . ? C4 Co1 1.928(4) . ? C5 C6 1.430(6) . ? C5 H5A 0.9300 . ? C6 C7 1.354(6) . ? C6 H6A 0.9300 . ? C7 C8 1.486(6) . ? C7 S1 1.773(4) . ? C8 O3 1.208(5) . ? C8 C13 1.460(6) . ? C9 C10 1.341(6) . ? C9 O2 1.357(5) . ? C10 C11 1.411(6) . ? C10 H10A 0.9300 . ? C11 C12 1.315(6) . ? C11 H11A 0.9300 . ? C12 O2 1.371(5) . ? C12 H12A 0.9300 . ? C13 C14 1.322(6) . ? C13 O4 1.360(5) . ? C14 C15 1.382(6) . ? C14 H14A 0.9300 . ? C15 C16 1.253(6) . ? C15 H15A 0.9300 . ? C16 O4 1.360(5) . ? C16 H16A 0.9300 . ? C17 C21 1.418(6) . ? C17 C18 1.447(6) . ? C17 C22 1.510(6) . ? C17 Co1 2.075(4) . ? C18 C19 1.375(6) . ? C18 C23 1.489(6) . ? C18 Co1 2.184(4) . ? C19 C20 1.418(6) . ? C19 C24 1.513(6) . ? C19 Co1 2.174(4) . ? C20 C21 1.418(6) . ? C20 C25 1.491(6) . ? C20 Co1 2.078(4) . ? C21 C26 1.499(6) . ? C21 Co1 2.087(4) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 Cl1 1.748(5) . ? C27 Cl2 1.758(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? Co1 S1 2.1968(12) . ? Co1 S2 2.2572(13) . ? 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 C1 B3 C2 57.8(3) . . ? C1 B3 B9 103.4(3) . . ? C2 B3 B9 105.3(4) . . ? C1 B3 B8 103.8(4) . . ? C2 B3 B8 58.0(3) . . ? B9 B3 B8 60.8(3) . . ? C1 B3 B4 57.6(3) . . ? C2 B3 B4 105.3(4) . . ? B9 B3 B4 59.9(3) . . ? B8 B3 B4 108.4(4) . . ? C1 B3 H3 125.6 . . ? C2 B3 H3 124.0 . . ? B9 B3 H3 122.9 . . ? B8 B3 H3 122.2 . . ? B4 B3 H3 122.0 . . ? C1 B4 B9 103.7(4) . . ? C1 B4 B10 103.2(4) . . ? B9 B4 B10 59.8(3) . . ? C1 B4 B5 58.8(3) . . ? B9 B4 B5 108.1(4) . . ? B10 B4 B5 59.5(3) . . ? C1 B4 B3 59.0(3) . . ? B9 B4 B3 58.9(3) . . ? B10 B4 B3 106.6(4) . . ? B5 B4 B3 108.6(4) . . ? C1 B4 H4 125.3 . . ? B9 B4 H4 122.9 . . ? B10 B4 H4 123.5 . . ? B5 B4 H4 121.0 . . ? B3 B4 H4 121.7 . . ? C1 B5 B11 103.8(4) . . ? C1 B5 B10 103.0(4) . . ? B11 B5 B10 60.2(3) . . ? C1 B5 B6 58.5(3) . . ? B11 B5 B6 59.1(3) . . ? B10 B5 B6 106.6(4) . . ? C1 B5 B4 58.0(3) . . ? B11 B5 B4 108.7(4) . . ? B10 B5 B4 60.1(3) . . ? B6 B5 B4 107.7(4) . . ? C1 B5 H5 125.8 . . ? B11 B5 H5 122.3 . . ? B10 B5 H5 123.1 . . ? B6 B5 H5 122.2 . . ? B4 B5 H5 121.1 . . ? C1 B6 C2 57.8(3) . . ? C1 B6 B11 104.7(4) . . ? C2 B6 B11 105.8(4) . . ? C1 B6 B7 103.3(4) . . ? C2 B6 B7 57.7(3) . . ? B11 B6 B7 60.6(3) . . ? C1 B6 B5 58.7(3) . . ? C2 B6 B5 106.1(4) . . ? B11 B6 B5 60.1(3) . . ? B7 B6 B5 107.8(4) . . ? C1 B6 H6 125.0 . . ? C2 B6 H6 123.7 . . ? B11 B6 H6 122.3 . . ? B7 B6 H6 123.0 . . ? B5 B6 H6 121.6 . . ? C2 B7 B6 60.7(3) . . ? C2 B7 B8 58.6(3) . . ? B6 B7 B8 109.1(4) . . ? C2 B7 B12 106.2(4) . . ? B6 B7 B12 108.3(4) . . ? B8 B7 B12 60.7(3) . . ? C2 B7 B11 107.2(4) . . ? B6 B7 B11 59.3(3) . . ? B8 B7 B11 110.0(4) . . ? B12 B7 B11 61.1(3) . . ? C2 B7 H7 123.2 . . ? B6 B7 H7 121.2 . . ? B8 B7 H7 120.8 . . ? B12 B7 H7 121.7 . . ? B11 B7 H7 121.1 . . ? C2 B8 B3 60.4(3) . . ? C2 B8 B7 58.7(3) . . ? B3 B8 B7 108.3(4) . . ? C2 B8 B9 106.1(4) . . ? B3 B8 B9 59.6(3) . . ? B7 B8 B9 107.3(4) . . ? C2 B8 B12 105.5(3) . . ? B3 B8 B12 107.6(4) . . ? B7 B8 B12 59.6(3) . . ? B9 B8 B12 59.6(3) . . ? C2 B8 H8 123.4 . . ? B3 B8 H8 121.2 . . ? B7 B8 H8 121.9 . . ? B9 B8 H8 122.5 . . ? B12 B8 H8 122.6 . . ? B3 B9 B12 108.3(4) . . ? B3 B9 B10 108.7(4) . . ? B12 B9 B10 58.7(3) . . ? B3 B9 B4 61.1(3) . . ? B12 B9 B4 107.7(4) . . ? B10 B9 B4 60.3(3) . . ? B3 B9 B8 59.6(3) . . ? B12 B9 B8 60.4(3) . . ? B10 B9 B8 107.2(4) . . ? B4 B9 B8 108.3(4) . . ? B3 B9 H9 121.0 . . ? B12 B9 H9 122.1 . . ? B10 B9 H9 122.2 . . ? B4 B9 H9 121.2 . . ? B8 B9 H9 121.9 . . ? B12 B10 B5 109.6(4) . . ? B12 B10 B11 61.7(3) . . ? B5 B10 B11 59.9(3) . . ? B12 B10 B9 60.6(3) . . ? B5 B10 B9 108.8(4) . . ? B11 B10 B9 109.8(4) . . ? B12 B10 B4 108.9(4) . . ? B5 B10 B4 60.3(3) . . ? B11 B10 B4 108.6(4) . . ? B9 B10 B4 59.9(3) . . ? B12 B10 H10 120.4 . . ? B5 B10 H10 121.3 . . ? B11 B10 H10 120.7 . . ? B9 B10 H10 121.1 . . ? B4 B10 H10 121.6 . . ? B6 B11 B5 60.7(3) . . ? B6 B11 B7 60.1(3) . . ? B5 B11 B7 108.0(4) . . ? B6 B11 B10 107.7(4) . . ? B5 B11 B10 59.9(3) . . ? B7 B11 B10 105.7(4) . . ? B6 B11 B12 107.5(4) . . ? B5 B11 B12 106.9(4) . . ? B7 B11 B12 59.2(3) . . ? B10 B11 B12 58.2(3) . . ? B6 B11 H11 121.2 . . ? B5 B11 H11 121.5 . . ? B7 B11 H11 122.5 . . ? B10 B11 H11 123.0 . . ? B12 B11 H11 122.9 . . ? B10 B12 B7 107.6(4) . . ? B10 B12 B9 60.7(3) . . ? B7 B12 B9 107.6(4) . . ? B10 B12 B8 108.4(4) . . ? B7 B12 B8 59.6(3) . . ? B9 B12 B8 60.0(3) . . ? B10 B12 B11 60.1(3) . . ? B7 B12 B11 59.6(3) . . ? B9 B12 B11 108.7(4) . . ? B8 B12 B11 107.9(4) . . ? B10 B12 H12 121.4 . . ? B7 B12 H12 122.4 . . ? B9 B12 H12 121.4 . . ? B8 B12 H12 121.7 . . ? B11 B12 H12 121.6 . . ? C2 C1 B4 113.0(4) . . ? C2 C1 B6 62.4(3) . . ? B4 C1 B6 115.5(4) . . ? C2 C1 B5 113.1(4) . . ? B4 C1 B5 63.2(3) . . ? B6 C1 B5 62.8(3) . . ? C2 C1 B3 61.6(3) . . ? B4 C1 B3 63.4(3) . . ? B6 C1 B3 115.4(4) . . ? B5 C1 B3 115.8(4) . . ? C2 C1 S1 112.9(3) . . ? B4 C1 S1 125.4(3) . . ? B6 C1 S1 111.0(3) . . ? B5 C1 S1 120.4(3) . . ? B3 C1 S1 118.5(3) . . ? C1 C2 B8 108.8(3) . . ? C1 C2 B7 107.9(3) . . ? B8 C2 B7 62.8(3) . . ? C1 C2 B3 60.6(3) . . ? B8 C2 B3 61.6(3) . . ? B7 C2 B3 112.6(4) . . ? C1 C2 B6 59.8(3) . . ? B8 C2 B6 113.2(4) . . ? B7 C2 B6 61.6(3) . . ? B3 C2 B6 112.3(3) . . ? C1 C2 S2 119.8(3) . . ? B8 C2 S2 121.1(3) . . ? B7 C2 S2 123.2(3) . . ? B3 C2 S2 116.6(3) . . ? B6 C2 S2 118.8(3) . . ? O1 C3 C9 118.0(4) . . ? O1 C3 C4 123.1(4) . . ? C9 C3 C4 118.9(4) . . ? C5 C4 C3 114.0(4) . . ? C5 C4 Co1 127.1(3) . . ? C3 C4 Co1 118.8(3) . . ? C4 C5 C6 128.5(4) . . ? C4 C5 H5A 115.8 . . ? C6 C5 H5A 115.8 . . ? C7 C6 C5 130.2(4) . . ? C7 C6 H6A 114.9 . . ? C5 C6 H6A 114.9 . . ? C6 C7 C8 125.7(4) . . ? C6 C7 S1 120.8(3) . . ? C8 C7 S1 113.1(3) . . ? O3 C8 C13 118.2(4) . . ? O3 C8 C7 120.0(4) . . ? C13 C8 C7 121.8(4) . . ? C10 C9 O2 110.2(4) . . ? C10 C9 C3 132.3(4) . . ? O2 C9 C3 117.3(4) . . ? C9 C10 C11 106.6(4) . . ? C9 C10 H10A 126.7 . . ? C11 C10 H10A 126.7 . . ? C12 C11 C10 106.7(4) . . ? C12 C11 H11A 126.6 . . ? C10 C11 H11A 126.6 . . ? C11 C12 O2 110.9(4) . . ? C11 C12 H12A 124.5 . . ? O2 C12 H12A 124.5 . . ? C14 C13 O4 106.4(4) . . ? C14 C13 C8 130.5(4) . . ? O4 C13 C8 122.4(4) . . ? C13 C14 C15 109.1(4) . . ? C13 C14 H14A 125.5 . . ? C15 C14 H14A 125.5 . . ? C16 C15 C14 106.6(4) . . ? C16 C15 H15A 126.7 . . ? C14 C15 H15A 126.7 . . ? C15 C16 O4 111.4(4) . . ? C15 C16 H16A 124.3 . . ? O4 C16 H16A 124.3 . . ? C21 C17 C18 107.3(4) . . ? C21 C17 C22 125.8(4) . . ? C18 C17 C22 126.6(4) . . ? C21 C17 Co1 70.5(3) . . ? C18 C17 Co1 74.3(2) . . ? C22 C17 Co1 125.7(3) . . ? C19 C18 C17 107.6(4) . . ? C19 C18 C23 128.3(4) . . ? C17 C18 C23 124.0(4) . . ? C19 C18 Co1 71.2(3) . . ? C17 C18 Co1 66.1(2) . . ? C23 C18 Co1 130.9(3) . . ? C18 C19 C20 109.7(4) . . ? C18 C19 C24 126.6(4) . . ? C20 C19 C24 123.7(4) . . ? C18 C19 Co1 72.0(2) . . ? C20 C19 Co1 66.9(2) . . ? C24 C19 Co1 129.2(3) . . ? C19 C20 C21 107.4(4) . . ? C19 C20 C25 124.6(4) . . ? C21 C20 C25 127.2(4) . . ? C19 C20 Co1 74.2(3) . . ? C21 C20 Co1 70.4(2) . . ? C25 C20 Co1 128.7(3) . . ? C20 C21 C17 107.7(4) . . ? C20 C21 C26 127.5(4) . . ? C17 C21 C26 124.6(4) . . ? C20 C21 Co1 69.8(3) . . ? C17 C21 Co1 69.6(2) . . ? C26 C21 Co1 130.7(3) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Cl1 C27 Cl2 92.8(2) . . ? Cl1 C27 H27A 113.1 . . ? Cl2 C27 H27A 113.1 . . ? Cl1 C27 H27B 113.1 . . ? Cl2 C27 H27B 113.1 . . ? H27A C27 H27B 110.5 . . ? C4 Co1 C17 110.85(19) . . ? C4 Co1 C20 109.50(18) . . ? C17 Co1 C20 66.93(17) . . ? C4 Co1 C21 91.42(18) . . ? C17 Co1 C21 39.85(17) . . ? C20 Co1 C21 39.82(17) . . ? C4 Co1 C19 148.28(18) . . ? C17 Co1 C19 64.78(18) . . ? C20 Co1 C19 38.87(17) . . ? C21 Co1 C19 64.85(18) . . ? C4 Co1 C18 150.46(18) . . ? C17 Co1 C18 39.61(17) . . ? C20 Co1 C18 64.72(17) . . ? C21 Co1 C18 65.35(16) . . ? C19 Co1 C18 36.79(17) . . ? C4 Co1 S1 96.65(13) . . ? C17 Co1 S1 94.14(12) . . ? C20 Co1 S1 151.69(14) . . ? C21 Co1 S1 132.10(12) . . ? C19 Co1 S1 114.79(13) . . ? C18 Co1 S1 87.19(11) . . ? C4 Co1 S2 86.15(13) . . ? C17 Co1 S2 159.93(13) . . ? C20 Co1 S2 97.96(13) . . ? C21 Co1 S2 133.35(12) . . ? C19 Co1 S2 95.15(13) . . ? C18 Co1 S2 122.88(12) . . ? S1 Co1 S2 94.37(4) . . ? C9 O2 C12 105.5(3) . . ? C16 O4 C13 106.2(3) . . ? C7 S1 C1 104.2(2) . . ? C7 S1 Co1 112.67(14) . . ? C1 S1 Co1 107.59(14) . . ? C2 S2 Co1 104.01(15) . . ? 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 C2 B3 B4 C1 -34.2(3) . . . . ? B9 B3 B4 C1 -133.2(4) . . . . ? B8 B3 B4 C1 -95.0(4) . . . . ? C1 B3 B4 B9 133.2(4) . . . . ? C2 B3 B4 B9 99.1(4) . . . . ? B8 B3 B4 B9 38.2(4) . . . . ? C1 B3 B4 B10 95.6(4) . . . . ? C2 B3 B4 B10 61.4(4) . . . . ? B9 B3 B4 B10 -37.6(3) . . . . ? B8 B3 B4 B10 0.6(5) . . . . ? C1 B3 B4 B5 32.9(3) . . . . ? C2 B3 B4 B5 -1.3(5) . . . . ? B9 B3 B4 B5 -100.4(4) . . . . ? B8 B3 B4 B5 -62.1(5) . . . . ? B9 B4 B5 C1 -95.3(4) . . . . ? B10 B4 B5 C1 -131.7(4) . . . . ? B3 B4 B5 C1 -32.9(3) . . . . ? C1 B4 B5 B11 94.9(4) . . . . ? B9 B4 B5 B11 -0.5(5) . . . . ? B10 B4 B5 B11 -36.9(3) . . . . ? B3 B4 B5 B11 61.9(4) . . . . ? C1 B4 B5 B10 131.7(4) . . . . ? B9 B4 B5 B10 36.4(3) . . . . ? B3 B4 B5 B10 98.8(4) . . . . ? C1 B4 B5 B6 32.3(4) . . . . ? B9 B4 B5 B6 -63.1(4) . . . . ? B10 B4 B5 B6 -99.4(4) . . . . ? B3 B4 B5 B6 -0.7(5) . . . . ? B11 B5 B6 C1 -133.7(4) . . . . ? B10 B5 B6 C1 -95.3(4) . . . . ? B4 B5 B6 C1 -32.1(3) . . . . ? C1 B5 B6 C2 34.4(3) . . . . ? B11 B5 B6 C2 -99.3(4) . . . . ? B10 B5 B6 C2 -60.9(4) . . . . ? B4 B5 B6 C2 2.3(5) . . . . ? C1 B5 B6 B11 133.7(4) . . . . ? B10 B5 B6 B11 38.4(3) . . . . ? B4 B5 B6 B11 101.6(4) . . . . ? C1 B5 B6 B7 95.0(4) . . . . ? B11 B5 B6 B7 -38.7(3) . . . . ? B10 B5 B6 B7 -0.4(5) . . . . ? B4 B5 B6 B7 62.9(5) . . . . ? C1 B6 B7 C2 -37.1(3) . . . . ? B11 B6 B7 C2 -136.7(4) . . . . ? B5 B6 B7 C2 -98.2(4) . . . . ? C1 B6 B7 B8 -2.9(4) . . . . ? C2 B6 B7 B8 34.2(3) . . . . ? B11 B6 B7 B8 -102.5(4) . . . . ? B5 B6 B7 B8 -63.9(4) . . . . ? C1 B6 B7 B12 61.6(4) . . . . ? C2 B6 B7 B12 98.7(4) . . . . ? B11 B6 B7 B12 -38.0(4) . . . . ? B5 B6 B7 B12 0.6(5) . . . . ? C1 B6 B7 B11 99.6(4) . . . . ? C2 B6 B7 B11 136.7(4) . . . . ? B5 B6 B7 B11 38.6(3) . . . . ? C1 B3 B8 C2 36.9(3) . . . . ? B9 B3 B8 C2 134.8(4) . . . . ? B4 B3 B8 C2 96.9(4) . . . . ? C1 B3 B8 B7 1.8(4) . . . . ? C2 B3 B8 B7 -35.1(3) . . . . ? B9 B3 B8 B7 99.7(4) . . . . ? B4 B3 B8 B7 61.8(5) . . . . ? C1 B3 B8 B9 -97.9(4) . . . . ? C2 B3 B8 B9 -134.8(4) . . . . ? B4 B3 B8 B9 -37.9(3) . . . . ? C1 B3 B8 B12 -61.2(4) . . . . ? C2 B3 B8 B12 -98.1(4) . . . . ? B9 B3 B8 B12 36.7(3) . . . . ? B4 B3 B8 B12 -1.2(5) . . . . ? B6 B7 B8 C2 -35.1(3) . . . . ? B12 B7 B8 C2 -135.9(4) . . . . ? B11 B7 B8 C2 -98.4(4) . . . . ? C2 B7 B8 B3 35.8(3) . . . . ? B6 B7 B8 B3 0.7(5) . . . . ? B12 B7 B8 B3 -100.1(4) . . . . ? B11 B7 B8 B3 -62.6(5) . . . . ? C2 B7 B8 B9 98.7(4) . . . . ? B6 B7 B8 B9 63.6(5) . . . . ? B12 B7 B8 B9 -37.3(4) . . . . ? B11 B7 B8 B9 0.3(5) . . . . ? C2 B7 B8 B12 135.9(4) . . . . ? B6 B7 B8 B12 100.8(4) . . . . ? B11 B7 B8 B12 37.5(4) . . . . ? C1 B3 B9 B12 61.3(4) . . . . ? C2 B3 B9 B12 1.5(5) . . . . ? B8 B3 B9 B12 -37.1(3) . . . . ? B4 B3 B9 B12 100.6(4) . . . . ? C1 B3 B9 B10 -0.9(5) . . . . ? C2 B3 B9 B10 -60.8(4) . . . . ? B8 B3 B9 B10 -99.4(4) . . . . ? B4 B3 B9 B10 38.3(4) . . . . ? C1 B3 B9 B4 -39.3(3) . . . . ? C2 B3 B9 B4 -99.1(4) . . . . ? B8 B3 B9 B4 -137.7(4) . . . . ? C1 B3 B9 B8 98.5(4) . . . . ? C2 B3 B9 B8 38.6(3) . . . . ? B4 B3 B9 B8 137.7(4) . . . . ? C1 B4 B9 B3 40.0(3) . . . . ? B10 B4 B9 B3 137.4(4) . . . . ? B5 B4 B9 B3 101.2(4) . . . . ? C1 B4 B9 B12 -61.6(4) . . . . ? B10 B4 B9 B12 35.9(3) . . . . ? B5 B4 B9 B12 -0.4(4) . . . . ? B3 B4 B9 B12 -101.6(4) . . . . ? C1 B4 B9 B10 -97.4(4) . . . . ? B5 B4 B9 B10 -36.2(3) . . . . ? B3 B4 B9 B10 -137.4(4) . . . . ? C1 B4 B9 B8 2.3(5) . . . . ? B10 B4 B9 B8 99.7(4) . . . . ? B5 B4 B9 B8 63.5(4) . . . . ? B3 B4 B9 B8 -37.7(3) . . . . ? C2 B8 B9 B3 -40.0(3) . . . . ? B7 B8 B9 B3 -101.5(4) . . . . ? B12 B8 B9 B3 -138.7(4) . . . . ? C2 B8 B9 B12 98.8(4) . . . . ? B3 B8 B9 B12 138.7(4) . . . . ? B7 B8 B9 B12 37.3(4) . . . . ? C2 B8 B9 B10 62.0(4) . . . . ? B3 B8 B9 B10 102.0(4) . . . . ? B7 B8 B9 B10 0.5(5) . . . . ? B12 B8 B9 B10 -36.8(3) . . . . ? C2 B8 B9 B4 -1.6(5) . . . . ? B3 B8 B9 B4 38.4(3) . . . . ? B7 B8 B9 B4 -63.1(5) . . . . ? B12 B8 B9 B4 -100.4(4) . . . . ? C1 B5 B10 B12 -60.6(5) . . . . ? B11 B5 B10 B12 37.9(3) . . . . ? B6 B5 B10 B12 0.0(5) . . . . ? B4 B5 B10 B12 -101.1(4) . . . . ? C1 B5 B10 B11 -98.5(4) . . . . ? B6 B5 B10 B11 -37.9(3) . . . . ? B4 B5 B10 B11 -139.1(4) . . . . ? C1 B5 B10 B9 4.0(5) . . . . ? B11 B5 B10 B9 102.5(4) . . . . ? B6 B5 B10 B9 64.6(5) . . . . ? B4 B5 B10 B9 -36.6(4) . . . . ? C1 B5 B10 B4 40.5(3) . . . . ? B11 B5 B10 B4 139.1(4) . . . . ? B6 B5 B10 B4 101.2(4) . . . . ? B3 B9 B10 B12 100.5(4) . . . . ? B4 B9 B10 B12 139.2(4) . . . . ? B8 B9 B10 B12 37.5(3) . . . . ? B3 B9 B10 B5 -2.0(5) . . . . ? B12 B9 B10 B5 -102.5(4) . . . . ? B4 B9 B10 B5 36.7(4) . . . . ? B8 B9 B10 B5 -64.9(5) . . . . ? B3 B9 B10 B11 61.9(5) . . . . ? B12 B9 B10 B11 -38.6(4) . . . . ? B4 B9 B10 B11 100.6(4) . . . . ? B8 B9 B10 B11 -1.1(5) . . . . ? B3 B9 B10 B4 -38.7(4) . . . . ? B12 B9 B10 B4 -139.2(4) . . . . ? B8 B9 B10 B4 -101.7(4) . . . . ? C1 B4 B10 B12 61.3(5) . . . . ? B9 B4 B10 B12 -37.0(4) . . . . ? B5 B4 B10 B12 102.3(4) . . . . ? B3 B4 B10 B12 0.2(5) . . . . ? C1 B4 B10 B5 -41.0(3) . . . . ? B9 B4 B10 B5 -139.3(4) . . . . ? B3 B4 B10 B5 -102.1(4) . . . . ? C1 B4 B10 B11 -4.2(5) . . . . ? B9 B4 B10 B11 -102.6(4) . . . . ? B5 B4 B10 B11 36.7(3) . . . . ? B3 B4 B10 B11 -65.4(5) . . . . ? C1 B4 B10 B9 98.3(4) . . . . ? B5 B4 B10 B9 139.3(4) . . . . ? B3 B4 B10 B9 37.2(3) . . . . ? C1 B6 B11 B5 39.7(3) . . . . ? C2 B6 B11 B5 99.8(4) . . . . ? B7 B6 B11 B5 136.8(4) . . . . ? C1 B6 B11 B7 -97.2(4) . . . . ? C2 B6 B11 B7 -37.0(3) . . . . ? B5 B6 B11 B7 -136.8(4) . . . . ? C1 B6 B11 B10 1.1(5) . . . . ? C2 B6 B11 B10 61.2(4) . . . . ? B7 B6 B11 B10 98.3(4) . . . . ? B5 B6 B11 B10 -38.6(4) . . . . ? C1 B6 B11 B12 -60.2(4) . . . . ? C2 B6 B11 B12 -0.1(5) . . . . ? B7 B6 B11 B12 36.9(4) . . . . ? B5 B6 B11 B12 -99.9(4) . . . . ? C1 B5 B11 B6 -39.4(3) . . . . ? B10 B5 B11 B6 -136.7(4) . . . . ? B4 B5 B11 B6 -99.8(4) . . . . ? C1 B5 B11 B7 -0.8(5) . . . . ? B10 B5 B11 B7 -98.1(4) . . . . ? B6 B5 B11 B7 38.6(4) . . . . ? B4 B5 B11 B7 -61.3(5) . . . . ? C1 B5 B11 B10 97.3(4) . . . . ? B6 B5 B11 B10 136.7(4) . . . . ? B4 B5 B11 B10 36.9(3) . . . . ? C1 B5 B11 B12 61.6(4) . . . . ? B10 B5 B11 B12 -35.7(3) . . . . ? B6 B5 B11 B12 101.0(4) . . . . ? B4 B5 B11 B12 1.1(4) . . . . ? C2 B7 B11 B6 38.7(4) . . . . ? B8 B7 B11 B6 100.8(4) . . . . ? B12 B7 B11 B6 138.2(4) . . . . ? C2 B7 B11 B5 -0.1(5) . . . . ? B6 B7 B11 B5 -38.8(4) . . . . ? B8 B7 B11 B5 62.0(5) . . . . ? B12 B7 B11 B5 99.3(4) . . . . ? C2 B7 B11 B10 -63.0(4) . . . . ? B6 B7 B11 B10 -101.7(4) . . . . ? B8 B7 B11 B10 -0.9(5) . . . . ? B12 B7 B11 B10 36.4(4) . . . . ? C2 B7 B11 B12 -99.4(4) . . . . ? B6 B7 B11 B12 -138.2(4) . . . . ? B8 B7 B11 B12 -37.3(4) . . . . ? B12 B10 B11 B6 -100.0(4) . . . . ? B5 B10 B11 B6 38.9(3) . . . . ? B9 B10 B11 B6 -61.8(5) . . . . ? B4 B10 B11 B6 2.0(5) . . . . ? B12 B10 B11 B5 -138.9(4) . . . . ? B9 B10 B11 B5 -100.8(4) . . . . ? B4 B10 B11 B5 -36.9(3) . . . . ? B12 B10 B11 B7 -36.9(3) . . . . ? B5 B10 B11 B7 102.0(4) . . . . ? B9 B10 B11 B7 1.2(5) . . . . ? B4 B10 B11 B7 65.0(5) . . . . ? B5 B10 B11 B12 138.9(4) . . . . ? B9 B10 B11 B12 38.1(4) . . . . ? B4 B10 B11 B12 102.0(4) . . . . ? B5 B10 B12 B7 0.3(5) . . . . ? B11 B10 B12 B7 37.5(3) . . . . ? B9 B10 B12 B7 -100.7(4) . . . . ? B4 B10 B12 B7 -64.0(5) . . . . ? B5 B10 B12 B9 101.0(4) . . . . ? B11 B10 B12 B9 138.2(4) . . . . ? B4 B10 B12 B9 36.7(3) . . . . ? B5 B10 B12 B8 63.4(5) . . . . ? B11 B10 B12 B8 100.5(4) . . . . ? B9 B10 B12 B8 -37.6(3) . . . . ? B4 B10 B12 B8 -1.0(5) . . . . ? B5 B10 B12 B11 -37.2(3) . . . . ? B9 B10 B12 B11 -138.2(4) . . . . ? B4 B10 B12 B11 -101.5(4) . . . . ? C2 B7 B12 B10 63.3(4) . . . . ? B6 B7 B12 B10 -0.6(5) . . . . ? B8 B7 B12 B10 101.5(4) . . . . ? B11 B7 B12 B10 -37.7(4) . . . . ? C2 B7 B12 B9 -0.7(5) . . . . ? B6 B7 B12 B9 -64.6(4) . . . . ? B8 B7 B12 B9 37.5(3) . . . . ? B11 B7 B12 B9 -101.7(4) . . . . ? C2 B7 B12 B8 -38.2(3) . . . . ? B6 B7 B12 B8 -102.1(4) . . . . ? B11 B7 B12 B8 -139.2(4) . . . . ? C2 B7 B12 B11 101.0(4) . . . . ? B6 B7 B12 B11 37.2(4) . . . . ? B8 B7 B12 B11 139.2(4) . . . . ? B3 B9 B12 B10 -101.2(4) . . . . ? B4 B9 B12 B10 -36.5(3) . . . . ? B8 B9 B12 B10 -138.0(4) . . . . ? B3 B9 B12 B7 -0.5(5) . . . . ? B10 B9 B12 B7 100.7(4) . . . . ? B4 B9 B12 B7 64.1(4) . . . . ? B8 B9 B12 B7 -37.3(3) . . . . ? B3 B9 B12 B8 36.8(3) . . . . ? B10 B9 B12 B8 138.0(4) . . . . ? B4 B9 B12 B8 101.5(4) . . . . ? B3 B9 B12 B11 -63.6(4) . . . . ? B10 B9 B12 B11 37.6(3) . . . . ? B4 B9 B12 B11 1.1(4) . . . . ? B8 B9 B12 B11 -100.4(4) . . . . ? C2 B8 B12 B10 -61.9(5) . . . . ? B3 B8 B12 B10 1.3(5) . . . . ? B7 B8 B12 B10 -100.0(4) . . . . ? B9 B8 B12 B10 38.0(4) . . . . ? C2 B8 B12 B7 38.1(4) . . . . ? B3 B8 B12 B7 101.3(4) . . . . ? B9 B8 B12 B7 137.9(4) . . . . ? C2 B8 B12 B9 -99.9(4) . . . . ? B3 B8 B12 B9 -36.6(3) . . . . ? B7 B8 B12 B9 -137.9(4) . . . . ? C2 B8 B12 B11 1.7(5) . . . . ? B3 B8 B12 B11 65.0(5) . . . . ? B7 B8 B12 B11 -36.3(4) . . . . ? B9 B8 B12 B11 101.6(4) . . . . ? B6 B11 B12 B10 100.4(4) . . . . ? B5 B11 B12 B10 36.5(3) . . . . ? B7 B11 B12 B10 137.7(4) . . . . ? B6 B11 B12 B7 -37.3(4) . . . . ? B5 B11 B12 B7 -101.2(4) . . . . ? B10 B11 B12 B7 -137.7(4) . . . . ? B6 B11 B12 B9 62.5(4) . . . . ? B5 B11 B12 B9 -1.4(4) . . . . ? B7 B11 B12 B9 99.9(4) . . . . ? B10 B11 B12 B9 -37.9(3) . . . . ? B6 B11 B12 B8 -1.0(5) . . . . ? B5 B11 B12 B8 -64.9(5) . . . . ? B7 B11 B12 B8 36.3(4) . . . . ? B10 B11 B12 B8 -101.4(4) . . . . ? B9 B4 C1 C2 -2.2(5) . . . . ? B10 B4 C1 C2 -63.9(4) . . . . ? B5 B4 C1 C2 -105.3(4) . . . . ? B3 B4 C1 C2 37.7(3) . . . . ? B9 B4 C1 B6 67.0(5) . . . . ? B10 B4 C1 B6 5.3(5) . . . . ? B5 B4 C1 B6 -36.0(4) . . . . ? B3 B4 C1 B6 107.0(4) . . . . ? B9 B4 C1 B5 103.1(4) . . . . ? B10 B4 C1 B5 41.4(4) . . . . ? B3 B4 C1 B5 143.0(4) . . . . ? B9 B4 C1 B3 -40.0(3) . . . . ? B10 B4 C1 B3 -101.7(4) . . . . ? B5 B4 C1 B3 -143.0(4) . . . . ? B9 B4 C1 S1 -147.3(3) . . . . ? B10 B4 C1 S1 151.0(3) . . . . ? B5 B4 C1 S1 109.6(4) . . . . ? B3 B4 C1 S1 -107.4(4) . . . . ? B11 B6 C1 C2 99.7(4) . . . . ? B7 B6 C1 C2 37.1(3) . . . . ? B5 B6 C1 C2 140.1(4) . . . . ? C2 B6 C1 B4 -103.9(4) . . . . ? B11 B6 C1 B4 -4.2(5) . . . . ? B7 B6 C1 B4 -66.8(5) . . . . ? B5 B6 C1 B4 36.2(4) . . . . ? C2 B6 C1 B5 -140.1(4) . . . . ? B11 B6 C1 B5 -40.4(4) . . . . ? B7 B6 C1 B5 -103.0(4) . . . . ? C2 B6 C1 B3 -32.7(3) . . . . ? B11 B6 C1 B3 67.0(4) . . . . ? B7 B6 C1 B3 4.4(5) . . . . ? B5 B6 C1 B3 107.4(4) . . . . ? C2 B6 C1 S1 105.6(3) . . . . ? B11 B6 C1 S1 -154.7(3) . . . . ? B7 B6 C1 S1 142.7(3) . . . . ? B5 B6 C1 S1 -114.3(3) . . . . ? B11 B5 C1 C2 1.5(5) . . . . ? B10 B5 C1 C2 63.5(5) . . . . ? B6 B5 C1 C2 -38.2(4) . . . . ? B4 B5 C1 C2 105.1(4) . . . . ? B11 B5 C1 B4 -103.7(4) . . . . ? B10 B5 C1 B4 -41.7(4) . . . . ? B6 B5 C1 B4 -143.4(4) . . . . ? B11 B5 C1 B6 39.7(4) . . . . ? B10 B5 C1 B6 101.7(4) . . . . ? B4 B5 C1 B6 143.4(4) . . . . ? B11 B5 C1 B3 -67.0(5) . . . . ? B10 B5 C1 B3 -4.9(5) . . . . ? B6 B5 C1 B3 -106.6(4) . . . . ? B4 B5 C1 B3 36.7(4) . . . . ? B11 B5 C1 S1 139.2(3) . . . . ? B10 B5 C1 S1 -158.8(3) . . . . ? B6 B5 C1 S1 99.5(4) . . . . ? B4 B5 C1 S1 -117.1(4) . . . . ? B9 B3 C1 C2 -99.8(4) . . . . ? B8 B3 C1 C2 -37.0(3) . . . . ? B4 B3 C1 C2 -140.2(4) . . . . ? C2 B3 C1 B4 140.2(4) . . . . ? B9 B3 C1 B4 40.4(3) . . . . ? B8 B3 C1 B4 103.2(4) . . . . ? C2 B3 C1 B6 33.0(3) . . . . ? B9 B3 C1 B6 -66.8(4) . . . . ? B8 B3 C1 B6 -4.0(5) . . . . ? B4 B3 C1 B6 -107.2(4) . . . . ? C2 B3 C1 B5 103.6(4) . . . . ? B9 B3 C1 B5 3.8(5) . . . . ? B8 B3 C1 B5 66.6(4) . . . . ? B4 B3 C1 B5 -36.6(4) . . . . ? C2 B3 C1 S1 -102.1(3) . . . . ? B9 B3 C1 S1 158.2(3) . . . . ? B8 B3 C1 S1 -139.1(3) . . . . ? B4 B3 C1 S1 117.7(4) . . . . ? B4 C1 C2 B8 1.3(5) . . . . ? B6 C1 C2 B8 -106.5(4) . . . . ? B5 C1 C2 B8 -68.1(5) . . . . ? B3 C1 C2 B8 39.8(3) . . . . ? S1 C1 C2 B8 150.9(3) . . . . ? B4 C1 C2 B7 67.9(4) . . . . ? B6 C1 C2 B7 -39.9(3) . . . . ? B5 C1 C2 B7 -1.6(5) . . . . ? B3 C1 C2 B7 106.3(4) . . . . ? S1 C1 C2 B7 -142.6(3) . . . . ? B4 C1 C2 B3 -38.5(4) . . . . ? B6 C1 C2 B3 -146.3(4) . . . . ? B5 C1 C2 B3 -107.9(4) . . . . ? S1 C1 C2 B3 111.1(3) . . . . ? B4 C1 C2 B6 107.8(4) . . . . ? B5 C1 C2 B6 38.4(4) . . . . ? B3 C1 C2 B6 146.3(4) . . . . ? S1 C1 C2 B6 -102.6(3) . . . . ? B4 C1 C2 S2 -144.1(3) . . . . ? B6 C1 C2 S2 108.1(4) . . . . ? B5 C1 C2 S2 146.4(3) . . . . ? B3 C1 C2 S2 -105.7(4) . . . . ? S1 C1 C2 S2 5.4(5) . . . . ? B3 B8 C2 C1 -39.3(3) . . . . ? B7 B8 C2 C1 101.0(4) . . . . ? B9 B8 C2 C1 0.2(5) . . . . ? B12 B8 C2 C1 62.4(5) . . . . ? B3 B8 C2 B7 -140.3(4) . . . . ? B9 B8 C2 B7 -100.7(4) . . . . ? B12 B8 C2 B7 -38.5(4) . . . . ? B7 B8 C2 B3 140.3(4) . . . . ? B9 B8 C2 B3 39.6(3) . . . . ? B12 B8 C2 B3 101.8(4) . . . . ? B3 B8 C2 B6 -103.7(4) . . . . ? B7 B8 C2 B6 36.6(4) . . . . ? B9 B8 C2 B6 -64.1(5) . . . . ? B12 B8 C2 B6 -1.9(5) . . . . ? B3 B8 C2 S2 105.6(4) . . . . ? B7 B8 C2 S2 -114.1(4) . . . . ? B9 B8 C2 S2 145.2(3) . . . . ? B12 B8 C2 S2 -152.6(3) . . . . ? B6 B7 C2 C1 39.1(3) . . . . ? B8 B7 C2 C1 -102.4(4) . . . . ? B12 B7 C2 C1 -63.2(4) . . . . ? B11 B7 C2 C1 1.0(5) . . . . ? B6 B7 C2 B8 141.5(4) . . . . ? B12 B7 C2 B8 39.2(3) . . . . ? B11 B7 C2 B8 103.3(4) . . . . ? B6 B7 C2 B3 104.0(4) . . . . ? B8 B7 C2 B3 -37.5(4) . . . . ? B12 B7 C2 B3 1.7(5) . . . . ? B11 B7 C2 B3 65.9(4) . . . . ? B8 B7 C2 B6 -141.5(4) . . . . ? B12 B7 C2 B6 -102.3(4) . . . . ? B11 B7 C2 B6 -38.1(3) . . . . ? B6 B7 C2 S2 -107.6(4) . . . . ? B8 B7 C2 S2 111.0(4) . . . . ? B12 B7 C2 S2 150.2(3) . . . . ? B11 B7 C2 S2 -145.7(3) . . . . ? B9 B3 C2 C1 96.5(4) . . . . ? B8 B3 C2 C1 136.5(4) . . . . ? B4 B3 C2 C1 34.1(3) . . . . ? C1 B3 C2 B8 -136.5(4) . . . . ? B9 B3 C2 B8 -40.0(3) . . . . ? B4 B3 C2 B8 -102.4(4) . . . . ? C1 B3 C2 B7 -98.5(4) . . . . ? B9 B3 C2 B7 -2.0(5) . . . . ? B8 B3 C2 B7 38.0(4) . . . . ? B4 B3 C2 B7 -64.4(4) . . . . ? C1 B3 C2 B6 -31.2(3) . . . . ? B9 B3 C2 B6 65.3(4) . . . . ? B8 B3 C2 B6 105.3(4) . . . . ? B4 B3 C2 B6 2.9(5) . . . . ? C1 B3 C2 S2 110.8(4) . . . . ? B9 B3 C2 S2 -152.7(3) . . . . ? B8 B3 C2 S2 -112.7(4) . . . . ? B4 B3 C2 S2 144.9(3) . . . . ? B11 B6 C2 C1 -97.7(4) . . . . ? B7 B6 C2 C1 -136.0(4) . . . . ? B5 B6 C2 C1 -34.8(3) . . . . ? C1 B6 C2 B8 98.9(4) . . . . ? B11 B6 C2 B8 1.3(5) . . . . ? B7 B6 C2 B8 -37.1(4) . . . . ? B5 B6 C2 B8 64.1(5) . . . . ? C1 B6 C2 B7 136.0(4) . . . . ? B11 B6 C2 B7 38.4(4) . . . . ? B5 B6 C2 B7 101.2(4) . . . . ? C1 B6 C2 B3 31.5(3) . . . . ? B11 B6 C2 B3 -66.1(4) . . . . ? B7 B6 C2 B3 -104.5(4) . . . . ? B5 B6 C2 B3 -3.3(5) . . . . ? C1 B6 C2 S2 -109.6(4) . . . . ? B11 B6 C2 S2 152.8(3) . . . . ? B7 B6 C2 S2 114.4(4) . . . . ? B5 B6 C2 S2 -144.4(3) . . . . ? O1 C3 C4 C5 133.9(5) . . . . ? C9 C3 C4 C5 -47.7(6) . . . . ? O1 C3 C4 Co1 -42.7(6) . . . . ? C9 C3 C4 Co1 135.6(4) . . . . ? C3 C4 C5 C6 178.9(4) . . . . ? Co1 C4 C5 C6 -4.8(7) . . . . ? C4 C5 C6 C7 14.4(9) . . . . ? C5 C6 C7 C8 -172.1(5) . . . . ? C5 C6 C7 S1 -0.3(8) . . . . ? C6 C7 C8 O3 -177.6(5) . . . . ? S1 C7 C8 O3 10.0(6) . . . . ? C6 C7 C8 C13 3.0(7) . . . . ? S1 C7 C8 C13 -169.4(3) . . . . ? O1 C3 C9 C10 171.9(5) . . . . ? C4 C3 C9 C10 -6.5(7) . . . . ? O1 C3 C9 O2 -3.0(6) . . . . ? C4 C3 C9 O2 178.5(4) . . . . ? O2 C9 C10 C11 1.7(5) . . . . ? C3 C9 C10 C11 -173.5(5) . . . . ? C9 C10 C11 C12 -1.7(5) . . . . ? C10 C11 C12 O2 1.1(5) . . . . ? O3 C8 C13 C14 -4.5(8) . . . . ? C7 C8 C13 C14 175.0(5) . . . . ? O3 C8 C13 O4 -173.9(4) . . . . ? C7 C8 C13 O4 5.5(7) . . . . ? O4 C13 C14 C15 -4.5(5) . . . . ? C8 C13 C14 C15 -175.2(5) . . . . ? C13 C14 C15 C16 6.6(6) . . . . ? C14 C15 C16 O4 -6.0(6) . . . . ? C21 C17 C18 C19 3.9(5) . . . . ? C22 C17 C18 C19 177.6(4) . . . . ? Co1 C17 C18 C19 -59.3(3) . . . . ? C21 C17 C18 C23 -172.3(4) . . . . ? C22 C17 C18 C23 1.4(7) . . . . ? Co1 C17 C18 C23 124.4(4) . . . . ? C21 C17 C18 Co1 63.2(3) . . . . ? C22 C17 C18 Co1 -123.1(4) . . . . ? C17 C18 C19 C20 -0.2(5) . . . . ? C23 C18 C19 C20 175.8(4) . . . . ? Co1 C18 C19 C20 -56.4(3) . . . . ? C17 C18 C19 C24 -177.9(4) . . . . ? C23 C18 C19 C24 -1.9(8) . . . . ? Co1 C18 C19 C24 125.9(5) . . . . ? C17 C18 C19 Co1 56.2(3) . . . . ? C23 C18 C19 Co1 -127.8(4) . . . . ? C18 C19 C20 C21 -3.6(5) . . . . ? C24 C19 C20 C21 174.2(4) . . . . ? Co1 C19 C20 C21 -63.0(3) . . . . ? C18 C19 C20 C25 -174.1(4) . . . . ? C24 C19 C20 C25 3.7(7) . . . . ? Co1 C19 C20 C25 126.4(5) . . . . ? C18 C19 C20 Co1 59.4(3) . . . . ? C24 C19 C20 Co1 -122.8(5) . . . . ? C19 C20 C21 C17 6.0(5) . . . . ? C25 C20 C21 C17 176.2(4) . . . . ? Co1 C20 C21 C17 -59.6(3) . . . . ? C19 C20 C21 C26 -168.0(4) . . . . ? C25 C20 C21 C26 2.2(8) . . . . ? Co1 C20 C21 C26 126.4(5) . . . . ? C19 C20 C21 Co1 65.5(3) . . . . ? C25 C20 C21 Co1 -124.2(5) . . . . ? C18 C17 C21 C20 -6.1(5) . . . . ? C22 C17 C21 C20 -179.8(4) . . . . ? Co1 C17 C21 C20 59.6(3) . . . . ? C18 C17 C21 C26 168.2(4) . . . . ? C22 C17 C21 C26 -5.6(7) . . . . ? Co1 C17 C21 C26 -126.1(4) . . . . ? C18 C17 C21 Co1 -65.7(3) . . . . ? C22 C17 C21 Co1 120.5(4) . . . . ? C5 C4 Co1 C17 86.0(4) . . . . ? C3 C4 Co1 C17 -97.9(4) . . . . ? C5 C4 Co1 C20 157.9(4) . . . . ? C3 C4 Co1 C20 -26.0(4) . . . . ? C5 C4 Co1 C21 121.6(4) . . . . ? C3 C4 Co1 C21 -62.2(4) . . . . ? C5 C4 Co1 C19 161.4(4) . . . . ? C3 C4 Co1 C19 -22.4(6) . . . . ? C5 C4 Co1 C18 85.0(5) . . . . ? C3 C4 Co1 C18 -98.8(4) . . . . ? C5 C4 Co1 S1 -11.0(4) . . . . ? C3 C4 Co1 S1 165.1(3) . . . . ? C5 C4 Co1 S2 -105.0(4) . . . . ? C3 C4 Co1 S2 71.1(3) . . . . ? C21 C17 Co1 C4 65.5(3) . . . . ? C18 C17 Co1 C4 -179.3(2) . . . . ? C22 C17 Co1 C4 -55.1(4) . . . . ? C21 C17 Co1 C20 -37.6(3) . . . . ? C18 C17 Co1 C20 77.7(3) . . . . ? C22 C17 Co1 C20 -158.2(4) . . . . ? C18 C17 Co1 C21 115.3(4) . . . . ? C22 C17 Co1 C21 -120.6(5) . . . . ? C21 C17 Co1 C19 -80.3(3) . . . . ? C18 C17 Co1 C19 35.0(2) . . . . ? C22 C17 Co1 C19 159.1(4) . . . . ? C21 C17 Co1 C18 -115.3(4) . . . . ? C22 C17 Co1 C18 124.1(5) . . . . ? C21 C17 Co1 S1 164.2(2) . . . . ? C18 C17 Co1 S1 -80.5(2) . . . . ? C22 C17 Co1 S1 43.6(4) . . . . ? C21 C17 Co1 S2 -80.9(5) . . . . ? C18 C17 Co1 S2 34.3(5) . . . . ? C22 C17 Co1 S2 158.5(3) . . . . ? C19 C20 Co1 C4 177.0(3) . . . . ? C21 C20 Co1 C4 -67.4(3) . . . . ? C25 C20 Co1 C4 55.1(5) . . . . ? C19 C20 Co1 C17 -77.9(3) . . . . ? C21 C20 Co1 C17 37.6(3) . . . . ? C25 C20 Co1 C17 160.1(5) . . . . ? C19 C20 Co1 C21 -115.5(4) . . . . ? C25 C20 Co1 C21 122.5(5) . . . . ? C21 C20 Co1 C19 115.5(4) . . . . ? C25 C20 Co1 C19 -122.0(5) . . . . ? C19 C20 Co1 C18 -34.4(3) . . . . ? C21 C20 Co1 C18 81.2(3) . . . . ? C25 C20 Co1 C18 -156.3(5) . . . . ? C19 C20 Co1 S1 -26.6(4) . . . . ? C21 C20 Co1 S1 88.9(4) . . . . ? C25 C20 Co1 S1 -148.6(3) . . . . ? C19 C20 Co1 S2 88.3(3) . . . . ? C21 C20 Co1 S2 -156.2(2) . . . . ? C25 C20 Co1 S2 -33.6(4) . . . . ? C20 C21 Co1 C4 119.5(3) . . . . ? C17 C21 Co1 C4 -121.7(3) . . . . ? C26 C21 Co1 C4 -3.1(4) . . . . ? C20 C21 Co1 C17 -118.8(4) . . . . ? C26 C21 Co1 C17 118.6(5) . . . . ? C17 C21 Co1 C20 118.8(4) . . . . ? C26 C21 Co1 C20 -122.6(5) . . . . ? C20 C21 Co1 C19 -38.7(3) . . . . ? C17 C21 Co1 C19 80.1(3) . . . . ? C26 C21 Co1 C19 -161.3(5) . . . . ? C20 C21 Co1 C18 -79.4(3) . . . . ? C17 C21 Co1 C18 39.4(3) . . . . ? C26 C21 Co1 C18 158.0(5) . . . . ? C20 C21 Co1 S1 -140.3(2) . . . . ? C17 C21 Co1 S1 -21.5(3) . . . . ? C26 C21 Co1 S1 97.2(4) . . . . ? C20 C21 Co1 S2 33.4(3) . . . . ? C17 C21 Co1 S2 152.2(2) . . . . ? C26 C21 Co1 S2 -89.2(4) . . . . ? C18 C19 Co1 C4 -126.8(4) . . . . ? C20 C19 Co1 C4 -5.3(5) . . . . ? C24 C19 Co1 C4 110.3(5) . . . . ? C18 C19 Co1 C17 -37.6(3) . . . . ? C20 C19 Co1 C17 83.9(3) . . . . ? C24 C19 Co1 C17 -160.5(5) . . . . ? C18 C19 Co1 C20 -121.5(4) . . . . ? C24 C19 Co1 C20 115.6(5) . . . . ? C18 C19 Co1 C21 -81.9(3) . . . . ? C20 C19 Co1 C21 39.7(3) . . . . ? C24 C19 Co1 C21 155.2(5) . . . . ? C20 C19 Co1 C18 121.5(4) . . . . ? C24 C19 Co1 C18 -122.9(5) . . . . ? C18 C19 Co1 S1 44.9(3) . . . . ? C20 C19 Co1 S1 166.5(2) . . . . ? C24 C19 Co1 S1 -78.0(4) . . . . ? C18 C19 Co1 S2 142.2(2) . . . . ? C20 C19 Co1 S2 -96.3(2) . . . . ? C24 C19 Co1 S2 19.3(4) . . . . ? C19 C18 Co1 C4 121.4(4) . . . . ? C17 C18 Co1 C4 1.4(4) . . . . ? C23 C18 Co1 C4 -113.7(5) . . . . ? C19 C18 Co1 C17 120.0(4) . . . . ? C23 C18 Co1 C17 -115.1(5) . . . . ? C19 C18 Co1 C20 36.3(3) . . . . ? C17 C18 Co1 C20 -83.7(3) . . . . ? C23 C18 Co1 C20 161.1(5) . . . . ? C19 C18 Co1 C21 80.4(3) . . . . ? C17 C18 Co1 C21 -39.6(2) . . . . ? C23 C18 Co1 C21 -154.7(5) . . . . ? C17 C18 Co1 C19 -120.0(4) . . . . ? C23 C18 Co1 C19 124.9(5) . . . . ? C19 C18 Co1 S1 -140.1(3) . . . . ? C17 C18 Co1 S1 99.9(2) . . . . ? C23 C18 Co1 S1 -15.2(4) . . . . ? C19 C18 Co1 S2 -46.7(3) . . . . ? C17 C18 Co1 S2 -166.7(2) . . . . ? C23 C18 Co1 S2 78.2(4) . . . . ? C10 C9 O2 C12 -1.0(5) . . . . ? C3 C9 O2 C12 175.0(4) . . . . ? C11 C12 O2 C9 -0.1(5) . . . . ? C15 C16 O4 C13 3.3(5) . . . . ? C14 C13 O4 C16 0.9(5) . . . . ? C8 C13 O4 C16 172.6(4) . . . . ? C6 C7 S1 C1 99.3(4) . . . . ? C8 C7 S1 C1 -87.9(3) . . . . ? C6 C7 S1 Co1 -17.0(4) . . . . ? C8 C7 S1 Co1 155.8(3) . . . . ? C2 C1 S1 C7 -116.2(3) . . . . ? B4 C1 S1 C7 29.0(4) . . . . ? B6 C1 S1 C7 175.9(3) . . . . ? B5 C1 S1 C7 106.0(4) . . . . ? B3 C1 S1 C7 -47.2(3) . . . . ? C2 C1 S1 Co1 3.6(3) . . . . ? B4 C1 S1 Co1 148.8(3) . . . . ? B6 C1 S1 Co1 -64.3(3) . . . . ? B5 C1 S1 Co1 -134.2(3) . . . . ? B3 C1 S1 Co1 72.6(3) . . . . ? C4 Co1 S1 C7 19.2(2) . . . . ? C17 Co1 S1 C7 -92.4(2) . . . . ? C20 Co1 S1 C7 -138.4(3) . . . . ? C21 Co1 S1 C7 -78.8(2) . . . . ? C19 Co1 S1 C7 -156.5(2) . . . . ? C18 Co1 S1 C7 -131.4(2) . . . . ? S2 Co1 S1 C7 105.79(16) . . . . ? C4 Co1 S1 C1 -95.1(2) . . . . ? C17 Co1 S1 C1 153.3(2) . . . . ? C20 Co1 S1 C1 107.3(3) . . . . ? C21 Co1 S1 C1 166.9(2) . . . . ? C19 Co1 S1 C1 89.2(2) . . . . ? C18 Co1 S1 C1 114.28(19) . . . . ? S2 Co1 S1 C1 -8.50(15) . . . . ? C1 C2 S2 Co1 -11.2(4) . . . . ? B8 C2 S2 Co1 -152.4(3) . . . . ? B7 C2 S2 Co1 131.7(3) . . . . ? B3 C2 S2 Co1 -81.0(3) . . . . ? B6 C2 S2 Co1 58.4(3) . . . . ? C4 Co1 S2 C2 107.1(2) . . . . ? C17 Co1 S2 C2 -104.1(4) . . . . ? C20 Co1 S2 C2 -143.7(2) . . . . ? C21 Co1 S2 C2 -164.6(2) . . . . ? C19 Co1 S2 C2 -104.7(2) . . . . ? C18 Co1 S2 C2 -78.7(2) . . . . ? S1 Co1 S2 C2 10.75(16) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.738 _refine_diff_density_min -0.883 _refine_diff_density_rms 0.071 #===>END #========================================================= data_COMPLEX-5 _database_code_depnum_ccdc_archive 'CCDC 785076' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H33 B10 Co O4 S2' _chemical_formula_sum 'C26 H33 B10 Co O4 S2' _chemical_formula_weight 640.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.139(4) _cell_length_b 17.654(6) _cell_length_c 22.922(8) _cell_angle_alpha 83.022(5) _cell_angle_beta 77.764(4) _cell_angle_gamma 84.995(5) _cell_volume 4755(3) _cell_formula_units_Z 6 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 8279 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.26 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1980 _exptl_absorpt_coefficient_mu 0.705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8270 _exptl_absorpt_correction_T_max 0.8603 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25389 _diffrn_reflns_av_R_equivalents 0.0241 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 26.00 _reflns_number_total 18164 _reflns_number_gt 12306 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.4893P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18164 _refine_ls_number_parameters 1177 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1334 _refine_ls_wR_factor_gt 0.1277 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.3380(3) 0.1594(2) -0.02137(17) 0.0379(8) Uani 1 1 d . . . H3D H 0.3995 0.1974 -0.0135 0.045 Uiso 1 1 calc R . . B4 B 0.2254(4) 0.1969(2) -0.05654(19) 0.0445(10) Uani 1 1 d . . . H4D H 0.2133 0.2581 -0.0714 0.053 Uiso 1 1 calc R . . B5 B 0.1094(3) 0.1377(2) -0.02549(19) 0.0421(9) Uani 1 1 d . . . H5D H 0.0213 0.1610 -0.0208 0.050 Uiso 1 1 calc R . . B6 B 0.1534(3) 0.0681(2) 0.02935(18) 0.0386(8) Uani 1 1 d . . . H6D H 0.0936 0.0471 0.0700 0.046 Uiso 1 1 calc R . . B7 B 0.2637(4) 0.0085(2) -0.00586(18) 0.0415(9) Uani 1 1 d . . . H7D H 0.2759 -0.0518 0.0115 0.050 Uiso 1 1 calc R . . B8 B 0.3779(3) 0.0666(2) -0.03869(17) 0.0392(9) Uani 1 1 d . . . H8D H 0.4663 0.0439 -0.0433 0.047 Uiso 1 1 calc R . . B9 B 0.3351(3) 0.1356(3) -0.09294(18) 0.0430(9) Uani 1 1 d . . . H9D H 0.3947 0.1575 -0.1334 0.052 Uiso 1 1 calc R . . B10 B 0.1944(4) 0.1230(2) -0.09649(18) 0.0438(9) Uani 1 1 d . . . H10D H 0.1624 0.1366 -0.1382 0.053 Uiso 1 1 calc R . . B11 B 0.1498(4) 0.0426(3) -0.0424(2) 0.0472(10) Uani 1 1 d . . . H11D H 0.0885 0.0042 -0.0496 0.057 Uiso 1 1 calc R . . B12 B 0.2916(4) 0.0407(3) -0.08422(19) 0.0453(10) Uani 1 1 d . . . H12D H 0.3225 0.0006 -0.1181 0.054 Uiso 1 1 calc R . . B13 B 0.0493(3) 0.5351(2) 0.29183(18) 0.0383(8) Uani 1 1 d . . . H13D H 0.0263 0.5289 0.2488 0.046 Uiso 1 1 calc R . . B14 B -0.0434(3) 0.5851(2) 0.34413(19) 0.0422(9) Uani 1 1 d . . . H14D H -0.1249 0.6111 0.3356 0.051 Uiso 1 1 calc R . . B15 B 0.0389(3) 0.6292(2) 0.38529(17) 0.0380(8) Uani 1 1 d . . . H15D H 0.0097 0.6839 0.4036 0.046 Uiso 1 1 calc R . . B16 B 0.1837(3) 0.6073(2) 0.35535(17) 0.0344(8) Uani 1 1 d . . . H16D H 0.2489 0.6475 0.3535 0.041 Uiso 1 1 calc R . . B17 B 0.2102(4) 0.5079(2) 0.36803(18) 0.0412(9) Uani 1 1 d . . . H17D H 0.2929 0.4828 0.3754 0.049 Uiso 1 1 calc R . . B18 B 0.1298(4) 0.4636(2) 0.3265(2) 0.0441(9) Uani 1 1 d . . . H18D H 0.1609 0.4100 0.3068 0.053 Uiso 1 1 calc R . . B19 B -0.0130(4) 0.4863(2) 0.3562(2) 0.0459(10) Uani 1 1 d . . . H19D H -0.0765 0.4455 0.3561 0.055 Uiso 1 1 calc R . . B20 B -0.0263(4) 0.5434(3) 0.4169(2) 0.0470(10) Uani 1 1 d . . . H20D H -0.0973 0.5411 0.4558 0.056 Uiso 1 1 calc R . . B21 B 0.1161(4) 0.5576(3) 0.42265(18) 0.0438(9) Uani 1 1 d . . . H21D H 0.1376 0.5648 0.4658 0.053 Uiso 1 1 calc R . . B22 B 0.0813(4) 0.4686(2) 0.4065(2) 0.0479(10) Uani 1 1 d . . . H22D H 0.0790 0.4177 0.4395 0.057 Uiso 1 1 calc R . . B23 B 0.3155(4) 0.6239(2) 0.6409(2) 0.0432(9) Uani 1 1 d . . . H23D H 0.2842 0.6093 0.6023 0.052 Uiso 1 1 calc R . . B24 B 0.2335(4) 0.6868(2) 0.6929(2) 0.0456(10) Uani 1 1 d . . . H24D H 0.1499 0.7127 0.6878 0.055 Uiso 1 1 calc R . . B25 B 0.3265(3) 0.7384(2) 0.72030(18) 0.0409(9) Uani 1 1 d . . . H25D H 0.3028 0.7966 0.7331 0.049 Uiso 1 1 calc R . . B26 B 0.4690(3) 0.7106(2) 0.68347(16) 0.0378(8) Uani 1 1 d . . . H26D H 0.5357 0.7515 0.6714 0.045 Uiso 1 1 calc R . . B27 B 0.4957(4) 0.6137(2) 0.70645(18) 0.0434(9) Uani 1 1 d . . . H27D H 0.5817 0.5919 0.7106 0.052 Uiso 1 1 calc R . . B28 B 0.4026(4) 0.5593(3) 0.67923(19) 0.0448(9) Uani 1 1 d . . . H28D H 0.4278 0.5017 0.6653 0.054 Uiso 1 1 calc R . . B29 B 0.2638(4) 0.5850(3) 0.7163(2) 0.0506(11) Uani 1 1 d . . . H29D H 0.1978 0.5437 0.7276 0.061 Uiso 1 1 calc R . . B30 B 0.2696(4) 0.6551(3) 0.7626(2) 0.0478(10) Uani 1 1 d . . . H30D H 0.2058 0.6593 0.8042 0.057 Uiso 1 1 calc R . . B31 B 0.4136(3) 0.6706(2) 0.75896(18) 0.0433(9) Uani 1 1 d . . . H31D H 0.4444 0.6847 0.7979 0.052 Uiso 1 1 calc R . . B32 B 0.3737(4) 0.5781(3) 0.7548(2) 0.0484(10) Uani 1 1 d . . . H32D H 0.3796 0.5319 0.7911 0.058 Uiso 1 1 calc R . . C1 C 0.2022(3) 0.15779(17) 0.01742(14) 0.0322(7) Uani 1 1 d . . . C2 C 0.2922(3) 0.08193(18) 0.02823(14) 0.0337(7) Uani 1 1 d . . . C3 C 0.4989(3) 0.3143(2) 0.08346(15) 0.0397(8) Uani 1 1 d . . . C4 C 0.3684(3) 0.2117(2) 0.12930(15) 0.0382(7) Uani 1 1 d . . . H4 H 0.4283 0.1906 0.1466 0.046 Uiso 1 1 calc R . . C5 C 0.3897(3) 0.2766(2) 0.09223(15) 0.0399(8) Uani 1 1 d . . . C6 C 0.3081(3) 0.3220(2) 0.06214(15) 0.0406(8) Uani 1 1 d . . . H6 H 0.3255 0.3723 0.0487 0.049 Uiso 1 1 calc R . . C7 C 0.2122(3) 0.30181(18) 0.05112(14) 0.0345(7) Uani 1 1 d . . . C8 C 0.1351(3) 0.3530(2) 0.01803(16) 0.0400(8) Uani 1 1 d . . . C9 C 0.6023(3) 0.26586(18) 0.08050(14) 0.0350(7) Uani 1 1 d . . . C10 C 0.6997(3) 0.3030(2) 0.07503(17) 0.0446(8) Uani 1 1 d . . . H10 H 0.7036 0.3552 0.0763 0.054 Uiso 1 1 calc R . . C11 C 0.7838(3) 0.2536(2) 0.06796(16) 0.0413(8) Uani 1 1 d . . . H11 H 0.8588 0.2658 0.0614 0.050 Uiso 1 1 calc R . . C12 C 0.7511(3) 0.1811(2) 0.07107(17) 0.0437(8) Uani 1 1 d . . . H12 H 0.7957 0.1355 0.0704 0.052 Uiso 1 1 calc R . . C13 C 0.1740(3) 0.42055(18) -0.02136(14) 0.0319(7) Uani 1 1 d . . . C14 C 0.1094(3) 0.47466(19) -0.04970(16) 0.0422(8) Uani 1 1 d . . . H14 H 0.0319 0.4759 -0.0476 0.051 Uiso 1 1 calc R . . C15 C 0.1841(3) 0.5270(2) -0.08205(17) 0.0480(9) Uani 1 1 d . . . H15 H 0.1663 0.5700 -0.1068 0.058 Uiso 1 1 calc R . . C16 C 0.2865(3) 0.5042(2) -0.07118(16) 0.0495(9) Uani 1 1 d . . . H16 H 0.3526 0.5281 -0.0889 0.059 Uiso 1 1 calc R . . C17 C 0.0740(3) 0.1422(2) 0.21061(16) 0.0410(8) Uani 1 1 d . . . C18 C 0.1272(3) 0.2081(2) 0.21960(16) 0.0420(8) Uani 1 1 d . . . C19 C 0.2304(3) 0.1801(2) 0.23832(16) 0.0441(8) Uani 1 1 d . . . C20 C 0.2435(3) 0.0990(2) 0.23296(16) 0.0437(8) Uani 1 1 d . . . C21 C 0.1455(3) 0.0744(2) 0.21730(16) 0.0468(9) Uani 1 1 d . . . C22 C -0.0416(3) 0.1451(2) 0.19359(17) 0.0483(9) Uani 1 1 d . . . H22A H -0.0999 0.1487 0.2289 0.073 Uiso 1 1 calc R . . H22B H -0.0482 0.0995 0.1760 0.073 Uiso 1 1 calc R . . H22C H -0.0493 0.1889 0.1652 0.073 Uiso 1 1 calc R . . C23 C 0.0827(3) 0.2889(2) 0.21838(18) 0.0513(10) Uani 1 1 d . . . H23A H 0.0857 0.3079 0.2555 0.077 Uiso 1 1 calc R . . H23B H 0.0059 0.2923 0.2133 0.077 Uiso 1 1 calc R . . H23C H 0.1276 0.3188 0.1856 0.077 Uiso 1 1 calc R . . C24 C 0.3000(3) 0.2275(2) 0.26273(17) 0.0481(9) Uani 1 1 d . . . H24A H 0.3005 0.2779 0.2416 0.072 Uiso 1 1 calc R . . H24B H 0.3758 0.2049 0.2579 0.072 Uiso 1 1 calc R . . H24C H 0.2690 0.2306 0.3046 0.072 Uiso 1 1 calc R . . C25 C 0.3390(3) 0.0445(2) 0.25032(18) 0.0547(10) Uani 1 1 d . . . H25A H 0.3279 -0.0065 0.2433 0.082 Uiso 1 1 calc R . . H25B H 0.3392 0.0458 0.2921 0.082 Uiso 1 1 calc R . . H25C H 0.4100 0.0601 0.2265 0.082 Uiso 1 1 calc R . . C26 C 0.1162(3) -0.0040(2) 0.21124(16) 0.0474(9) Uani 1 1 d . . . H26A H 0.1811 -0.0311 0.1897 0.071 Uiso 1 1 calc R . . H26B H 0.0559 -0.0007 0.1898 0.071 Uiso 1 1 calc R . . H26C H 0.0928 -0.0307 0.2504 0.071 Uiso 1 1 calc R . . C27 C 0.0866(3) 0.61869(19) 0.31093(14) 0.0348(7) Uani 1 1 d . . . C28 C 0.1845(3) 0.54767(18) 0.30000(15) 0.0353(7) Uani 1 1 d . . . C29 C 0.4412(3) 0.78781(19) 0.26438(15) 0.0386(7) Uani 1 1 d . . . C30 C 0.3460(3) 0.7089(2) 0.21085(15) 0.0441(8) Uani 1 1 d . . . H30 H 0.4198 0.6938 0.1935 0.053 Uiso 1 1 calc R . . C31 C 0.3389(3) 0.75709(19) 0.25176(15) 0.0369(7) Uani 1 1 d . . . C32 C 0.2328(3) 0.7922(2) 0.28378(15) 0.0364(7) Uani 1 1 d . . . H32 H 0.2412 0.8335 0.3037 0.044 Uiso 1 1 calc R . . C33 C 0.1248(3) 0.77429(19) 0.28904(15) 0.0378(7) Uani 1 1 d . . . C34 C 0.0289(3) 0.82085(19) 0.32298(15) 0.0369(7) Uani 1 1 d . . . C35 C 0.5461(3) 0.73862(19) 0.25719(14) 0.0367(7) Uani 1 1 d . . . C36 C 0.6420(3) 0.7758(2) 0.25455(15) 0.0399(8) Uani 1 1 d . . . H36 H 0.6463 0.8282 0.2545 0.048 Uiso 1 1 calc R . . C37 C 0.7296(3) 0.7221(2) 0.25209(16) 0.0403(8) Uani 1 1 d . . . H37 H 0.8045 0.7315 0.2502 0.048 Uiso 1 1 calc R . . C38 C 0.6889(3) 0.6509(2) 0.25290(16) 0.0439(8) Uani 1 1 d . . . H38 H 0.7310 0.6043 0.2511 0.053 Uiso 1 1 calc R . . C39 C 0.0290(3) 0.8719(2) 0.37070(16) 0.0410(8) Uani 1 1 d . . . C40 C -0.0568(3) 0.8979(2) 0.41201(17) 0.0470(9) Uani 1 1 d . . . H40 H -0.1325 0.8876 0.4178 0.056 Uiso 1 1 calc R . . C41 C -0.0085(3) 0.9441(2) 0.44487(18) 0.0465(9) Uani 1 1 d . . . H41 H -0.0479 0.9734 0.4746 0.056 Uiso 1 1 calc R . . C42 C 0.0986(3) 0.9387(2) 0.42660(17) 0.0495(9) Uani 1 1 d . . . H42 H 0.1503 0.9593 0.4439 0.059 Uiso 1 1 calc R . . C43 C 0.3022(3) 0.7157(2) 0.09814(17) 0.0462(8) Uani 1 1 d . . . C44 C 0.1845(3) 0.7357(2) 0.11266(16) 0.0426(8) Uani 1 1 d . . . C45 C 0.1248(3) 0.6672(2) 0.11929(15) 0.0409(8) Uani 1 1 d . . . C46 C 0.2071(3) 0.6030(2) 0.11001(16) 0.0434(8) Uani 1 1 d . . . C47 C 0.3176(3) 0.6387(2) 0.09707(17) 0.0460(9) Uani 1 1 d . . . C48 C 0.3924(3) 0.7710(2) 0.08166(18) 0.0501(9) Uani 1 1 d . . . H48A H 0.4647 0.7440 0.0812 0.075 Uiso 1 1 calc R . . H48B H 0.3799 0.8075 0.1106 0.075 Uiso 1 1 calc R . . H48C H 0.3908 0.7972 0.0426 0.075 Uiso 1 1 calc R . . C49 C 0.1309(3) 0.8150(2) 0.11578(16) 0.0424(8) Uani 1 1 d . . . H49A H 0.1718 0.8437 0.1362 0.064 Uiso 1 1 calc R . . H49B H 0.0540 0.8128 0.1373 0.064 Uiso 1 1 calc R . . H49C H 0.1323 0.8394 0.0759 0.064 Uiso 1 1 calc R . . C50 C 0.0037(3) 0.6646(2) 0.13055(16) 0.0454(8) Uani 1 1 d . . . H50A H -0.0299 0.6929 0.1638 0.068 Uiso 1 1 calc R . . H50B H -0.0162 0.6124 0.1399 0.068 Uiso 1 1 calc R . . H50C H -0.0236 0.6867 0.0955 0.068 Uiso 1 1 calc R . . C51 C 0.1839(3) 0.5227(2) 0.11095(17) 0.0466(8) Uani 1 1 d . . . H51A H 0.1090 0.5143 0.1335 0.070 Uiso 1 1 calc R . . H51B H 0.2376 0.4905 0.1293 0.070 Uiso 1 1 calc R . . H51C H 0.1898 0.5108 0.0706 0.070 Uiso 1 1 calc R . . C52 C 0.4258(3) 0.5868(2) 0.08526(17) 0.0505(9) Uani 1 1 d . . . H52A H 0.4771 0.6087 0.0508 0.076 Uiso 1 1 calc R . . H52B H 0.4077 0.5373 0.0780 0.076 Uiso 1 1 calc R . . H52C H 0.4604 0.5815 0.1196 0.076 Uiso 1 1 calc R . . C53 C 0.3555(3) 0.71063(19) 0.64904(15) 0.0353(7) Uani 1 1 d . . . C54 C 0.4547(3) 0.63929(19) 0.64000(15) 0.0394(7) Uani 1 1 d . . . C55 C 0.7033(3) 0.88342(19) 0.56861(15) 0.0371(7) Uani 1 1 d . . . C56 C 0.6056(3) 0.78915(19) 0.52986(16) 0.0387(7) Uani 1 1 d . . . H65 H 0.6787 0.7714 0.5136 0.046 Uiso 1 1 calc R . . C57 C 0.5991(3) 0.84799(19) 0.56274(15) 0.0378(7) Uani 1 1 d . . . C58 C 0.4966(3) 0.88738(18) 0.59062(15) 0.0354(7) Uani 1 1 d . . . H72 H 0.5042 0.9360 0.6004 0.043 Uiso 1 1 calc R . . C59 C 0.3896(3) 0.86307(19) 0.60465(14) 0.0340(7) Uani 1 1 d . . . C60 C 0.2868(3) 0.9085(2) 0.63293(16) 0.0409(8) Uani 1 1 d . . . C61 C 0.8060(3) 0.8348(2) 0.57397(16) 0.0406(8) Uani 1 1 d . . . C62 C 0.8970(3) 0.8698(2) 0.57932(16) 0.0417(8) Uani 1 1 d . . . H62 H 0.9000 0.9224 0.5782 0.050 Uiso 1 1 calc R . . C63 C 0.9782(3) 0.8213(2) 0.58613(17) 0.0441(8) Uani 1 1 d . . . H63 H 1.0496 0.8336 0.5892 0.053 Uiso 1 1 calc R . . H64 H 0.9900 0.7048 0.5938 0.053 Uiso 1 1 d R . . C64 C 0.9467(3) 0.7499(2) 0.58829(16) 0.0429(8) Uani 1 1 d . . . C65 C 0.2962(3) 0.9625(2) 0.67529(16) 0.0395(8) Uani 1 1 d . . . C66 C 0.2107(3) 1.0072(2) 0.70094(16) 0.0424(8) Uani 1 1 d . . . H66 H 0.1373 1.0107 0.6944 0.051 Uiso 1 1 calc R . . C67 C 0.2510(3) 1.0483(2) 0.73974(16) 0.0459(9) Uani 1 1 d . . . H67 H 0.2106 1.0831 0.7649 0.055 Uiso 1 1 calc R . . C68 C 0.3559(3) 1.02719(19) 0.73277(16) 0.0408(8) Uani 1 1 d . . . H68 H 0.4048 1.0471 0.7524 0.049 Uiso 1 1 calc R . . C69 C 0.5558(3) 0.7716(2) 0.42063(15) 0.0408(8) Uani 1 1 d . . . C70 C 0.4403(3) 0.79881(18) 0.43643(15) 0.0382(7) Uani 1 1 d . . . C71 C 0.3722(3) 0.73227(19) 0.45379(15) 0.0380(7) Uani 1 1 d . . . C72 C 0.4436(3) 0.66733(18) 0.45075(15) 0.0363(7) Uani 1 1 d . . . C73 C 0.5566(3) 0.6892(2) 0.43199(15) 0.0398(8) Uani 1 1 d . . . C74 C 0.6510(3) 0.8159(2) 0.39433(17) 0.0492(9) Uani 1 1 d . . . H74A H 0.6572 0.8242 0.3516 0.074 Uiso 1 1 calc R . . H74B H 0.7186 0.7889 0.4033 0.074 Uiso 1 1 calc R . . H74C H 0.6408 0.8643 0.4105 0.074 Uiso 1 1 calc R . . C75 C 0.3986(3) 0.8802(2) 0.43343(17) 0.0456(8) Uani 1 1 d . . . H75A H 0.4596 0.9116 0.4330 0.068 Uiso 1 1 calc R . . H75B H 0.3398 0.8881 0.4678 0.068 Uiso 1 1 calc R . . H75C H 0.3694 0.8938 0.3975 0.068 Uiso 1 1 calc R . . C76 C 0.2466(3) 0.7385(2) 0.46962(17) 0.0407(8) Uani 1 1 d . . . H76A H 0.2168 0.7301 0.4355 0.061 Uiso 1 1 calc R . . H76B H 0.2212 0.7885 0.4812 0.061 Uiso 1 1 calc R . . H76C H 0.2208 0.7007 0.5024 0.061 Uiso 1 1 calc R . . C77 C 0.4099(3) 0.58586(19) 0.46328(17) 0.0444(8) Uani 1 1 d . . . H77A H 0.3484 0.5816 0.4974 0.067 Uiso 1 1 calc R . . H77B H 0.4730 0.5528 0.4716 0.067 Uiso 1 1 calc R . . H77C H 0.3867 0.5713 0.4289 0.067 Uiso 1 1 calc R . . C78 C 0.6589(3) 0.6355(2) 0.42267(17) 0.0462(9) Uani 1 1 d . . . H78A H 0.6694 0.6099 0.4607 0.069 Uiso 1 1 calc R . . H78B H 0.7238 0.6637 0.4043 0.069 Uiso 1 1 calc R . . H78C H 0.6495 0.5985 0.3970 0.069 Uiso 1 1 calc R . . Co1 Co 0.23551(4) 0.15693(3) 0.15159(2) 0.03994(12) Uani 1 1 d . . . Co2 Co 0.23704(4) 0.66512(3) 0.18115(2) 0.04337(12) Uani 1 1 d . . . Co3 Co 0.49033(3) 0.73635(2) 0.51108(2) 0.03164(10) Uani 1 1 d . . . O1 O 0.4979(2) 0.38445(14) 0.07739(11) 0.0437(6) Uani 1 1 d . . . O2 O 0.6340(2) 0.19167(14) 0.07553(11) 0.0422(5) Uani 1 1 d . . . O3 O 0.03703(18) 0.33843(13) 0.02387(11) 0.0405(6) Uani 1 1 d . . . O4 O 0.2802(2) 0.44212(14) -0.03116(11) 0.0447(6) Uani 1 1 d . . . O5 O 0.4381(2) 0.85229(14) 0.28033(11) 0.0436(6) Uani 1 1 d . . . O6 O 0.5723(2) 0.66296(14) 0.25702(11) 0.0450(6) Uani 1 1 d . . . O7 O -0.06849(18) 0.81086(13) 0.31625(10) 0.0382(5) Uani 1 1 d . . . O8 O 0.1261(2) 0.89760(14) 0.37727(11) 0.0441(6) Uani 1 1 d . . . O9 O 0.7019(2) 0.94988(14) 0.57644(11) 0.0454(6) Uani 1 1 d . . . O10 O 0.8323(2) 0.75864(14) 0.58039(12) 0.0450(6) Uani 1 1 d . . . O11 O 0.19405(18) 0.89717(13) 0.62544(11) 0.0382(5) Uani 1 1 d . . . O12 O 0.3894(2) 0.97335(13) 0.69438(11) 0.0419(6) Uani 1 1 d . . . S1 S 0.15608(7) 0.21264(4) 0.07981(4) 0.03529(18) Uani 1 1 d . . . S2 S 0.33741(8) 0.06788(5) 0.09742(4) 0.0416(2) Uani 1 1 d . . . S3 S 0.09634(7) 0.69638(5) 0.25172(4) 0.03946(19) Uani 1 1 d . . . S4 S 0.29252(8) 0.55693(5) 0.23429(4) 0.0454(2) Uani 1 1 d . . . S5 S 0.35706(6) 0.77725(4) 0.58131(3) 0.03019(16) Uani 1 1 d . . . S6 S 0.55150(8) 0.63690(5) 0.56938(4) 0.03924(19) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.0336(19) 0.047(2) 0.0301(18) 0.0015(16) 0.0002(15) -0.0085(16) B4 0.048(2) 0.042(2) 0.040(2) 0.0038(17) -0.0045(18) -0.0011(18) B5 0.036(2) 0.044(2) 0.046(2) -0.0084(18) -0.0075(17) -0.0022(17) B6 0.042(2) 0.035(2) 0.039(2) -0.0067(16) -0.0030(16) -0.0127(16) B7 0.053(2) 0.037(2) 0.036(2) -0.0068(16) -0.0087(17) -0.0033(17) B8 0.036(2) 0.048(2) 0.0327(19) -0.0106(16) -0.0067(15) 0.0096(17) B9 0.039(2) 0.052(2) 0.038(2) -0.0072(18) -0.0081(17) 0.0037(18) B10 0.045(2) 0.051(2) 0.036(2) -0.0109(18) -0.0084(17) 0.0073(19) B11 0.049(2) 0.045(2) 0.053(2) -0.0187(19) -0.0105(19) -0.0129(19) B12 0.047(2) 0.048(2) 0.042(2) -0.0147(19) -0.0063(18) -0.0002(19) B13 0.047(2) 0.036(2) 0.037(2) -0.0038(16) -0.0171(17) -0.0125(17) B14 0.031(2) 0.043(2) 0.053(2) 0.0040(18) -0.0093(17) -0.0151(16) B15 0.0318(19) 0.040(2) 0.040(2) -0.0076(16) 0.0040(16) -0.0114(16) B16 0.0303(18) 0.0353(19) 0.039(2) -0.0031(15) -0.0056(15) -0.0152(15) B17 0.040(2) 0.042(2) 0.044(2) -0.0050(17) -0.0132(17) -0.0045(17) B18 0.049(2) 0.033(2) 0.058(3) -0.0096(18) -0.023(2) -0.0092(17) B19 0.052(2) 0.039(2) 0.051(2) 0.0070(18) -0.020(2) -0.0197(19) B20 0.042(2) 0.052(2) 0.046(2) 0.0093(19) -0.0033(18) -0.0291(19) B21 0.042(2) 0.056(3) 0.033(2) 0.0013(18) -0.0050(16) -0.0173(19) B22 0.054(3) 0.039(2) 0.050(2) 0.0192(19) -0.017(2) -0.0220(19) B23 0.048(2) 0.035(2) 0.045(2) 0.0057(17) -0.0076(18) -0.0089(17) B24 0.041(2) 0.046(2) 0.047(2) 0.0034(18) -0.0034(18) -0.0128(18) B25 0.036(2) 0.047(2) 0.036(2) -0.0040(17) -0.0007(16) 0.0003(17) B26 0.038(2) 0.045(2) 0.0278(18) -0.0031(16) -0.0031(15) -0.0001(17) B27 0.044(2) 0.045(2) 0.036(2) 0.0016(17) -0.0045(17) 0.0052(18) B28 0.052(3) 0.042(2) 0.040(2) 0.0013(17) -0.0120(18) -0.0046(19) B29 0.051(3) 0.047(2) 0.051(3) 0.009(2) -0.007(2) -0.015(2) B30 0.043(2) 0.053(3) 0.042(2) 0.0050(19) 0.0004(18) -0.0082(19) B31 0.040(2) 0.048(2) 0.036(2) 0.0001(17) 0.0030(17) -0.0038(18) B32 0.048(2) 0.048(2) 0.044(2) 0.0065(19) -0.0029(19) -0.0057(19) C1 0.0295(16) 0.0288(16) 0.0367(17) 0.0004(13) -0.0046(13) -0.0041(12) C2 0.0327(16) 0.0345(17) 0.0330(16) -0.0027(13) -0.0054(13) -0.0022(13) C3 0.0384(19) 0.046(2) 0.0360(18) 0.0016(15) -0.0080(14) -0.0156(15) C4 0.0332(17) 0.0451(19) 0.0366(17) -0.0024(15) -0.0070(14) -0.0065(14) C5 0.0398(19) 0.0433(19) 0.0385(18) 0.0011(15) -0.0104(15) -0.0146(15) C6 0.0366(18) 0.045(2) 0.0389(18) 0.0056(15) -0.0063(14) -0.0137(15) C7 0.0347(17) 0.0320(17) 0.0348(17) -0.0005(13) -0.0037(13) -0.0042(13) C8 0.0334(18) 0.0395(18) 0.047(2) 0.0022(15) -0.0075(14) -0.0142(14) C9 0.0339(17) 0.0378(18) 0.0349(17) -0.0028(13) -0.0044(13) -0.0199(14) C10 0.0384(19) 0.043(2) 0.053(2) -0.0042(16) -0.0043(16) -0.0197(16) C11 0.0336(18) 0.044(2) 0.050(2) -0.0071(16) -0.0094(15) -0.0197(16) C12 0.0393(19) 0.043(2) 0.053(2) -0.0222(16) -0.0063(16) -0.0094(15) C13 0.0279(15) 0.0353(17) 0.0326(16) 0.0016(13) -0.0061(12) -0.0104(13) C14 0.045(2) 0.0376(18) 0.046(2) 0.0018(15) -0.0150(16) -0.0070(15) C15 0.053(2) 0.044(2) 0.049(2) 0.0127(16) -0.0199(18) -0.0160(17) C16 0.039(2) 0.057(2) 0.043(2) 0.0178(17) 0.0040(16) -0.0121(17) C17 0.0359(18) 0.0390(18) 0.0430(19) 0.0097(15) 0.0003(14) -0.0154(14) C18 0.0428(19) 0.0410(19) 0.0402(19) -0.0064(15) 0.0023(15) -0.0149(15) C19 0.044(2) 0.049(2) 0.0372(18) -0.0032(15) 0.0009(15) -0.0132(16) C20 0.044(2) 0.045(2) 0.0380(19) 0.0076(15) -0.0031(15) -0.0092(16) C21 0.059(2) 0.0407(19) 0.0339(18) 0.0100(15) 0.0015(16) -0.0147(17) C22 0.049(2) 0.050(2) 0.047(2) 0.0042(17) -0.0069(17) -0.0271(18) C23 0.046(2) 0.043(2) 0.049(2) 0.0080(16) 0.0184(17) -0.0018(16) C24 0.046(2) 0.055(2) 0.043(2) -0.0124(17) -0.0011(16) -0.0122(17) C25 0.054(2) 0.056(2) 0.045(2) 0.0111(18) -0.0002(18) -0.0006(19) C26 0.054(2) 0.042(2) 0.042(2) 0.0206(16) -0.0067(17) -0.0163(17) C27 0.0360(17) 0.0344(17) 0.0341(17) -0.0072(13) -0.0029(13) -0.0088(13) C28 0.0355(18) 0.0309(17) 0.0413(18) -0.0067(14) -0.0107(14) -0.0013(13) C29 0.0319(17) 0.0398(18) 0.0422(18) -0.0028(14) -0.0007(14) -0.0113(14) C30 0.044(2) 0.052(2) 0.0331(17) -0.0009(15) -0.0037(15) -0.0009(16) C31 0.0342(17) 0.0376(18) 0.0365(17) -0.0008(14) -0.0002(13) -0.0108(14) C32 0.0296(16) 0.0427(19) 0.0348(17) -0.0040(14) -0.0022(13) -0.0006(14) C33 0.0389(18) 0.0314(16) 0.0430(19) 0.0006(14) -0.0108(15) -0.0019(14) C34 0.0330(17) 0.0409(18) 0.0385(17) -0.0057(14) -0.0073(14) -0.0094(14) C35 0.0378(18) 0.0401(18) 0.0332(17) 0.0037(14) -0.0096(14) -0.0125(14) C36 0.0347(17) 0.0431(19) 0.0439(19) -0.0036(15) -0.0082(14) -0.0142(15) C37 0.0323(17) 0.0436(19) 0.0457(19) 0.0064(15) -0.0111(14) -0.0139(15) C38 0.047(2) 0.0425(19) 0.050(2) -0.0090(16) -0.0227(17) -0.0084(16) C39 0.0397(19) 0.0370(18) 0.047(2) -0.0051(15) -0.0115(15) -0.0005(14) C40 0.043(2) 0.048(2) 0.051(2) -0.0124(17) -0.0026(16) -0.0139(16) C41 0.0374(19) 0.045(2) 0.060(2) -0.0164(17) -0.0092(17) -0.0037(15) C42 0.041(2) 0.066(2) 0.047(2) -0.0240(18) -0.0100(16) -0.0038(18) C43 0.041(2) 0.050(2) 0.044(2) 0.0033(16) -0.0066(16) -0.0034(16) C44 0.044(2) 0.047(2) 0.0406(19) -0.0128(15) -0.0131(15) -0.0039(16) C45 0.0416(19) 0.0422(19) 0.0383(18) -0.0130(15) -0.0033(14) 0.0010(15) C46 0.043(2) 0.044(2) 0.047(2) -0.0136(16) -0.0189(16) 0.0103(16) C47 0.041(2) 0.046(2) 0.048(2) -0.0102(16) -0.0052(16) 0.0100(16) C48 0.046(2) 0.056(2) 0.050(2) 0.0104(18) -0.0191(17) -0.0144(18) C49 0.048(2) 0.0393(19) 0.0434(19) -0.0099(15) -0.0170(16) 0.0018(15) C50 0.048(2) 0.051(2) 0.0404(19) -0.0135(16) -0.0080(16) -0.0105(16) C51 0.050(2) 0.049(2) 0.044(2) -0.0146(16) -0.0112(16) -0.0011(17) C52 0.050(2) 0.062(2) 0.041(2) -0.0194(18) -0.0126(17) 0.0165(18) C53 0.0331(17) 0.0351(17) 0.0378(17) -0.0054(13) -0.0066(13) -0.0029(13) C54 0.0398(18) 0.0373(18) 0.0384(18) -0.0022(14) -0.0048(14) 0.0020(14) C55 0.0402(18) 0.0385(18) 0.0368(17) -0.0124(14) -0.0083(14) -0.0135(14) C56 0.0324(17) 0.0384(18) 0.0466(19) -0.0096(15) -0.0074(14) -0.0042(14) C57 0.0340(17) 0.0400(18) 0.0402(18) -0.0077(14) -0.0028(14) -0.0148(14) C58 0.0391(18) 0.0314(16) 0.0420(18) -0.0111(14) -0.0155(14) -0.0090(13) C59 0.0375(17) 0.0404(17) 0.0271(15) -0.0110(13) -0.0073(13) -0.0069(14) C60 0.0391(19) 0.0412(19) 0.048(2) -0.0185(15) -0.0107(15) -0.0111(15) C61 0.0359(18) 0.0436(19) 0.048(2) -0.0172(16) -0.0102(15) -0.0137(15) C62 0.0390(19) 0.044(2) 0.048(2) -0.0069(15) -0.0154(15) -0.0153(16) C63 0.0385(19) 0.049(2) 0.051(2) -0.0077(16) -0.0180(16) -0.0133(16) C64 0.046(2) 0.046(2) 0.0427(19) -0.0157(15) -0.0143(16) -0.0057(16) C65 0.0366(18) 0.0386(18) 0.0470(19) -0.0202(15) -0.0075(15) -0.0032(14) C66 0.0358(18) 0.048(2) 0.046(2) -0.0277(16) -0.0018(15) -0.0013(15) C67 0.053(2) 0.044(2) 0.0404(19) -0.0239(16) 0.0006(16) -0.0030(17) C68 0.046(2) 0.0368(18) 0.0439(19) -0.0109(15) -0.0085(15) -0.0197(15) C69 0.045(2) 0.0388(18) 0.0389(18) -0.0057(14) -0.0042(15) -0.0097(15) C70 0.051(2) 0.0310(16) 0.0381(18) -0.0065(13) -0.0163(15) -0.0089(14) C71 0.0462(19) 0.0342(17) 0.0392(18) -0.0095(14) -0.0173(15) -0.0051(14) C72 0.0436(19) 0.0322(17) 0.0360(17) -0.0103(13) -0.0108(14) -0.0018(14) C73 0.0435(19) 0.0388(18) 0.0372(18) -0.0100(14) -0.0033(14) -0.0071(15) C74 0.052(2) 0.050(2) 0.045(2) 0.0060(16) -0.0093(17) -0.0182(17) C75 0.049(2) 0.0410(19) 0.047(2) 0.0113(16) -0.0154(16) -0.0108(16) C76 0.0369(18) 0.0393(18) 0.052(2) -0.0111(15) -0.0221(16) 0.0062(14) C77 0.055(2) 0.0382(19) 0.048(2) -0.0151(16) -0.0206(17) -0.0099(16) C78 0.048(2) 0.049(2) 0.046(2) -0.0163(16) -0.0146(16) 0.0084(17) Co1 0.0429(3) 0.0375(2) 0.0359(2) 0.00152(19) -0.00035(19) -0.0095(2) Co2 0.0435(3) 0.0501(3) 0.0350(2) -0.0084(2) -0.0038(2) 0.0006(2) Co3 0.0293(2) 0.0264(2) 0.0405(2) -0.00510(17) -0.00659(17) -0.00737(16) O1 0.0465(14) 0.0472(14) 0.0459(14) -0.0038(11) -0.0237(11) -0.0160(11) O2 0.0388(13) 0.0477(14) 0.0425(13) -0.0116(11) -0.0073(10) -0.0084(10) O3 0.0325(12) 0.0399(13) 0.0487(14) 0.0168(10) -0.0153(10) -0.0135(10) O4 0.0374(13) 0.0531(15) 0.0418(13) 0.0169(11) -0.0107(10) -0.0175(11) O5 0.0373(13) 0.0507(14) 0.0466(14) -0.0172(11) -0.0060(10) -0.0129(11) O6 0.0476(14) 0.0477(14) 0.0459(14) -0.0140(11) -0.0143(11) -0.0130(11) O7 0.0291(12) 0.0465(13) 0.0442(13) -0.0151(11) -0.0145(10) 0.0004(10) O8 0.0401(13) 0.0464(14) 0.0485(14) -0.0184(11) -0.0068(11) -0.0053(11) O9 0.0484(14) 0.0418(14) 0.0517(15) -0.0147(11) -0.0122(12) -0.0162(11) O10 0.0435(14) 0.0429(14) 0.0537(15) -0.0040(11) -0.0171(11) -0.0144(11) O11 0.0334(12) 0.0400(13) 0.0464(13) -0.0196(10) -0.0128(10) 0.0013(10) O12 0.0403(13) 0.0425(13) 0.0498(14) -0.0176(11) -0.0142(11) -0.0110(10) S1 0.0363(4) 0.0288(4) 0.0374(4) -0.0007(3) 0.0004(3) -0.0067(3) S2 0.0491(5) 0.0438(5) 0.0282(4) 0.0015(3) -0.0004(3) -0.0095(4) S3 0.0410(5) 0.0335(4) 0.0418(5) -0.0050(3) -0.0030(4) -0.0027(3) S4 0.0435(5) 0.0485(5) 0.0404(5) -0.0113(4) -0.0015(4) 0.0105(4) S5 0.0280(4) 0.0314(4) 0.0340(4) -0.0061(3) -0.0099(3) -0.0050(3) S6 0.0443(5) 0.0382(4) 0.0332(4) -0.0056(3) -0.0061(3) 0.0073(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 B3 C1 1.701(5) . ? B3 C2 1.721(5) . ? B3 B8 1.737(6) . ? B3 B9 1.751(6) . ? B3 B4 1.771(6) . ? B3 H3D 1.1000 . ? B4 C1 1.726(5) . ? B4 B9 1.772(6) . ? B4 B10 1.790(6) . ? B4 B5 1.798(6) . ? B4 H4D 1.1000 . ? B5 C1 1.727(5) . ? B5 B10 1.768(6) . ? B5 B11 1.773(6) . ? B5 B6 1.781(6) . ? B5 H5D 1.1000 . ? B6 C1 1.710(5) . ? B6 C2 1.719(5) . ? B6 B7 1.747(6) . ? B6 B11 1.767(6) . ? B6 H6D 1.1000 . ? B7 C2 1.688(5) . ? B7 B8 1.777(6) . ? B7 B12 1.787(6) . ? B7 B11 1.789(6) . ? B7 H7D 1.1000 . ? B8 C2 1.698(5) . ? B8 B12 1.749(6) . ? B8 B9 1.759(6) . ? B8 H8D 1.1000 . ? B9 B10 1.761(6) . ? B9 B12 1.776(6) . ? B9 H9D 1.1000 . ? B10 B11 1.806(6) . ? B10 B12 1.823(6) . ? B10 H10D 1.1000 . ? B11 B12 1.783(6) . ? B11 H11D 1.1000 . ? B12 H12D 1.1000 . ? B13 B19 1.679(6) . ? B13 C27 1.713(5) . ? B13 C28 1.727(5) . ? B13 B14 1.730(6) . ? B13 B18 1.747(6) . ? B13 H13D 1.1000 . ? B14 C27 1.723(5) . ? B14 B19 1.751(6) . ? B14 B20 1.786(6) . ? B14 B15 1.792(6) . ? B14 H14D 1.1000 . ? B15 C27 1.707(5) . ? B15 B21 1.756(6) . ? B15 B16 1.773(5) . ? B15 B20 1.775(5) . ? B15 H15D 1.1000 . ? B16 C27 1.698(5) . ? B16 C28 1.742(5) . ? B16 B17 1.755(6) . ? B16 B21 1.756(5) . ? B16 H16D 1.1000 . ? B17 C28 1.710(5) . ? B17 B21 1.768(6) . ? B17 B22 1.779(6) . ? B17 B18 1.783(6) . ? B17 H17D 1.1000 . ? B18 C28 1.672(5) . ? B18 B19 1.754(6) . ? B18 B22 1.814(7) . ? B18 H18D 1.1000 . ? B19 B22 1.774(6) . ? B19 B20 1.788(6) . ? B19 H19D 1.1000 . ? B20 B22 1.774(7) . ? B20 B21 1.802(6) . ? B20 H20D 1.1000 . ? B21 B22 1.763(6) . ? B21 H21D 1.1000 . ? B22 H22D 1.1000 . ? B23 C53 1.689(4) . ? B23 C54 1.730(4) . ? B23 B28 1.770(6) . ? B23 B29 1.783(6) . ? B23 B24 1.809(6) . ? B23 H23D 1.1000 . ? B24 C53 1.659(4) . ? B24 B30 1.760(6) . ? B24 B25 1.766(6) . ? B24 B29 1.840(6) . ? B24 H24D 1.1000 . ? B25 C53 1.718(4) . ? B25 B30 1.768(6) . ? B25 B31 1.803(6) . ? B25 B26 1.811(5) . ? B25 H25D 1.1000 . ? B26 C53 1.728(4) . ? B26 C54 1.739(4) . ? B26 B27 1.752(6) . ? B26 B31 1.800(5) . ? B26 H26D 1.1000 . ? B27 C54 1.699(4) . ? B27 B31 1.750(6) . ? B27 B32 1.765(6) . ? B27 B28 1.796(6) . ? B27 H27D 1.1000 . ? B28 C54 1.677(4) . ? B28 B32 1.760(6) . ? B28 B29 1.767(6) . ? B28 H28D 1.1000 . ? B29 B32 1.739(7) . ? B29 B30 1.740(7) . ? B29 H29D 1.1000 . ? B30 B32 1.771(6) . ? B30 B31 1.775(6) . ? B30 H30D 1.1000 . ? B31 B32 1.762(6) . ? B31 H31D 1.1000 . ? B32 H32D 1.1000 . ? C1 C2 1.682(4) . ? C1 S1 1.788(3) . ? C2 S2 1.768(3) . ? C3 O1 1.228(4) . ? C3 C9 1.451(5) . ? C3 C5 1.500(4) . ? C4 C5 1.350(5) . ? C4 Co1 1.898(3) . ? C4 H4 0.9300 . ? C5 C6 1.455(5) . ? C6 C7 1.328(5) . ? C6 H6 0.9300 . ? C7 C8 1.501(5) . ? C7 S1 1.766(3) . ? C8 O3 1.216(3) . ? C8 C13 1.455(4) . ? C9 O2 1.344(3) . ? C9 C10 1.377(4) . ? C10 C11 1.281(5) . ? C10 H10 0.9300 . ? C11 C12 1.362(5) . ? C11 H11 0.9300 . ? C12 O2 1.401(4) . ? C12 H12 0.9300 . ? C13 O4 1.342(3) . ? C13 C14 1.372(5) . ? C14 C15 1.385(5) . ? C14 H14 0.9300 . ? C15 C16 1.338(5) . ? C15 H15 0.9300 . ? C16 O4 1.338(4) . ? C16 H16 0.9300 . ? C17 C21 1.430(5) . ? C17 C18 1.435(5) . ? C17 C22 1.528(5) . ? C17 Co1 2.150(3) . ? C18 C19 1.437(5) . ? C18 C23 1.478(5) . ? C18 Co1 2.060(3) . ? C19 C20 1.444(5) . ? C19 C24 1.472(5) . ? C19 Co1 2.065(4) . ? C20 C21 1.428(5) . ? C20 C25 1.528(5) . ? C20 Co1 2.032(4) . ? C21 C26 1.487(5) . ? C21 Co1 2.152(3) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.654(5) . ? C27 S3 1.802(3) . ? C28 S4 1.776(3) . ? C29 O5 1.232(3) . ? C29 C35 1.469(5) . ? C29 C31 1.492(5) . ? C30 C31 1.326(5) . ? C30 Co2 1.870(4) . ? C30 H30 0.9300 . ? C31 C32 1.467(5) . ? C32 C33 1.353(5) . ? C32 H32 0.9300 . ? C33 C34 1.496(5) . ? C33 S3 1.799(3) . ? C34 O7 1.254(3) . ? C34 C39 1.499(5) . ? C35 O6 1.346(3) . ? C35 C36 1.372(5) . ? C36 C37 1.357(5) . ? C36 H36 0.9300 . ? C37 C38 1.386(5) . ? C37 H37 0.9300 . ? C38 O6 1.398(4) . ? C38 H38 0.9300 . ? C39 C40 1.340(5) . ? C39 O8 1.343(4) . ? C40 C41 1.414(4) . ? C40 H40 0.9300 . ? C41 C42 1.278(5) . ? C41 H41 0.9300 . ? C42 O8 1.383(4) . ? C42 H42 0.9300 . ? C43 C47 1.358(5) . ? C43 C44 1.420(5) . ? C43 C48 1.489(5) . ? C43 Co2 2.029(4) . ? C44 C45 1.440(5) . ? C44 C49 1.494(5) . ? C44 Co2 2.058(4) . ? C45 C50 1.441(5) . ? C45 C46 1.449(5) . ? C45 Co2 2.160(4) . ? C46 C51 1.466(5) . ? C46 C47 1.490(5) . ? C46 Co2 2.179(4) . ? C47 C52 1.529(5) . ? C47 Co2 2.056(4) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.666(5) . ? C53 S5 1.828(3) . ? C54 S6 1.790(3) . ? C55 O9 1.207(4) . ? C55 C61 1.470(5) . ? C55 C57 1.496(4) . ? C56 C57 1.343(5) . ? C56 Co3 1.895(3) . ? C56 H65 0.9300 . ? C57 C58 1.435(5) . ? C58 C59 1.365(4) . ? C58 H72 0.9300 . ? C59 C60 1.493(5) . ? C59 S5 1.769(3) . ? C60 O11 1.211(4) . ? C60 C65 1.468(4) . ? C61 C62 1.346(4) . ? C61 O10 1.351(4) . ? C62 C63 1.271(5) . ? C62 H62 0.9300 . ? C63 C64 1.340(5) . ? C63 H63 0.9300 . ? C64 O10 1.432(4) . ? C64 H64 0.9256 . ? C65 C66 1.327(5) . ? C65 O12 1.333(4) . ? C66 C67 1.401(5) . ? C66 H66 0.9300 . ? C67 C68 1.276(5) . ? C67 H67 0.9300 . ? C68 O12 1.352(4) . ? C68 H68 0.9300 . ? C69 C70 1.427(5) . ? C69 C74 1.434(5) . ? C69 C73 1.446(5) . ? C69 Co3 2.096(3) . ? C70 C71 1.463(5) . ? C70 C75 1.480(5) . ? C70 Co3 2.092(3) . ? C71 C72 1.375(5) . ? C71 C76 1.488(5) . ? C71 Co3 2.151(3) . ? C72 C73 1.419(5) . ? C72 C77 1.507(4) . ? C72 Co3 2.140(3) . ? C73 C78 1.489(5) . ? C73 Co3 2.064(3) . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? Co1 S1 2.1722(11) . ? Co1 S2 2.2421(11) . ? Co2 S3 2.1724(11) . ? Co2 S4 2.2678(12) . ? Co3 S5 2.1690(10) . ? Co3 S6 2.2458(11) . ? 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 C1 B3 C2 58.88(19) . . ? C1 B3 B8 106.0(3) . . ? C2 B3 B8 58.8(2) . . ? C1 B3 B9 105.6(3) . . ? C2 B3 B9 106.3(3) . . ? B8 B3 B9 60.6(2) . . ? C1 B3 B4 59.6(2) . . ? C2 B3 B4 108.0(3) . . ? B8 B3 B4 109.8(3) . . ? B9 B3 B4 60.4(2) . . ? C1 B3 H3D 123.7 . . ? C2 B3 H3D 122.8 . . ? B8 B3 H3D 121.5 . . ? B9 B3 H3D 122.6 . . ? B4 B3 H3D 120.5 . . ? C1 B4 B3 58.2(2) . . ? C1 B4 B9 103.6(3) . . ? B3 B4 B9 59.2(2) . . ? C1 B4 B10 104.3(3) . . ? B3 B4 B10 106.6(3) . . ? B9 B4 B10 59.2(2) . . ? C1 B4 B5 58.7(2) . . ? B3 B4 B5 106.4(3) . . ? B9 B4 B5 105.7(3) . . ? B10 B4 B5 59.0(2) . . ? C1 B4 H4D 124.8 . . ? B3 B4 H4D 122.4 . . ? B9 B4 H4D 123.5 . . ? B10 B4 H4D 123.0 . . ? B5 B4 H4D 122.7 . . ? C1 B5 B10 105.2(3) . . ? C1 B5 B11 104.8(3) . . ? B10 B5 B11 61.4(2) . . ? C1 B5 B6 58.3(2) . . ? B10 B5 B6 108.6(3) . . ? B11 B5 B6 59.6(2) . . ? C1 B5 B4 58.6(2) . . ? B10 B5 B4 60.3(2) . . ? B11 B5 B4 109.1(3) . . ? B6 B5 B4 107.7(3) . . ? C1 B5 H5D 125.0 . . ? B10 B5 H5D 121.5 . . ? B11 B5 H5D 121.7 . . ? B6 B5 H5D 121.9 . . ? B4 B5 H5D 121.3 . . ? C1 B6 C2 58.74(19) . . ? C1 B6 B7 105.9(3) . . ? C2 B6 B7 58.3(2) . . ? C1 B6 B11 105.8(3) . . ? C2 B6 B11 106.1(3) . . ? B7 B6 B11 61.2(2) . . ? C1 B6 B5 59.3(2) . . ? C2 B6 B5 106.8(3) . . ? B7 B6 B5 109.3(3) . . ? B11 B6 B5 60.0(2) . . ? C1 B6 H6D 123.6 . . ? C2 B6 H6D 123.5 . . ? B7 B6 H6D 121.5 . . ? B11 B6 H6D 122.3 . . ? B5 B6 H6D 121.3 . . ? C2 B7 B6 60.0(2) . . ? C2 B7 B8 58.6(2) . . ? B6 B7 B8 107.3(3) . . ? C2 B7 B12 105.4(3) . . ? B6 B7 B12 107.7(3) . . ? B8 B7 B12 58.8(2) . . ? C2 B7 B11 106.5(3) . . ? B6 B7 B11 60.0(2) . . ? B8 B7 B11 106.5(3) . . ? B12 B7 B11 59.8(2) . . ? C2 B7 H7D 123.2 . . ? B6 B7 H7D 121.4 . . ? B8 B7 H7D 122.9 . . ? B12 B7 H7D 122.7 . . ? B11 B7 H7D 122.3 . . ? C2 B8 B3 60.1(2) . . ? C2 B8 B12 106.6(3) . . ? B3 B8 B12 109.2(3) . . ? C2 B8 B9 106.9(3) . . ? B3 B8 B9 60.1(2) . . ? B12 B8 B9 60.8(2) . . ? C2 B8 B7 58.1(2) . . ? B3 B8 B7 108.1(3) . . ? B12 B8 B7 60.9(2) . . ? B9 B8 B7 109.0(3) . . ? C2 B8 H8D 123.5 . . ? B3 B8 H8D 121.1 . . ? B12 B8 H8D 121.1 . . ? B9 B8 H8D 121.4 . . ? B7 B8 H8D 121.6 . . ? B3 B9 B8 59.3(2) . . ? B3 B9 B10 108.8(3) . . ? B8 B9 B10 109.4(3) . . ? B3 B9 B4 60.4(2) . . ? B8 B9 B4 108.7(3) . . ? B10 B9 B4 60.9(2) . . ? B3 B9 B12 107.4(3) . . ? B8 B9 B12 59.3(2) . . ? B10 B9 B12 62.1(2) . . ? B4 B9 B12 110.3(3) . . ? B3 B9 H9D 122.3 . . ? B8 B9 H9D 121.9 . . ? B10 B9 H9D 120.2 . . ? B4 B9 H9D 120.5 . . ? B12 B9 H9D 121.0 . . ? B9 B10 B5 107.5(3) . . ? B9 B10 B4 59.9(2) . . ? B5 B10 B4 60.7(2) . . ? B9 B10 B11 106.5(3) . . ? B5 B10 B11 59.5(2) . . ? B4 B10 B11 107.9(3) . . ? B9 B10 B12 59.4(2) . . ? B5 B10 B12 106.5(3) . . ? B4 B10 B12 107.4(3) . . ? B11 B10 B12 58.8(2) . . ? B9 B10 H10D 122.4 . . ? B5 B10 H10D 122.0 . . ? B4 B10 H10D 121.3 . . ? B11 B10 H10D 122.5 . . ? B12 B10 H10D 122.8 . . ? B6 B11 B5 60.4(2) . . ? B6 B11 B12 106.9(3) . . ? B5 B11 B12 108.0(3) . . ? B6 B11 B7 58.8(2) . . ? B5 B11 B7 107.7(3) . . ? B12 B11 B7 60.0(2) . . ? B6 B11 B10 107.5(3) . . ? B5 B11 B10 59.2(2) . . ? B12 B11 B10 61.1(2) . . ? B7 B11 B10 108.7(3) . . ? B6 B11 H11D 122.5 . . ? B5 B11 H11D 121.8 . . ? B12 B11 H11D 121.6 . . ? B7 B11 H11D 121.8 . . ? B10 B11 H11D 121.4 . . ? B8 B12 B9 59.9(2) . . ? B8 B12 B11 108.0(3) . . ? B9 B12 B11 106.8(3) . . ? B8 B12 B7 60.3(2) . . ? B9 B12 B7 107.8(3) . . ? B11 B12 B7 60.1(2) . . ? B8 B12 B10 107.0(3) . . ? B9 B12 B10 58.6(2) . . ? B11 B12 B10 60.1(2) . . ? B7 B12 B10 108.0(3) . . ? B8 B12 H12D 121.8 . . ? B9 B12 H12D 122.6 . . ? B11 B12 H12D 121.8 . . ? B7 B12 H12D 121.3 . . ? B10 B12 H12D 122.4 . . ? B19 B13 C27 106.3(3) . . ? B19 B13 C28 105.8(3) . . ? C27 B13 C28 57.47(19) . . ? B19 B13 B14 61.8(3) . . ? C27 B13 B14 60.0(2) . . ? C28 B13 B14 107.4(3) . . ? B19 B13 B18 61.5(3) . . ? C27 B13 B18 104.6(3) . . ? C28 B13 B18 57.5(2) . . ? B14 B13 B18 111.4(3) . . ? B19 B13 H13D 121.6 . . ? C27 B13 H13D 124.4 . . ? C28 B13 H13D 124.3 . . ? B14 B13 H13D 119.4 . . ? B18 B13 H13D 121.6 . . ? C27 B14 B13 59.5(2) . . ? C27 B14 B19 102.8(3) . . ? B13 B14 B19 57.7(2) . . ? C27 B14 B20 104.2(3) . . ? B13 B14 B20 107.5(3) . . ? B19 B14 B20 60.7(2) . . ? C27 B14 B15 58.09(19) . . ? B13 B14 B15 107.6(3) . . ? B19 B14 B15 106.7(3) . . ? B20 B14 B15 59.5(2) . . ? C27 B14 H14D 125.2 . . ? B13 B14 H14D 121.9 . . ? B19 B14 H14D 123.8 . . ? B20 B14 H14D 122.2 . . ? B15 B14 H14D 122.1 . . ? C27 B15 B21 104.5(3) . . ? C27 B15 B16 58.4(2) . . ? B21 B15 B16 59.7(2) . . ? C27 B15 B20 105.4(3) . . ? B21 B15 B20 61.4(2) . . ? B16 B15 B20 109.1(3) . . ? C27 B15 B14 58.9(2) . . ? B21 B15 B14 108.8(3) . . ? B16 B15 B14 108.1(3) . . ? B20 B15 B14 60.1(2) . . ? C27 B15 H15D 124.9 . . ? B21 B15 H15D 122.0 . . ? B16 B15 H15D 121.5 . . ? B20 B15 H15D 121.4 . . ? B14 B15 H15D 121.2 . . ? C27 B16 C28 57.45(19) . . ? C27 B16 B17 104.8(3) . . ? C28 B16 B17 58.5(2) . . ? C27 B16 B21 104.9(3) . . ? C28 B16 B21 105.3(3) . . ? B17 B16 B21 60.5(2) . . ? C27 B16 B15 58.9(2) . . ? C28 B16 B15 105.1(2) . . ? B17 B16 B15 108.0(3) . . ? B21 B16 B15 59.7(2) . . ? C27 B16 H16D 124.4 . . ? C28 B16 H16D 124.2 . . ? B17 B16 H16D 122.1 . . ? B21 B16 H16D 122.8 . . ? B15 B16 H16D 122.1 . . ? C28 B17 B16 60.3(2) . . ? C28 B17 B21 106.1(3) . . ? B16 B17 B21 59.8(2) . . ? C28 B17 B22 105.0(3) . . ? B16 B17 B22 107.6(3) . . ? B21 B17 B22 59.6(2) . . ? C28 B17 B18 57.2(2) . . ? B16 B17 B18 107.9(3) . . ? B21 B17 B18 108.7(3) . . ? B22 B17 B18 61.2(2) . . ? C28 B17 H17D 124.2 . . ? B16 B17 H17D 121.3 . . ? B21 B17 H17D 121.9 . . ? B22 B17 H17D 122.3 . . ? B18 B17 H17D 121.5 . . ? C28 B18 B13 60.6(2) . . ? C28 B18 B19 105.0(3) . . ? B13 B18 B19 57.3(2) . . ? C28 B18 B17 59.2(2) . . ? B13 B18 B17 108.2(3) . . ? B19 B18 B17 107.0(3) . . ? C28 B18 B22 105.0(3) . . ? B13 B18 B22 105.6(3) . . ? B19 B18 B22 59.6(3) . . ? B17 B18 B22 59.3(2) . . ? C28 B18 H18D 123.2 . . ? B13 B18 H18D 122.4 . . ? B19 B18 H18D 123.5 . . ? B17 B18 H18D 121.6 . . ? B22 B18 H18D 123.3 . . ? B13 B19 B14 60.5(2) . . ? B13 B19 B18 61.1(3) . . ? B14 B19 B18 110.1(3) . . ? B13 B19 B22 110.4(3) . . ? B14 B19 B22 108.9(3) . . ? B18 B19 B22 61.9(3) . . ? B13 B19 B20 109.8(3) . . ? B14 B19 B20 60.6(2) . . ? B18 B19 B20 110.3(3) . . ? B22 B19 B20 59.7(3) . . ? B13 B19 H19D 120.4 . . ? B14 B19 H19D 121.1 . . ? B18 B19 H19D 119.8 . . ? B22 B19 H19D 120.8 . . ? B20 B19 H19D 120.9 . . ? B22 B20 B15 106.3(3) . . ? B22 B20 B14 107.3(3) . . ? B15 B20 B14 60.4(2) . . ? B22 B20 B19 59.7(3) . . ? B15 B20 B19 105.8(3) . . ? B14 B20 B19 58.7(2) . . ? B22 B20 B21 59.1(2) . . ? B15 B20 B21 58.8(2) . . ? B14 B20 B21 107.0(3) . . ? B19 B20 B21 105.7(3) . . ? B22 B20 H20D 122.3 . . ? B15 B20 H20D 122.8 . . ? B14 B20 H20D 121.9 . . ? B19 B20 H20D 123.3 . . ? B21 B20 H20D 123.0 . . ? B15 B21 B16 60.7(2) . . ? B15 B21 B22 107.6(3) . . ? B16 B21 B22 108.3(3) . . ? B15 B21 B17 108.2(3) . . ? B16 B21 B17 59.8(2) . . ? B22 B21 B17 60.5(2) . . ? B15 B21 B20 59.8(2) . . ? B16 B21 B20 108.6(3) . . ? B22 B21 B20 59.7(2) . . ? B17 B21 B20 108.4(3) . . ? B15 B21 H21D 121.7 . . ? B16 B21 H21D 121.3 . . ? B22 B21 H21D 121.8 . . ? B17 B21 H21D 121.5 . . ? B20 B21 H21D 121.6 . . ? B21 B22 B20 61.3(2) . . ? B21 B22 B19 108.0(3) . . ? B20 B22 B19 60.5(3) . . ? B21 B22 B17 59.9(2) . . ? B20 B22 B17 109.1(3) . . ? B19 B22 B17 106.2(3) . . ? B21 B22 B18 107.5(3) . . ? B20 B22 B18 108.2(3) . . ? B19 B22 B18 58.5(2) . . ? B17 B22 B18 59.5(2) . . ? B21 B22 H22D 121.4 . . ? B20 B22 H22D 120.4 . . ? B19 B22 H22D 122.8 . . ? B17 B22 H22D 122.1 . . ? B18 B22 H22D 122.5 . . ? C53 B23 C54 58.29(15) . . ? C53 B23 B28 103.7(3) . . ? C54 B23 B28 57.2(2) . . ? C53 B23 B29 103.2(3) . . ? C54 B23 B29 103.5(3) . . ? B28 B23 B29 59.6(2) . . ? C53 B23 B24 56.50(19) . . ? C54 B23 B24 104.7(3) . . ? B28 B23 B24 108.9(3) . . ? B29 B23 B24 61.6(2) . . ? C53 B23 H23D 125.7 . . ? C54 B23 H23D 124.8 . . ? B28 B23 H23D 122.5 . . ? B29 B23 H23D 123.3 . . ? B24 B23 H23D 121.6 . . ? C53 B24 B30 103.7(3) . . ? C53 B24 B25 60.14(19) . . ? B30 B24 B25 60.2(2) . . ? C53 B24 B23 58.11(19) . . ? B30 B24 B23 105.4(3) . . ? B25 B24 B23 109.0(3) . . ? C53 B24 B29 102.0(3) . . ? B30 B24 B29 57.8(3) . . ? B25 B24 B29 106.7(3) . . ? B23 B24 B29 58.5(2) . . ? C53 B24 H24D 125.3 . . ? B30 B24 H24D 123.9 . . ? B25 B24 H24D 120.3 . . ? B23 B24 H24D 122.2 . . ? B29 B24 H24D 124.7 . . ? C53 B25 B24 56.85(19) . . ? C53 B25 B30 100.9(3) . . ? B24 B25 B30 59.7(2) . . ? C53 B25 B31 102.8(2) . . ? B24 B25 B31 108.0(3) . . ? B30 B25 B31 59.6(2) . . ? C53 B25 B26 58.55(17) . . ? B24 B25 B26 107.5(3) . . ? B30 B25 B26 106.5(3) . . ? B31 B25 B26 59.7(2) . . ? C53 B25 H25D 127.1 . . ? B24 B25 H25D 121.6 . . ? B30 B25 H25D 124.0 . . ? B31 B25 H25D 122.6 . . ? B26 B25 H25D 121.6 . . ? C53 B26 C54 57.42(15) . . ? C53 B26 B27 103.4(3) . . ? C54 B26 B27 58.24(19) . . ? C53 B26 B31 102.6(3) . . ? C54 B26 B31 103.6(3) . . ? B27 B26 B31 59.0(2) . . ? C53 B26 B25 58.04(18) . . ? C54 B26 B25 105.3(3) . . ? B27 B26 B25 107.7(3) . . ? B31 B26 B25 59.9(2) . . ? C53 B26 H26D 125.6 . . ? C54 B26 H26D 124.3 . . ? B27 B26 H26D 122.8 . . ? B31 B26 H26D 124.2 . . ? B25 B26 H26D 121.8 . . ? C54 B27 B31 107.4(3) . . ? C54 B27 B26 60.52(18) . . ? B31 B27 B26 61.8(2) . . ? C54 B27 B32 104.1(3) . . ? B31 B27 B32 60.2(2) . . ? B26 B27 B32 109.3(3) . . ? C54 B27 B28 57.26(19) . . ? B31 B27 B28 108.1(3) . . ? B26 B27 B28 108.4(3) . . ? B32 B27 B28 59.3(3) . . ? C54 B27 H27D 124.2 . . ? B31 B27 H27D 120.8 . . ? B26 B27 H27D 119.8 . . ? B32 B27 H27D 122.8 . . ? B28 B27 H27D 122.5 . . ? C54 B28 B32 105.2(3) . . ? C54 B28 B29 106.4(3) . . ? B32 B28 B29 59.1(3) . . ? C54 B28 B23 60.19(19) . . ? B32 B28 B23 107.9(3) . . ? B29 B28 B23 60.6(2) . . ? C54 B28 B27 58.47(19) . . ? B32 B28 B27 59.5(2) . . ? B29 B28 B27 106.9(3) . . ? B23 B28 B27 108.1(3) . . ? C54 B28 H28D 123.5 . . ? B32 B28 H28D 122.9 . . ? B29 B28 H28D 122.4 . . ? B23 B28 H28D 120.8 . . ? B27 B28 H28D 122.3 . . ? B32 B29 B30 61.2(3) . . ? B32 B29 B28 60.3(3) . . ? B30 B29 B28 108.7(3) . . ? B32 B29 B23 108.3(3) . . ? B30 B29 B23 107.4(3) . . ? B28 B29 B23 59.8(2) . . ? B32 B29 B24 108.0(3) . . ? B30 B29 B24 58.8(2) . . ? B28 B29 B24 107.6(3) . . ? B23 B29 B24 59.9(2) . . ? B32 B29 H29D 121.0 . . ? B30 B29 H29D 121.7 . . ? B28 B29 H29D 121.6 . . ? B23 B29 H29D 122.0 . . ? B24 B29 H29D 122.4 . . ? B29 B30 B24 63.4(3) . . ? B29 B30 B25 111.1(3) . . ? B24 B30 B25 60.1(2) . . ? B29 B30 B32 59.3(3) . . ? B24 B30 B32 110.2(3) . . ? B25 B30 B32 109.2(3) . . ? B29 B30 B31 108.5(3) . . ? B24 B30 B31 109.6(3) . . ? B25 B30 B31 61.2(2) . . ? B32 B30 B31 59.6(2) . . ? B29 B30 H30D 120.1 . . ? B24 B30 H30D 119.7 . . ? B25 B30 H30D 120.4 . . ? B32 B30 H30D 121.7 . . ? B31 B30 H30D 121.5 . . ? B27 B31 B32 60.3(2) . . ? B27 B31 B30 107.7(3) . . ? B32 B31 B30 60.1(3) . . ? B27 B31 B26 59.1(2) . . ? B32 B31 B26 107.3(3) . . ? B30 B31 B26 106.8(3) . . ? B27 B31 B25 108.0(3) . . ? B32 B31 B25 108.1(3) . . ? B30 B31 B25 59.2(2) . . ? B26 B31 B25 60.4(2) . . ? B27 B31 H31D 121.8 . . ? B32 B31 H31D 121.6 . . ? B30 B31 H31D 122.4 . . ? B26 B31 H31D 122.5 . . ? B25 B31 H31D 121.6 . . ? B29 B32 B28 60.6(3) . . ? B29 B32 B31 109.2(3) . . ? B28 B32 B31 109.2(3) . . ? B29 B32 B27 109.5(3) . . ? B28 B32 B27 61.2(2) . . ? B31 B32 B27 59.5(2) . . ? B29 B32 B30 59.4(3) . . ? B28 B32 B30 107.6(3) . . ? B31 B32 B30 60.3(2) . . ? B27 B32 B30 107.2(3) . . ? B29 B32 H32D 120.9 . . ? B28 B32 H32D 121.0 . . ? B31 B32 H32D 121.1 . . ? B27 B32 H32D 121.4 . . ? B30 B32 H32D 122.7 . . ? C2 C1 B3 61.1(2) . . ? C2 C1 B6 60.9(2) . . ? B3 C1 B6 112.6(3) . . ? C2 C1 B4 111.9(2) . . ? B3 C1 B4 62.2(2) . . ? B6 C1 B4 114.4(3) . . ? C2 C1 B5 111.0(2) . . ? B3 C1 B5 112.9(3) . . ? B6 C1 B5 62.4(2) . . ? B4 C1 B5 62.8(2) . . ? C2 C1 S1 115.6(2) . . ? B3 C1 S1 120.0(2) . . ? B6 C1 S1 113.9(2) . . ? B4 C1 S1 123.8(2) . . ? B5 C1 S1 121.2(2) . . ? C1 C2 B7 110.0(3) . . ? C1 C2 B8 108.7(2) . . ? B7 C2 B8 63.3(2) . . ? C1 C2 B6 60.4(2) . . ? B7 C2 B6 61.7(2) . . ? B8 C2 B6 112.4(3) . . ? C1 C2 B3 60.0(2) . . ? B7 C2 B3 113.2(3) . . ? B8 C2 B3 61.1(2) . . ? B6 C2 B3 111.2(3) . . ? C1 C2 S2 117.4(2) . . ? B7 C2 S2 122.3(2) . . ? B8 C2 S2 123.7(2) . . ? B6 C2 S2 117.6(2) . . ? B3 C2 S2 118.1(2) . . ? O1 C3 C9 122.6(3) . . ? O1 C3 C5 119.2(3) . . ? C9 C3 C5 118.1(3) . . ? C5 C4 Co1 130.1(3) . . ? C5 C4 H4 114.9 . . ? Co1 C4 H4 114.9 . . ? C4 C5 C6 125.1(3) . . ? C4 C5 C3 122.1(3) . . ? C6 C5 C3 112.4(3) . . ? C7 C6 C5 129.1(3) . . ? C7 C6 H6 115.4 . . ? C5 C6 H6 115.4 . . ? C6 C7 C8 124.8(3) . . ? C6 C7 S1 122.6(3) . . ? C8 C7 S1 112.4(2) . . ? O3 C8 C13 118.2(3) . . ? O3 C8 C7 120.0(3) . . ? C13 C8 C7 121.9(3) . . ? O2 C9 C10 106.7(3) . . ? O2 C9 C3 137.0(3) . . ? C10 C9 C3 115.9(3) . . ? C11 C10 C9 108.4(3) . . ? C11 C10 H10 125.8 . . ? C9 C10 H10 125.8 . . ? C10 C11 C12 112.3(3) . . ? C10 C11 H11 123.8 . . ? C12 C11 H11 123.8 . . ? C11 C12 O2 103.4(3) . . ? C11 C12 H12 128.3 . . ? O2 C12 H12 128.3 . . ? O4 C13 C14 109.5(3) . . ? O4 C13 C8 123.3(3) . . ? C14 C13 C8 126.9(3) . . ? C13 C14 C15 105.4(3) . . ? C13 C14 H14 127.3 . . ? C15 C14 H14 127.3 . . ? C16 C15 C14 107.5(3) . . ? C16 C15 H15 126.3 . . ? C14 C15 H15 126.3 . . ? C15 C16 O4 110.2(3) . . ? C15 C16 H16 124.9 . . ? O4 C16 H16 124.9 . . ? C21 C17 C18 110.8(3) . . ? C21 C17 C22 124.8(3) . . ? C18 C17 C22 124.3(3) . . ? C21 C17 Co1 70.68(19) . . ? C18 C17 Co1 66.71(19) . . ? C22 C17 Co1 127.8(2) . . ? C17 C18 C19 106.4(3) . . ? C17 C18 C23 128.9(4) . . ? C19 C18 C23 124.3(3) . . ? C17 C18 Co1 73.5(2) . . ? C19 C18 Co1 69.8(2) . . ? C23 C18 Co1 127.3(2) . . ? C18 C19 C20 107.0(3) . . ? C18 C19 C24 123.7(3) . . ? C20 C19 C24 129.1(4) . . ? C18 C19 Co1 69.4(2) . . ? C20 C19 Co1 68.2(2) . . ? C24 C19 Co1 131.3(3) . . ? C21 C20 C19 110.0(3) . . ? C21 C20 C25 123.9(3) . . ? C19 C20 C25 125.5(3) . . ? C21 C20 Co1 74.6(2) . . ? C19 C20 Co1 70.6(2) . . ? C25 C20 Co1 128.3(3) . . ? C20 C21 C17 105.3(3) . . ? C20 C21 C26 129.8(4) . . ? C17 C21 C26 124.9(4) . . ? C20 C21 Co1 65.58(19) . . ? C17 C21 Co1 70.49(18) . . ? C26 C21 Co1 130.1(3) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 B16 62.6(2) . . ? C28 C27 B15 112.3(3) . . ? B16 C27 B15 62.8(2) . . ? C28 C27 B13 61.7(2) . . ? B16 C27 B13 114.5(3) . . ? B15 C27 B13 112.5(3) . . ? C28 C27 B14 111.2(3) . . ? B16 C27 B14 115.1(3) . . ? B15 C27 B14 63.0(2) . . ? B13 C27 B14 60.5(2) . . ? C28 C27 S3 115.7(2) . . ? B16 C27 S3 119.2(2) . . ? B15 C27 S3 124.2(2) . . ? B13 C27 S3 114.2(2) . . ? B14 C27 S3 119.5(2) . . ? C27 C28 B18 110.8(3) . . ? C27 C28 B17 108.8(3) . . ? B18 C28 B17 63.6(2) . . ? C27 C28 B13 60.9(2) . . ? B18 C28 B13 61.8(2) . . ? B17 C28 B13 112.6(3) . . ? C27 C28 B16 59.9(2) . . ? B18 C28 B16 113.8(3) . . ? B17 C28 B16 61.1(2) . . ? B13 C28 B16 111.6(3) . . ? C27 C28 S4 118.0(2) . . ? B18 C28 S4 121.3(2) . . ? B17 C28 S4 122.6(2) . . ? B13 C28 S4 118.1(2) . . ? B16 C28 S4 117.8(2) . . ? O5 C29 C35 120.9(3) . . ? O5 C29 C31 121.3(3) . . ? C35 C29 C31 117.8(3) . . ? C31 C30 Co2 132.7(3) . . ? C31 C30 H30 113.6 . . ? Co2 C30 H30 113.6 . . ? C30 C31 C32 124.6(3) . . ? C30 C31 C29 121.9(3) . . ? C32 C31 C29 113.1(3) . . ? C33 C32 C31 130.6(3) . . ? C33 C32 H32 114.7 . . ? C31 C32 H32 114.7 . . ? C32 C33 C34 120.7(3) . . ? C32 C33 S3 119.3(3) . . ? C34 C33 S3 119.9(2) . . ? O7 C34 C33 117.1(3) . . ? O7 C34 C39 113.0(3) . . ? C33 C34 C39 129.4(3) . . ? O6 C35 C36 109.6(3) . . ? O6 C35 C29 135.4(3) . . ? C36 C35 C29 114.8(3) . . ? C37 C36 C35 107.4(3) . . ? C37 C36 H36 126.3 . . ? C35 C36 H36 126.3 . . ? C36 C37 C38 108.8(3) . . ? C36 C37 H37 125.6 . . ? C38 C37 H37 125.6 . . ? C37 C38 O6 106.5(3) . . ? C37 C38 H38 126.8 . . ? O6 C38 H38 126.8 . . ? C40 C39 O8 109.7(3) . . ? C40 C39 C34 129.9(3) . . ? O8 C39 C34 120.4(3) . . ? C39 C40 C41 105.7(3) . . ? C39 C40 H40 127.1 . . ? C41 C40 H40 127.1 . . ? C42 C41 C40 108.1(3) . . ? C42 C41 H41 125.9 . . ? C40 C41 H41 125.9 . . ? C41 C42 O8 109.9(3) . . ? C41 C42 H42 125.0 . . ? O8 C42 H42 125.0 . . ? C47 C43 C44 108.6(3) . . ? C47 C43 C48 126.0(4) . . ? C44 C43 C48 125.2(4) . . ? C47 C43 Co2 71.7(2) . . ? C44 C43 Co2 70.8(2) . . ? C48 C43 Co2 127.5(3) . . ? C43 C44 C45 108.5(3) . . ? C43 C44 C49 125.9(3) . . ? C45 C44 C49 125.4(3) . . ? C43 C44 Co2 68.6(2) . . ? C45 C44 Co2 73.9(2) . . ? C49 C44 Co2 127.0(2) . . ? C44 C45 C50 125.1(3) . . ? C44 C45 C46 108.3(3) . . ? C50 C45 C46 126.6(3) . . ? C44 C45 Co2 66.3(2) . . ? C50 C45 Co2 130.3(3) . . ? C46 C45 Co2 71.2(2) . . ? C45 C46 C51 126.9(3) . . ? C45 C46 C47 103.7(3) . . ? C51 C46 C47 129.3(3) . . ? C45 C46 Co2 69.8(2) . . ? C51 C46 Co2 130.3(3) . . ? C47 C46 Co2 65.04(19) . . ? C43 C47 C46 110.8(3) . . ? C43 C47 C52 130.9(4) . . ? C46 C47 C52 118.3(3) . . ? C43 C47 Co2 69.5(2) . . ? C46 C47 Co2 73.9(2) . . ? C52 C47 Co2 123.6(3) . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C46 C51 H51A 109.5 . . ? C46 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C46 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C47 C52 H52A 109.5 . . ? C47 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C47 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? B24 C53 C54 114.9(2) . . ? B24 C53 B23 65.4(2) . . ? C54 C53 B23 62.09(17) . . ? B24 C53 B25 63.0(2) . . ? C54 C53 B25 113.0(2) . . ? B23 C53 B25 117.2(2) . . ? B24 C53 B26 116.8(2) . . ? C54 C53 B26 61.64(17) . . ? B23 C53 B26 116.1(2) . . ? B25 C53 B26 63.41(18) . . ? B24 C53 S5 120.13(19) . . ? C54 C53 S5 113.3(2) . . ? B23 C53 S5 111.89(18) . . ? B25 C53 S5 123.61(19) . . ? B26 C53 S5 116.21(18) . . ? C53 C54 B28 109.0(2) . . ? C53 C54 B27 108.5(2) . . ? B28 C54 B27 64.3(2) . . ? C53 C54 B23 59.62(16) . . ? B28 C54 B23 62.6(2) . . ? B27 C54 B23 114.7(2) . . ? C53 C54 B26 60.94(16) . . ? B28 C54 B26 114.7(2) . . ? B27 C54 B26 61.23(19) . . ? B23 C54 B26 113.3(2) . . ? C53 C54 S6 119.2(2) . . ? B28 C54 S6 121.5(2) . . ? B27 C54 S6 122.2(2) . . ? B23 C54 S6 116.6(2) . . ? B26 C54 S6 116.7(2) . . ? O9 C55 C61 118.0(3) . . ? O9 C55 C57 121.6(3) . . ? C61 C55 C57 119.8(3) . . ? C57 C56 Co3 130.7(3) . . ? C57 C56 H65 114.7 . . ? Co3 C56 H65 114.7 . . ? C56 C57 C58 125.5(3) . . ? C56 C57 C55 121.0(3) . . ? C58 C57 C55 113.2(3) . . ? C59 C58 C57 128.7(3) . . ? C59 C58 H72 115.7 . . ? C57 C58 H72 115.7 . . ? C58 C59 C60 125.2(3) . . ? C58 C59 S5 121.7(2) . . ? C60 C59 S5 112.6(2) . . ? O11 C60 C65 118.9(3) . . ? O11 C60 C59 121.1(3) . . ? C65 C60 C59 119.7(3) . . ? C62 C61 O10 107.3(3) . . ? C62 C61 C55 117.2(3) . . ? O10 C61 C55 135.3(3) . . ? C63 C62 C61 110.9(3) . . ? C63 C62 H62 124.6 . . ? C61 C62 H62 124.6 . . ? C62 C63 C64 110.6(3) . . ? C62 C63 H63 124.7 . . ? C64 C63 H63 124.7 . . ? C63 C64 O10 105.2(3) . . ? C63 C64 H64 127.1 . . ? O10 C64 H64 127.6 . . ? C66 C65 O12 110.0(3) . . ? C66 C65 C60 124.0(3) . . ? O12 C65 C60 126.0(3) . . ? C65 C66 C67 107.5(3) . . ? C65 C66 H66 126.3 . . ? C67 C66 H66 126.3 . . ? C68 C67 C66 104.4(3) . . ? C68 C67 H67 127.8 . . ? C66 C67 H67 127.8 . . ? C67 C68 O12 114.0(3) . . ? C67 C68 H68 123.0 . . ? O12 C68 H68 123.0 . . ? C70 C69 C74 127.3(3) . . ? C70 C69 C73 105.9(3) . . ? C74 C69 C73 126.6(3) . . ? C70 C69 Co3 69.94(19) . . ? C74 C69 Co3 129.7(3) . . ? C73 C69 Co3 68.47(19) . . ? C69 C70 C71 107.8(3) . . ? C69 C70 C75 125.3(3) . . ? C71 C70 C75 126.9(3) . . ? C69 C70 Co3 70.2(2) . . ? C71 C70 Co3 72.00(19) . . ? C75 C70 Co3 124.9(2) . . ? C72 C71 C70 108.4(3) . . ? C72 C71 C76 128.5(3) . . ? C70 C71 C76 123.0(3) . . ? C72 C71 Co3 70.90(19) . . ? C70 C71 Co3 67.70(18) . . ? C76 C71 Co3 128.5(2) . . ? C71 C72 C73 108.7(3) . . ? C71 C72 C77 126.6(3) . . ? C73 C72 C77 124.6(3) . . ? C71 C72 Co3 71.71(18) . . ? C73 C72 Co3 67.38(18) . . ? C77 C72 Co3 128.0(2) . . ? C72 C73 C69 109.1(3) . . ? C72 C73 C78 125.4(3) . . ? C69 C73 C78 125.5(3) . . ? C72 C73 Co3 73.20(19) . . ? C69 C73 Co3 70.84(19) . . ? C78 C73 Co3 124.4(3) . . ? C69 C74 H74A 109.5 . . ? C69 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C69 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C70 C75 H75A 109.5 . . ? C70 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C70 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C71 C76 H76A 109.5 . . ? C71 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C71 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C72 C77 H77A 109.5 . . ? C72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C4 Co1 C20 105.21(15) . . ? C4 Co1 C18 108.24(14) . . ? C20 Co1 C18 68.95(15) . . ? C4 Co1 C19 86.69(14) . . ? C20 Co1 C19 41.26(15) . . ? C18 Co1 C19 40.78(15) . . ? C4 Co1 C17 147.92(14) . . ? C20 Co1 C17 65.72(14) . . ? C18 Co1 C17 39.80(13) . . ? C19 Co1 C17 66.11(14) . . ? C4 Co1 C21 144.79(15) . . ? C20 Co1 C21 39.78(15) . . ? C18 Co1 C21 68.07(14) . . ? C19 Co1 C21 67.80(14) . . ? C17 Co1 C21 38.83(14) . . ? C4 Co1 S1 95.83(11) . . ? C20 Co1 S1 156.94(10) . . ? C18 Co1 S1 95.80(11) . . ? C19 Co1 S1 133.33(11) . . ? C17 Co1 S1 91.42(10) . . ? C21 Co1 S1 119.26(11) . . ? C4 Co1 S2 84.81(11) . . ? C20 Co1 S2 95.66(11) . . ? C18 Co1 S2 161.71(10) . . ? C19 Co1 S2 131.03(11) . . ? C17 Co1 S2 125.59(10) . . ? C21 Co1 S2 93.83(11) . . ? S1 Co1 S2 95.53(4) . . ? C30 Co2 C43 88.90(11) . . ? C30 Co2 C47 104.83(11) . . ? C43 Co2 C47 38.82(15) . . ? C30 Co2 C44 111.74(11) . . ? C43 Co2 C44 40.65(15) . . ? C47 Co2 C44 66.52(14) . . ? C30 Co2 C45 151.51(11) . . ? C43 Co2 C45 67.18(15) . . ? C47 Co2 C45 66.44(14) . . ? C44 Co2 C45 39.81(14) . . ? C30 Co2 S3 95.35(11) . . ? C43 Co2 S3 133.30(11) . . ? C47 Co2 S3 157.15(11) . . ? C44 Co2 S3 96.28(11) . . ? C45 Co2 S3 90.71(10) . . ? C30 Co2 C46 145.09(11) . . ? C43 Co2 C46 67.63(15) . . ? C47 Co2 C46 41.05(15) . . ? C44 Co2 C46 67.02(14) . . ? C45 Co2 C46 39.01(12) . . ? S3 Co2 C46 119.56(11) . . ? C30 Co2 S4 83.71(11) . . ? C43 Co2 S4 131.76(11) . . ? C47 Co2 S4 97.82(11) . . ? C44 Co2 S4 159.89(10) . . ? C45 Co2 S4 123.53(10) . . ? S3 Co2 S4 94.90(4) . . ? C46 Co2 S4 92.92(10) . . ? C56 Co3 C73 107.59(15) . . ? C56 Co3 C70 107.18(14) . . ? C73 Co3 C70 66.98(14) . . ? C56 Co3 C69 87.17(14) . . ? C73 Co3 C69 40.69(13) . . ? C70 Co3 C69 39.86(14) . . ? C56 Co3 C72 146.98(14) . . ? C73 Co3 C72 39.41(13) . . ? C70 Co3 C72 65.91(13) . . ? C69 Co3 C72 66.88(13) . . ? C56 Co3 C71 147.48(14) . . ? C73 Co3 C71 65.18(14) . . ? C70 Co3 C71 40.30(13) . . ? C69 Co3 C71 66.71(14) . . ? C72 Co3 C71 37.39(13) . . ? C56 Co3 S5 95.46(11) . . ? C73 Co3 S5 155.65(10) . . ? C70 Co3 S5 99.20(10) . . ? C69 Co3 S5 136.38(10) . . ? C72 Co3 S5 117.33(10) . . ? C71 Co3 S5 91.16(10) . . ? C56 Co3 S6 85.32(11) . . ? C73 Co3 S6 94.29(11) . . ? C70 Co3 S6 159.70(9) . . ? C69 Co3 S6 128.22(10) . . ? C72 Co3 S6 94.81(10) . . ? C71 Co3 S6 125.77(9) . . ? S5 Co3 S6 95.35(4) . . ? C9 O2 C12 108.90(19) . . ? C16 O4 C13 106.9(2) . . ? C35 O6 C38 107.6(2) . . ? C39 O8 C42 106.1(2) . . ? C61 O10 C64 106.0(3) . . ? C65 O12 C68 104.1(3) . . ? C7 S1 C1 102.14(14) . . ? C7 S1 Co1 111.45(11) . . ? C1 S1 Co1 106.61(10) . . ? C2 S2 Co1 104.56(10) . . ? C33 S3 C27 101.74(15) . . ? C33 S3 Co2 112.60(11) . . ? C27 S3 Co2 106.75(10) . . ? C28 S4 Co2 104.01(10) . . ? C59 S5 C53 101.87(15) . . ? C59 S5 Co3 111.76(11) . . ? C53 S5 Co3 107.83(11) . . ? C54 S6 Co3 104.16(12) . . ? 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 C2 B3 B4 C1 34.9(2) . . . . ? B8 B3 B4 C1 97.4(3) . . . . ? B9 B3 B4 C1 133.8(3) . . . . ? C1 B3 B4 B9 -133.8(3) . . . . ? C2 B3 B4 B9 -98.9(3) . . . . ? B8 B3 B4 B9 -36.4(3) . . . . ? C1 B3 B4 B10 -96.8(3) . . . . ? C2 B3 B4 B10 -61.9(3) . . . . ? B8 B3 B4 B10 0.6(4) . . . . ? B9 B3 B4 B10 37.0(3) . . . . ? C1 B3 B4 B5 -34.9(3) . . . . ? C2 B3 B4 B5 -0.1(4) . . . . ? B8 B3 B4 B5 62.4(3) . . . . ? B9 B3 B4 B5 98.8(3) . . . . ? B3 B4 B5 C1 34.7(2) . . . . ? B9 B4 B5 C1 96.6(3) . . . . ? B10 B4 B5 C1 134.6(3) . . . . ? C1 B4 B5 B10 -134.6(3) . . . . ? B3 B4 B5 B10 -99.9(3) . . . . ? B9 B4 B5 B10 -38.0(3) . . . . ? C1 B4 B5 B11 -96.0(3) . . . . ? B3 B4 B5 B11 -61.3(4) . . . . ? B9 B4 B5 B11 0.6(4) . . . . ? B10 B4 B5 B11 38.6(3) . . . . ? C1 B4 B5 B6 -32.9(3) . . . . ? B3 B4 B5 B6 1.9(4) . . . . ? B9 B4 B5 B6 63.8(3) . . . . ? B10 B4 B5 B6 101.7(3) . . . . ? B10 B5 B6 C1 96.7(3) . . . . ? B11 B5 B6 C1 135.2(3) . . . . ? B4 B5 B6 C1 33.0(3) . . . . ? C1 B5 B6 C2 -35.9(2) . . . . ? B10 B5 B6 C2 60.8(3) . . . . ? B11 B5 B6 C2 99.2(3) . . . . ? B4 B5 B6 C2 -3.0(4) . . . . ? C1 B5 B6 B7 -97.5(3) . . . . ? B10 B5 B6 B7 -0.8(4) . . . . ? B11 B5 B6 B7 37.6(3) . . . . ? B4 B5 B6 B7 -64.6(3) . . . . ? C1 B5 B6 B11 -135.2(3) . . . . ? B10 B5 B6 B11 -38.4(3) . . . . ? B4 B5 B6 B11 -102.2(3) . . . . ? C1 B6 B7 C2 35.8(2) . . . . ? B11 B6 B7 C2 135.4(3) . . . . ? B5 B6 B7 C2 98.3(3) . . . . ? C1 B6 B7 B8 -0.1(4) . . . . ? C2 B6 B7 B8 -35.9(2) . . . . ? B11 B6 B7 B8 99.4(3) . . . . ? B5 B6 B7 B8 62.3(3) . . . . ? C1 B6 B7 B12 -62.0(3) . . . . ? C2 B6 B7 B12 -97.9(3) . . . . ? B11 B6 B7 B12 37.5(3) . . . . ? B5 B6 B7 B12 0.4(4) . . . . ? C1 B6 B7 B11 -99.5(3) . . . . ? C2 B6 B7 B11 -135.4(3) . . . . ? B5 B6 B7 B11 -37.1(3) . . . . ? C1 B3 B8 C2 -36.7(2) . . . . ? B9 B3 B8 C2 -135.8(3) . . . . ? B4 B3 B8 C2 -99.5(3) . . . . ? C1 B3 B8 B12 61.9(3) . . . . ? C2 B3 B8 B12 98.6(3) . . . . ? B9 B3 B8 B12 -37.3(3) . . . . ? B4 B3 B8 B12 -0.9(4) . . . . ? C1 B3 B8 B9 99.1(3) . . . . ? C2 B3 B8 B9 135.8(3) . . . . ? B4 B3 B8 B9 36.3(3) . . . . ? C1 B3 B8 B7 -2.8(3) . . . . ? C2 B3 B8 B7 33.9(2) . . . . ? B9 B3 B8 B7 -101.9(3) . . . . ? B4 B3 B8 B7 -65.6(3) . . . . ? B6 B7 B8 C2 36.6(2) . . . . ? B12 B7 B8 C2 137.1(3) . . . . ? B11 B7 B8 C2 99.5(3) . . . . ? C2 B7 B8 B3 -34.8(3) . . . . ? B6 B7 B8 B3 1.8(4) . . . . ? B12 B7 B8 B3 102.3(3) . . . . ? B11 B7 B8 B3 64.8(3) . . . . ? C2 B7 B8 B12 -137.1(3) . . . . ? B6 B7 B8 B12 -100.5(3) . . . . ? B11 B7 B8 B12 -37.6(3) . . . . ? C2 B7 B8 B9 -98.5(3) . . . . ? B6 B7 B8 B9 -62.0(3) . . . . ? B12 B7 B8 B9 38.6(3) . . . . ? B11 B7 B8 B9 1.0(4) . . . . ? C1 B3 B9 B8 -99.9(3) . . . . ? C2 B3 B9 B8 -38.4(3) . . . . ? B4 B3 B9 B8 -140.1(3) . . . . ? C1 B3 B9 B10 2.0(4) . . . . ? C2 B3 B9 B10 63.5(3) . . . . ? B8 B3 B9 B10 101.8(3) . . . . ? B4 B3 B9 B10 -38.3(3) . . . . ? C1 B3 B9 B4 40.3(3) . . . . ? C2 B3 B9 B4 101.7(3) . . . . ? B8 B3 B9 B4 140.1(3) . . . . ? C1 B3 B9 B12 -63.7(3) . . . . ? C2 B3 B9 B12 -2.2(4) . . . . ? B8 B3 B9 B12 36.2(3) . . . . ? B4 B3 B9 B12 -104.0(3) . . . . ? C2 B8 B9 B3 39.1(3) . . . . ? B12 B8 B9 B3 139.1(3) . . . . ? B7 B8 B9 B3 100.5(3) . . . . ? C2 B8 B9 B10 -61.7(4) . . . . ? B3 B8 B9 B10 -100.9(3) . . . . ? B12 B8 B9 B10 38.2(3) . . . . ? B7 B8 B9 B10 -0.4(4) . . . . ? C2 B8 B9 B4 3.1(4) . . . . ? B3 B8 B9 B4 -36.0(3) . . . . ? B12 B8 B9 B4 103.0(3) . . . . ? B7 B8 B9 B4 64.4(4) . . . . ? C2 B8 B9 B12 -99.9(3) . . . . ? B3 B8 B9 B12 -139.1(3) . . . . ? B7 B8 B9 B12 -38.6(3) . . . . ? C1 B4 B9 B3 -39.2(3) . . . . ? B10 B4 B9 B3 -137.8(3) . . . . ? B5 B4 B9 B3 -100.0(3) . . . . ? C1 B4 B9 B8 -3.5(4) . . . . ? B3 B4 B9 B8 35.6(3) . . . . ? B10 B4 B9 B8 -102.2(3) . . . . ? B5 B4 B9 B8 -64.4(4) . . . . ? C1 B4 B9 B10 98.7(3) . . . . ? B3 B4 B9 B10 137.8(3) . . . . ? B5 B4 B9 B10 37.9(3) . . . . ? C1 B4 B9 B12 59.8(4) . . . . ? B3 B4 B9 B12 98.9(3) . . . . ? B10 B4 B9 B12 -38.9(3) . . . . ? B5 B4 B9 B12 -1.0(4) . . . . ? B3 B9 B10 B5 -1.0(4) . . . . ? B8 B9 B10 B5 62.1(4) . . . . ? B4 B9 B10 B5 -39.1(3) . . . . ? B12 B9 B10 B5 99.1(3) . . . . ? B3 B9 B10 B4 38.0(3) . . . . ? B8 B9 B10 B4 101.2(3) . . . . ? B12 B9 B10 B4 138.2(3) . . . . ? B3 B9 B10 B11 -63.5(4) . . . . ? B8 B9 B10 B11 -0.3(4) . . . . ? B4 B9 B10 B11 -101.5(3) . . . . ? B12 B9 B10 B11 36.7(3) . . . . ? B3 B9 B10 B12 -100.1(3) . . . . ? B8 B9 B10 B12 -37.0(3) . . . . ? B4 B9 B10 B12 -138.2(3) . . . . ? C1 B5 B10 B9 -0.3(4) . . . . ? B11 B5 B10 B9 -99.2(3) . . . . ? B6 B5 B10 B9 -61.5(4) . . . . ? B4 B5 B10 B9 38.7(3) . . . . ? C1 B5 B10 B4 -39.0(2) . . . . ? B11 B5 B10 B4 -137.8(3) . . . . ? B6 B5 B10 B4 -100.2(3) . . . . ? C1 B5 B10 B11 98.8(3) . . . . ? B6 B5 B10 B11 37.7(3) . . . . ? B4 B5 B10 B11 137.8(3) . . . . ? C1 B5 B10 B12 62.0(3) . . . . ? B11 B5 B10 B12 -36.8(3) . . . . ? B6 B5 B10 B12 0.9(4) . . . . ? B4 B5 B10 B12 101.0(3) . . . . ? C1 B4 B10 B9 -97.6(3) . . . . ? B3 B4 B10 B9 -37.0(3) . . . . ? B5 B4 B10 B9 -136.4(3) . . . . ? C1 B4 B10 B5 38.9(3) . . . . ? B3 B4 B10 B5 99.4(3) . . . . ? B9 B4 B10 B5 136.4(3) . . . . ? C1 B4 B10 B11 1.5(4) . . . . ? B3 B4 B10 B11 62.0(3) . . . . ? B9 B4 B10 B11 99.0(3) . . . . ? B5 B4 B10 B11 -37.4(3) . . . . ? C1 B4 B10 B12 -60.6(3) . . . . ? B3 B4 B10 B12 0.0(4) . . . . ? B9 B4 B10 B12 37.0(3) . . . . ? B5 B4 B10 B12 -99.5(3) . . . . ? C1 B6 B11 B5 -39.0(3) . . . . ? C2 B6 B11 B5 -100.4(3) . . . . ? B7 B6 B11 B5 -138.9(3) . . . . ? C1 B6 B11 B12 62.4(4) . . . . ? C2 B6 B11 B12 1.1(4) . . . . ? B7 B6 B11 B12 -37.4(3) . . . . ? B5 B6 B11 B12 101.4(3) . . . . ? C1 B6 B11 B7 99.8(3) . . . . ? C2 B6 B11 B7 38.5(3) . . . . ? B5 B6 B11 B7 138.9(3) . . . . ? C1 B6 B11 B10 -1.8(4) . . . . ? C2 B6 B11 B10 -63.2(3) . . . . ? B7 B6 B11 B10 -101.6(3) . . . . ? B5 B6 B11 B10 37.2(3) . . . . ? C1 B5 B11 B6 38.4(2) . . . . ? B10 B5 B11 B6 137.8(3) . . . . ? B4 B5 B11 B6 99.7(3) . . . . ? C1 B5 B11 B12 -61.3(4) . . . . ? B10 B5 B11 B12 38.2(3) . . . . ? B6 B5 B11 B12 -99.7(3) . . . . ? B4 B5 B11 B12 0.1(4) . . . . ? C1 B5 B11 B7 2.1(4) . . . . ? B10 B5 B11 B7 101.6(3) . . . . ? B6 B5 B11 B7 -36.2(3) . . . . ? B4 B5 B11 B7 63.5(4) . . . . ? C1 B5 B11 B10 -99.4(3) . . . . ? B6 B5 B11 B10 -137.8(3) . . . . ? B4 B5 B11 B10 -38.1(3) . . . . ? C2 B7 B11 B6 -39.4(3) . . . . ? B8 B7 B11 B6 -100.8(3) . . . . ? B12 B7 B11 B6 -137.9(3) . . . . ? C2 B7 B11 B5 -2.5(4) . . . . ? B6 B7 B11 B5 36.9(3) . . . . ? B8 B7 B11 B5 -63.9(3) . . . . ? B12 B7 B11 B5 -101.0(3) . . . . ? C2 B7 B11 B12 98.5(3) . . . . ? B6 B7 B11 B12 137.9(3) . . . . ? B8 B7 B11 B12 37.1(3) . . . . ? C2 B7 B11 B10 60.2(3) . . . . ? B6 B7 B11 B10 99.6(3) . . . . ? B8 B7 B11 B10 -1.2(4) . . . . ? B12 B7 B11 B10 -38.3(3) . . . . ? B9 B10 B11 B6 63.2(4) . . . . ? B5 B10 B11 B6 -37.7(3) . . . . ? B4 B10 B11 B6 0.2(4) . . . . ? B12 B10 B11 B6 100.1(3) . . . . ? B9 B10 B11 B5 100.9(3) . . . . ? B4 B10 B11 B5 38.0(3) . . . . ? B12 B10 B11 B5 137.8(3) . . . . ? B9 B10 B11 B12 -36.9(3) . . . . ? B5 B10 B11 B12 -137.8(3) . . . . ? B4 B10 B11 B12 -99.9(3) . . . . ? B9 B10 B11 B7 1.0(4) . . . . ? B5 B10 B11 B7 -100.0(3) . . . . ? B4 B10 B11 B7 -62.0(4) . . . . ? B12 B10 B11 B7 37.9(3) . . . . ? C2 B8 B12 B9 100.4(3) . . . . ? B3 B8 B12 B9 37.0(3) . . . . ? B7 B8 B12 B9 137.5(3) . . . . ? C2 B8 B12 B11 1.0(4) . . . . ? B3 B8 B12 B11 -62.5(4) . . . . ? B9 B8 B12 B11 -99.4(3) . . . . ? B7 B8 B12 B11 38.1(3) . . . . ? C2 B8 B12 B7 -37.1(3) . . . . ? B3 B8 B12 B7 -100.5(3) . . . . ? B9 B8 B12 B7 -137.5(3) . . . . ? C2 B8 B12 B10 64.3(3) . . . . ? B3 B8 B12 B10 0.9(4) . . . . ? B9 B8 B12 B10 -36.1(3) . . . . ? B7 B8 B12 B10 101.4(3) . . . . ? B3 B9 B12 B8 -36.2(3) . . . . ? B10 B9 B12 B8 -138.7(3) . . . . ? B4 B9 B12 B8 -100.3(3) . . . . ? B3 B9 B12 B11 65.2(4) . . . . ? B8 B9 B12 B11 101.4(3) . . . . ? B10 B9 B12 B11 -37.3(3) . . . . ? B4 B9 B12 B11 1.1(4) . . . . ? B3 B9 B12 B7 1.9(4) . . . . ? B8 B9 B12 B7 38.1(3) . . . . ? B10 B9 B12 B7 -100.6(3) . . . . ? B4 B9 B12 B7 -62.2(4) . . . . ? B3 B9 B12 B10 102.5(3) . . . . ? B8 B9 B12 B10 138.7(3) . . . . ? B4 B9 B12 B10 38.4(3) . . . . ? B6 B11 B12 B8 -1.3(4) . . . . ? B5 B11 B12 B8 62.4(4) . . . . ? B7 B11 B12 B8 -38.2(3) . . . . ? B10 B11 B12 B8 99.7(3) . . . . ? B6 B11 B12 B9 -64.4(4) . . . . ? B5 B11 B12 B9 -0.7(4) . . . . ? B7 B11 B12 B9 -101.2(3) . . . . ? B10 B11 B12 B9 36.6(3) . . . . ? B6 B11 B12 B7 36.9(3) . . . . ? B5 B11 B12 B7 100.5(3) . . . . ? B10 B11 B12 B7 137.8(3) . . . . ? B6 B11 B12 B10 -101.0(3) . . . . ? B5 B11 B12 B10 -37.3(3) . . . . ? B7 B11 B12 B10 -137.8(3) . . . . ? C2 B7 B12 B8 37.1(3) . . . . ? B6 B7 B12 B8 99.9(3) . . . . ? B11 B7 B12 B8 137.4(3) . . . . ? C2 B7 B12 B9 -0.8(4) . . . . ? B6 B7 B12 B9 62.0(4) . . . . ? B8 B7 B12 B9 -37.9(3) . . . . ? B11 B7 B12 B9 99.6(3) . . . . ? C2 B7 B12 B11 -100.4(3) . . . . ? B6 B7 B12 B11 -37.6(3) . . . . ? B8 B7 B12 B11 -137.4(3) . . . . ? C2 B7 B12 B10 -62.7(4) . . . . ? B6 B7 B12 B10 0.2(4) . . . . ? B8 B7 B12 B10 -99.7(3) . . . . ? B11 B7 B12 B10 37.7(3) . . . . ? B9 B10 B12 B8 36.7(3) . . . . ? B5 B10 B12 B8 -64.3(4) . . . . ? B4 B10 B12 B8 -0.5(4) . . . . ? B11 B10 B12 B8 -101.3(3) . . . . ? B5 B10 B12 B9 -100.9(3) . . . . ? B4 B10 B12 B9 -37.2(3) . . . . ? B11 B10 B12 B9 -138.0(3) . . . . ? B9 B10 B12 B11 138.0(3) . . . . ? B5 B10 B12 B11 37.1(3) . . . . ? B4 B10 B12 B11 100.8(3) . . . . ? B9 B10 B12 B7 100.3(3) . . . . ? B5 B10 B12 B7 -0.7(4) . . . . ? B4 B10 B12 B7 63.1(4) . . . . ? B11 B10 B12 B7 -37.7(3) . . . . ? B19 B13 B14 C27 132.7(3) . . . . ? C28 B13 B14 C27 33.7(2) . . . . ? B18 B13 B14 C27 94.9(3) . . . . ? C27 B13 B14 B19 -132.7(3) . . . . ? C28 B13 B14 B19 -99.0(3) . . . . ? B18 B13 B14 B19 -37.7(3) . . . . ? B19 B13 B14 B20 36.2(3) . . . . ? C27 B13 B14 B20 -96.5(3) . . . . ? C28 B13 B14 B20 -62.8(3) . . . . ? B18 B13 B14 B20 -1.5(4) . . . . ? B19 B13 B14 B15 98.9(3) . . . . ? C27 B13 B14 B15 -33.8(3) . . . . ? C28 B13 B14 B15 -0.1(4) . . . . ? B18 B13 B14 B15 61.2(3) . . . . ? B13 B14 B15 C27 34.4(3) . . . . ? B19 B14 B15 C27 95.0(3) . . . . ? B20 B14 B15 C27 134.7(3) . . . . ? C27 B14 B15 B21 -95.9(3) . . . . ? B13 B14 B15 B21 -61.6(3) . . . . ? B19 B14 B15 B21 -1.0(4) . . . . ? B20 B14 B15 B21 38.8(3) . . . . ? C27 B14 B15 B16 -32.7(2) . . . . ? B13 B14 B15 B16 1.7(4) . . . . ? B19 B14 B15 B16 62.3(3) . . . . ? B20 B14 B15 B16 102.0(3) . . . . ? C27 B14 B15 B20 -134.7(3) . . . . ? B13 B14 B15 B20 -100.3(3) . . . . ? B19 B14 B15 B20 -39.7(3) . . . . ? B21 B15 B16 C27 134.5(3) . . . . ? B20 B15 B16 C27 96.7(3) . . . . ? B14 B15 B16 C27 32.9(2) . . . . ? C27 B15 B16 C28 -35.5(2) . . . . ? B21 B15 B16 C28 99.1(3) . . . . ? B20 B15 B16 C28 61.2(3) . . . . ? B14 B15 B16 C28 -2.6(3) . . . . ? C27 B15 B16 B17 -96.7(3) . . . . ? B21 B15 B16 B17 37.8(3) . . . . ? B20 B15 B16 B17 -0.1(4) . . . . ? B14 B15 B16 B17 -63.9(3) . . . . ? C27 B15 B16 B21 -134.5(3) . . . . ? B20 B15 B16 B21 -37.9(3) . . . . ? B14 B15 B16 B21 -101.6(3) . . . . ? C27 B16 B17 C28 35.6(2) . . . . ? B21 B16 B17 C28 134.5(3) . . . . ? B15 B16 B17 C28 97.1(3) . . . . ? C27 B16 B17 B21 -99.0(3) . . . . ? C28 B16 B17 B21 -134.5(3) . . . . ? B15 B16 B17 B21 -37.4(3) . . . . ? C27 B16 B17 B22 -62.0(3) . . . . ? C28 B16 B17 B22 -97.5(3) . . . . ? B21 B16 B17 B22 37.0(3) . . . . ? B15 B16 B17 B22 -0.4(4) . . . . ? C27 B16 B17 B18 2.7(4) . . . . ? C28 B16 B17 B18 -32.9(3) . . . . ? B21 B16 B17 B18 101.6(3) . . . . ? B15 B16 B17 B18 64.2(4) . . . . ? B19 B13 B18 C28 -135.4(3) . . . . ? C27 B13 B18 C28 -34.5(2) . . . . ? B14 B13 B18 C28 -97.6(3) . . . . ? C27 B13 B18 B19 100.9(3) . . . . ? C28 B13 B18 B19 135.4(3) . . . . ? B14 B13 B18 B19 37.8(3) . . . . ? B19 B13 B18 B17 -98.9(3) . . . . ? C27 B13 B18 B17 2.1(4) . . . . ? C28 B13 B18 B17 36.6(3) . . . . ? B14 B13 B18 B17 -61.0(4) . . . . ? B19 B13 B18 B22 -36.7(3) . . . . ? C27 B13 B18 B22 64.3(3) . . . . ? C28 B13 B18 B22 98.8(3) . . . . ? B14 B13 B18 B22 1.2(4) . . . . ? B16 B17 B18 C28 34.2(3) . . . . ? B21 B17 B18 C28 97.5(3) . . . . ? B22 B17 B18 C28 134.8(3) . . . . ? C28 B17 B18 B13 -37.2(3) . . . . ? B16 B17 B18 B13 -3.0(4) . . . . ? B21 B17 B18 B13 60.3(4) . . . . ? B22 B17 B18 B13 97.7(3) . . . . ? C28 B17 B18 B19 -97.6(3) . . . . ? B16 B17 B18 B19 -63.4(4) . . . . ? B21 B17 B18 B19 -0.1(4) . . . . ? B22 B17 B18 B19 37.2(3) . . . . ? C28 B17 B18 B22 -134.8(3) . . . . ? B16 B17 B18 B22 -100.7(3) . . . . ? B21 B17 B18 B22 -37.3(3) . . . . ? C27 B13 B19 B14 41.6(3) . . . . ? C28 B13 B19 B14 101.6(3) . . . . ? B18 B13 B19 B14 139.6(3) . . . . ? C27 B13 B19 B18 -98.0(3) . . . . ? C28 B13 B19 B18 -38.0(3) . . . . ? B14 B13 B19 B18 -139.6(3) . . . . ? C27 B13 B19 B22 -59.2(4) . . . . ? C28 B13 B19 B22 0.9(4) . . . . ? B14 B13 B19 B22 -100.7(3) . . . . ? B18 B13 B19 B22 38.9(3) . . . . ? C27 B13 B19 B20 4.9(4) . . . . ? C28 B13 B19 B20 64.9(4) . . . . ? B14 B13 B19 B20 -36.7(3) . . . . ? B18 B13 B19 B20 102.9(3) . . . . ? C27 B14 B19 B13 -40.5(2) . . . . ? B20 B14 B19 B13 -139.8(3) . . . . ? B15 B14 B19 B13 -100.7(3) . . . . ? C27 B14 B19 B18 -3.3(4) . . . . ? B13 B14 B19 B18 37.2(3) . . . . ? B20 B14 B19 B18 -102.6(3) . . . . ? B15 B14 B19 B18 -63.5(4) . . . . ? C27 B14 B19 B22 62.7(4) . . . . ? B13 B14 B19 B22 103.3(3) . . . . ? B20 B14 B19 B22 -36.5(3) . . . . ? B15 B14 B19 B22 2.6(4) . . . . ? C27 B14 B19 B20 99.3(3) . . . . ? B13 B14 B19 B20 139.8(3) . . . . ? B15 B14 B19 B20 39.1(3) . . . . ? C28 B18 B19 B13 39.3(3) . . . . ? B17 B18 B19 B13 101.1(3) . . . . ? B22 B18 B19 B13 138.2(3) . . . . ? C28 B18 B19 B14 2.3(4) . . . . ? B13 B18 B19 B14 -36.9(3) . . . . ? B17 B18 B19 B14 64.2(4) . . . . ? B22 B18 B19 B14 101.2(3) . . . . ? C28 B18 B19 B22 -98.9(3) . . . . ? B13 B18 B19 B22 -138.2(3) . . . . ? B17 B18 B19 B22 -37.1(3) . . . . ? C28 B18 B19 B20 -62.7(4) . . . . ? B13 B18 B19 B20 -102.0(3) . . . . ? B17 B18 B19 B20 -0.9(4) . . . . ? B22 B18 B19 B20 36.2(3) . . . . ? C27 B15 B20 B22 61.8(4) . . . . ? B21 B15 B20 B22 -36.6(3) . . . . ? B16 B15 B20 B22 0.5(4) . . . . ? B14 B15 B20 B22 101.0(3) . . . . ? C27 B15 B20 B14 -39.2(3) . . . . ? B21 B15 B20 B14 -137.5(3) . . . . ? B16 B15 B20 B14 -100.4(3) . . . . ? C27 B15 B20 B19 -0.6(4) . . . . ? B21 B15 B20 B19 -99.0(3) . . . . ? B16 B15 B20 B19 -61.9(4) . . . . ? B14 B15 B20 B19 38.5(3) . . . . ? C27 B15 B20 B21 98.4(3) . . . . ? B16 B15 B20 B21 37.1(3) . . . . ? B14 B15 B20 B21 137.5(3) . . . . ? C27 B14 B20 B22 -60.8(3) . . . . ? B13 B14 B20 B22 1.3(3) . . . . ? B19 B14 B20 B22 36.2(3) . . . . ? B15 B14 B20 B22 -99.3(3) . . . . ? C27 B14 B20 B15 38.5(3) . . . . ? B13 B14 B20 B15 100.5(3) . . . . ? B19 B14 B20 B15 135.4(3) . . . . ? C27 B14 B20 B19 -96.9(3) . . . . ? B13 B14 B20 B19 -34.9(3) . . . . ? B15 B14 B20 B19 -135.4(3) . . . . ? C27 B14 B20 B21 1.4(4) . . . . ? B13 B14 B20 B21 63.4(4) . . . . ? B19 B14 B20 B21 98.3(3) . . . . ? B15 B14 B20 B21 -37.1(3) . . . . ? B13 B19 B20 B22 -102.6(3) . . . . ? B14 B19 B20 B22 -139.3(3) . . . . ? B18 B19 B20 B22 -37.1(3) . . . . ? B13 B19 B20 B15 -2.7(4) . . . . ? B14 B19 B20 B15 -39.4(3) . . . . ? B18 B19 B20 B15 62.8(4) . . . . ? B22 B19 B20 B15 99.9(3) . . . . ? B13 B19 B20 B14 36.7(3) . . . . ? B18 B19 B20 B14 102.2(3) . . . . ? B22 B19 B20 B14 139.3(3) . . . . ? B13 B19 B20 B21 -64.0(4) . . . . ? B14 B19 B20 B21 -100.7(3) . . . . ? B18 B19 B20 B21 1.5(4) . . . . ? B22 B19 B20 B21 38.6(3) . . . . ? C27 B15 B21 B16 38.8(2) . . . . ? B20 B15 B21 B16 138.6(3) . . . . ? B14 B15 B21 B16 100.4(3) . . . . ? C27 B15 B21 B22 -62.7(3) . . . . ? B16 B15 B21 B22 -101.5(3) . . . . ? B20 B15 B21 B22 37.1(3) . . . . ? B14 B15 B21 B22 -1.0(4) . . . . ? C27 B15 B21 B17 1.3(3) . . . . ? B16 B15 B21 B17 -37.5(3) . . . . ? B20 B15 B21 B17 101.1(3) . . . . ? B14 B15 B21 B17 62.9(3) . . . . ? C27 B15 B21 B20 -99.8(3) . . . . ? B16 B15 B21 B20 -138.6(3) . . . . ? B14 B15 B21 B20 -38.2(3) . . . . ? C27 B16 B21 B15 -39.2(2) . . . . ? C28 B16 B21 B15 -98.9(3) . . . . ? B17 B16 B21 B15 -137.9(3) . . . . ? C27 B16 B21 B22 61.2(4) . . . . ? C28 B16 B21 B22 1.5(4) . . . . ? B17 B16 B21 B22 -37.6(3) . . . . ? B15 B16 B21 B22 100.4(3) . . . . ? C27 B16 B21 B17 98.8(3) . . . . ? C28 B16 B21 B17 39.1(2) . . . . ? B15 B16 B21 B17 137.9(3) . . . . ? C27 B16 B21 B20 -2.1(4) . . . . ? C28 B16 B21 B20 -61.8(4) . . . . ? B17 B16 B21 B20 -100.8(3) . . . . ? B15 B16 B21 B20 37.1(3) . . . . ? C28 B17 B21 B15 -2.2(4) . . . . ? B16 B17 B21 B15 37.9(3) . . . . ? B22 B17 B21 B15 -100.4(3) . . . . ? B18 B17 B21 B15 -62.3(3) . . . . ? C28 B17 B21 B16 -40.1(2) . . . . ? B22 B17 B21 B16 -138.3(3) . . . . ? B18 B17 B21 B16 -100.3(3) . . . . ? C28 B17 B21 B22 98.2(3) . . . . ? B16 B17 B21 B22 138.3(3) . . . . ? B18 B17 B21 B22 38.0(3) . . . . ? C28 B17 B21 B20 61.2(3) . . . . ? B16 B17 B21 B20 101.3(3) . . . . ? B22 B17 B21 B20 -37.0(3) . . . . ? B18 B17 B21 B20 1.0(4) . . . . ? B22 B20 B21 B15 138.2(3) . . . . ? B14 B20 B21 B15 37.9(3) . . . . ? B19 B20 B21 B15 99.3(3) . . . . ? B22 B20 B21 B16 100.7(3) . . . . ? B15 B20 B21 B16 -37.4(3) . . . . ? B14 B20 B21 B16 0.4(4) . . . . ? B19 B20 B21 B16 61.8(4) . . . . ? B15 B20 B21 B22 -138.2(3) . . . . ? B14 B20 B21 B22 -100.3(3) . . . . ? B19 B20 B21 B22 -38.9(3) . . . . ? B22 B20 B21 B17 37.4(3) . . . . ? B15 B20 B21 B17 -100.8(3) . . . . ? B14 B20 B21 B17 -62.9(4) . . . . ? B19 B20 B21 B17 -1.6(4) . . . . ? B15 B21 B22 B20 -37.2(3) . . . . ? B16 B21 B22 B20 -101.3(3) . . . . ? B17 B21 B22 B20 -138.6(3) . . . . ? B15 B21 B22 B19 2.6(4) . . . . ? B16 B21 B22 B19 -61.5(4) . . . . ? B17 B21 B22 B19 -98.7(3) . . . . ? B20 B21 B22 B19 39.9(3) . . . . ? B15 B21 B22 B17 101.4(3) . . . . ? B16 B21 B22 B17 37.2(3) . . . . ? B20 B21 B22 B17 138.6(3) . . . . ? B15 B21 B22 B18 64.4(4) . . . . ? B16 B21 B22 B18 0.2(4) . . . . ? B17 B21 B22 B18 -37.0(3) . . . . ? B20 B21 B22 B18 101.6(3) . . . . ? B15 B20 B22 B21 36.5(3) . . . . ? B14 B20 B22 B21 99.9(3) . . . . ? B19 B20 B22 B21 135.6(3) . . . . ? B15 B20 B22 B19 -99.1(3) . . . . ? B14 B20 B22 B19 -35.7(3) . . . . ? B21 B20 B22 B19 -135.6(3) . . . . ? B15 B20 B22 B17 -0.8(4) . . . . ? B14 B20 B22 B17 62.6(4) . . . . ? B19 B20 B22 B17 98.3(3) . . . . ? B21 B20 B22 B17 -37.3(3) . . . . ? B15 B20 B22 B18 -64.0(4) . . . . ? B14 B20 B22 B18 -0.6(4) . . . . ? B19 B20 B22 B18 35.1(3) . . . . ? B21 B20 B22 B18 -100.4(3) . . . . ? B13 B19 B22 B21 61.4(4) . . . . ? B14 B19 B22 B21 -3.3(4) . . . . ? B18 B19 B22 B21 99.9(3) . . . . ? B20 B19 B22 B21 -40.2(3) . . . . ? B13 B19 B22 B20 101.6(3) . . . . ? B14 B19 B22 B20 36.9(3) . . . . ? B18 B19 B22 B20 140.1(3) . . . . ? B13 B19 B22 B17 -1.5(4) . . . . ? B14 B19 B22 B17 -66.2(4) . . . . ? B18 B19 B22 B17 37.0(3) . . . . ? B20 B19 B22 B17 -103.1(3) . . . . ? B13 B19 B22 B18 -38.5(3) . . . . ? B14 B19 B22 B18 -103.2(3) . . . . ? B20 B19 B22 B18 -140.1(3) . . . . ? C28 B17 B22 B21 -100.2(3) . . . . ? B16 B17 B22 B21 -37.1(3) . . . . ? B18 B17 B22 B21 -138.2(3) . . . . ? C28 B17 B22 B20 -62.3(4) . . . . ? B16 B17 B22 B20 0.8(4) . . . . ? B21 B17 B22 B20 37.9(3) . . . . ? B18 B17 B22 B20 -100.4(3) . . . . ? C28 B17 B22 B19 1.5(4) . . . . ? B16 B17 B22 B19 64.6(4) . . . . ? B21 B17 B22 B19 101.7(3) . . . . ? B18 B17 B22 B19 -36.6(3) . . . . ? C28 B17 B22 B18 38.1(3) . . . . ? B16 B17 B22 B18 101.2(3) . . . . ? B21 B17 B22 B18 138.2(3) . . . . ? C28 B18 B22 B21 -1.9(4) . . . . ? B13 B18 B22 B21 -65.1(4) . . . . ? B19 B18 B22 B21 -100.7(3) . . . . ? B17 B18 B22 B21 37.2(3) . . . . ? C28 B18 B22 B20 62.8(3) . . . . ? B13 B18 B22 B20 -0.3(4) . . . . ? B19 B18 B22 B20 -36.0(3) . . . . ? B17 B18 B22 B20 101.9(3) . . . . ? C28 B18 B22 B19 98.7(3) . . . . ? B13 B18 B22 B19 35.6(3) . . . . ? B17 B18 B22 B19 137.9(3) . . . . ? C28 B18 B22 B17 -39.1(3) . . . . ? B13 B18 B22 B17 -102.2(3) . . . . ? B19 B18 B22 B17 -137.9(3) . . . . ? C54 B23 B24 C53 34.35(18) . . . . ? B28 B23 B24 C53 94.2(3) . . . . ? B29 B23 B24 C53 131.9(3) . . . . ? C53 B23 B24 B30 -96.8(3) . . . . ? C54 B23 B24 B30 -62.4(3) . . . . ? B28 B23 B24 B30 -2.5(4) . . . . ? B29 B23 B24 B30 35.1(3) . . . . ? C53 B23 B24 B25 -33.5(2) . . . . ? C54 B23 B24 B25 0.8(3) . . . . ? B28 B23 B24 B25 60.7(4) . . . . ? B29 B23 B24 B25 98.4(3) . . . . ? C53 B23 B24 B29 -131.9(3) . . . . ? C54 B23 B24 B29 -97.6(3) . . . . ? B28 B23 B24 B29 -37.7(3) . . . . ? B30 B24 B25 C53 130.0(3) . . . . ? B23 B24 B25 C53 32.7(2) . . . . ? B29 B24 B25 C53 94.4(3) . . . . ? C53 B24 B25 B30 -130.0(3) . . . . ? B23 B24 B25 B30 -97.3(3) . . . . ? B29 B24 B25 B30 -35.6(3) . . . . ? C53 B24 B25 B31 -93.8(3) . . . . ? B30 B24 B25 B31 36.3(3) . . . . ? B23 B24 B25 B31 -61.1(3) . . . . ? B29 B24 B25 B31 0.7(4) . . . . ? C53 B24 B25 B26 -30.7(2) . . . . ? B30 B24 B25 B26 99.3(3) . . . . ? B23 B24 B25 B26 2.0(4) . . . . ? B29 B24 B25 B26 63.7(3) . . . . ? B24 B25 B26 C53 30.1(2) . . . . ? B30 B25 B26 C53 92.9(3) . . . . ? B31 B25 B26 C53 131.2(3) . . . . ? C53 B25 B26 C54 -34.10(17) . . . . ? B24 B25 B26 C54 -4.0(3) . . . . ? B30 B25 B26 C54 58.8(3) . . . . ? B31 B25 B26 C54 97.1(3) . . . . ? C53 B25 B26 B27 -95.0(3) . . . . ? B24 B25 B26 B27 -64.9(4) . . . . ? B30 B25 B26 B27 -2.2(4) . . . . ? B31 B25 B26 B27 36.1(3) . . . . ? C53 B25 B26 B31 -131.2(3) . . . . ? B24 B25 B26 B31 -101.0(3) . . . . ? B30 B25 B26 B31 -38.3(3) . . . . ? C53 B26 B27 C54 37.03(17) . . . . ? B31 B26 B27 C54 133.8(3) . . . . ? B25 B26 B27 C54 97.3(3) . . . . ? C53 B26 B27 B31 -96.8(3) . . . . ? C54 B26 B27 B31 -133.8(3) . . . . ? B25 B26 B27 B31 -36.5(3) . . . . ? C53 B26 B27 B32 -58.6(3) . . . . ? C54 B26 B27 B32 -95.6(3) . . . . ? B31 B26 B27 B32 38.2(3) . . . . ? B25 B26 B27 B32 1.7(4) . . . . ? C53 B26 B27 B28 4.4(3) . . . . ? C54 B26 B27 B28 -32.6(2) . . . . ? B31 B26 B27 B28 101.2(3) . . . . ? B25 B26 B27 B28 64.7(3) . . . . ? C53 B23 B28 C54 -36.85(18) . . . . ? B29 B23 B28 C54 -134.3(3) . . . . ? B24 B23 B28 C54 -95.7(3) . . . . ? C53 B23 B28 B32 60.8(3) . . . . ? C54 B23 B28 B32 97.6(3) . . . . ? B29 B23 B28 B32 -36.6(3) . . . . ? B24 B23 B28 B32 1.9(4) . . . . ? C53 B23 B28 B29 97.4(3) . . . . ? C54 B23 B28 B29 134.3(3) . . . . ? B24 B23 B28 B29 38.5(3) . . . . ? C53 B23 B28 B27 -2.1(4) . . . . ? C54 B23 B28 B27 34.7(2) . . . . ? B29 B23 B28 B27 -99.5(3) . . . . ? B24 B23 B28 B27 -61.0(4) . . . . ? B31 B27 B28 C54 99.4(3) . . . . ? B26 B27 B28 C54 33.9(2) . . . . ? B32 B27 B28 C54 135.9(3) . . . . ? C54 B27 B28 B32 -135.9(3) . . . . ? B31 B27 B28 B32 -36.5(3) . . . . ? B26 B27 B28 B32 -102.0(3) . . . . ? C54 B27 B28 B29 -99.3(3) . . . . ? B31 B27 B28 B29 0.2(4) . . . . ? B26 B27 B28 B29 -65.3(3) . . . . ? B32 B27 B28 B29 36.7(3) . . . . ? C54 B27 B28 B23 -35.4(2) . . . . ? B31 B27 B28 B23 64.0(4) . . . . ? B26 B27 B28 B23 -1.5(4) . . . . ? B32 B27 B28 B23 100.5(3) . . . . ? C54 B28 B29 B32 -98.2(3) . . . . ? B23 B28 B29 B32 -138.6(3) . . . . ? B27 B28 B29 B32 -36.9(3) . . . . ? C54 B28 B29 B30 -59.3(4) . . . . ? B32 B28 B29 B30 38.9(3) . . . . ? B23 B28 B29 B30 -99.7(3) . . . . ? B27 B28 B29 B30 2.0(4) . . . . ? C54 B28 B29 B23 40.4(2) . . . . ? B32 B28 B29 B23 138.6(3) . . . . ? B27 B28 B29 B23 101.7(3) . . . . ? C54 B28 B29 B24 2.9(4) . . . . ? B32 B28 B29 B24 101.1(3) . . . . ? B23 B28 B29 B24 -37.5(3) . . . . ? B27 B28 B29 B24 64.2(4) . . . . ? C53 B23 B29 B32 -61.1(4) . . . . ? C54 B23 B29 B32 -1.0(4) . . . . ? B28 B23 B29 B32 37.3(3) . . . . ? B24 B23 B29 B32 -100.7(4) . . . . ? C53 B23 B29 B30 3.6(4) . . . . ? C54 B23 B29 B30 63.6(3) . . . . ? B28 B23 B29 B30 101.9(3) . . . . ? B24 B23 B29 B30 -36.0(3) . . . . ? C53 B23 B29 B28 -98.3(3) . . . . ? C54 B23 B29 B28 -38.3(2) . . . . ? B24 B23 B29 B28 -137.9(3) . . . . ? C53 B23 B29 B24 39.6(2) . . . . ? C54 B23 B29 B24 99.7(3) . . . . ? B28 B23 B29 B24 137.9(3) . . . . ? C53 B24 B29 B32 60.9(4) . . . . ? B30 B24 B29 B32 -37.9(3) . . . . ? B25 B24 B29 B32 -1.3(4) . . . . ? B23 B24 B29 B32 101.1(3) . . . . ? C53 B24 B29 B30 98.8(3) . . . . ? B25 B24 B29 B30 36.6(3) . . . . ? B23 B24 B29 B30 139.0(3) . . . . ? C53 B24 B29 B28 -2.8(4) . . . . ? B30 B24 B29 B28 -101.6(3) . . . . ? B25 B24 B29 B28 -64.9(4) . . . . ? B23 B24 B29 B28 37.4(3) . . . . ? C53 B24 B29 B23 -40.2(2) . . . . ? B30 B24 B29 B23 -139.0(3) . . . . ? B25 B24 B29 B23 -102.4(3) . . . . ? B32 B29 B30 B24 138.2(3) . . . . ? B28 B29 B30 B24 99.7(3) . . . . ? B23 B29 B30 B24 36.5(3) . . . . ? B32 B29 B30 B25 100.5(3) . . . . ? B28 B29 B30 B25 62.0(4) . . . . ? B23 B29 B30 B25 -1.2(4) . . . . ? B24 B29 B30 B25 -37.7(3) . . . . ? B28 B29 B30 B32 -38.5(3) . . . . ? B23 B29 B30 B32 -101.7(3) . . . . ? B24 B29 B30 B32 -138.2(3) . . . . ? B32 B29 B30 B31 35.0(3) . . . . ? B28 B29 B30 B31 -3.5(4) . . . . ? B23 B29 B30 B31 -66.7(4) . . . . ? B24 B29 B30 B31 -103.2(3) . . . . ? C53 B24 B30 B29 -95.7(3) . . . . ? B25 B24 B30 B29 -138.8(3) . . . . ? B23 B24 B30 B29 -35.5(3) . . . . ? C53 B24 B30 B25 43.1(2) . . . . ? B23 B24 B30 B25 103.3(3) . . . . ? B29 B24 B30 B25 138.8(3) . . . . ? C53 B24 B30 B32 -58.0(4) . . . . ? B25 B24 B30 B32 -101.1(3) . . . . ? B23 B24 B30 B32 2.2(4) . . . . ? B29 B24 B30 B32 37.7(3) . . . . ? C53 B24 B30 B31 5.8(4) . . . . ? B25 B24 B30 B31 -37.3(3) . . . . ? B23 B24 B30 B31 66.0(4) . . . . ? B29 B24 B30 B31 101.5(3) . . . . ? C53 B25 B30 B29 -1.6(4) . . . . ? B24 B25 B30 B29 39.2(3) . . . . ? B31 B25 B30 B29 -100.1(3) . . . . ? B26 B25 B30 B29 -61.8(4) . . . . ? C53 B25 B30 B24 -40.8(2) . . . . ? B31 B25 B30 B24 -139.3(3) . . . . ? B26 B25 B30 B24 -101.0(3) . . . . ? C53 B25 B30 B32 62.0(3) . . . . ? B24 B25 B30 B32 102.8(4) . . . . ? B31 B25 B30 B32 -36.5(3) . . . . ? B26 B25 B30 B32 1.8(4) . . . . ? C53 B25 B30 B31 98.5(3) . . . . ? B24 B25 B30 B31 139.3(3) . . . . ? B26 B25 B30 B31 38.3(3) . . . . ? C54 B27 B31 B32 96.5(3) . . . . ? B26 B27 B31 B32 137.7(3) . . . . ? B28 B27 B31 B32 36.1(3) . . . . ? C54 B27 B31 B30 58.2(3) . . . . ? B26 B27 B31 B30 99.3(3) . . . . ? B32 B27 B31 B30 -38.4(3) . . . . ? B28 B27 B31 B30 -2.3(4) . . . . ? C54 B27 B31 B26 -41.2(2) . . . . ? B32 B27 B31 B26 -137.7(3) . . . . ? B28 B27 B31 B26 -101.6(3) . . . . ? C54 B27 B31 B25 -4.4(4) . . . . ? B26 B27 B31 B25 36.8(3) . . . . ? B32 B27 B31 B25 -100.9(3) . . . . ? B28 B27 B31 B25 -64.8(4) . . . . ? B29 B30 B31 B27 3.5(4) . . . . ? B24 B30 B31 B27 -64.0(4) . . . . ? B25 B30 B31 B27 -100.9(3) . . . . ? B32 B30 B31 B27 38.5(3) . . . . ? B29 B30 B31 B32 -34.9(3) . . . . ? B24 B30 B31 B32 -102.5(4) . . . . ? B25 B30 B31 B32 -139.3(3) . . . . ? B29 B30 B31 B26 65.7(4) . . . . ? B24 B30 B31 B26 -1.8(4) . . . . ? B25 B30 B31 B26 -38.7(3) . . . . ? B32 B30 B31 B26 100.6(3) . . . . ? B29 B30 B31 B25 104.4(3) . . . . ? B24 B30 B31 B25 36.8(3) . . . . ? B32 B30 B31 B25 139.3(3) . . . . ? C53 B26 B31 B27 98.2(3) . . . . ? C54 B26 B31 B27 39.1(2) . . . . ? B25 B26 B31 B27 139.1(3) . . . . ? C53 B26 B31 B32 60.4(3) . . . . ? C54 B26 B31 B32 1.3(3) . . . . ? B27 B26 B31 B32 -37.8(3) . . . . ? B25 B26 B31 B32 101.3(3) . . . . ? C53 B26 B31 B30 -2.7(3) . . . . ? C54 B26 B31 B30 -61.8(3) . . . . ? B27 B26 B31 B30 -100.9(3) . . . . ? B25 B26 B31 B30 38.2(3) . . . . ? C53 B26 B31 B25 -40.9(2) . . . . ? C54 B26 B31 B25 -100.0(3) . . . . ? B27 B26 B31 B25 -139.1(3) . . . . ? C53 B25 B31 B27 5.0(3) . . . . ? B24 B25 B31 B27 63.9(4) . . . . ? B30 B25 B31 B27 100.2(3) . . . . ? B26 B25 B31 B27 -36.2(3) . . . . ? C53 B25 B31 B32 -58.8(3) . . . . ? B24 B25 B31 B32 0.1(4) . . . . ? B30 B25 B31 B32 36.5(3) . . . . ? B26 B25 B31 B32 -100.0(3) . . . . ? C53 B25 B31 B30 -95.3(3) . . . . ? B24 B25 B31 B30 -36.3(3) . . . . ? B26 B25 B31 B30 -136.5(3) . . . . ? C53 B25 B31 B26 41.2(2) . . . . ? B24 B25 B31 B26 100.2(3) . . . . ? B30 B25 B31 B26 136.5(3) . . . . ? B30 B29 B32 B28 -137.3(3) . . . . ? B23 B29 B32 B28 -37.1(3) . . . . ? B24 B29 B32 B28 -100.4(3) . . . . ? B30 B29 B32 B31 -35.5(3) . . . . ? B28 B29 B32 B31 101.8(3) . . . . ? B23 B29 B32 B31 64.7(4) . . . . ? B24 B29 B32 B31 1.4(4) . . . . ? B30 B29 B32 B27 -99.0(3) . . . . ? B28 B29 B32 B27 38.3(3) . . . . ? B23 B29 B32 B27 1.2(4) . . . . ? B24 B29 B32 B27 -62.1(4) . . . . ? B28 B29 B32 B30 137.3(3) . . . . ? B23 B29 B32 B30 100.2(3) . . . . ? B24 B29 B32 B30 36.8(3) . . . . ? C54 B28 B32 B29 100.3(3) . . . . ? B23 B28 B32 B29 37.3(3) . . . . ? B27 B28 B32 B29 138.2(3) . . . . ? C54 B28 B32 B31 -1.4(4) . . . . ? B29 B28 B32 B31 -101.7(3) . . . . ? B23 B28 B32 B31 -64.4(4) . . . . ? B27 B28 B32 B31 36.5(3) . . . . ? C54 B28 B32 B27 -37.9(2) . . . . ? B29 B28 B32 B27 -138.2(3) . . . . ? B23 B28 B32 B27 -100.9(3) . . . . ? C54 B28 B32 B30 62.5(4) . . . . ? B29 B28 B32 B30 -37.8(3) . . . . ? B23 B28 B32 B30 -0.5(4) . . . . ? B27 B28 B32 B30 100.4(3) . . . . ? B27 B31 B32 B29 -101.8(3) . . . . ? B30 B31 B32 B29 35.1(3) . . . . ? B26 B31 B32 B29 -64.6(4) . . . . ? B25 B31 B32 B29 -0.9(4) . . . . ? B27 B31 B32 B28 -37.2(3) . . . . ? B30 B31 B32 B28 99.8(3) . . . . ? B26 B31 B32 B28 0.0(4) . . . . ? B25 B31 B32 B28 63.7(4) . . . . ? B30 B31 B32 B27 137.0(3) . . . . ? B26 B31 B32 B27 37.2(3) . . . . ? B25 B31 B32 B27 100.9(3) . . . . ? B27 B31 B32 B30 -137.0(3) . . . . ? B26 B31 B32 B30 -99.8(3) . . . . ? B25 B31 B32 B30 -36.1(3) . . . . ? C54 B27 B32 B29 -1.0(4) . . . . ? B31 B27 B32 B29 101.3(4) . . . . ? B26 B27 B32 B29 62.3(4) . . . . ? B28 B27 B32 B29 -38.0(3) . . . . ? C54 B27 B32 B28 37.1(2) . . . . ? B31 B27 B32 B28 139.3(3) . . . . ? B26 B27 B32 B28 100.4(3) . . . . ? C54 B27 B32 B31 -102.2(3) . . . . ? B26 B27 B32 B31 -39.0(3) . . . . ? B28 B27 B32 B31 -139.3(3) . . . . ? C54 B27 B32 B30 -63.9(4) . . . . ? B31 B27 B32 B30 38.4(3) . . . . ? B26 B27 B32 B30 -0.6(4) . . . . ? B28 B27 B32 B30 -101.0(3) . . . . ? B24 B30 B32 B29 -39.4(3) . . . . ? B25 B30 B32 B29 -103.7(3) . . . . ? B31 B30 B32 B29 -140.9(3) . . . . ? B29 B30 B32 B28 38.4(3) . . . . ? B24 B30 B32 B28 -1.1(4) . . . . ? B25 B30 B32 B28 -65.3(4) . . . . ? B31 B30 B32 B28 -102.5(3) . . . . ? B29 B30 B32 B31 140.9(3) . . . . ? B24 B30 B32 B31 101.4(3) . . . . ? B25 B30 B32 B31 37.2(3) . . . . ? B29 B30 B32 B27 102.9(3) . . . . ? B24 B30 B32 B27 63.4(4) . . . . ? B25 B30 B32 B27 -0.8(4) . . . . ? B31 B30 B32 B27 -38.0(3) . . . . ? B8 B3 C1 C2 36.7(2) . . . . ? B9 B3 C1 C2 99.9(3) . . . . ? B4 B3 C1 C2 140.6(3) . . . . ? C2 B3 C1 B6 -33.8(3) . . . . ? B8 B3 C1 B6 2.8(4) . . . . ? B9 B3 C1 B6 66.0(3) . . . . ? B4 B3 C1 B6 106.7(3) . . . . ? C2 B3 C1 B4 -140.6(3) . . . . ? B8 B3 C1 B4 -103.9(3) . . . . ? B9 B3 C1 B4 -40.7(3) . . . . ? C2 B3 C1 B5 -102.2(3) . . . . ? B8 B3 C1 B5 -65.5(3) . . . . ? B9 B3 C1 B5 -2.3(4) . . . . ? B4 B3 C1 B5 38.4(3) . . . . ? C2 B3 C1 S1 104.5(3) . . . . ? B8 B3 C1 S1 141.2(2) . . . . ? B9 B3 C1 S1 -155.6(2) . . . . ? B4 B3 C1 S1 -114.9(3) . . . . ? B7 B6 C1 C2 -35.6(2) . . . . ? B11 B6 C1 C2 -99.5(3) . . . . ? B5 B6 C1 C2 -138.9(3) . . . . ? C2 B6 C1 B3 33.9(3) . . . . ? B7 B6 C1 B3 -1.7(4) . . . . ? B11 B6 C1 B3 -65.6(3) . . . . ? B5 B6 C1 B3 -105.0(3) . . . . ? C2 B6 C1 B4 102.5(3) . . . . ? B7 B6 C1 B4 66.9(4) . . . . ? B11 B6 C1 B4 3.0(4) . . . . ? B5 B6 C1 B4 -36.4(3) . . . . ? C2 B6 C1 B5 138.9(3) . . . . ? B7 B6 C1 B5 103.3(3) . . . . ? B11 B6 C1 B5 39.4(3) . . . . ? C2 B6 C1 S1 -107.1(2) . . . . ? B7 B6 C1 S1 -142.7(2) . . . . ? B11 B6 C1 S1 153.4(2) . . . . ? B5 B6 C1 S1 114.0(3) . . . . ? B3 B4 C1 C2 -36.9(3) . . . . ? B9 B4 C1 C2 2.8(4) . . . . ? B10 B4 C1 C2 64.0(3) . . . . ? B5 B4 C1 C2 103.1(3) . . . . ? B9 B4 C1 B3 39.7(3) . . . . ? B10 B4 C1 B3 100.9(3) . . . . ? B5 B4 C1 B3 140.0(3) . . . . ? B3 B4 C1 B6 -103.7(3) . . . . ? B9 B4 C1 B6 -64.0(4) . . . . ? B10 B4 C1 B6 -2.8(4) . . . . ? B5 B4 C1 B6 36.2(3) . . . . ? B3 B4 C1 B5 -140.0(3) . . . . ? B9 B4 C1 B5 -100.3(3) . . . . ? B10 B4 C1 B5 -39.1(3) . . . . ? B3 B4 C1 S1 109.2(3) . . . . ? B9 B4 C1 S1 148.8(2) . . . . ? B10 B4 C1 S1 -149.9(2) . . . . ? B5 B4 C1 S1 -110.9(3) . . . . ? B10 B5 C1 C2 -64.8(3) . . . . ? B11 B5 C1 C2 -1.0(3) . . . . ? B6 B5 C1 C2 38.0(2) . . . . ? B4 B5 C1 C2 -104.6(3) . . . . ? B10 B5 C1 B3 1.7(4) . . . . ? B11 B5 C1 B3 65.4(3) . . . . ? B6 B5 C1 B3 104.4(3) . . . . ? B4 B5 C1 B3 -38.2(3) . . . . ? B10 B5 C1 B6 -102.8(3) . . . . ? B11 B5 C1 B6 -39.0(3) . . . . ? B4 B5 C1 B6 -142.6(3) . . . . ? B10 B5 C1 B4 39.8(3) . . . . ? B11 B5 C1 B4 103.6(3) . . . . ? B6 B5 C1 B4 142.6(3) . . . . ? B10 B5 C1 S1 154.6(2) . . . . ? B11 B5 C1 S1 -141.6(2) . . . . ? B6 B5 C1 S1 -102.6(3) . . . . ? B4 B5 C1 S1 114.8(3) . . . . ? B3 C1 C2 B7 -105.9(3) . . . . ? B6 C1 C2 B7 38.1(3) . . . . ? B4 C1 C2 B7 -68.5(3) . . . . ? B5 C1 C2 B7 -0.5(3) . . . . ? S1 C1 C2 B7 142.4(2) . . . . ? B3 C1 C2 B8 -38.3(3) . . . . ? B6 C1 C2 B8 105.7(3) . . . . ? B4 C1 C2 B8 -1.0(4) . . . . ? B5 C1 C2 B8 67.1(3) . . . . ? S1 C1 C2 B8 -150.0(2) . . . . ? B3 C1 C2 B6 -143.9(3) . . . . ? B4 C1 C2 B6 -106.6(3) . . . . ? B5 C1 C2 B6 -38.6(3) . . . . ? S1 C1 C2 B6 104.3(2) . . . . ? B6 C1 C2 B3 143.9(3) . . . . ? B4 C1 C2 B3 37.3(3) . . . . ? B5 C1 C2 B3 105.3(3) . . . . ? S1 C1 C2 B3 -111.7(3) . . . . ? B3 C1 C2 S2 108.2(3) . . . . ? B6 C1 C2 S2 -107.8(3) . . . . ? B4 C1 C2 S2 145.5(2) . . . . ? B5 C1 C2 S2 -146.4(2) . . . . ? S1 C1 C2 S2 -3.5(3) . . . . ? B6 B7 C2 C1 -37.5(2) . . . . ? B8 B7 C2 C1 101.4(3) . . . . ? B12 B7 C2 C1 64.3(3) . . . . ? B11 B7 C2 C1 1.8(3) . . . . ? B6 B7 C2 B8 -139.0(3) . . . . ? B12 B7 C2 B8 -37.1(3) . . . . ? B11 B7 C2 B8 -99.6(3) . . . . ? B8 B7 C2 B6 139.0(3) . . . . ? B12 B7 C2 B6 101.8(3) . . . . ? B11 B7 C2 B6 39.4(3) . . . . ? B6 B7 C2 B3 -102.5(3) . . . . ? B8 B7 C2 B3 36.5(3) . . . . ? B12 B7 C2 B3 -0.6(4) . . . . ? B11 B7 C2 B3 -63.1(4) . . . . ? B6 B7 C2 S2 106.4(3) . . . . ? B8 B7 C2 S2 -114.6(3) . . . . ? B12 B7 C2 S2 -151.8(2) . . . . ? B11 B7 C2 S2 145.8(2) . . . . ? B3 B8 C2 C1 37.8(2) . . . . ? B12 B8 C2 C1 -65.2(3) . . . . ? B9 B8 C2 C1 -1.3(4) . . . . ? B7 B8 C2 C1 -103.5(3) . . . . ? B3 B8 C2 B7 141.3(3) . . . . ? B12 B8 C2 B7 38.4(3) . . . . ? B9 B8 C2 B7 102.2(3) . . . . ? B3 B8 C2 B6 102.6(3) . . . . ? B12 B8 C2 B6 -0.3(4) . . . . ? B9 B8 C2 B6 63.5(4) . . . . ? B7 B8 C2 B6 -38.7(3) . . . . ? B12 B8 C2 B3 -103.0(3) . . . . ? B9 B8 C2 B3 -39.1(3) . . . . ? B7 B8 C2 B3 -141.3(3) . . . . ? B3 B8 C2 S2 -106.1(3) . . . . ? B12 B8 C2 S2 150.9(3) . . . . ? B9 B8 C2 S2 -145.3(3) . . . . ? B7 B8 C2 S2 112.6(3) . . . . ? B7 B6 C2 C1 138.8(3) . . . . ? B11 B6 C2 C1 99.0(3) . . . . ? B5 B6 C2 C1 36.2(2) . . . . ? C1 B6 C2 B7 -138.8(3) . . . . ? B11 B6 C2 B7 -39.8(3) . . . . ? B5 B6 C2 B7 -102.6(3) . . . . ? C1 B6 C2 B8 -99.4(3) . . . . ? B7 B6 C2 B8 39.4(3) . . . . ? B11 B6 C2 B8 -0.5(4) . . . . ? B5 B6 C2 B8 -63.3(3) . . . . ? C1 B6 C2 B3 -33.1(2) . . . . ? B7 B6 C2 B3 105.7(3) . . . . ? B11 B6 C2 B3 65.8(3) . . . . ? B5 B6 C2 B3 3.1(4) . . . . ? C1 B6 C2 S2 107.4(3) . . . . ? B7 B6 C2 S2 -113.8(3) . . . . ? B11 B6 C2 S2 -153.6(2) . . . . ? B5 B6 C2 S2 143.6(2) . . . . ? B8 B3 C2 C1 -137.9(3) . . . . ? B9 B3 C2 C1 -98.7(3) . . . . ? B4 B3 C2 C1 -35.2(2) . . . . ? C1 B3 C2 B7 100.5(3) . . . . ? B8 B3 C2 B7 -37.4(3) . . . . ? B9 B3 C2 B7 1.8(4) . . . . ? B4 B3 C2 B7 65.3(4) . . . . ? C1 B3 C2 B8 137.9(3) . . . . ? B9 B3 C2 B8 39.2(3) . . . . ? B4 B3 C2 B8 102.7(3) . . . . ? C1 B3 C2 B6 33.3(2) . . . . ? B8 B3 C2 B6 -104.6(3) . . . . ? B9 B3 C2 B6 -65.4(3) . . . . ? B4 B3 C2 B6 -1.9(4) . . . . ? C1 B3 C2 S2 -107.1(3) . . . . ? B8 B3 C2 S2 115.0(3) . . . . ? B9 B3 C2 S2 154.3(2) . . . . ? B4 B3 C2 S2 -142.2(2) . . . . ? Co1 C4 C5 C6 3.0(6) . . . . ? Co1 C4 C5 C3 175.8(3) . . . . ? O1 C3 C5 C4 -142.8(3) . . . . ? C9 C3 C5 C4 39.2(5) . . . . ? O1 C3 C5 C6 30.8(4) . . . . ? C9 C3 C5 C6 -147.2(3) . . . . ? C4 C5 C6 C7 -19.7(6) . . . . ? C3 C5 C6 C7 166.9(4) . . . . ? C5 C6 C7 C8 -178.3(3) . . . . ? C5 C6 C7 S1 7.0(6) . . . . ? C6 C7 C8 O3 -159.9(3) . . . . ? S1 C7 C8 O3 15.3(4) . . . . ? C6 C7 C8 C13 20.0(5) . . . . ? S1 C7 C8 C13 -164.8(3) . . . . ? O1 C3 C9 O2 -166.7(3) . . . . ? C5 C3 C9 O2 11.2(6) . . . . ? O1 C3 C9 C10 4.8(5) . . . . ? C5 C3 C9 C10 -177.3(3) . . . . ? O2 C9 C10 C11 -0.7(4) . . . . ? C3 C9 C10 C11 -174.7(3) . . . . ? C9 C10 C11 C12 -3.1(5) . . . . ? C10 C11 C12 O2 5.4(4) . . . . ? O3 C8 C13 O4 180.0(3) . . . . ? C7 C8 C13 O4 0.1(5) . . . . ? O3 C8 C13 C14 5.8(5) . . . . ? C7 C8 C13 C14 -174.1(3) . . . . ? O4 C13 C14 C15 5.5(4) . . . . ? C8 C13 C14 C15 -179.7(3) . . . . ? C13 C14 C15 C16 -1.5(4) . . . . ? C14 C15 C16 O4 -3.1(5) . . . . ? C21 C17 C18 C19 -5.7(4) . . . . ? C22 C17 C18 C19 176.6(3) . . . . ? Co1 C17 C18 C19 -62.4(2) . . . . ? C21 C17 C18 C23 -178.3(3) . . . . ? C22 C17 C18 C23 4.0(6) . . . . ? Co1 C17 C18 C23 124.9(4) . . . . ? C21 C17 C18 Co1 56.7(3) . . . . ? C22 C17 C18 Co1 -120.9(3) . . . . ? C17 C18 C19 C20 7.0(4) . . . . ? C23 C18 C19 C20 180.0(3) . . . . ? Co1 C18 C19 C20 -58.0(2) . . . . ? C17 C18 C19 C24 -168.4(3) . . . . ? C23 C18 C19 C24 4.6(5) . . . . ? Co1 C18 C19 C24 126.7(3) . . . . ? C17 C18 C19 Co1 64.9(2) . . . . ? C23 C18 C19 Co1 -122.0(3) . . . . ? C18 C19 C20 C21 -5.9(4) . . . . ? C24 C19 C20 C21 169.1(3) . . . . ? Co1 C19 C20 C21 -64.7(3) . . . . ? C18 C19 C20 C25 -177.5(3) . . . . ? C24 C19 C20 C25 -2.4(6) . . . . ? Co1 C19 C20 C25 123.8(4) . . . . ? C18 C19 C20 Co1 58.7(2) . . . . ? C24 C19 C20 Co1 -126.2(4) . . . . ? C19 C20 C21 C17 2.4(4) . . . . ? C25 C20 C21 C17 174.1(3) . . . . ? Co1 C20 C21 C17 -59.7(2) . . . . ? C19 C20 C21 C26 -175.0(3) . . . . ? C25 C20 C21 C26 -3.3(6) . . . . ? Co1 C20 C21 C26 122.9(4) . . . . ? C19 C20 C21 Co1 62.1(2) . . . . ? C25 C20 C21 Co1 -126.2(4) . . . . ? C18 C17 C21 C20 2.1(4) . . . . ? C22 C17 C21 C20 179.7(3) . . . . ? Co1 C17 C21 C20 56.6(2) . . . . ? C18 C17 C21 C26 179.7(3) . . . . ? C22 C17 C21 C26 -2.7(6) . . . . ? Co1 C17 C21 C26 -125.9(4) . . . . ? C18 C17 C21 Co1 -54.4(2) . . . . ? C22 C17 C21 Co1 123.2(3) . . . . ? B17 B16 C27 C28 -36.0(2) . . . . ? B21 B16 C27 C28 -98.8(3) . . . . ? B15 B16 C27 C28 -138.4(3) . . . . ? C28 B16 C27 B15 138.4(3) . . . . ? B17 B16 C27 B15 102.3(3) . . . . ? B21 B16 C27 B15 39.5(3) . . . . ? C28 B16 C27 B13 34.6(3) . . . . ? B17 B16 C27 B13 -1.4(4) . . . . ? B21 B16 C27 B13 -64.2(3) . . . . ? B15 B16 C27 B13 -103.8(3) . . . . ? C28 B16 C27 B14 102.0(3) . . . . ? B17 B16 C27 B14 66.0(3) . . . . ? B21 B16 C27 B14 3.2(4) . . . . ? B15 B16 C27 B14 -36.4(3) . . . . ? C28 B16 C27 S3 -105.7(3) . . . . ? B17 B16 C27 S3 -141.7(2) . . . . ? B21 B16 C27 S3 155.5(2) . . . . ? B15 B16 C27 S3 115.9(3) . . . . ? B21 B15 C27 C28 0.2(3) . . . . ? B16 B15 C27 C28 39.6(2) . . . . ? B20 B15 C27 C28 -63.6(3) . . . . ? B14 B15 C27 C28 -103.3(3) . . . . ? B21 B15 C27 B16 -39.5(2) . . . . ? B20 B15 C27 B16 -103.2(3) . . . . ? B14 B15 C27 B16 -143.0(3) . . . . ? B21 B15 C27 B13 67.5(3) . . . . ? B16 B15 C27 B13 107.0(3) . . . . ? B20 B15 C27 B13 3.7(4) . . . . ? B14 B15 C27 B13 -36.0(3) . . . . ? B21 B15 C27 B14 103.5(3) . . . . ? B16 B15 C27 B14 143.0(3) . . . . ? B20 B15 C27 B14 39.7(3) . . . . ? B21 B15 C27 S3 -147.7(2) . . . . ? B16 B15 C27 S3 -108.2(3) . . . . ? B20 B15 C27 S3 148.5(3) . . . . ? B14 B15 C27 S3 108.8(3) . . . . ? B19 B13 C27 C28 98.6(3) . . . . ? B14 B13 C27 C28 141.1(3) . . . . ? B18 B13 C27 C28 34.5(3) . . . . ? B19 B13 C27 B16 63.7(4) . . . . ? C28 B13 C27 B16 -34.9(3) . . . . ? B14 B13 C27 B16 106.2(3) . . . . ? B18 B13 C27 B16 -0.4(4) . . . . ? B19 B13 C27 B15 -5.5(4) . . . . ? C28 B13 C27 B15 -104.1(3) . . . . ? B14 B13 C27 B15 37.0(3) . . . . ? B18 B13 C27 B15 -69.6(4) . . . . ? B19 B13 C27 B14 -42.5(3) . . . . ? C28 B13 C27 B14 -141.1(3) . . . . ? B18 B13 C27 B14 -106.5(3) . . . . ? B19 B13 C27 S3 -154.0(2) . . . . ? C28 B13 C27 S3 107.4(2) . . . . ? B14 B13 C27 S3 -111.5(3) . . . . ? B18 B13 C27 S3 141.9(2) . . . . ? B13 B14 C27 C28 -36.4(3) . . . . ? B19 B14 C27 C28 3.2(4) . . . . ? B20 B14 C27 C28 65.8(3) . . . . ? B15 B14 C27 C28 105.0(3) . . . . ? B13 B14 C27 B16 -105.1(3) . . . . ? B19 B14 C27 B16 -65.5(3) . . . . ? B20 B14 C27 B16 -2.9(4) . . . . ? B15 B14 C27 B16 36.3(3) . . . . ? B13 B14 C27 B15 -141.4(3) . . . . ? B19 B14 C27 B15 -101.8(3) . . . . ? B20 B14 C27 B15 -39.2(3) . . . . ? B19 B14 C27 B13 39.6(3) . . . . ? B20 B14 C27 B13 102.2(3) . . . . ? B15 B14 C27 B13 141.4(3) . . . . ? B13 B14 C27 S3 102.7(3) . . . . ? B19 B14 C27 S3 142.3(2) . . . . ? B20 B14 C27 S3 -155.1(2) . . . . ? B15 B14 C27 S3 -115.9(3) . . . . ? B16 C27 C28 B18 106.2(3) . . . . ? B15 C27 C28 B18 66.5(3) . . . . ? B13 C27 C28 B18 -37.8(3) . . . . ? B14 C27 C28 B18 -1.9(4) . . . . ? S3 C27 C28 B18 -142.7(2) . . . . ? B16 C27 C28 B17 38.1(2) . . . . ? B15 C27 C28 B17 -1.6(3) . . . . ? B13 C27 C28 B17 -105.9(3) . . . . ? B14 C27 C28 B17 -70.0(3) . . . . ? S3 C27 C28 B17 149.2(2) . . . . ? B16 C27 C28 B13 144.0(3) . . . . ? B15 C27 C28 B13 104.4(3) . . . . ? B14 C27 C28 B13 35.9(3) . . . . ? S3 C27 C28 B13 -104.9(3) . . . . ? B15 C27 C28 B16 -39.7(2) . . . . ? B13 C27 C28 B16 -144.0(3) . . . . ? B14 C27 C28 B16 -108.2(3) . . . . ? S3 C27 C28 B16 111.1(2) . . . . ? B16 C27 C28 S4 -107.6(3) . . . . ? B15 C27 C28 S4 -147.3(2) . . . . ? B13 C27 C28 S4 108.4(3) . . . . ? B14 C27 C28 S4 144.3(2) . . . . ? S3 C27 C28 S4 3.5(3) . . . . ? B13 B18 C28 C27 37.4(3) . . . . ? B19 B18 C28 C27 -0.3(4) . . . . ? B17 B18 C28 C27 -101.4(3) . . . . ? B22 B18 C28 C27 -62.2(3) . . . . ? B13 B18 C28 B17 138.8(3) . . . . ? B19 B18 C28 B17 101.1(3) . . . . ? B22 B18 C28 B17 39.1(3) . . . . ? B19 B18 C28 B13 -37.7(3) . . . . ? B17 B18 C28 B13 -138.8(3) . . . . ? B22 B18 C28 B13 -99.6(3) . . . . ? B13 B18 C28 B16 102.7(3) . . . . ? B19 B18 C28 B16 65.0(3) . . . . ? B17 B18 C28 B16 -36.1(3) . . . . ? B22 B18 C28 B16 3.1(4) . . . . ? B13 B18 C28 S4 -107.5(3) . . . . ? B19 B18 C28 S4 -145.2(3) . . . . ? B17 B18 C28 S4 113.7(3) . . . . ? B22 B18 C28 S4 152.9(3) . . . . ? B16 B17 C28 C27 -37.6(2) . . . . ? B21 B17 C28 C27 2.3(3) . . . . ? B22 B17 C28 C27 64.4(3) . . . . ? B18 B17 C28 C27 104.4(3) . . . . ? B16 B17 C28 B18 -142.0(3) . . . . ? B21 B17 C28 B18 -102.1(3) . . . . ? B22 B17 C28 B18 -40.0(3) . . . . ? B16 B17 C28 B13 -103.0(3) . . . . ? B21 B17 C28 B13 -63.1(3) . . . . ? B22 B17 C28 B13 -1.0(4) . . . . ? B18 B17 C28 B13 39.0(3) . . . . ? B21 B17 C28 B16 39.9(2) . . . . ? B22 B17 C28 B16 102.0(3) . . . . ? B18 B17 C28 B16 142.0(3) . . . . ? B16 B17 C28 S4 106.2(3) . . . . ? B21 B17 C28 S4 146.1(2) . . . . ? B22 B17 C28 S4 -151.8(3) . . . . ? B18 B17 C28 S4 -111.8(3) . . . . ? B19 B13 C28 C27 -99.5(3) . . . . ? B14 B13 C28 C27 -34.8(2) . . . . ? B18 B13 C28 C27 -139.4(3) . . . . ? B19 B13 C28 B18 39.9(3) . . . . ? C27 B13 C28 B18 139.4(3) . . . . ? B14 B13 C28 B18 104.7(3) . . . . ? B19 B13 C28 B17 0.1(4) . . . . ? C27 B13 C28 B17 99.7(3) . . . . ? B14 B13 C28 B17 64.9(3) . . . . ? B18 B13 C28 B17 -39.8(3) . . . . ? B19 B13 C28 B16 -66.4(3) . . . . ? C27 B13 C28 B16 33.1(2) . . . . ? B14 B13 C28 B16 -1.6(4) . . . . ? B18 B13 C28 B16 -106.3(3) . . . . ? B19 B13 C28 S4 152.3(2) . . . . ? C27 B13 C28 S4 -108.1(3) . . . . ? B14 B13 C28 S4 -142.9(2) . . . . ? B18 B13 C28 S4 112.4(3) . . . . ? B17 B16 C28 C27 138.2(3) . . . . ? B21 B16 C28 C27 98.2(3) . . . . ? B15 B16 C28 C27 36.1(2) . . . . ? C27 B16 C28 B18 -101.1(3) . . . . ? B17 B16 C28 B18 37.0(3) . . . . ? B21 B16 C28 B18 -2.9(4) . . . . ? B15 B16 C28 B18 -65.0(3) . . . . ? C27 B16 C28 B17 -138.2(3) . . . . ? B21 B16 C28 B17 -40.0(3) . . . . ? B15 B16 C28 B17 -102.1(3) . . . . ? C27 B16 C28 B13 -33.5(2) . . . . ? B17 B16 C28 B13 104.7(3) . . . . ? B21 B16 C28 B13 64.7(3) . . . . ? B15 B16 C28 B13 2.6(3) . . . . ? C27 B16 C28 S4 108.0(3) . . . . ? B17 B16 C28 S4 -113.9(3) . . . . ? B21 B16 C28 S4 -153.9(2) . . . . ? B15 B16 C28 S4 144.1(2) . . . . ? Co2 C30 C31 C32 -2.9(6) . . . . ? Co2 C30 C31 C29 -175.7(3) . . . . ? O5 C29 C31 C30 148.3(3) . . . . ? C35 C29 C31 C30 -31.7(5) . . . . ? O5 C29 C31 C32 -25.2(4) . . . . ? C35 C29 C31 C32 154.8(3) . . . . ? C30 C31 C32 C33 14.7(6) . . . . ? C29 C31 C32 C33 -172.0(3) . . . . ? C31 C32 C33 C34 -178.0(3) . . . . ? C31 C32 C33 S3 -0.9(5) . . . . ? C32 C33 C34 O7 166.3(3) . . . . ? S3 C33 C34 O7 -10.7(4) . . . . ? C32 C33 C34 C39 -22.2(5) . . . . ? S3 C33 C34 C39 160.7(3) . . . . ? O5 C29 C35 O6 158.1(3) . . . . ? C31 C29 C35 O6 -21.9(5) . . . . ? O5 C29 C35 C36 -15.6(5) . . . . ? C31 C29 C35 C36 164.4(3) . . . . ? O6 C35 C36 C37 0.6(4) . . . . ? C29 C35 C36 C37 175.9(3) . . . . ? C35 C36 C37 C38 0.3(4) . . . . ? C36 C37 C38 O6 -1.0(4) . . . . ? O7 C34 C39 C40 11.3(5) . . . . ? C33 C34 C39 C40 -160.5(4) . . . . ? O7 C34 C39 O8 -169.9(2) . . . . ? C33 C34 C39 O8 18.4(5) . . . . ? O8 C39 C40 C41 1.6(4) . . . . ? C34 C39 C40 C41 -179.5(3) . . . . ? C39 C40 C41 C42 -5.4(4) . . . . ? C40 C41 C42 O8 7.1(5) . . . . ? C47 C43 C44 C45 -1.5(4) . . . . ? C48 C43 C44 C45 173.6(4) . . . . ? Co2 C43 C44 C45 -63.6(3) . . . . ? C47 C43 C44 C49 -177.1(3) . . . . ? C48 C43 C44 C49 -2.0(6) . . . . ? Co2 C43 C44 C49 120.9(4) . . . . ? C47 C43 C44 Co2 62.0(3) . . . . ? C48 C43 C44 Co2 -122.9(4) . . . . ? C43 C44 C45 C50 -176.2(3) . . . . ? C49 C44 C45 C50 -0.6(6) . . . . ? Co2 C44 C45 C50 123.6(4) . . . . ? C43 C44 C45 C46 1.3(4) . . . . ? C49 C44 C45 C46 176.8(3) . . . . ? Co2 C44 C45 C46 -58.9(3) . . . . ? C43 C44 C45 Co2 60.2(2) . . . . ? C49 C44 C45 Co2 -124.3(4) . . . . ? C44 C45 C46 C51 -178.2(3) . . . . ? C50 C45 C46 C51 -0.8(6) . . . . ? Co2 C45 C46 C51 125.9(4) . . . . ? C44 C45 C46 C47 -0.5(4) . . . . ? C50 C45 C46 C47 176.9(3) . . . . ? Co2 C45 C46 C47 -56.4(2) . . . . ? C44 C45 C46 Co2 55.9(2) . . . . ? C50 C45 C46 Co2 -126.7(4) . . . . ? C44 C43 C47 C46 1.2(4) . . . . ? C48 C43 C47 C46 -173.8(3) . . . . ? Co2 C43 C47 C46 62.7(3) . . . . ? C44 C43 C47 C52 -178.7(4) . . . . ? C48 C43 C47 C52 6.2(7) . . . . ? Co2 C43 C47 C52 -117.2(4) . . . . ? C44 C43 C47 Co2 -61.5(3) . . . . ? C48 C43 C47 Co2 123.5(4) . . . . ? C45 C46 C47 C43 -0.4(4) . . . . ? C51 C46 C47 C43 177.2(4) . . . . ? Co2 C46 C47 C43 -60.0(3) . . . . ? C45 C46 C47 C52 179.5(3) . . . . ? C51 C46 C47 C52 -2.9(6) . . . . ? Co2 C46 C47 C52 119.9(3) . . . . ? C45 C46 C47 Co2 59.6(2) . . . . ? C51 C46 C47 Co2 -122.8(4) . . . . ? B30 B24 C53 C54 61.1(3) . . . . ? B25 B24 C53 C54 104.3(2) . . . . ? B23 B24 C53 C54 -38.7(2) . . . . ? B29 B24 C53 C54 1.8(3) . . . . ? B30 B24 C53 B23 99.8(3) . . . . ? B25 B24 C53 B23 143.0(3) . . . . ? B29 B24 C53 B23 40.4(3) . . . . ? B30 B24 C53 B25 -43.2(3) . . . . ? B23 B24 C53 B25 -143.0(3) . . . . ? B29 B24 C53 B25 -102.5(3) . . . . ? B30 B24 C53 B26 -8.2(3) . . . . ? B25 B24 C53 B26 34.9(3) . . . . ? B23 B24 C53 B26 -108.1(2) . . . . ? B29 B24 C53 B26 -67.6(3) . . . . ? B30 B24 C53 S5 -158.15(19) . . . . ? B25 B24 C53 S5 -115.0(2) . . . . ? B23 B24 C53 S5 102.0(2) . . . . ? B29 B24 C53 S5 142.5(2) . . . . ? C54 B23 C53 B24 -140.1(2) . . . . ? B28 B23 C53 B24 -103.7(3) . . . . ? B29 B23 C53 B24 -42.3(3) . . . . ? B28 B23 C53 C54 36.35(19) . . . . ? B29 B23 C53 C54 97.8(3) . . . . ? B24 B23 C53 C54 140.1(2) . . . . ? C54 B23 C53 B25 -103.0(2) . . . . ? B28 B23 C53 B25 -66.6(3) . . . . ? B29 B23 C53 B25 -5.1(3) . . . . ? B24 B23 C53 B25 37.1(3) . . . . ? C54 B23 C53 B26 -31.0(2) . . . . ? B28 B23 C53 B26 5.4(3) . . . . ? B29 B23 C53 B26 66.9(3) . . . . ? B24 B23 C53 B26 109.1(2) . . . . ? C54 B23 C53 S5 105.6(2) . . . . ? B28 B23 C53 S5 142.0(2) . . . . ? B29 B23 C53 S5 -156.5(2) . . . . ? B24 B23 C53 S5 -114.3(2) . . . . ? B30 B25 C53 B24 42.3(3) . . . . ? B31 B25 C53 B24 103.3(3) . . . . ? B26 B25 C53 B24 145.2(3) . . . . ? B24 B25 C53 C54 -107.3(2) . . . . ? B30 B25 C53 C54 -65.0(2) . . . . ? B31 B25 C53 C54 -4.0(3) . . . . ? B26 B25 C53 C54 37.9(2) . . . . ? B24 B25 C53 B23 -38.0(3) . . . . ? B30 B25 C53 B23 4.3(3) . . . . ? B31 B25 C53 B23 65.3(3) . . . . ? B26 B25 C53 B23 107.2(2) . . . . ? B24 B25 C53 B26 -145.2(3) . . . . ? B30 B25 C53 B26 -102.8(3) . . . . ? B31 B25 C53 B26 -41.8(2) . . . . ? B24 B25 C53 S5 109.7(2) . . . . ? B30 B25 C53 S5 152.09(18) . . . . ? B31 B25 C53 S5 -146.91(17) . . . . ? B26 B25 C53 S5 -105.1(2) . . . . ? C54 B26 C53 B24 105.3(2) . . . . ? B27 B26 C53 B24 67.9(3) . . . . ? B31 B26 C53 B24 7.1(3) . . . . ? B25 B26 C53 B24 -34.8(3) . . . . ? B27 B26 C53 C54 -37.42(17) . . . . ? B31 B26 C53 C54 -98.2(2) . . . . ? B25 B26 C53 C54 -140.1(2) . . . . ? C54 B26 C53 B23 31.1(2) . . . . ? B27 B26 C53 B23 -6.3(3) . . . . ? B31 B26 C53 B23 -67.1(3) . . . . ? B25 B26 C53 B23 -109.0(2) . . . . ? C54 B26 C53 B25 140.1(2) . . . . ? B27 B26 C53 B25 102.6(3) . . . . ? B31 B26 C53 B25 41.9(2) . . . . ? C54 B26 C53 S5 -103.6(2) . . . . ? B27 B26 C53 S5 -141.03(18) . . . . ? B31 B26 C53 S5 158.21(17) . . . . ? B25 B26 C53 S5 116.3(2) . . . . ? B24 C53 C54 B28 0.0(3) . . . . ? B23 C53 C54 B28 -40.0(2) . . . . ? B25 C53 C54 B28 69.7(3) . . . . ? B26 C53 C54 B28 108.3(2) . . . . ? S5 C53 C54 B28 -143.38(19) . . . . ? B24 C53 C54 B27 -68.3(3) . . . . ? B23 C53 C54 B27 -108.3(2) . . . . ? B25 C53 C54 B27 1.4(3) . . . . ? B26 C53 C54 B27 40.0(2) . . . . ? S5 C53 C54 B27 148.29(18) . . . . ? B24 C53 C54 B23 40.0(2) . . . . ? B25 C53 C54 B23 109.7(2) . . . . ? B26 C53 C54 B23 148.3(2) . . . . ? S5 C53 C54 B23 -103.4(2) . . . . ? B24 C53 C54 B26 -108.3(2) . . . . ? B23 C53 C54 B26 -148.3(2) . . . . ? B25 C53 C54 B26 -38.6(2) . . . . ? S5 C53 C54 B26 108.3(2) . . . . ? B24 C53 C54 S6 145.6(2) . . . . ? B23 C53 C54 S6 105.5(2) . . . . ? B25 C53 C54 S6 -144.7(2) . . . . ? B26 C53 C54 S6 -106.1(2) . . . . ? S5 C53 C54 S6 2.2(3) . . . . ? B32 B28 C54 C53 -63.5(3) . . . . ? B29 B28 C54 C53 -1.9(3) . . . . ? B23 B28 C54 C53 38.7(2) . . . . ? B27 B28 C54 C53 -101.9(2) . . . . ? B32 B28 C54 B27 38.4(3) . . . . ? B29 B28 C54 B27 100.0(3) . . . . ? B23 B28 C54 B27 140.6(3) . . . . ? B32 B28 C54 B23 -102.2(3) . . . . ? B29 B28 C54 B23 -40.6(3) . . . . ? B27 B28 C54 B23 -140.6(3) . . . . ? B32 B28 C54 B26 2.4(3) . . . . ? B29 B28 C54 B26 64.1(3) . . . . ? B23 B28 C54 B26 104.6(2) . . . . ? B27 B28 C54 B26 -35.9(3) . . . . ? B32 B28 C54 S6 151.9(2) . . . . ? B29 B28 C54 S6 -146.5(2) . . . . ? B23 B28 C54 S6 -105.9(2) . . . . ? B27 B28 C54 S6 113.5(2) . . . . ? B31 B27 C54 C53 2.0(3) . . . . ? B26 B27 C54 C53 -39.85(19) . . . . ? B32 B27 C54 C53 64.6(3) . . . . ? B28 B27 C54 C53 102.7(2) . . . . ? B31 B27 C54 B28 -100.7(3) . . . . ? B26 B27 C54 B28 -142.5(3) . . . . ? B32 B27 C54 B28 -38.0(3) . . . . ? B31 B27 C54 B23 -62.4(3) . . . . ? B26 B27 C54 B23 -104.2(2) . . . . ? B32 B27 C54 B23 0.3(3) . . . . ? B28 B27 C54 B23 38.3(3) . . . . ? B31 B27 C54 B26 41.8(3) . . . . ? B32 B27 C54 B26 104.5(3) . . . . ? B28 B27 C54 B26 142.5(3) . . . . ? B31 B27 C54 S6 146.8(2) . . . . ? B26 B27 C54 S6 105.0(2) . . . . ? B32 B27 C54 S6 -150.47(19) . . . . ? B28 B27 C54 S6 -112.4(2) . . . . ? B28 B23 C54 C53 -136.8(2) . . . . ? B29 B23 C54 C53 -97.3(3) . . . . ? B24 B23 C54 C53 -33.58(18) . . . . ? C53 B23 C54 B28 136.8(2) . . . . ? B29 B23 C54 B28 39.4(3) . . . . ? B24 B23 C54 B28 103.2(3) . . . . ? C53 B23 C54 B27 97.8(2) . . . . ? B28 B23 C54 B27 -39.0(3) . . . . ? B29 B23 C54 B27 0.4(3) . . . . ? B24 B23 C54 B27 64.2(3) . . . . ? C53 B23 C54 B26 29.99(19) . . . . ? B28 B23 C54 B26 -106.8(2) . . . . ? B29 B23 C54 B26 -67.3(3) . . . . ? B24 B23 C54 B26 -3.6(3) . . . . ? C53 B23 C54 S6 -109.8(2) . . . . ? B28 B23 C54 S6 113.4(2) . . . . ? B29 B23 C54 S6 152.9(2) . . . . ? B24 B23 C54 S6 -143.36(19) . . . . ? B27 B26 C54 C53 136.0(2) . . . . ? B31 B26 C54 C53 96.4(2) . . . . ? B25 B26 C54 C53 34.37(17) . . . . ? C53 B26 C54 B28 -98.9(2) . . . . ? B27 B26 C54 B28 37.1(3) . . . . ? B31 B26 C54 B28 -2.4(3) . . . . ? B25 B26 C54 B28 -64.5(3) . . . . ? C53 B26 C54 B27 -136.0(2) . . . . ? B31 B26 C54 B27 -39.5(2) . . . . ? B25 B26 C54 B27 -101.6(3) . . . . ? C53 B26 C54 B23 -29.56(19) . . . . ? B27 B26 C54 B23 106.4(2) . . . . ? B31 B26 C54 B23 66.9(3) . . . . ? B25 B26 C54 B23 4.8(3) . . . . ? C53 B26 C54 S6 110.2(3) . . . . ? B27 B26 C54 S6 -113.8(2) . . . . ? B31 B26 C54 S6 -153.37(17) . . . . ? B25 B26 C54 S6 144.57(18) . . . . ? Co3 C56 C57 C58 -2.4(6) . . . . ? Co3 C56 C57 C55 -176.6(3) . . . . ? O9 C55 C57 C56 150.8(4) . . . . ? C61 C55 C57 C56 -38.4(5) . . . . ? O9 C55 C57 C58 -24.0(5) . . . . ? C61 C55 C57 C58 146.8(3) . . . . ? C56 C57 C58 C59 20.2(6) . . . . ? C55 C57 C58 C59 -165.2(3) . . . . ? C57 C58 C59 C60 -179.0(3) . . . . ? C57 C58 C59 S5 -7.6(5) . . . . ? C58 C59 C60 O11 153.8(4) . . . . ? S5 C59 C60 O11 -18.2(5) . . . . ? C58 C59 C60 C65 -32.3(5) . . . . ? S5 C59 C60 C65 155.6(3) . . . . ? O9 C55 C61 C62 -8.7(5) . . . . ? C57 C55 C61 C62 -179.8(3) . . . . ? O9 C55 C61 O10 164.1(4) . . . . ? C57 C55 C61 O10 -7.1(6) . . . . ? O10 C61 C62 C63 2.6(4) . . . . ? C55 C61 C62 C63 177.2(3) . . . . ? C61 C62 C63 C64 -2.5(5) . . . . ? C62 C63 C64 O10 1.3(4) . . . . ? O11 C60 C65 C66 -8.6(6) . . . . ? C59 C60 C65 C66 177.5(4) . . . . ? O11 C60 C65 O12 170.4(3) . . . . ? C59 C60 C65 O12 -3.5(6) . . . . ? O12 C65 C66 C67 -1.2(4) . . . . ? C60 C65 C66 C67 178.0(4) . . . . ? C65 C66 C67 C68 2.1(5) . . . . ? C66 C67 C68 O12 -2.3(4) . . . . ? C74 C69 C70 C71 172.2(3) . . . . ? C73 C69 C70 C71 -3.2(4) . . . . ? Co3 C69 C70 C71 -62.6(2) . . . . ? C74 C69 C70 C75 -5.9(6) . . . . ? C73 C69 C70 C75 178.6(3) . . . . ? Co3 C69 C70 C75 119.3(3) . . . . ? C74 C69 C70 Co3 -125.2(4) . . . . ? C73 C69 C70 Co3 59.3(2) . . . . ? C69 C70 C71 C72 2.1(4) . . . . ? C75 C70 C71 C72 -179.9(3) . . . . ? Co3 C70 C71 C72 -59.4(2) . . . . ? C69 C70 C71 C76 -176.2(3) . . . . ? C75 C70 C71 C76 1.9(5) . . . . ? Co3 C70 C71 C76 122.4(3) . . . . ? C69 C70 C71 Co3 61.4(2) . . . . ? C75 C70 C71 Co3 -120.5(4) . . . . ? C70 C71 C72 C73 0.1(4) . . . . ? C76 C71 C72 C73 178.2(3) . . . . ? Co3 C71 C72 C73 -57.3(2) . . . . ? C70 C71 C72 C77 -178.4(3) . . . . ? C76 C71 C72 C77 -0.2(6) . . . . ? Co3 C71 C72 C77 124.2(3) . . . . ? C70 C71 C72 Co3 57.4(2) . . . . ? C76 C71 C72 Co3 -124.5(4) . . . . ? C71 C72 C73 C69 -2.1(4) . . . . ? C77 C72 C73 C69 176.3(3) . . . . ? Co3 C72 C73 C69 -62.1(2) . . . . ? C71 C72 C73 C78 -179.4(3) . . . . ? C77 C72 C73 C78 -1.0(5) . . . . ? Co3 C72 C73 C78 120.6(4) . . . . ? C71 C72 C73 Co3 60.0(2) . . . . ? C77 C72 C73 Co3 -121.5(3) . . . . ? C70 C69 C73 C72 3.3(4) . . . . ? C74 C69 C73 C72 -172.1(3) . . . . ? Co3 C69 C73 C72 63.6(2) . . . . ? C70 C69 C73 C78 -179.4(3) . . . . ? C74 C69 C73 C78 5.1(6) . . . . ? Co3 C69 C73 C78 -119.1(4) . . . . ? C70 C69 C73 Co3 -60.3(2) . . . . ? C74 C69 C73 Co3 124.2(4) . . . . ? C5 C4 Co1 C20 -154.8(3) . . . . ? C5 C4 Co1 C18 -82.4(4) . . . . ? C5 C4 Co1 C19 -117.6(4) . . . . ? C5 C4 Co1 C17 -86.4(4) . . . . ? C5 C4 Co1 C21 -160.0(3) . . . . ? C5 C4 Co1 S1 15.7(3) . . . . ? C5 C4 Co1 S2 110.7(3) . . . . ? C21 C20 Co1 C4 -175.3(2) . . . . ? C19 C20 Co1 C4 66.4(2) . . . . ? C25 C20 Co1 C4 -54.0(4) . . . . ? C21 C20 Co1 C18 80.6(2) . . . . ? C19 C20 Co1 C18 -37.7(2) . . . . ? C25 C20 Co1 C18 -158.1(4) . . . . ? C21 C20 Co1 C19 118.3(3) . . . . ? C25 C20 Co1 C19 -120.4(4) . . . . ? C21 C20 Co1 C17 37.4(2) . . . . ? C19 C20 Co1 C17 -80.8(2) . . . . ? C25 C20 Co1 C17 158.8(4) . . . . ? C19 C20 Co1 C21 -118.3(3) . . . . ? C25 C20 Co1 C21 121.3(4) . . . . ? C21 C20 Co1 S1 29.5(4) . . . . ? C19 C20 Co1 S1 -88.8(3) . . . . ? C25 C20 Co1 S1 150.8(3) . . . . ? C21 C20 Co1 S2 -89.2(2) . . . . ? C19 C20 Co1 S2 152.53(19) . . . . ? C25 C20 Co1 S2 32.1(3) . . . . ? C17 C18 Co1 C4 -176.7(2) . . . . ? C19 C18 Co1 C4 -61.6(2) . . . . ? C23 C18 Co1 C4 56.7(4) . . . . ? C17 C18 Co1 C20 -76.9(2) . . . . ? C19 C18 Co1 C20 38.1(2) . . . . ? C23 C18 Co1 C20 156.4(4) . . . . ? C17 C18 Co1 C19 -115.0(3) . . . . ? C23 C18 Co1 C19 118.3(4) . . . . ? C19 C18 Co1 C17 115.0(3) . . . . ? C23 C18 Co1 C17 -126.7(5) . . . . ? C17 C18 Co1 C21 -34.0(2) . . . . ? C19 C18 Co1 C21 81.0(2) . . . . ? C23 C18 Co1 C21 -160.7(4) . . . . ? C17 C18 Co1 S1 85.2(2) . . . . ? C19 C18 Co1 S1 -159.76(18) . . . . ? C23 C18 Co1 S1 -41.4(3) . . . . ? C17 C18 Co1 S2 -42.8(5) . . . . ? C19 C18 Co1 S2 72.2(4) . . . . ? C23 C18 Co1 S2 -169.4(2) . . . . ? C18 C19 Co1 C4 123.1(2) . . . . ? C20 C19 Co1 C4 -117.7(2) . . . . ? C24 C19 Co1 C4 5.9(4) . . . . ? C18 C19 Co1 C20 -119.2(3) . . . . ? C24 C19 Co1 C20 123.5(5) . . . . ? C20 C19 Co1 C18 119.2(3) . . . . ? C24 C19 Co1 C18 -117.3(5) . . . . ? C18 C19 Co1 C17 -39.4(2) . . . . ? C20 C19 Co1 C17 79.8(2) . . . . ? C24 C19 Co1 C17 -156.7(4) . . . . ? C18 C19 Co1 C21 -81.7(2) . . . . ? C20 C19 Co1 C21 37.5(2) . . . . ? C24 C19 Co1 C21 161.0(4) . . . . ? C18 C19 Co1 S1 28.2(2) . . . . ? C20 C19 Co1 S1 147.43(17) . . . . ? C24 C19 Co1 S1 -89.1(4) . . . . ? C18 C19 Co1 S2 -156.66(15) . . . . ? C20 C19 Co1 S2 -37.5(2) . . . . ? C24 C19 Co1 S2 86.0(4) . . . . ? C21 C17 Co1 C4 -118.1(3) . . . . ? C18 C17 Co1 C4 6.0(4) . . . . ? C22 C17 Co1 C4 122.3(3) . . . . ? C21 C17 Co1 C20 -38.4(2) . . . . ? C18 C17 Co1 C20 85.8(2) . . . . ? C22 C17 Co1 C20 -158.0(4) . . . . ? C21 C17 Co1 C18 -124.1(3) . . . . ? C22 C17 Co1 C18 116.3(4) . . . . ? C21 C17 Co1 C19 -83.8(2) . . . . ? C18 C17 Co1 C19 40.3(2) . . . . ? C22 C17 Co1 C19 156.6(4) . . . . ? C18 C17 Co1 C21 124.1(3) . . . . ? C22 C17 Co1 C21 -119.6(4) . . . . ? C21 C17 Co1 S1 138.5(2) . . . . ? C18 C17 Co1 S1 -97.4(2) . . . . ? C22 C17 Co1 S1 18.9(3) . . . . ? C21 C17 Co1 S2 40.7(2) . . . . ? C18 C17 Co1 S2 164.81(18) . . . . ? C22 C17 Co1 S2 -78.9(3) . . . . ? C20 C21 Co1 C4 7.8(4) . . . . ? C17 C21 Co1 C4 125.7(3) . . . . ? C26 C21 Co1 C4 -114.6(4) . . . . ? C17 C21 Co1 C20 117.9(3) . . . . ? C26 C21 Co1 C20 -122.5(5) . . . . ? C20 C21 Co1 C18 -83.0(2) . . . . ? C17 C21 Co1 C18 34.8(2) . . . . ? C26 C21 Co1 C18 154.5(4) . . . . ? C20 C21 Co1 C19 -38.9(2) . . . . ? C17 C21 Co1 C19 79.0(2) . . . . ? C26 C21 Co1 C19 -161.3(4) . . . . ? C20 C21 Co1 C17 -117.9(3) . . . . ? C26 C21 Co1 C17 119.7(5) . . . . ? C20 C21 Co1 S1 -167.24(18) . . . . ? C17 C21 Co1 S1 -49.4(2) . . . . ? C26 C21 Co1 S1 70.3(4) . . . . ? C20 C21 Co1 S2 94.2(2) . . . . ? C17 C21 Co1 S2 -147.9(2) . . . . ? C26 C21 Co1 S2 -28.2(4) . . . . ? C31 C30 Co2 C43 119.7(4) . . . . ? C31 C30 Co2 C47 155.5(3) . . . . ? C31 C30 Co2 C44 85.3(4) . . . . ? C31 C30 Co2 C45 87.8(4) . . . . ? C31 C30 Co2 S3 -13.7(4) . . . . ? C31 C30 Co2 C46 165.9(2) . . . . ? C31 C30 Co2 S4 -108.1(4) . . . . ? C47 C43 Co2 C30 115.6(2) . . . . ? C44 C43 Co2 C30 -126.2(2) . . . . ? C48 C43 Co2 C30 -6.1(3) . . . . ? C44 C43 Co2 C47 118.1(3) . . . . ? C48 C43 Co2 C47 -121.7(4) . . . . ? C47 C43 Co2 C44 -118.1(3) . . . . ? C48 C43 Co2 C44 120.1(4) . . . . ? C47 C43 Co2 C45 -80.3(2) . . . . ? C44 C43 Co2 C45 37.9(2) . . . . ? C48 C43 Co2 C45 158.0(4) . . . . ? C47 C43 Co2 S3 -148.07(19) . . . . ? C44 C43 Co2 S3 -29.9(3) . . . . ? C48 C43 Co2 S3 90.2(4) . . . . ? C47 C43 Co2 C46 -37.9(2) . . . . ? C44 C43 Co2 C46 80.3(2) . . . . ? C48 C43 Co2 C46 -159.6(4) . . . . ? C47 C43 Co2 S4 35.1(3) . . . . ? C44 C43 Co2 S4 153.20(17) . . . . ? C48 C43 Co2 S4 -86.7(4) . . . . ? C43 C47 Co2 C30 -68.8(2) . . . . ? C46 C47 Co2 C30 170.97(17) . . . . ? C52 C47 Co2 C30 57.3(3) . . . . ? C46 C47 Co2 C43 -120.2(3) . . . . ? C52 C47 Co2 C43 126.2(4) . . . . ? C43 C47 Co2 C44 38.8(2) . . . . ? C46 C47 Co2 C44 -81.4(2) . . . . ? C52 C47 Co2 C44 165.0(4) . . . . ? C43 C47 Co2 C45 82.4(2) . . . . ? C46 C47 Co2 C45 -37.82(19) . . . . ? C52 C47 Co2 C45 -151.4(4) . . . . ? C43 C47 Co2 S3 82.4(4) . . . . ? C46 C47 Co2 S3 -37.8(4) . . . . ? C52 C47 Co2 S3 -151.4(2) . . . . ? C43 C47 Co2 C46 120.2(3) . . . . ? C52 C47 Co2 C46 -113.6(4) . . . . ? C43 C47 Co2 S4 -154.4(2) . . . . ? C46 C47 Co2 S4 85.44(19) . . . . ? C52 C47 Co2 S4 -28.2(3) . . . . ? C43 C44 Co2 C30 60.2(2) . . . . ? C45 C44 Co2 C30 178.13(16) . . . . ? C49 C44 Co2 C30 -59.3(3) . . . . ? C45 C44 Co2 C43 117.9(3) . . . . ? C49 C44 Co2 C43 -119.6(4) . . . . ? C43 C44 Co2 C47 -37.1(2) . . . . ? C45 C44 Co2 C47 80.8(2) . . . . ? C49 C44 Co2 C47 -156.7(4) . . . . ? C43 C44 Co2 C45 -117.9(3) . . . . ? C49 C44 Co2 C45 122.5(4) . . . . ? C43 C44 Co2 S3 158.6(2) . . . . ? C45 C44 Co2 S3 -83.54(19) . . . . ? C49 C44 Co2 S3 39.0(3) . . . . ? C43 C44 Co2 C46 -81.9(2) . . . . ? C45 C44 Co2 C46 36.0(2) . . . . ? C49 C44 Co2 C46 158.5(4) . . . . ? C43 C44 Co2 S4 -78.0(4) . . . . ? C45 C44 Co2 S4 39.9(4) . . . . ? C49 C44 Co2 S4 162.4(2) . . . . ? C44 C45 Co2 C30 -3.6(3) . . . . ? C50 C45 Co2 C30 -120.4(3) . . . . ? C46 C45 Co2 C30 117.2(2) . . . . ? C44 C45 Co2 C43 -38.7(2) . . . . ? C50 C45 Co2 C43 -155.4(4) . . . . ? C46 C45 Co2 C43 82.2(2) . . . . ? C44 C45 Co2 C47 -81.0(2) . . . . ? C50 C45 Co2 C47 162.2(4) . . . . ? C46 C45 Co2 C47 39.8(2) . . . . ? C50 C45 Co2 C44 -116.8(4) . . . . ? C46 C45 Co2 C44 120.8(3) . . . . ? C44 C45 Co2 S3 98.98(19) . . . . ? C50 C45 Co2 S3 -17.8(3) . . . . ? C46 C45 Co2 S3 -140.2(2) . . . . ? C44 C45 Co2 C46 -120.8(3) . . . . ? C50 C45 Co2 C46 122.4(4) . . . . ? C44 C45 Co2 S4 -164.67(17) . . . . ? C50 C45 Co2 S4 78.6(3) . . . . ? C46 C45 Co2 S4 -43.9(2) . . . . ? C45 C46 Co2 C30 -132.15(19) . . . . ? C51 C46 Co2 C30 106.1(3) . . . . ? C47 C46 Co2 C30 -15.4(3) . . . . ? C45 C46 Co2 C43 -80.9(2) . . . . ? C51 C46 Co2 C43 157.3(4) . . . . ? C47 C46 Co2 C43 35.9(2) . . . . ? C45 C46 Co2 C47 -116.8(3) . . . . ? C51 C46 Co2 C47 121.4(4) . . . . ? C45 C46 Co2 C44 -36.7(2) . . . . ? C51 C46 Co2 C44 -158.5(4) . . . . ? C47 C46 Co2 C44 80.1(2) . . . . ? C51 C46 Co2 C45 -121.8(4) . . . . ? C47 C46 Co2 C45 116.8(3) . . . . ? C45 C46 Co2 S3 47.4(2) . . . . ? C51 C46 Co2 S3 -74.4(3) . . . . ? C47 C46 Co2 S3 164.13(17) . . . . ? C45 C46 Co2 S4 144.7(2) . . . . ? C51 C46 Co2 S4 22.9(3) . . . . ? C47 C46 Co2 S4 -98.56(19) . . . . ? C57 C56 Co3 C73 155.0(3) . . . . ? C57 C56 Co3 C70 84.4(4) . . . . ? C57 C56 Co3 C69 119.3(4) . . . . ? C57 C56 Co3 C72 156.4(3) . . . . ? C57 C56 Co3 C71 83.8(4) . . . . ? C57 C56 Co3 S5 -17.0(4) . . . . ? C57 C56 Co3 S6 -111.9(4) . . . . ? C72 C73 Co3 C56 178.8(2) . . . . ? C69 C73 Co3 C56 -63.4(2) . . . . ? C78 C73 Co3 C56 57.1(3) . . . . ? C72 C73 Co3 C70 -79.5(2) . . . . ? C69 C73 Co3 C70 38.3(2) . . . . ? C78 C73 Co3 C70 158.7(3) . . . . ? C72 C73 Co3 C69 -117.8(3) . . . . ? C78 C73 Co3 C69 120.5(4) . . . . ? C69 C73 Co3 C72 117.8(3) . . . . ? C78 C73 Co3 C72 -121.7(4) . . . . ? C72 C73 Co3 C71 -35.30(19) . . . . ? C69 C73 Co3 C71 82.5(2) . . . . ? C78 C73 Co3 C71 -157.0(3) . . . . ? C72 C73 Co3 S5 -20.7(4) . . . . ? C69 C73 Co3 S5 97.1(3) . . . . ? C78 C73 Co3 S5 -142.5(3) . . . . ? C72 C73 Co3 S6 92.36(19) . . . . ? C69 C73 Co3 S6 -149.83(19) . . . . ? C78 C73 Co3 S6 -29.4(3) . . . . ? C69 C70 Co3 C56 63.2(2) . . . . ? C71 C70 Co3 C56 -179.5(2) . . . . ? C75 C70 Co3 C56 -56.6(3) . . . . ? C69 C70 Co3 C73 -39.06(19) . . . . ? C71 C70 Co3 C73 78.2(2) . . . . ? C75 C70 Co3 C73 -158.8(3) . . . . ? C71 C70 Co3 C69 117.3(3) . . . . ? C75 C70 Co3 C69 -119.8(4) . . . . ? C69 C70 Co3 C72 -82.2(2) . . . . ? C71 C70 Co3 C72 35.08(19) . . . . ? C75 C70 Co3 C72 158.0(3) . . . . ? C69 C70 Co3 C71 -117.3(3) . . . . ? C75 C70 Co3 C71 122.9(4) . . . . ? C69 C70 Co3 S5 161.87(17) . . . . ? C71 C70 Co3 S5 -80.84(19) . . . . ? C75 C70 Co3 S5 42.1(3) . . . . ? C69 C70 Co3 S6 -62.9(4) . . . . ? C71 C70 Co3 S6 54.4(4) . . . . ? C75 C70 Co3 S6 177.3(2) . . . . ? C70 C69 Co3 C56 -121.4(2) . . . . ? C74 C69 Co3 C56 1.0(4) . . . . ? C73 C69 Co3 C56 121.4(2) . . . . ? C70 C69 Co3 C73 117.2(3) . . . . ? C74 C69 Co3 C73 -120.4(4) . . . . ? C74 C69 Co3 C70 122.4(4) . . . . ? C73 C69 Co3 C70 -117.2(3) . . . . ? C70 C69 Co3 C72 79.6(2) . . . . ? C74 C69 Co3 C72 -158.0(4) . . . . ? C73 C69 Co3 C72 -37.6(2) . . . . ? C70 C69 Co3 C71 38.74(18) . . . . ? C74 C69 Co3 C71 161.2(4) . . . . ? C73 C69 Co3 C71 -78.5(2) . . . . ? C70 C69 Co3 S5 -26.4(2) . . . . ? C74 C69 Co3 S5 96.0(4) . . . . ? C73 C69 Co3 S5 -143.63(17) . . . . ? C70 C69 Co3 S6 156.84(15) . . . . ? C74 C69 Co3 S6 -80.8(4) . . . . ? C73 C69 Co3 S6 39.6(2) . . . . ? C71 C72 Co3 C56 -122.3(3) . . . . ? C73 C72 Co3 C56 -2.1(4) . . . . ? C77 C72 Co3 C56 115.0(4) . . . . ? C71 C72 Co3 C73 -120.2(3) . . . . ? C77 C72 Co3 C73 117.1(4) . . . . ? C71 C72 Co3 C70 -37.7(2) . . . . ? C73 C72 Co3 C70 82.5(2) . . . . ? C77 C72 Co3 C70 -160.4(4) . . . . ? C71 C72 Co3 C69 -81.4(2) . . . . ? C73 C72 Co3 C69 38.8(2) . . . . ? C77 C72 Co3 C69 156.0(3) . . . . ? C73 C72 Co3 C71 120.2(3) . . . . ? C77 C72 Co3 C71 -122.6(4) . . . . ? C71 C72 Co3 S5 50.3(2) . . . . ? C73 C72 Co3 S5 170.54(17) . . . . ? C77 C72 Co3 S5 -72.3(3) . . . . ? C71 C72 Co3 S6 148.9(2) . . . . ? C73 C72 Co3 S6 -90.90(19) . . . . ? C77 C72 Co3 S6 26.2(3) . . . . ? C72 C71 Co3 C56 121.1(3) . . . . ? C70 C71 Co3 C56 0.9(4) . . . . ? C76 C71 Co3 C56 -114.4(3) . . . . ? C72 C71 Co3 C73 37.2(2) . . . . ? C70 C71 Co3 C73 -83.1(2) . . . . ? C76 C71 Co3 C73 161.7(3) . . . . ? C72 C71 Co3 C70 120.2(3) . . . . ? C76 C71 Co3 C70 -115.3(4) . . . . ? C72 C71 Co3 C69 81.9(2) . . . . ? C70 C71 Co3 C69 -38.3(2) . . . . ? C76 C71 Co3 C69 -153.6(3) . . . . ? C70 C71 Co3 C72 -120.2(3) . . . . ? C76 C71 Co3 C72 124.5(4) . . . . ? C72 C71 Co3 S5 -136.9(2) . . . . ? C70 C71 Co3 S5 102.90(19) . . . . ? C76 C71 Co3 S5 -12.4(3) . . . . ? C72 C71 Co3 S6 -39.4(2) . . . . ? C70 C71 Co3 S6 -159.66(16) . . . . ? C76 C71 Co3 S6 85.1(3) . . . . ? C10 C9 O2 C12 4.1(3) . . . . ? C3 C9 O2 C12 176.1(4) . . . . ? C11 C12 O2 C9 -5.7(3) . . . . ? C15 C16 O4 C13 6.5(4) . . . . ? C14 C13 O4 C16 -7.4(3) . . . . ? C8 C13 O4 C16 177.5(3) . . . . ? C36 C35 O6 C38 -1.2(3) . . . . ? C29 C35 O6 C38 -175.1(4) . . . . ? C37 C38 O6 C35 1.4(3) . . . . ? C40 C39 O8 C42 2.5(3) . . . . ? C34 C39 O8 C42 -176.5(3) . . . . ? C41 C42 O8 C39 -6.1(4) . . . . ? C62 C61 O10 C64 -1.6(4) . . . . ? C55 C61 O10 C64 -174.9(4) . . . . ? C63 C64 O10 C61 0.2(4) . . . . ? C66 C65 O12 C68 -0.2(4) . . . . ? C60 C65 O12 C68 -179.3(3) . . . . ? C67 C68 O12 C65 1.6(4) . . . . ? C6 C7 S1 C1 -98.3(3) . . . . ? C8 C7 S1 C1 86.4(3) . . . . ? C6 C7 S1 Co1 15.2(3) . . . . ? C8 C7 S1 Co1 -160.1(2) . . . . ? C2 C1 S1 C7 116.0(2) . . . . ? B3 C1 S1 C7 46.0(3) . . . . ? B6 C1 S1 C7 -176.2(2) . . . . ? B4 C1 S1 C7 -28.9(3) . . . . ? B5 C1 S1 C7 -105.1(3) . . . . ? C2 C1 S1 Co1 -1.0(2) . . . . ? B3 C1 S1 Co1 -71.1(2) . . . . ? B6 C1 S1 Co1 66.8(2) . . . . ? B4 C1 S1 Co1 -146.0(2) . . . . ? B5 C1 S1 Co1 137.8(2) . . . . ? C4 Co1 S1 C7 -21.52(15) . . . . ? C20 Co1 S1 C7 134.5(3) . . . . ? C18 Co1 S1 C7 87.54(15) . . . . ? C19 Co1 S1 C7 69.44(17) . . . . ? C17 Co1 S1 C7 127.19(15) . . . . ? C21 Co1 S1 C7 155.61(16) . . . . ? S2 Co1 S1 C7 -106.85(11) . . . . ? C4 Co1 S1 C1 89.15(15) . . . . ? C20 Co1 S1 C1 -114.9(3) . . . . ? C18 Co1 S1 C1 -161.79(14) . . . . ? C19 Co1 S1 C1 -179.89(17) . . . . ? C17 Co1 S1 C1 -122.14(14) . . . . ? C21 Co1 S1 C1 -93.72(16) . . . . ? S2 Co1 S1 C1 3.83(10) . . . . ? C1 C2 S2 Co1 6.0(2) . . . . ? B7 C2 S2 Co1 -135.5(2) . . . . ? B8 C2 S2 Co1 147.0(2) . . . . ? B6 C2 S2 Co1 -63.1(2) . . . . ? B3 C2 S2 Co1 74.7(2) . . . . ? C4 Co1 S2 C2 -100.82(15) . . . . ? C20 Co1 S2 C2 154.36(15) . . . . ? C18 Co1 S2 C2 122.6(4) . . . . ? C19 Co1 S2 C2 178.15(17) . . . . ? C17 Co1 S2 C2 90.29(16) . . . . ? C21 Co1 S2 C2 114.48(15) . . . . ? S1 Co1 S2 C2 -5.44(11) . . . . ? C32 C33 S3 C27 96.0(3) . . . . ? C34 C33 S3 C27 -87.0(3) . . . . ? C32 C33 S3 Co2 -17.9(3) . . . . ? C34 C33 S3 Co2 159.1(2) . . . . ? C28 C27 S3 C33 -115.7(2) . . . . ? B16 C27 S3 C33 -44.1(3) . . . . ? B15 C27 S3 C33 31.2(3) . . . . ? B13 C27 S3 C33 175.5(2) . . . . ? B14 C27 S3 C33 107.0(3) . . . . ? C28 C27 S3 Co2 2.5(2) . . . . ? B16 C27 S3 Co2 74.1(2) . . . . ? B15 C27 S3 Co2 149.4(2) . . . . ? B13 C27 S3 Co2 -66.3(2) . . . . ? B14 C27 S3 Co2 -134.8(2) . . . . ? C30 Co2 S3 C33 21.00(16) . . . . ? C43 Co2 S3 C33 -72.54(17) . . . . ? C47 Co2 S3 C33 -131.2(3) . . . . ? C44 Co2 S3 C33 -91.62(11) . . . . ? C45 Co2 S3 C33 -131.13(11) . . . . ? C46 Co2 S3 C33 -158.71(12) . . . . ? S4 Co2 S3 C33 105.13(11) . . . . ? C30 Co2 S3 C27 -89.82(16) . . . . ? C43 Co2 S3 C27 176.65(16) . . . . ? C47 Co2 S3 C27 118.0(3) . . . . ? C44 Co2 S3 C27 157.57(11) . . . . ? C45 Co2 S3 C27 118.06(11) . . . . ? C46 Co2 S3 C27 90.47(12) . . . . ? S4 Co2 S3 C27 -5.69(11) . . . . ? C27 C28 S4 Co2 -7.3(2) . . . . ? B18 C28 S4 Co2 135.2(2) . . . . ? B17 C28 S4 Co2 -148.0(2) . . . . ? B13 C28 S4 Co2 62.7(2) . . . . ? B16 C28 S4 Co2 -76.1(2) . . . . ? C30 Co2 S4 C28 102.08(15) . . . . ? C43 Co2 S4 C28 -175.06(15) . . . . ? C47 Co2 S4 C28 -153.75(12) . . . . ? C44 Co2 S4 C28 -116.4(3) . . . . ? C45 Co2 S4 C28 -86.89(12) . . . . ? S3 Co2 S4 C28 7.22(11) . . . . ? C46 Co2 S4 C28 -112.79(11) . . . . ? C58 C59 S5 C53 99.4(3) . . . . ? C60 C59 S5 C53 -88.2(3) . . . . ? C58 C59 S5 Co3 -15.5(3) . . . . ? C60 C59 S5 Co3 156.9(2) . . . . ? B24 C53 S5 C59 102.0(2) . . . . ? C54 C53 S5 C59 -116.7(2) . . . . ? B23 C53 S5 C59 175.43(17) . . . . ? B25 C53 S5 C59 26.2(2) . . . . ? B26 C53 S5 C59 -48.0(2) . . . . ? B24 C53 S5 Co3 -140.23(18) . . . . ? C54 C53 S5 Co3 1.1(2) . . . . ? B23 C53 S5 Co3 -66.83(18) . . . . ? B25 C53 S5 Co3 143.92(17) . . . . ? B26 C53 S5 Co3 69.70(19) . . . . ? C56 Co3 S5 C59 22.44(16) . . . . ? C73 Co3 S5 C59 -138.9(3) . . . . ? C70 Co3 S5 C59 -85.99(15) . . . . ? C69 Co3 S5 C59 -69.19(19) . . . . ? C72 Co3 S5 C59 -153.54(16) . . . . ? C71 Co3 S5 C59 -125.68(15) . . . . ? S6 Co3 S5 C59 108.23(12) . . . . ? C56 Co3 S5 C53 -88.72(16) . . . . ? C73 Co3 S5 C53 110.0(3) . . . . ? C70 Co3 S5 C53 162.86(14) . . . . ? C69 Co3 S5 C53 179.66(17) . . . . ? C72 Co3 S5 C53 95.31(15) . . . . ? C71 Co3 S5 C53 123.16(14) . . . . ? S6 Co3 S5 C53 -2.93(11) . . . . ? C53 C54 S6 Co3 -4.1(3) . . . . ? B28 C54 S6 Co3 137.04(19) . . . . ? B27 C54 S6 Co3 -145.44(19) . . . . ? B23 C54 S6 Co3 64.3(2) . . . . ? B26 C54 S6 Co3 -74.1(2) . . . . ? C56 Co3 S6 C54 98.90(17) . . . . ? C73 Co3 S6 C54 -153.77(16) . . . . ? C70 Co3 S6 C54 -131.8(3) . . . . ? C69 Co3 S6 C54 -178.42(17) . . . . ? C72 Co3 S6 C54 -114.23(16) . . . . ? C71 Co3 S6 C54 -91.46(17) . . . . ? S5 Co3 S6 C54 3.84(13) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 1.258 _refine_diff_density_min -1.312 _refine_diff_density_rms 0.063 #===>END #================================================ data_COMPLEX-6 _database_code_depnum_ccdc_archive 'CCDC 785077' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H45 B10 Co Fe2 O2 S2' _chemical_formula_sum 'C38 H45 B10 Co Fe2 O2 S2' _chemical_formula_weight 876.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.229(3) _cell_length_b 13.2583(19) _cell_length_c 14.151(3) _cell_angle_alpha 98.886(3) _cell_angle_beta 115.027(2) _cell_angle_gamma 99.529(3) _cell_volume 1984.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2269 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 23.19 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 900 _exptl_absorpt_coefficient_mu 1.275 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6933 _exptl_absorpt_correction_T_max 0.7495 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10677 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0770 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7593 _reflns_number_gt 5195 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7593 _refine_ls_number_parameters 501 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1549 _refine_ls_wR_factor_gt 0.1496 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.4791(5) 0.6030(4) 0.3265(4) 0.0403(11) Uani 1 1 d . . . H3A H 0.4514 0.6443 0.3698 0.048 Uiso 1 1 d R . . B4 B 0.6307(5) 0.5767(4) 0.3833(5) 0.0413(12) Uani 1 1 d . . . H4A H 0.6864 0.6033 0.4590 0.050 Uiso 1 1 d R . . B5 B 0.6890(6) 0.5748(4) 0.2861(5) 0.0433(12) Uani 1 1 d . . . H5A H 0.7765 0.5999 0.3078 0.052 Uiso 1 1 d R . . B6 B 0.5723(5) 0.5992(4) 0.1694(4) 0.0421(12) Uani 1 1 d . . . H6A H 0.5966 0.6387 0.1269 0.051 Uiso 1 1 d R . . B7 B 0.4380(5) 0.4960(4) 0.1165(5) 0.0405(11) Uani 1 1 d . . . H7A H 0.3805 0.4744 0.0410 0.049 Uiso 1 1 d R . . B8 B 0.3813(5) 0.4979(4) 0.2151(4) 0.0419(12) Uani 1 1 d . . . H8A H 0.2932 0.4779 0.1927 0.050 Uiso 1 1 d R . . B9 B 0.4923(5) 0.4738(4) 0.3306(5) 0.0435(12) Uani 1 1 d . . . H9A H 0.4694 0.4368 0.3754 0.052 Uiso 1 1 d R . . B10 B 0.6218(6) 0.4542(4) 0.3059(5) 0.0463(13) Uani 1 1 d . . . H10A H 0.6701 0.4070 0.3371 0.056 Uiso 1 1 d R . . B11 B 0.5858(6) 0.4696(4) 0.1723(5) 0.0461(13) Uani 1 1 d . . . H11A H 0.6136 0.4311 0.1273 0.055 Uiso 1 1 d R . . B12 B 0.4638(6) 0.4067(5) 0.1989(5) 0.0482(13) Uani 1 1 d . . . H12A H 0.4241 0.3325 0.1696 0.058 Uiso 1 1 d R . . C1 C 0.5964(4) 0.6544(4) 0.2965(4) 0.0391(10) Uani 1 1 d . . . C2 C 0.4544(4) 0.6122(3) 0.1978(4) 0.0390(10) Uani 1 1 d . . . C3 C 0.3097(4) 0.8929(3) 0.2939(4) 0.0387(10) Uani 1 1 d . . . C4 C 0.4392(4) 0.8761(4) 0.3305(4) 0.0376(10) Uani 1 1 d . . . C5 C 0.4932(4) 0.8755(4) 0.4362(4) 0.0396(10) Uani 1 1 d . . . H5 H 0.4429 0.8795 0.4702 0.048 Uiso 1 1 calc R . . C6 C 0.6182(4) 0.8693(3) 0.5027(3) 0.0369(10) Uani 1 1 d . . . H6 H 0.6488 0.8937 0.5767 0.044 Uiso 1 1 calc R . . C7 C 0.6961(4) 0.8321(3) 0.4696(4) 0.0393(10) Uani 1 1 d . . . C8 C 0.8306(4) 0.8388(4) 0.5475(4) 0.0403(10) Uani 1 1 d . . . C9 C 0.2214(4) 0.8311(4) 0.3242(4) 0.0395(10) Uani 1 1 d . . . C10 C 0.1203(4) 0.8701(4) 0.3316(4) 0.0414(10) Uani 1 1 d . . . H10 H 0.1029 0.9341 0.3202 0.050 Uiso 1 1 calc R . . C11 C 0.0534(5) 0.7930(4) 0.3594(4) 0.0441(11) Uani 1 1 d . . . H11 H -0.0147 0.7984 0.3715 0.053 Uiso 1 1 calc R . . C12 C 0.1078(5) 0.7049(4) 0.3660(4) 0.0447(11) Uani 1 1 d . . . H12 H 0.0798 0.6427 0.3810 0.054 Uiso 1 1 calc R . . C13 C 0.2132(5) 0.7294(4) 0.3453(4) 0.0432(11) Uani 1 1 d . . . H13 H 0.2663 0.6866 0.3456 0.052 Uiso 1 1 calc R . . C14 C 0.0442(5) 0.7327(4) 0.0701(4) 0.0506(12) Uani 1 1 d . . . H14 H 0.1053 0.7709 0.0573 0.061 Uiso 1 1 calc R . . C15 C -0.0575(5) 0.7691(4) 0.0774(4) 0.0535(13) Uani 1 1 d . . . H15 H -0.0744 0.8342 0.0704 0.064 Uiso 1 1 calc R . . C16 C -0.1273(5) 0.6843(4) 0.0977(4) 0.0568(14) Uani 1 1 d . . . H16 H -0.1988 0.6855 0.1056 0.068 Uiso 1 1 calc R . . C17 C -0.0709(5) 0.5983(4) 0.1037(5) 0.0577(14) Uani 1 1 d . . . H17 H -0.0974 0.5344 0.1167 0.069 Uiso 1 1 calc R . . C18 C 0.0357(5) 0.6305(4) 0.0855(4) 0.0531(13) Uani 1 1 d . . . H18 H 0.0902 0.5897 0.0843 0.064 Uiso 1 1 calc R . . C19 C 0.8569(4) 0.8340(4) 0.6591(4) 0.0430(11) Uani 1 1 d . . . C20 C 0.7802(5) 0.7791(4) 0.6975(4) 0.0455(11) Uani 1 1 d . . . H20 H 0.6987 0.7378 0.6557 0.055 Uiso 1 1 calc R . . C21 C 0.8497(5) 0.7986(4) 0.8094(4) 0.0504(12) Uani 1 1 d . . . H21 H 0.8217 0.7711 0.8541 0.060 Uiso 1 1 calc R . . C22 C 0.9661(5) 0.8646(4) 0.8433(4) 0.0520(13) Uani 1 1 d . . . H22 H 1.0279 0.8904 0.9144 0.062 Uiso 1 1 calc R . . C23 C 0.9761(5) 0.8877(4) 0.7477(4) 0.0541(13) Uani 1 1 d . . . H23 H 1.0447 0.9281 0.7459 0.065 Uiso 1 1 calc R . . C24 C 0.9595(5) 0.6233(4) 0.6302(4) 0.0524(13) Uani 1 1 d . . . H24 H 0.9384 0.6223 0.5587 0.063 Uiso 1 1 calc R . . C25 C 0.8801(5) 0.5711(4) 0.6659(4) 0.0540(13) Uani 1 1 d . . . H25 H 0.7978 0.5314 0.6246 0.065 Uiso 1 1 calc R . . C26 C 0.9558(5) 0.5933(4) 0.7826(4) 0.0489(12) Uani 1 1 d . . . H26 H 0.9294 0.5658 0.8282 0.059 Uiso 1 1 calc R . . C27 C 1.0739(5) 0.6618(4) 0.8170(4) 0.0461(11) Uani 1 1 d . . . H27 H 1.1363 0.6906 0.8875 0.055 Uiso 1 1 calc R . . C28 C 1.0775(5) 0.6778(4) 0.7200(4) 0.0488(12) Uani 1 1 d . . . H28 H 1.1454 0.7171 0.7164 0.059 Uiso 1 1 calc R . . C29 C 0.6351(5) 0.9196(4) 0.1694(4) 0.0412(10) Uani 1 1 d . . . C30 C 0.6450(4) 1.0003(4) 0.2583(4) 0.0400(10) Uani 1 1 d . . . C31 C 0.5321(5) 1.0254(4) 0.2277(4) 0.0436(11) Uani 1 1 d . . . C32 C 0.4420(5) 0.9558(4) 0.1240(4) 0.0415(10) Uani 1 1 d . . . C33 C 0.5118(5) 0.8947(4) 0.0876(4) 0.0429(11) Uani 1 1 d . . . C34 C 0.7406(5) 0.8802(4) 0.1622(4) 0.0464(11) Uani 1 1 d . . . H34A H 0.7084 0.8101 0.1158 0.070 Uiso 1 1 calc R . . H34B H 0.8004 0.8791 0.2327 0.070 Uiso 1 1 calc R . . H34C H 0.7805 0.9264 0.1335 0.070 Uiso 1 1 calc R . . C35 C 0.7687(5) 1.0519(4) 0.3595(4) 0.0584(15) Uani 1 1 d . . . H35A H 0.8125 1.1124 0.3484 0.088 Uiso 1 1 calc R . . H35B H 0.8186 1.0021 0.3743 0.088 Uiso 1 1 calc R . . H35C H 0.7528 1.0738 0.4193 0.088 Uiso 1 1 calc R . . C36 C 0.5084(4) 1.1176(3) 0.2860(4) 0.0413(10) Uani 1 1 d . . . H36A H 0.5425 1.1192 0.3612 0.062 Uiso 1 1 calc R . . H36B H 0.4201 1.1104 0.2566 0.062 Uiso 1 1 calc R . . H36C H 0.5477 1.1821 0.2774 0.062 Uiso 1 1 calc R . . C37 C 0.3126(5) 0.9617(4) 0.0532(4) 0.0491(12) Uani 1 1 d . . . H37A H 0.2704 0.9740 0.0960 0.074 Uiso 1 1 calc R . . H37B H 0.2676 0.8963 -0.0010 0.074 Uiso 1 1 calc R . . H37C H 0.3168 1.0186 0.0193 0.074 Uiso 1 1 calc R . . C38 C 0.4565(5) 0.8188(4) -0.0212(4) 0.0468(12) Uani 1 1 d . . . H38A H 0.5178 0.7843 -0.0260 0.070 Uiso 1 1 calc R . . H38B H 0.4311 0.8567 -0.0762 0.070 Uiso 1 1 calc R . . H38C H 0.3853 0.7668 -0.0311 0.070 Uiso 1 1 calc R . . Co1 Co 0.51289(6) 0.86516(4) 0.23398(5) 0.03374(16) Uani 1 1 d . . . Fe1 Fe 0.05413(6) 0.73292(5) 0.21665(6) 0.04153(18) Uani 1 1 d . . . Fe2 Fe 0.93824(7) 0.73010(6) 0.73565(6) 0.0518(2) Uani 1 1 d . . . O1 O 0.2773(3) 0.9607(3) 0.2447(3) 0.0415(7) Uani 1 1 d . . . O2 O 0.9081(3) 0.8520(3) 0.5177(3) 0.0430(8) Uani 1 1 d . . . S1 S 0.65915(10) 0.79640(8) 0.33306(9) 0.0356(2) Uani 1 1 d . . . S2 S 0.37063(11) 0.70691(9) 0.14634(10) 0.0419(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.040(3) 0.036(3) 0.039(3) 0.011(2) 0.015(2) 0.005(2) B4 0.041(3) 0.035(3) 0.045(3) 0.015(2) 0.018(2) 0.006(2) B5 0.043(3) 0.038(3) 0.047(3) 0.011(2) 0.021(3) 0.006(2) B6 0.042(3) 0.035(3) 0.042(3) 0.006(2) 0.017(2) 0.000(2) B7 0.041(3) 0.032(2) 0.046(3) 0.005(2) 0.022(2) 0.001(2) B8 0.044(3) 0.036(3) 0.041(3) 0.010(2) 0.018(2) 0.001(2) B9 0.042(3) 0.037(3) 0.050(3) 0.015(2) 0.020(3) 0.005(2) B10 0.050(3) 0.038(3) 0.053(3) 0.014(2) 0.026(3) 0.010(2) B11 0.046(3) 0.040(3) 0.048(3) 0.010(2) 0.020(3) 0.008(2) B12 0.052(3) 0.034(3) 0.053(3) 0.010(2) 0.023(3) 0.003(2) C1 0.038(2) 0.032(2) 0.039(2) 0.0100(18) 0.012(2) 0.0030(19) C2 0.039(2) 0.031(2) 0.036(2) 0.0044(18) 0.012(2) -0.0007(19) C3 0.037(2) 0.032(2) 0.041(2) 0.0114(18) 0.011(2) 0.0086(19) C4 0.033(2) 0.039(2) 0.034(2) 0.0126(19) 0.0089(19) 0.0067(19) C5 0.036(2) 0.039(2) 0.035(2) 0.0161(19) 0.0080(19) 0.0051(19) C6 0.030(2) 0.037(2) 0.028(2) 0.0033(18) 0.0059(18) -0.0060(18) C7 0.034(2) 0.031(2) 0.035(2) 0.0049(18) 0.0039(19) 0.0027(19) C8 0.034(2) 0.039(2) 0.037(2) 0.0105(19) 0.009(2) 0.0014(19) C9 0.033(2) 0.042(3) 0.034(2) 0.012(2) 0.0077(19) 0.005(2) C10 0.038(2) 0.039(2) 0.038(2) 0.0063(19) 0.014(2) 0.000(2) C11 0.042(3) 0.042(3) 0.044(3) 0.014(2) 0.017(2) 0.001(2) C12 0.043(3) 0.043(3) 0.046(3) 0.014(2) 0.020(2) 0.002(2) C13 0.040(3) 0.045(3) 0.041(3) 0.019(2) 0.014(2) 0.004(2) C14 0.053(3) 0.047(3) 0.035(2) 0.005(2) 0.007(2) 0.012(2) C15 0.042(3) 0.052(3) 0.041(3) 0.006(2) -0.001(2) 0.009(2) C16 0.044(3) 0.045(3) 0.051(3) -0.003(2) 0.002(2) 0.002(2) C17 0.051(3) 0.042(3) 0.056(3) -0.003(2) 0.011(3) 0.001(2) C18 0.055(3) 0.042(3) 0.044(3) 0.003(2) 0.011(2) 0.007(2) C19 0.039(2) 0.037(2) 0.035(2) 0.0058(18) 0.005(2) -0.002(2) C20 0.045(3) 0.052(3) 0.031(2) 0.014(2) 0.010(2) 0.010(2) C21 0.048(3) 0.055(3) 0.034(2) 0.016(2) 0.003(2) 0.016(2) C22 0.047(3) 0.049(3) 0.039(3) 0.016(2) -0.002(2) 0.016(2) C23 0.044(3) 0.049(3) 0.042(3) 0.015(2) -0.003(2) 0.003(2) C24 0.044(3) 0.060(3) 0.044(3) 0.019(2) 0.008(2) 0.019(3) C25 0.043(3) 0.048(3) 0.051(3) 0.014(2) 0.004(2) 0.009(2) C26 0.039(3) 0.050(3) 0.049(3) 0.016(2) 0.012(2) 0.009(2) C27 0.042(3) 0.045(3) 0.042(3) 0.013(2) 0.012(2) 0.007(2) C28 0.046(3) 0.050(3) 0.043(3) 0.022(2) 0.011(2) 0.010(2) C29 0.043(3) 0.039(2) 0.037(2) 0.0118(19) 0.018(2) 0.001(2) C30 0.040(2) 0.034(2) 0.036(2) 0.0076(18) 0.013(2) -0.0032(19) C31 0.048(3) 0.030(2) 0.043(3) 0.0096(19) 0.014(2) 0.003(2) C32 0.044(3) 0.033(2) 0.038(2) 0.0141(19) 0.011(2) 0.003(2) C33 0.044(3) 0.043(3) 0.033(2) 0.0091(19) 0.014(2) -0.001(2) C34 0.047(3) 0.047(3) 0.043(3) 0.013(2) 0.019(2) 0.008(2) C35 0.050(3) 0.044(3) 0.047(3) 0.010(2) 0.002(2) -0.016(2) C36 0.042(3) 0.031(2) 0.043(3) 0.0144(19) 0.013(2) 0.0055(19) C37 0.048(3) 0.044(3) 0.043(3) 0.018(2) 0.009(2) 0.008(2) C38 0.045(3) 0.053(3) 0.035(2) 0.006(2) 0.022(2) -0.010(2) Co1 0.0354(3) 0.0283(3) 0.0280(3) 0.0076(2) 0.0092(2) -0.0010(2) Fe1 0.0372(4) 0.0342(3) 0.0419(4) 0.0091(3) 0.0104(3) 0.0030(3) Fe2 0.0445(4) 0.0490(4) 0.0458(4) 0.0137(3) 0.0067(3) 0.0086(3) O1 0.0467(19) 0.0387(16) 0.0416(17) 0.0163(14) 0.0169(15) 0.0206(15) O2 0.0376(18) 0.0434(18) 0.0441(18) 0.0205(15) 0.0146(15) 0.0034(14) S1 0.0346(6) 0.0296(5) 0.0334(5) 0.0076(4) 0.0106(4) -0.0005(4) S2 0.0368(6) 0.0325(5) 0.0395(6) 0.0102(4) 0.0055(5) -0.0013(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B3 C1 1.727(7) . ? B3 B8 1.742(8) . ? B3 C2 1.743(7) . ? B3 B9 1.756(7) . ? B3 B4 1.802(8) . ? B3 H3A 0.9601 . ? B4 C1 1.687(7) . ? B4 B9 1.771(8) . ? B4 B10 1.772(8) . ? B4 B5 1.796(8) . ? B4 H4A 0.9600 . ? B5 C1 1.705(7) . ? B5 B11 1.771(8) . ? B5 B6 1.787(8) . ? B5 B10 1.792(8) . ? B5 H5A 0.9600 . ? B6 C2 1.680(7) . ? B6 C1 1.713(7) . ? B6 B7 1.741(7) . ? B6 B11 1.758(8) . ? B6 H6A 0.9600 . ? B7 C2 1.701(7) . ? B7 B12 1.760(8) . ? B7 B11 1.761(8) . ? B7 B8 1.799(7) . ? B7 H7A 0.9600 . ? B8 C2 1.733(7) . ? B8 B9 1.746(8) . ? B8 B12 1.746(8) . ? B8 H8A 0.9599 . ? B9 B12 1.794(8) . ? B9 B10 1.809(8) . ? B9 H9A 0.9601 . ? B10 B12 1.803(9) . ? B10 B11 1.805(8) . ? B10 H10A 0.9600 . ? B11 B12 1.796(8) . ? B11 H11A 0.9601 . ? B12 H12A 0.9599 . ? C1 C2 1.632(6) . ? C1 S1 1.813(5) . ? C2 S2 1.798(5) . ? C3 O1 1.236(5) . ? C3 C9 1.494(6) . ? C3 C4 1.511(7) . ? C4 C5 1.358(6) . ? C4 Co1 1.929(5) . ? C5 C6 1.441(6) . ? C5 H5 0.9300 . ? C6 C7 1.353(7) . ? C6 H6 0.9300 . ? C7 C8 1.521(6) . ? C7 S1 1.752(5) . ? C8 O2 1.190(6) . ? C8 C19 1.486(6) . ? C9 C13 1.423(6) . ? C9 C10 1.453(7) . ? C9 Fe1 2.017(5) . ? C10 C11 1.410(6) . ? C10 Fe1 2.024(5) . ? C10 H10 0.9300 . ? C11 C12 1.433(7) . ? C11 Fe1 2.058(5) . ? C11 H11 0.9300 . ? C12 C13 1.436(7) . ? C12 Fe1 2.045(5) . ? C12 H12 0.9300 . ? C13 Fe1 2.039(5) . ? C13 H13 0.9300 . ? C14 C18 1.400(7) . ? C14 C15 1.442(8) . ? C14 Fe1 2.024(5) . ? C14 H14 0.9300 . ? C15 C16 1.437(8) . ? C15 Fe1 2.052(5) . ? C15 H15 0.9300 . ? C16 C17 1.422(8) . ? C16 Fe1 2.051(5) . ? C16 H16 0.9300 . ? C17 C18 1.442(8) . ? C17 Fe1 2.055(5) . ? C17 H17 0.9300 . ? C18 Fe1 2.026(5) . ? C18 H18 0.9300 . ? C19 C20 1.425(7) . ? C19 C23 1.428(7) . ? C19 Fe2 2.015(5) . ? C20 C21 1.399(6) . ? C20 Fe2 2.022(5) . ? C20 H20 0.9300 . ? C21 C22 1.379(8) . ? C21 Fe2 2.018(6) . ? C21 H21 0.9300 . ? C22 C23 1.481(8) . ? C22 Fe2 2.035(6) . ? C22 H22 0.9300 . ? C23 Fe2 2.028(5) . ? C23 H23 0.9300 . ? C24 C25 1.406(8) . ? C24 C28 1.428(7) . ? C24 Fe2 2.025(6) . ? C24 H24 0.9300 . ? C25 C26 1.461(7) . ? C25 Fe2 2.047(5) . ? C25 H25 0.9300 . ? C26 C27 1.407(7) . ? C26 Fe2 2.038(5) . ? C26 H26 0.9300 . ? C27 C28 1.438(7) . ? C27 Fe2 2.025(5) . ? C27 H27 0.9300 . ? C28 Fe2 2.023(6) . ? C28 H28 0.9300 . ? C29 C33 1.401(7) . ? C29 C30 1.468(7) . ? C29 C34 1.506(7) . ? C29 Co1 2.143(4) . ? C30 C31 1.378(7) . ? C30 C35 1.526(6) . ? C30 Co1 2.079(4) . ? C31 C32 1.448(7) . ? C31 C36 1.505(6) . ? C31 Co1 2.119(4) . ? C32 C33 1.456(7) . ? C32 C37 1.496(7) . ? C32 Co1 2.097(5) . ? C33 C38 1.502(6) . ? C33 Co1 2.161(4) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? Co1 S1 2.1929(13) . ? Co1 S2 2.2647(13) . ? 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 C1 B3 B8 103.7(4) . . ? C1 B3 C2 56.1(3) . . ? B8 B3 C2 59.6(3) . . ? C1 B3 B9 103.2(4) . . ? B8 B3 B9 59.9(3) . . ? C2 B3 B9 105.2(4) . . ? C1 B3 B4 57.0(3) . . ? B8 B3 B4 106.8(4) . . ? C2 B3 B4 102.9(4) . . ? B9 B3 B4 59.7(3) . . ? C1 B3 H3A 123.9 . . ? B8 B3 H3A 124.4 . . ? C2 B3 H3A 124.7 . . ? B9 B3 H3A 124.1 . . ? B4 B3 H3A 121.9 . . ? C1 B4 B9 104.3(4) . . ? C1 B4 B10 104.8(4) . . ? B9 B4 B10 61.4(3) . . ? C1 B4 B5 58.5(3) . . ? B9 B4 B5 109.2(4) . . ? B10 B4 B5 60.3(3) . . ? C1 B4 B3 59.2(3) . . ? B9 B4 B3 58.9(3) . . ? B10 B4 B3 108.6(4) . . ? B5 B4 B3 108.7(4) . . ? C1 B4 H4A 123.3 . . ? B9 B4 H4A 123.3 . . ? B10 B4 H4A 123.4 . . ? B5 B4 H4A 120.7 . . ? B3 B4 H4A 120.4 . . ? C1 B5 B11 103.8(4) . . ? C1 B5 B6 58.7(3) . . ? B11 B5 B6 59.2(3) . . ? C1 B5 B10 103.1(4) . . ? B11 B5 B10 60.9(3) . . ? B6 B5 B10 107.6(4) . . ? C1 B5 B4 57.5(3) . . ? B11 B5 B4 107.6(4) . . ? B6 B5 B4 106.9(4) . . ? B10 B5 B4 59.2(3) . . ? C1 B5 H5A 124.1 . . ? B11 B5 H5A 123.9 . . ? B6 B5 H5A 121.7 . . ? B10 B5 H5A 123.7 . . ? B4 B5 H5A 121.4 . . ? C2 B6 C1 57.5(3) . . ? C2 B6 B7 59.6(3) . . ? C1 B6 B7 104.7(4) . . ? C2 B6 B11 106.3(4) . . ? C1 B6 B11 104.0(4) . . ? B7 B6 B11 60.4(3) . . ? C2 B6 B5 106.0(4) . . ? C1 B6 B5 58.3(3) . . ? B7 B6 B5 108.6(4) . . ? B11 B6 B5 59.9(3) . . ? C2 B6 H6A 123.8 . . ? C1 B6 H6A 123.3 . . ? B7 B6 H6A 124.0 . . ? B11 B6 H6A 123.5 . . ? B5 B6 H6A 119.9 . . ? C2 B7 B6 58.4(3) . . ? C2 B7 B12 105.1(4) . . ? B6 B7 B12 109.0(4) . . ? C2 B7 B11 105.3(4) . . ? B6 B7 B11 60.2(3) . . ? B12 B7 B11 61.3(3) . . ? C2 B7 B8 59.3(3) . . ? B6 B7 B8 107.8(4) . . ? B12 B7 B8 58.7(3) . . ? B11 B7 B8 107.9(4) . . ? C2 B7 H7A 122.8 . . ? B6 B7 H7A 121.9 . . ? B12 B7 H7A 122.5 . . ? B11 B7 H7A 123.7 . . ? B8 B7 H7A 120.4 . . ? C2 B8 B3 60.2(3) . . ? C2 B8 B9 106.0(4) . . ? B3 B8 B9 60.5(3) . . ? C2 B8 B12 104.4(4) . . ? B3 B8 B12 110.1(4) . . ? B9 B8 B12 61.9(3) . . ? C2 B8 B7 57.5(3) . . ? B3 B8 B7 108.9(4) . . ? B9 B8 B7 109.1(4) . . ? B12 B8 B7 59.5(3) . . ? C2 B8 H8A 123.0 . . ? B3 B8 H8A 120.3 . . ? B9 B8 H8A 123.1 . . ? B12 B8 H8A 122.5 . . ? B7 B8 H8A 120.4 . . ? B8 B9 B3 59.7(3) . . ? B8 B9 B4 108.0(4) . . ? B3 B9 B4 61.5(3) . . ? B8 B9 B12 59.1(3) . . ? B3 B9 B12 107.3(4) . . ? B4 B9 B12 107.0(4) . . ? B8 B9 B10 107.7(4) . . ? B3 B9 B10 109.0(4) . . ? B4 B9 B10 59.4(3) . . ? B12 B9 B10 60.0(3) . . ? B8 B9 H9A 122.2 . . ? B3 B9 H9A 122.2 . . ? B4 B9 H9A 122.4 . . ? B12 B9 H9A 121.5 . . ? B10 B9 H9A 120.8 . . ? B4 B10 B5 60.5(3) . . ? B4 B10 B12 106.5(4) . . ? B5 B10 B12 106.7(4) . . ? B4 B10 B11 107.1(4) . . ? B5 B10 B11 59.0(3) . . ? B12 B10 B11 59.7(3) . . ? B4 B10 B9 59.3(3) . . ? B5 B10 B9 107.7(4) . . ? B12 B10 B9 59.6(3) . . ? B11 B10 B9 107.4(4) . . ? B4 B10 H10A 122.6 . . ? B5 B10 H10A 122.6 . . ? B12 B10 H10A 122.1 . . ? B11 B10 H10A 122.4 . . ? B9 B10 H10A 121.6 . . ? B6 B11 B7 59.3(3) . . ? B6 B11 B5 60.8(3) . . ? B7 B11 B5 108.4(4) . . ? B6 B11 B12 106.7(4) . . ? B7 B11 B12 59.3(3) . . ? B5 B11 B12 107.9(4) . . ? B6 B11 B10 108.3(4) . . ? B7 B11 B10 107.9(4) . . ? B5 B11 B10 60.1(3) . . ? B12 B11 B10 60.1(3) . . ? B6 B11 H11A 121.8 . . ? B7 B11 H11A 120.7 . . ? B5 B11 H11A 122.3 . . ? B12 B11 H11A 121.8 . . ? B10 B11 H11A 122.3 . . ? B8 B12 B7 61.7(3) . . ? B8 B12 B9 59.1(3) . . ? B7 B12 B9 108.7(4) . . ? B8 B12 B11 108.7(4) . . ? B7 B12 B11 59.4(3) . . ? B9 B12 B11 108.4(4) . . ? B8 B12 B10 107.9(4) . . ? B7 B12 B10 108.1(4) . . ? B9 B12 B10 60.4(3) . . ? B11 B12 B10 60.2(3) . . ? B8 B12 H12A 121.7 . . ? B7 B12 H12A 121.4 . . ? B9 B12 H12A 121.7 . . ? B11 B12 H12A 121.4 . . ? B10 B12 H12A 121.3 . . ? C2 C1 B4 113.4(4) . . ? C2 C1 B5 112.1(4) . . ? B4 C1 B5 64.0(3) . . ? C2 C1 B6 60.2(3) . . ? B4 C1 B6 115.7(4) . . ? B5 C1 B6 63.0(3) . . ? C2 C1 B3 62.4(3) . . ? B4 C1 B3 63.7(3) . . ? B5 C1 B3 116.9(4) . . ? B6 C1 B3 114.6(4) . . ? C2 C1 S1 114.2(3) . . ? B4 C1 S1 124.9(3) . . ? B5 C1 S1 118.7(3) . . ? B6 C1 S1 111.1(3) . . ? B3 C1 S1 119.1(3) . . ? C1 C2 B6 62.3(3) . . ? C1 C2 B7 110.3(4) . . ? B6 C2 B7 62.0(3) . . ? C1 C2 B8 108.2(4) . . ? B6 C2 B8 113.9(4) . . ? B7 C2 B8 63.2(3) . . ? C1 C2 B3 61.4(3) . . ? B6 C2 B3 115.4(4) . . ? B7 C2 B3 113.5(4) . . ? B8 C2 B3 60.1(3) . . ? C1 C2 S2 119.1(3) . . ? B6 C2 S2 117.6(3) . . ? B7 C2 S2 122.0(3) . . ? B8 C2 S2 121.4(3) . . ? B3 C2 S2 115.6(3) . . ? O1 C3 C9 118.9(4) . . ? O1 C3 C4 121.7(4) . . ? C9 C3 C4 119.3(4) . . ? C5 C4 C3 111.6(4) . . ? C5 C4 Co1 127.3(4) . . ? C3 C4 Co1 121.1(3) . . ? C4 C5 C6 128.5(5) . . ? C4 C5 H5 115.7 . . ? C6 C5 H5 115.7 . . ? C7 C6 C5 127.4(4) . . ? C7 C6 H6 116.3 . . ? C5 C6 H6 116.3 . . ? C6 C7 C8 122.3(4) . . ? C6 C7 S1 121.9(3) . . ? C8 C7 S1 114.8(3) . . ? O2 C8 C19 124.2(4) . . ? O2 C8 C7 118.9(4) . . ? C19 C8 C7 116.8(4) . . ? C13 C9 C10 108.4(4) . . ? C13 C9 C3 130.0(4) . . ? C10 C9 C3 121.5(4) . . ? C13 C9 Fe1 70.3(3) . . ? C10 C9 Fe1 69.2(3) . . ? C3 C9 Fe1 123.9(3) . . ? C11 C10 C9 107.4(4) . . ? C11 C10 Fe1 71.1(3) . . ? C9 C10 Fe1 68.7(3) . . ? C11 C10 H10 126.3 . . ? C9 C10 H10 126.3 . . ? Fe1 C10 H10 125.5 . . ? C10 C11 C12 108.7(4) . . ? C10 C11 Fe1 68.5(3) . . ? C12 C11 Fe1 69.1(3) . . ? C10 C11 H11 125.7 . . ? C12 C11 H11 125.7 . . ? Fe1 C11 H11 128.4 . . ? C11 C12 C13 108.1(4) . . ? C11 C12 Fe1 70.1(3) . . ? C13 C12 Fe1 69.2(3) . . ? C11 C12 H12 126.0 . . ? C13 C12 H12 126.0 . . ? Fe1 C12 H12 126.4 . . ? C9 C13 C12 107.4(4) . . ? C9 C13 Fe1 68.6(3) . . ? C12 C13 Fe1 69.6(3) . . ? C9 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? Fe1 C13 H13 127.0 . . ? C18 C14 C15 108.7(5) . . ? C18 C14 Fe1 69.8(3) . . ? C15 C14 Fe1 70.3(3) . . ? C18 C14 H14 125.6 . . ? C15 C14 H14 125.6 . . ? Fe1 C14 H14 125.8 . . ? C16 C15 C14 106.0(5) . . ? C16 C15 Fe1 69.5(3) . . ? C14 C15 Fe1 68.3(3) . . ? C16 C15 H15 127.0 . . ? C14 C15 H15 127.0 . . ? Fe1 C15 H15 126.8 . . ? C17 C16 C15 109.9(5) . . ? C17 C16 Fe1 69.9(3) . . ? C15 C16 Fe1 69.5(3) . . ? C17 C16 H16 125.0 . . ? C15 C16 H16 125.0 . . ? Fe1 C16 H16 127.1 . . ? C16 C17 C18 106.0(5) . . ? C16 C17 Fe1 69.6(3) . . ? C18 C17 Fe1 68.2(3) . . ? C16 C17 H17 127.0 . . ? C18 C17 H17 127.0 . . ? Fe1 C17 H17 126.8 . . ? C14 C18 C17 109.4(5) . . ? C14 C18 Fe1 69.7(3) . . ? C17 C18 Fe1 70.4(3) . . ? C14 C18 H18 125.3 . . ? C17 C18 H18 125.3 . . ? Fe1 C18 H18 126.1 . . ? C20 C19 C23 109.3(4) . . ? C20 C19 C8 130.2(4) . . ? C23 C19 C8 120.5(4) . . ? C20 C19 Fe2 69.6(3) . . ? C23 C19 Fe2 69.8(3) . . ? C8 C19 Fe2 125.5(4) . . ? C21 C20 C19 107.7(5) . . ? C21 C20 Fe2 69.6(3) . . ? C19 C20 Fe2 69.1(3) . . ? C21 C20 H20 126.1 . . ? C19 C20 H20 126.1 . . ? Fe2 C20 H20 126.8 . . ? C22 C21 C20 109.8(5) . . ? C22 C21 Fe2 70.7(3) . . ? C20 C21 Fe2 69.9(3) . . ? C22 C21 H21 125.1 . . ? C20 C21 H21 125.1 . . ? Fe2 C21 H21 125.8 . . ? C21 C22 C23 108.6(4) . . ? C21 C22 Fe2 69.5(3) . . ? C23 C22 Fe2 68.4(3) . . ? C21 C22 H22 125.7 . . ? C23 C22 H22 125.7 . . ? Fe2 C22 H22 128.1 . . ? C19 C23 C22 104.5(5) . . ? C19 C23 Fe2 68.9(3) . . ? C22 C23 Fe2 68.9(3) . . ? C19 C23 H23 127.7 . . ? C22 C23 H23 127.7 . . ? Fe2 C23 H23 126.1 . . ? C25 C24 C28 109.9(5) . . ? C25 C24 Fe2 70.6(3) . . ? C28 C24 Fe2 69.3(3) . . ? C25 C24 H24 125.1 . . ? C28 C24 H24 125.1 . . ? Fe2 C24 H24 126.6 . . ? C24 C25 C26 104.6(5) . . ? C24 C25 Fe2 69.0(3) . . ? C26 C25 Fe2 68.7(3) . . ? C24 C25 H25 127.7 . . ? C26 C25 H25 127.7 . . ? Fe2 C25 H25 126.2 . . ? C27 C26 C25 111.3(5) . . ? C27 C26 Fe2 69.2(3) . . ? C25 C26 Fe2 69.3(3) . . ? C27 C26 H26 124.3 . . ? C25 C26 H26 124.3 . . ? Fe2 C26 H26 128.8 . . ? C26 C27 C28 105.3(5) . . ? C26 C27 Fe2 70.2(3) . . ? C28 C27 Fe2 69.1(3) . . ? C26 C27 H27 127.3 . . ? C28 C27 H27 127.3 . . ? Fe2 C27 H27 124.9 . . ? C24 C28 C27 108.7(5) . . ? C24 C28 Fe2 69.4(3) . . ? C27 C28 Fe2 69.3(3) . . ? C24 C28 H28 125.7 . . ? C27 C28 H28 125.7 . . ? Fe2 C28 H28 127.3 . . ? C33 C29 C30 107.0(4) . . ? C33 C29 C34 126.3(4) . . ? C30 C29 C34 126.4(4) . . ? C33 C29 Co1 71.7(3) . . ? C30 C29 Co1 67.3(2) . . ? C34 C29 Co1 131.1(3) . . ? C31 C30 C29 108.6(4) . . ? C31 C30 C35 129.0(5) . . ? C29 C30 C35 122.0(5) . . ? C31 C30 Co1 72.4(3) . . ? C29 C30 Co1 72.0(2) . . ? C35 C30 Co1 126.8(3) . . ? C30 C31 C32 109.1(4) . . ? C30 C31 C36 125.8(4) . . ? C32 C31 C36 124.8(5) . . ? C30 C31 Co1 69.3(3) . . ? C32 C31 Co1 69.1(3) . . ? C36 C31 Co1 132.7(3) . . ? C31 C32 C33 106.0(4) . . ? C31 C32 C37 128.1(5) . . ? C33 C32 C37 124.2(4) . . ? C31 C32 Co1 70.7(3) . . ? C33 C32 Co1 72.4(3) . . ? C37 C32 Co1 133.2(3) . . ? C29 C33 C32 108.9(4) . . ? C29 C33 C38 127.3(5) . . ? C32 C33 C38 123.8(4) . . ? C29 C33 Co1 70.3(3) . . ? C32 C33 Co1 67.7(2) . . ? C38 C33 Co1 128.4(3) . . ? C29 C34 H34A 109.5 . . ? C29 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C29 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C4 Co1 C30 114.84(19) . . ? C4 Co1 C32 108.5(2) . . ? C30 Co1 C32 66.91(19) . . ? C4 Co1 C31 94.60(19) . . ? C30 Co1 C31 38.3(2) . . ? C32 Co1 C31 40.18(18) . . ? C4 Co1 C29 155.50(19) . . ? C30 Co1 C29 40.66(18) . . ? C32 Co1 C29 66.47(19) . . ? C31 Co1 C29 65.70(19) . . ? C4 Co1 C33 147.6(2) . . ? C30 Co1 C33 65.89(18) . . ? C32 Co1 C33 39.95(19) . . ? C31 Co1 C33 65.61(19) . . ? C29 Co1 C33 37.98(18) . . ? C4 Co1 S1 94.70(14) . . ? C30 Co1 S1 91.33(14) . . ? C32 Co1 S1 153.11(15) . . ? C31 Co1 S1 126.76(14) . . ? C29 Co1 S1 86.77(14) . . ? C33 Co1 S1 117.71(15) . . ? C4 Co1 S2 86.06(14) . . ? C30 Co1 S2 158.00(14) . . ? C32 Co1 S2 101.07(13) . . ? C31 Co1 S2 139.10(14) . . ? C29 Co1 S2 118.30(13) . . ? C33 Co1 S2 92.90(13) . . ? S1 Co1 S2 93.80(5) . . ? C9 Fe1 C10 42.14(19) . . ? C9 Fe1 C14 105.5(2) . . ? C10 Fe1 C14 120.2(2) . . ? C9 Fe1 C18 121.0(2) . . ? C10 Fe1 C18 156.8(2) . . ? C14 Fe1 C18 40.4(2) . . ? C9 Fe1 C13 41.06(18) . . ? C10 Fe1 C13 70.0(2) . . ? C14 Fe1 C13 122.6(2) . . ? C18 Fe1 C13 107.6(2) . . ? C9 Fe1 C12 69.11(18) . . ? C10 Fe1 C12 69.20(19) . . ? C14 Fe1 C12 160.4(2) . . ? C18 Fe1 C12 125.0(2) . . ? C13 Fe1 C12 41.16(19) . . ? C9 Fe1 C16 159.3(2) . . ? C10 Fe1 C16 122.2(2) . . ? C14 Fe1 C16 68.7(2) . . ? C18 Fe1 C16 68.3(2) . . ? C13 Fe1 C16 158.7(2) . . ? C12 Fe1 C16 122.9(2) . . ? C9 Fe1 C15 121.6(2) . . ? C10 Fe1 C15 104.6(2) . . ? C14 Fe1 C15 41.4(2) . . ? C18 Fe1 C15 69.0(2) . . ? C13 Fe1 C15 159.0(2) . . ? C12 Fe1 C15 157.5(2) . . ? C16 Fe1 C15 41.0(2) . . ? C9 Fe1 C17 157.9(2) . . ? C10 Fe1 C17 159.1(2) . . ? C14 Fe1 C17 69.3(2) . . ? C18 Fe1 C17 41.4(2) . . ? C13 Fe1 C17 122.5(2) . . ? C12 Fe1 C17 108.3(2) . . ? C16 Fe1 C17 40.5(2) . . ? C15 Fe1 C17 69.5(2) . . ? C9 Fe1 C11 68.95(19) . . ? C10 Fe1 C11 40.41(18) . . ? C14 Fe1 C11 156.5(2) . . ? C18 Fe1 C11 161.9(2) . . ? C13 Fe1 C11 69.1(2) . . ? C12 Fe1 C11 40.89(19) . . ? C16 Fe1 C11 108.0(2) . . ? C15 Fe1 C11 120.7(2) . . ? C17 Fe1 C11 124.3(2) . . ? C19 Fe2 C21 68.9(2) . . ? C19 Fe2 C20 41.3(2) . . ? C21 Fe2 C20 40.53(18) . . ? C19 Fe2 C28 124.2(2) . . ? C21 Fe2 C28 158.3(2) . . ? C20 Fe2 C28 160.45(19) . . ? C19 Fe2 C24 108.8(2) . . ? C21 Fe2 C24 157.6(2) . . ? C20 Fe2 C24 123.0(2) . . ? C28 Fe2 C24 41.3(2) . . ? C19 Fe2 C27 159.5(2) . . ? C21 Fe2 C27 120.1(2) . . ? C20 Fe2 C27 156.5(2) . . ? C28 Fe2 C27 41.62(19) . . ? C24 Fe2 C27 70.2(2) . . ? C19 Fe2 C23 41.36(18) . . ? C21 Fe2 C23 70.1(2) . . ? C20 Fe2 C23 70.2(2) . . ? C28 Fe2 C23 107.4(2) . . ? C24 Fe2 C23 123.8(2) . . ? C27 Fe2 C23 121.2(2) . . ? C19 Fe2 C22 69.23(19) . . ? C21 Fe2 C22 39.8(2) . . ? C20 Fe2 C22 68.1(2) . . ? C28 Fe2 C22 124.0(2) . . ? C24 Fe2 C22 162.0(2) . . ? C27 Fe2 C22 105.1(2) . . ? C23 Fe2 C22 42.8(2) . . ? C19 Fe2 C26 159.4(2) . . ? C21 Fe2 C26 106.0(2) . . ? C20 Fe2 C26 122.0(2) . . ? C28 Fe2 C26 67.7(2) . . ? C24 Fe2 C26 67.9(2) . . ? C27 Fe2 C26 40.5(2) . . ? C23 Fe2 C26 157.7(2) . . ? C22 Fe2 C26 120.4(2) . . ? C19 Fe2 C25 122.2(2) . . ? C21 Fe2 C25 120.6(2) . . ? C20 Fe2 C25 105.5(2) . . ? C28 Fe2 C25 69.5(2) . . ? C24 Fe2 C25 40.4(2) . . ? C27 Fe2 C25 71.1(2) . . ? C23 Fe2 C25 159.0(2) . . ? C22 Fe2 C25 156.1(2) . . ? C26 Fe2 C25 41.9(2) . . ? C7 S1 C1 102.9(2) . . ? C7 S1 Co1 112.24(16) . . ? C1 S1 Co1 108.20(16) . . ? C2 S2 Co1 104.39(15) . . ? 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 B8 B3 B4 C1 95.7(4) . . . . ? C2 B3 B4 C1 33.8(3) . . . . ? B9 B3 B4 C1 134.0(4) . . . . ? C1 B3 B4 B9 -134.0(4) . . . . ? B8 B3 B4 B9 -38.4(4) . . . . ? C2 B3 B4 B9 -100.2(4) . . . . ? C1 B3 B4 B10 -96.5(4) . . . . ? B8 B3 B4 B10 -0.8(5) . . . . ? C2 B3 B4 B10 -62.6(4) . . . . ? B9 B3 B4 B10 37.5(4) . . . . ? C1 B3 B4 B5 -32.5(3) . . . . ? B8 B3 B4 B5 63.2(4) . . . . ? C2 B3 B4 B5 1.4(4) . . . . ? B9 B3 B4 B5 101.5(4) . . . . ? B9 B4 B5 C1 95.4(4) . . . . ? B10 B4 B5 C1 133.9(4) . . . . ? B3 B4 B5 C1 32.8(3) . . . . ? C1 B4 B5 B11 -95.4(4) . . . . ? B9 B4 B5 B11 -0.1(5) . . . . ? B10 B4 B5 B11 38.5(4) . . . . ? B3 B4 B5 B11 -62.7(5) . . . . ? C1 B4 B5 B6 -33.2(3) . . . . ? B9 B4 B5 B6 62.2(5) . . . . ? B10 B4 B5 B6 100.8(4) . . . . ? B3 B4 B5 B6 -0.4(5) . . . . ? C1 B4 B5 B10 -133.9(4) . . . . ? B9 B4 B5 B10 -38.5(4) . . . . ? B3 B4 B5 B10 -101.2(4) . . . . ? C1 B5 B6 C2 -33.5(3) . . . . ? B11 B5 B6 C2 99.9(4) . . . . ? B10 B5 B6 C2 61.5(5) . . . . ? B4 B5 B6 C2 -0.8(4) . . . . ? B11 B5 B6 C1 133.4(4) . . . . ? B10 B5 B6 C1 95.0(4) . . . . ? B4 B5 B6 C1 32.7(3) . . . . ? C1 B5 B6 B7 -96.1(4) . . . . ? B11 B5 B6 B7 37.3(4) . . . . ? B10 B5 B6 B7 -1.2(5) . . . . ? B4 B5 B6 B7 -63.5(5) . . . . ? C1 B5 B6 B11 -133.4(4) . . . . ? B10 B5 B6 B11 -38.4(4) . . . . ? B4 B5 B6 B11 -100.7(4) . . . . ? C1 B6 B7 C2 37.0(3) . . . . ? B11 B6 B7 C2 135.1(4) . . . . ? B5 B6 B7 C2 98.0(4) . . . . ? C2 B6 B7 B12 -96.4(4) . . . . ? C1 B6 B7 B12 -59.4(5) . . . . ? B11 B6 B7 B12 38.6(4) . . . . ? B5 B6 B7 B12 1.6(5) . . . . ? C2 B6 B7 B11 -135.1(4) . . . . ? C1 B6 B7 B11 -98.0(4) . . . . ? B5 B6 B7 B11 -37.0(4) . . . . ? C2 B6 B7 B8 -34.2(4) . . . . ? C1 B6 B7 B8 2.8(5) . . . . ? B11 B6 B7 B8 100.8(4) . . . . ? B5 B6 B7 B8 63.8(5) . . . . ? C1 B3 B8 C2 -36.1(3) . . . . ? B9 B3 B8 C2 -133.7(4) . . . . ? B4 B3 B8 C2 -95.4(4) . . . . ? C1 B3 B8 B9 97.5(4) . . . . ? C2 B3 B8 B9 133.7(4) . . . . ? B4 B3 B8 B9 38.3(3) . . . . ? C1 B3 B8 B12 59.3(5) . . . . ? C2 B3 B8 B12 95.4(4) . . . . ? B9 B3 B8 B12 -38.2(4) . . . . ? B4 B3 B8 B12 0.0(5) . . . . ? C1 B3 B8 B7 -4.2(5) . . . . ? C2 B3 B8 B7 31.9(4) . . . . ? B9 B3 B8 B7 -101.8(4) . . . . ? B4 B3 B8 B7 -63.5(5) . . . . ? B6 B7 B8 C2 33.9(4) . . . . ? B12 B7 B8 C2 135.7(4) . . . . ? B11 B7 B8 C2 97.5(4) . . . . ? C2 B7 B8 B3 -32.9(4) . . . . ? B6 B7 B8 B3 0.9(5) . . . . ? B12 B7 B8 B3 102.8(4) . . . . ? B11 B7 B8 B3 64.6(5) . . . . ? C2 B7 B8 B9 -97.3(4) . . . . ? B6 B7 B8 B9 -63.4(5) . . . . ? B12 B7 B8 B9 38.5(4) . . . . ? B11 B7 B8 B9 0.2(5) . . . . ? C2 B7 B8 B12 -135.7(4) . . . . ? B6 B7 B8 B12 -101.8(4) . . . . ? B11 B7 B8 B12 -38.2(4) . . . . ? C2 B8 B9 B3 40.8(4) . . . . ? B12 B8 B9 B3 138.8(4) . . . . ? B7 B8 B9 B3 101.3(4) . . . . ? C2 B8 B9 B4 1.4(5) . . . . ? B3 B8 B9 B4 -39.4(4) . . . . ? B12 B8 B9 B4 99.4(4) . . . . ? B7 B8 B9 B4 61.9(5) . . . . ? C2 B8 B9 B12 -98.0(4) . . . . ? B3 B8 B9 B12 -138.8(4) . . . . ? B7 B8 B9 B12 -37.4(4) . . . . ? C2 B8 B9 B10 -61.3(5) . . . . ? B3 B8 B9 B10 -102.1(4) . . . . ? B12 B8 B9 B10 36.7(4) . . . . ? B7 B8 B9 B10 -0.7(5) . . . . ? C1 B3 B9 B8 -98.3(4) . . . . ? C2 B3 B9 B8 -40.3(3) . . . . ? B4 B3 B9 B8 -136.6(4) . . . . ? C1 B3 B9 B4 38.3(3) . . . . ? B8 B3 B9 B4 136.6(4) . . . . ? C2 B3 B9 B4 96.3(4) . . . . ? C1 B3 B9 B12 -62.0(5) . . . . ? B8 B3 B9 B12 36.3(4) . . . . ? C2 B3 B9 B12 -4.0(5) . . . . ? B4 B3 B9 B12 -100.3(4) . . . . ? C1 B3 B9 B10 1.5(5) . . . . ? B8 B3 B9 B10 99.8(4) . . . . ? C2 B3 B9 B10 59.5(5) . . . . ? B4 B3 B9 B10 -36.8(4) . . . . ? C1 B4 B9 B8 -1.0(5) . . . . ? B10 B4 B9 B8 -100.3(4) . . . . ? B5 B4 B9 B8 -62.2(5) . . . . ? B3 B4 B9 B8 38.6(4) . . . . ? C1 B4 B9 B3 -39.6(3) . . . . ? B10 B4 B9 B3 -138.9(4) . . . . ? B5 B4 B9 B3 -100.8(4) . . . . ? C1 B4 B9 B12 61.2(5) . . . . ? B10 B4 B9 B12 -38.0(4) . . . . ? B5 B4 B9 B12 0.0(5) . . . . ? B3 B4 B9 B12 100.8(4) . . . . ? C1 B4 B9 B10 99.2(4) . . . . ? B5 B4 B9 B10 38.1(4) . . . . ? B3 B4 B9 B10 138.9(4) . . . . ? C1 B4 B10 B5 39.4(4) . . . . ? B9 B4 B10 B5 137.9(4) . . . . ? B3 B4 B10 B5 101.5(4) . . . . ? C1 B4 B10 B12 -60.7(5) . . . . ? B9 B4 B10 B12 37.7(4) . . . . ? B5 B4 B10 B12 -100.2(4) . . . . ? B3 B4 B10 B12 1.3(5) . . . . ? C1 B4 B10 B11 1.9(5) . . . . ? B9 B4 B10 B11 100.4(4) . . . . ? B5 B4 B10 B11 -37.5(4) . . . . ? B3 B4 B10 B11 63.9(5) . . . . ? C1 B4 B10 B9 -98.5(4) . . . . ? B5 B4 B10 B9 -137.9(4) . . . . ? B3 B4 B10 B9 -36.4(4) . . . . ? C1 B5 B10 B4 -38.6(4) . . . . ? B11 B5 B10 B4 -137.2(4) . . . . ? B6 B5 B10 B4 -99.5(4) . . . . ? C1 B5 B10 B12 61.3(5) . . . . ? B11 B5 B10 B12 -37.4(4) . . . . ? B6 B5 B10 B12 0.3(5) . . . . ? B4 B5 B10 B12 99.9(4) . . . . ? C1 B5 B10 B11 98.6(4) . . . . ? B6 B5 B10 B11 37.7(4) . . . . ? B4 B5 B10 B11 137.2(4) . . . . ? C1 B5 B10 B9 -1.4(5) . . . . ? B11 B5 B10 B9 -100.0(4) . . . . ? B6 B5 B10 B9 -62.3(5) . . . . ? B4 B5 B10 B9 37.2(4) . . . . ? B8 B9 B10 B4 100.9(4) . . . . ? B3 B9 B10 B4 37.7(4) . . . . ? B12 B9 B10 B4 137.2(4) . . . . ? B8 B9 B10 B5 63.1(5) . . . . ? B3 B9 B10 B5 -0.1(5) . . . . ? B4 B9 B10 B5 -37.8(4) . . . . ? B12 B9 B10 B5 99.4(4) . . . . ? B8 B9 B10 B12 -36.3(3) . . . . ? B3 B9 B10 B12 -99.5(4) . . . . ? B4 B9 B10 B12 -137.2(4) . . . . ? B8 B9 B10 B11 1.0(5) . . . . ? B3 B9 B10 B11 -62.2(5) . . . . ? B4 B9 B10 B11 -99.9(4) . . . . ? B12 B9 B10 B11 37.2(4) . . . . ? C2 B6 B11 B7 39.4(4) . . . . ? C1 B6 B11 B7 99.2(4) . . . . ? B5 B6 B11 B7 138.7(4) . . . . ? C2 B6 B11 B5 -99.3(4) . . . . ? C1 B6 B11 B5 -39.6(3) . . . . ? B7 B6 B11 B5 -138.7(4) . . . . ? C2 B6 B11 B12 2.3(5) . . . . ? C1 B6 B11 B12 62.0(5) . . . . ? B7 B6 B11 B12 -37.1(4) . . . . ? B5 B6 B11 B12 101.6(4) . . . . ? C2 B6 B11 B10 -61.0(5) . . . . ? C1 B6 B11 B10 -1.3(5) . . . . ? B7 B6 B11 B10 -100.4(4) . . . . ? B5 B6 B11 B10 38.3(4) . . . . ? C2 B7 B11 B6 -38.6(3) . . . . ? B12 B7 B11 B6 -137.7(4) . . . . ? B8 B7 B11 B6 -100.7(4) . . . . ? C2 B7 B11 B5 -1.2(5) . . . . ? B6 B7 B11 B5 37.4(4) . . . . ? B12 B7 B11 B5 -100.3(4) . . . . ? B8 B7 B11 B5 -63.3(5) . . . . ? C2 B7 B11 B12 99.1(4) . . . . ? B6 B7 B11 B12 137.7(4) . . . . ? B8 B7 B11 B12 37.0(4) . . . . ? C2 B7 B11 B10 62.4(5) . . . . ? B6 B7 B11 B10 101.0(4) . . . . ? B12 B7 B11 B10 -36.7(4) . . . . ? B8 B7 B11 B10 0.4(5) . . . . ? C1 B5 B11 B6 39.7(3) . . . . ? B10 B5 B11 B6 137.3(4) . . . . ? B4 B5 B11 B6 99.6(4) . . . . ? C1 B5 B11 B7 3.0(5) . . . . ? B6 B5 B11 B7 -36.7(4) . . . . ? B10 B5 B11 B7 100.6(4) . . . . ? B4 B5 B11 B7 62.8(5) . . . . ? C1 B5 B11 B12 -59.7(5) . . . . ? B6 B5 B11 B12 -99.5(4) . . . . ? B10 B5 B11 B12 37.8(4) . . . . ? B4 B5 B11 B12 0.1(5) . . . . ? C1 B5 B11 B10 -97.6(4) . . . . ? B6 B5 B11 B10 -137.3(4) . . . . ? B4 B5 B11 B10 -37.7(4) . . . . ? B4 B10 B11 B6 -0.4(5) . . . . ? B5 B10 B11 B6 -38.6(4) . . . . ? B12 B10 B11 B6 99.1(4) . . . . ? B9 B10 B11 B6 61.9(5) . . . . ? B4 B10 B11 B7 -63.1(5) . . . . ? B5 B10 B11 B7 -101.3(4) . . . . ? B12 B10 B11 B7 36.4(4) . . . . ? B9 B10 B11 B7 -0.8(5) . . . . ? B4 B10 B11 B5 38.2(4) . . . . ? B12 B10 B11 B5 137.7(4) . . . . ? B9 B10 B11 B5 100.5(4) . . . . ? B4 B10 B11 B12 -99.5(4) . . . . ? B5 B10 B11 B12 -137.7(4) . . . . ? B9 B10 B11 B12 -37.2(4) . . . . ? C2 B8 B12 B7 -37.5(3) . . . . ? B3 B8 B12 B7 -100.6(4) . . . . ? B9 B8 B12 B7 -138.2(4) . . . . ? C2 B8 B12 B9 100.8(4) . . . . ? B3 B8 B12 B9 37.6(4) . . . . ? B7 B8 B12 B9 138.2(4) . . . . ? C2 B8 B12 B11 0.1(5) . . . . ? B3 B8 B12 B11 -63.0(5) . . . . ? B9 B8 B12 B11 -100.7(4) . . . . ? B7 B8 B12 B11 37.5(4) . . . . ? C2 B8 B12 B10 63.9(5) . . . . ? B3 B8 B12 B10 0.8(5) . . . . ? B9 B8 B12 B10 -36.9(4) . . . . ? B7 B8 B12 B10 101.3(4) . . . . ? C2 B7 B12 B8 38.5(4) . . . . ? B6 B7 B12 B8 99.7(4) . . . . ? B11 B7 B12 B8 137.9(4) . . . . ? C2 B7 B12 B9 1.3(5) . . . . ? B6 B7 B12 B9 62.6(5) . . . . ? B11 B7 B12 B9 100.8(4) . . . . ? B8 B7 B12 B9 -37.1(4) . . . . ? C2 B7 B12 B11 -99.4(4) . . . . ? B6 B7 B12 B11 -38.1(4) . . . . ? B8 B7 B12 B11 -137.9(4) . . . . ? C2 B7 B12 B10 -62.6(5) . . . . ? B6 B7 B12 B10 -1.4(5) . . . . ? B11 B7 B12 B10 36.8(4) . . . . ? B8 B7 B12 B10 -101.1(4) . . . . ? B3 B9 B12 B8 -36.6(4) . . . . ? B4 B9 B12 B8 -101.2(4) . . . . ? B10 B9 B12 B8 -138.9(4) . . . . ? B8 B9 B12 B7 38.3(4) . . . . ? B3 B9 B12 B7 1.7(5) . . . . ? B4 B9 B12 B7 -62.9(5) . . . . ? B10 B9 B12 B7 -100.6(4) . . . . ? B8 B9 B12 B11 101.2(4) . . . . ? B3 B9 B12 B11 64.7(5) . . . . ? B4 B9 B12 B11 0.0(5) . . . . ? B10 B9 B12 B11 -37.7(4) . . . . ? B8 B9 B12 B10 138.9(4) . . . . ? B3 B9 B12 B10 102.4(4) . . . . ? B4 B9 B12 B10 37.7(4) . . . . ? B6 B11 B12 B8 -1.5(5) . . . . ? B7 B11 B12 B8 -38.6(4) . . . . ? B5 B11 B12 B8 62.6(5) . . . . ? B10 B11 B12 B8 100.4(4) . . . . ? B6 B11 B12 B7 37.1(4) . . . . ? B5 B11 B12 B7 101.2(4) . . . . ? B10 B11 B12 B7 139.0(4) . . . . ? B6 B11 B12 B9 -64.1(5) . . . . ? B7 B11 B12 B9 -101.3(4) . . . . ? B5 B11 B12 B9 -0.1(5) . . . . ? B10 B11 B12 B9 37.8(4) . . . . ? B6 B11 B12 B10 -101.9(4) . . . . ? B7 B11 B12 B10 -139.0(4) . . . . ? B5 B11 B12 B10 -37.8(4) . . . . ? B4 B10 B12 B8 -1.2(5) . . . . ? B5 B10 B12 B8 -64.7(5) . . . . ? B11 B10 B12 B8 -101.7(4) . . . . ? B9 B10 B12 B8 36.3(4) . . . . ? B4 B10 B12 B7 64.1(5) . . . . ? B5 B10 B12 B7 0.6(5) . . . . ? B11 B10 B12 B7 -36.4(4) . . . . ? B9 B10 B12 B7 101.6(4) . . . . ? B4 B10 B12 B9 -37.6(4) . . . . ? B5 B10 B12 B9 -101.0(4) . . . . ? B11 B10 B12 B9 -138.0(4) . . . . ? B4 B10 B12 B11 100.5(4) . . . . ? B5 B10 B12 B11 37.0(4) . . . . ? B9 B10 B12 B11 138.0(4) . . . . ? B9 B4 C1 C2 0.3(5) . . . . ? B10 B4 C1 C2 63.9(5) . . . . ? B5 B4 C1 C2 104.2(4) . . . . ? B3 B4 C1 C2 -39.2(4) . . . . ? B9 B4 C1 B5 -104.0(4) . . . . ? B10 B4 C1 B5 -40.3(4) . . . . ? B3 B4 C1 B5 -143.4(4) . . . . ? B9 B4 C1 B6 -66.7(5) . . . . ? B10 B4 C1 B6 -3.0(5) . . . . ? B5 B4 C1 B6 37.3(4) . . . . ? B3 B4 C1 B6 -106.1(4) . . . . ? B9 B4 C1 B3 39.4(4) . . . . ? B10 B4 C1 B3 103.1(4) . . . . ? B5 B4 C1 B3 143.4(4) . . . . ? B9 B4 C1 S1 147.9(4) . . . . ? B10 B4 C1 S1 -148.4(4) . . . . ? B5 B4 C1 S1 -108.1(4) . . . . ? B3 B4 C1 S1 108.5(4) . . . . ? B11 B5 C1 C2 -3.9(5) . . . . ? B6 B5 C1 C2 36.1(3) . . . . ? B10 B5 C1 C2 -66.7(5) . . . . ? B4 B5 C1 C2 -106.1(4) . . . . ? B11 B5 C1 B4 102.2(4) . . . . ? B6 B5 C1 B4 142.2(4) . . . . ? B10 B5 C1 B4 39.4(4) . . . . ? B11 B5 C1 B6 -40.0(4) . . . . ? B10 B5 C1 B6 -102.8(4) . . . . ? B4 B5 C1 B6 -142.2(4) . . . . ? B11 B5 C1 B3 65.4(5) . . . . ? B6 B5 C1 B3 105.4(4) . . . . ? B10 B5 C1 B3 2.6(5) . . . . ? B4 B5 C1 B3 -36.8(4) . . . . ? B11 B5 C1 S1 -140.5(3) . . . . ? B6 B5 C1 S1 -100.5(4) . . . . ? B10 B5 C1 S1 156.7(3) . . . . ? B4 B5 C1 S1 117.3(4) . . . . ? B7 B6 C1 C2 -38.0(3) . . . . ? B11 B6 C1 C2 -100.6(4) . . . . ? B5 B6 C1 C2 -141.0(4) . . . . ? C2 B6 C1 B4 103.4(4) . . . . ? B7 B6 C1 B4 65.4(5) . . . . ? B11 B6 C1 B4 2.7(5) . . . . ? B5 B6 C1 B4 -37.7(4) . . . . ? C2 B6 C1 B5 141.0(4) . . . . ? B7 B6 C1 B5 103.0(4) . . . . ? B11 B6 C1 B5 40.4(4) . . . . ? C2 B6 C1 B3 32.1(4) . . . . ? B7 B6 C1 B3 -6.0(5) . . . . ? B11 B6 C1 B3 -68.6(5) . . . . ? B5 B6 C1 B3 -109.0(4) . . . . ? C2 B6 C1 S1 -106.6(3) . . . . ? B7 B6 C1 S1 -144.6(3) . . . . ? B11 B6 C1 S1 152.8(3) . . . . ? B5 B6 C1 S1 112.4(4) . . . . ? B8 B3 C1 C2 37.8(3) . . . . ? B9 B3 C1 C2 99.6(4) . . . . ? B4 B3 C1 C2 139.2(4) . . . . ? B8 B3 C1 B4 -101.4(4) . . . . ? C2 B3 C1 B4 -139.2(4) . . . . ? B9 B3 C1 B4 -39.6(4) . . . . ? B8 B3 C1 B5 -64.4(5) . . . . ? C2 B3 C1 B5 -102.2(4) . . . . ? B9 B3 C1 B5 -2.7(5) . . . . ? B4 B3 C1 B5 36.9(4) . . . . ? B8 B3 C1 B6 6.5(5) . . . . ? C2 B3 C1 B6 -31.3(4) . . . . ? B9 B3 C1 B6 68.2(5) . . . . ? B4 B3 C1 B6 107.8(4) . . . . ? B8 B3 C1 S1 141.6(3) . . . . ? C2 B3 C1 S1 103.8(4) . . . . ? B9 B3 C1 S1 -156.7(3) . . . . ? B4 B3 C1 S1 -117.1(4) . . . . ? B4 C1 C2 B6 -107.3(4) . . . . ? B5 C1 C2 B6 -37.2(4) . . . . ? B3 C1 C2 B6 -147.0(4) . . . . ? S1 C1 C2 B6 101.4(4) . . . . ? B4 C1 C2 B7 -66.8(5) . . . . ? B5 C1 C2 B7 3.3(5) . . . . ? B6 C1 C2 B7 40.6(3) . . . . ? B3 C1 C2 B7 -106.5(4) . . . . ? S1 C1 C2 B7 142.0(3) . . . . ? B4 C1 C2 B8 0.6(5) . . . . ? B5 C1 C2 B8 70.7(4) . . . . ? B6 C1 C2 B8 107.9(4) . . . . ? B3 C1 C2 B8 -39.1(4) . . . . ? S1 C1 C2 B8 -150.6(3) . . . . ? B4 C1 C2 B3 39.7(4) . . . . ? B5 C1 C2 B3 109.8(4) . . . . ? B6 C1 C2 B3 147.0(4) . . . . ? S1 C1 C2 B3 -111.6(4) . . . . ? B4 C1 C2 S2 144.8(3) . . . . ? B5 C1 C2 S2 -145.1(3) . . . . ? B6 C1 C2 S2 -107.9(4) . . . . ? B3 C1 C2 S2 105.1(4) . . . . ? S1 C1 C2 S2 -6.4(5) . . . . ? B7 B6 C2 C1 136.3(4) . . . . ? B11 B6 C2 C1 96.5(4) . . . . ? B5 B6 C2 C1 33.8(3) . . . . ? C1 B6 C2 B7 -136.3(4) . . . . ? B11 B6 C2 B7 -39.8(4) . . . . ? B5 B6 C2 B7 -102.5(4) . . . . ? C1 B6 C2 B8 -98.9(4) . . . . ? B7 B6 C2 B8 37.4(4) . . . . ? B11 B6 C2 B8 -2.4(5) . . . . ? B5 B6 C2 B8 -65.1(4) . . . . ? C1 B6 C2 B3 -32.0(4) . . . . ? B7 B6 C2 B3 104.3(4) . . . . ? B11 B6 C2 B3 64.5(5) . . . . ? B5 B6 C2 B3 1.8(5) . . . . ? C1 B6 C2 S2 110.2(4) . . . . ? B7 B6 C2 S2 -113.5(4) . . . . ? B11 B6 C2 S2 -153.4(3) . . . . ? B5 B6 C2 S2 144.0(3) . . . . ? B6 B7 C2 C1 -40.7(4) . . . . ? B12 B7 C2 C1 62.6(4) . . . . ? B11 B7 C2 C1 -1.2(5) . . . . ? B8 B7 C2 C1 100.8(4) . . . . ? B12 B7 C2 B6 103.3(4) . . . . ? B11 B7 C2 B6 39.5(4) . . . . ? B8 B7 C2 B6 141.5(4) . . . . ? B6 B7 C2 B8 -141.5(4) . . . . ? B12 B7 C2 B8 -38.2(4) . . . . ? B11 B7 C2 B8 -102.0(4) . . . . ? B6 B7 C2 B3 -107.4(4) . . . . ? B12 B7 C2 B3 -4.1(5) . . . . ? B11 B7 C2 B3 -67.9(5) . . . . ? B8 B7 C2 B3 34.1(4) . . . . ? B6 B7 C2 S2 106.7(4) . . . . ? B12 B7 C2 S2 -150.0(4) . . . . ? B11 B7 C2 S2 146.2(4) . . . . ? B8 B7 C2 S2 -111.8(4) . . . . ? B3 B8 C2 C1 39.7(4) . . . . ? B9 B8 C2 C1 -1.2(5) . . . . ? B12 B8 C2 C1 -65.6(4) . . . . ? B7 B8 C2 C1 -104.0(4) . . . . ? B3 B8 C2 B6 106.7(4) . . . . ? B9 B8 C2 B6 65.8(5) . . . . ? B12 B8 C2 B6 1.5(5) . . . . ? B7 B8 C2 B6 -37.0(4) . . . . ? B3 B8 C2 B7 143.7(4) . . . . ? B9 B8 C2 B7 102.8(4) . . . . ? B12 B8 C2 B7 38.4(4) . . . . ? B9 B8 C2 B3 -40.9(4) . . . . ? B12 B8 C2 B3 -105.3(4) . . . . ? B7 B8 C2 B3 -143.7(4) . . . . ? B3 B8 C2 S2 -103.5(4) . . . . ? B9 B8 C2 S2 -144.4(3) . . . . ? B12 B8 C2 S2 151.2(3) . . . . ? B7 B8 C2 S2 112.8(4) . . . . ? B8 B3 C2 C1 -136.4(4) . . . . ? B9 B3 C2 C1 -95.9(4) . . . . ? B4 B3 C2 C1 -34.3(3) . . . . ? C1 B3 C2 B6 32.2(4) . . . . ? B8 B3 C2 B6 -104.1(4) . . . . ? B9 B3 C2 B6 -63.7(5) . . . . ? B4 B3 C2 B6 -2.0(5) . . . . ? C1 B3 C2 B7 101.1(4) . . . . ? B8 B3 C2 B7 -35.2(4) . . . . ? B9 B3 C2 B7 5.2(5) . . . . ? B4 B3 C2 B7 66.9(4) . . . . ? C1 B3 C2 B8 136.4(4) . . . . ? B9 B3 C2 B8 40.4(4) . . . . ? B4 B3 C2 B8 102.1(4) . . . . ? C1 B3 C2 S2 -110.7(3) . . . . ? B8 B3 C2 S2 113.0(4) . . . . ? B9 B3 C2 S2 153.4(3) . . . . ? B4 B3 C2 S2 -144.9(3) . . . . ? O1 C3 C4 C5 129.7(5) . . . . ? C9 C3 C4 C5 -46.0(6) . . . . ? O1 C3 C4 Co1 -47.4(6) . . . . ? C9 C3 C4 Co1 136.8(4) . . . . ? C3 C4 C5 C6 -175.1(4) . . . . ? Co1 C4 C5 C6 1.8(7) . . . . ? C4 C5 C6 C7 -21.4(8) . . . . ? C5 C6 C7 C8 174.5(4) . . . . ? C5 C6 C7 S1 6.8(7) . . . . ? C6 C7 C8 O2 -146.0(5) . . . . ? S1 C7 C8 O2 22.5(6) . . . . ? C6 C7 C8 C19 30.8(6) . . . . ? S1 C7 C8 C19 -160.7(3) . . . . ? O1 C3 C9 C13 155.6(5) . . . . ? C4 C3 C9 C13 -28.5(7) . . . . ? O1 C3 C9 C10 -21.3(7) . . . . ? C4 C3 C9 C10 154.6(4) . . . . ? O1 C3 C9 Fe1 63.6(6) . . . . ? C4 C3 C9 Fe1 -120.5(4) . . . . ? C13 C9 C10 C11 1.3(5) . . . . ? C3 C9 C10 C11 178.8(4) . . . . ? Fe1 C9 C10 C11 60.9(3) . . . . ? C13 C9 C10 Fe1 -59.6(3) . . . . ? C3 C9 C10 Fe1 117.9(4) . . . . ? C9 C10 C11 C12 -2.0(5) . . . . ? Fe1 C10 C11 C12 57.4(3) . . . . ? C9 C10 C11 Fe1 -59.4(3) . . . . ? C10 C11 C12 C13 1.9(6) . . . . ? Fe1 C11 C12 C13 58.9(3) . . . . ? C10 C11 C12 Fe1 -57.0(3) . . . . ? C10 C9 C13 C12 -0.1(5) . . . . ? C3 C9 C13 C12 -177.3(5) . . . . ? Fe1 C9 C13 C12 -59.0(3) . . . . ? C10 C9 C13 Fe1 58.9(3) . . . . ? C3 C9 C13 Fe1 -118.3(5) . . . . ? C11 C12 C13 C9 -1.1(5) . . . . ? Fe1 C12 C13 C9 58.4(3) . . . . ? C11 C12 C13 Fe1 -59.5(3) . . . . ? C18 C14 C15 C16 -0.1(6) . . . . ? Fe1 C14 C15 C16 -59.5(3) . . . . ? C18 C14 C15 Fe1 59.5(3) . . . . ? C14 C15 C16 C17 0.4(6) . . . . ? Fe1 C15 C16 C17 -58.3(4) . . . . ? C14 C15 C16 Fe1 58.8(3) . . . . ? C15 C16 C17 C18 -0.6(6) . . . . ? Fe1 C16 C17 C18 -58.7(4) . . . . ? C15 C16 C17 Fe1 58.1(4) . . . . ? C15 C14 C18 C17 -0.3(6) . . . . ? Fe1 C14 C18 C17 59.4(4) . . . . ? C15 C14 C18 Fe1 -59.8(3) . . . . ? C16 C17 C18 C14 0.6(6) . . . . ? Fe1 C17 C18 C14 -59.0(4) . . . . ? C16 C17 C18 Fe1 59.6(4) . . . . ? O2 C8 C19 C20 -151.1(6) . . . . ? C7 C8 C19 C20 32.3(8) . . . . ? O2 C8 C19 C23 27.1(8) . . . . ? C7 C8 C19 C23 -149.5(5) . . . . ? O2 C8 C19 Fe2 -58.7(6) . . . . ? C7 C8 C19 Fe2 124.7(4) . . . . ? C23 C19 C20 C21 0.5(6) . . . . ? C8 C19 C20 C21 178.8(5) . . . . ? Fe2 C19 C20 C21 59.1(4) . . . . ? C23 C19 C20 Fe2 -58.6(4) . . . . ? C8 C19 C20 Fe2 119.8(6) . . . . ? C19 C20 C21 C22 0.9(6) . . . . ? Fe2 C20 C21 C22 59.7(4) . . . . ? C19 C20 C21 Fe2 -58.7(4) . . . . ? C20 C21 C22 C23 -2.0(6) . . . . ? Fe2 C21 C22 C23 57.2(4) . . . . ? C20 C21 C22 Fe2 -59.2(4) . . . . ? C20 C19 C23 C22 -1.6(6) . . . . ? C8 C19 C23 C22 179.9(4) . . . . ? Fe2 C19 C23 C22 -60.0(3) . . . . ? C20 C19 C23 Fe2 58.5(4) . . . . ? C8 C19 C23 Fe2 -120.1(5) . . . . ? C21 C22 C23 C19 2.2(6) . . . . ? Fe2 C22 C23 C19 60.0(4) . . . . ? C21 C22 C23 Fe2 -57.9(4) . . . . ? C28 C24 C25 C26 -1.6(6) . . . . ? Fe2 C24 C25 C26 -59.9(4) . . . . ? C28 C24 C25 Fe2 58.3(4) . . . . ? C24 C25 C26 C27 3.6(6) . . . . ? Fe2 C25 C26 C27 -56.4(4) . . . . ? C24 C25 C26 Fe2 60.0(4) . . . . ? C25 C26 C27 C28 -4.1(6) . . . . ? Fe2 C26 C27 C28 -60.6(3) . . . . ? C25 C26 C27 Fe2 56.5(4) . . . . ? C25 C24 C28 C27 -0.8(6) . . . . ? Fe2 C24 C28 C27 58.2(4) . . . . ? C25 C24 C28 Fe2 -59.1(4) . . . . ? C26 C27 C28 C24 3.0(6) . . . . ? Fe2 C27 C28 C24 -58.3(4) . . . . ? C26 C27 C28 Fe2 61.3(4) . . . . ? C33 C29 C30 C31 -2.5(5) . . . . ? C34 C29 C30 C31 171.2(4) . . . . ? Co1 C29 C30 C31 -63.6(3) . . . . ? C33 C29 C30 C35 -176.3(4) . . . . ? C34 C29 C30 C35 -2.6(7) . . . . ? Co1 C29 C30 C35 122.6(4) . . . . ? C33 C29 C30 Co1 61.1(3) . . . . ? C34 C29 C30 Co1 -125.2(5) . . . . ? C29 C30 C31 C32 5.6(5) . . . . ? C35 C30 C31 C32 178.8(4) . . . . ? Co1 C30 C31 C32 -57.7(3) . . . . ? C29 C30 C31 C36 -168.2(4) . . . . ? C35 C30 C31 C36 5.0(8) . . . . ? Co1 C30 C31 C36 128.5(5) . . . . ? C29 C30 C31 Co1 63.3(3) . . . . ? C35 C30 C31 Co1 -123.5(5) . . . . ? C30 C31 C32 C33 -6.5(5) . . . . ? C36 C31 C32 C33 167.4(4) . . . . ? Co1 C31 C32 C33 -64.3(3) . . . . ? C30 C31 C32 C37 -171.9(4) . . . . ? C36 C31 C32 C37 2.0(8) . . . . ? Co1 C31 C32 C37 130.3(5) . . . . ? C30 C31 C32 Co1 57.8(3) . . . . ? C36 C31 C32 Co1 -128.3(5) . . . . ? C30 C29 C33 C32 -1.6(5) . . . . ? C34 C29 C33 C32 -175.3(4) . . . . ? Co1 C29 C33 C32 56.7(3) . . . . ? C30 C29 C33 C38 177.9(4) . . . . ? C34 C29 C33 C38 4.2(8) . . . . ? Co1 C29 C33 C38 -123.8(5) . . . . ? C30 C29 C33 Co1 -58.3(3) . . . . ? C34 C29 C33 Co1 128.0(5) . . . . ? C31 C32 C33 C29 4.9(5) . . . . ? C37 C32 C33 C29 171.0(4) . . . . ? Co1 C32 C33 C29 -58.3(3) . . . . ? C31 C32 C33 C38 -174.6(4) . . . . ? C37 C32 C33 C38 -8.5(7) . . . . ? Co1 C32 C33 C38 122.2(4) . . . . ? C31 C32 C33 Co1 63.2(3) . . . . ? C37 C32 C33 Co1 -130.7(5) . . . . ? C5 C4 Co1 C30 -74.1(5) . . . . ? C3 C4 Co1 C30 102.6(4) . . . . ? C5 C4 Co1 C32 -146.6(4) . . . . ? C3 C4 Co1 C32 30.1(4) . . . . ? C5 C4 Co1 C31 -108.0(4) . . . . ? C3 C4 Co1 C31 68.7(4) . . . . ? C5 C4 Co1 C29 -73.0(6) . . . . ? C3 C4 Co1 C29 103.7(5) . . . . ? C5 C4 Co1 C33 -157.7(4) . . . . ? C3 C4 Co1 C33 18.9(6) . . . . ? C5 C4 Co1 S1 19.6(4) . . . . ? C3 C4 Co1 S1 -163.8(3) . . . . ? C5 C4 Co1 S2 113.1(4) . . . . ? C3 C4 Co1 S2 -70.3(3) . . . . ? C31 C30 Co1 C4 -63.7(3) . . . . ? C29 C30 Co1 C4 179.3(3) . . . . ? C35 C30 Co1 C4 62.3(5) . . . . ? C31 C30 Co1 C32 36.8(3) . . . . ? C29 C30 Co1 C32 -80.2(3) . . . . ? C35 C30 Co1 C32 162.8(5) . . . . ? C29 C30 Co1 C31 -117.1(4) . . . . ? C35 C30 Co1 C31 126.0(6) . . . . ? C31 C30 Co1 C29 117.1(4) . . . . ? C35 C30 Co1 C29 -117.0(6) . . . . ? C31 C30 Co1 C33 80.6(3) . . . . ? C29 C30 Co1 C33 -36.5(3) . . . . ? C35 C30 Co1 C33 -153.4(5) . . . . ? C31 C30 Co1 S1 -159.5(3) . . . . ? C29 C30 Co1 S1 83.5(3) . . . . ? C35 C30 Co1 S1 -33.5(5) . . . . ? C31 C30 Co1 S2 97.0(4) . . . . ? C29 C30 Co1 S2 -20.1(5) . . . . ? C35 C30 Co1 S2 -137.0(4) . . . . ? C31 C32 Co1 C4 74.7(3) . . . . ? C33 C32 Co1 C4 -170.7(3) . . . . ? C37 C32 Co1 C4 -50.0(5) . . . . ? C31 C32 Co1 C30 -35.2(3) . . . . ? C33 C32 Co1 C30 79.5(3) . . . . ? C37 C32 Co1 C30 -159.8(6) . . . . ? C33 C32 Co1 C31 114.6(4) . . . . ? C37 C32 Co1 C31 -124.6(6) . . . . ? C31 C32 Co1 C29 -79.6(3) . . . . ? C33 C32 Co1 C29 35.0(3) . . . . ? C37 C32 Co1 C29 155.7(5) . . . . ? C31 C32 Co1 C33 -114.6(4) . . . . ? C37 C32 Co1 C33 120.7(6) . . . . ? C31 C32 Co1 S1 -73.5(4) . . . . ? C33 C32 Co1 S1 41.2(4) . . . . ? C37 C32 Co1 S1 161.9(3) . . . . ? C31 C32 Co1 S2 164.2(3) . . . . ? C33 C32 Co1 S2 -81.2(3) . . . . ? C37 C32 Co1 S2 39.5(5) . . . . ? C30 C31 Co1 C4 125.3(3) . . . . ? C32 C31 Co1 C4 -113.4(3) . . . . ? C36 C31 Co1 C4 5.2(5) . . . . ? C32 C31 Co1 C30 121.3(4) . . . . ? C36 C31 Co1 C30 -120.1(6) . . . . ? C30 C31 Co1 C32 -121.3(4) . . . . ? C36 C31 Co1 C32 118.6(6) . . . . ? C30 C31 Co1 C29 -39.5(3) . . . . ? C32 C31 Co1 C29 81.7(3) . . . . ? C36 C31 Co1 C29 -159.7(5) . . . . ? C30 C31 Co1 C33 -81.4(3) . . . . ? C32 C31 Co1 C33 39.9(3) . . . . ? C36 C31 Co1 C33 158.5(5) . . . . ? C30 C31 Co1 S1 26.0(3) . . . . ? C32 C31 Co1 S1 147.2(2) . . . . ? C36 C31 Co1 S1 -94.2(5) . . . . ? C30 C31 Co1 S2 -145.4(2) . . . . ? C32 C31 Co1 S2 -24.1(4) . . . . ? C36 C31 Co1 S2 94.5(5) . . . . ? C33 C29 Co1 C4 -119.8(5) . . . . ? C30 C29 Co1 C4 -1.6(6) . . . . ? C34 C29 Co1 C4 117.7(5) . . . . ? C33 C29 Co1 C30 -118.2(4) . . . . ? C34 C29 Co1 C30 119.3(6) . . . . ? C33 C29 Co1 C32 -36.8(3) . . . . ? C30 C29 Co1 C32 81.4(3) . . . . ? C34 C29 Co1 C32 -159.3(5) . . . . ? C33 C29 Co1 C31 -80.9(3) . . . . ? C30 C29 Co1 C31 37.3(3) . . . . ? C34 C29 Co1 C31 156.5(5) . . . . ? C30 C29 Co1 C33 118.2(4) . . . . ? C34 C29 Co1 C33 -122.6(6) . . . . ? C33 C29 Co1 S1 146.0(3) . . . . ? C30 C29 Co1 S1 -95.8(3) . . . . ? C34 C29 Co1 S1 23.4(4) . . . . ? C33 C29 Co1 S2 53.4(3) . . . . ? C30 C29 Co1 S2 171.6(2) . . . . ? C34 C29 Co1 S2 -69.1(5) . . . . ? C29 C33 Co1 C4 137.9(4) . . . . ? C32 C33 Co1 C4 16.6(5) . . . . ? C38 C33 Co1 C4 -99.7(5) . . . . ? C29 C33 Co1 C30 39.0(3) . . . . ? C32 C33 Co1 C30 -82.3(3) . . . . ? C38 C33 Co1 C30 161.5(5) . . . . ? C29 C33 Co1 C32 121.3(4) . . . . ? C38 C33 Co1 C32 -116.3(6) . . . . ? C29 C33 Co1 C31 81.2(3) . . . . ? C32 C33 Co1 C31 -40.1(3) . . . . ? C38 C33 Co1 C31 -156.4(5) . . . . ? C32 C33 Co1 C29 -121.3(4) . . . . ? C38 C33 Co1 C29 122.5(6) . . . . ? C29 C33 Co1 S1 -39.1(3) . . . . ? C32 C33 Co1 S1 -160.4(2) . . . . ? C38 C33 Co1 S1 83.4(5) . . . . ? C29 C33 Co1 S2 -134.9(3) . . . . ? C32 C33 Co1 S2 103.8(3) . . . . ? C38 C33 Co1 S2 -12.5(5) . . . . ? C13 C9 Fe1 C10 119.6(4) . . . . ? C3 C9 Fe1 C10 -114.7(5) . . . . ? C13 C9 Fe1 C14 -122.2(3) . . . . ? C10 C9 Fe1 C14 118.2(3) . . . . ? C3 C9 Fe1 C14 3.4(4) . . . . ? C13 C9 Fe1 C18 -81.2(3) . . . . ? C10 C9 Fe1 C18 159.2(3) . . . . ? C3 C9 Fe1 C18 44.4(5) . . . . ? C10 C9 Fe1 C13 -119.6(4) . . . . ? C3 C9 Fe1 C13 125.6(5) . . . . ? C13 C9 Fe1 C12 37.9(3) . . . . ? C10 C9 Fe1 C12 -81.7(3) . . . . ? C3 C9 Fe1 C12 163.6(4) . . . . ? C13 C9 Fe1 C16 167.2(6) . . . . ? C10 C9 Fe1 C16 47.6(7) . . . . ? C3 C9 Fe1 C16 -67.1(8) . . . . ? C13 C9 Fe1 C15 -164.2(3) . . . . ? C10 C9 Fe1 C15 76.1(3) . . . . ? C3 C9 Fe1 C15 -38.6(5) . . . . ? C13 C9 Fe1 C17 -49.3(7) . . . . ? C10 C9 Fe1 C17 -168.9(6) . . . . ? C3 C9 Fe1 C17 76.4(7) . . . . ? C13 C9 Fe1 C11 81.9(3) . . . . ? C10 C9 Fe1 C11 -37.8(3) . . . . ? C3 C9 Fe1 C11 -152.5(4) . . . . ? C11 C10 Fe1 C9 -118.2(4) . . . . ? C11 C10 Fe1 C14 162.4(3) . . . . ? C9 C10 Fe1 C14 -79.5(3) . . . . ? C11 C10 Fe1 C18 -169.0(5) . . . . ? C9 C10 Fe1 C18 -50.8(6) . . . . ? C11 C10 Fe1 C13 -80.8(3) . . . . ? C9 C10 Fe1 C13 37.4(3) . . . . ? C11 C10 Fe1 C12 -36.7(3) . . . . ? C9 C10 Fe1 C12 81.4(3) . . . . ? C11 C10 Fe1 C16 79.8(4) . . . . ? C9 C10 Fe1 C16 -162.0(3) . . . . ? C11 C10 Fe1 C15 120.5(3) . . . . ? C9 C10 Fe1 C15 -121.3(3) . . . . ? C11 C10 Fe1 C17 50.1(7) . . . . ? C9 C10 Fe1 C17 168.3(6) . . . . ? C9 C10 Fe1 C11 118.2(4) . . . . ? C18 C14 Fe1 C9 119.9(3) . . . . ? C15 C14 Fe1 C9 -120.5(3) . . . . ? C18 C14 Fe1 C10 163.1(3) . . . . ? C15 C14 Fe1 C10 -77.3(4) . . . . ? C15 C14 Fe1 C18 119.7(5) . . . . ? C18 C14 Fe1 C13 78.6(4) . . . . ? C15 C14 Fe1 C13 -161.8(3) . . . . ? C18 C14 Fe1 C12 48.8(8) . . . . ? C15 C14 Fe1 C12 168.5(5) . . . . ? C18 C14 Fe1 C16 -81.1(4) . . . . ? C15 C14 Fe1 C16 38.5(3) . . . . ? C18 C14 Fe1 C15 -119.7(5) . . . . ? C18 C14 Fe1 C17 -37.5(3) . . . . ? C15 C14 Fe1 C17 82.1(3) . . . . ? C18 C14 Fe1 C11 -167.4(5) . . . . ? C15 C14 Fe1 C11 -47.7(7) . . . . ? C14 C18 Fe1 C9 -77.1(4) . . . . ? C17 C18 Fe1 C9 162.5(3) . . . . ? C14 C18 Fe1 C10 -39.7(7) . . . . ? C17 C18 Fe1 C10 -160.2(5) . . . . ? C17 C18 Fe1 C14 -120.4(5) . . . . ? C14 C18 Fe1 C13 -120.0(3) . . . . ? C17 C18 Fe1 C13 119.6(3) . . . . ? C14 C18 Fe1 C12 -162.0(3) . . . . ? C17 C18 Fe1 C12 77.5(4) . . . . ? C14 C18 Fe1 C16 82.2(4) . . . . ? C17 C18 Fe1 C16 -38.2(3) . . . . ? C14 C18 Fe1 C15 38.0(3) . . . . ? C17 C18 Fe1 C15 -82.4(4) . . . . ? C14 C18 Fe1 C17 120.4(5) . . . . ? C14 C18 Fe1 C11 163.8(6) . . . . ? C17 C18 Fe1 C11 43.3(8) . . . . ? C12 C13 Fe1 C9 119.2(4) . . . . ? C9 C13 Fe1 C10 -38.4(3) . . . . ? C12 C13 Fe1 C10 80.9(3) . . . . ? C9 C13 Fe1 C14 75.5(4) . . . . ? C12 C13 Fe1 C14 -165.3(3) . . . . ? C9 C13 Fe1 C18 117.3(3) . . . . ? C12 C13 Fe1 C18 -123.5(3) . . . . ? C9 C13 Fe1 C12 -119.2(4) . . . . ? C9 C13 Fe1 C16 -167.5(6) . . . . ? C12 C13 Fe1 C16 -48.3(7) . . . . ? C9 C13 Fe1 C15 40.2(7) . . . . ? C12 C13 Fe1 C15 159.4(6) . . . . ? C9 C13 Fe1 C17 160.3(3) . . . . ? C12 C13 Fe1 C17 -80.5(4) . . . . ? C9 C13 Fe1 C11 -81.6(3) . . . . ? C12 C13 Fe1 C11 37.6(3) . . . . ? C11 C12 Fe1 C9 81.6(3) . . . . ? C13 C12 Fe1 C9 -37.8(3) . . . . ? C11 C12 Fe1 C10 36.3(3) . . . . ? C13 C12 Fe1 C10 -83.1(3) . . . . ? C11 C12 Fe1 C14 158.9(6) . . . . ? C13 C12 Fe1 C14 39.5(7) . . . . ? C11 C12 Fe1 C18 -164.5(3) . . . . ? C13 C12 Fe1 C18 76.1(4) . . . . ? C11 C12 Fe1 C13 119.4(4) . . . . ? C11 C12 Fe1 C16 -79.4(3) . . . . ? C13 C12 Fe1 C16 161.2(3) . . . . ? C11 C12 Fe1 C15 -41.3(6) . . . . ? C13 C12 Fe1 C15 -160.7(5) . . . . ? C11 C12 Fe1 C17 -121.7(3) . . . . ? C13 C12 Fe1 C17 118.9(3) . . . . ? C13 C12 Fe1 C11 -119.4(4) . . . . ? C17 C16 Fe1 C9 159.9(6) . . . . ? C15 C16 Fe1 C9 38.3(8) . . . . ? C17 C16 Fe1 C10 -164.2(3) . . . . ? C15 C16 Fe1 C10 74.2(4) . . . . ? C17 C16 Fe1 C14 82.6(4) . . . . ? C15 C16 Fe1 C14 -38.9(3) . . . . ? C17 C16 Fe1 C18 39.0(4) . . . . ? C15 C16 Fe1 C18 -82.6(4) . . . . ? C17 C16 Fe1 C13 -43.7(8) . . . . ? C15 C16 Fe1 C13 -165.3(6) . . . . ? C17 C16 Fe1 C12 -79.5(4) . . . . ? C15 C16 Fe1 C12 158.9(3) . . . . ? C17 C16 Fe1 C15 121.6(5) . . . . ? C15 C16 Fe1 C17 -121.6(5) . . . . ? C17 C16 Fe1 C11 -122.1(4) . . . . ? C15 C16 Fe1 C11 116.3(3) . . . . ? C16 C15 Fe1 C9 -165.1(3) . . . . ? C14 C15 Fe1 C9 77.2(4) . . . . ? C16 C15 Fe1 C10 -122.8(3) . . . . ? C14 C15 Fe1 C10 119.5(3) . . . . ? C16 C15 Fe1 C14 117.8(5) . . . . ? C16 C15 Fe1 C18 80.6(4) . . . . ? C14 C15 Fe1 C18 -37.1(3) . . . . ? C16 C15 Fe1 C13 165.1(6) . . . . ? C14 C15 Fe1 C13 47.3(7) . . . . ? C16 C15 Fe1 C12 -52.1(7) . . . . ? C14 C15 Fe1 C12 -169.9(5) . . . . ? C14 C15 Fe1 C16 -117.8(5) . . . . ? C16 C15 Fe1 C17 36.2(3) . . . . ? C14 C15 Fe1 C17 -81.5(3) . . . . ? C16 C15 Fe1 C11 -82.3(4) . . . . ? C14 C15 Fe1 C11 159.9(3) . . . . ? C16 C17 Fe1 C9 -161.1(5) . . . . ? C18 C17 Fe1 C9 -43.3(7) . . . . ? C16 C17 Fe1 C10 40.2(8) . . . . ? C18 C17 Fe1 C10 158.0(5) . . . . ? C16 C17 Fe1 C14 -81.1(4) . . . . ? C18 C17 Fe1 C14 36.7(3) . . . . ? C16 C17 Fe1 C18 -117.8(5) . . . . ? C16 C17 Fe1 C13 162.7(3) . . . . ? C18 C17 Fe1 C13 -79.5(4) . . . . ? C16 C17 Fe1 C12 119.6(4) . . . . ? C18 C17 Fe1 C12 -122.6(3) . . . . ? C18 C17 Fe1 C16 117.8(5) . . . . ? C16 C17 Fe1 C15 -36.6(4) . . . . ? C18 C17 Fe1 C15 81.1(4) . . . . ? C16 C17 Fe1 C11 77.2(4) . . . . ? C18 C17 Fe1 C11 -165.0(3) . . . . ? C10 C11 Fe1 C9 39.3(3) . . . . ? C12 C11 Fe1 C9 -82.0(3) . . . . ? C12 C11 Fe1 C10 -121.3(4) . . . . ? C10 C11 Fe1 C14 -41.1(7) . . . . ? C12 C11 Fe1 C14 -162.4(5) . . . . ? C10 C11 Fe1 C18 166.0(6) . . . . ? C12 C11 Fe1 C18 44.7(8) . . . . ? C10 C11 Fe1 C13 83.5(3) . . . . ? C12 C11 Fe1 C13 -37.9(3) . . . . ? C10 C11 Fe1 C12 121.3(4) . . . . ? C10 C11 Fe1 C16 -118.9(3) . . . . ? C12 C11 Fe1 C16 119.8(3) . . . . ? C10 C11 Fe1 C15 -75.8(4) . . . . ? C12 C11 Fe1 C15 162.9(3) . . . . ? C10 C11 Fe1 C17 -160.7(3) . . . . ? C12 C11 Fe1 C17 78.0(3) . . . . ? C20 C19 Fe2 C21 -37.4(3) . . . . ? C23 C19 Fe2 C21 83.5(4) . . . . ? C8 C19 Fe2 C21 -162.8(5) . . . . ? C23 C19 Fe2 C20 120.9(4) . . . . ? C8 C19 Fe2 C20 -125.5(5) . . . . ? C20 C19 Fe2 C28 162.2(3) . . . . ? C23 C19 Fe2 C28 -76.9(4) . . . . ? C8 C19 Fe2 C28 36.7(5) . . . . ? C20 C19 Fe2 C24 118.9(3) . . . . ? C23 C19 Fe2 C24 -120.2(4) . . . . ? C8 C19 Fe2 C24 -6.5(5) . . . . ? C20 C19 Fe2 C27 -157.5(5) . . . . ? C23 C19 Fe2 C27 -36.6(7) . . . . ? C8 C19 Fe2 C27 77.1(7) . . . . ? C20 C19 Fe2 C23 -120.9(4) . . . . ? C8 C19 Fe2 C23 113.7(5) . . . . ? C20 C19 Fe2 C22 -80.1(3) . . . . ? C23 C19 Fe2 C22 40.8(3) . . . . ? C8 C19 Fe2 C22 154.4(5) . . . . ? C20 C19 Fe2 C26 41.9(7) . . . . ? C23 C19 Fe2 C26 162.8(6) . . . . ? C8 C19 Fe2 C26 -83.5(7) . . . . ? C20 C19 Fe2 C25 76.3(4) . . . . ? C23 C19 Fe2 C25 -162.8(4) . . . . ? C8 C19 Fe2 C25 -49.1(5) . . . . ? C22 C21 Fe2 C19 -82.5(3) . . . . ? C20 C21 Fe2 C19 38.1(3) . . . . ? C22 C21 Fe2 C20 -120.6(4) . . . . ? C22 C21 Fe2 C28 48.9(7) . . . . ? C20 C21 Fe2 C28 169.5(5) . . . . ? C22 C21 Fe2 C24 -170.7(5) . . . . ? C20 C21 Fe2 C24 -50.1(7) . . . . ? C22 C21 Fe2 C27 77.0(3) . . . . ? C20 C21 Fe2 C27 -162.4(3) . . . . ? C22 C21 Fe2 C23 -38.2(3) . . . . ? C20 C21 Fe2 C23 82.4(3) . . . . ? C20 C21 Fe2 C22 120.6(4) . . . . ? C22 C21 Fe2 C26 118.6(3) . . . . ? C20 C21 Fe2 C26 -120.8(3) . . . . ? C22 C21 Fe2 C25 161.7(3) . . . . ? C20 C21 Fe2 C25 -77.6(4) . . . . ? C21 C20 Fe2 C19 -119.3(4) . . . . ? C19 C20 Fe2 C21 119.3(4) . . . . ? C21 C20 Fe2 C28 -168.4(6) . . . . ? C19 C20 Fe2 C28 -49.0(7) . . . . ? C21 C20 Fe2 C24 159.7(3) . . . . ? C19 C20 Fe2 C24 -81.0(4) . . . . ? C21 C20 Fe2 C27 41.0(7) . . . . ? C19 C20 Fe2 C27 160.4(5) . . . . ? C21 C20 Fe2 C23 -82.3(3) . . . . ? C19 C20 Fe2 C23 37.1(3) . . . . ? C21 C20 Fe2 C22 -36.4(3) . . . . ? C19 C20 Fe2 C22 83.0(3) . . . . ? C21 C20 Fe2 C26 76.8(4) . . . . ? C19 C20 Fe2 C26 -163.9(3) . . . . ? C21 C20 Fe2 C25 119.3(3) . . . . ? C19 C20 Fe2 C25 -121.4(3) . . . . ? C24 C28 Fe2 C19 -79.4(4) . . . . ? C27 C28 Fe2 C19 160.1(3) . . . . ? C24 C28 Fe2 C21 158.5(5) . . . . ? C27 C28 Fe2 C21 37.9(7) . . . . ? C24 C28 Fe2 C20 -42.3(8) . . . . ? C27 C28 Fe2 C20 -162.8(6) . . . . ? C27 C28 Fe2 C24 -120.5(4) . . . . ? C24 C28 Fe2 C27 120.5(4) . . . . ? C24 C28 Fe2 C23 -121.8(3) . . . . ? C27 C28 Fe2 C23 117.7(3) . . . . ? C24 C28 Fe2 C22 -166.0(3) . . . . ? C27 C28 Fe2 C22 73.4(3) . . . . ? C24 C28 Fe2 C26 81.4(3) . . . . ? C27 C28 Fe2 C26 -39.1(3) . . . . ? C24 C28 Fe2 C25 36.3(3) . . . . ? C27 C28 Fe2 C25 -84.3(3) . . . . ? C25 C24 Fe2 C19 -117.9(3) . . . . ? C28 C24 Fe2 C19 120.9(3) . . . . ? C25 C24 Fe2 C21 -37.9(7) . . . . ? C28 C24 Fe2 C21 -159.1(5) . . . . ? C25 C24 Fe2 C20 -74.3(4) . . . . ? C28 C24 Fe2 C20 164.4(3) . . . . ? C25 C24 Fe2 C28 121.2(4) . . . . ? C25 C24 Fe2 C27 83.8(3) . . . . ? C28 C24 Fe2 C27 -37.4(3) . . . . ? C25 C24 Fe2 C23 -161.3(3) . . . . ? C28 C24 Fe2 C23 77.5(3) . . . . ? C25 C24 Fe2 C22 161.7(6) . . . . ? C28 C24 Fe2 C22 40.4(8) . . . . ? C25 C24 Fe2 C26 40.4(3) . . . . ? C28 C24 Fe2 C26 -80.9(3) . . . . ? C28 C24 Fe2 C25 -121.2(4) . . . . ? C26 C27 Fe2 C19 -169.6(5) . . . . ? C28 C27 Fe2 C19 -53.6(7) . . . . ? C26 C27 Fe2 C21 79.2(4) . . . . ? C28 C27 Fe2 C21 -164.8(3) . . . . ? C26 C27 Fe2 C20 49.7(7) . . . . ? C28 C27 Fe2 C20 165.7(5) . . . . ? C26 C27 Fe2 C28 -116.0(4) . . . . ? C26 C27 Fe2 C24 -78.8(4) . . . . ? C28 C27 Fe2 C24 37.2(3) . . . . ? C26 C27 Fe2 C23 163.0(3) . . . . ? C28 C27 Fe2 C23 -81.1(4) . . . . ? C26 C27 Fe2 C22 119.5(3) . . . . ? C28 C27 Fe2 C22 -124.6(3) . . . . ? C28 C27 Fe2 C26 116.0(4) . . . . ? C26 C27 Fe2 C25 -35.9(3) . . . . ? C28 C27 Fe2 C25 80.1(3) . . . . ? C22 C23 Fe2 C19 115.9(5) . . . . ? C19 C23 Fe2 C21 -80.3(3) . . . . ? C22 C23 Fe2 C21 35.7(3) . . . . ? C19 C23 Fe2 C20 -37.1(3) . . . . ? C22 C23 Fe2 C20 78.9(3) . . . . ? C19 C23 Fe2 C28 122.4(3) . . . . ? C22 C23 Fe2 C28 -121.6(3) . . . . ? C19 C23 Fe2 C24 80.0(4) . . . . ? C22 C23 Fe2 C24 -164.1(3) . . . . ? C19 C23 Fe2 C27 165.9(3) . . . . ? C22 C23 Fe2 C27 -78.2(4) . . . . ? C19 C23 Fe2 C22 -115.9(5) . . . . ? C19 C23 Fe2 C26 -164.1(5) . . . . ? C22 C23 Fe2 C26 -48.1(7) . . . . ? C19 C23 Fe2 C25 44.5(8) . . . . ? C22 C23 Fe2 C25 160.4(6) . . . . ? C21 C22 Fe2 C19 81.6(3) . . . . ? C23 C22 Fe2 C19 -39.5(3) . . . . ? C23 C22 Fe2 C21 -121.0(4) . . . . ? C21 C22 Fe2 C20 37.0(3) . . . . ? C23 C22 Fe2 C20 -84.0(3) . . . . ? C21 C22 Fe2 C28 -160.4(3) . . . . ? C23 C22 Fe2 C28 78.6(3) . . . . ? C21 C22 Fe2 C24 168.5(6) . . . . ? C23 C22 Fe2 C24 47.5(7) . . . . ? C21 C22 Fe2 C27 -119.1(3) . . . . ? C23 C22 Fe2 C27 119.8(3) . . . . ? C21 C22 Fe2 C23 121.0(4) . . . . ? C21 C22 Fe2 C26 -78.1(3) . . . . ? C23 C22 Fe2 C26 160.8(3) . . . . ? C21 C22 Fe2 C25 -41.7(6) . . . . ? C23 C22 Fe2 C25 -162.8(5) . . . . ? C27 C26 Fe2 C19 169.7(5) . . . . ? C25 C26 Fe2 C19 45.8(7) . . . . ? C27 C26 Fe2 C21 -117.8(3) . . . . ? C25 C26 Fe2 C21 118.3(3) . . . . ? C27 C26 Fe2 C20 -159.0(3) . . . . ? C25 C26 Fe2 C20 77.1(4) . . . . ? C27 C26 Fe2 C28 40.2(3) . . . . ? C25 C26 Fe2 C28 -83.7(3) . . . . ? C27 C26 Fe2 C24 85.0(3) . . . . ? C25 C26 Fe2 C24 -38.9(3) . . . . ? C25 C26 Fe2 C27 -123.9(5) . . . . ? C27 C26 Fe2 C23 -41.3(8) . . . . ? C25 C26 Fe2 C23 -165.2(6) . . . . ? C27 C26 Fe2 C22 -77.2(4) . . . . ? C25 C26 Fe2 C22 158.9(3) . . . . ? C27 C26 Fe2 C25 123.9(5) . . . . ? C24 C25 Fe2 C19 81.3(4) . . . . ? C26 C25 Fe2 C19 -162.6(3) . . . . ? C24 C25 Fe2 C21 164.2(3) . . . . ? C26 C25 Fe2 C21 -79.7(4) . . . . ? C24 C25 Fe2 C20 123.0(3) . . . . ? C26 C25 Fe2 C20 -120.9(3) . . . . ? C24 C25 Fe2 C28 -37.1(3) . . . . ? C26 C25 Fe2 C28 79.0(3) . . . . ? C26 C25 Fe2 C24 116.1(4) . . . . ? C24 C25 Fe2 C27 -81.4(3) . . . . ? C26 C25 Fe2 C27 34.7(3) . . . . ? C24 C25 Fe2 C23 48.1(8) . . . . ? C26 C25 Fe2 C23 164.2(6) . . . . ? C24 C25 Fe2 C22 -166.1(4) . . . . ? C26 C25 Fe2 C22 -50.0(6) . . . . ? C24 C25 Fe2 C26 -116.1(4) . . . . ? C6 C7 S1 C1 -97.5(4) . . . . ? C8 C7 S1 C1 94.0(4) . . . . ? C6 C7 S1 Co1 18.6(4) . . . . ? C8 C7 S1 Co1 -149.9(3) . . . . ? C2 C1 S1 C7 122.2(3) . . . . ? B4 C1 S1 C7 -25.3(4) . . . . ? B5 C1 S1 C7 -102.0(4) . . . . ? B6 C1 S1 C7 -172.0(3) . . . . ? B3 C1 S1 C7 51.5(4) . . . . ? C2 C1 S1 Co1 3.2(3) . . . . ? B4 C1 S1 Co1 -144.2(3) . . . . ? B5 C1 S1 Co1 139.0(3) . . . . ? B6 C1 S1 Co1 69.0(3) . . . . ? B3 C1 S1 Co1 -67.5(3) . . . . ? C4 Co1 S1 C7 -26.2(2) . . . . ? C30 Co1 S1 C7 88.8(2) . . . . ? C32 Co1 S1 C7 123.6(3) . . . . ? C31 Co1 S1 C7 73.1(2) . . . . ? C29 Co1 S1 C7 129.2(2) . . . . ? C33 Co1 S1 C7 152.1(2) . . . . ? S2 Co1 S1 C7 -112.58(17) . . . . ? C4 Co1 S1 C1 86.6(2) . . . . ? C30 Co1 S1 C1 -158.3(2) . . . . ? C32 Co1 S1 C1 -123.5(3) . . . . ? C31 Co1 S1 C1 -174.1(2) . . . . ? C29 Co1 S1 C1 -117.9(2) . . . . ? C33 Co1 S1 C1 -95.0(2) . . . . ? S2 Co1 S1 C1 0.28(17) . . . . ? C1 C2 S2 Co1 6.1(4) . . . . ? B6 C2 S2 Co1 -65.8(3) . . . . ? B7 C2 S2 Co1 -138.5(3) . . . . ? B8 C2 S2 Co1 145.5(3) . . . . ? B3 C2 S2 Co1 76.3(3) . . . . ? C4 Co1 S2 C2 -97.7(2) . . . . ? C30 Co1 S2 C2 99.9(4) . . . . ? C32 Co1 S2 C2 154.3(2) . . . . ? C31 Co1 S2 C2 169.9(3) . . . . ? C29 Co1 S2 C2 85.2(2) . . . . ? C33 Co1 S2 C2 114.8(2) . . . . ? S1 Co1 S2 C2 -3.21(16) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.484 _refine_diff_density_min -0.515 _refine_diff_density_rms 0.082 #====>END #======================================================= data_COMPLEX-7 _database_code_depnum_ccdc_archive 'CCDC 785078' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H45 B10 Co Fe2 O2 S2,C H2 Cl2' _chemical_formula_sum 'C39 H47 B10 Cl2 Co Fe2 O2 S2' _chemical_formula_weight 961.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.4165(8) _cell_length_b 34.409(2) _cell_length_c 11.6256(8) _cell_angle_alpha 90.00 _cell_angle_beta 107.4100(10) _cell_angle_gamma 90.00 _cell_volume 4357.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2247 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 18.05 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.466 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1968 _exptl_absorpt_coefficient_mu 1.287 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7146 _exptl_absorpt_correction_T_max 0.7650 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24098 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0789 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16519 _reflns_number_gt 12142 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.025(14) _refine_ls_number_reflns 16519 _refine_ls_number_parameters 1055 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.1397 _refine_ls_wR_factor_gt 0.1342 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 1.2249(6) 0.1077(2) 0.6692(6) 0.0396(14) Uani 1 1 d . . . H3 H 1.2255 0.0935 0.7540 0.048 Uiso 1 1 calc R . . B4 B 1.1770(7) 0.0831(2) 0.5273(7) 0.0417(15) Uani 1 1 d . . . H4 H 1.1474 0.0526 0.5173 0.050 Uiso 1 1 calc R . . B5 B 1.1051(7) 0.1175(2) 0.4175(6) 0.0399(15) Uani 1 1 d . . . H5 H 1.0294 0.1091 0.3379 0.048 Uiso 1 1 calc R . . B6 B 1.1073(7) 0.16360(19) 0.4876(6) 0.0388(15) Uani 1 1 d . . . H6 H 1.0331 0.1849 0.4543 0.047 Uiso 1 1 calc R . . B7 B 1.2682(7) 0.1773(2) 0.5552(7) 0.0438(17) Uani 1 1 d . . . H7 H 1.2989 0.2077 0.5658 0.053 Uiso 1 1 calc R . . B8 B 1.3334(7) 0.1409(2) 0.6642(7) 0.0454(17) Uani 1 1 d . . . H8 H 1.4077 0.1481 0.7464 0.054 Uiso 1 1 calc R . . B9 B 1.3319(7) 0.0963(2) 0.5958(7) 0.0474(17) Uani 1 1 d . . . H9 H 1.4035 0.0742 0.6309 0.057 Uiso 1 1 calc R . . B10 B 1.2598(6) 0.1039(2) 0.4378(7) 0.0449(16) Uani 1 1 d . . . H10 H 1.2863 0.0869 0.3694 0.054 Uiso 1 1 calc R . . B11 B 1.2174(7) 0.1543(2) 0.4121(7) 0.0460(17) Uani 1 1 d . . . H11 H 1.2147 0.1699 0.3288 0.055 Uiso 1 1 calc R . . B12 B 1.3579(7) 0.1405(2) 0.5219(7) 0.0436(16) Uani 1 1 d . . . H12 H 1.4472 0.1472 0.5085 0.052 Uiso 1 1 calc R . . B13 B 0.5675(7) 0.4234(2) 0.1267(7) 0.0425(16) Uani 1 1 d . . . H13 H 0.4957 0.4013 0.0938 0.051 Uiso 1 1 calc R . . B14 B 0.5596(7) 0.4694(2) 0.0549(6) 0.0420(15) Uani 1 1 d . . . H14 H 0.4814 0.4766 -0.0240 0.050 Uiso 1 1 calc R . . B15 B 0.6299(7) 0.5053(2) 0.1651(7) 0.0416(15) Uani 1 1 d . . . H15 H 0.5996 0.5358 0.1566 0.050 Uiso 1 1 calc R . . B16 B 0.6776(6) 0.4802(2) 0.3052(6) 0.0392(14) Uani 1 1 d . . . H16 H 0.6764 0.4950 0.3887 0.047 Uiso 1 1 calc R . . B17 B 0.7922(7) 0.4443(2) 0.2990(7) 0.0437(16) Uani 1 1 d . . . H17 H 0.8681 0.4362 0.3788 0.052 Uiso 1 1 calc R . . B18 B 0.7176(7) 0.4098(2) 0.1903(6) 0.0424(15) Uani 1 1 d . . . H18 H 0.7434 0.3789 0.1992 0.051 Uiso 1 1 calc R . . B19 B 0.6736(7) 0.4365(2) 0.0482(7) 0.0431(15) Uani 1 1 d . . . H19 H 0.6726 0.4234 -0.0384 0.052 Uiso 1 1 calc R . . B20 B 0.7152(7) 0.4848(2) 0.0727(7) 0.0430(16) Uani 1 1 d . . . H20 H 0.7413 0.5027 0.0059 0.052 Uiso 1 1 calc R . . B21 B 0.7897(7) 0.4899(2) 0.2312(7) 0.0451(17) Uani 1 1 d . . . H21 H 0.8644 0.5109 0.2672 0.054 Uiso 1 1 calc R . . B22 B 0.8093(7) 0.4468(2) 0.1558(7) 0.0465(17) Uani 1 1 d . . . H22 H 0.8972 0.4393 0.1408 0.056 Uiso 1 1 calc R . . C1 C 1.0936(5) 0.12030(16) 0.5612(5) 0.0332(11) Uani 1 1 d . . . C2 C 1.1866(5) 0.15461(17) 0.6404(5) 0.0358(12) Uani 1 1 d . . . C3 C 0.7810(6) 0.23152(17) 0.4578(6) 0.0420(13) Uani 1 1 d . . . C4 C 0.8896(5) 0.19496(16) 0.6419(5) 0.0358(12) Uani 1 1 d . . . H4A H 0.8989 0.2193 0.6785 0.043 Uiso 1 1 calc R . . C5 C 0.8268(5) 0.19528(16) 0.5192(5) 0.0343(11) Uani 1 1 d . . . C6 C 0.7930(6) 0.16065(16) 0.4501(6) 0.0413(13) Uani 1 1 d . . . H6A H 0.7315 0.1639 0.3774 0.050 Uiso 1 1 calc R . . C7 C 0.8352(5) 0.12397(17) 0.4723(5) 0.0379(12) Uani 1 1 d . . . C8 C 0.7893(5) 0.09024(17) 0.3950(5) 0.0375(12) Uani 1 1 d . . . C9 C 0.8452(6) 0.26788(17) 0.4820(5) 0.0425(13) Uani 1 1 d . . . C10 C 0.9754(6) 0.27209(16) 0.5353(5) 0.0399(13) Uani 1 1 d . . . H10A H 1.0331 0.2510 0.5696 0.048 Uiso 1 1 calc R . . C11 C 1.0062(6) 0.31112(16) 0.5277(6) 0.0406(13) Uani 1 1 d . . . H11A H 1.0893 0.3220 0.5553 0.049 Uiso 1 1 calc R . . C12 C 0.8972(6) 0.33226(18) 0.4704(6) 0.0440(14) Uani 1 1 d . . . H12A H 0.8923 0.3602 0.4528 0.053 Uiso 1 1 calc R . . C13 C 0.7982(6) 0.30643(17) 0.4449(6) 0.0439(13) Uani 1 1 d . . . H13A H 0.7120 0.3131 0.4057 0.053 Uiso 1 1 calc R . . C14 C 0.8843(7) 0.25101(19) 0.2203(6) 0.0484(15) Uani 1 1 d . . . H14A H 0.8397 0.2263 0.2099 0.058 Uiso 1 1 calc R . . C15 C 1.0089(7) 0.25830(19) 0.2659(6) 0.0493(15) Uani 1 1 d . . . H15A H 1.0712 0.2385 0.3007 0.059 Uiso 1 1 calc R . . C16 C 1.0341(6) 0.29707(19) 0.2517(5) 0.0461(14) Uani 1 1 d . . . H16A H 1.1152 0.3094 0.2750 0.055 Uiso 1 1 calc R . . C17 C 0.9280(6) 0.31433(19) 0.2023(6) 0.0443(14) Uani 1 1 d . . . H17A H 0.9183 0.3422 0.1852 0.053 Uiso 1 1 calc R . . C18 C 0.8391(6) 0.29040(18) 0.1856(6) 0.0437(13) Uani 1 1 d . . . H18A H 0.7525 0.2972 0.1491 0.052 Uiso 1 1 calc R . . C19 C 0.6592(5) 0.08913(17) 0.3136(6) 0.0405(13) Uani 1 1 d . . . C20 C 0.5570(5) 0.11266(19) 0.3090(6) 0.0426(13) Uani 1 1 d . . . H20A H 0.5562 0.1346 0.3624 0.051 Uiso 1 1 calc R . . C21 C 0.4552(6) 0.0987(2) 0.2168(5) 0.0473(15) Uani 1 1 d . . . H21A H 0.3725 0.1098 0.1934 0.057 Uiso 1 1 calc R . . C22 C 0.4944(6) 0.06800(19) 0.1588(5) 0.0485(16) Uani 1 1 d . . . H22A H 0.4430 0.0538 0.0887 0.058 Uiso 1 1 calc R . . C23 C 0.6171(6) 0.06076(19) 0.2161(6) 0.0460(14) Uani 1 1 d . . . H23A H 0.6671 0.0404 0.1950 0.055 Uiso 1 1 calc R . . C24 C 0.7253(6) 0.14945(18) 0.1167(5) 0.0417(13) Uani 1 1 d . . . H24A H 0.8070 0.1537 0.1736 0.050 Uiso 1 1 calc R . . C25 C 0.6255(6) 0.17153(18) 0.1139(5) 0.0433(14) Uani 1 1 d . . . H25A H 0.6228 0.1946 0.1625 0.052 Uiso 1 1 calc R . . C26 C 0.5298(6) 0.1556(2) 0.0221(6) 0.0471(14) Uani 1 1 d . . . H26A H 0.4452 0.1652 -0.0052 0.057 Uiso 1 1 calc R . . C27 C 0.5773(6) 0.12226(18) -0.0262(6) 0.0463(14) Uani 1 1 d . . . H27A H 0.5306 0.1053 -0.0915 0.056 Uiso 1 1 calc R . . C28 C 0.6973(6) 0.11906(18) 0.0349(5) 0.0433(13) Uani 1 1 d . . . H28A H 0.7544 0.0994 0.0222 0.052 Uiso 1 1 calc R . . C29 C 0.8282(5) 0.12441(17) 0.8054(5) 0.0388(12) Uani 1 1 d . . . C30 C 0.8344(5) 0.16343(17) 0.8394(5) 0.0387(12) Uani 1 1 d . . . C31 C 0.9523(5) 0.17208(18) 0.9104(5) 0.0405(13) Uani 1 1 d . . . C32 C 1.0204(6) 0.13687(19) 0.9292(6) 0.0441(14) Uani 1 1 d . . . C33 C 0.9479(6) 0.10757(18) 0.8683(5) 0.0410(13) Uani 1 1 d . . . C34 C 0.7208(6) 0.1887(2) 0.8019(6) 0.0514(16) Uani 1 1 d . . . H34A H 0.6794 0.1876 0.8625 0.077 Uiso 1 1 calc R . . H34B H 0.6670 0.1795 0.7267 0.077 Uiso 1 1 calc R . . H34C H 0.7441 0.2151 0.7928 0.077 Uiso 1 1 calc R . . C35 C 0.9921(6) 0.21103(18) 0.9672(6) 0.0441(14) Uani 1 1 d . . . H35A H 0.9500 0.2312 0.9136 0.066 Uiso 1 1 calc R . . H35B H 1.0790 0.2139 0.9823 0.066 Uiso 1 1 calc R . . H35C H 0.9727 0.2128 1.0419 0.066 Uiso 1 1 calc R . . C36 C 1.1496(7) 0.1331(2) 1.0141(6) 0.0541(17) Uani 1 1 d . . . H36A H 1.1463 0.1243 1.0914 0.081 Uiso 1 1 calc R . . H36B H 1.1896 0.1580 1.0228 0.081 Uiso 1 1 calc R . . H36C H 1.1947 0.1148 0.9818 0.081 Uiso 1 1 calc R . . C37 C 0.9845(6) 0.06540(17) 0.8683(6) 0.0435(13) Uani 1 1 d . . . H37A H 1.0659 0.0637 0.8609 0.065 Uiso 1 1 calc R . . H37B H 0.9280 0.0523 0.8015 0.065 Uiso 1 1 calc R . . H37C H 0.9828 0.0534 0.9423 0.065 Uiso 1 1 calc R . . C38 C 0.7199(6) 0.1010(2) 0.7279(6) 0.0492(15) Uani 1 1 d . . . H38A H 0.6773 0.0891 0.7785 0.074 Uiso 1 1 calc R . . H38B H 0.7494 0.0812 0.6854 0.074 Uiso 1 1 calc R . . H38C H 0.6650 0.1179 0.6710 0.074 Uiso 1 1 calc R . . C39 C 0.5513(5) 0.46661(18) 0.1985(5) 0.0380(12) Uani 1 1 d . . . C40 C 0.6416(5) 0.43075(18) 0.2742(5) 0.0398(13) Uani 1 1 d . . . C41 C 0.2287(5) 0.35570(17) 0.0992(5) 0.0387(12) Uani 1 1 d . . . C42 C 0.3453(5) 0.39213(16) 0.2791(5) 0.0367(12) Uani 1 1 d . . . H42 H 0.3558 0.3678 0.3154 0.044 Uiso 1 1 calc R . . C43 C 0.2820(5) 0.39162(16) 0.1598(5) 0.0367(12) Uani 1 1 d . . . C44 C 0.2470(5) 0.42673(17) 0.0918(5) 0.0391(13) Uani 1 1 d . . . H44 H 0.1824 0.4237 0.0212 0.047 Uiso 1 1 calc R . . C45 C 0.2907(5) 0.46349(17) 0.1115(5) 0.0393(12) Uani 1 1 d . . . C46 C 0.2429(5) 0.49846(16) 0.0358(5) 0.0360(12) Uani 1 1 d . . . C47 C 0.2966(6) 0.31841(17) 0.1258(6) 0.0420(13) Uani 1 1 d . . . C48 C 0.2482(6) 0.28149(17) 0.0894(6) 0.0425(13) Uani 1 1 d . . . H48 H 0.1618 0.2760 0.0472 0.051 Uiso 1 1 calc R . . C49 C 0.3420(6) 0.25362(18) 0.1216(6) 0.0438(14) Uani 1 1 d . . . H49 H 0.3327 0.2256 0.1062 0.053 Uiso 1 1 calc R . . C50 C 0.4510(6) 0.27309(18) 0.1780(5) 0.0445(14) Uani 1 1 d . . . H50 H 0.5323 0.2612 0.2098 0.053 Uiso 1 1 calc R . . C51 C 0.4231(6) 0.31222(19) 0.1849(6) 0.0466(15) Uani 1 1 d . . . H51 H 0.4828 0.3326 0.2207 0.056 Uiso 1 1 calc R . . C52 C 0.3634(6) 0.33238(19) -0.1271(6) 0.0473(15) Uani 1 1 d . . . H52 H 0.3316 0.3590 -0.1315 0.057 Uiso 1 1 calc R . . C53 C 0.2929(6) 0.2985(2) -0.1743(6) 0.0499(15) Uani 1 1 d . . . H53 H 0.2048 0.2971 -0.2170 0.060 Uiso 1 1 calc R . . C54 C 0.3771(6) 0.26758(19) -0.1435(6) 0.0474(14) Uani 1 1 d . . . H54 H 0.3576 0.2401 -0.1618 0.057 Uiso 1 1 calc R . . C55 C 0.4919(6) 0.28218(19) -0.0852(6) 0.0463(14) Uani 1 1 d . . . H55 H 0.5679 0.2671 -0.0566 0.056 Uiso 1 1 calc R . . C56 C 0.4821(6) 0.32189(19) -0.0813(6) 0.0481(15) Uani 1 1 d . . . H56 H 0.5500 0.3397 -0.0447 0.058 Uiso 1 1 calc R . . C57 C 0.1169(5) 0.49777(17) -0.0485(5) 0.0355(11) Uani 1 1 d . . . C58 C 0.0182(5) 0.47384(17) -0.0526(5) 0.0357(11) Uani 1 1 d . . . H58 H 0.0188 0.4519 0.0012 0.043 Uiso 1 1 calc R . . C59 C -0.0856(5) 0.48760(17) -0.1461(5) 0.0404(13) Uani 1 1 d . . . H59 H -0.1682 0.4763 -0.1693 0.048 Uiso 1 1 calc R . . C60 C -0.0468(6) 0.51960(19) -0.2023(6) 0.0465(14) Uani 1 1 d . . . H60 H -0.0980 0.5342 -0.2716 0.056 Uiso 1 1 calc R . . C61 C 0.0806(6) 0.52643(17) -0.1426(5) 0.0409(13) Uani 1 1 d . . . H61 H 0.1321 0.5468 -0.1610 0.049 Uiso 1 1 calc R . . C62 C 0.1944(6) 0.43769(18) -0.2383(6) 0.0452(14) Uani 1 1 d . . . H62 H 0.2753 0.4336 -0.1796 0.054 Uiso 1 1 calc R . . C63 C 0.0914(6) 0.41469(18) -0.2492(6) 0.0432(14) Uani 1 1 d . . . H63 H 0.0875 0.3918 -0.2005 0.052 Uiso 1 1 calc R . . C64 C -0.0079(6) 0.43103(19) -0.3413(5) 0.0448(13) Uani 1 1 d . . . H64 H -0.0920 0.4209 -0.3684 0.054 Uiso 1 1 calc R . . C65 C 0.0354(6) 0.46387(19) -0.3878(6) 0.0470(14) Uani 1 1 d . . . H65 H -0.0122 0.4805 -0.4537 0.056 Uiso 1 1 calc R . . C66 C 0.1640(6) 0.46785(18) -0.3227(5) 0.0440(14) Uani 1 1 d . . . H66 H 0.2197 0.4880 -0.3351 0.053 Uiso 1 1 calc R . . C67 C 0.2899(6) 0.42345(18) 0.4784(5) 0.0408(13) Uani 1 1 d . . . C68 C 0.2884(5) 0.46300(18) 0.4415(5) 0.0394(12) Uani 1 1 d . . . C69 C 0.4029(5) 0.47967(18) 0.5046(5) 0.0404(13) Uani 1 1 d . . . C70 C 0.4815(6) 0.45051(19) 0.5722(6) 0.0446(14) Uani 1 1 d . . . C71 C 0.4155(6) 0.41593(19) 0.5551(6) 0.0427(13) Uani 1 1 d . . . C72 C 0.1859(6) 0.39469(19) 0.4492(6) 0.0461(14) Uani 1 1 d . . . H72A H 0.1397 0.3977 0.5053 0.069 Uiso 1 1 calc R . . H72B H 0.2184 0.3688 0.4548 0.069 Uiso 1 1 calc R . . H72C H 0.1334 0.3992 0.3688 0.069 Uiso 1 1 calc R . . C73 C 0.1756(5) 0.48400(18) 0.3675(5) 0.0413(13) Uani 1 1 d . . . H73A H 0.1254 0.4665 0.3088 0.062 Uiso 1 1 calc R . . H73B H 0.1994 0.5056 0.3271 0.062 Uiso 1 1 calc R . . H73C H 0.1301 0.4933 0.4192 0.062 Uiso 1 1 calc R . . C74 C 0.4370(5) 0.52122(17) 0.5012(5) 0.0406(13) Uani 1 1 d . . . H74A H 0.3851 0.5331 0.4292 0.061 Uiso 1 1 calc R . . H74B H 0.5211 0.5231 0.5018 0.061 Uiso 1 1 calc R . . H74C H 0.4270 0.5344 0.5705 0.061 Uiso 1 1 calc R . . C75 C 0.6095(6) 0.4554(2) 0.6516(6) 0.0537(17) Uani 1 1 d . . . H75A H 0.6083 0.4631 0.7306 0.081 Uiso 1 1 calc R . . H75B H 0.6500 0.4750 0.6186 0.081 Uiso 1 1 calc R . . H75C H 0.6527 0.4312 0.6568 0.081 Uiso 1 1 calc R . . C76 C 0.4583(6) 0.37786(18) 0.6128(6) 0.0442(14) Uani 1 1 d . . . H76A H 0.5431 0.3742 0.6181 0.066 Uiso 1 1 calc R . . H76B H 0.4102 0.3574 0.5653 0.066 Uiso 1 1 calc R . . H76C H 0.4492 0.3774 0.6922 0.066 Uiso 1 1 calc R . . C77 C 0.8506(6) 0.31667(19) 0.8878(6) 0.0481(15) Uani 1 1 d . . . H77A H 0.9131 0.3127 0.9645 0.058 Uiso 1 1 calc R . . H77B H 0.7800 0.3004 0.8838 0.058 Uiso 1 1 calc R . . C78 C 0.4623(6) 0.26113(18) 0.4872(5) 0.0438(14) Uani 1 1 d . . . H78A H 0.4958 0.2674 0.4220 0.053 Uiso 1 1 calc R . . H78B H 0.4500 0.2332 0.4863 0.053 Uiso 1 1 calc R . . Cl1 Cl 0.90298(15) 0.30916(6) 0.77549(15) 0.0511(4) Uani 1 1 d . . . Cl2 Cl 0.80656(14) 0.36998(5) 0.86028(14) 0.0501(4) Uani 1 1 d . . . Cl3 Cl 0.56831(14) 0.27366(5) 0.62136(14) 0.0478(4) Uani 1 1 d . . . Cl4 Cl 0.32758(14) 0.28259(5) 0.46065(14) 0.0445(3) Uani 1 1 d . . . Co1 Co 0.95858(7) 0.15381(3) 0.74587(7) 0.03785(18) Uani 1 1 d . . . Co2 Co 0.41576(7) 0.43306(3) 0.38436(7) 0.03638(17) Uani 1 1 d . . . Fe1 Fe 0.92222(9) 0.28936(4) 0.35899(9) 0.0484(2) Uani 1 1 d . . . Fe2 Fe 0.59654(8) 0.11559(4) 0.15206(8) 0.0428(2) Uani 1 1 d . . . Fe3 Fe 0.37705(8) 0.29458(4) 0.00881(8) 0.0447(2) Uani 1 1 d . . . Fe4 Fe 0.05649(8) 0.47127(4) -0.21063(8) 0.0430(2) Uani 1 1 d . . . O1 O 0.6728(4) 0.23064(13) 0.3831(4) 0.0483(11) Uani 1 1 d . . . O2 O 0.8539(4) 0.06025(13) 0.4052(4) 0.0470(10) Uani 1 1 d . . . O3 O 0.1252(4) 0.35619(13) 0.0216(4) 0.0492(11) Uani 1 1 d . . . O4 O 0.3073(4) 0.52659(13) 0.0456(4) 0.0495(11) Uani 1 1 d . . . S1 S 0.95760(13) 0.11240(5) 0.60376(14) 0.0380(3) Uani 1 1 d . . . S2 S 1.13971(14) 0.18127(5) 0.75108(14) 0.0424(3) Uani 1 1 d . . . S3 S 0.41447(12) 0.47458(5) 0.24249(13) 0.0356(3) Uani 1 1 d . . . S4 S 0.59515(14) 0.40510(5) 0.38690(14) 0.0411(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.038(3) 0.039(4) 0.040(3) 0.005(3) 0.008(3) 0.004(3) B4 0.045(4) 0.034(3) 0.047(4) -0.002(3) 0.014(3) 0.008(3) B5 0.042(4) 0.043(4) 0.036(3) -0.004(3) 0.013(3) 0.011(3) B6 0.049(4) 0.034(4) 0.038(3) 0.005(3) 0.020(3) 0.006(3) B7 0.049(4) 0.040(4) 0.055(4) -0.003(3) 0.035(4) -0.005(3) B8 0.038(3) 0.060(5) 0.040(4) -0.003(3) 0.015(3) -0.006(3) B9 0.039(4) 0.050(4) 0.054(4) 0.007(3) 0.014(3) 0.010(3) B10 0.040(4) 0.048(4) 0.048(4) -0.009(3) 0.016(3) 0.005(3) B11 0.052(4) 0.052(4) 0.041(4) 0.009(3) 0.025(3) 0.009(3) B12 0.047(4) 0.045(4) 0.043(4) -0.007(3) 0.020(3) 0.002(3) B13 0.042(4) 0.040(4) 0.045(4) 0.000(3) 0.012(3) -0.001(3) B14 0.042(4) 0.046(4) 0.038(4) 0.007(3) 0.012(3) 0.009(3) B15 0.051(4) 0.037(4) 0.044(4) 0.008(3) 0.025(3) 0.001(3) B16 0.038(3) 0.043(4) 0.038(3) 0.001(3) 0.014(3) -0.007(3) B17 0.041(4) 0.048(4) 0.041(4) 0.006(3) 0.011(3) 0.000(3) B18 0.047(4) 0.043(4) 0.038(4) 0.007(3) 0.013(3) 0.007(3) B19 0.052(4) 0.042(4) 0.038(3) 0.008(3) 0.017(3) 0.011(3) B20 0.048(4) 0.044(4) 0.044(4) 0.009(3) 0.024(3) 0.007(3) B21 0.043(4) 0.050(4) 0.046(4) 0.007(3) 0.020(3) -0.011(3) B22 0.040(4) 0.055(4) 0.049(4) 0.012(3) 0.020(3) 0.010(3) C1 0.036(3) 0.031(3) 0.033(3) 0.000(2) 0.010(2) 0.001(2) C2 0.042(3) 0.031(3) 0.038(3) -0.001(2) 0.018(2) -0.007(2) C3 0.042(3) 0.035(3) 0.049(4) 0.001(2) 0.013(3) 0.004(2) C4 0.044(3) 0.033(3) 0.038(3) -0.003(2) 0.024(2) 0.000(2) C5 0.031(3) 0.036(3) 0.039(3) 0.000(2) 0.015(2) 0.008(2) C6 0.046(3) 0.035(3) 0.041(3) 0.004(2) 0.009(3) -0.004(2) C7 0.035(3) 0.038(3) 0.041(3) -0.005(2) 0.012(2) 0.001(2) C8 0.044(3) 0.042(3) 0.028(3) -0.005(2) 0.014(2) 0.001(2) C9 0.053(4) 0.037(3) 0.037(3) 0.005(2) 0.012(3) -0.001(3) C10 0.050(3) 0.028(3) 0.046(3) 0.001(2) 0.020(3) -0.001(2) C11 0.053(3) 0.028(3) 0.048(3) 0.004(2) 0.025(3) 0.002(2) C12 0.053(4) 0.035(3) 0.046(3) 0.005(2) 0.017(3) 0.002(3) C13 0.054(4) 0.037(3) 0.044(3) 0.006(2) 0.018(3) 0.003(3) C14 0.061(4) 0.042(3) 0.048(4) 0.002(3) 0.025(3) -0.001(3) C15 0.060(4) 0.045(4) 0.044(3) -0.001(3) 0.018(3) 0.004(3) C16 0.048(3) 0.049(4) 0.041(3) 0.008(3) 0.014(3) 0.004(3) C17 0.040(3) 0.047(3) 0.048(3) 0.009(3) 0.017(3) -0.003(3) C18 0.050(3) 0.039(3) 0.047(3) 0.001(3) 0.022(3) -0.007(3) C19 0.040(3) 0.036(3) 0.044(3) -0.001(2) 0.009(3) -0.010(2) C20 0.032(3) 0.049(4) 0.045(3) -0.003(3) 0.009(2) -0.012(2) C21 0.041(3) 0.056(4) 0.037(3) 0.004(3) 0.001(3) -0.012(3) C22 0.054(4) 0.052(4) 0.031(3) 0.003(3) 0.000(3) -0.016(3) C23 0.052(4) 0.041(3) 0.041(3) -0.002(3) 0.007(3) -0.014(3) C24 0.043(3) 0.043(3) 0.035(3) 0.005(2) 0.006(3) -0.004(3) C25 0.053(4) 0.042(3) 0.039(3) -0.001(2) 0.020(3) -0.002(3) C26 0.039(3) 0.049(3) 0.052(4) 0.009(3) 0.012(3) 0.002(3) C27 0.050(4) 0.041(3) 0.043(3) 0.000(3) 0.008(3) -0.011(3) C28 0.050(3) 0.039(3) 0.040(3) 0.005(2) 0.012(3) 0.006(3) C29 0.044(3) 0.038(3) 0.034(3) 0.004(2) 0.010(2) -0.004(2) C30 0.039(3) 0.038(3) 0.041(3) 0.003(2) 0.014(2) -0.002(2) C31 0.039(3) 0.043(3) 0.042(3) -0.001(2) 0.015(3) -0.005(2) C32 0.042(3) 0.047(3) 0.041(3) 0.005(3) 0.011(3) 0.001(3) C33 0.045(3) 0.043(3) 0.040(3) 0.003(2) 0.020(3) 0.004(3) C34 0.048(4) 0.055(4) 0.055(4) 0.020(3) 0.021(3) 0.018(3) C35 0.040(3) 0.045(3) 0.049(3) -0.005(3) 0.017(3) -0.012(3) C36 0.060(4) 0.047(4) 0.044(4) 0.009(3) -0.002(3) 0.005(3) C37 0.049(3) 0.043(3) 0.042(3) 0.014(3) 0.019(3) 0.002(3) C38 0.056(4) 0.057(4) 0.036(3) -0.010(3) 0.015(3) -0.018(3) C39 0.038(3) 0.038(3) 0.038(3) 0.005(2) 0.012(2) -0.001(2) C40 0.043(3) 0.038(3) 0.041(3) 0.009(3) 0.016(3) 0.001(3) C41 0.039(3) 0.040(3) 0.039(3) 0.000(2) 0.014(3) -0.006(2) C42 0.039(3) 0.031(3) 0.039(3) 0.005(2) 0.009(2) 0.006(2) C43 0.036(3) 0.037(3) 0.037(3) 0.001(2) 0.010(2) 0.000(2) C44 0.042(3) 0.040(3) 0.030(3) 0.004(2) 0.003(2) -0.006(2) C45 0.041(3) 0.035(3) 0.038(3) 0.001(2) 0.006(2) -0.003(2) C46 0.030(3) 0.033(3) 0.045(3) -0.005(2) 0.011(2) 0.003(2) C47 0.041(3) 0.039(3) 0.046(3) -0.005(3) 0.014(3) -0.002(2) C48 0.044(3) 0.039(3) 0.045(3) 0.001(2) 0.014(3) -0.004(2) C49 0.048(3) 0.039(3) 0.042(3) -0.005(2) 0.010(3) -0.001(2) C50 0.048(3) 0.040(3) 0.039(3) -0.015(2) 0.005(3) 0.004(3) C51 0.045(3) 0.042(3) 0.050(4) -0.020(3) 0.009(3) 0.005(3) C52 0.045(3) 0.044(3) 0.062(4) 0.003(3) 0.030(3) 0.008(3) C53 0.036(3) 0.067(4) 0.044(3) 0.004(3) 0.009(3) -0.003(3) C54 0.056(4) 0.043(3) 0.044(3) -0.011(3) 0.016(3) -0.010(3) C55 0.040(3) 0.051(4) 0.049(3) -0.006(3) 0.014(3) 0.010(3) C56 0.039(3) 0.047(4) 0.060(4) -0.009(3) 0.017(3) -0.009(3) C57 0.032(3) 0.039(3) 0.036(3) 0.002(2) 0.012(2) -0.001(2) C58 0.035(3) 0.032(3) 0.036(3) -0.004(2) 0.004(2) -0.004(2) C59 0.034(3) 0.034(3) 0.047(3) -0.004(2) 0.002(2) 0.008(2) C60 0.044(3) 0.043(3) 0.046(4) 0.005(3) 0.005(3) 0.012(3) C61 0.044(3) 0.036(3) 0.044(3) 0.005(2) 0.014(3) 0.006(2) C62 0.046(3) 0.046(3) 0.044(3) -0.004(3) 0.014(3) 0.006(3) C63 0.047(4) 0.043(3) 0.047(3) 0.001(3) 0.025(3) 0.008(3) C64 0.049(3) 0.054(4) 0.032(3) -0.004(3) 0.014(3) -0.008(3) C65 0.050(4) 0.050(4) 0.040(3) 0.002(3) 0.011(3) -0.001(3) C66 0.052(4) 0.041(3) 0.037(3) -0.009(3) 0.011(3) -0.008(3) C67 0.042(3) 0.046(3) 0.035(3) 0.004(2) 0.013(2) -0.005(3) C68 0.036(3) 0.042(3) 0.042(3) -0.002(2) 0.014(2) -0.002(2) C69 0.039(3) 0.043(3) 0.041(3) -0.004(2) 0.014(2) -0.003(2) C70 0.042(3) 0.047(3) 0.042(3) -0.003(3) 0.008(3) -0.001(3) C71 0.041(3) 0.048(3) 0.042(3) 0.006(3) 0.016(3) 0.001(3) C72 0.046(3) 0.046(3) 0.050(4) -0.006(3) 0.020(3) -0.010(3) C73 0.042(3) 0.049(4) 0.038(3) -0.005(2) 0.019(3) 0.010(2) C74 0.037(3) 0.043(3) 0.041(3) -0.012(2) 0.010(2) -0.007(2) C75 0.048(4) 0.050(4) 0.053(4) -0.017(3) -0.001(3) 0.008(3) C76 0.044(3) 0.052(4) 0.042(3) 0.010(3) 0.020(3) 0.005(3) C77 0.043(3) 0.060(4) 0.044(3) 0.019(3) 0.017(3) 0.019(3) C78 0.056(4) 0.043(3) 0.040(3) -0.005(2) 0.026(3) 0.019(3) Cl1 0.0535(9) 0.0501(9) 0.0504(9) -0.0198(7) 0.0166(7) 0.0047(7) Cl2 0.0445(8) 0.0547(9) 0.0513(9) -0.0182(7) 0.0147(7) 0.0198(7) Cl3 0.0452(8) 0.0464(8) 0.0502(8) 0.0162(6) 0.0119(6) 0.0196(6) Cl4 0.0426(7) 0.0445(8) 0.0464(8) 0.0150(6) 0.0135(6) 0.0075(6) Co1 0.0360(4) 0.0367(4) 0.0404(4) 0.0016(3) 0.0106(3) 0.0011(3) Co2 0.0354(4) 0.0332(4) 0.0402(4) 0.0028(3) 0.0108(3) -0.0004(3) Fe1 0.0634(6) 0.0408(5) 0.0467(5) 0.0058(4) 0.0251(4) 0.0031(4) Fe2 0.0406(5) 0.0411(5) 0.0440(5) -0.0004(4) 0.0086(4) -0.0018(4) Fe3 0.0423(5) 0.0506(5) 0.0426(5) -0.0061(4) 0.0149(4) 0.0021(4) Fe4 0.0438(5) 0.0395(5) 0.0424(5) -0.0027(4) 0.0082(4) 0.0041(4) O1 0.050(3) 0.039(2) 0.047(2) 0.0090(19) 0.001(2) 0.0066(19) O2 0.045(2) 0.043(2) 0.047(3) -0.0126(19) 0.0035(19) -0.0002(19) O3 0.047(3) 0.039(2) 0.053(3) 0.0041(19) 0.001(2) -0.0068(19) O4 0.046(2) 0.048(3) 0.043(2) 0.0188(19) -0.004(2) -0.012(2) S1 0.0344(7) 0.0356(7) 0.0435(8) 0.0008(6) 0.0109(6) -0.0012(5) S2 0.0437(8) 0.0465(9) 0.0400(8) -0.0130(6) 0.0171(6) -0.0110(6) S3 0.0322(7) 0.0315(7) 0.0417(7) 0.0015(6) 0.0091(6) -0.0043(5) S4 0.0390(8) 0.0418(8) 0.0437(8) 0.0116(6) 0.0144(7) 0.0088(6) _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 B3 C2 1.679(9) . ? B3 B8 1.697(10) . ? B3 C1 1.698(8) . ? B3 B9 1.731(10) . ? B3 B4 1.788(10) . ? B3 H3 1.1000 . ? B4 C1 1.709(8) . ? B4 B5 1.753(10) . ? B4 B10 1.754(11) . ? B4 B9 1.767(10) . ? B4 H4 1.1000 . ? B5 C1 1.716(9) . ? B5 B10 1.773(9) . ? B5 B6 1.780(9) . ? B5 B11 1.817(11) . ? B5 H5 1.1000 . ? B6 C1 1.748(8) . ? B6 C2 1.763(9) . ? B6 B11 1.763(9) . ? B6 B7 1.830(11) . ? B6 H6 1.1000 . ? B7 C2 1.735(8) . ? B7 B12 1.742(10) . ? B7 B11 1.774(11) . ? B7 B8 1.779(11) . ? B7 H7 1.1000 . ? B8 C2 1.682(9) . ? B8 B9 1.727(11) . ? B8 B12 1.759(10) . ? B8 H8 1.1000 . ? B9 B10 1.794(11) . ? B9 B12 1.816(11) . ? B9 H9 1.1000 . ? B10 B12 1.772(11) . ? B10 B11 1.801(11) . ? B10 H10 1.1000 . ? B11 B12 1.789(11) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? B13 C40 1.688(9) . ? B13 B18 1.715(10) . ? B13 C39 1.743(9) . ? B13 B14 1.779(10) . ? B13 B19 1.779(10) . ? B13 H13 1.1000 . ? B14 C39 1.703(9) . ? B14 B19 1.744(10) . ? B14 B15 1.788(11) . ? B14 B20 1.807(10) . ? B14 H14 1.1000 . ? B15 C39 1.714(9) . ? B15 B16 1.779(10) . ? B15 B20 1.795(10) . ? B15 B21 1.832(11) . ? B15 H15 1.1000 . ? B16 C39 1.663(9) . ? B16 C40 1.762(9) . ? B16 B21 1.775(9) . ? B16 B17 1.816(10) . ? B16 H16 1.1000 . ? B17 C40 1.720(9) . ? B17 B22 1.735(11) . ? B17 B21 1.754(10) . ? B17 B18 1.757(11) . ? B17 H17 1.1000 . ? B18 C40 1.652(9) . ? B18 B22 1.769(10) . ? B18 B19 1.825(10) . ? B18 H18 1.1000 . ? B19 B22 1.712(11) . ? B19 B20 1.729(10) . ? B19 H19 1.1000 . ? B20 B22 1.783(10) . ? B20 B21 1.791(11) . ? B20 H20 1.1000 . ? B21 B22 1.772(11) . ? B21 H21 1.1000 . ? B22 H22 1.1000 . ? C1 C2 1.668(8) . ? C1 S1 1.786(5) . ? C2 S2 1.788(6) . ? C3 O1 1.280(6) . ? C3 C9 1.435(8) . ? C3 C5 1.454(8) . ? C4 C5 1.392(8) . ? C4 Co1 1.875(6) . ? C4 H4A 0.9300 . ? C5 C6 1.424(8) . ? C6 C7 1.348(8) . ? C6 H6A 0.9300 . ? C7 C8 1.465(8) . ? C7 S1 1.780(6) . ? C8 O2 1.253(6) . ? C8 C19 1.504(8) . ? C9 C10 1.436(9) . ? C9 C13 1.447(8) . ? C9 Fe1 2.029(6) . ? C10 C11 1.398(8) . ? C10 Fe1 2.045(6) . ? C10 H10A 0.9800 . ? C11 C12 1.423(9) . ? C11 Fe1 2.050(6) . ? C11 H11A 0.9800 . ? C12 C13 1.398(9) . ? C12 Fe1 2.040(6) . ? C12 H12A 0.9800 . ? C13 Fe1 2.048(6) . ? C13 H13A 0.9800 . ? C14 C15 1.384(10) . ? C14 C18 1.464(9) . ? C14 Fe1 2.027(7) . ? C14 H14A 0.9800 . ? C15 C16 1.385(9) . ? C15 Fe1 1.984(6) . ? C15 H15A 0.9800 . ? C16 C17 1.316(9) . ? C16 Fe1 2.052(6) . ? C16 H16A 0.9800 . ? C17 C18 1.276(9) . ? C17 Fe1 2.032(6) . ? C17 H17A 0.9800 . ? C18 Fe1 1.954(6) . ? C18 H18A 0.9800 . ? C19 C20 1.408(9) . ? C19 C23 1.464(8) . ? C19 Fe2 2.016(6) . ? C20 C21 1.409(8) . ? C20 Fe2 2.009(6) . ? C20 H20A 0.9800 . ? C21 C22 1.395(10) . ? C21 Fe2 2.058(6) . ? C21 H21A 0.9800 . ? C22 C23 1.382(9) . ? C22 Fe2 2.025(6) . ? C22 H22A 0.9800 . ? C23 Fe2 2.016(6) . ? C23 H23A 0.9800 . ? C24 C25 1.362(9) . ? C24 C28 1.385(9) . ? C24 Fe2 2.012(6) . ? C24 H24A 0.9800 . ? C25 C26 1.392(9) . ? C25 Fe2 2.025(6) . ? C25 H25A 0.9800 . ? C26 C27 1.451(9) . ? C26 Fe2 2.017(6) . ? C26 H26A 0.9800 . ? C27 C28 1.345(9) . ? C27 Fe2 2.030(6) . ? C27 H27A 0.9800 . ? C28 Fe2 2.032(6) . ? C28 H28A 0.9800 . ? C29 C30 1.395(8) . ? C29 C33 1.464(8) . ? C29 C38 1.524(8) . ? C29 Co1 2.082(6) . ? C30 C31 1.384(8) . ? C30 C34 1.513(8) . ? C30 Co1 2.055(6) . ? C31 C32 1.421(9) . ? C31 C35 1.503(8) . ? C31 Co1 2.035(6) . ? C32 C33 1.360(9) . ? C32 C36 1.515(9) . ? C32 Co1 2.117(6) . ? C33 C37 1.510(8) . ? C33 Co1 2.162(6) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C40 1.678(8) . ? C39 S3 1.804(6) . ? C40 S4 1.787(6) . ? C41 O3 1.254(7) . ? C41 C43 1.463(8) . ? C41 C47 1.483(8) . ? C42 C43 1.358(8) . ? C42 Co2 1.881(6) . ? C42 H42 0.9300 . ? C43 C44 1.434(8) . ? C44 C45 1.354(8) . ? C44 H44 0.9300 . ? C45 C46 1.495(8) . ? C45 S3 1.781(6) . ? C46 O4 1.200(7) . ? C46 C57 1.479(7) . ? C47 C48 1.399(8) . ? C47 C51 1.418(9) . ? C47 Fe3 2.028(6) . ? C48 C49 1.402(9) . ? C48 Fe3 2.017(6) . ? C48 H48 0.9800 . ? C49 C50 1.393(9) . ? C49 Fe3 2.044(7) . ? C49 H49 0.9800 . ? C50 C51 1.391(8) . ? C50 Fe3 2.033(6) . ? C50 H50 0.9800 . ? C51 Fe3 2.047(6) . ? C51 H51 0.9800 . ? C52 C56 1.349(9) . ? C52 C53 1.430(10) . ? C52 Fe3 2.016(7) . ? C52 H52 0.9800 . ? C53 C54 1.407(9) . ? C53 Fe3 2.061(6) . ? C53 H53 0.9800 . ? C54 C55 1.377(9) . ? C54 Fe3 2.000(6) . ? C54 H54 0.9800 . ? C55 C56 1.373(9) . ? C55 Fe3 1.989(6) . ? C55 H55 0.9800 . ? C56 Fe3 2.042(7) . ? C56 H56 0.9800 . ? C57 C58 1.384(8) . ? C57 C61 1.439(8) . ? C57 Fe4 2.020(6) . ? C58 C59 1.428(8) . ? C58 Fe4 2.013(6) . ? C58 H58 0.9800 . ? C59 C60 1.417(9) . ? C59 Fe4 2.059(6) . ? C59 H59 0.9800 . ? C60 C61 1.431(9) . ? C60 Fe4 2.058(6) . ? C60 H60 0.9800 . ? C61 Fe4 2.043(6) . ? C61 H61 0.9800 . ? C62 C63 1.391(9) . ? C62 C66 1.399(9) . ? C62 Fe4 2.054(6) . ? C62 H62 0.9800 . ? C63 C64 1.422(9) . ? C63 Fe4 2.064(6) . ? C63 H63 0.9800 . ? C64 C65 1.405(9) . ? C64 Fe4 2.024(6) . ? C64 H64 0.9800 . ? C65 C66 1.444(9) . ? C65 Fe4 2.017(6) . ? C65 H65 0.9800 . ? C66 Fe4 2.044(6) . ? C66 H66 0.9800 . ? C67 C68 1.426(8) . ? C67 C71 1.468(9) . ? C67 C72 1.504(8) . ? C67 Co2 2.076(6) . ? C68 C69 1.414(8) . ? C68 C73 1.502(8) . ? C68 Co2 2.048(6) . ? C69 C70 1.417(9) . ? C69 C74 1.486(8) . ? C69 Co2 2.161(6) . ? C70 C71 1.390(9) . ? C70 C75 1.486(9) . ? C70 Co2 2.170(6) . ? C71 C76 1.486(8) . ? C71 Co2 2.071(6) . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? C77 Cl1 1.611(6) . ? C77 Cl2 1.904(6) . ? C77 H77A 0.9700 . ? C77 H77B 0.9700 . ? C78 Cl4 1.650(6) . ? C78 Cl3 1.719(6) . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? Co1 S1 2.1790(17) . ? Co1 S2 2.2578(17) . ? Co2 S3 2.1788(16) . ? Co2 S4 2.2548(17) . ? 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 C2 B3 B8 59.8(4) . . ? C2 B3 C1 59.2(4) . . ? B8 B3 C1 107.2(5) . . ? C2 B3 B9 107.5(5) . . ? B8 B3 B9 60.5(4) . . ? C1 B3 B9 106.9(5) . . ? C2 B3 B4 106.3(5) . . ? B8 B3 B4 108.2(5) . . ? C1 B3 B4 58.6(4) . . ? B9 B3 B4 60.3(4) . . ? C2 B3 H3 122.6 . . ? B8 B3 H3 121.4 . . ? C1 B3 H3 122.9 . . ? B9 B3 H3 121.6 . . ? B4 B3 H3 122.3 . . ? C1 B4 B5 59.4(4) . . ? C1 B4 B10 105.5(5) . . ? B5 B4 B10 60.7(4) . . ? C1 B4 B9 104.9(5) . . ? B5 B4 B9 110.1(5) . . ? B10 B4 B9 61.3(4) . . ? C1 B4 B3 58.1(4) . . ? B5 B4 B3 107.5(5) . . ? B10 B4 B3 106.5(5) . . ? B9 B4 B3 58.3(4) . . ? C1 B4 H4 124.4 . . ? B5 B4 H4 120.4 . . ? B10 B4 H4 122.0 . . ? B9 B4 H4 121.7 . . ? B3 B4 H4 123.3 . . ? C1 B5 B4 59.0(4) . . ? C1 B5 B10 104.4(5) . . ? B4 B5 B10 59.7(4) . . ? C1 B5 B6 60.0(3) . . ? B4 B5 B6 109.2(5) . . ? B10 B5 B6 107.3(5) . . ? C1 B5 B11 104.7(5) . . ? B4 B5 B11 108.3(5) . . ? B10 B5 B11 60.2(4) . . ? B6 B5 B11 58.7(4) . . ? C1 B5 H5 124.3 . . ? B4 B5 H5 120.9 . . ? B10 B5 H5 122.9 . . ? B6 B5 H5 121.3 . . ? B11 B5 H5 122.7 . . ? C1 B6 C2 56.7(3) . . ? C1 B6 B11 105.7(5) . . ? C2 B6 B11 104.0(5) . . ? C1 B6 B5 58.2(4) . . ? C2 B6 B5 103.7(5) . . ? B11 B6 B5 61.7(4) . . ? C1 B6 B7 103.5(5) . . ? C2 B6 B7 57.7(4) . . ? B11 B6 B7 59.1(4) . . ? B5 B6 B7 107.5(5) . . ? C1 B6 H6 124.7 . . ? C2 B6 H6 125.5 . . ? B11 B6 H6 122.3 . . ? B5 B6 H6 122.0 . . ? B7 B6 H6 123.2 . . ? C2 B7 B12 104.6(5) . . ? C2 B7 B11 104.7(5) . . ? B12 B7 B11 61.2(4) . . ? C2 B7 B8 57.2(4) . . ? B12 B7 B8 59.9(4) . . ? B11 B7 B8 107.7(5) . . ? C2 B7 B6 59.2(4) . . ? B12 B7 B6 107.4(5) . . ? B11 B7 B6 58.6(4) . . ? B8 B7 B6 106.1(5) . . ? C2 B7 H7 124.8 . . ? B12 B7 H7 121.9 . . ? B11 B7 H7 122.2 . . ? B8 B7 H7 122.6 . . ? B6 B7 H7 122.5 . . ? C2 B8 B3 59.6(4) . . ? C2 B8 B9 107.6(5) . . ? B3 B8 B9 60.7(4) . . ? C2 B8 B12 106.1(5) . . ? B3 B8 B12 110.5(6) . . ? B9 B8 B12 62.8(4) . . ? C2 B8 B7 60.1(4) . . ? B3 B8 B7 110.1(5) . . ? B9 B8 B7 110.7(5) . . ? B12 B8 B7 59.0(4) . . ? C2 B8 H8 123.5 . . ? B3 B8 H8 120.2 . . ? B9 B8 H8 120.0 . . ? B12 B8 H8 121.3 . . ? B7 B8 H8 120.6 . . ? B8 B9 B3 58.8(4) . . ? B8 B9 B4 107.8(5) . . ? B3 B9 B4 61.4(4) . . ? B8 B9 B10 106.2(5) . . ? B3 B9 B10 107.2(5) . . ? B4 B9 B10 59.0(4) . . ? B8 B9 B12 59.5(4) . . ? B3 B9 B12 106.3(5) . . ? B4 B9 B12 106.5(5) . . ? B10 B9 B12 58.8(4) . . ? B8 B9 H9 122.6 . . ? B3 B9 H9 122.0 . . ? B4 B9 H9 121.6 . . ? B10 B9 H9 123.0 . . ? B12 B9 H9 123.0 . . ? B4 B10 B12 109.0(5) . . ? B4 B10 B5 59.6(4) . . ? B12 B10 B5 109.0(5) . . ? B4 B10 B9 59.7(4) . . ? B12 B10 B9 61.2(4) . . ? B5 B10 B9 108.0(5) . . ? B4 B10 B11 109.0(5) . . ? B12 B10 B11 60.1(4) . . ? B5 B10 B11 61.1(4) . . ? B9 B10 B11 109.2(5) . . ? B4 B10 H10 121.6 . . ? B12 B10 H10 120.8 . . ? B5 B10 H10 121.5 . . ? B9 B10 H10 121.3 . . ? B11 B10 H10 120.8 . . ? B6 B11 B7 62.3(4) . . ? B6 B11 B12 108.3(5) . . ? B7 B11 B12 58.5(4) . . ? B6 B11 B10 106.8(5) . . ? B7 B11 B10 106.1(5) . . ? B12 B11 B10 59.1(4) . . ? B6 B11 B5 59.6(4) . . ? B7 B11 B5 108.3(5) . . ? B12 B11 B5 106.3(5) . . ? B10 B11 B5 58.7(4) . . ? B6 B11 H11 120.9 . . ? B7 B11 H11 121.6 . . ? B12 B11 H11 122.7 . . ? B10 B11 H11 123.4 . . ? B5 B11 H11 122.5 . . ? B7 B12 B8 61.1(4) . . ? B7 B12 B10 108.8(5) . . ? B8 B12 B10 105.8(5) . . ? B7 B12 B11 60.3(4) . . ? B8 B12 B11 107.9(5) . . ? B10 B12 B11 60.8(4) . . ? B7 B12 B9 108.3(5) . . ? B8 B12 B9 57.8(4) . . ? B10 B12 B9 60.0(4) . . ? B11 B12 B9 108.8(5) . . ? B7 B12 H12 120.7 . . ? B8 B12 H12 123.1 . . ? B10 B12 H12 122.0 . . ? B11 B12 H12 121.0 . . ? B9 B12 H12 122.1 . . ? C40 B13 B18 58.1(4) . . ? C40 B13 C39 58.5(4) . . ? B18 B13 C39 105.2(5) . . ? C40 B13 B14 106.4(5) . . ? B18 B13 B14 110.4(5) . . ? C39 B13 B14 57.8(4) . . ? C40 B13 B19 105.8(5) . . ? B18 B13 B19 62.9(4) . . ? C39 B13 B19 102.4(5) . . ? B14 B13 B19 58.7(4) . . ? C40 B13 H13 123.5 . . ? B18 B13 H13 120.4 . . ? C39 B13 H13 125.6 . . ? B14 B13 H13 121.6 . . ? B19 B13 H13 123.3 . . ? C39 B14 B19 105.6(5) . . ? C39 B14 B13 60.0(4) . . ? B19 B14 B13 60.7(4) . . ? C39 B14 B15 58.7(4) . . ? B19 B14 B15 107.4(5) . . ? B13 B14 B15 109.3(5) . . ? C39 B14 B20 104.2(5) . . ? B19 B14 B20 58.2(4) . . ? B13 B14 B20 107.3(5) . . ? B15 B14 B20 59.9(4) . . ? C39 B14 H14 124.1 . . ? B19 B14 H14 122.7 . . ? B13 B14 H14 120.5 . . ? B15 B14 H14 121.3 . . ? B20 B14 H14 123.6 . . ? C39 B15 B16 56.8(3) . . ? C39 B15 B14 58.1(4) . . ? B16 B15 B14 105.6(5) . . ? C39 B15 B20 104.2(5) . . ? B16 B15 B20 106.6(5) . . ? B14 B15 B20 60.6(4) . . ? C39 B15 B21 101.8(5) . . ? B16 B15 B21 58.8(4) . . ? B14 B15 B21 106.2(5) . . ? B20 B15 B21 59.2(4) . . ? C39 B15 H15 126.0 . . ? B16 B15 H15 123.2 . . ? B14 B15 H15 122.2 . . ? B20 B15 H15 122.2 . . ? B21 B15 H15 124.1 . . ? C39 B16 C40 58.6(4) . . ? C39 B16 B21 106.4(5) . . ? C40 B16 B21 103.9(5) . . ? C39 B16 B15 59.6(4) . . ? C40 B16 B15 107.0(5) . . ? B21 B16 B15 62.1(4) . . ? C39 B16 B17 104.7(5) . . ? C40 B16 B17 57.4(4) . . ? B21 B16 B17 58.5(4) . . ? B15 B16 B17 108.7(5) . . ? C39 B16 H16 123.4 . . ? C40 B16 H16 124.3 . . ? B21 B16 H16 122.8 . . ? B15 B16 H16 120.2 . . ? B17 B16 H16 123.3 . . ? C40 B17 B22 104.2(5) . . ? C40 B17 B21 106.6(5) . . ? B22 B17 B21 61.0(4) . . ? C40 B17 B18 56.7(4) . . ? B22 B17 B18 60.9(4) . . ? B21 B17 B18 110.0(5) . . ? C40 B17 B16 59.7(4) . . ? B22 B17 B16 107.1(5) . . ? B21 B17 B16 59.6(4) . . ? B18 B17 B16 106.8(5) . . ? C40 B17 H17 124.7 . . ? B22 B17 H17 122.4 . . ? B21 B17 H17 120.6 . . ? B18 B17 H17 121.7 . . ? B16 B17 H17 122.3 . . ? C40 B18 B13 60.1(4) . . ? C40 B18 B17 60.5(4) . . ? B13 B18 B17 109.4(5) . . ? C40 B18 B22 105.6(5) . . ? B13 B18 B22 106.8(5) . . ? B17 B18 B22 58.9(4) . . ? C40 B18 B19 105.2(5) . . ? B13 B18 B19 60.2(4) . . ? B17 B18 B19 104.7(5) . . ? B22 B18 B19 56.9(4) . . ? C40 B18 H18 122.7 . . ? B13 B18 H18 120.6 . . ? B17 B18 H18 121.8 . . ? B22 B18 H18 123.9 . . ? B19 B18 H18 124.4 . . ? B22 B19 B20 62.4(4) . . ? B22 B19 B14 111.0(6) . . ? B20 B19 B14 62.7(4) . . ? B22 B19 B13 106.4(5) . . ? B20 B19 B13 110.8(5) . . ? B14 B19 B13 60.6(4) . . ? B22 B19 B18 59.9(4) . . ? B20 B19 B18 110.3(5) . . ? B14 B19 B18 107.0(5) . . ? B13 B19 B18 56.8(4) . . ? B22 B19 H19 120.9 . . ? B20 B19 H19 118.2 . . ? B14 B19 H19 120.2 . . ? B13 B19 H19 122.9 . . ? B18 B19 H19 123.1 . . ? B19 B20 B22 58.3(4) . . ? B19 B20 B21 106.7(5) . . ? B22 B20 B21 59.4(4) . . ? B19 B20 B15 107.7(5) . . ? B22 B20 B15 108.1(5) . . ? B21 B20 B15 61.4(4) . . ? B19 B20 B14 59.1(4) . . ? B22 B20 B14 105.0(5) . . ? B21 B20 B14 107.1(5) . . ? B15 B20 B14 59.5(4) . . ? B19 B20 H20 122.8 . . ? B22 B20 H20 123.2 . . ? B21 B20 H20 121.7 . . ? B15 B20 H20 120.8 . . ? B14 B20 H20 123.3 . . ? B17 B21 B22 58.9(4) . . ? B17 B21 B16 62.0(4) . . ? B22 B21 B16 107.3(5) . . ? B17 B21 B20 108.2(5) . . ? B22 B21 B20 60.0(4) . . ? B16 B21 B20 106.9(5) . . ? B17 B21 B15 109.1(5) . . ? B22 B21 B15 106.9(5) . . ? B16 B21 B15 59.1(4) . . ? B20 B21 B15 59.4(4) . . ? B17 B21 H21 120.6 . . ? B22 B21 H21 122.7 . . ? B16 B21 H21 121.9 . . ? B20 B21 H21 122.1 . . ? B15 B21 H21 122.1 . . ? B19 B22 B17 110.8(5) . . ? B19 B22 B18 63.2(4) . . ? B17 B22 B18 60.2(4) . . ? B19 B22 B21 108.3(5) . . ? B17 B22 B21 60.0(4) . . ? B18 B22 B21 108.7(5) . . ? B19 B22 B20 59.3(4) . . ? B17 B22 B20 109.5(5) . . ? B18 B22 B20 110.5(5) . . ? B21 B22 B20 60.5(4) . . ? B19 B22 H22 120.3 . . ? B17 B22 H22 120.7 . . ? B18 B22 H22 119.9 . . ? B21 B22 H22 122.0 . . ? B20 B22 H22 121.0 . . ? C2 C1 B3 59.8(4) . . ? C2 C1 B4 110.5(4) . . ? B3 C1 B4 63.3(4) . . ? C2 C1 B5 110.8(4) . . ? B3 C1 B5 113.4(4) . . ? B4 C1 B5 61.6(4) . . ? C2 C1 B6 62.1(4) . . ? B3 C1 B6 113.0(5) . . ? B4 C1 B6 112.8(5) . . ? B5 C1 B6 61.8(4) . . ? C2 C1 S1 114.6(3) . . ? B3 C1 S1 113.9(4) . . ? B4 C1 S1 122.7(4) . . ? B5 C1 S1 125.9(4) . . ? B6 C1 S1 118.6(4) . . ? C1 C2 B3 61.0(4) . . ? C1 C2 B8 109.3(5) . . ? B3 C2 B8 60.6(4) . . ? C1 C2 B7 111.4(4) . . ? B3 C2 B7 113.1(5) . . ? B8 C2 B7 62.7(4) . . ? C1 C2 B6 61.2(4) . . ? B3 C2 B6 113.2(5) . . ? B8 C2 B6 113.6(5) . . ? B7 C2 B6 63.1(4) . . ? C1 C2 S2 118.8(4) . . ? B3 C2 S2 117.8(4) . . ? B8 C2 S2 121.6(4) . . ? B7 C2 S2 120.5(4) . . ? B6 C2 S2 117.5(4) . . ? O1 C3 C9 119.1(5) . . ? O1 C3 C5 116.4(5) . . ? C9 C3 C5 124.3(6) . . ? C5 C4 Co1 130.9(4) . . ? C5 C4 H4A 114.6 . . ? Co1 C4 H4A 114.6 . . ? C4 C5 C6 122.8(5) . . ? C4 C5 C3 120.6(5) . . ? C6 C5 C3 116.3(5) . . ? C7 C6 C5 130.9(6) . . ? C7 C6 H6A 114.5 . . ? C5 C6 H6A 114.5 . . ? C6 C7 C8 125.6(6) . . ? C6 C7 S1 121.1(5) . . ? C8 C7 S1 113.2(4) . . ? O2 C8 C7 120.1(5) . . ? O2 C8 C19 118.8(5) . . ? C7 C8 C19 120.7(5) . . ? C3 C9 C10 125.1(5) . . ? C3 C9 C13 128.2(6) . . ? C10 C9 C13 106.3(5) . . ? C3 C9 Fe1 118.9(4) . . ? C10 C9 Fe1 70.0(3) . . ? C13 C9 Fe1 69.9(3) . . ? C11 C10 C9 108.5(5) . . ? C11 C10 Fe1 70.2(4) . . ? C9 C10 Fe1 68.8(3) . . ? C11 C10 H10A 125.8 . . ? C9 C10 H10A 125.8 . . ? Fe1 C10 H10A 125.8 . . ? C10 C11 C12 108.6(6) . . ? C10 C11 Fe1 69.8(4) . . ? C12 C11 Fe1 69.3(4) . . ? C10 C11 H11A 125.7 . . ? C12 C11 H11A 125.7 . . ? Fe1 C11 H11A 125.7 . . ? C13 C12 C11 108.2(5) . . ? C13 C12 Fe1 70.3(4) . . ? C11 C12 Fe1 70.0(4) . . ? C13 C12 H12A 125.9 . . ? C11 C12 H12A 125.9 . . ? Fe1 C12 H12A 125.9 . . ? C12 C13 C9 108.4(6) . . ? C12 C13 Fe1 69.7(4) . . ? C9 C13 Fe1 68.5(4) . . ? C12 C13 H13A 125.8 . . ? C9 C13 H13A 125.8 . . ? Fe1 C13 H13A 125.8 . . ? C15 C14 C18 100.1(6) . . ? C15 C14 Fe1 68.1(4) . . ? C18 C14 Fe1 65.8(4) . . ? C15 C14 H14A 129.9 . . ? C18 C14 H14A 129.9 . . ? Fe1 C14 H14A 129.9 . . ? C14 C15 C16 110.8(6) . . ? C14 C15 Fe1 71.5(4) . . ? C16 C15 Fe1 72.6(4) . . ? C14 C15 H15A 124.6 . . ? C16 C15 H15A 124.6 . . ? Fe1 C15 H15A 124.6 . . ? C17 C16 C15 106.8(6) . . ? C17 C16 Fe1 70.4(4) . . ? C15 C16 Fe1 67.3(4) . . ? C17 C16 H16A 126.6 . . ? C15 C16 H16A 126.6 . . ? Fe1 C16 H16A 126.6 . . ? C18 C17 C16 111.2(7) . . ? C18 C17 Fe1 68.0(4) . . ? C16 C17 Fe1 72.0(4) . . ? C18 C17 H17A 124.3 . . ? C16 C17 H17A 124.3 . . ? Fe1 C17 H17A 124.3 . . ? C17 C18 C14 110.9(6) . . ? C17 C18 Fe1 74.7(4) . . ? C14 C18 Fe1 71.1(4) . . ? C17 C18 H18A 124.5 . . ? C14 C18 H18A 124.5 . . ? Fe1 C18 H18A 124.5 . . ? C20 C19 C23 106.1(5) . . ? C20 C19 C8 131.3(5) . . ? C23 C19 C8 122.5(6) . . ? C20 C19 Fe2 69.3(4) . . ? C23 C19 Fe2 68.7(4) . . ? C8 C19 Fe2 125.7(4) . . ? C19 C20 C21 108.5(6) . . ? C19 C20 Fe2 69.8(4) . . ? C21 C20 Fe2 71.6(4) . . ? C19 C20 H20A 125.7 . . ? C21 C20 H20A 125.7 . . ? Fe2 C20 H20A 125.7 . . ? C22 C21 C20 108.4(6) . . ? C22 C21 Fe2 68.8(4) . . ? C20 C21 Fe2 67.9(3) . . ? C22 C21 H21A 125.7 . . ? C20 C21 H21A 125.7 . . ? Fe2 C21 H21A 125.7 . . ? C23 C22 C21 109.2(6) . . ? C23 C22 Fe2 69.7(4) . . ? C21 C22 Fe2 71.3(4) . . ? C23 C22 H22A 125.4 . . ? C21 C22 H22A 125.4 . . ? Fe2 C22 H22A 125.4 . . ? C22 C23 C19 107.6(6) . . ? C22 C23 Fe2 70.4(4) . . ? C19 C23 Fe2 68.7(3) . . ? C22 C23 H23A 126.2 . . ? C19 C23 H23A 126.2 . . ? Fe2 C23 H23A 126.2 . . ? C25 C24 C28 112.7(6) . . ? C25 C24 Fe2 70.8(4) . . ? C28 C24 Fe2 70.8(4) . . ? C25 C24 H24A 123.6 . . ? C28 C24 H24A 123.6 . . ? Fe2 C24 H24A 123.6 . . ? C24 C25 C26 104.9(6) . . ? C24 C25 Fe2 69.8(4) . . ? C26 C25 Fe2 69.6(4) . . ? C24 C25 H25A 127.5 . . ? C26 C25 H25A 127.5 . . ? Fe2 C25 H25A 127.5 . . ? C25 C26 C27 108.1(6) . . ? C25 C26 Fe2 70.2(4) . . ? C27 C26 Fe2 69.5(4) . . ? C25 C26 H26A 126.0 . . ? C27 C26 H26A 126.0 . . ? Fe2 C26 H26A 126.0 . . ? C28 C27 C26 107.4(6) . . ? C28 C27 Fe2 70.7(4) . . ? C26 C27 Fe2 68.5(4) . . ? C28 C27 H27A 126.3 . . ? C26 C27 H27A 126.3 . . ? Fe2 C27 H27A 126.3 . . ? C27 C28 C24 106.9(6) . . ? C27 C28 Fe2 70.6(4) . . ? C24 C28 Fe2 69.2(4) . . ? C27 C28 H28A 126.6 . . ? C24 C28 H28A 126.6 . . ? Fe2 C28 H28A 126.6 . . ? C30 C29 C33 106.2(5) . . ? C30 C29 C38 129.8(6) . . ? C33 C29 C38 123.8(6) . . ? C30 C29 Co1 69.2(3) . . ? C33 C29 Co1 72.8(3) . . ? C38 C29 Co1 126.5(4) . . ? C31 C30 C29 109.5(5) . . ? C31 C30 C34 130.1(6) . . ? C29 C30 C34 120.3(6) . . ? C31 C30 Co1 69.4(3) . . ? C29 C30 Co1 71.3(3) . . ? C34 C30 Co1 127.4(4) . . ? C30 C31 C32 107.3(5) . . ? C30 C31 C35 124.5(6) . . ? C32 C31 C35 127.8(6) . . ? C30 C31 Co1 71.0(3) . . ? C32 C31 Co1 73.1(4) . . ? C35 C31 Co1 126.7(4) . . ? C33 C32 C31 109.4(5) . . ? C33 C32 C36 126.7(6) . . ? C31 C32 C36 123.6(6) . . ? C33 C32 Co1 73.3(4) . . ? C31 C32 Co1 66.9(3) . . ? C36 C32 Co1 130.2(5) . . ? C32 C33 C29 107.4(5) . . ? C32 C33 C37 126.0(6) . . ? C29 C33 C37 126.7(6) . . ? C32 C33 Co1 69.7(4) . . ? C29 C33 Co1 66.9(3) . . ? C37 C33 Co1 129.5(4) . . ? C30 C34 H34A 109.5 . . ? C30 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C30 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C35 H35A 109.5 . . ? C31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C36 H36A 109.5 . . ? C32 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C32 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C29 C38 H38A 109.5 . . ? C29 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C29 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? B16 C39 C40 63.6(4) . . ? B16 C39 B14 115.2(5) . . ? C40 C39 B14 110.4(5) . . ? B16 C39 B15 63.6(4) . . ? C40 C39 B15 114.1(5) . . ? B14 C39 B15 63.1(4) . . ? B16 C39 B13 113.8(5) . . ? C40 C39 B13 59.1(4) . . ? B14 C39 B13 62.2(4) . . ? B15 C39 B13 114.6(5) . . ? B16 C39 S3 112.2(4) . . ? C40 C39 S3 114.3(4) . . ? B14 C39 S3 125.2(4) . . ? B15 C39 S3 120.2(4) . . ? B13 C39 S3 119.4(4) . . ? B18 C40 C39 111.1(4) . . ? B18 C40 B13 61.8(4) . . ? C39 C40 B13 62.4(4) . . ? B18 C40 B17 62.8(4) . . ? C39 C40 B17 108.4(4) . . ? B13 C40 B17 112.5(5) . . ? B18 C40 B16 114.3(5) . . ? C39 C40 B16 57.8(4) . . ? B13 C40 B16 111.6(5) . . ? B17 C40 B16 62.9(4) . . ? B18 C40 S4 122.7(4) . . ? C39 C40 S4 118.5(4) . . ? B13 C40 S4 120.1(4) . . ? B17 C40 S4 120.8(4) . . ? B16 C40 S4 115.4(4) . . ? O3 C41 C43 120.2(5) . . ? O3 C41 C47 118.9(5) . . ? C43 C41 C47 120.9(5) . . ? C43 C42 Co2 131.8(4) . . ? C43 C42 H42 114.1 . . ? Co2 C42 H42 114.1 . . ? C42 C43 C44 121.8(5) . . ? C42 C43 C41 121.4(5) . . ? C44 C43 C41 116.0(5) . . ? C45 C44 C43 131.7(5) . . ? C45 C44 H44 114.1 . . ? C43 C44 H44 114.1 . . ? C44 C45 C46 127.0(5) . . ? C44 C45 S3 120.2(5) . . ? C46 C45 S3 112.8(4) . . ? O4 C46 C57 121.5(5) . . ? O4 C46 C45 119.2(5) . . ? C57 C46 C45 119.2(5) . . ? C48 C47 C51 105.2(5) . . ? C48 C47 C41 126.0(6) . . ? C51 C47 C41 128.6(5) . . ? C48 C47 Fe3 69.4(3) . . ? C51 C47 Fe3 70.4(4) . . ? C41 C47 Fe3 121.6(4) . . ? C47 C48 C49 109.9(5) . . ? C47 C48 Fe3 70.2(4) . . ? C49 C48 Fe3 70.9(4) . . ? C47 C48 H48 125.1 . . ? C49 C48 H48 125.1 . . ? Fe3 C48 H48 125.1 . . ? C50 C49 C48 107.4(5) . . ? C50 C49 Fe3 69.6(4) . . ? C48 C49 Fe3 68.8(4) . . ? C50 C49 H49 126.3 . . ? C48 C49 H49 126.3 . . ? Fe3 C49 H49 126.3 . . ? C51 C50 C49 107.8(6) . . ? C51 C50 Fe3 70.6(4) . . ? C49 C50 Fe3 70.5(4) . . ? C51 C50 H50 126.1 . . ? C49 C50 H50 126.1 . . ? Fe3 C50 H50 126.1 . . ? C50 C51 C47 109.6(6) . . ? C50 C51 Fe3 69.5(4) . . ? C47 C51 Fe3 68.9(4) . . ? C50 C51 H51 125.2 . . ? C47 C51 H51 125.2 . . ? Fe3 C51 H51 125.2 . . ? C56 C52 C53 108.5(6) . . ? C56 C52 Fe3 71.6(4) . . ? C53 C52 Fe3 71.2(4) . . ? C56 C52 H52 125.7 . . ? C53 C52 H52 125.7 . . ? Fe3 C52 H52 125.7 . . ? C54 C53 C52 104.8(5) . . ? C54 C53 Fe3 67.4(4) . . ? C52 C53 Fe3 67.8(4) . . ? C54 C53 H53 127.6 . . ? C52 C53 H53 127.6 . . ? Fe3 C53 H53 127.6 . . ? C55 C54 C53 109.1(6) . . ? C55 C54 Fe3 69.4(4) . . ? C53 C54 Fe3 72.1(4) . . ? C55 C54 H54 125.5 . . ? C53 C54 H54 125.5 . . ? Fe3 C54 H54 125.5 . . ? C56 C55 C54 107.7(6) . . ? C56 C55 Fe3 72.2(4) . . ? C54 C55 Fe3 70.2(4) . . ? C56 C55 H55 126.1 . . ? C54 C55 H55 126.1 . . ? Fe3 C55 H55 126.1 . . ? C52 C56 C55 109.6(6) . . ? C52 C56 Fe3 69.5(4) . . ? C55 C56 Fe3 68.0(4) . . ? C52 C56 H56 125.1 . . ? C55 C56 H56 125.1 . . ? Fe3 C56 H56 125.1 . . ? C58 C57 C61 109.6(5) . . ? C58 C57 C46 130.7(5) . . ? C61 C57 C46 119.7(5) . . ? C58 C57 Fe4 69.7(3) . . ? C61 C57 Fe4 70.1(3) . . ? C46 C57 Fe4 128.2(4) . . ? C57 C58 C59 108.1(5) . . ? C57 C58 Fe4 70.2(3) . . ? C59 C58 Fe4 71.2(3) . . ? C57 C58 H58 125.9 . . ? C59 C58 H58 125.9 . . ? Fe4 C58 H58 125.9 . . ? C60 C59 C58 107.8(5) . . ? C60 C59 Fe4 69.8(4) . . ? C58 C59 Fe4 67.8(3) . . ? C60 C59 H59 126.1 . . ? C58 C59 H59 126.1 . . ? Fe4 C59 H59 126.1 . . ? C59 C60 C61 108.4(5) . . ? C59 C60 Fe4 69.9(3) . . ? C61 C60 Fe4 69.0(3) . . ? C59 C60 H60 125.8 . . ? C61 C60 H60 125.8 . . ? Fe4 C60 H60 125.8 . . ? C60 C61 C57 106.0(5) . . ? C60 C61 Fe4 70.1(4) . . ? C57 C61 Fe4 68.4(3) . . ? C60 C61 H61 127.0 . . ? C57 C61 H61 127.0 . . ? Fe4 C61 H61 127.0 . . ? C63 C62 C66 109.4(6) . . ? C63 C62 Fe4 70.6(4) . . ? C66 C62 Fe4 69.6(4) . . ? C63 C62 H62 125.3 . . ? C66 C62 H62 125.3 . . ? Fe4 C62 H62 125.3 . . ? C62 C63 C64 107.8(6) . . ? C62 C63 Fe4 69.9(4) . . ? C64 C63 Fe4 68.2(3) . . ? C62 C63 H63 126.1 . . ? C64 C63 H63 126.1 . . ? Fe4 C63 H63 126.1 . . ? C65 C64 C63 108.3(6) . . ? C65 C64 Fe4 69.4(4) . . ? C63 C64 Fe4 71.1(4) . . ? C65 C64 H64 125.8 . . ? C63 C64 H64 125.8 . . ? Fe4 C64 H64 125.8 . . ? C64 C65 C66 107.1(6) . . ? C64 C65 Fe4 70.0(4) . . ? C66 C65 Fe4 70.2(4) . . ? C64 C65 H65 126.4 . . ? C66 C65 H65 126.4 . . ? Fe4 C65 H65 126.4 . . ? C62 C66 C65 107.3(6) . . ? C62 C66 Fe4 70.5(4) . . ? C65 C66 Fe4 68.2(4) . . ? C62 C66 H66 126.4 . . ? C65 C66 H66 126.4 . . ? Fe4 C66 H66 126.4 . . ? C68 C67 C71 105.8(5) . . ? C68 C67 C72 128.5(6) . . ? C71 C67 C72 125.7(5) . . ? C68 C67 Co2 68.7(3) . . ? C71 C67 Co2 69.1(3) . . ? C72 C67 Co2 127.6(4) . . ? C69 C68 C67 107.8(5) . . ? C69 C68 C73 127.0(6) . . ? C67 C68 C73 124.2(5) . . ? C69 C68 Co2 74.8(3) . . ? C67 C68 Co2 70.8(3) . . ? C73 C68 Co2 128.8(4) . . ? C68 C69 C70 109.5(5) . . ? C68 C69 C74 125.9(6) . . ? C70 C69 C74 124.6(5) . . ? C68 C69 Co2 66.1(3) . . ? C70 C69 Co2 71.3(4) . . ? C74 C69 Co2 128.9(4) . . ? C71 C70 C69 107.5(5) . . ? C71 C70 C75 125.1(6) . . ? C69 C70 C75 127.3(6) . . ? C71 C70 Co2 67.0(4) . . ? C69 C70 Co2 70.5(3) . . ? C75 C70 Co2 129.5(5) . . ? C70 C71 C67 109.0(5) . . ? C70 C71 C76 126.8(6) . . ? C67 C71 C76 124.0(6) . . ? C70 C71 Co2 74.8(4) . . ? C67 C71 Co2 69.5(3) . . ? C76 C71 Co2 126.1(4) . . ? C67 C72 H72A 109.5 . . ? C67 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C67 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C68 C73 H73A 109.5 . . ? C68 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C68 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C69 C74 H74A 109.5 . . ? C69 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C69 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C70 C75 H75A 109.5 . . ? C70 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C70 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C71 C76 H76A 109.5 . . ? C71 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C71 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? Cl1 C77 Cl2 99.3(3) . . ? Cl1 C77 H77A 111.9 . . ? Cl2 C77 H77A 111.9 . . ? Cl1 C77 H77B 111.9 . . ? Cl2 C77 H77B 111.9 . . ? H77A C77 H77B 109.6 . . ? Cl4 C78 Cl3 114.9(3) . . ? Cl4 C78 H78A 108.5 . . ? Cl3 C78 H78A 108.5 . . ? Cl4 C78 H78B 108.5 . . ? Cl3 C78 H78B 108.5 . . ? H78A C78 H78B 107.5 . . ? C4 Co1 C31 104.3(2) . . ? C4 Co1 C30 89.8(2) . . ? C31 Co1 C30 39.6(2) . . ? C4 Co1 C29 112.1(2) . . ? C31 Co1 C29 66.9(2) . . ? C30 Co1 C29 39.4(2) . . ? C4 Co1 C32 143.7(2) . . ? C31 Co1 C32 40.0(2) . . ? C30 Co1 C32 65.6(2) . . ? C29 Co1 C32 65.6(2) . . ? C4 Co1 C33 152.2(2) . . ? C31 Co1 C33 65.4(2) . . ? C30 Co1 C33 65.6(2) . . ? C29 Co1 C33 40.3(2) . . ? C32 Co1 C33 37.1(2) . . ? C4 Co1 S1 95.69(17) . . ? C31 Co1 S1 157.08(17) . . ? C30 Co1 S1 131.19(16) . . ? C29 Co1 S1 95.31(16) . . ? C32 Co1 S1 120.53(18) . . ? C33 Co1 S1 91.70(16) . . ? C4 Co1 S2 84.60(17) . . ? C31 Co1 S2 97.77(16) . . ? C30 Co1 S2 133.60(16) . . ? C29 Co1 S2 159.17(16) . . ? C32 Co1 S2 93.53(17) . . ? C33 Co1 S2 121.44(16) . . ? S1 Co1 S2 95.21(6) . . ? C42 Co2 C68 112.4(2) . . ? C42 Co2 C71 106.7(3) . . ? C68 Co2 C71 68.1(2) . . ? C42 Co2 C67 89.7(2) . . ? C68 Co2 C67 40.4(2) . . ? C71 Co2 C67 41.4(2) . . ? C42 Co2 C69 151.4(2) . . ? C68 Co2 C69 39.1(2) . . ? C71 Co2 C69 64.6(2) . . ? C67 Co2 C69 65.5(2) . . ? C42 Co2 C70 144.4(2) . . ? C68 Co2 C70 66.4(2) . . ? C71 Co2 C70 38.2(2) . . ? C67 Co2 C70 66.4(2) . . ? C69 Co2 C70 38.2(2) . . ? C42 Co2 S3 95.37(18) . . ? C68 Co2 S3 94.06(17) . . ? C71 Co2 S3 155.55(19) . . ? C67 Co2 S3 130.85(18) . . ? C69 Co2 S3 90.95(17) . . ? C70 Co2 S3 120.14(18) . . ? C42 Co2 S4 84.20(17) . . ? C68 Co2 S4 160.14(18) . . ? C71 Co2 S4 97.34(18) . . ? C67 Co2 S4 133.97(18) . . ? C69 Co2 S4 123.06(17) . . ? C70 Co2 S4 93.77(18) . . ? S3 Co2 S4 95.16(6) . . ? C18 Fe1 C15 67.3(3) . . ? C18 Fe1 C14 43.1(3) . . ? C15 Fe1 C14 40.3(3) . . ? C18 Fe1 C9 123.7(2) . . ? C15 Fe1 C9 125.5(3) . . ? C14 Fe1 C9 106.8(2) . . ? C18 Fe1 C17 37.3(2) . . ? C15 Fe1 C17 65.4(3) . . ? C14 Fe1 C17 67.6(3) . . ? C9 Fe1 C17 157.3(2) . . ? C18 Fe1 C12 121.6(3) . . ? C15 Fe1 C12 157.5(3) . . ? C14 Fe1 C12 159.9(3) . . ? C9 Fe1 C12 69.1(2) . . ? C17 Fe1 C12 108.2(3) . . ? C18 Fe1 C10 161.1(2) . . ? C15 Fe1 C10 110.1(3) . . ? C14 Fe1 C10 122.5(2) . . ? C9 Fe1 C10 41.3(2) . . ? C17 Fe1 C10 160.4(2) . . ? C12 Fe1 C10 68.2(2) . . ? C18 Fe1 C13 107.7(3) . . ? C15 Fe1 C13 162.1(3) . . ? C14 Fe1 C13 124.1(3) . . ? C9 Fe1 C13 41.6(2) . . ? C17 Fe1 C13 121.9(3) . . ? C12 Fe1 C13 40.0(3) . . ? C10 Fe1 C13 68.6(2) . . ? C18 Fe1 C11 157.5(2) . . ? C15 Fe1 C11 123.5(3) . . ? C14 Fe1 C11 157.8(3) . . ? C9 Fe1 C11 68.7(2) . . ? C17 Fe1 C11 124.9(2) . . ? C12 Fe1 C11 40.7(2) . . ? C10 Fe1 C11 39.9(2) . . ? C13 Fe1 C11 67.8(3) . . ? C18 Fe1 C16 64.5(3) . . ? C15 Fe1 C16 40.1(3) . . ? C14 Fe1 C16 67.9(3) . . ? C9 Fe1 C16 162.8(2) . . ? C17 Fe1 C16 37.6(2) . . ? C12 Fe1 C16 121.6(3) . . ? C10 Fe1 C16 126.5(2) . . ? C13 Fe1 C16 155.0(2) . . ? C11 Fe1 C16 109.7(3) . . ? C20 Fe2 C24 126.2(2) . . ? C20 Fe2 C19 41.0(2) . . ? C24 Fe2 C19 112.0(2) . . ? C20 Fe2 C23 69.6(3) . . ? C24 Fe2 C23 127.3(3) . . ? C19 Fe2 C23 42.6(2) . . ? C20 Fe2 C26 125.3(3) . . ? C24 Fe2 C26 65.6(2) . . ? C19 Fe2 C26 162.8(3) . . ? C23 Fe2 C26 153.0(3) . . ? C20 Fe2 C25 110.0(2) . . ? C24 Fe2 C25 39.4(2) . . ? C19 Fe2 C25 126.7(2) . . ? C23 Fe2 C25 164.2(3) . . ? C26 Fe2 C25 40.3(3) . . ? C20 Fe2 C22 68.6(2) . . ? C24 Fe2 C22 160.1(3) . . ? C19 Fe2 C22 69.3(2) . . ? C23 Fe2 C22 40.0(3) . . ? C26 Fe2 C22 119.2(3) . . ? C25 Fe2 C22 155.6(3) . . ? C20 Fe2 C27 161.4(2) . . ? C24 Fe2 C27 65.7(2) . . ? C19 Fe2 C27 154.4(3) . . ? C23 Fe2 C27 116.6(3) . . ? C26 Fe2 C27 42.0(3) . . ? C25 Fe2 C27 69.1(2) . . ? C22 Fe2 C27 104.1(2) . . ? C20 Fe2 C28 159.7(2) . . ? C24 Fe2 C28 40.0(3) . . ? C19 Fe2 C28 122.5(2) . . ? C23 Fe2 C28 106.0(3) . . ? C26 Fe2 C28 67.7(3) . . ? C25 Fe2 C28 68.6(2) . . ? C22 Fe2 C28 121.4(3) . . ? C27 Fe2 C28 38.7(2) . . ? C20 Fe2 C21 40.5(2) . . ? C24 Fe2 C21 159.9(3) . . ? C19 Fe2 C21 68.3(2) . . ? C23 Fe2 C21 67.5(3) . . ? C26 Fe2 C21 107.8(3) . . ? C25 Fe2 C21 123.1(3) . . ? C22 Fe2 C21 40.0(3) . . ? C27 Fe2 C21 123.2(2) . . ? C28 Fe2 C21 157.6(2) . . ? C55 Fe3 C54 40.4(3) . . ? C55 Fe3 C52 67.5(3) . . ? C54 Fe3 C52 68.1(3) . . ? C55 Fe3 C48 154.1(3) . . ? C54 Fe3 C48 120.1(3) . . ? C52 Fe3 C48 127.7(2) . . ? C55 Fe3 C47 163.9(3) . . ? C54 Fe3 C47 154.4(3) . . ? C52 Fe3 C47 108.7(2) . . ? C48 Fe3 C47 40.5(2) . . ? C55 Fe3 C50 107.6(3) . . ? C54 Fe3 C50 125.3(3) . . ? C52 Fe3 C50 154.8(3) . . ? C48 Fe3 C50 67.6(3) . . ? C47 Fe3 C50 68.8(2) . . ? C55 Fe3 C56 39.8(3) . . ? C54 Fe3 C56 66.7(3) . . ? C52 Fe3 C56 38.8(3) . . ? C48 Fe3 C56 164.3(3) . . ? C47 Fe3 C56 127.7(3) . . ? C50 Fe3 C56 121.7(3) . . ? C55 Fe3 C49 119.5(3) . . ? C54 Fe3 C49 107.4(3) . . ? C52 Fe3 C49 164.4(3) . . ? C48 Fe3 C49 40.4(2) . . ? C47 Fe3 C49 68.5(2) . . ? C50 Fe3 C49 39.9(3) . . ? C56 Fe3 C49 154.7(3) . . ? C55 Fe3 C51 126.8(3) . . ? C54 Fe3 C51 162.7(3) . . ? C52 Fe3 C51 121.9(3) . . ? C48 Fe3 C51 66.8(3) . . ? C47 Fe3 C51 40.7(2) . . ? C50 Fe3 C51 39.9(2) . . ? C56 Fe3 C51 111.2(3) . . ? C49 Fe3 C51 66.7(3) . . ? C55 Fe3 C53 68.1(3) . . ? C54 Fe3 C53 40.5(3) . . ? C52 Fe3 C53 41.0(3) . . ? C48 Fe3 C53 108.4(2) . . ? C47 Fe3 C53 120.1(3) . . ? C50 Fe3 C53 162.4(3) . . ? C56 Fe3 C53 66.7(3) . . ? C49 Fe3 C53 126.0(3) . . ? C51 Fe3 C53 156.1(3) . . ? C58 Fe4 C65 160.9(2) . . ? C58 Fe4 C57 40.1(2) . . ? C65 Fe4 C57 155.9(2) . . ? C58 Fe4 C64 125.8(2) . . ? C65 Fe4 C64 40.7(2) . . ? C57 Fe4 C64 162.7(2) . . ? C58 Fe4 C61 69.3(2) . . ? C65 Fe4 C61 118.3(3) . . ? C57 Fe4 C61 41.5(2) . . ? C64 Fe4 C61 154.5(3) . . ? C58 Fe4 C66 156.9(2) . . ? C65 Fe4 C66 41.7(2) . . ? C57 Fe4 C66 121.2(2) . . ? C64 Fe4 C66 68.6(2) . . ? C61 Fe4 C66 105.3(2) . . ? C58 Fe4 C62 123.6(2) . . ? C65 Fe4 C62 68.4(3) . . ? C57 Fe4 C62 109.6(2) . . ? C64 Fe4 C62 67.7(3) . . ? C61 Fe4 C62 124.2(3) . . ? C66 Fe4 C62 39.9(2) . . ? C58 Fe4 C60 68.8(2) . . ? C65 Fe4 C60 104.8(3) . . ? C57 Fe4 C60 68.4(2) . . ? C64 Fe4 C60 120.2(3) . . ? C61 Fe4 C60 40.8(2) . . ? C66 Fe4 C60 122.6(3) . . ? C62 Fe4 C60 159.9(3) . . ? C58 Fe4 C59 41.0(2) . . ? C65 Fe4 C59 122.7(3) . . ? C57 Fe4 C59 67.9(2) . . ? C64 Fe4 C59 108.1(2) . . ? C61 Fe4 C59 68.6(2) . . ? C66 Fe4 C59 159.6(2) . . ? C62 Fe4 C59 159.2(2) . . ? C60 Fe4 C59 40.3(2) . . ? C58 Fe4 C63 110.4(2) . . ? C65 Fe4 C63 68.3(3) . . ? C57 Fe4 C63 126.5(2) . . ? C64 Fe4 C63 40.7(3) . . ? C61 Fe4 C63 161.5(2) . . ? C66 Fe4 C63 67.3(2) . . ? C62 Fe4 C63 39.5(2) . . ? C60 Fe4 C63 157.5(3) . . ? C59 Fe4 C63 124.2(2) . . ? C7 S1 C1 104.6(3) . . ? C7 S1 Co1 109.24(18) . . ? C1 S1 Co1 107.64(18) . . ? C2 S2 Co1 103.59(18) . . ? C45 S3 C39 104.9(2) . . ? C45 S3 Co2 109.3(2) . . ? C39 S3 Co2 107.74(19) . . ? C40 S4 Co2 104.32(19) . . ? 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 C2 B3 B4 C1 -36.6(4) . . . . ? B8 B3 B4 C1 -99.4(5) . . . . ? B9 B3 B4 C1 -137.8(5) . . . . ? C2 B3 B4 B5 -2.0(6) . . . . ? B8 B3 B4 B5 -64.9(6) . . . . ? C1 B3 B4 B5 34.5(4) . . . . ? B9 B3 B4 B5 -103.2(6) . . . . ? C2 B3 B4 B10 61.8(6) . . . . ? B8 B3 B4 B10 -1.1(6) . . . . ? C1 B3 B4 B10 98.3(5) . . . . ? B9 B3 B4 B10 -39.4(5) . . . . ? C2 B3 B4 B9 101.2(5) . . . . ? B8 B3 B4 B9 38.3(5) . . . . ? C1 B3 B4 B9 137.8(5) . . . . ? B10 B4 B5 C1 -133.4(5) . . . . ? B9 B4 B5 C1 -95.8(5) . . . . ? B3 B4 B5 C1 -34.0(4) . . . . ? C1 B4 B5 B10 133.4(5) . . . . ? B9 B4 B5 B10 37.6(5) . . . . ? B3 B4 B5 B10 99.5(5) . . . . ? C1 B4 B5 B6 34.2(5) . . . . ? B10 B4 B5 B6 -99.2(6) . . . . ? B9 B4 B5 B6 -61.6(6) . . . . ? B3 B4 B5 B6 0.3(7) . . . . ? C1 B4 B5 B11 96.5(5) . . . . ? B10 B4 B5 B11 -36.9(5) . . . . ? B9 B4 B5 B11 0.7(6) . . . . ? B3 B4 B5 B11 62.6(6) . . . . ? B4 B5 B6 C1 -33.8(5) . . . . ? B10 B5 B6 C1 -97.0(5) . . . . ? B11 B5 B6 C1 -134.1(5) . . . . ? C1 B5 B6 C2 35.3(4) . . . . ? B4 B5 B6 C2 1.5(6) . . . . ? B10 B5 B6 C2 -61.6(6) . . . . ? B11 B5 B6 C2 -98.7(5) . . . . ? C1 B5 B6 B11 134.1(5) . . . . ? B4 B5 B6 B11 100.2(5) . . . . ? B10 B5 B6 B11 37.1(5) . . . . ? C1 B5 B6 B7 95.4(5) . . . . ? B4 B5 B6 B7 61.6(6) . . . . ? B10 B5 B6 B7 -1.6(6) . . . . ? B11 B5 B6 B7 -38.7(5) . . . . ? C1 B6 B7 C2 -34.9(4) . . . . ? B11 B6 B7 C2 -135.3(5) . . . . ? B5 B6 B7 C2 -95.5(5) . . . . ? C1 B6 B7 B12 62.0(6) . . . . ? C2 B6 B7 B12 97.0(5) . . . . ? B11 B6 B7 B12 -38.4(5) . . . . ? B5 B6 B7 B12 1.5(6) . . . . ? C1 B6 B7 B11 100.4(5) . . . . ? C2 B6 B7 B11 135.3(5) . . . . ? B5 B6 B7 B11 39.9(5) . . . . ? C1 B6 B7 B8 -0.9(6) . . . . ? C2 B6 B7 B8 34.1(4) . . . . ? B11 B6 B7 B8 -101.3(5) . . . . ? B5 B6 B7 B8 -61.4(6) . . . . ? C1 B3 B8 C2 36.9(4) . . . . ? B9 B3 B8 C2 136.9(5) . . . . ? B4 B3 B8 C2 98.7(5) . . . . ? C2 B3 B8 B9 -136.9(5) . . . . ? C1 B3 B8 B9 -100.1(5) . . . . ? B4 B3 B8 B9 -38.2(5) . . . . ? C2 B3 B8 B12 -97.2(6) . . . . ? C1 B3 B8 B12 -60.3(7) . . . . ? B9 B3 B8 B12 39.7(5) . . . . ? B4 B3 B8 B12 1.5(7) . . . . ? C2 B3 B8 B7 -33.8(5) . . . . ? C1 B3 B8 B7 3.0(7) . . . . ? B9 B3 B8 B7 103.1(6) . . . . ? B4 B3 B8 B7 64.9(6) . . . . ? B12 B7 B8 C2 -136.1(6) . . . . ? B11 B7 B8 C2 -96.4(5) . . . . ? B6 B7 B8 C2 -34.9(4) . . . . ? C2 B7 B8 B3 33.6(5) . . . . ? B12 B7 B8 B3 -102.4(6) . . . . ? B11 B7 B8 B3 -62.8(6) . . . . ? B6 B7 B8 B3 -1.3(7) . . . . ? C2 B7 B8 B9 98.9(6) . . . . ? B12 B7 B8 B9 -37.1(5) . . . . ? B11 B7 B8 B9 2.5(7) . . . . ? B6 B7 B8 B9 64.0(6) . . . . ? C2 B7 B8 B12 136.1(6) . . . . ? B11 B7 B8 B12 39.6(5) . . . . ? B6 B7 B8 B12 101.1(5) . . . . ? C2 B8 B9 B3 -38.2(5) . . . . ? B12 B8 B9 B3 -137.7(6) . . . . ? B7 B8 B9 B3 -102.1(6) . . . . ? C2 B8 B9 B4 0.5(7) . . . . ? B3 B8 B9 B4 38.6(5) . . . . ? B12 B8 B9 B4 -99.0(6) . . . . ? B7 B8 B9 B4 -63.5(6) . . . . ? C2 B8 B9 B10 62.4(6) . . . . ? B3 B8 B9 B10 100.6(5) . . . . ? B12 B8 B9 B10 -37.1(5) . . . . ? B7 B8 B9 B10 -1.5(7) . . . . ? C2 B8 B9 B12 99.5(6) . . . . ? B3 B8 B9 B12 137.7(6) . . . . ? B7 B8 B9 B12 35.6(5) . . . . ? C2 B3 B9 B8 38.3(5) . . . . ? C1 B3 B9 B8 100.5(5) . . . . ? B4 B3 B9 B8 137.4(6) . . . . ? C2 B3 B9 B4 -99.1(5) . . . . ? B8 B3 B9 B4 -137.4(6) . . . . ? C1 B3 B9 B4 -36.9(5) . . . . ? C2 B3 B9 B10 -60.6(6) . . . . ? B8 B3 B9 B10 -98.8(6) . . . . ? C1 B3 B9 B10 1.7(7) . . . . ? B4 B3 B9 B10 38.6(5) . . . . ? C2 B3 B9 B12 1.1(7) . . . . ? B8 B3 B9 B12 -37.2(5) . . . . ? C1 B3 B9 B12 63.3(6) . . . . ? B4 B3 B9 B12 100.2(6) . . . . ? C1 B4 B9 B8 -1.2(7) . . . . ? B5 B4 B9 B8 61.2(6) . . . . ? B10 B4 B9 B8 98.6(6) . . . . ? B3 B4 B9 B8 -37.4(5) . . . . ? C1 B4 B9 B3 36.2(4) . . . . ? B5 B4 B9 B3 98.6(5) . . . . ? B10 B4 B9 B3 136.0(5) . . . . ? C1 B4 B9 B10 -99.8(5) . . . . ? B5 B4 B9 B10 -37.4(5) . . . . ? B3 B4 B9 B10 -136.0(5) . . . . ? C1 B4 B9 B12 -63.8(6) . . . . ? B5 B4 B9 B12 -1.3(7) . . . . ? B10 B4 B9 B12 36.1(5) . . . . ? B3 B4 B9 B12 -99.9(5) . . . . ? C1 B4 B10 B12 60.9(6) . . . . ? B5 B4 B10 B12 101.4(6) . . . . ? B9 B4 B10 B12 -37.7(5) . . . . ? B3 B4 B10 B12 0.3(6) . . . . ? C1 B4 B10 B5 -40.5(5) . . . . ? B9 B4 B10 B5 -139.1(5) . . . . ? B3 B4 B10 B5 -101.1(5) . . . . ? C1 B4 B10 B9 98.7(5) . . . . ? B5 B4 B10 B9 139.1(5) . . . . ? B3 B4 B10 B9 38.0(5) . . . . ? C1 B4 B10 B11 -3.0(7) . . . . ? B5 B4 B10 B11 37.4(5) . . . . ? B9 B4 B10 B11 -101.7(6) . . . . ? B3 B4 B10 B11 -63.7(6) . . . . ? C1 B5 B10 B4 40.0(4) . . . . ? B6 B5 B10 B4 102.5(5) . . . . ? B11 B5 B10 B4 139.0(5) . . . . ? C1 B5 B10 B12 -61.4(6) . . . . ? B4 B5 B10 B12 -101.4(6) . . . . ? B6 B5 B10 B12 1.1(7) . . . . ? B11 B5 B10 B12 37.6(5) . . . . ? C1 B5 B10 B9 3.6(7) . . . . ? B4 B5 B10 B9 -36.4(5) . . . . ? B6 B5 B10 B9 66.1(6) . . . . ? B11 B5 B10 B9 102.5(6) . . . . ? C1 B5 B10 B11 -99.0(5) . . . . ? B4 B5 B10 B11 -139.0(5) . . . . ? B6 B5 B10 B11 -36.4(5) . . . . ? B8 B9 B10 B4 -101.3(5) . . . . ? B3 B9 B10 B4 -39.7(5) . . . . ? B12 B9 B10 B4 -138.7(5) . . . . ? B8 B9 B10 B12 37.4(5) . . . . ? B3 B9 B10 B12 99.0(6) . . . . ? B4 B9 B10 B12 138.7(5) . . . . ? B8 B9 B10 B5 -64.9(6) . . . . ? B3 B9 B10 B5 -3.3(7) . . . . ? B4 B9 B10 B5 36.4(5) . . . . ? B12 B9 B10 B5 -102.3(6) . . . . ? B8 B9 B10 B11 -0.1(7) . . . . ? B3 B9 B10 B11 61.5(7) . . . . ? B4 B9 B10 B11 101.2(5) . . . . ? B12 B9 B10 B11 -37.5(5) . . . . ? C1 B6 B11 B7 -96.6(5) . . . . ? C2 B6 B11 B7 -37.8(5) . . . . ? B5 B6 B11 B7 -136.0(5) . . . . ? C1 B6 B11 B12 -59.2(7) . . . . ? C2 B6 B11 B12 -0.4(7) . . . . ? B5 B6 B11 B12 -98.6(6) . . . . ? B7 B6 B11 B12 37.4(5) . . . . ? C1 B6 B11 B10 3.1(7) . . . . ? C2 B6 B11 B10 61.9(6) . . . . ? B5 B6 B11 B10 -36.3(5) . . . . ? B7 B6 B11 B10 99.7(6) . . . . ? C1 B6 B11 B5 39.4(4) . . . . ? C2 B6 B11 B5 98.2(5) . . . . ? B7 B6 B11 B5 136.0(5) . . . . ? C2 B7 B11 B6 38.6(4) . . . . ? B12 B7 B11 B6 137.4(5) . . . . ? B8 B7 B11 B6 98.4(5) . . . . ? C2 B7 B11 B12 -98.8(5) . . . . ? B8 B7 B11 B12 -39.1(5) . . . . ? B6 B7 B11 B12 -137.4(5) . . . . ? C2 B7 B11 B10 -62.2(6) . . . . ? B12 B7 B11 B10 36.6(5) . . . . ? B8 B7 B11 B10 -2.4(6) . . . . ? B6 B7 B11 B10 -100.8(5) . . . . ? C2 B7 B11 B5 -0.5(7) . . . . ? B12 B7 B11 B5 98.3(6) . . . . ? B8 B7 B11 B5 59.2(6) . . . . ? B6 B7 B11 B5 -39.1(5) . . . . ? B4 B10 B11 B6 -0.1(7) . . . . ? B12 B10 B11 B6 -101.6(6) . . . . ? B5 B10 B11 B6 36.7(5) . . . . ? B9 B10 B11 B6 -63.7(7) . . . . ? B4 B10 B11 B7 65.2(6) . . . . ? B12 B10 B11 B7 -36.4(5) . . . . ? B5 B10 B11 B7 102.0(5) . . . . ? B9 B10 B11 B7 1.6(7) . . . . ? B4 B10 B11 B12 101.6(6) . . . . ? B5 B10 B11 B12 138.3(5) . . . . ? B9 B10 B11 B12 37.9(5) . . . . ? B4 B10 B11 B5 -36.8(5) . . . . ? B12 B10 B11 B5 -138.3(5) . . . . ? B9 B10 B11 B5 -100.4(5) . . . . ? C1 B5 B11 B6 -40.0(4) . . . . ? B4 B5 B11 B6 -101.8(5) . . . . ? B10 B5 B11 B6 -138.4(5) . . . . ? C1 B5 B11 B7 0.3(6) . . . . ? B4 B5 B11 B7 -61.4(6) . . . . ? B10 B5 B11 B7 -98.1(6) . . . . ? B6 B5 B11 B7 40.4(5) . . . . ? C1 B5 B11 B12 61.9(6) . . . . ? B4 B5 B11 B12 0.2(6) . . . . ? B10 B5 B11 B12 -36.5(5) . . . . ? B6 B5 B11 B12 101.9(5) . . . . ? C1 B5 B11 B10 98.4(5) . . . . ? B4 B5 B11 B10 36.7(5) . . . . ? B6 B5 B11 B10 138.4(5) . . . . ? C2 B7 B12 B8 -37.1(5) . . . . ? B11 B7 B12 B8 -136.1(5) . . . . ? B6 B7 B12 B8 -98.9(5) . . . . ? C2 B7 B12 B10 61.0(6) . . . . ? B11 B7 B12 B10 -38.0(5) . . . . ? B8 B7 B12 B10 98.1(6) . . . . ? B6 B7 B12 B10 -0.8(7) . . . . ? C2 B7 B12 B11 99.0(5) . . . . ? B8 B7 B12 B11 136.1(5) . . . . ? B6 B7 B12 B11 37.2(5) . . . . ? C2 B7 B12 B9 -2.6(7) . . . . ? B11 B7 B12 B9 -101.6(6) . . . . ? B8 B7 B12 B9 34.5(5) . . . . ? B6 B7 B12 B9 -64.4(6) . . . . ? C2 B8 B12 B7 38.8(5) . . . . ? B3 B8 B12 B7 101.7(6) . . . . ? B9 B8 B12 B7 140.6(6) . . . . ? C2 B8 B12 B10 -64.3(6) . . . . ? B3 B8 B12 B10 -1.3(7) . . . . ? B9 B8 B12 B10 37.5(5) . . . . ? B7 B8 B12 B10 -103.0(6) . . . . ? C2 B8 B12 B11 -0.5(7) . . . . ? B3 B8 B12 B11 62.4(7) . . . . ? B9 B8 B12 B11 101.3(6) . . . . ? B7 B8 B12 B11 -39.3(5) . . . . ? C2 B8 B12 B9 -101.8(5) . . . . ? B3 B8 B12 B9 -38.8(5) . . . . ? B7 B8 B12 B9 -140.6(6) . . . . ? B4 B10 B12 B7 -63.6(6) . . . . ? B5 B10 B12 B7 -0.2(7) . . . . ? B9 B10 B12 B7 -100.7(5) . . . . ? B11 B10 B12 B7 37.8(5) . . . . ? B4 B10 B12 B8 0.6(7) . . . . ? B5 B10 B12 B8 64.0(7) . . . . ? B9 B10 B12 B8 -36.5(5) . . . . ? B11 B10 B12 B8 102.0(6) . . . . ? B4 B10 B12 B11 -101.4(5) . . . . ? B5 B10 B12 B11 -38.0(5) . . . . ? B9 B10 B12 B11 -138.5(5) . . . . ? B4 B10 B12 B9 37.1(5) . . . . ? B5 B10 B12 B9 100.5(6) . . . . ? B11 B10 B12 B9 138.5(5) . . . . ? B6 B11 B12 B7 -39.1(5) . . . . ? B10 B11 B12 B7 -138.1(5) . . . . ? B5 B11 B12 B7 -101.8(5) . . . . ? B6 B11 B12 B8 0.5(7) . . . . ? B7 B11 B12 B8 39.6(5) . . . . ? B10 B11 B12 B8 -98.4(6) . . . . ? B5 B11 B12 B8 -62.2(6) . . . . ? B6 B11 B12 B10 99.0(6) . . . . ? B7 B11 B12 B10 138.1(5) . . . . ? B5 B11 B12 B10 36.3(4) . . . . ? B6 B11 B12 B9 61.7(7) . . . . ? B7 B11 B12 B9 100.8(5) . . . . ? B10 B11 B12 B9 -37.3(5) . . . . ? B5 B11 B12 B9 -1.0(6) . . . . ? B8 B9 B12 B7 -35.8(5) . . . . ? B3 B9 B12 B7 1.0(7) . . . . ? B4 B9 B12 B7 65.4(7) . . . . ? B10 B9 B12 B7 101.6(6) . . . . ? B3 B9 B12 B8 36.9(5) . . . . ? B4 B9 B12 B8 101.2(6) . . . . ? B10 B9 B12 B8 137.4(5) . . . . ? B8 B9 B12 B10 -137.4(5) . . . . ? B3 B9 B12 B10 -100.5(5) . . . . ? B4 B9 B12 B10 -36.2(5) . . . . ? B8 B9 B12 B11 -99.8(6) . . . . ? B3 B9 B12 B11 -62.9(6) . . . . ? B4 B9 B12 B11 1.4(7) . . . . ? B10 B9 B12 B11 37.6(5) . . . . ? C40 B13 B14 C39 -34.1(4) . . . . ? B18 B13 B14 C39 -95.5(5) . . . . ? B19 B13 B14 C39 -132.9(5) . . . . ? C40 B13 B14 B19 98.8(5) . . . . ? B18 B13 B14 B19 37.4(5) . . . . ? C39 B13 B14 B19 132.9(5) . . . . ? C40 B13 B14 B15 -0.8(6) . . . . ? B18 B13 B14 B15 -62.2(6) . . . . ? C39 B13 B14 B15 33.3(4) . . . . ? B19 B13 B14 B15 -99.6(5) . . . . ? C40 B13 B14 B20 62.6(6) . . . . ? B18 B13 B14 B20 1.2(7) . . . . ? C39 B13 B14 B20 96.7(5) . . . . ? B19 B13 B14 B20 -36.2(5) . . . . ? B19 B14 B15 C39 -98.0(5) . . . . ? B13 B14 B15 C39 -33.8(5) . . . . ? B20 B14 B15 C39 -133.1(5) . . . . ? C39 B14 B15 B16 32.6(4) . . . . ? B19 B14 B15 B16 -65.4(6) . . . . ? B13 B14 B15 B16 -1.2(6) . . . . ? B20 B14 B15 B16 -100.5(5) . . . . ? C39 B14 B15 B20 133.1(5) . . . . ? B19 B14 B15 B20 35.0(4) . . . . ? B13 B14 B15 B20 99.3(5) . . . . ? C39 B14 B15 B21 94.0(5) . . . . ? B19 B14 B15 B21 -4.0(6) . . . . ? B13 B14 B15 B21 60.2(6) . . . . ? B20 B14 B15 B21 -39.1(4) . . . . ? B14 B15 B16 C39 -33.1(4) . . . . ? B20 B15 B16 C39 -96.4(5) . . . . ? B21 B15 B16 C39 -132.9(5) . . . . ? C39 B15 B16 C40 35.8(4) . . . . ? B14 B15 B16 C40 2.7(6) . . . . ? B20 B15 B16 C40 -60.6(6) . . . . ? B21 B15 B16 C40 -97.1(5) . . . . ? C39 B15 B16 B21 132.9(5) . . . . ? B14 B15 B16 B21 99.7(5) . . . . ? B20 B15 B16 B21 36.4(5) . . . . ? C39 B15 B16 B17 96.4(5) . . . . ? B14 B15 B16 B17 63.3(6) . . . . ? B20 B15 B16 B17 0.0(7) . . . . ? B21 B15 B16 B17 -36.5(5) . . . . ? C39 B16 B17 C40 -36.2(4) . . . . ? B21 B16 B17 C40 -136.7(5) . . . . ? B15 B16 B17 C40 -98.6(5) . . . . ? C39 B16 B17 B22 60.6(6) . . . . ? C40 B16 B17 B22 96.8(5) . . . . ? B21 B16 B17 B22 -39.8(5) . . . . ? B15 B16 B17 B22 -1.8(7) . . . . ? C39 B16 B17 B21 100.4(5) . . . . ? C40 B16 B17 B21 136.7(5) . . . . ? B15 B16 B17 B21 38.0(5) . . . . ? C39 B16 B17 B18 -3.4(6) . . . . ? C40 B16 B17 B18 32.9(4) . . . . ? B21 B16 B17 B18 -103.8(5) . . . . ? B15 B16 B17 B18 -65.7(6) . . . . ? C39 B13 B18 C40 36.2(4) . . . . ? B14 B13 B18 C40 97.1(6) . . . . ? B19 B13 B18 C40 132.6(5) . . . . ? C40 B13 B18 B17 -36.5(5) . . . . ? C39 B13 B18 B17 -0.2(6) . . . . ? B14 B13 B18 B17 60.6(6) . . . . ? B19 B13 B18 B17 96.2(5) . . . . ? C40 B13 B18 B22 -98.7(6) . . . . ? C39 B13 B18 B22 -62.5(6) . . . . ? B14 B13 B18 B22 -1.7(7) . . . . ? B19 B13 B18 B22 33.9(5) . . . . ? C40 B13 B18 B19 -132.6(5) . . . . ? C39 B13 B18 B19 -96.4(5) . . . . ? B14 B13 B18 B19 -35.6(5) . . . . ? B22 B17 B18 C40 -134.6(5) . . . . ? B21 B17 B18 C40 -97.2(5) . . . . ? B16 B17 B18 C40 -34.1(4) . . . . ? C40 B17 B18 B13 36.3(5) . . . . ? B22 B17 B18 B13 -98.3(5) . . . . ? B21 B17 B18 B13 -60.9(7) . . . . ? B16 B17 B18 B13 2.2(7) . . . . ? C40 B17 B18 B22 134.6(5) . . . . ? B21 B17 B18 B22 37.5(5) . . . . ? B16 B17 B18 B22 100.5(5) . . . . ? C40 B17 B18 B19 99.5(5) . . . . ? B22 B17 B18 B19 -35.2(5) . . . . ? B21 B17 B18 B19 2.3(7) . . . . ? B16 B17 B18 B19 65.3(6) . . . . ? C39 B14 B19 B22 -56.4(7) . . . . ? B13 B14 B19 B22 -97.6(6) . . . . ? B15 B14 B19 B22 5.1(7) . . . . ? B20 B14 B19 B22 40.9(5) . . . . ? C39 B14 B19 B20 -97.3(5) . . . . ? B13 B14 B19 B20 -138.5(5) . . . . ? B15 B14 B19 B20 -35.8(5) . . . . ? C39 B14 B19 B13 41.2(5) . . . . ? B15 B14 B19 B13 102.7(5) . . . . ? B20 B14 B19 B13 138.5(5) . . . . ? C39 B14 B19 B18 7.3(7) . . . . ? B13 B14 B19 B18 -34.0(5) . . . . ? B15 B14 B19 B18 68.8(6) . . . . ? B20 B14 B19 B18 104.5(6) . . . . ? C40 B13 B19 B22 5.3(7) . . . . ? B18 B13 B19 B22 -35.1(5) . . . . ? C39 B13 B19 B22 65.8(6) . . . . ? B14 B13 B19 B22 105.2(6) . . . . ? C40 B13 B19 B20 -60.8(6) . . . . ? B18 B13 B19 B20 -101.3(6) . . . . ? C39 B13 B19 B20 -0.4(6) . . . . ? B14 B13 B19 B20 39.0(5) . . . . ? C40 B13 B19 B14 -99.9(5) . . . . ? B18 B13 B19 B14 -140.3(6) . . . . ? C39 B13 B19 B14 -39.4(5) . . . . ? C40 B13 B19 B18 40.5(5) . . . . ? C39 B13 B19 B18 100.9(5) . . . . ? B14 B13 B19 B18 140.3(6) . . . . ? C40 B18 B19 B22 99.0(6) . . . . ? B13 B18 B19 B22 140.3(6) . . . . ? B17 B18 B19 B22 36.1(5) . . . . ? C40 B18 B19 B20 60.7(6) . . . . ? B13 B18 B19 B20 102.1(6) . . . . ? B17 B18 B19 B20 -2.1(7) . . . . ? B22 B18 B19 B20 -38.2(5) . . . . ? C40 B18 B19 B14 -5.8(7) . . . . ? B13 B18 B19 B14 35.6(5) . . . . ? B17 B18 B19 B14 -68.6(6) . . . . ? B22 B18 B19 B14 -104.8(6) . . . . ? C40 B18 B19 B13 -41.4(5) . . . . ? B17 B18 B19 B13 -104.2(5) . . . . ? B22 B18 B19 B13 -140.3(6) . . . . ? B14 B19 B20 B22 136.4(5) . . . . ? B13 B19 B20 B22 98.2(6) . . . . ? B18 B19 B20 B22 37.1(5) . . . . ? B22 B19 B20 B21 -36.0(5) . . . . ? B14 B19 B20 B21 100.3(5) . . . . ? B13 B19 B20 B21 62.2(6) . . . . ? B18 B19 B20 B21 1.1(7) . . . . ? B22 B19 B20 B15 -100.7(5) . . . . ? B14 B19 B20 B15 35.7(5) . . . . ? B13 B19 B20 B15 -2.5(7) . . . . ? B18 B19 B20 B15 -63.6(6) . . . . ? B22 B19 B20 B14 -136.4(5) . . . . ? B13 B19 B20 B14 -38.2(5) . . . . ? B18 B19 B20 B14 -99.2(5) . . . . ? C39 B15 B20 B19 4.3(7) . . . . ? B16 B15 B20 B19 63.4(6) . . . . ? B14 B15 B20 B19 -35.5(5) . . . . ? B21 B15 B20 B19 99.7(5) . . . . ? C39 B15 B20 B22 -57.3(6) . . . . ? B16 B15 B20 B22 1.8(7) . . . . ? B14 B15 B20 B22 -97.1(5) . . . . ? B21 B15 B20 B22 38.1(5) . . . . ? C39 B15 B20 B21 -95.4(5) . . . . ? B16 B15 B20 B21 -36.3(5) . . . . ? B14 B15 B20 B21 -135.2(5) . . . . ? C39 B15 B20 B14 39.8(4) . . . . ? B16 B15 B20 B14 98.9(5) . . . . ? B21 B15 B20 B14 135.2(5) . . . . ? C39 B14 B20 B19 99.8(5) . . . . ? B13 B14 B20 B19 37.2(5) . . . . ? B15 B14 B20 B19 139.9(5) . . . . ? C39 B14 B20 B22 62.3(6) . . . . ? B19 B14 B20 B22 -37.4(5) . . . . ? B13 B14 B20 B22 -0.2(6) . . . . ? B15 B14 B20 B22 102.4(5) . . . . ? C39 B14 B20 B21 0.3(6) . . . . ? B19 B14 B20 B21 -99.5(5) . . . . ? B13 B14 B20 B21 -62.3(6) . . . . ? B15 B14 B20 B21 40.4(5) . . . . ? C39 B14 B20 B15 -40.1(4) . . . . ? B19 B14 B20 B15 -139.9(5) . . . . ? B13 B14 B20 B15 -102.6(5) . . . . ? C40 B17 B21 B22 -97.4(6) . . . . ? B18 B17 B21 B22 -37.4(5) . . . . ? B16 B17 B21 B22 -135.6(5) . . . . ? C40 B17 B21 B16 38.2(5) . . . . ? B22 B17 B21 B16 135.6(5) . . . . ? B18 B17 B21 B16 98.2(6) . . . . ? C40 B17 B21 B20 -61.7(6) . . . . ? B22 B17 B21 B20 35.7(5) . . . . ? B18 B17 B21 B20 -1.7(7) . . . . ? B16 B17 B21 B20 -99.9(5) . . . . ? C40 B17 B21 B15 1.4(7) . . . . ? B22 B17 B21 B15 98.7(6) . . . . ? B18 B17 B21 B15 61.3(7) . . . . ? B16 B17 B21 B15 -36.8(5) . . . . ? C39 B16 B21 B17 -97.5(5) . . . . ? C40 B16 B21 B17 -36.6(4) . . . . ? B15 B16 B21 B17 -138.7(5) . . . . ? C39 B16 B21 B22 -58.5(6) . . . . ? C40 B16 B21 B22 2.3(6) . . . . ? B15 B16 B21 B22 -99.7(6) . . . . ? B17 B16 B21 B22 38.9(5) . . . . ? C39 B16 B21 B20 4.6(7) . . . . ? C40 B16 B21 B20 65.5(6) . . . . ? B15 B16 B21 B20 -36.6(5) . . . . ? B17 B16 B21 B20 102.1(6) . . . . ? C39 B16 B21 B15 41.2(5) . . . . ? C40 B16 B21 B15 102.1(5) . . . . ? B17 B16 B21 B15 138.7(5) . . . . ? B19 B20 B21 B17 0.3(7) . . . . ? B22 B20 B21 B17 -35.2(5) . . . . ? B15 B20 B21 B17 101.8(5) . . . . ? B14 B20 B21 B17 62.4(6) . . . . ? B19 B20 B21 B22 35.6(5) . . . . ? B15 B20 B21 B22 137.0(5) . . . . ? B14 B20 B21 B22 97.6(5) . . . . ? B19 B20 B21 B16 -65.0(6) . . . . ? B22 B20 B21 B16 -100.6(6) . . . . ? B15 B20 B21 B16 36.5(5) . . . . ? B14 B20 B21 B16 -3.0(7) . . . . ? B19 B20 B21 B15 -101.5(5) . . . . ? B22 B20 B21 B15 -137.0(5) . . . . ? B14 B20 B21 B15 -39.5(4) . . . . ? C39 B15 B21 B17 -0.7(6) . . . . ? B16 B15 B21 B17 38.1(5) . . . . ? B14 B15 B21 B17 -60.7(6) . . . . ? B20 B15 B21 B17 -100.4(6) . . . . ? C39 B15 B21 B22 61.5(6) . . . . ? B16 B15 B21 B22 100.4(5) . . . . ? B14 B15 B21 B22 1.6(6) . . . . ? B20 B15 B21 B22 -38.1(5) . . . . ? C39 B15 B21 B16 -38.8(4) . . . . ? B14 B15 B21 B16 -98.8(5) . . . . ? B20 B15 B21 B16 -138.5(5) . . . . ? C39 B15 B21 B20 99.7(5) . . . . ? B16 B15 B21 B20 138.5(5) . . . . ? B14 B15 B21 B20 39.7(4) . . . . ? B20 B19 B22 B17 101.0(6) . . . . ? B14 B19 B22 B17 59.9(7) . . . . ? B13 B19 B22 B17 -4.3(7) . . . . ? B18 B19 B22 B17 -38.2(5) . . . . ? B20 B19 B22 B18 139.1(5) . . . . ? B14 B19 B22 B18 98.1(5) . . . . ? B13 B19 B22 B18 33.8(5) . . . . ? B20 B19 B22 B21 36.9(5) . . . . ? B14 B19 B22 B21 -4.1(7) . . . . ? B13 B19 B22 B21 -68.4(6) . . . . ? B18 B19 B22 B21 -102.2(5) . . . . ? B14 B19 B22 B20 -41.0(5) . . . . ? B13 B19 B22 B20 -105.3(5) . . . . ? B18 B19 B22 B20 -139.1(5) . . . . ? C40 B17 B22 B19 1.6(7) . . . . ? B21 B17 B22 B19 -99.7(6) . . . . ? B18 B17 B22 B19 39.5(5) . . . . ? B16 B17 B22 B19 -60.6(7) . . . . ? C40 B17 B22 B18 -37.9(4) . . . . ? B21 B17 B22 B18 -139.2(5) . . . . ? B16 B17 B22 B18 -100.0(5) . . . . ? C40 B17 B22 B21 101.4(5) . . . . ? B18 B17 B22 B21 139.2(5) . . . . ? B16 B17 B22 B21 39.2(5) . . . . ? C40 B17 B22 B20 65.1(7) . . . . ? B21 B17 B22 B20 -36.2(5) . . . . ? B18 B17 B22 B20 103.0(6) . . . . ? B16 B17 B22 B20 3.0(7) . . . . ? C40 B18 B22 B19 -98.2(5) . . . . ? B13 B18 B22 B19 -35.4(5) . . . . ? B17 B18 B22 B19 -138.3(5) . . . . ? C40 B18 B22 B17 40.0(5) . . . . ? B13 B18 B22 B17 102.9(6) . . . . ? B19 B18 B22 B17 138.3(5) . . . . ? C40 B18 B22 B21 3.3(7) . . . . ? B13 B18 B22 B21 66.2(7) . . . . ? B17 B18 B22 B21 -36.7(5) . . . . ? B19 B18 B22 B21 101.6(6) . . . . ? C40 B18 B22 B20 -61.3(6) . . . . ? B13 B18 B22 B20 1.6(7) . . . . ? B17 B18 B22 B20 -101.4(6) . . . . ? B19 B18 B22 B20 36.9(5) . . . . ? B17 B21 B22 B19 103.9(6) . . . . ? B16 B21 B22 B19 63.6(6) . . . . ? B20 B21 B22 B19 -36.4(5) . . . . ? B15 B21 B22 B19 1.5(6) . . . . ? B16 B21 B22 B17 -40.3(5) . . . . ? B20 B21 B22 B17 -140.2(5) . . . . ? B15 B21 B22 B17 -102.4(5) . . . . ? B17 B21 B22 B18 36.8(5) . . . . ? B16 B21 B22 B18 -3.6(7) . . . . ? B20 B21 B22 B18 -103.5(6) . . . . ? B15 B21 B22 B18 -65.7(6) . . . . ? B17 B21 B22 B20 140.2(5) . . . . ? B16 B21 B22 B20 99.9(6) . . . . ? B15 B21 B22 B20 37.8(4) . . . . ? B21 B20 B22 B19 139.1(5) . . . . ? B15 B20 B22 B19 100.1(6) . . . . ? B14 B20 B22 B19 37.8(5) . . . . ? B19 B20 B22 B17 -103.1(6) . . . . ? B21 B20 B22 B17 36.0(5) . . . . ? B15 B20 B22 B17 -3.0(7) . . . . ? B14 B20 B22 B17 -65.3(7) . . . . ? B19 B20 B22 B18 -38.6(5) . . . . ? B21 B20 B22 B18 100.5(6) . . . . ? B15 B20 B22 B18 61.5(7) . . . . ? B14 B20 B22 B18 -0.8(7) . . . . ? B19 B20 B22 B21 -139.1(5) . . . . ? B15 B20 B22 B21 -39.0(5) . . . . ? B14 B20 B22 B21 -101.3(5) . . . . ? B8 B3 C1 C2 -37.1(4) . . . . ? B9 B3 C1 C2 -100.7(5) . . . . ? B4 B3 C1 C2 -138.3(5) . . . . ? C2 B3 C1 B4 138.3(5) . . . . ? B8 B3 C1 B4 101.2(5) . . . . ? B9 B3 C1 B4 37.6(5) . . . . ? C2 B3 C1 B5 101.3(5) . . . . ? B8 B3 C1 B5 64.2(6) . . . . ? B9 B3 C1 B5 0.6(7) . . . . ? B4 B3 C1 B5 -37.0(5) . . . . ? C2 B3 C1 B6 33.4(4) . . . . ? B8 B3 C1 B6 -3.7(6) . . . . ? B9 B3 C1 B6 -67.3(6) . . . . ? B4 B3 C1 B6 -104.9(5) . . . . ? C2 B3 C1 S1 -105.7(4) . . . . ? B8 B3 C1 S1 -142.8(4) . . . . ? B9 B3 C1 S1 153.6(4) . . . . ? B4 B3 C1 S1 116.0(5) . . . . ? B5 B4 C1 C2 -103.2(5) . . . . ? B10 B4 C1 C2 -62.1(6) . . . . ? B9 B4 C1 C2 1.6(6) . . . . ? B3 B4 C1 C2 37.9(4) . . . . ? B5 B4 C1 B3 -141.1(5) . . . . ? B10 B4 C1 B3 -100.0(5) . . . . ? B9 B4 C1 B3 -36.3(5) . . . . ? B10 B4 C1 B5 41.1(5) . . . . ? B9 B4 C1 B5 104.8(6) . . . . ? B3 B4 C1 B5 141.1(5) . . . . ? B5 B4 C1 B6 -35.9(5) . . . . ? B10 B4 C1 B6 5.2(7) . . . . ? B9 B4 C1 B6 68.9(6) . . . . ? B3 B4 C1 B6 105.2(5) . . . . ? B5 B4 C1 S1 116.5(5) . . . . ? B10 B4 C1 S1 157.6(4) . . . . ? B9 B4 C1 S1 -138.7(5) . . . . ? B3 B4 C1 S1 -102.4(5) . . . . ? B4 B5 C1 C2 102.7(5) . . . . ? B10 B5 C1 C2 62.4(6) . . . . ? B6 B5 C1 C2 -39.4(5) . . . . ? B11 B5 C1 C2 0.0(6) . . . . ? B4 B5 C1 B3 37.7(5) . . . . ? B10 B5 C1 B3 -2.7(6) . . . . ? B6 B5 C1 B3 -104.5(5) . . . . ? B11 B5 C1 B3 -65.1(6) . . . . ? B10 B5 C1 B4 -40.3(5) . . . . ? B6 B5 C1 B4 -142.2(5) . . . . ? B11 B5 C1 B4 -102.8(5) . . . . ? B4 B5 C1 B6 142.2(5) . . . . ? B10 B5 C1 B6 101.8(5) . . . . ? B11 B5 C1 B6 39.4(4) . . . . ? B4 B5 C1 S1 -111.5(5) . . . . ? B10 B5 C1 S1 -151.8(4) . . . . ? B6 B5 C1 S1 106.3(5) . . . . ? B11 B5 C1 S1 145.8(4) . . . . ? B11 B6 C1 C2 96.7(5) . . . . ? B5 B6 C1 C2 137.8(5) . . . . ? B7 B6 C1 C2 35.4(4) . . . . ? C2 B6 C1 B3 -32.6(4) . . . . ? B11 B6 C1 B3 64.1(6) . . . . ? B5 B6 C1 B3 105.2(5) . . . . ? B7 B6 C1 B3 2.8(6) . . . . ? C2 B6 C1 B4 -102.0(5) . . . . ? B11 B6 C1 B4 -5.3(7) . . . . ? B5 B6 C1 B4 35.8(5) . . . . ? B7 B6 C1 B4 -66.6(6) . . . . ? C2 B6 C1 B5 -137.8(5) . . . . ? B11 B6 C1 B5 -41.1(5) . . . . ? B7 B6 C1 B5 -102.4(5) . . . . ? C2 B6 C1 S1 104.4(4) . . . . ? B11 B6 C1 S1 -158.9(4) . . . . ? B5 B6 C1 S1 -117.8(5) . . . . ? B7 B6 C1 S1 139.8(4) . . . . ? B4 C1 C2 B3 -39.4(5) . . . . ? B5 C1 C2 B3 -105.7(5) . . . . ? B6 C1 C2 B3 -145.0(5) . . . . ? S1 C1 C2 B3 104.4(4) . . . . ? B3 C1 C2 B8 38.0(5) . . . . ? B4 C1 C2 B8 -1.4(6) . . . . ? B5 C1 C2 B8 -67.7(6) . . . . ? B6 C1 C2 B8 -107.0(5) . . . . ? S1 C1 C2 B8 142.4(4) . . . . ? B3 C1 C2 B7 105.4(5) . . . . ? B4 C1 C2 B7 66.0(6) . . . . ? B5 C1 C2 B7 -0.3(6) . . . . ? B6 C1 C2 B7 -39.6(5) . . . . ? S1 C1 C2 B7 -150.2(4) . . . . ? B3 C1 C2 B6 145.0(5) . . . . ? B4 C1 C2 B6 105.6(5) . . . . ? B5 C1 C2 B6 39.3(4) . . . . ? S1 C1 C2 B6 -110.6(4) . . . . ? B3 C1 C2 S2 -107.6(5) . . . . ? B4 C1 C2 S2 -147.0(4) . . . . ? B5 C1 C2 S2 146.7(4) . . . . ? B6 C1 C2 S2 107.4(5) . . . . ? S1 C1 C2 S2 -3.2(6) . . . . ? B8 B3 C2 C1 138.2(5) . . . . ? B9 B3 C2 C1 99.6(5) . . . . ? B4 B3 C2 C1 36.3(4) . . . . ? C1 B3 C2 B8 -138.2(5) . . . . ? B9 B3 C2 B8 -38.6(5) . . . . ? B4 B3 C2 B8 -101.9(5) . . . . ? B8 B3 C2 B7 35.7(5) . . . . ? C1 B3 C2 B7 -102.5(5) . . . . ? B9 B3 C2 B7 -2.9(7) . . . . ? B4 B3 C2 B7 -66.2(6) . . . . ? B8 B3 C2 B6 105.0(5) . . . . ? C1 B3 C2 B6 -33.1(4) . . . . ? B9 B3 C2 B6 66.5(6) . . . . ? B4 B3 C2 B6 3.2(6) . . . . ? B8 B3 C2 S2 -112.5(5) . . . . ? C1 B3 C2 S2 109.4(4) . . . . ? B9 B3 C2 S2 -151.1(4) . . . . ? B4 B3 C2 S2 145.7(4) . . . . ? B3 B8 C2 C1 -38.2(5) . . . . ? B9 B8 C2 C1 0.5(6) . . . . ? B12 B8 C2 C1 66.5(6) . . . . ? B7 B8 C2 C1 104.7(5) . . . . ? B9 B8 C2 B3 38.7(5) . . . . ? B12 B8 C2 B3 104.6(6) . . . . ? B7 B8 C2 B3 142.9(5) . . . . ? B3 B8 C2 B7 -142.9(5) . . . . ? B9 B8 C2 B7 -104.2(6) . . . . ? B12 B8 C2 B7 -38.3(5) . . . . ? B3 B8 C2 B6 -104.3(5) . . . . ? B9 B8 C2 B6 -65.6(6) . . . . ? B12 B8 C2 B6 0.3(7) . . . . ? B7 B8 C2 B6 38.6(5) . . . . ? B3 B8 C2 S2 106.4(5) . . . . ? B9 B8 C2 S2 145.1(4) . . . . ? B12 B8 C2 S2 -149.0(4) . . . . ? B7 B8 C2 S2 -110.7(5) . . . . ? B12 B7 C2 C1 -63.0(6) . . . . ? B11 B7 C2 C1 0.5(6) . . . . ? B8 B7 C2 C1 -101.4(5) . . . . ? B6 B7 C2 C1 38.8(4) . . . . ? B12 B7 C2 B3 3.5(7) . . . . ? B11 B7 C2 B3 67.0(6) . . . . ? B8 B7 C2 B3 -34.9(5) . . . . ? B6 B7 C2 B3 105.3(5) . . . . ? B12 B7 C2 B8 38.4(5) . . . . ? B11 B7 C2 B8 101.9(5) . . . . ? B6 B7 C2 B8 140.2(5) . . . . ? B12 B7 C2 B6 -101.8(5) . . . . ? B11 B7 C2 B6 -38.3(5) . . . . ? B8 B7 C2 B6 -140.2(5) . . . . ? B12 B7 C2 S2 150.7(5) . . . . ? B11 B7 C2 S2 -145.9(4) . . . . ? B8 B7 C2 S2 112.3(5) . . . . ? B6 B7 C2 S2 -107.5(5) . . . . ? B11 B6 C2 C1 -99.8(5) . . . . ? B5 B6 C2 C1 -36.0(4) . . . . ? B7 B6 C2 C1 -138.2(5) . . . . ? C1 B6 C2 B3 33.1(4) . . . . ? B11 B6 C2 B3 -66.7(6) . . . . ? B5 B6 C2 B3 -3.0(6) . . . . ? B7 B6 C2 B3 -105.2(5) . . . . ? C1 B6 C2 B8 99.8(5) . . . . ? B11 B6 C2 B8 0.0(7) . . . . ? B5 B6 C2 B8 63.8(6) . . . . ? B7 B6 C2 B8 -38.4(5) . . . . ? C1 B6 C2 B7 138.2(5) . . . . ? B11 B6 C2 B7 38.4(5) . . . . ? B5 B6 C2 B7 102.2(5) . . . . ? C1 B6 C2 S2 -109.5(4) . . . . ? B11 B6 C2 S2 150.7(4) . . . . ? B5 B6 C2 S2 -145.6(4) . . . . ? B7 B6 C2 S2 112.2(5) . . . . ? Co1 C4 C5 C6 6.3(9) . . . . ? Co1 C4 C5 C3 179.8(4) . . . . ? O1 C3 C5 C4 -137.2(5) . . . . ? C9 C3 C5 C4 38.4(9) . . . . ? O1 C3 C5 C6 36.7(7) . . . . ? C9 C3 C5 C6 -147.7(6) . . . . ? C4 C5 C6 C7 -18.6(10) . . . . ? C3 C5 C6 C7 167.7(6) . . . . ? C5 C6 C7 C8 177.7(6) . . . . ? C5 C6 C7 S1 -2.8(10) . . . . ? C6 C7 C8 O2 160.6(5) . . . . ? S1 C7 C8 O2 -19.0(7) . . . . ? C6 C7 C8 C19 -27.0(9) . . . . ? S1 C7 C8 C19 153.5(4) . . . . ? O1 C3 C9 C10 -161.9(5) . . . . ? C5 C3 C9 C10 22.7(10) . . . . ? O1 C3 C9 C13 9.3(10) . . . . ? C5 C3 C9 C13 -166.2(6) . . . . ? O1 C3 C9 Fe1 -77.1(6) . . . . ? C5 C3 C9 Fe1 107.5(6) . . . . ? C3 C9 C10 C11 171.0(6) . . . . ? C13 C9 C10 C11 -1.7(7) . . . . ? Fe1 C9 C10 C11 59.2(4) . . . . ? C3 C9 C10 Fe1 111.9(6) . . . . ? C13 C9 C10 Fe1 -60.9(4) . . . . ? C9 C10 C11 C12 0.3(7) . . . . ? Fe1 C10 C11 C12 58.6(4) . . . . ? C9 C10 C11 Fe1 -58.3(4) . . . . ? C10 C11 C12 C13 1.3(7) . . . . ? Fe1 C11 C12 C13 60.2(5) . . . . ? C10 C11 C12 Fe1 -58.9(4) . . . . ? C11 C12 C13 C9 -2.3(7) . . . . ? Fe1 C12 C13 C9 57.7(4) . . . . ? C11 C12 C13 Fe1 -60.0(4) . . . . ? C3 C9 C13 C12 -170.0(6) . . . . ? C10 C9 C13 C12 2.5(7) . . . . ? Fe1 C9 C13 C12 -58.4(4) . . . . ? C3 C9 C13 Fe1 -111.6(7) . . . . ? C10 C9 C13 Fe1 60.9(4) . . . . ? C18 C14 C15 C16 -3.7(7) . . . . ? Fe1 C14 C15 C16 -62.4(5) . . . . ? C18 C14 C15 Fe1 58.6(4) . . . . ? C14 C15 C16 C17 2.2(8) . . . . ? Fe1 C15 C16 C17 -59.5(5) . . . . ? C14 C15 C16 Fe1 61.7(5) . . . . ? C15 C16 C17 C18 0.8(8) . . . . ? Fe1 C16 C17 C18 -56.8(5) . . . . ? C15 C16 C17 Fe1 57.6(4) . . . . ? C16 C17 C18 C14 -3.3(8) . . . . ? Fe1 C17 C18 C14 -62.4(4) . . . . ? C16 C17 C18 Fe1 59.1(5) . . . . ? C15 C14 C18 C17 4.3(7) . . . . ? Fe1 C14 C18 C17 64.6(5) . . . . ? C15 C14 C18 Fe1 -60.3(4) . . . . ? O2 C8 C19 C20 159.6(6) . . . . ? C7 C8 C19 C20 -12.9(10) . . . . ? O2 C8 C19 C23 -21.7(8) . . . . ? C7 C8 C19 C23 165.8(5) . . . . ? O2 C8 C19 Fe2 -107.5(5) . . . . ? C7 C8 C19 Fe2 79.9(7) . . . . ? C23 C19 C20 C21 2.4(7) . . . . ? C8 C19 C20 C21 -178.7(6) . . . . ? Fe2 C19 C20 C21 61.5(4) . . . . ? C23 C19 C20 Fe2 -59.1(4) . . . . ? C8 C19 C20 Fe2 119.8(7) . . . . ? C19 C20 C21 C22 -3.5(7) . . . . ? Fe2 C20 C21 C22 56.8(4) . . . . ? C19 C20 C21 Fe2 -60.3(4) . . . . ? C20 C21 C22 C23 3.3(7) . . . . ? Fe2 C21 C22 C23 59.5(5) . . . . ? C20 C21 C22 Fe2 -56.3(4) . . . . ? C21 C22 C23 C19 -1.8(7) . . . . ? Fe2 C22 C23 C19 58.8(4) . . . . ? C21 C22 C23 Fe2 -60.5(5) . . . . ? C20 C19 C23 C22 -0.4(7) . . . . ? C8 C19 C23 C22 -179.4(5) . . . . ? Fe2 C19 C23 C22 -59.8(4) . . . . ? C20 C19 C23 Fe2 59.4(4) . . . . ? C8 C19 C23 Fe2 -119.6(6) . . . . ? C28 C24 C25 C26 -2.7(7) . . . . ? Fe2 C24 C25 C26 -61.1(4) . . . . ? C28 C24 C25 Fe2 58.4(5) . . . . ? C24 C25 C26 C27 1.9(7) . . . . ? Fe2 C25 C26 C27 -59.4(4) . . . . ? C24 C25 C26 Fe2 61.3(4) . . . . ? C25 C26 C27 C28 -0.5(7) . . . . ? Fe2 C26 C27 C28 -60.3(4) . . . . ? C25 C26 C27 Fe2 59.8(4) . . . . ? C26 C27 C28 C24 -1.1(7) . . . . ? Fe2 C27 C28 C24 -60.0(4) . . . . ? C26 C27 C28 Fe2 58.9(4) . . . . ? C25 C24 C28 C27 2.5(7) . . . . ? Fe2 C24 C28 C27 60.9(4) . . . . ? C25 C24 C28 Fe2 -58.4(5) . . . . ? C33 C29 C30 C31 4.8(7) . . . . ? C38 C29 C30 C31 -179.9(6) . . . . ? Co1 C29 C30 C31 -59.2(4) . . . . ? C33 C29 C30 C34 -173.0(5) . . . . ? C38 C29 C30 C34 2.3(9) . . . . ? Co1 C29 C30 C34 123.1(6) . . . . ? C33 C29 C30 Co1 64.0(4) . . . . ? C38 C29 C30 Co1 -120.8(6) . . . . ? C29 C30 C31 C32 -4.3(7) . . . . ? C34 C30 C31 C32 173.2(6) . . . . ? Co1 C30 C31 C32 -64.6(4) . . . . ? C29 C30 C31 C35 -177.7(6) . . . . ? C34 C30 C31 C35 -0.2(10) . . . . ? Co1 C30 C31 C35 122.0(6) . . . . ? C29 C30 C31 Co1 60.3(4) . . . . ? C34 C30 C31 Co1 -122.2(7) . . . . ? C30 C31 C32 C33 1.9(7) . . . . ? C35 C31 C32 C33 175.1(6) . . . . ? Co1 C31 C32 C33 -61.2(5) . . . . ? C30 C31 C32 C36 -172.8(6) . . . . ? C35 C31 C32 C36 0.3(10) . . . . ? Co1 C31 C32 C36 124.0(6) . . . . ? C30 C31 C32 Co1 63.2(4) . . . . ? C35 C31 C32 Co1 -123.7(6) . . . . ? C31 C32 C33 C29 1.0(7) . . . . ? C36 C32 C33 C29 175.6(6) . . . . ? Co1 C32 C33 C29 -56.3(4) . . . . ? C31 C32 C33 C37 -177.9(5) . . . . ? C36 C32 C33 C37 -3.3(10) . . . . ? Co1 C32 C33 C37 124.7(6) . . . . ? C31 C32 C33 Co1 57.3(4) . . . . ? C36 C32 C33 Co1 -128.1(7) . . . . ? C30 C29 C33 C32 -3.5(7) . . . . ? C38 C29 C33 C32 -179.2(5) . . . . ? Co1 C29 C33 C32 58.0(4) . . . . ? C30 C29 C33 C37 175.4(5) . . . . ? C38 C29 C33 C37 -0.3(9) . . . . ? Co1 C29 C33 C37 -123.1(6) . . . . ? C30 C29 C33 Co1 -61.6(4) . . . . ? C38 C29 C33 Co1 122.8(6) . . . . ? B21 B16 C39 C40 96.6(5) . . . . ? B15 B16 C39 C40 139.0(5) . . . . ? B17 B16 C39 C40 35.7(4) . . . . ? C40 B16 C39 B14 -101.4(5) . . . . ? B21 B16 C39 B14 -4.8(7) . . . . ? B15 B16 C39 B14 37.6(5) . . . . ? B17 B16 C39 B14 -65.7(6) . . . . ? C40 B16 C39 B15 -139.0(5) . . . . ? B21 B16 C39 B15 -42.4(5) . . . . ? B17 B16 C39 B15 -103.3(5) . . . . ? C40 B16 C39 B13 -32.3(4) . . . . ? B21 B16 C39 B13 64.3(6) . . . . ? B15 B16 C39 B13 106.8(5) . . . . ? B17 B16 C39 B13 3.4(6) . . . . ? C40 B16 C39 S3 107.1(4) . . . . ? B21 B16 C39 S3 -156.3(4) . . . . ? B15 B16 C39 S3 -113.8(5) . . . . ? B17 B16 C39 S3 142.8(4) . . . . ? B19 B14 C39 B16 63.3(7) . . . . ? B13 B14 C39 B16 104.9(6) . . . . ? B15 B14 C39 B16 -37.8(5) . . . . ? B20 B14 C39 B16 2.9(7) . . . . ? B19 B14 C39 C40 -6.3(7) . . . . ? B13 B14 C39 C40 35.3(5) . . . . ? B15 B14 C39 C40 -107.4(5) . . . . ? B20 B14 C39 C40 -66.7(6) . . . . ? B19 B14 C39 B15 101.1(6) . . . . ? B13 B14 C39 B15 142.7(5) . . . . ? B20 B14 C39 B15 40.7(5) . . . . ? B19 B14 C39 B13 -41.6(5) . . . . ? B15 B14 C39 B13 -142.7(5) . . . . ? B20 B14 C39 B13 -102.0(5) . . . . ? B19 B14 C39 S3 -149.4(5) . . . . ? B13 B14 C39 S3 -107.9(5) . . . . ? B15 B14 C39 S3 109.4(5) . . . . ? B20 B14 C39 S3 150.1(4) . . . . ? B14 B15 C39 B16 141.7(5) . . . . ? B20 B15 C39 B16 100.7(5) . . . . ? B21 B15 C39 B16 39.8(5) . . . . ? B16 B15 C39 C40 -40.0(5) . . . . ? B14 B15 C39 C40 101.7(5) . . . . ? B20 B15 C39 C40 60.7(6) . . . . ? B21 B15 C39 C40 -0.2(6) . . . . ? B16 B15 C39 B14 -141.7(5) . . . . ? B20 B15 C39 B14 -41.0(5) . . . . ? B21 B15 C39 B14 -101.9(5) . . . . ? B16 B15 C39 B13 -105.6(6) . . . . ? B14 B15 C39 B13 36.1(5) . . . . ? B20 B15 C39 B13 -4.9(7) . . . . ? B21 B15 C39 B13 -65.7(6) . . . . ? B16 B15 C39 S3 101.4(5) . . . . ? B14 B15 C39 S3 -116.9(5) . . . . ? B20 B15 C39 S3 -157.9(4) . . . . ? B21 B15 C39 S3 141.3(4) . . . . ? C40 B13 C39 B16 33.9(5) . . . . ? B18 B13 C39 B16 -2.1(6) . . . . ? B14 B13 C39 B16 -107.0(5) . . . . ? B19 B13 C39 B16 -67.1(6) . . . . ? B18 B13 C39 C40 -36.0(4) . . . . ? B14 B13 C39 C40 -140.9(5) . . . . ? B19 B13 C39 C40 -101.0(5) . . . . ? C40 B13 C39 B14 140.9(5) . . . . ? B18 B13 C39 B14 104.9(5) . . . . ? B19 B13 C39 B14 39.9(5) . . . . ? C40 B13 C39 B15 104.4(5) . . . . ? B18 B13 C39 B15 68.4(6) . . . . ? B14 B13 C39 B15 -36.5(5) . . . . ? B19 B13 C39 B15 3.4(7) . . . . ? C40 B13 C39 S3 -102.3(5) . . . . ? B18 B13 C39 S3 -138.4(4) . . . . ? B14 B13 C39 S3 116.8(5) . . . . ? B19 B13 C39 S3 156.6(4) . . . . ? B13 B18 C40 C39 -39.4(5) . . . . ? B17 B18 C40 C39 100.5(5) . . . . ? B22 B18 C40 C39 61.2(6) . . . . ? B19 B18 C40 C39 2.0(7) . . . . ? B17 B18 C40 B13 139.9(5) . . . . ? B22 B18 C40 B13 100.6(5) . . . . ? B19 B18 C40 B13 41.4(5) . . . . ? B13 B18 C40 B17 -139.9(5) . . . . ? B22 B18 C40 B17 -39.3(5) . . . . ? B19 B18 C40 B17 -98.5(5) . . . . ? B13 B18 C40 B16 -102.5(5) . . . . ? B17 B18 C40 B16 37.4(5) . . . . ? B22 B18 C40 B16 -1.9(7) . . . . ? B19 B18 C40 B16 -61.1(6) . . . . ? B13 B18 C40 S4 109.4(5) . . . . ? B17 B18 C40 S4 -110.7(5) . . . . ? B22 B18 C40 S4 -150.0(5) . . . . ? B19 B18 C40 S4 150.9(4) . . . . ? B16 C39 C40 B18 -106.1(5) . . . . ? B14 C39 C40 B18 2.7(7) . . . . ? B15 C39 C40 B18 -66.1(6) . . . . ? B13 C39 C40 B18 39.2(5) . . . . ? S3 C39 C40 B18 150.1(4) . . . . ? B16 C39 C40 B13 -145.3(5) . . . . ? B14 C39 C40 B13 -36.5(5) . . . . ? B15 C39 C40 B13 -105.3(5) . . . . ? S3 C39 C40 B13 110.9(5) . . . . ? B16 C39 C40 B17 -38.9(5) . . . . ? B14 C39 C40 B17 69.8(6) . . . . ? B15 C39 C40 B17 1.1(7) . . . . ? B13 C39 C40 B17 106.4(5) . . . . ? S3 C39 C40 B17 -142.7(4) . . . . ? B14 C39 C40 B16 108.8(5) . . . . ? B15 C39 C40 B16 40.0(5) . . . . ? B13 C39 C40 B16 145.3(5) . . . . ? S3 C39 C40 B16 -103.8(5) . . . . ? B16 C39 C40 S4 103.6(5) . . . . ? B14 C39 C40 S4 -147.6(4) . . . . ? B15 C39 C40 S4 143.6(4) . . . . ? B13 C39 C40 S4 -111.1(5) . . . . ? S3 C39 C40 S4 -0.2(6) . . . . ? C39 B13 C40 B18 -138.0(5) . . . . ? B14 B13 C40 B18 -104.2(5) . . . . ? B19 B13 C40 B18 -42.9(5) . . . . ? B18 B13 C40 C39 138.0(5) . . . . ? B14 B13 C40 C39 33.8(4) . . . . ? B19 B13 C40 C39 95.1(5) . . . . ? B18 B13 C40 B17 38.3(5) . . . . ? C39 B13 C40 B17 -99.7(5) . . . . ? B14 B13 C40 B17 -65.9(6) . . . . ? B19 B13 C40 B17 -4.6(7) . . . . ? B18 B13 C40 B16 106.8(5) . . . . ? C39 B13 C40 B16 -31.2(4) . . . . ? B14 B13 C40 B16 2.6(6) . . . . ? B19 B13 C40 B16 63.9(6) . . . . ? B18 B13 C40 S4 -113.4(5) . . . . ? C39 B13 C40 S4 108.6(5) . . . . ? B14 B13 C40 S4 142.4(4) . . . . ? B19 B13 C40 S4 -156.3(4) . . . . ? B22 B17 C40 B18 39.9(5) . . . . ? B21 B17 C40 B18 103.4(5) . . . . ? B16 B17 C40 B18 141.5(5) . . . . ? B22 B17 C40 C39 -65.0(6) . . . . ? B21 B17 C40 C39 -1.5(6) . . . . ? B18 B17 C40 C39 -104.9(5) . . . . ? B16 B17 C40 C39 36.7(4) . . . . ? B22 B17 C40 B13 2.0(7) . . . . ? B21 B17 C40 B13 65.5(6) . . . . ? B18 B17 C40 B13 -37.9(5) . . . . ? B16 B17 C40 B13 103.6(5) . . . . ? B22 B17 C40 B16 -101.7(5) . . . . ? B21 B17 C40 B16 -38.1(5) . . . . ? B18 B17 C40 B16 -141.5(5) . . . . ? B22 B17 C40 S4 153.5(5) . . . . ? B21 B17 C40 S4 -143.0(5) . . . . ? B18 B17 C40 S4 113.6(5) . . . . ? B16 B17 C40 S4 -104.8(5) . . . . ? C39 B16 C40 B18 100.6(5) . . . . ? B21 B16 C40 B18 -0.3(6) . . . . ? B15 B16 C40 B18 64.3(6) . . . . ? B17 B16 C40 B18 -37.4(5) . . . . ? B21 B16 C40 C39 -100.9(5) . . . . ? B15 B16 C40 C39 -36.2(4) . . . . ? B17 B16 C40 C39 -137.9(5) . . . . ? C39 B16 C40 B13 32.9(5) . . . . ? B21 B16 C40 B13 -68.0(6) . . . . ? B15 B16 C40 B13 -3.4(6) . . . . ? B17 B16 C40 B13 -105.1(5) . . . . ? C39 B16 C40 B17 137.9(5) . . . . ? B21 B16 C40 B17 37.1(5) . . . . ? B15 B16 C40 B17 101.7(5) . . . . ? C39 B16 C40 S4 -108.9(5) . . . . ? B21 B16 C40 S4 150.2(4) . . . . ? B15 B16 C40 S4 -145.2(4) . . . . ? B17 B16 C40 S4 113.1(5) . . . . ? Co2 C42 C43 C44 -6.1(9) . . . . ? Co2 C42 C43 C41 -175.8(4) . . . . ? O3 C41 C43 C42 140.7(6) . . . . ? C47 C41 C43 C42 -40.7(8) . . . . ? O3 C41 C43 C44 -29.6(8) . . . . ? C47 C41 C43 C44 149.0(5) . . . . ? C42 C43 C44 C45 20.7(10) . . . . ? C41 C43 C44 C45 -169.0(6) . . . . ? C43 C44 C45 C46 -177.3(6) . . . . ? C43 C44 C45 S3 0.0(10) . . . . ? C44 C45 C46 O4 -161.2(6) . . . . ? S3 C45 C46 O4 21.2(7) . . . . ? C44 C45 C46 C57 19.4(9) . . . . ? S3 C45 C46 C57 -158.1(4) . . . . ? O3 C41 C47 C48 -12.7(9) . . . . ? C43 C41 C47 C48 168.7(6) . . . . ? O3 C41 C47 C51 162.8(6) . . . . ? C43 C41 C47 C51 -15.8(10) . . . . ? O3 C41 C47 Fe3 73.6(7) . . . . ? C43 C41 C47 Fe3 -105.0(6) . . . . ? C51 C47 C48 C49 -1.7(7) . . . . ? C41 C47 C48 C49 174.6(6) . . . . ? Fe3 C47 C48 C49 59.9(4) . . . . ? C51 C47 C48 Fe3 -61.7(4) . . . . ? C41 C47 C48 Fe3 114.7(6) . . . . ? C47 C48 C49 C50 -0.5(7) . . . . ? Fe3 C48 C49 C50 59.1(5) . . . . ? C47 C48 C49 Fe3 -59.5(4) . . . . ? C48 C49 C50 C51 2.5(7) . . . . ? Fe3 C49 C50 C51 61.0(5) . . . . ? C48 C49 C50 Fe3 -58.5(4) . . . . ? C49 C50 C51 C47 -3.7(8) . . . . ? Fe3 C50 C51 C47 57.3(5) . . . . ? C49 C50 C51 Fe3 -61.0(5) . . . . ? C48 C47 C51 C50 3.3(7) . . . . ? C41 C47 C51 C50 -172.9(6) . . . . ? Fe3 C47 C51 C50 -57.7(5) . . . . ? C48 C47 C51 Fe3 61.0(4) . . . . ? C41 C47 C51 Fe3 -115.2(6) . . . . ? C56 C52 C53 C54 4.8(7) . . . . ? Fe3 C52 C53 C54 -57.5(4) . . . . ? C56 C52 C53 Fe3 62.3(5) . . . . ? C52 C53 C54 C55 -2.0(7) . . . . ? Fe3 C53 C54 C55 -59.8(5) . . . . ? C52 C53 C54 Fe3 57.8(4) . . . . ? C53 C54 C55 C56 -1.4(8) . . . . ? Fe3 C54 C55 C56 -62.9(5) . . . . ? C53 C54 C55 Fe3 61.5(5) . . . . ? C53 C52 C56 C55 -5.9(8) . . . . ? Fe3 C52 C56 C55 56.1(5) . . . . ? C53 C52 C56 Fe3 -62.0(5) . . . . ? C54 C55 C56 C52 4.6(8) . . . . ? Fe3 C55 C56 C52 -57.0(5) . . . . ? C54 C55 C56 Fe3 61.6(5) . . . . ? O4 C46 C57 C58 -161.0(6) . . . . ? C45 C46 C57 C58 18.3(9) . . . . ? O4 C46 C57 C61 16.5(9) . . . . ? C45 C46 C57 C61 -164.2(5) . . . . ? O4 C46 C57 Fe4 103.6(6) . . . . ? C45 C46 C57 Fe4 -77.1(7) . . . . ? C61 C57 C58 C59 -2.5(7) . . . . ? C46 C57 C58 C59 175.1(6) . . . . ? Fe4 C57 C58 C59 -61.4(4) . . . . ? C61 C57 C58 Fe4 58.9(4) . . . . ? C46 C57 C58 Fe4 -123.4(6) . . . . ? C57 C58 C59 C60 2.3(7) . . . . ? Fe4 C58 C59 C60 -58.5(4) . . . . ? C57 C58 C59 Fe4 60.8(4) . . . . ? C58 C59 C60 C61 -1.2(7) . . . . ? Fe4 C59 C60 C61 -58.4(4) . . . . ? C58 C59 C60 Fe4 57.2(4) . . . . ? C59 C60 C61 C57 -0.4(7) . . . . ? Fe4 C60 C61 C57 -59.3(4) . . . . ? C59 C60 C61 Fe4 58.9(4) . . . . ? C58 C57 C61 C60 1.8(7) . . . . ? C46 C57 C61 C60 -176.2(5) . . . . ? Fe4 C57 C61 C60 60.4(4) . . . . ? C58 C57 C61 Fe4 -58.6(4) . . . . ? C46 C57 C61 Fe4 123.4(5) . . . . ? C66 C62 C63 C64 -1.2(7) . . . . ? Fe4 C62 C63 C64 57.8(4) . . . . ? C66 C62 C63 Fe4 -59.0(4) . . . . ? C62 C63 C64 C65 0.8(7) . . . . ? Fe4 C63 C64 C65 59.6(4) . . . . ? C62 C63 C64 Fe4 -58.8(4) . . . . ? C63 C64 C65 C66 -0.1(7) . . . . ? Fe4 C64 C65 C66 60.6(4) . . . . ? C63 C64 C65 Fe4 -60.7(4) . . . . ? C63 C62 C66 C65 1.1(7) . . . . ? Fe4 C62 C66 C65 -58.4(4) . . . . ? C63 C62 C66 Fe4 59.6(4) . . . . ? C64 C65 C66 C62 -0.6(7) . . . . ? Fe4 C65 C66 C62 59.9(4) . . . . ? C64 C65 C66 Fe4 -60.5(4) . . . . ? C71 C67 C68 C69 -6.7(6) . . . . ? C72 C67 C68 C69 172.1(6) . . . . ? Co2 C67 C68 C69 -66.2(4) . . . . ? C71 C67 C68 C73 -176.1(5) . . . . ? C72 C67 C68 C73 2.7(10) . . . . ? Co2 C67 C68 C73 124.4(6) . . . . ? C71 C67 C68 Co2 59.5(4) . . . . ? C72 C67 C68 Co2 -121.8(6) . . . . ? C67 C68 C69 C70 5.6(7) . . . . ? C73 C68 C69 C70 174.6(5) . . . . ? Co2 C68 C69 C70 -58.0(4) . . . . ? C67 C68 C69 C74 -174.6(6) . . . . ? C73 C68 C69 C74 -5.6(10) . . . . ? Co2 C68 C69 C74 121.8(6) . . . . ? C67 C68 C69 Co2 63.6(4) . . . . ? C73 C68 C69 Co2 -127.4(6) . . . . ? C68 C69 C70 C71 -2.0(7) . . . . ? C74 C69 C70 C71 178.2(6) . . . . ? Co2 C69 C70 C71 -57.0(4) . . . . ? C68 C69 C70 C75 -179.7(6) . . . . ? C74 C69 C70 C75 0.5(10) . . . . ? Co2 C69 C70 C75 125.3(7) . . . . ? C68 C69 C70 Co2 55.0(4) . . . . ? C74 C69 C70 Co2 -124.9(6) . . . . ? C69 C70 C71 C67 -2.3(7) . . . . ? C75 C70 C71 C67 175.5(6) . . . . ? Co2 C70 C71 C67 -61.4(4) . . . . ? C69 C70 C71 C76 -176.9(6) . . . . ? C75 C70 C71 C76 0.9(11) . . . . ? Co2 C70 C71 C76 124.0(6) . . . . ? C69 C70 C71 Co2 59.2(4) . . . . ? C75 C70 C71 Co2 -123.1(7) . . . . ? C68 C67 C71 C70 5.6(7) . . . . ? C72 C67 C71 C70 -173.2(6) . . . . ? Co2 C67 C71 C70 64.8(4) . . . . ? C68 C67 C71 C76 -179.6(6) . . . . ? C72 C67 C71 C76 1.6(10) . . . . ? Co2 C67 C71 C76 -120.4(6) . . . . ? C68 C67 C71 Co2 -59.2(4) . . . . ? C72 C67 C71 Co2 122.0(6) . . . . ? C5 C4 Co1 C31 -152.1(5) . . . . ? C5 C4 Co1 C30 -114.9(6) . . . . ? C5 C4 Co1 C29 -81.6(6) . . . . ? C5 C4 Co1 C32 -160.1(5) . . . . ? C5 C4 Co1 C33 -88.1(7) . . . . ? C5 C4 Co1 S1 16.5(5) . . . . ? C5 C4 Co1 S2 111.2(5) . . . . ? C30 C31 Co1 C4 71.7(4) . . . . ? C32 C31 Co1 C4 -172.6(4) . . . . ? C35 C31 Co1 C4 -47.6(6) . . . . ? C32 C31 Co1 C30 115.7(5) . . . . ? C35 C31 Co1 C30 -119.3(7) . . . . ? C30 C31 Co1 C29 -36.6(3) . . . . ? C32 C31 Co1 C29 79.1(4) . . . . ? C35 C31 Co1 C29 -156.0(6) . . . . ? C30 C31 Co1 C32 -115.7(5) . . . . ? C35 C31 Co1 C32 125.0(7) . . . . ? C30 C31 Co1 C33 -80.8(4) . . . . ? C32 C31 Co1 C33 34.9(3) . . . . ? C35 C31 Co1 C33 159.8(6) . . . . ? C30 C31 Co1 S1 -78.0(6) . . . . ? C32 C31 Co1 S1 37.7(6) . . . . ? C35 C31 Co1 S1 162.7(3) . . . . ? C30 C31 Co1 S2 158.1(3) . . . . ? C32 C31 Co1 S2 -86.2(3) . . . . ? C35 C31 Co1 S2 38.7(6) . . . . ? C31 C30 Co1 C4 -113.0(4) . . . . ? C29 C30 Co1 C4 126.8(4) . . . . ? C34 C30 Co1 C4 12.4(6) . . . . ? C29 C30 Co1 C31 -120.2(5) . . . . ? C34 C30 Co1 C31 125.4(7) . . . . ? C31 C30 Co1 C29 120.2(5) . . . . ? C34 C30 Co1 C29 -114.4(7) . . . . ? C31 C30 Co1 C32 39.5(4) . . . . ? C29 C30 Co1 C32 -80.7(4) . . . . ? C34 C30 Co1 C32 164.9(7) . . . . ? C31 C30 Co1 C33 80.3(4) . . . . ? C29 C30 Co1 C33 -39.9(3) . . . . ? C34 C30 Co1 C33 -154.3(6) . . . . ? C31 C30 Co1 S1 149.6(3) . . . . ? C29 C30 Co1 S1 29.4(4) . . . . ? C34 C30 Co1 S1 -85.0(6) . . . . ? C31 C30 Co1 S2 -30.7(4) . . . . ? C29 C30 Co1 S2 -150.9(3) . . . . ? C34 C30 Co1 S2 94.7(6) . . . . ? C30 C29 Co1 C4 -59.9(4) . . . . ? C33 C29 Co1 C4 -175.3(3) . . . . ? C38 C29 Co1 C4 65.0(6) . . . . ? C30 C29 Co1 C31 36.8(4) . . . . ? C33 C29 Co1 C31 -78.7(4) . . . . ? C38 C29 Co1 C31 161.6(6) . . . . ? C33 C29 Co1 C30 -115.4(5) . . . . ? C38 C29 Co1 C30 124.9(7) . . . . ? C30 C29 Co1 C32 80.6(4) . . . . ? C33 C29 Co1 C32 -34.8(4) . . . . ? C38 C29 Co1 C32 -154.6(6) . . . . ? C30 C29 Co1 C33 115.4(5) . . . . ? C38 C29 Co1 C33 -119.7(7) . . . . ? C30 C29 Co1 S1 -158.2(3) . . . . ? C33 C29 Co1 S1 86.4(3) . . . . ? C38 C29 Co1 S1 -33.4(6) . . . . ? C30 C29 Co1 S2 81.7(6) . . . . ? C33 C29 Co1 S2 -33.7(7) . . . . ? C38 C29 Co1 S2 -153.4(4) . . . . ? C33 C32 Co1 C4 132.5(4) . . . . ? C31 C32 Co1 C4 12.2(6) . . . . ? C36 C32 Co1 C4 -103.2(7) . . . . ? C33 C32 Co1 C31 120.3(5) . . . . ? C36 C32 Co1 C31 -115.4(7) . . . . ? C33 C32 Co1 C30 81.3(4) . . . . ? C31 C32 Co1 C30 -39.1(3) . . . . ? C36 C32 Co1 C30 -154.4(7) . . . . ? C33 C32 Co1 C29 37.8(4) . . . . ? C31 C32 Co1 C29 -82.5(4) . . . . ? C36 C32 Co1 C29 162.1(7) . . . . ? C31 C32 Co1 C33 -120.3(5) . . . . ? C36 C32 Co1 C33 124.3(8) . . . . ? C33 C32 Co1 S1 -43.6(4) . . . . ? C31 C32 Co1 S1 -163.9(3) . . . . ? C36 C32 Co1 S1 80.7(6) . . . . ? C33 C32 Co1 S2 -141.8(3) . . . . ? C31 C32 Co1 S2 97.9(3) . . . . ? C36 C32 Co1 S2 -17.5(6) . . . . ? C32 C33 Co1 C4 -110.9(6) . . . . ? C29 C33 Co1 C4 9.4(7) . . . . ? C37 C33 Co1 C4 128.7(6) . . . . ? C32 C33 Co1 C31 -37.6(4) . . . . ? C29 C33 Co1 C31 82.7(4) . . . . ? C37 C33 Co1 C31 -158.0(6) . . . . ? C32 C33 Co1 C30 -81.2(4) . . . . ? C29 C33 Co1 C30 39.0(3) . . . . ? C37 C33 Co1 C30 158.4(6) . . . . ? C32 C33 Co1 C29 -120.3(5) . . . . ? C37 C33 Co1 C29 119.3(7) . . . . ? C29 C33 Co1 C32 120.3(5) . . . . ? C37 C33 Co1 C32 -120.4(7) . . . . ? C32 C33 Co1 S1 143.5(4) . . . . ? C29 C33 Co1 S1 -96.2(3) . . . . ? C37 C33 Co1 S1 23.1(6) . . . . ? C32 C33 Co1 S2 46.4(4) . . . . ? C29 C33 Co1 S2 166.6(3) . . . . ? C37 C33 Co1 S2 -74.0(6) . . . . ? C43 C42 Co2 C68 79.2(6) . . . . ? C43 C42 Co2 C71 151.9(6) . . . . ? C43 C42 Co2 C67 113.6(6) . . . . ? C43 C42 Co2 C69 84.5(8) . . . . ? C43 C42 Co2 C70 159.5(5) . . . . ? C43 C42 Co2 S3 -17.4(6) . . . . ? C43 C42 Co2 S4 -112.1(6) . . . . ? C69 C68 Co2 C42 176.0(3) . . . . ? C67 C68 Co2 C42 60.5(4) . . . . ? C73 C68 Co2 C42 -58.4(6) . . . . ? C69 C68 Co2 C71 76.2(4) . . . . ? C67 C68 Co2 C71 -39.2(4) . . . . ? C73 C68 Co2 C71 -158.2(6) . . . . ? C69 C68 Co2 C67 115.5(5) . . . . ? C73 C68 Co2 C67 -119.0(7) . . . . ? C67 C68 Co2 C69 -115.5(5) . . . . ? C73 C68 Co2 C69 125.6(7) . . . . ? C69 C68 Co2 C70 34.7(3) . . . . ? C67 C68 Co2 C70 -80.7(4) . . . . ? C73 C68 Co2 C70 160.3(6) . . . . ? C69 C68 Co2 S3 -86.5(3) . . . . ? C67 C68 Co2 S3 158.0(3) . . . . ? C73 C68 Co2 S3 39.1(5) . . . . ? C69 C68 Co2 S4 31.0(7) . . . . ? C67 C68 Co2 S4 -84.4(6) . . . . ? C73 C68 Co2 S4 156.6(4) . . . . ? C70 C71 Co2 C42 172.9(4) . . . . ? C67 C71 Co2 C42 -69.6(4) . . . . ? C76 C71 Co2 C42 48.1(6) . . . . ? C70 C71 Co2 C68 -79.2(4) . . . . ? C67 C71 Co2 C68 38.3(3) . . . . ? C76 C71 Co2 C68 156.1(6) . . . . ? C70 C71 Co2 C67 -117.5(5) . . . . ? C76 C71 Co2 C67 117.7(7) . . . . ? C70 C71 Co2 C69 -36.5(4) . . . . ? C67 C71 Co2 C69 81.0(4) . . . . ? C76 C71 Co2 C69 -161.2(6) . . . . ? C67 C71 Co2 C70 117.5(5) . . . . ? C76 C71 Co2 C70 -124.8(7) . . . . ? C70 C71 Co2 S3 -33.4(6) . . . . ? C67 C71 Co2 S3 84.1(5) . . . . ? C76 C71 Co2 S3 -158.2(4) . . . . ? C70 C71 Co2 S4 86.8(3) . . . . ? C67 C71 Co2 S4 -155.7(3) . . . . ? C76 C71 Co2 S4 -38.0(6) . . . . ? C68 C67 Co2 C42 -126.4(4) . . . . ? C71 C67 Co2 C42 116.1(4) . . . . ? C72 C67 Co2 C42 -3.4(6) . . . . ? C71 C67 Co2 C68 -117.5(5) . . . . ? C72 C67 Co2 C68 122.9(7) . . . . ? C68 C67 Co2 C71 117.5(5) . . . . ? C72 C67 Co2 C71 -119.6(7) . . . . ? C68 C67 Co2 C69 38.8(3) . . . . ? C71 C67 Co2 C69 -78.7(4) . . . . ? C72 C67 Co2 C69 161.7(6) . . . . ? C68 C67 Co2 C70 80.7(4) . . . . ? C71 C67 Co2 C70 -36.7(4) . . . . ? C72 C67 Co2 C70 -156.3(6) . . . . ? C68 C67 Co2 S3 -29.5(4) . . . . ? C71 C67 Co2 S3 -147.0(3) . . . . ? C72 C67 Co2 S3 93.4(6) . . . . ? C68 C67 Co2 S4 152.0(3) . . . . ? C71 C67 Co2 S4 34.5(4) . . . . ? C72 C67 Co2 S4 -85.1(6) . . . . ? C68 C69 Co2 C42 -7.8(7) . . . . ? C70 C69 Co2 C42 114.6(5) . . . . ? C74 C69 Co2 C42 -125.5(6) . . . . ? C70 C69 Co2 C68 122.4(5) . . . . ? C74 C69 Co2 C68 -117.8(7) . . . . ? C68 C69 Co2 C71 -86.0(4) . . . . ? C70 C69 Co2 C71 36.4(4) . . . . ? C74 C69 Co2 C71 156.3(6) . . . . ? C68 C69 Co2 C67 -40.1(4) . . . . ? C70 C69 Co2 C67 82.4(4) . . . . ? C74 C69 Co2 C67 -157.8(6) . . . . ? C68 C69 Co2 C70 -122.4(5) . . . . ? C74 C69 Co2 C70 119.8(7) . . . . ? C68 C69 Co2 S3 95.3(3) . . . . ? C70 C69 Co2 S3 -142.3(3) . . . . ? C74 C69 Co2 S3 -22.5(5) . . . . ? C68 C69 Co2 S4 -167.9(3) . . . . ? C70 C69 Co2 S4 -45.5(4) . . . . ? C74 C69 Co2 S4 74.3(6) . . . . ? C71 C70 Co2 C42 -11.8(6) . . . . ? C69 C70 Co2 C42 -131.5(4) . . . . ? C75 C70 Co2 C42 105.6(7) . . . . ? C71 C70 Co2 C68 84.2(4) . . . . ? C69 C70 Co2 C68 -35.6(3) . . . . ? C75 C70 Co2 C68 -158.4(7) . . . . ? C69 C70 Co2 C71 -119.7(5) . . . . ? C75 C70 Co2 C71 117.4(7) . . . . ? C71 C70 Co2 C67 39.8(4) . . . . ? C69 C70 Co2 C67 -79.9(4) . . . . ? C75 C70 Co2 C67 157.3(7) . . . . ? C71 C70 Co2 C69 119.7(5) . . . . ? C75 C70 Co2 C69 -122.9(8) . . . . ? C71 C70 Co2 S3 164.7(3) . . . . ? C69 C70 Co2 S3 45.0(4) . . . . ? C75 C70 Co2 S3 -77.9(6) . . . . ? C71 C70 Co2 S4 -97.1(3) . . . . ? C69 C70 Co2 S4 143.2(3) . . . . ? C75 C70 Co2 S4 20.3(6) . . . . ? C17 C18 Fe1 C15 -78.7(5) . . . . ? C14 C18 Fe1 C15 40.3(4) . . . . ? C17 C18 Fe1 C14 -118.9(6) . . . . ? C17 C18 Fe1 C9 162.8(4) . . . . ? C14 C18 Fe1 C9 -78.2(4) . . . . ? C14 C18 Fe1 C17 118.9(6) . . . . ? C17 C18 Fe1 C12 78.1(5) . . . . ? C14 C18 Fe1 C12 -162.9(4) . . . . ? C17 C18 Fe1 C10 -164.6(7) . . . . ? C14 C18 Fe1 C10 -45.7(9) . . . . ? C17 C18 Fe1 C13 119.7(4) . . . . ? C14 C18 Fe1 C13 -121.3(4) . . . . ? C17 C18 Fe1 C11 45.1(8) . . . . ? C14 C18 Fe1 C11 164.0(6) . . . . ? C17 C18 Fe1 C16 -34.6(4) . . . . ? C14 C18 Fe1 C16 84.3(4) . . . . ? C14 C15 Fe1 C18 -43.0(4) . . . . ? C16 C15 Fe1 C18 76.8(4) . . . . ? C16 C15 Fe1 C14 119.8(6) . . . . ? C14 C15 Fe1 C9 73.1(5) . . . . ? C16 C15 Fe1 C9 -167.1(4) . . . . ? C14 C15 Fe1 C17 -83.8(4) . . . . ? C16 C15 Fe1 C17 36.0(4) . . . . ? C14 C15 Fe1 C12 -161.6(6) . . . . ? C16 C15 Fe1 C12 -41.8(9) . . . . ? C14 C15 Fe1 C10 116.9(4) . . . . ? C16 C15 Fe1 C10 -123.3(4) . . . . ? C14 C15 Fe1 C13 34.4(11) . . . . ? C16 C15 Fe1 C13 154.2(8) . . . . ? C14 C15 Fe1 C11 159.4(4) . . . . ? C16 C15 Fe1 C11 -80.8(4) . . . . ? C14 C15 Fe1 C16 -119.8(6) . . . . ? C15 C14 Fe1 C18 112.8(5) . . . . ? C18 C14 Fe1 C15 -112.8(5) . . . . ? C15 C14 Fe1 C9 -125.5(4) . . . . ? C18 C14 Fe1 C9 121.7(4) . . . . ? C15 C14 Fe1 C17 77.8(4) . . . . ? C18 C14 Fe1 C17 -35.0(4) . . . . ? C15 C14 Fe1 C12 159.5(6) . . . . ? C18 C14 Fe1 C12 46.7(8) . . . . ? C15 C14 Fe1 C10 -83.1(4) . . . . ? C18 C14 Fe1 C10 164.1(3) . . . . ? C15 C14 Fe1 C13 -167.9(4) . . . . ? C18 C14 Fe1 C13 79.3(4) . . . . ? C15 C14 Fe1 C11 -51.0(8) . . . . ? C18 C14 Fe1 C11 -163.8(6) . . . . ? C15 C14 Fe1 C16 37.1(4) . . . . ? C18 C14 Fe1 C16 -75.7(4) . . . . ? C3 C9 Fe1 C18 44.9(6) . . . . ? C10 C9 Fe1 C18 164.7(3) . . . . ? C13 C9 Fe1 C18 -78.5(4) . . . . ? C3 C9 Fe1 C15 -39.8(6) . . . . ? C10 C9 Fe1 C15 80.1(4) . . . . ? C13 C9 Fe1 C15 -163.1(4) . . . . ? C3 C9 Fe1 C14 0.6(6) . . . . ? C10 C9 Fe1 C14 120.4(4) . . . . ? C13 C9 Fe1 C14 -122.8(4) . . . . ? C3 C9 Fe1 C17 72.5(9) . . . . ? C10 C9 Fe1 C17 -167.6(6) . . . . ? C13 C9 Fe1 C17 -50.9(8) . . . . ? C3 C9 Fe1 C12 159.8(6) . . . . ? C10 C9 Fe1 C12 -80.4(4) . . . . ? C13 C9 Fe1 C12 36.4(4) . . . . ? C3 C9 Fe1 C10 -119.8(6) . . . . ? C13 C9 Fe1 C10 116.8(5) . . . . ? C3 C9 Fe1 C13 123.4(6) . . . . ? C10 C9 Fe1 C13 -116.8(5) . . . . ? C3 C9 Fe1 C11 -156.4(6) . . . . ? C10 C9 Fe1 C11 -36.6(3) . . . . ? C13 C9 Fe1 C11 80.2(4) . . . . ? C3 C9 Fe1 C16 -68.8(11) . . . . ? C10 C9 Fe1 C16 51.0(10) . . . . ? C13 C9 Fe1 C16 167.8(8) . . . . ? C16 C17 Fe1 C18 -122.7(6) . . . . ? C18 C17 Fe1 C15 84.4(5) . . . . ? C16 C17 Fe1 C15 -38.3(4) . . . . ? C18 C17 Fe1 C14 40.3(4) . . . . ? C16 C17 Fe1 C14 -82.5(5) . . . . ? C18 C17 Fe1 C9 -39.6(9) . . . . ? C16 C17 Fe1 C9 -162.4(6) . . . . ? C18 C17 Fe1 C12 -118.8(4) . . . . ? C16 C17 Fe1 C12 118.5(4) . . . . ? C18 C17 Fe1 C10 165.2(6) . . . . ? C16 C17 Fe1 C10 42.5(9) . . . . ? C18 C17 Fe1 C13 -77.0(5) . . . . ? C16 C17 Fe1 C13 160.3(4) . . . . ? C18 C17 Fe1 C11 -160.7(4) . . . . ? C16 C17 Fe1 C11 76.5(5) . . . . ? C18 C17 Fe1 C16 122.7(6) . . . . ? C13 C12 Fe1 C18 79.7(4) . . . . ? C11 C12 Fe1 C18 -161.3(3) . . . . ? C13 C12 Fe1 C15 -172.4(6) . . . . ? C11 C12 Fe1 C15 -53.5(8) . . . . ? C13 C12 Fe1 C14 44.1(8) . . . . ? C11 C12 Fe1 C14 163.0(6) . . . . ? C13 C12 Fe1 C9 -37.8(4) . . . . ? C11 C12 Fe1 C9 81.2(4) . . . . ? C13 C12 Fe1 C17 118.3(4) . . . . ? C11 C12 Fe1 C17 -122.7(4) . . . . ? C13 C12 Fe1 C10 -82.2(4) . . . . ? C11 C12 Fe1 C10 36.7(3) . . . . ? C11 C12 Fe1 C13 118.9(5) . . . . ? C13 C12 Fe1 C11 -118.9(5) . . . . ? C13 C12 Fe1 C16 157.3(4) . . . . ? C11 C12 Fe1 C16 -83.8(4) . . . . ? C11 C10 Fe1 C18 -162.8(7) . . . . ? C9 C10 Fe1 C18 -42.7(9) . . . . ? C11 C10 Fe1 C15 118.6(4) . . . . ? C9 C10 Fe1 C15 -121.3(4) . . . . ? C11 C10 Fe1 C14 161.8(4) . . . . ? C9 C10 Fe1 C14 -78.1(4) . . . . ? C11 C10 Fe1 C9 -120.1(5) . . . . ? C11 C10 Fe1 C17 45.7(9) . . . . ? C9 C10 Fe1 C17 165.8(7) . . . . ? C11 C10 Fe1 C12 -37.4(4) . . . . ? C9 C10 Fe1 C12 82.7(4) . . . . ? C11 C10 Fe1 C13 -80.5(4) . . . . ? C9 C10 Fe1 C13 39.5(3) . . . . ? C9 C10 Fe1 C11 120.1(5) . . . . ? C11 C10 Fe1 C16 76.5(4) . . . . ? C9 C10 Fe1 C16 -163.4(4) . . . . ? C12 C13 Fe1 C18 -118.4(4) . . . . ? C9 C13 Fe1 C18 121.1(4) . . . . ? C12 C13 Fe1 C15 170.6(8) . . . . ? C9 C13 Fe1 C15 50.1(10) . . . . ? C12 C13 Fe1 C14 -163.2(4) . . . . ? C9 C13 Fe1 C14 76.3(4) . . . . ? C12 C13 Fe1 C9 120.5(5) . . . . ? C12 C13 Fe1 C17 -80.1(4) . . . . ? C9 C13 Fe1 C17 159.4(4) . . . . ? C9 C13 Fe1 C12 -120.5(5) . . . . ? C12 C13 Fe1 C10 81.2(4) . . . . ? C9 C13 Fe1 C10 -39.2(3) . . . . ? C12 C13 Fe1 C11 38.1(4) . . . . ? C9 C13 Fe1 C11 -82.4(4) . . . . ? C12 C13 Fe1 C16 -51.0(8) . . . . ? C9 C13 Fe1 C16 -171.5(5) . . . . ? C10 C11 Fe1 C18 165.6(6) . . . . ? C12 C11 Fe1 C18 45.4(8) . . . . ? C10 C11 Fe1 C15 -81.4(4) . . . . ? C12 C11 Fe1 C15 158.4(4) . . . . ? C10 C11 Fe1 C14 -44.4(8) . . . . ? C12 C11 Fe1 C14 -164.5(6) . . . . ? C10 C11 Fe1 C9 37.8(4) . . . . ? C12 C11 Fe1 C9 -82.4(4) . . . . ? C10 C11 Fe1 C17 -162.9(3) . . . . ? C12 C11 Fe1 C17 76.9(4) . . . . ? C10 C11 Fe1 C12 120.2(5) . . . . ? C12 C11 Fe1 C10 -120.2(5) . . . . ? C10 C11 Fe1 C13 82.8(4) . . . . ? C12 C11 Fe1 C13 -37.4(4) . . . . ? C10 C11 Fe1 C16 -123.9(4) . . . . ? C12 C11 Fe1 C16 115.9(4) . . . . ? C17 C16 Fe1 C18 34.4(4) . . . . ? C15 C16 Fe1 C18 -84.5(5) . . . . ? C17 C16 Fe1 C15 118.9(6) . . . . ? C17 C16 Fe1 C14 81.5(5) . . . . ? C15 C16 Fe1 C14 -37.3(4) . . . . ? C17 C16 Fe1 C9 156.7(8) . . . . ? C15 C16 Fe1 C9 37.9(10) . . . . ? C15 C16 Fe1 C17 -118.9(6) . . . . ? C17 C16 Fe1 C12 -78.5(5) . . . . ? C15 C16 Fe1 C12 162.6(4) . . . . ? C17 C16 Fe1 C10 -163.6(4) . . . . ? C15 C16 Fe1 C10 77.6(5) . . . . ? C17 C16 Fe1 C13 -42.6(8) . . . . ? C15 C16 Fe1 C13 -161.5(6) . . . . ? C17 C16 Fe1 C11 -122.1(4) . . . . ? C15 C16 Fe1 C11 119.1(4) . . . . ? C19 C20 Fe2 C24 -82.2(4) . . . . ? C21 C20 Fe2 C24 159.2(4) . . . . ? C21 C20 Fe2 C19 -118.6(5) . . . . ? C19 C20 Fe2 C23 39.7(3) . . . . ? C21 C20 Fe2 C23 -78.9(4) . . . . ? C19 C20 Fe2 C26 -166.0(3) . . . . ? C21 C20 Fe2 C26 75.4(5) . . . . ? C19 C20 Fe2 C25 -123.4(4) . . . . ? C21 C20 Fe2 C25 118.0(4) . . . . ? C19 C20 Fe2 C22 82.6(4) . . . . ? C21 C20 Fe2 C22 -36.0(4) . . . . ? C19 C20 Fe2 C27 152.6(7) . . . . ? C21 C20 Fe2 C27 34.0(10) . . . . ? C19 C20 Fe2 C28 -41.1(9) . . . . ? C21 C20 Fe2 C28 -159.7(6) . . . . ? C19 C20 Fe2 C21 118.6(5) . . . . ? C25 C24 Fe2 C20 -77.1(4) . . . . ? C28 C24 Fe2 C20 159.2(4) . . . . ? C25 C24 Fe2 C19 -121.6(4) . . . . ? C28 C24 Fe2 C19 114.8(4) . . . . ? C25 C24 Fe2 C23 -167.9(4) . . . . ? C28 C24 Fe2 C23 68.4(4) . . . . ? C25 C24 Fe2 C26 39.9(4) . . . . ? C28 C24 Fe2 C26 -83.8(4) . . . . ? C28 C24 Fe2 C25 -123.7(5) . . . . ? C25 C24 Fe2 C22 148.6(7) . . . . ? C28 C24 Fe2 C22 25.0(9) . . . . ? C25 C24 Fe2 C27 86.2(4) . . . . ? C28 C24 Fe2 C27 -37.4(4) . . . . ? C25 C24 Fe2 C28 123.7(5) . . . . ? C25 C24 Fe2 C21 -34.8(8) . . . . ? C28 C24 Fe2 C21 -158.5(6) . . . . ? C23 C19 Fe2 C20 117.8(5) . . . . ? C8 C19 Fe2 C20 -126.7(6) . . . . ? C20 C19 Fe2 C24 120.5(4) . . . . ? C23 C19 Fe2 C24 -121.7(4) . . . . ? C8 C19 Fe2 C24 -6.2(6) . . . . ? C20 C19 Fe2 C23 -117.8(5) . . . . ? C8 C19 Fe2 C23 115.5(7) . . . . ? C20 C19 Fe2 C26 42.1(9) . . . . ? C23 C19 Fe2 C26 159.9(8) . . . . ? C8 C19 Fe2 C26 -84.6(10) . . . . ? C20 C19 Fe2 C25 78.0(4) . . . . ? C23 C19 Fe2 C25 -164.2(4) . . . . ? C8 C19 Fe2 C25 -48.7(6) . . . . ? C20 C19 Fe2 C22 -80.9(4) . . . . ? C23 C19 Fe2 C22 36.9(4) . . . . ? C8 C19 Fe2 C22 152.4(6) . . . . ? C20 C19 Fe2 C27 -160.1(5) . . . . ? C23 C19 Fe2 C27 -42.3(7) . . . . ? C8 C19 Fe2 C27 73.2(7) . . . . ? C20 C19 Fe2 C28 164.3(3) . . . . ? C23 C19 Fe2 C28 -77.9(4) . . . . ? C8 C19 Fe2 C28 37.6(6) . . . . ? C20 C19 Fe2 C21 -37.9(4) . . . . ? C23 C19 Fe2 C21 79.9(4) . . . . ? C8 C19 Fe2 C21 -164.6(6) . . . . ? C22 C23 Fe2 C20 80.8(4) . . . . ? C19 C23 Fe2 C20 -38.2(3) . . . . ? C22 C23 Fe2 C24 -158.6(4) . . . . ? C19 C23 Fe2 C24 82.4(4) . . . . ? C22 C23 Fe2 C19 119.0(5) . . . . ? C22 C23 Fe2 C26 -48.1(8) . . . . ? C19 C23 Fe2 C26 -167.0(5) . . . . ? C22 C23 Fe2 C25 172.2(8) . . . . ? C19 C23 Fe2 C25 53.3(11) . . . . ? C19 C23 Fe2 C22 -119.0(5) . . . . ? C22 C23 Fe2 C27 -80.0(4) . . . . ? C19 C23 Fe2 C27 161.0(3) . . . . ? C22 C23 Fe2 C28 -120.1(4) . . . . ? C19 C23 Fe2 C28 120.9(4) . . . . ? C22 C23 Fe2 C21 37.1(4) . . . . ? C19 C23 Fe2 C21 -81.9(4) . . . . ? C25 C26 Fe2 C20 79.3(4) . . . . ? C27 C26 Fe2 C20 -161.6(3) . . . . ? C25 C26 Fe2 C24 -39.0(4) . . . . ? C27 C26 Fe2 C24 80.1(4) . . . . ? C25 C26 Fe2 C19 46.7(10) . . . . ? C27 C26 Fe2 C19 165.9(7) . . . . ? C25 C26 Fe2 C23 -164.1(5) . . . . ? C27 C26 Fe2 C23 -45.0(7) . . . . ? C27 C26 Fe2 C25 119.2(5) . . . . ? C25 C26 Fe2 C22 162.6(4) . . . . ? C27 C26 Fe2 C22 -78.2(4) . . . . ? C25 C26 Fe2 C27 -119.2(5) . . . . ? C25 C26 Fe2 C28 -82.8(4) . . . . ? C27 C26 Fe2 C28 36.4(4) . . . . ? C25 C26 Fe2 C21 120.6(4) . . . . ? C27 C26 Fe2 C21 -120.2(4) . . . . ? C24 C25 Fe2 C20 123.2(4) . . . . ? C26 C25 Fe2 C20 -121.4(4) . . . . ? C26 C25 Fe2 C24 115.4(5) . . . . ? C24 C25 Fe2 C19 80.2(4) . . . . ? C26 C25 Fe2 C19 -164.4(4) . . . . ? C24 C25 Fe2 C23 37.6(11) . . . . ? C26 C25 Fe2 C23 153.0(9) . . . . ? C24 C25 Fe2 C26 -115.4(5) . . . . ? C24 C25 Fe2 C22 -154.5(6) . . . . ? C26 C25 Fe2 C22 -39.1(8) . . . . ? C24 C25 Fe2 C27 -76.7(4) . . . . ? C26 C25 Fe2 C27 38.7(4) . . . . ? C24 C25 Fe2 C28 -35.1(4) . . . . ? C26 C25 Fe2 C28 80.3(4) . . . . ? C24 C25 Fe2 C21 166.5(3) . . . . ? C26 C25 Fe2 C21 -78.1(4) . . . . ? C23 C22 Fe2 C20 -83.3(4) . . . . ? C21 C22 Fe2 C20 36.5(4) . . . . ? C23 C22 Fe2 C24 58.4(8) . . . . ? C21 C22 Fe2 C24 178.2(6) . . . . ? C23 C22 Fe2 C19 -39.3(4) . . . . ? C21 C22 Fe2 C19 80.5(4) . . . . ? C21 C22 Fe2 C23 119.8(5) . . . . ? C23 C22 Fe2 C26 157.3(4) . . . . ? C21 C22 Fe2 C26 -83.0(4) . . . . ? C23 C22 Fe2 C25 -174.9(5) . . . . ? C21 C22 Fe2 C25 -55.1(7) . . . . ? C23 C22 Fe2 C27 114.8(4) . . . . ? C21 C22 Fe2 C27 -125.5(4) . . . . ? C23 C22 Fe2 C28 77.0(4) . . . . ? C21 C22 Fe2 C28 -163.3(3) . . . . ? C23 C22 Fe2 C21 -119.8(5) . . . . ? C28 C27 Fe2 C20 172.4(7) . . . . ? C26 C27 Fe2 C20 53.8(9) . . . . ? C28 C27 Fe2 C24 38.7(4) . . . . ? C26 C27 Fe2 C24 -79.9(4) . . . . ? C28 C27 Fe2 C19 -51.8(7) . . . . ? C26 C27 Fe2 C19 -170.4(5) . . . . ? C28 C27 Fe2 C23 -82.4(4) . . . . ? C26 C27 Fe2 C23 159.0(4) . . . . ? C28 C27 Fe2 C26 118.6(5) . . . . ? C28 C27 Fe2 C25 81.4(4) . . . . ? C26 C27 Fe2 C25 -37.2(4) . . . . ? C28 C27 Fe2 C22 -123.1(4) . . . . ? C26 C27 Fe2 C22 118.3(4) . . . . ? C26 C27 Fe2 C28 -118.6(5) . . . . ? C28 C27 Fe2 C21 -161.8(4) . . . . ? C26 C27 Fe2 C21 79.6(4) . . . . ? C27 C28 Fe2 C20 -173.0(7) . . . . ? C24 C28 Fe2 C20 -55.5(9) . . . . ? C27 C28 Fe2 C24 -117.6(5) . . . . ? C27 C28 Fe2 C19 156.3(4) . . . . ? C24 C28 Fe2 C19 -86.2(4) . . . . ? C27 C28 Fe2 C23 112.8(4) . . . . ? C24 C28 Fe2 C23 -129.7(4) . . . . ? C27 C28 Fe2 C26 -39.4(4) . . . . ? C24 C28 Fe2 C26 78.1(4) . . . . ? C27 C28 Fe2 C25 -83.0(4) . . . . ? C24 C28 Fe2 C25 34.6(4) . . . . ? C27 C28 Fe2 C22 72.1(4) . . . . ? C24 C28 Fe2 C22 -170.3(4) . . . . ? C24 C28 Fe2 C27 117.6(5) . . . . ? C27 C28 Fe2 C21 43.2(8) . . . . ? C24 C28 Fe2 C21 160.7(6) . . . . ? C22 C21 Fe2 C20 -121.5(5) . . . . ? C22 C21 Fe2 C24 -178.2(6) . . . . ? C20 C21 Fe2 C24 -56.6(8) . . . . ? C22 C21 Fe2 C19 -83.3(4) . . . . ? C20 C21 Fe2 C19 38.3(4) . . . . ? C22 C21 Fe2 C23 -37.1(4) . . . . ? C20 C21 Fe2 C23 84.4(4) . . . . ? C22 C21 Fe2 C26 114.5(4) . . . . ? C20 C21 Fe2 C26 -123.9(4) . . . . ? C22 C21 Fe2 C25 156.2(4) . . . . ? C20 C21 Fe2 C25 -82.3(4) . . . . ? C20 C21 Fe2 C22 121.5(6) . . . . ? C22 C21 Fe2 C27 70.8(4) . . . . ? C20 C21 Fe2 C27 -167.7(4) . . . . ? C22 C21 Fe2 C28 40.1(8) . . . . ? C20 C21 Fe2 C28 161.6(6) . . . . ? C56 C55 Fe3 C54 117.1(6) . . . . ? C56 C55 Fe3 C52 34.9(4) . . . . ? C54 C55 Fe3 C52 -82.1(4) . . . . ? C56 C55 Fe3 C48 166.5(5) . . . . ? C54 C55 Fe3 C48 49.4(8) . . . . ? C56 C55 Fe3 C47 -44.3(11) . . . . ? C54 C55 Fe3 C47 -161.4(9) . . . . ? C56 C55 Fe3 C50 -118.8(4) . . . . ? C54 C55 Fe3 C50 124.2(4) . . . . ? C54 C55 Fe3 C56 -117.1(6) . . . . ? C56 C55 Fe3 C49 -160.6(4) . . . . ? C54 C55 Fe3 C49 82.3(5) . . . . ? C56 C55 Fe3 C51 -79.0(5) . . . . ? C54 C55 Fe3 C51 164.0(4) . . . . ? C56 C55 Fe3 C53 79.4(4) . . . . ? C54 C55 Fe3 C53 -37.7(4) . . . . ? C53 C54 Fe3 C55 -119.2(6) . . . . ? C55 C54 Fe3 C52 80.6(4) . . . . ? C53 C54 Fe3 C52 -38.7(4) . . . . ? C55 C54 Fe3 C48 -157.5(4) . . . . ? C53 C54 Fe3 C48 83.3(4) . . . . ? C55 C54 Fe3 C47 168.2(5) . . . . ? C53 C54 Fe3 C47 48.9(7) . . . . ? C55 C54 Fe3 C50 -75.0(5) . . . . ? C53 C54 Fe3 C50 165.8(4) . . . . ? C55 C54 Fe3 C56 38.4(4) . . . . ? C53 C54 Fe3 C56 -80.9(4) . . . . ? C55 C54 Fe3 C49 -115.3(4) . . . . ? C53 C54 Fe3 C49 125.5(4) . . . . ? C55 C54 Fe3 C51 -48.1(11) . . . . ? C53 C54 Fe3 C51 -167.4(8) . . . . ? C55 C54 Fe3 C53 119.2(6) . . . . ? C56 C52 Fe3 C55 -35.8(4) . . . . ? C53 C52 Fe3 C55 82.0(4) . . . . ? C56 C52 Fe3 C54 -79.6(4) . . . . ? C53 C52 Fe3 C54 38.2(4) . . . . ? C56 C52 Fe3 C48 168.6(4) . . . . ? C53 C52 Fe3 C48 -73.6(4) . . . . ? C56 C52 Fe3 C47 127.5(4) . . . . ? C53 C52 Fe3 C47 -114.7(4) . . . . ? C56 C52 Fe3 C50 47.7(7) . . . . ? C53 C52 Fe3 C50 165.5(5) . . . . ? C53 C52 Fe3 C56 117.8(5) . . . . ? C56 C52 Fe3 C49 -155.5(8) . . . . ? C53 C52 Fe3 C49 -37.7(11) . . . . ? C56 C52 Fe3 C51 84.6(4) . . . . ? C53 C52 Fe3 C51 -157.6(4) . . . . ? C56 C52 Fe3 C53 -117.8(5) . . . . ? C47 C48 Fe3 C55 167.4(5) . . . . ? C49 C48 Fe3 C55 46.9(7) . . . . ? C47 C48 Fe3 C54 -158.0(4) . . . . ? C49 C48 Fe3 C54 81.5(4) . . . . ? C47 C48 Fe3 C52 -73.6(5) . . . . ? C49 C48 Fe3 C52 165.9(4) . . . . ? C49 C48 Fe3 C47 -120.5(5) . . . . ? C47 C48 Fe3 C50 83.2(4) . . . . ? C49 C48 Fe3 C50 -37.3(4) . . . . ? C47 C48 Fe3 C56 -46.3(11) . . . . ? C49 C48 Fe3 C56 -166.8(9) . . . . ? C47 C48 Fe3 C49 120.5(5) . . . . ? C47 C48 Fe3 C51 39.8(4) . . . . ? C49 C48 Fe3 C51 -80.7(4) . . . . ? C47 C48 Fe3 C53 -115.1(4) . . . . ? C49 C48 Fe3 C53 124.4(4) . . . . ? C48 C47 Fe3 C55 -159.9(9) . . . . ? C51 C47 Fe3 C55 -44.2(11) . . . . ? C41 C47 Fe3 C55 79.7(11) . . . . ? C48 C47 Fe3 C54 48.7(7) . . . . ? C51 C47 Fe3 C54 164.4(6) . . . . ? C41 C47 Fe3 C54 -71.7(8) . . . . ? C48 C47 Fe3 C52 126.8(4) . . . . ? C51 C47 Fe3 C52 -117.6(4) . . . . ? C41 C47 Fe3 C52 6.4(6) . . . . ? C51 C47 Fe3 C48 115.6(5) . . . . ? C41 C47 Fe3 C48 -120.4(6) . . . . ? C48 C47 Fe3 C50 -79.9(4) . . . . ? C51 C47 Fe3 C50 35.8(4) . . . . ? C41 C47 Fe3 C50 159.7(5) . . . . ? C48 C47 Fe3 C56 165.7(4) . . . . ? C51 C47 Fe3 C56 -78.7(5) . . . . ? C41 C47 Fe3 C56 45.3(6) . . . . ? C48 C47 Fe3 C49 -36.9(4) . . . . ? C51 C47 Fe3 C49 78.8(4) . . . . ? C41 C47 Fe3 C49 -157.3(5) . . . . ? C48 C47 Fe3 C51 -115.6(5) . . . . ? C41 C47 Fe3 C51 124.0(6) . . . . ? C48 C47 Fe3 C53 83.2(4) . . . . ? C51 C47 Fe3 C53 -161.2(4) . . . . ? C41 C47 Fe3 C53 -37.2(6) . . . . ? C51 C50 Fe3 C55 126.9(4) . . . . ? C49 C50 Fe3 C55 -115.2(4) . . . . ? C51 C50 Fe3 C54 167.9(4) . . . . ? C49 C50 Fe3 C54 -74.1(5) . . . . ? C51 C50 Fe3 C52 52.6(7) . . . . ? C49 C50 Fe3 C52 170.5(5) . . . . ? C51 C50 Fe3 C48 -80.2(4) . . . . ? C49 C50 Fe3 C48 37.7(4) . . . . ? C51 C50 Fe3 C47 -36.5(4) . . . . ? C49 C50 Fe3 C47 81.4(4) . . . . ? C51 C50 Fe3 C56 85.6(4) . . . . ? C49 C50 Fe3 C56 -156.5(4) . . . . ? C51 C50 Fe3 C49 -117.9(6) . . . . ? C49 C50 Fe3 C51 117.9(6) . . . . ? C51 C50 Fe3 C53 -160.3(8) . . . . ? C49 C50 Fe3 C53 -42.3(10) . . . . ? C52 C56 Fe3 C55 122.5(6) . . . . ? C52 C56 Fe3 C54 83.5(4) . . . . ? C55 C56 Fe3 C54 -39.0(4) . . . . ? C55 C56 Fe3 C52 -122.5(6) . . . . ? C52 C56 Fe3 C48 -35.3(11) . . . . ? C55 C56 Fe3 C48 -157.8(9) . . . . ? C52 C56 Fe3 C47 -71.7(5) . . . . ? C55 C56 Fe3 C47 165.8(4) . . . . ? C52 C56 Fe3 C50 -158.3(4) . . . . ? C55 C56 Fe3 C50 79.2(5) . . . . ? C52 C56 Fe3 C49 164.9(5) . . . . ? C55 C56 Fe3 C49 42.5(8) . . . . ? C52 C56 Fe3 C51 -115.0(4) . . . . ? C55 C56 Fe3 C51 122.5(4) . . . . ? C52 C56 Fe3 C53 39.2(4) . . . . ? C55 C56 Fe3 C53 -83.3(4) . . . . ? C50 C49 Fe3 C55 82.3(4) . . . . ? C48 C49 Fe3 C55 -158.5(4) . . . . ? C50 C49 Fe3 C54 124.6(4) . . . . ? C48 C49 Fe3 C54 -116.2(4) . . . . ? C50 C49 Fe3 C52 -164.8(8) . . . . ? C48 C49 Fe3 C52 -45.7(11) . . . . ? C50 C49 Fe3 C48 -119.2(5) . . . . ? C50 C49 Fe3 C47 -82.2(4) . . . . ? C48 C49 Fe3 C47 36.9(4) . . . . ? C48 C49 Fe3 C50 119.2(5) . . . . ? C50 C49 Fe3 C56 52.5(7) . . . . ? C48 C49 Fe3 C56 171.7(5) . . . . ? C50 C49 Fe3 C51 -38.1(4) . . . . ? C48 C49 Fe3 C51 81.1(4) . . . . ? C50 C49 Fe3 C53 165.4(4) . . . . ? C48 C49 Fe3 C53 -75.4(4) . . . . ? C50 C51 Fe3 C55 -72.2(5) . . . . ? C47 C51 Fe3 C55 166.0(4) . . . . ? C50 C51 Fe3 C54 -35.1(11) . . . . ? C47 C51 Fe3 C54 -156.9(8) . . . . ? C50 C51 Fe3 C52 -156.6(4) . . . . ? C47 C51 Fe3 C52 81.7(4) . . . . ? C50 C51 Fe3 C48 82.3(4) . . . . ? C47 C51 Fe3 C48 -39.5(4) . . . . ? C50 C51 Fe3 C47 121.8(6) . . . . ? C47 C51 Fe3 C50 -121.8(6) . . . . ? C50 C51 Fe3 C56 -114.5(4) . . . . ? C47 C51 Fe3 C56 123.7(4) . . . . ? C50 C51 Fe3 C49 38.1(4) . . . . ? C47 C51 Fe3 C49 -83.7(4) . . . . ? C50 C51 Fe3 C53 165.4(6) . . . . ? C47 C51 Fe3 C53 43.6(8) . . . . ? C54 C53 Fe3 C55 37.6(4) . . . . ? C52 C53 Fe3 C55 -80.4(4) . . . . ? C52 C53 Fe3 C54 -117.9(5) . . . . ? C54 C53 Fe3 C52 117.9(5) . . . . ? C54 C53 Fe3 C48 -115.1(4) . . . . ? C52 C53 Fe3 C48 126.9(4) . . . . ? C54 C53 Fe3 C47 -157.9(4) . . . . ? C52 C53 Fe3 C47 84.2(4) . . . . ? C54 C53 Fe3 C50 -41.5(10) . . . . ? C52 C53 Fe3 C50 -159.4(8) . . . . ? C54 C53 Fe3 C56 80.8(4) . . . . ? C52 C53 Fe3 C56 -37.1(4) . . . . ? C54 C53 Fe3 C49 -73.8(4) . . . . ? C52 C53 Fe3 C49 168.3(4) . . . . ? C54 C53 Fe3 C51 170.8(6) . . . . ? C52 C53 Fe3 C51 52.8(8) . . . . ? C57 C58 Fe4 C65 -154.6(7) . . . . ? C59 C58 Fe4 C65 -36.5(9) . . . . ? C59 C58 Fe4 C57 118.1(5) . . . . ? C57 C58 Fe4 C64 166.1(4) . . . . ? C59 C58 Fe4 C64 -75.8(4) . . . . ? C57 C58 Fe4 C61 -37.4(3) . . . . ? C59 C58 Fe4 C61 80.7(4) . . . . ? C57 C58 Fe4 C66 43.0(7) . . . . ? C59 C58 Fe4 C66 161.1(6) . . . . ? C57 C58 Fe4 C62 80.7(4) . . . . ? C59 C58 Fe4 C62 -161.2(4) . . . . ? C57 C58 Fe4 C60 -81.3(4) . . . . ? C59 C58 Fe4 C60 36.9(4) . . . . ? C57 C58 Fe4 C59 -118.1(5) . . . . ? C57 C58 Fe4 C63 122.9(4) . . . . ? C59 C58 Fe4 C63 -119.0(4) . . . . ? C64 C65 Fe4 C58 -52.0(9) . . . . ? C66 C65 Fe4 C58 -169.8(7) . . . . ? C64 C65 Fe4 C57 170.6(5) . . . . ? C66 C65 Fe4 C57 52.9(8) . . . . ? C66 C65 Fe4 C64 -117.7(5) . . . . ? C64 C65 Fe4 C61 -161.2(4) . . . . ? C66 C65 Fe4 C61 81.1(4) . . . . ? C64 C65 Fe4 C66 117.7(5) . . . . ? C64 C65 Fe4 C62 80.5(4) . . . . ? C66 C65 Fe4 C62 -37.2(4) . . . . ? C64 C65 Fe4 C60 -119.5(4) . . . . ? C66 C65 Fe4 C60 122.8(4) . . . . ? C64 C65 Fe4 C59 -79.7(5) . . . . ? C66 C65 Fe4 C59 162.6(4) . . . . ? C64 C65 Fe4 C63 37.9(4) . . . . ? C66 C65 Fe4 C63 -79.8(4) . . . . ? C61 C57 Fe4 C58 -120.9(5) . . . . ? C46 C57 Fe4 C58 126.4(7) . . . . ? C58 C57 Fe4 C65 159.9(6) . . . . ? C61 C57 Fe4 C65 39.0(7) . . . . ? C46 C57 Fe4 C65 -73.7(8) . . . . ? C58 C57 Fe4 C64 -41.1(9) . . . . ? C61 C57 Fe4 C64 -162.0(8) . . . . ? C46 C57 Fe4 C64 85.3(9) . . . . ? C58 C57 Fe4 C61 120.9(5) . . . . ? C46 C57 Fe4 C61 -112.6(6) . . . . ? C58 C57 Fe4 C66 -161.8(3) . . . . ? C61 C57 Fe4 C66 77.3(4) . . . . ? C46 C57 Fe4 C66 -35.4(6) . . . . ? C58 C57 Fe4 C62 -119.2(4) . . . . ? C61 C57 Fe4 C62 119.9(4) . . . . ? C46 C57 Fe4 C62 7.2(6) . . . . ? C58 C57 Fe4 C60 82.3(4) . . . . ? C61 C57 Fe4 C60 -38.7(4) . . . . ? C46 C57 Fe4 C60 -151.3(6) . . . . ? C58 C57 Fe4 C59 38.7(3) . . . . ? C61 C57 Fe4 C59 -82.2(4) . . . . ? C46 C57 Fe4 C59 165.1(6) . . . . ? C58 C57 Fe4 C63 -78.2(4) . . . . ? C61 C57 Fe4 C63 160.8(3) . . . . ? C46 C57 Fe4 C63 48.2(6) . . . . ? C65 C64 Fe4 C58 161.5(4) . . . . ? C63 C64 Fe4 C58 -79.6(4) . . . . ? C63 C64 Fe4 C65 118.9(5) . . . . ? C65 C64 Fe4 C57 -167.0(7) . . . . ? C63 C64 Fe4 C57 -48.1(9) . . . . ? C65 C64 Fe4 C61 41.3(8) . . . . ? C63 C64 Fe4 C61 160.2(5) . . . . ? C65 C64 Fe4 C66 -39.2(4) . . . . ? C63 C64 Fe4 C66 79.7(4) . . . . ? C65 C64 Fe4 C62 -82.3(4) . . . . ? C63 C64 Fe4 C62 36.6(4) . . . . ? C65 C64 Fe4 C60 77.0(5) . . . . ? C63 C64 Fe4 C60 -164.1(4) . . . . ? C65 C64 Fe4 C59 119.4(4) . . . . ? C63 C64 Fe4 C59 -121.7(4) . . . . ? C65 C64 Fe4 C63 -118.9(5) . . . . ? C60 C61 Fe4 C58 -81.1(4) . . . . ? C57 C61 Fe4 C58 36.2(3) . . . . ? C60 C61 Fe4 C65 79.7(4) . . . . ? C57 C61 Fe4 C65 -163.0(3) . . . . ? C60 C61 Fe4 C57 -117.3(5) . . . . ? C60 C61 Fe4 C64 50.4(7) . . . . ? C57 C61 Fe4 C64 167.7(5) . . . . ? C60 C61 Fe4 C66 122.6(4) . . . . ? C57 C61 Fe4 C66 -120.2(3) . . . . ? C60 C61 Fe4 C62 161.7(4) . . . . ? C57 C61 Fe4 C62 -81.0(4) . . . . ? C57 C61 Fe4 C60 117.3(5) . . . . ? C60 C61 Fe4 C59 -36.9(4) . . . . ? C57 C61 Fe4 C59 80.4(3) . . . . ? C60 C61 Fe4 C63 -173.7(7) . . . . ? C57 C61 Fe4 C63 -56.4(9) . . . . ? C62 C66 Fe4 C58 52.7(7) . . . . ? C65 C66 Fe4 C58 171.5(6) . . . . ? C62 C66 Fe4 C65 -118.8(5) . . . . ? C62 C66 Fe4 C57 83.6(4) . . . . ? C65 C66 Fe4 C57 -157.6(4) . . . . ? C62 C66 Fe4 C64 -80.5(4) . . . . ? C65 C66 Fe4 C64 38.3(4) . . . . ? C62 C66 Fe4 C61 125.6(4) . . . . ? C65 C66 Fe4 C61 -115.6(4) . . . . ? C65 C66 Fe4 C62 118.8(5) . . . . ? C62 C66 Fe4 C60 166.5(4) . . . . ? C65 C66 Fe4 C60 -74.7(4) . . . . ? C62 C66 Fe4 C59 -165.0(6) . . . . ? C65 C66 Fe4 C59 -46.2(8) . . . . ? C62 C66 Fe4 C63 -36.4(4) . . . . ? C65 C66 Fe4 C63 82.4(4) . . . . ? C63 C62 Fe4 C58 81.5(4) . . . . ? C66 C62 Fe4 C58 -158.0(3) . . . . ? C63 C62 Fe4 C65 -81.7(4) . . . . ? C66 C62 Fe4 C65 38.8(4) . . . . ? C63 C62 Fe4 C57 124.0(4) . . . . ? C66 C62 Fe4 C57 -115.5(4) . . . . ? C63 C62 Fe4 C64 -37.7(4) . . . . ? C66 C62 Fe4 C64 82.8(4) . . . . ? C63 C62 Fe4 C61 168.0(4) . . . . ? C66 C62 Fe4 C61 -71.5(4) . . . . ? C63 C62 Fe4 C66 -120.5(5) . . . . ? C63 C62 Fe4 C60 -155.3(7) . . . . ? C66 C62 Fe4 C60 -34.9(9) . . . . ? C63 C62 Fe4 C59 44.8(8) . . . . ? C66 C62 Fe4 C59 165.3(6) . . . . ? C66 C62 Fe4 C63 120.5(5) . . . . ? C59 C60 Fe4 C58 -37.5(3) . . . . ? C61 C60 Fe4 C58 82.5(4) . . . . ? C59 C60 Fe4 C65 123.6(4) . . . . ? C61 C60 Fe4 C65 -116.4(4) . . . . ? C59 C60 Fe4 C57 -80.8(4) . . . . ? C61 C60 Fe4 C57 39.3(3) . . . . ? C59 C60 Fe4 C64 82.5(4) . . . . ? C61 C60 Fe4 C64 -157.4(3) . . . . ? C59 C60 Fe4 C61 -120.1(5) . . . . ? C59 C60 Fe4 C66 165.1(3) . . . . ? C61 C60 Fe4 C66 -74.8(4) . . . . ? C59 C60 Fe4 C62 -169.1(7) . . . . ? C61 C60 Fe4 C62 -49.0(9) . . . . ? C61 C60 Fe4 C59 120.1(5) . . . . ? C59 C60 Fe4 C63 54.7(8) . . . . ? C61 C60 Fe4 C63 174.8(6) . . . . ? C60 C59 Fe4 C58 120.1(5) . . . . ? C60 C59 Fe4 C65 -73.2(4) . . . . ? C58 C59 Fe4 C65 166.6(3) . . . . ? C60 C59 Fe4 C57 82.3(4) . . . . ? C58 C59 Fe4 C57 -37.9(3) . . . . ? C60 C59 Fe4 C64 -115.7(4) . . . . ? C58 C59 Fe4 C64 124.2(4) . . . . ? C60 C59 Fe4 C61 37.4(4) . . . . ? C58 C59 Fe4 C61 -82.7(4) . . . . ? C60 C59 Fe4 C66 -38.5(8) . . . . ? C58 C59 Fe4 C66 -158.6(6) . . . . ? C60 C59 Fe4 C62 169.4(6) . . . . ? C58 C59 Fe4 C62 49.3(8) . . . . ? C58 C59 Fe4 C60 -120.1(5) . . . . ? C60 C59 Fe4 C63 -157.8(4) . . . . ? C58 C59 Fe4 C63 82.1(4) . . . . ? C62 C63 Fe4 C58 -118.5(4) . . . . ? C64 C63 Fe4 C58 121.7(4) . . . . ? C62 C63 Fe4 C65 82.0(4) . . . . ? C64 C63 Fe4 C65 -37.9(4) . . . . ? C62 C63 Fe4 C57 -76.1(4) . . . . ? C64 C63 Fe4 C57 164.0(3) . . . . ? C62 C63 Fe4 C64 119.8(5) . . . . ? C62 C63 Fe4 C61 -32.8(9) . . . . ? C64 C63 Fe4 C61 -152.6(7) . . . . ? C62 C63 Fe4 C66 36.8(4) . . . . ? C64 C63 Fe4 C66 -83.0(4) . . . . ? C64 C63 Fe4 C62 -119.8(5) . . . . ? C62 C63 Fe4 C60 158.0(6) . . . . ? C64 C63 Fe4 C60 38.1(8) . . . . ? C62 C63 Fe4 C59 -162.4(4) . . . . ? C64 C63 Fe4 C59 77.8(4) . . . . ? C6 C7 S1 C1 -87.5(5) . . . . ? C8 C7 S1 C1 92.1(4) . . . . ? C6 C7 S1 Co1 27.5(5) . . . . ? C8 C7 S1 Co1 -152.9(4) . . . . ? C2 C1 S1 C7 118.3(4) . . . . ? B3 C1 S1 C7 -175.4(4) . . . . ? B4 C1 S1 C7 -102.9(5) . . . . ? B5 C1 S1 C7 -26.4(5) . . . . ? B6 C1 S1 C7 48.0(5) . . . . ? C2 C1 S1 Co1 2.2(4) . . . . ? B3 C1 S1 Co1 68.5(4) . . . . ? B4 C1 S1 Co1 141.0(4) . . . . ? B5 C1 S1 Co1 -142.5(4) . . . . ? B6 C1 S1 Co1 -68.1(4) . . . . ? C4 Co1 S1 C7 -28.6(3) . . . . ? C31 Co1 S1 C7 122.0(5) . . . . ? C30 Co1 S1 C7 66.2(3) . . . . ? C29 Co1 S1 C7 84.4(3) . . . . ? C32 Co1 S1 C7 149.2(3) . . . . ? C33 Co1 S1 C7 124.6(3) . . . . ? S2 Co1 S1 C7 -113.6(2) . . . . ? C4 Co1 S1 C1 84.5(2) . . . . ? C31 Co1 S1 C1 -124.9(5) . . . . ? C30 Co1 S1 C1 179.2(3) . . . . ? C29 Co1 S1 C1 -162.6(2) . . . . ? C32 Co1 S1 C1 -97.8(3) . . . . ? C33 Co1 S1 C1 -122.4(2) . . . . ? S2 Co1 S1 C1 -0.60(18) . . . . ? C1 C2 S2 Co1 2.5(4) . . . . ? B3 C2 S2 Co1 -67.9(4) . . . . ? B8 C2 S2 Co1 -138.8(4) . . . . ? B7 C2 S2 Co1 146.4(4) . . . . ? B6 C2 S2 Co1 73.0(4) . . . . ? C4 Co1 S2 C2 -96.2(3) . . . . ? C31 Co1 S2 C2 160.1(3) . . . . ? C30 Co1 S2 C2 179.3(3) . . . . ? C29 Co1 S2 C2 119.1(5) . . . . ? C32 Co1 S2 C2 120.2(3) . . . . ? C33 Co1 S2 C2 94.3(3) . . . . ? S1 Co1 S2 C2 -0.9(2) . . . . ? C44 C45 S3 C39 89.1(5) . . . . ? C46 C45 S3 C39 -93.2(4) . . . . ? C44 C45 S3 Co2 -26.2(6) . . . . ? C46 C45 S3 Co2 151.5(4) . . . . ? B16 C39 S3 C45 173.7(4) . . . . ? C40 C39 S3 C45 -116.3(4) . . . . ? B14 C39 S3 C45 25.6(5) . . . . ? B15 C39 S3 C45 102.3(4) . . . . ? B13 C39 S3 C45 -49.4(5) . . . . ? B16 C39 S3 Co2 -69.9(4) . . . . ? C40 C39 S3 Co2 0.1(4) . . . . ? B14 C39 S3 Co2 142.0(5) . . . . ? B15 C39 S3 Co2 -141.3(4) . . . . ? B13 C39 S3 Co2 67.0(5) . . . . ? C42 Co2 S3 C45 28.9(3) . . . . ? C68 Co2 S3 C45 -84.1(3) . . . . ? C71 Co2 S3 C45 -125.9(5) . . . . ? C67 Co2 S3 C45 -65.4(3) . . . . ? C69 Co2 S3 C45 -123.2(3) . . . . ? C70 Co2 S3 C45 -149.1(3) . . . . ? S4 Co2 S3 C45 113.5(2) . . . . ? C42 Co2 S3 C39 -84.6(2) . . . . ? C68 Co2 S3 C39 162.4(2) . . . . ? C71 Co2 S3 C39 120.6(4) . . . . ? C67 Co2 S3 C39 -178.9(2) . . . . ? C69 Co2 S3 C39 123.3(2) . . . . ? C70 Co2 S3 C39 97.4(2) . . . . ? S4 Co2 S3 C39 0.0(2) . . . . ? B18 C40 S4 Co2 -146.5(4) . . . . ? C39 C40 S4 Co2 0.2(5) . . . . ? B13 C40 S4 Co2 -72.6(5) . . . . ? B17 C40 S4 Co2 138.0(4) . . . . ? B16 C40 S4 Co2 65.7(4) . . . . ? C42 Co2 S4 C40 94.8(2) . . . . ? C68 Co2 S4 C40 -117.5(5) . . . . ? C71 Co2 S4 C40 -159.1(2) . . . . ? C67 Co2 S4 C40 178.7(2) . . . . ? C69 Co2 S4 C40 -94.6(2) . . . . ? C70 Co2 S4 C40 -120.9(2) . . . . ? S3 Co2 S4 C40 -0.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.519 _refine_diff_density_min -0.536 _refine_diff_density_rms 0.081 #===>END #==================================================== data_COMPLEX-8 _database_code_depnum_ccdc_archive 'CCDC 785079' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H37 B10 Co S2), C H2 Cl2' _chemical_formula_sum 'C57 H76 B20 Cl2 Co2 S4' _chemical_formula_weight 1294.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.968(2) _cell_length_b 18.694(4) _cell_length_c 18.866(3) _cell_angle_alpha 115.20(2) _cell_angle_beta 94.599(10) _cell_angle_gamma 107.04(3) _cell_volume 3251.3(15) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1340 _exptl_absorpt_coefficient_mu 0.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8043 _exptl_absorpt_correction_T_max 0.8388 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30609 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0766 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12744 _reflns_number_gt 8636 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.5084P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12744 _refine_ls_number_parameters 776 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.1465 _refine_ls_wR_factor_gt 0.1357 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.0720(4) 0.8648(3) 0.6152(3) 0.0369(10) Uani 1 1 d . . . H3 H -0.0168 0.8100 0.5797 0.044 Uiso 1 1 d R . . B4 B 0.2089(5) 0.8719(3) 0.6789(3) 0.0422(11) Uani 1 1 d . . . H4 H 0.1991 0.8164 0.6905 0.051 Uiso 1 1 d R . . B5 B 0.3545(5) 0.9324(3) 0.6653(3) 0.0410(10) Uani 1 1 d . . . H5 H 0.4427 0.9090 0.6621 0.049 Uiso 1 1 d R . . B6 B 0.3087(4) 0.9618(3) 0.5929(2) 0.0343(9) Uani 1 1 d . . . H6 H 0.3518 0.9556 0.5387 0.041 Uiso 1 1 d R . . B7 B 0.2175(4) 1.0281(3) 0.6323(3) 0.0374(10) Uani 1 1 d . . . H7 H 0.2146 1.0749 0.6131 0.045 Uiso 1 1 d R . . B8 B 0.0728(5) 0.9695(3) 0.6450(3) 0.0390(10) Uani 1 1 d . . . H8 H -0.0177 0.9784 0.6321 0.047 Uiso 1 1 d R . . B9 B 0.1152(5) 0.9373(3) 0.7181(3) 0.0450(11) Uani 1 1 d . . . H9 H 0.0462 0.9344 0.7544 0.054 Uiso 1 1 d R . . B10 B 0.2933(5) 0.9824(3) 0.7506(3) 0.0444(11) Uani 1 1 d . . . H10 H 0.3415 0.9998 0.8109 0.053 Uiso 1 1 d R . . B11 B 0.3545(5) 1.0366(3) 0.6969(3) 0.0419(11) Uani 1 1 d . . . H11 H 0.4466 1.0868 0.7240 0.050 Uiso 1 1 d R . . B12 B 0.2073(5) 1.0409(3) 0.7281(3) 0.0465(12) Uani 1 1 d . . . H12 H 0.2095 1.0970 0.7778 0.056 Uiso 1 1 d R . . B13 B 0.7288(4) 0.2812(3) 0.0759(3) 0.0376(10) Uani 1 1 d . . . H13 H 0.7549 0.2688 0.1277 0.045 Uiso 1 1 d R . . B14 B 0.6334(4) 0.2010(3) -0.0225(3) 0.0428(11) Uani 1 1 d . . . H14 H 0.5952 0.1343 -0.0269 0.051 Uiso 1 1 d R . . B15 B 0.7028(4) 0.2236(3) -0.0953(3) 0.0424(11) Uani 1 1 d . . . H15 H 0.6957 0.1674 -0.1509 0.051 Uiso 1 1 d R . . B16 B 0.8417(4) 0.3176(3) -0.0438(3) 0.0407(10) Uani 1 1 d . . . H16 H 0.9390 0.3305 -0.0641 0.049 Uiso 1 1 d R . . B17 B 0.7937(5) 0.4029(3) 0.0157(3) 0.0455(11) Uani 1 1 d . . . H17 H 0.8482 0.4699 0.0390 0.055 Uiso 1 1 d R . . B18 B 0.7206(4) 0.3792(3) 0.0877(3) 0.0440(11) Uani 1 1 d . . . H18 H 0.7468 0.4267 0.1476 0.053 Uiso 1 1 d R . . B19 B 0.5810(5) 0.2842(3) 0.0356(3) 0.0479(12) Uani 1 1 d . . . H19 H 0.5020 0.2793 0.0680 0.058 Uiso 1 1 d R . . B20 B 0.5643(5) 0.2503(3) -0.0687(3) 0.0489(12) Uani 1 1 d . . . H20 H 0.4596 0.2091 -0.1084 0.059 Uiso 1 1 d R . . B21 B 0.6942(5) 0.3210(3) -0.0828(3) 0.0473(12) Uani 1 1 d . . . H21 H 0.6924 0.3401 -0.1317 0.057 Uiso 1 1 d R . . B22 B 0.6205(5) 0.3604(3) -0.0025(3) 0.0477(12) Uani 1 1 d . . . H22 H 0.5555 0.3988 -0.0038 0.057 Uiso 1 1 d R . . C1 C 0.2181(3) 0.8683(2) 0.5885(2) 0.0340(8) Uani 1 1 d . . . C2 C 0.1360(4) 0.9220(2) 0.5659(2) 0.0338(8) Uani 1 1 d . . . C3 C -0.0449(3) 0.6967(2) 0.3760(2) 0.0311(8) Uani 1 1 d . . . C4 C -0.0688(4) 0.6461(2) 0.4121(2) 0.0360(8) Uani 1 1 d . . . H4A H -0.1558 0.6102 0.3984 0.043 Uiso 1 1 calc R . . C5 C 0.0183(3) 0.6392(2) 0.4676(2) 0.0339(8) Uani 1 1 d . . . H5A H -0.0165 0.5911 0.4740 0.041 Uiso 1 1 calc R . . C6 C 0.1393(4) 0.6889(2) 0.5117(2) 0.0353(8) Uani 1 1 d . . . C7 C -0.1626(3) 0.6822(2) 0.3180(2) 0.0315(8) Uani 1 1 d . . . C8 C -0.2009(3) 0.7485(2) 0.3173(2) 0.0334(8) Uani 1 1 d . . . H8A H -0.1524 0.8045 0.3551 0.040 Uiso 1 1 calc R . . C9 C -0.3068(3) 0.7308(2) 0.2625(2) 0.0357(8) Uani 1 1 d . . . H9A H -0.3287 0.7754 0.2629 0.043 Uiso 1 1 calc R . . C10 C -0.3840(4) 0.6486(3) 0.2055(3) 0.0447(10) Uani 1 1 d . . . H10A H -0.4578 0.6376 0.1690 0.054 Uiso 1 1 calc R . . C11 C -0.3481(4) 0.5837(2) 0.2045(3) 0.0427(10) Uani 1 1 d . . . H11A H -0.3961 0.5281 0.1655 0.051 Uiso 1 1 calc R . . C12 C -0.2424(3) 0.5999(2) 0.2605(2) 0.0335(8) Uani 1 1 d . . . H12A H -0.2231 0.5545 0.2601 0.040 Uiso 1 1 calc R . . C13 C 0.2161(4) 0.6705(2) 0.5672(2) 0.0353(8) Uani 1 1 d . . . C14 C 0.3513(4) 0.6894(3) 0.5753(3) 0.0464(10) Uani 1 1 d . . . H14A H 0.3966 0.7158 0.5482 0.056 Uiso 1 1 calc R . . C15 C 0.4164(4) 0.6678(3) 0.6250(2) 0.0449(10) Uani 1 1 d . . . H15A H 0.5058 0.6786 0.6299 0.054 Uiso 1 1 calc R . . C16 C 0.3512(4) 0.6312(3) 0.6666(3) 0.0481(11) Uani 1 1 d . . . H16A H 0.3971 0.6188 0.7007 0.058 Uiso 1 1 calc R . . C17 C 0.2192(4) 0.6125(3) 0.6586(3) 0.0462(10) Uani 1 1 d . . . H17A H 0.1752 0.5861 0.6861 0.055 Uiso 1 1 calc R . . C18 C 0.1511(4) 0.6330(2) 0.6097(2) 0.0390(9) Uani 1 1 d . . . H18A H 0.0616 0.6215 0.6053 0.047 Uiso 1 1 calc R . . C19 C 0.1233(4) 0.7132(2) 0.2700(2) 0.0377(9) Uani 1 1 d . . . C20 C 0.1347(4) 0.7981(2) 0.2913(2) 0.0353(8) Uani 1 1 d . . . C21 C 0.2573(4) 0.8554(2) 0.3489(2) 0.0353(8) Uani 1 1 d . . . C22 C 0.3201(4) 0.8056(2) 0.3645(2) 0.0371(8) Uani 1 1 d . . . C23 C 0.2363(4) 0.7188(2) 0.3170(2) 0.0369(8) Uani 1 1 d . . . C24 C 0.0259(4) 0.6336(3) 0.2026(2) 0.0473(10) Uani 1 1 d . . . H24A H 0.0592 0.6191 0.1549 0.071 Uiso 1 1 calc R . . H24B H -0.0550 0.6418 0.1928 0.071 Uiso 1 1 calc R . . H24C H 0.0106 0.5886 0.2167 0.071 Uiso 1 1 calc R . . C25 C 0.0489(4) 0.8274(3) 0.2533(2) 0.0446(10) Uani 1 1 d . . . H25A H 0.0793 0.8313 0.2083 0.067 Uiso 1 1 calc R . . H25B H 0.0519 0.8820 0.2921 0.067 Uiso 1 1 calc R . . H25C H -0.0398 0.7875 0.2349 0.067 Uiso 1 1 calc R . . C26 C 0.3104(4) 0.9489(3) 0.3792(3) 0.0519(11) Uani 1 1 d . . . H26A H 0.3637 0.9764 0.4331 0.078 Uiso 1 1 calc R . . H26B H 0.2390 0.9688 0.3794 0.078 Uiso 1 1 calc R . . H26C H 0.3626 0.9618 0.3448 0.078 Uiso 1 1 calc R . . C27 C 0.4548(4) 0.8367(3) 0.4141(3) 0.0422(9) Uani 1 1 d . . . H27A H 0.5174 0.8425 0.3823 0.063 Uiso 1 1 calc R . . H27B H 0.4618 0.7969 0.4323 0.063 Uiso 1 1 calc R . . H27C H 0.4722 0.8908 0.4599 0.063 Uiso 1 1 calc R . . C28 C 0.2661(5) 0.6439(3) 0.3128(3) 0.0505(11) Uani 1 1 d . . . H28A H 0.1860 0.5996 0.3043 0.076 Uiso 1 1 calc R . . H28B H 0.3243 0.6605 0.3625 0.076 Uiso 1 1 calc R . . H28C H 0.3070 0.6238 0.2690 0.076 Uiso 1 1 calc R . . C29 C 0.7987(4) 0.2494(2) -0.0043(2) 0.0325(8) Uani 1 1 d . . . C30 C 0.8512(4) 0.3520(2) 0.0592(2) 0.0351(8) Uani 1 1 d . . . C31 C 1.0284(3) 0.2717(2) 0.1820(2) 0.0331(8) Uani 1 1 d . . . C32 C 0.9343(4) 0.1981(2) 0.1662(2) 0.0432(9) Uani 1 1 d . . . H32A H 0.9157 0.1934 0.2116 0.052 Uiso 1 1 calc R . . C33 C 0.8571(4) 0.1248(2) 0.0898(2) 0.0429(9) Uani 1 1 d . . . H33A H 0.8149 0.0761 0.0937 0.052 Uiso 1 1 calc R . . C34 C 0.8365(4) 0.1155(2) 0.0164(2) 0.0392(9) Uani 1 1 d . . . C35 C 1.0938(4) 0.3313(2) 0.2676(2) 0.0347(8) Uani 1 1 d . . . C36 C 1.1163(4) 0.4183(2) 0.3040(2) 0.0421(9) Uani 1 1 d . . . H36A H 1.0867 0.4406 0.2734 0.050 Uiso 1 1 calc R . . C37 C 1.1811(4) 0.4720(3) 0.3841(2) 0.0460(10) Uani 1 1 d . . . H37A H 1.1949 0.5295 0.4062 0.055 Uiso 1 1 calc R . . C38 C 1.2245(4) 0.4420(3) 0.4304(3) 0.0489(10) Uani 1 1 d . . . H38A H 1.2694 0.4790 0.4839 0.059 Uiso 1 1 calc R . . C39 C 1.2029(4) 0.3573(3) 0.3994(3) 0.0492(10) Uani 1 1 d . . . H39A H 1.2322 0.3365 0.4316 0.059 Uiso 1 1 calc R . . C40 C 1.1360(4) 0.3023(2) 0.3184(2) 0.0385(9) Uani 1 1 d . . . H40A H 1.1191 0.2445 0.2980 0.046 Uiso 1 1 calc R . . C41 C 0.7462(4) 0.0384(2) -0.0562(2) 0.0415(9) Uani 1 1 d . . . C42 C 0.6335(4) -0.0157(2) -0.0484(3) 0.0449(10) Uani 1 1 d . . . H42A H 0.6192 -0.0046 0.0026 0.054 Uiso 1 1 calc R . . C43 C 0.5446(4) -0.0850(3) -0.1158(3) 0.0469(11) Uani 1 1 d . . . H43A H 0.4716 -0.1207 -0.1099 0.056 Uiso 1 1 calc R . . C44 C 0.5625(5) -0.1013(3) -0.1901(3) 0.0505(12) Uani 1 1 d . . . H44A H 0.4984 -0.1459 -0.2349 0.061 Uiso 1 1 calc R . . C45 C 0.6719(5) -0.0541(3) -0.2009(3) 0.0534(12) Uani 1 1 d . . . H45A H 0.6858 -0.0685 -0.2524 0.064 Uiso 1 1 calc R . . C46 C 0.7655(4) 0.0178(3) -0.1325(2) 0.0461(10) Uani 1 1 d . . . H46A H 0.8403 0.0510 -0.1395 0.055 Uiso 1 1 calc R . . C47 C 1.2164(4) 0.2904(3) 0.0125(2) 0.0417(9) Uani 1 1 d . . . C48 C 1.2678(4) 0.3722(3) 0.0797(2) 0.0414(9) Uani 1 1 d . . . C49 C 1.2951(4) 0.3647(3) 0.1504(2) 0.0413(9) Uani 1 1 d . . . C50 C 1.2649(4) 0.2774(3) 0.1274(2) 0.0395(9) Uani 1 1 d . . . C51 C 1.2118(4) 0.2304(3) 0.0421(2) 0.0394(9) Uani 1 1 d . . . C52 C 1.1860(4) 0.2715(3) -0.0736(2) 0.0506(11) Uani 1 1 d . . . H52A H 1.1441 0.3082 -0.0784 0.076 Uiso 1 1 calc R . . H52B H 1.1283 0.2135 -0.1061 0.076 Uiso 1 1 calc R . . H52C H 1.2659 0.2806 -0.0916 0.076 Uiso 1 1 calc R . . C53 C 1.2956(4) 0.4542(3) 0.0757(3) 0.0468(10) Uani 1 1 d . . . H53A H 1.3827 0.4726 0.0682 0.070 Uiso 1 1 calc R . . H53B H 1.2887 0.4967 0.1251 0.070 Uiso 1 1 calc R . . H53C H 1.2332 0.4455 0.0314 0.070 Uiso 1 1 calc R . . C54 C 1.3713(4) 0.4360(3) 0.2335(3) 0.0491(10) Uani 1 1 d . . . H54A H 1.3600 0.4156 0.2723 0.074 Uiso 1 1 calc R . . H54B H 1.3395 0.4817 0.2469 0.074 Uiso 1 1 calc R . . H54C H 1.4627 0.4558 0.2339 0.074 Uiso 1 1 calc R . . C55 C 1.2967(4) 0.2398(3) 0.1772(3) 0.0454(10) Uani 1 1 d . . . H55A H 1.3813 0.2353 0.1738 0.068 Uiso 1 1 calc R . . H55B H 1.2315 0.1843 0.1581 0.068 Uiso 1 1 calc R . . H55C H 1.2982 0.2751 0.2322 0.068 Uiso 1 1 calc R . . C56 C 1.1744(4) 0.1368(3) -0.0090(3) 0.0478(10) Uani 1 1 d . . . H56A H 1.2482 0.1252 -0.0287 0.072 Uiso 1 1 calc R . . H56B H 1.1027 0.1166 -0.0538 0.072 Uiso 1 1 calc R . . H56C H 1.1483 0.1086 0.0225 0.072 Uiso 1 1 calc R . . C57 C 0.7025(4) 0.7670(3) 0.4854(3) 0.0576(12) Uani 1 1 d . . . H57A H 0.7902 0.7653 0.4876 0.069 Uiso 1 1 calc R . . H57B H 0.6913 0.7961 0.4547 0.069 Uiso 1 1 calc R . . Cl1 Cl 0.58858(11) 0.66388(7) 0.43568(7) 0.0527(3) Uani 1 1 d . . . Cl2 Cl 0.68832(11) 0.82287(7) 0.58054(7) 0.0545(3) Uani 1 1 d . . . Co1 Co 0.12702(5) 0.77894(3) 0.39241(3) 0.03373(13) Uani 1 1 d . . . Co2 Co 1.09304(5) 0.29736(3) 0.09843(3) 0.03431(13) Uani 1 1 d . . . S1 S 0.22283(9) 0.77798(6) 0.49906(5) 0.0339(2) Uani 1 1 d . . . S2 S 0.05958(9) 0.88526(6) 0.46535(5) 0.0351(2) Uani 1 1 d . . . S3 S 0.92095(9) 0.20183(6) -0.00036(6) 0.0350(2) Uani 1 1 d . . . S4 S 1.01017(9) 0.40069(6) 0.12481(6) 0.0371(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.038(2) 0.034(2) 0.032(2) 0.0107(18) 0.0121(18) 0.0093(18) B4 0.056(3) 0.028(2) 0.033(2) 0.0084(18) 0.008(2) 0.011(2) B5 0.041(2) 0.032(2) 0.033(2) 0.0028(18) -0.0022(19) 0.0120(19) B6 0.030(2) 0.032(2) 0.029(2) 0.0089(17) 0.0044(17) 0.0055(17) B7 0.034(2) 0.030(2) 0.032(2) 0.0073(17) -0.0005(18) 0.0051(17) B8 0.040(2) 0.039(2) 0.039(2) 0.016(2) 0.0143(19) 0.0178(19) B9 0.044(3) 0.051(3) 0.032(2) 0.015(2) 0.009(2) 0.013(2) B10 0.051(3) 0.033(2) 0.036(2) 0.0111(19) 0.001(2) 0.008(2) B11 0.048(3) 0.031(2) 0.031(2) 0.0084(18) -0.0063(19) 0.0084(19) B12 0.058(3) 0.029(2) 0.028(2) -0.0029(17) 0.002(2) 0.011(2) B13 0.035(2) 0.034(2) 0.038(2) 0.0103(18) 0.0148(19) 0.0138(18) B14 0.028(2) 0.037(2) 0.047(3) 0.007(2) 0.0079(19) 0.0114(18) B15 0.037(2) 0.049(3) 0.033(2) 0.010(2) -0.0004(18) 0.021(2) B16 0.031(2) 0.056(3) 0.043(3) 0.029(2) 0.0083(19) 0.018(2) B17 0.043(3) 0.039(2) 0.049(3) 0.018(2) 0.003(2) 0.013(2) B18 0.035(2) 0.035(2) 0.048(3) 0.005(2) 0.007(2) 0.0175(19) B19 0.034(2) 0.046(3) 0.055(3) 0.015(2) 0.012(2) 0.015(2) B20 0.031(2) 0.052(3) 0.050(3) 0.014(2) 0.001(2) 0.016(2) B21 0.032(2) 0.059(3) 0.045(3) 0.020(2) -0.001(2) 0.018(2) B22 0.040(3) 0.049(3) 0.048(3) 0.014(2) 0.003(2) 0.023(2) C1 0.0297(18) 0.0321(18) 0.0280(18) 0.0079(15) 0.0007(14) 0.0059(15) C2 0.0317(19) 0.0311(18) 0.0310(18) 0.0107(15) 0.0059(15) 0.0079(15) C3 0.0258(17) 0.0288(17) 0.0325(19) 0.0078(15) 0.0074(14) 0.0117(14) C4 0.0292(18) 0.0343(19) 0.036(2) 0.0136(16) 0.0014(15) 0.0062(15) C5 0.0303(18) 0.0329(18) 0.0340(19) 0.0119(16) 0.0072(15) 0.0117(15) C6 0.0290(18) 0.0350(19) 0.040(2) 0.0147(16) 0.0062(15) 0.0138(15) C7 0.0322(18) 0.0241(16) 0.0293(18) 0.0100(14) 0.0024(14) 0.0036(14) C8 0.0228(17) 0.0296(18) 0.039(2) 0.0136(16) 0.0013(15) 0.0030(14) C9 0.0244(18) 0.0350(19) 0.044(2) 0.0148(17) 0.0084(16) 0.0109(15) C10 0.033(2) 0.045(2) 0.046(2) 0.0174(19) -0.0076(17) 0.0114(17) C11 0.0258(18) 0.0298(19) 0.049(2) 0.0070(17) -0.0064(16) 0.0004(15) C12 0.0267(17) 0.0283(17) 0.039(2) 0.0120(15) 0.0071(15) 0.0075(14) C13 0.0290(18) 0.0273(17) 0.044(2) 0.0137(16) 0.0014(16) 0.0101(14) C14 0.033(2) 0.054(3) 0.042(2) 0.015(2) 0.0015(17) 0.0164(19) C15 0.029(2) 0.044(2) 0.042(2) 0.0070(18) -0.0041(17) 0.0108(17) C16 0.035(2) 0.044(2) 0.046(2) 0.0107(19) -0.0092(18) 0.0104(18) C17 0.041(2) 0.051(2) 0.047(2) 0.021(2) 0.0050(18) 0.0218(19) C18 0.039(2) 0.040(2) 0.034(2) 0.0131(17) 0.0032(16) 0.0173(17) C19 0.0343(19) 0.036(2) 0.0301(19) 0.0104(16) 0.0093(16) 0.0043(16) C20 0.0336(19) 0.0358(19) 0.0302(18) 0.0136(16) 0.0036(15) 0.0083(16) C21 0.036(2) 0.0323(19) 0.0287(18) 0.0110(15) 0.0041(15) 0.0064(15) C22 0.0334(19) 0.037(2) 0.034(2) 0.0138(16) 0.0078(16) 0.0093(16) C23 0.037(2) 0.041(2) 0.037(2) 0.0236(17) 0.0152(16) 0.0112(16) C24 0.047(2) 0.036(2) 0.035(2) 0.0043(17) 0.0048(18) 0.0028(18) C25 0.038(2) 0.052(2) 0.039(2) 0.0227(19) -0.0008(17) 0.0116(18) C26 0.040(2) 0.031(2) 0.071(3) 0.019(2) 0.010(2) 0.0023(17) C27 0.0307(19) 0.043(2) 0.052(2) 0.0223(19) 0.0126(18) 0.0104(17) C28 0.058(3) 0.038(2) 0.055(3) 0.017(2) 0.019(2) 0.024(2) C29 0.0339(19) 0.0345(19) 0.0249(17) 0.0104(15) 0.0086(14) 0.0118(15) C30 0.0329(19) 0.0303(18) 0.036(2) 0.0102(16) 0.0062(16) 0.0122(15) C31 0.0304(18) 0.0339(19) 0.036(2) 0.0128(16) 0.0063(15) 0.0192(15) C32 0.046(2) 0.035(2) 0.036(2) 0.0125(17) 0.0029(18) 0.0068(18) C33 0.051(2) 0.0294(19) 0.040(2) 0.0120(17) 0.0031(18) 0.0124(18) C34 0.036(2) 0.035(2) 0.038(2) 0.0134(17) 0.0029(17) 0.0088(16) C35 0.0353(19) 0.0320(19) 0.0350(19) 0.0146(16) 0.0114(16) 0.0108(15) C36 0.052(2) 0.033(2) 0.039(2) 0.0170(17) 0.0148(19) 0.0125(18) C37 0.057(3) 0.038(2) 0.039(2) 0.0189(18) 0.0198(19) 0.0072(19) C38 0.050(2) 0.041(2) 0.037(2) 0.0108(18) 0.0052(19) 0.0047(19) C39 0.048(2) 0.048(2) 0.041(2) 0.0148(19) 0.0011(19) 0.016(2) C40 0.044(2) 0.037(2) 0.0293(19) 0.0150(16) 0.0136(16) 0.0064(17) C41 0.046(2) 0.0290(19) 0.043(2) 0.0128(17) -0.0044(18) 0.0150(17) C42 0.043(2) 0.0261(18) 0.045(2) 0.0067(17) -0.0080(18) 0.0066(16) C43 0.045(2) 0.033(2) 0.046(2) 0.0101(18) -0.0190(19) 0.0124(17) C44 0.057(3) 0.035(2) 0.049(3) 0.0167(19) -0.022(2) 0.018(2) C45 0.050(3) 0.045(2) 0.045(2) 0.013(2) -0.022(2) 0.010(2) C46 0.050(2) 0.036(2) 0.036(2) 0.0045(17) -0.0039(18) 0.0179(19) C47 0.040(2) 0.045(2) 0.037(2) 0.0158(18) 0.0059(17) 0.0176(18) C48 0.033(2) 0.047(2) 0.039(2) 0.0164(18) 0.0093(17) 0.0124(17) C49 0.0290(19) 0.045(2) 0.039(2) 0.0128(18) 0.0010(16) 0.0116(17) C50 0.0252(18) 0.049(2) 0.044(2) 0.0208(19) 0.0076(16) 0.0156(16) C51 0.0293(19) 0.042(2) 0.041(2) 0.0145(18) 0.0129(16) 0.0121(16) C52 0.050(3) 0.052(3) 0.039(2) 0.015(2) 0.0067(19) 0.013(2) C53 0.039(2) 0.038(2) 0.055(3) 0.0194(19) 0.0160(19) 0.0070(18) C54 0.039(2) 0.049(2) 0.041(2) 0.0145(19) -0.0009(18) 0.0045(19) C55 0.039(2) 0.049(2) 0.054(3) 0.026(2) 0.0089(19) 0.0229(19) C56 0.047(2) 0.040(2) 0.053(3) 0.017(2) 0.016(2) 0.0192(19) C57 0.042(2) 0.060(3) 0.056(3) 0.014(2) 0.016(2) 0.019(2) Cl1 0.0487(6) 0.0562(6) 0.0460(6) 0.0161(5) 0.0132(5) 0.0211(5) Cl2 0.0471(6) 0.0560(6) 0.0500(6) 0.0173(5) 0.0195(5) 0.0146(5) Co1 0.0307(3) 0.0304(3) 0.0312(3) 0.0098(2) 0.0030(2) 0.0075(2) Co2 0.0327(3) 0.0318(3) 0.0363(3) 0.0143(2) 0.0036(2) 0.0127(2) S1 0.0312(4) 0.0304(4) 0.0310(5) 0.0097(4) 0.0034(4) 0.0075(4) S2 0.0319(5) 0.0310(4) 0.0320(5) 0.0087(4) 0.0017(4) 0.0084(4) S3 0.0339(5) 0.0317(5) 0.0371(5) 0.0142(4) 0.0038(4) 0.0132(4) S4 0.0341(5) 0.0326(5) 0.0401(5) 0.0142(4) 0.0019(4) 0.0126(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 B3 C1 1.710(6) . ? B3 C2 1.737(6) . ? B3 B9 1.752(6) . ? B3 B4 1.782(7) . ? B3 B8 1.789(6) . ? B3 H3 1.0821 . ? B4 C1 1.691(6) . ? B4 B5 1.775(7) . ? B4 B9 1.785(7) . ? B4 B10 1.802(6) . ? B4 H4 1.1257 . ? B5 C1 1.701(5) . ? B5 B6 1.763(7) . ? B5 B11 1.779(6) . ? B5 B10 1.782(7) . ? B5 H5 1.1682 . ? B6 C1 1.700(6) . ? B6 C2 1.761(6) . ? B6 B11 1.776(6) . ? B6 B7 1.776(6) . ? B6 H6 1.1360 . ? B7 C2 1.722(5) . ? B7 B12 1.737(7) . ? B7 B8 1.745(6) . ? B7 B11 1.781(6) . ? B7 H7 1.0859 . ? B8 C2 1.701(6) . ? B8 B12 1.763(6) . ? B8 B9 1.801(7) . ? B8 H8 1.0796 . ? B9 B10 1.818(7) . ? B9 B12 1.822(7) . ? B9 H9 1.0660 . ? B10 B11 1.758(7) . ? B10 B12 1.790(7) . ? B10 H10 1.0810 . ? B11 B12 1.774(8) . ? B11 H11 1.0559 . ? B12 H12 1.0607 . ? B13 C29 1.707(5) . ? B13 C30 1.742(6) . ? B13 B19 1.762(7) . ? B13 B18 1.781(7) . ? B13 B14 1.785(6) . ? B13 H13 1.1306 . ? B14 C29 1.702(6) . ? B14 B15 1.765(7) . ? B14 B19 1.767(7) . ? B14 B20 1.781(7) . ? B14 H14 1.1568 . ? B15 C29 1.731(6) . ? B15 B16 1.759(7) . ? B15 B21 1.767(7) . ? B15 B20 1.779(7) . ? B15 H15 1.1004 . ? B16 C29 1.708(6) . ? B16 C30 1.749(6) . ? B16 B21 1.753(6) . ? B16 B17 1.772(7) . ? B16 H16 1.1562 . ? B17 C30 1.705(6) . ? B17 B22 1.771(7) . ? B17 B18 1.779(7) . ? B17 B21 1.806(7) . ? B17 H17 1.0821 . ? B18 C30 1.709(6) . ? B18 B19 1.774(7) . ? B18 B22 1.786(7) . ? B18 H18 1.0439 . ? B19 B20 1.766(8) . ? B19 B22 1.815(8) . ? B19 H19 1.1031 . ? B20 B21 1.762(8) . ? B20 B22 1.765(7) . ? B20 H20 1.1507 . ? B21 B22 1.756(7) . ? B21 H21 1.1231 . ? B22 H22 1.1562 . ? C1 C2 1.684(5) . ? C1 S1 1.828(4) . ? C2 S2 1.752(4) . ? C3 C4 1.363(5) . ? C3 C7 1.501(5) . ? C3 Co1 1.954(4) . ? C4 C5 1.433(5) . ? C4 H4A 0.9300 . ? C5 C6 1.326(5) . ? C5 H5A 0.9300 . ? C6 C13 1.502(5) . ? C6 S1 1.775(4) . ? C7 C12 1.395(5) . ? C7 C8 1.425(5) . ? C8 C9 1.349(5) . ? C8 H8A 0.9300 . ? C9 C10 1.385(5) . ? C9 H9A 0.9300 . ? C10 C11 1.374(6) . ? C10 H10A 0.9300 . ? C11 C12 1.369(5) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C18 1.386(6) . ? C13 C14 1.399(5) . ? C14 C15 1.391(6) . ? C14 H14A 0.9300 . ? C15 C16 1.361(6) . ? C15 H15A 0.9300 . ? C16 C17 1.366(6) . ? C16 H16A 0.9300 . ? C17 C18 1.384(6) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C19 C23 1.415(6) . ? C19 C20 1.423(5) . ? C19 C24 1.487(5) . ? C19 Co1 2.093(4) . ? C20 C21 1.438(5) . ? C20 C25 1.494(5) . ? C20 Co1 2.088(4) . ? C21 C22 1.415(6) . ? C21 C26 1.491(5) . ? C21 Co1 2.178(4) . ? C22 C23 1.427(5) . ? C22 C27 1.486(5) . ? C22 Co1 2.190(4) . ? C23 C28 1.500(6) . ? C23 Co1 2.103(4) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.652(5) . ? C29 S3 1.826(4) . ? C30 S4 1.780(4) . ? C31 C32 1.348(5) . ? C31 C35 1.476(5) . ? C31 Co2 1.959(4) . ? C32 C33 1.454(5) . ? C32 H32A 0.9300 . ? C33 C34 1.311(6) . ? C33 H33A 0.9300 . ? C34 C41 1.483(5) . ? C34 S3 1.780(4) . ? C35 C40 1.396(6) . ? C35 C36 1.402(5) . ? C36 C37 1.384(6) . ? C36 H36A 0.9300 . ? C37 C38 1.347(6) . ? C37 H37A 0.9300 . ? C38 C39 1.369(6) . ? C38 H38A 0.9300 . ? C39 C40 1.404(5) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 C46 1.373(6) . ? C41 C42 1.413(6) . ? C42 C43 1.380(5) . ? C42 H42A 0.9300 . ? C43 C44 1.345(7) . ? C43 H43A 0.9300 . ? C44 C45 1.352(7) . ? C44 H44A 0.9300 . ? C45 C46 1.424(5) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 C48 1.412(6) . ? C47 C51 1.441(6) . ? C47 C52 1.493(6) . ? C47 Co2 2.180(4) . ? C48 C49 1.417(6) . ? C48 C53 1.510(6) . ? C48 Co2 2.171(4) . ? C49 C50 1.422(6) . ? C49 C54 1.512(5) . ? C49 Co2 2.103(4) . ? C50 C51 1.430(6) . ? C50 C55 1.467(6) . ? C50 Co2 2.100(4) . ? C51 C56 1.496(5) . ? C51 Co2 2.107(4) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 Cl2 1.698(5) . ? C57 Cl1 1.738(5) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? Co1 S1 2.2037(11) . ? Co1 S2 2.2555(12) . ? Co2 S3 2.2027(14) . ? Co2 S4 2.2557(12) . ? 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 C1 B3 C2 58.5(2) . . ? C1 B3 B9 104.9(3) . . ? C2 B3 B9 106.6(3) . . ? C1 B3 B4 57.9(2) . . ? C2 B3 B4 106.3(3) . . ? B9 B3 B4 60.7(3) . . ? C1 B3 B8 103.7(3) . . ? C2 B3 B8 57.7(2) . . ? B9 B3 B8 61.2(3) . . ? B4 B3 B8 108.5(3) . . ? C1 B3 H3 120.7 . . ? C2 B3 H3 114.4 . . ? B9 B3 H3 129.7 . . ? B4 B3 H3 127.7 . . ? B8 B3 H3 120.5 . . ? C1 B4 B5 58.7(2) . . ? C1 B4 B3 58.9(2) . . ? B5 B4 B3 108.3(3) . . ? C1 B4 B9 104.2(3) . . ? B5 B4 B9 108.8(3) . . ? B3 B4 B9 58.8(3) . . ? C1 B4 B10 104.1(3) . . ? B5 B4 B10 59.7(3) . . ? B3 B4 B10 107.4(3) . . ? B9 B4 B10 60.9(3) . . ? C1 B4 H4 123.4 . . ? B5 B4 H4 124.4 . . ? B3 B4 H4 117.5 . . ? B9 B4 H4 121.0 . . ? B10 B4 H4 126.3 . . ? C1 B5 B6 58.7(2) . . ? C1 B5 B4 58.2(2) . . ? B6 B5 B4 107.9(3) . . ? C1 B5 B11 104.7(3) . . ? B6 B5 B11 60.2(2) . . ? B4 B5 B11 108.2(3) . . ? C1 B5 B10 104.5(3) . . ? B6 B5 B10 107.5(3) . . ? B4 B5 B10 60.9(3) . . ? B11 B5 B10 59.2(3) . . ? C1 B5 H5 116.4 . . ? B6 B5 H5 119.1 . . ? B4 B5 H5 117.5 . . ? B11 B5 H5 129.6 . . ? B10 B5 H5 128.9 . . ? C1 B6 C2 58.2(2) . . ? C1 B6 B5 58.8(2) . . ? C2 B6 B5 106.7(3) . . ? C1 B6 B11 104.8(3) . . ? C2 B6 B11 106.0(3) . . ? B5 B6 B11 60.3(2) . . ? C1 B6 B7 104.1(3) . . ? C2 B6 B7 58.3(2) . . ? B5 B6 B7 108.2(3) . . ? B11 B6 B7 60.2(2) . . ? C1 B6 H6 115.1 . . ? C2 B6 H6 111.6 . . ? B5 B6 H6 126.3 . . ? B11 B6 H6 135.3 . . ? B7 B6 H6 123.5 . . ? C2 B7 B12 106.9(3) . . ? C2 B7 B8 58.8(2) . . ? B12 B7 B8 60.8(3) . . ? C2 B7 B6 60.4(2) . . ? B12 B7 B6 108.6(3) . . ? B8 B7 B6 108.8(3) . . ? C2 B7 B11 107.4(3) . . ? B12 B7 B11 60.6(3) . . ? B8 B7 B11 109.4(3) . . ? B6 B7 B11 59.9(2) . . ? C2 B7 H7 119.1 . . ? B12 B7 H7 123.7 . . ? B8 B7 H7 118.5 . . ? B6 B7 H7 121.3 . . ? B11 B7 H7 125.2 . . ? C2 B8 B7 60.0(2) . . ? C2 B8 B12 106.6(3) . . ? B7 B8 B12 59.4(3) . . ? C2 B8 B3 59.6(2) . . ? B7 B8 B3 108.3(3) . . ? B12 B8 B3 107.8(3) . . ? C2 B8 B9 106.0(3) . . ? B7 B8 B9 108.5(3) . . ? B12 B8 B9 61.5(3) . . ? B3 B8 B9 58.4(3) . . ? C2 B8 H8 117.7 . . ? B7 B8 H8 120.3 . . ? B12 B8 H8 126.3 . . ? B3 B8 H8 119.7 . . ? B9 B8 H8 125.8 . . ? B3 B9 B4 60.5(3) . . ? B3 B9 B8 60.4(3) . . ? B4 B9 B8 107.8(3) . . ? B3 B9 B10 108.1(3) . . ? B4 B9 B10 60.0(3) . . ? B8 B9 B10 106.0(3) . . ? B3 B9 B12 106.9(3) . . ? B4 B9 B12 106.7(3) . . ? B8 B9 B12 58.2(3) . . ? B10 B9 B12 58.9(3) . . ? B3 B9 H9 120.5 . . ? B4 B9 H9 130.5 . . ? B8 B9 H9 113.5 . . ? B10 B9 H9 127.8 . . ? B12 B9 H9 117.6 . . ? B11 B10 B5 60.3(3) . . ? B11 B10 B12 60.0(3) . . ? B5 B10 B12 107.6(3) . . ? B11 B10 B4 107.9(3) . . ? B5 B10 B4 59.4(3) . . ? B12 B10 B4 107.4(3) . . ? B11 B10 B9 108.7(4) . . ? B5 B10 B9 107.0(3) . . ? B12 B10 B9 60.6(3) . . ? B4 B10 B9 59.1(3) . . ? B11 B10 H10 123.9 . . ? B5 B10 H10 121.9 . . ? B12 B10 H10 123.6 . . ? B4 B10 H10 119.6 . . ? B9 B10 H10 120.3 . . ? B10 B11 B12 60.9(3) . . ? B10 B11 B6 108.0(3) . . ? B12 B11 B6 107.0(3) . . ? B10 B11 B5 60.5(3) . . ? B12 B11 B5 108.4(3) . . ? B6 B11 B5 59.5(3) . . ? B10 B11 B7 107.6(4) . . ? B12 B11 B7 58.5(3) . . ? B6 B11 B7 59.9(2) . . ? B5 B11 B7 107.4(3) . . ? B10 B11 H11 117.7 . . ? B12 B11 H11 124.7 . . ? B6 B11 H11 122.4 . . ? B5 B11 H11 116.7 . . ? B7 B11 H11 127.7 . . ? B7 B12 B8 59.8(3) . . ? B7 B12 B11 61.0(3) . . ? B8 B12 B11 108.9(3) . . ? B7 B12 B10 108.1(3) . . ? B8 B12 B10 108.9(3) . . ? B11 B12 B10 59.1(3) . . ? B7 B12 B9 107.9(3) . . ? B8 B12 B9 60.3(3) . . ? B11 B12 B9 107.8(3) . . ? B10 B12 B9 60.4(3) . . ? B7 B12 H12 125.9 . . ? B8 B12 H12 125.9 . . ? B11 B12 H12 119.2 . . ? B10 B12 H12 116.0 . . ? B9 B12 H12 120.3 . . ? C29 B13 C30 57.2(2) . . ? C29 B13 B19 104.0(3) . . ? C30 B13 B19 104.7(3) . . ? C29 B13 B18 103.5(3) . . ? C30 B13 B18 58.0(2) . . ? B19 B13 B18 60.1(3) . . ? C29 B13 B14 58.3(2) . . ? C30 B13 B14 104.7(3) . . ? B19 B13 B14 59.8(3) . . ? B18 B13 B14 107.4(3) . . ? C29 B13 H13 119.4 . . ? C30 B13 H13 118.2 . . ? B19 B13 H13 130.3 . . ? B18 B13 H13 124.2 . . ? B14 B13 H13 124.6 . . ? C29 B14 B15 59.9(2) . . ? C29 B14 B19 104.0(3) . . ? B15 B14 B19 108.3(4) . . ? C29 B14 B20 104.9(3) . . ? B15 B14 B20 60.2(3) . . ? B19 B14 B20 59.7(3) . . ? C29 B14 B13 58.6(2) . . ? B15 B14 B13 109.3(3) . . ? B19 B14 B13 59.5(3) . . ? B20 B14 B13 107.7(3) . . ? C29 B14 H14 117.4 . . ? B15 B14 H14 124.5 . . ? B19 B14 H14 123.8 . . ? B20 B14 H14 132.3 . . ? B13 B14 H14 112.5 . . ? C29 B15 B16 58.6(2) . . ? C29 B15 B14 58.3(2) . . ? B16 B15 B14 107.8(3) . . ? C29 B15 B21 104.2(3) . . ? B16 B15 B21 59.6(3) . . ? B14 B15 B21 108.2(3) . . ? C29 B15 B20 103.8(3) . . ? B16 B15 B20 107.0(3) . . ? B14 B15 B20 60.3(3) . . ? B21 B15 B20 59.6(3) . . ? C29 B15 H15 120.7 . . ? B16 B15 H15 125.4 . . ? B14 B15 H15 114.7 . . ? B21 B15 H15 129.2 . . ? B20 B15 H15 123.0 . . ? C29 B16 C30 57.1(2) . . ? C29 B16 B21 105.8(3) . . ? C30 B16 B21 106.1(3) . . ? C29 B16 B15 59.9(3) . . ? C30 B16 B15 106.4(3) . . ? B21 B16 B15 60.4(3) . . ? C29 B16 B17 104.3(3) . . ? C30 B16 B17 57.9(3) . . ? B21 B16 B17 61.6(3) . . ? B15 B16 B17 109.8(3) . . ? C29 B16 H16 121.3 . . ? C30 B16 H16 117.8 . . ? B21 B16 H16 127.5 . . ? B15 B16 H16 125.1 . . ? B17 B16 H16 120.4 . . ? C30 B17 B22 105.9(4) . . ? C30 B17 B16 60.4(3) . . ? B22 B17 B16 106.3(3) . . ? C30 B17 B18 58.7(3) . . ? B22 B17 B18 60.4(3) . . ? B16 B17 B18 107.9(3) . . ? C30 B17 B21 105.6(3) . . ? B22 B17 B21 58.8(3) . . ? B16 B17 B21 58.7(3) . . ? B18 B17 B21 107.0(3) . . ? C30 B17 H17 117.2 . . ? B22 B17 H17 122.5 . . ? B16 B17 H17 127.1 . . ? B18 B17 H17 112.8 . . ? B21 B17 H17 132.2 . . ? C30 B18 B19 105.6(3) . . ? C30 B18 B17 58.5(3) . . ? B19 B18 B17 108.6(4) . . ? C30 B18 B13 59.9(2) . . ? B19 B18 B13 59.4(3) . . ? B17 B18 B13 108.6(3) . . ? C30 B18 B22 105.0(3) . . ? B19 B18 B22 61.3(3) . . ? B17 B18 B22 59.6(3) . . ? B13 B18 B22 108.7(3) . . ? C30 B18 H18 111.3 . . ? B19 B18 H18 130.0 . . ? B17 B18 H18 119.0 . . ? B13 B18 H18 114.1 . . ? B22 B18 H18 133.6 . . ? B13 B19 B20 109.4(3) . . ? B13 B19 B14 60.8(3) . . ? B20 B19 B14 60.5(3) . . ? B13 B19 B18 60.5(3) . . ? B20 B19 B18 107.7(4) . . ? B14 B19 B18 108.4(3) . . ? B13 B19 B22 108.3(3) . . ? B20 B19 B22 59.0(3) . . ? B14 B19 B22 107.4(4) . . ? B18 B19 B22 59.7(3) . . ? B13 B19 H19 117.2 . . ? B20 B19 H19 127.7 . . ? B14 B19 H19 126.0 . . ? B18 B19 H19 115.0 . . ? B22 B19 H19 121.4 . . ? B21 B20 B22 59.7(3) . . ? B21 B20 B19 109.1(4) . . ? B22 B20 B19 61.8(3) . . ? B21 B20 B15 59.9(3) . . ? B22 B20 B15 107.9(3) . . ? B19 B20 B15 107.8(3) . . ? B21 B20 B14 107.7(3) . . ? B22 B20 B14 109.0(3) . . ? B19 B20 B14 59.8(3) . . ? B15 B20 B14 59.5(3) . . ? B21 B20 H20 129.6 . . ? B22 B20 H20 125.5 . . ? B19 B20 H20 115.6 . . ? B15 B20 H20 122.1 . . ? B14 B20 H20 114.0 . . ? B16 B21 B22 107.8(4) . . ? B16 B21 B20 108.0(4) . . ? B22 B21 B20 60.2(3) . . ? B16 B21 B15 60.0(3) . . ? B22 B21 B15 108.8(4) . . ? B20 B21 B15 60.5(3) . . ? B16 B21 B17 59.7(3) . . ? B22 B21 B17 59.6(3) . . ? B20 B21 B17 107.5(4) . . ? B15 B21 B17 107.9(3) . . ? B16 B21 H21 117.9 . . ? B22 B21 H21 121.5 . . ? B20 B21 H21 127.8 . . ? B15 B21 H21 124.6 . . ? B17 B21 H21 116.2 . . ? B21 B22 B20 60.1(3) . . ? B21 B22 B17 61.6(3) . . ? B20 B22 B17 109.0(3) . . ? B21 B22 B18 108.9(3) . . ? B20 B22 B18 107.2(3) . . ? B17 B22 B18 60.0(3) . . ? B21 B22 B19 107.2(4) . . ? B20 B22 B19 59.1(3) . . ? B17 B22 B19 107.2(3) . . ? B18 B22 B19 59.0(3) . . ? B21 B22 H22 120.2 . . ? B20 B22 H22 120.0 . . ? B17 B22 H22 122.5 . . ? B18 B22 H22 123.6 . . ? B19 B22 H22 122.6 . . ? C2 C1 B4 113.1(3) . . ? C2 C1 B6 62.7(2) . . ? B4 C1 B6 115.0(3) . . ? C2 C1 B5 113.3(3) . . ? B4 C1 B5 63.1(3) . . ? B6 C1 B5 62.4(3) . . ? C2 C1 B3 61.6(2) . . ? B4 C1 B3 63.2(3) . . ? B6 C1 B3 115.0(3) . . ? B5 C1 B3 115.4(3) . . ? C2 C1 S1 112.7(2) . . ? B4 C1 S1 125.5(3) . . ? B6 C1 S1 111.2(2) . . ? B5 C1 S1 120.3(3) . . ? B3 C1 S1 119.0(2) . . ? C1 C2 B8 108.8(3) . . ? C1 C2 B7 107.2(3) . . ? B8 C2 B7 61.3(2) . . ? C1 C2 B3 60.0(2) . . ? B8 C2 B3 62.7(2) . . ? B7 C2 B3 111.7(3) . . ? C1 C2 S2 119.6(2) . . ? B8 C2 S2 123.3(3) . . ? B7 C2 S2 122.8(3) . . ? B3 C2 S2 119.1(2) . . ? C1 C2 B6 59.1(2) . . ? B8 C2 B6 111.5(3) . . ? B7 C2 B6 61.3(2) . . ? B3 C2 B6 110.7(3) . . ? S2 C2 B6 117.6(3) . . ? C4 C3 C7 114.3(3) . . ? C4 C3 Co1 124.7(3) . . ? C7 C3 Co1 121.0(3) . . ? C3 C4 C5 130.5(3) . . ? C3 C4 H4A 114.7 . . ? C5 C4 H4A 114.7 . . ? C6 C5 C4 131.7(4) . . ? C6 C5 H5A 114.1 . . ? C4 C5 H5A 114.1 . . ? C5 C6 C13 124.0(4) . . ? C5 C6 S1 118.9(3) . . ? C13 C6 S1 116.9(3) . . ? C12 C7 C8 115.9(3) . . ? C12 C7 C3 120.1(3) . . ? C8 C7 C3 123.9(3) . . ? C9 C8 C7 120.7(3) . . ? C9 C8 H8A 119.6 . . ? C7 C8 H8A 119.6 . . ? C8 C9 C10 122.3(4) . . ? C8 C9 H9A 118.8 . . ? C10 C9 H9A 118.8 . . ? C11 C10 C9 118.0(4) . . ? C11 C10 H10A 121.0 . . ? C9 C10 H10A 121.0 . . ? C12 C11 C10 120.8(4) . . ? C12 C11 H11A 119.6 . . ? C10 C11 H11A 119.6 . . ? C11 C12 C7 122.3(4) . . ? C11 C12 H12A 118.9 . . ? C7 C12 H12A 118.9 . . ? C18 C13 C14 119.8(4) . . ? C18 C13 C6 119.2(3) . . ? C14 C13 C6 121.0(4) . . ? C15 C14 C13 118.5(4) . . ? C15 C14 H14A 120.8 . . ? C13 C14 H14A 120.8 . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15A 119.5 . . ? C14 C15 H15A 119.5 . . ? C15 C16 C17 120.7(4) . . ? C15 C16 H16A 119.7 . . ? C17 C16 H16A 119.7 . . ? C16 C17 C18 119.9(4) . . ? C16 C17 H17A 120.1 . . ? C18 C17 H17A 120.1 . . ? C17 C18 C13 120.1(4) . . ? C17 C18 H18A 119.9 . . ? C13 C18 H18A 119.9 . . ? C23 C19 C20 106.4(3) . . ? C23 C19 C24 125.2(4) . . ? C20 C19 C24 127.7(4) . . ? C23 C19 Co1 70.7(2) . . ? C20 C19 Co1 69.9(2) . . ? C24 C19 Co1 131.8(3) . . ? C19 C20 C21 109.1(3) . . ? C19 C20 C25 128.0(3) . . ? C21 C20 C25 122.3(4) . . ? C19 C20 Co1 70.3(2) . . ? C21 C20 Co1 73.7(2) . . ? C25 C20 Co1 129.5(3) . . ? C22 C21 C20 107.3(3) . . ? C22 C21 C26 127.7(4) . . ? C20 C21 C26 124.8(4) . . ? C22 C21 Co1 71.5(2) . . ? C20 C21 Co1 67.0(2) . . ? C26 C21 Co1 130.8(3) . . ? C21 C22 C23 107.6(3) . . ? C21 C22 C27 126.4(3) . . ? C23 C22 C27 125.7(4) . . ? C21 C22 Co1 70.7(2) . . ? C23 C22 Co1 67.3(2) . . ? C27 C22 Co1 132.1(3) . . ? C19 C23 C22 109.6(3) . . ? C19 C23 C28 124.6(4) . . ? C22 C23 C28 125.7(4) . . ? C19 C23 Co1 69.9(2) . . ? C22 C23 Co1 73.9(2) . . ? C28 C23 Co1 125.6(3) . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 B14 112.7(3) . . ? C30 C29 B13 62.5(2) . . ? B14 C29 B13 63.1(2) . . ? C30 C29 B16 62.7(2) . . ? B14 C29 B16 113.2(3) . . ? B13 C29 B16 115.6(3) . . ? C30 C29 B15 112.3(3) . . ? B14 C29 B15 61.9(3) . . ? B13 C29 B15 114.7(3) . . ? B16 C29 B15 61.5(3) . . ? C30 C29 S3 113.2(2) . . ? B14 C29 S3 125.9(3) . . ? B13 C29 S3 118.4(3) . . ? B16 C29 S3 112.2(2) . . ? B15 C29 S3 121.2(2) . . ? C29 C30 B17 109.9(3) . . ? C29 C30 B18 109.2(3) . . ? B17 C30 B18 62.8(3) . . ? C29 C30 B13 60.3(2) . . ? B17 C30 B13 113.9(3) . . ? B18 C30 B13 62.1(3) . . ? C29 C30 B16 60.2(2) . . ? B17 C30 B16 61.7(3) . . ? B18 C30 B16 112.2(3) . . ? B13 C30 B16 111.8(3) . . ? C29 C30 S4 118.4(2) . . ? B17 C30 S4 121.2(3) . . ? B18 C30 S4 123.0(3) . . ? B13 C30 S4 118.0(3) . . ? B16 C30 S4 117.6(3) . . ? C32 C31 C35 116.6(3) . . ? C32 C31 Co2 123.7(3) . . ? C35 C31 Co2 119.4(3) . . ? C31 C32 C33 130.6(4) . . ? C31 C32 H32A 114.7 . . ? C33 C32 H32A 114.7 . . ? C34 C33 C32 131.3(4) . . ? C34 C33 H33A 114.4 . . ? C32 C33 H33A 114.4 . . ? C33 C34 C41 125.9(4) . . ? C33 C34 S3 118.8(3) . . ? C41 C34 S3 115.3(3) . . ? C40 C35 C36 115.5(4) . . ? C40 C35 C31 120.5(3) . . ? C36 C35 C31 124.0(4) . . ? C37 C36 C35 121.9(4) . . ? C37 C36 H36A 119.1 . . ? C35 C36 H36A 119.1 . . ? C38 C37 C36 120.7(4) . . ? C38 C37 H37A 119.6 . . ? C36 C37 H37A 119.6 . . ? C37 C38 C39 120.5(4) . . ? C37 C38 H38A 119.8 . . ? C39 C38 H38A 119.8 . . ? C38 C39 C40 119.1(4) . . ? C38 C39 H39A 120.4 . . ? C40 C39 H39A 120.4 . . ? C35 C40 C39 122.2(4) . . ? C35 C40 H40A 118.9 . . ? C39 C40 H40A 118.9 . . ? C46 C41 C42 117.7(4) . . ? C46 C41 C34 122.5(4) . . ? C42 C41 C34 119.7(4) . . ? C43 C42 C41 120.4(4) . . ? C43 C42 H42A 119.8 . . ? C41 C42 H42A 119.8 . . ? C44 C43 C42 120.7(5) . . ? C44 C43 H43A 119.7 . . ? C42 C43 H43A 119.7 . . ? C43 C44 C45 121.3(4) . . ? C43 C44 H44A 119.3 . . ? C45 C44 H44A 119.3 . . ? C44 C45 C46 119.2(5) . . ? C44 C45 H45A 120.4 . . ? C46 C45 H45A 120.4 . . ? C41 C46 C45 120.5(5) . . ? C41 C46 H46A 119.7 . . ? C45 C46 H46A 119.7 . . ? C48 C47 C51 107.3(4) . . ? C48 C47 C52 125.5(4) . . ? C51 C47 C52 126.9(4) . . ? C48 C47 Co2 70.7(2) . . ? C51 C47 Co2 67.6(2) . . ? C52 C47 Co2 131.4(3) . . ? C47 C48 C49 109.1(4) . . ? C47 C48 C53 125.1(4) . . ? C49 C48 C53 125.7(4) . . ? C47 C48 Co2 71.4(2) . . ? C49 C48 Co2 68.1(2) . . ? C53 C48 Co2 129.1(3) . . ? C48 C49 C50 108.1(4) . . ? C48 C49 C54 126.8(4) . . ? C50 C49 C54 123.8(4) . . ? C48 C49 Co2 73.2(2) . . ? C50 C49 Co2 70.1(2) . . ? C54 C49 Co2 132.6(3) . . ? C49 C50 C51 107.7(4) . . ? C49 C50 C55 128.0(4) . . ? C51 C50 C55 123.8(4) . . ? C49 C50 Co2 70.4(2) . . ? C51 C50 Co2 70.4(2) . . ? C55 C50 Co2 130.9(3) . . ? C50 C51 C47 107.7(3) . . ? C50 C51 C56 126.4(4) . . ? C47 C51 C56 125.5(4) . . ? C50 C51 Co2 69.9(2) . . ? C47 C51 Co2 73.1(2) . . ? C56 C51 Co2 128.4(3) . . ? C47 C52 H52A 109.5 . . ? C47 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C47 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C48 C53 H53A 109.5 . . ? C48 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C48 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C49 C54 H54A 109.5 . . ? C49 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C49 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C50 C55 H55A 109.5 . . ? C50 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C50 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Cl2 C57 Cl1 112.9(3) . . ? Cl2 C57 H57A 109.0 . . ? Cl1 C57 H57A 109.0 . . ? Cl2 C57 H57B 109.0 . . ? Cl1 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? C3 Co1 C20 109.63(15) . . ? C3 Co1 C19 90.55(15) . . ? C20 Co1 C19 39.79(15) . . ? C3 Co1 C23 110.43(14) . . ? C20 Co1 C23 65.67(15) . . ? C19 Co1 C23 39.42(15) . . ? C3 Co1 C21 148.82(15) . . ? C20 Co1 C21 39.31(14) . . ? C19 Co1 C21 66.07(14) . . ? C23 Co1 C21 64.74(14) . . ? C3 Co1 C22 149.12(14) . . ? C20 Co1 C22 64.90(15) . . ? C19 Co1 C22 65.64(14) . . ? C23 Co1 C22 38.76(14) . . ? C21 Co1 C22 37.81(15) . . ? C3 Co1 S1 96.24(12) . . ? C20 Co1 S1 151.35(11) . . ? C19 Co1 S1 131.45(12) . . ? C23 Co1 S1 94.34(11) . . ? C21 Co1 S1 114.60(11) . . ? C22 Co1 S1 86.60(11) . . ? C3 Co1 S2 89.63(10) . . ? C20 Co1 S2 98.13(11) . . ? C19 Co1 S2 134.16(12) . . ? C23 Co1 S2 157.24(11) . . ? C21 Co1 S2 92.55(11) . . ? C22 Co1 S2 120.93(11) . . ? S1 Co1 S2 94.02(4) . . ? C31 Co2 C50 89.36(15) . . ? C31 Co2 C49 102.98(16) . . ? C50 Co2 C49 39.53(16) . . ? C31 Co2 C51 113.95(15) . . ? C50 Co2 C51 39.73(15) . . ? C49 Co2 C51 66.32(15) . . ? C31 Co2 C48 140.86(15) . . ? C50 Co2 C48 65.06(16) . . ? C49 Co2 C48 38.68(16) . . ? C51 Co2 C48 64.97(16) . . ? C31 Co2 C47 152.69(15) . . ? C50 Co2 C47 65.59(15) . . ? C49 Co2 C47 65.04(16) . . ? C51 Co2 C47 39.26(16) . . ? C48 Co2 C47 37.87(15) . . ? C31 Co2 S3 95.70(11) . . ? C50 Co2 S3 124.88(12) . . ? C49 Co2 S3 154.44(12) . . ? C51 Co2 S3 90.27(11) . . ? C48 Co2 S3 123.02(11) . . ? C47 Co2 S3 90.50(11) . . ? C31 Co2 S4 93.57(11) . . ? C50 Co2 S4 142.01(12) . . ? C49 Co2 S4 103.43(12) . . ? C51 Co2 S4 151.92(12) . . ? C48 Co2 S4 90.43(12) . . ? C47 Co2 S4 112.74(12) . . ? S3 Co2 S4 92.52(4) . . ? C6 S1 C1 104.02(18) . . ? C6 S1 Co1 114.35(13) . . ? C1 S1 Co1 107.66(13) . . ? C2 S2 Co1 105.12(13) . . ? C34 S3 C29 103.36(18) . . ? C34 S3 Co2 113.03(14) . . ? C29 S3 Co2 108.99(12) . . ? C30 S4 Co2 106.56(13) . . ? 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 C2 B3 B4 C1 -34.2(3) . . . . ? B9 B3 B4 C1 -134.4(3) . . . . ? B8 B3 B4 C1 -94.9(3) . . . . ? C1 B3 B4 B5 33.1(3) . . . . ? C2 B3 B4 B5 -1.1(4) . . . . ? B9 B3 B4 B5 -101.3(3) . . . . ? B8 B3 B4 B5 -61.8(4) . . . . ? C1 B3 B4 B9 134.4(3) . . . . ? C2 B3 B4 B9 100.2(3) . . . . ? B8 B3 B4 B9 39.5(3) . . . . ? C1 B3 B4 B10 96.2(3) . . . . ? C2 B3 B4 B10 62.0(4) . . . . ? B9 B3 B4 B10 -38.2(3) . . . . ? B8 B3 B4 B10 1.3(4) . . . . ? B3 B4 B5 C1 -33.2(3) . . . . ? B9 B4 B5 C1 -95.6(3) . . . . ? B10 B4 B5 C1 -133.1(3) . . . . ? C1 B4 B5 B6 32.6(3) . . . . ? B3 B4 B5 B6 -0.6(4) . . . . ? B9 B4 B5 B6 -62.9(4) . . . . ? B10 B4 B5 B6 -100.5(3) . . . . ? C1 B4 B5 B11 96.3(3) . . . . ? B3 B4 B5 B11 63.1(4) . . . . ? B9 B4 B5 B11 0.7(4) . . . . ? B10 B4 B5 B11 -36.8(3) . . . . ? C1 B4 B5 B10 133.1(3) . . . . ? B3 B4 B5 B10 99.9(3) . . . . ? B9 B4 B5 B10 37.5(3) . . . . ? B4 B5 B6 C1 -32.4(3) . . . . ? B11 B5 B6 C1 -133.6(3) . . . . ? B10 B5 B6 C1 -96.7(3) . . . . ? C1 B5 B6 C2 34.4(3) . . . . ? B4 B5 B6 C2 2.0(4) . . . . ? B11 B5 B6 C2 -99.2(3) . . . . ? B10 B5 B6 C2 -62.3(4) . . . . ? C1 B5 B6 B11 133.6(3) . . . . ? B4 B5 B6 B11 101.2(4) . . . . ? B10 B5 B6 B11 36.9(3) . . . . ? C1 B5 B6 B7 95.7(3) . . . . ? B4 B5 B6 B7 63.3(4) . . . . ? B11 B5 B6 B7 -37.8(3) . . . . ? B10 B5 B6 B7 -0.9(4) . . . . ? C1 B6 B7 C2 -37.4(3) . . . . ? B5 B6 B7 C2 -98.8(3) . . . . ? B11 B6 B7 C2 -136.7(3) . . . . ? C1 B6 B7 B12 61.8(4) . . . . ? C2 B6 B7 B12 99.3(3) . . . . ? B5 B6 B7 B12 0.5(4) . . . . ? B11 B6 B7 B12 -37.4(3) . . . . ? C1 B6 B7 B8 -2.8(4) . . . . ? C2 B6 B7 B8 34.7(3) . . . . ? B5 B6 B7 B8 -64.1(4) . . . . ? B11 B6 B7 B8 -102.0(4) . . . . ? C1 B6 B7 B11 99.2(3) . . . . ? C2 B6 B7 B11 136.7(3) . . . . ? B5 B6 B7 B11 37.9(3) . . . . ? B12 B7 B8 C2 -136.6(3) . . . . ? B6 B7 B8 C2 -35.3(3) . . . . ? B11 B7 B8 C2 -99.1(3) . . . . ? C2 B7 B8 B12 136.6(3) . . . . ? B6 B7 B8 B12 101.3(4) . . . . ? B11 B7 B8 B12 37.5(3) . . . . ? C2 B7 B8 B3 36.3(3) . . . . ? B12 B7 B8 B3 -100.3(4) . . . . ? B6 B7 B8 B3 1.0(4) . . . . ? B11 B7 B8 B3 -62.8(4) . . . . ? C2 B7 B8 B9 98.2(3) . . . . ? B12 B7 B8 B9 -38.5(3) . . . . ? B6 B7 B8 B9 62.8(4) . . . . ? B11 B7 B8 B9 -0.9(4) . . . . ? C1 B3 B8 C2 37.7(3) . . . . ? B9 B3 B8 C2 137.3(3) . . . . ? B4 B3 B8 C2 98.0(3) . . . . ? C1 B3 B8 B7 1.2(4) . . . . ? C2 B3 B8 B7 -36.4(3) . . . . ? B9 B3 B8 B7 100.8(4) . . . . ? B4 B3 B8 B7 61.6(4) . . . . ? C1 B3 B8 B12 -61.5(4) . . . . ? C2 B3 B8 B12 -99.2(3) . . . . ? B9 B3 B8 B12 38.1(3) . . . . ? B4 B3 B8 B12 -1.2(4) . . . . ? C1 B3 B8 B9 -99.6(3) . . . . ? C2 B3 B8 B9 -137.3(3) . . . . ? B4 B3 B8 B9 -39.3(3) . . . . ? C1 B3 B9 B4 -38.7(3) . . . . ? C2 B3 B9 B4 -99.7(3) . . . . ? B8 B3 B9 B4 -136.5(3) . . . . ? C1 B3 B9 B8 97.7(3) . . . . ? C2 B3 B9 B8 36.8(3) . . . . ? B4 B3 B9 B8 136.5(3) . . . . ? C1 B3 B9 B10 -0.8(4) . . . . ? C2 B3 B9 B10 -61.7(4) . . . . ? B4 B3 B9 B10 38.0(3) . . . . ? B8 B3 B9 B10 -98.5(4) . . . . ? C1 B3 B9 B12 61.3(4) . . . . ? C2 B3 B9 B12 0.3(4) . . . . ? B4 B3 B9 B12 100.0(4) . . . . ? B8 B3 B9 B12 -36.4(3) . . . . ? C1 B4 B9 B3 39.1(3) . . . . ? B5 B4 B9 B3 100.5(3) . . . . ? B10 B4 B9 B3 137.5(3) . . . . ? C1 B4 B9 B8 0.1(4) . . . . ? B5 B4 B9 B8 61.5(4) . . . . ? B3 B4 B9 B8 -39.0(3) . . . . ? B10 B4 B9 B8 98.5(4) . . . . ? C1 B4 B9 B10 -98.4(3) . . . . ? B5 B4 B9 B10 -37.0(3) . . . . ? B3 B4 B9 B10 -137.5(3) . . . . ? C1 B4 B9 B12 -61.1(4) . . . . ? B5 B4 B9 B12 0.2(4) . . . . ? B3 B4 B9 B12 -100.3(3) . . . . ? B10 B4 B9 B12 37.3(3) . . . . ? C2 B8 B9 B3 -37.5(3) . . . . ? B7 B8 B9 B3 -100.5(3) . . . . ? B12 B8 B9 B3 -138.1(4) . . . . ? C2 B8 B9 B4 1.5(4) . . . . ? B7 B8 B9 B4 -61.5(4) . . . . ? B12 B8 B9 B4 -99.0(4) . . . . ? B3 B8 B9 B4 39.0(3) . . . . ? C2 B8 B9 B10 64.5(4) . . . . ? B7 B8 B9 B10 1.5(4) . . . . ? B12 B8 B9 B10 -36.0(3) . . . . ? B3 B8 B9 B10 102.1(4) . . . . ? C2 B8 B9 B12 100.6(3) . . . . ? B7 B8 B9 B12 37.5(3) . . . . ? B3 B8 B9 B12 138.1(4) . . . . ? C1 B5 B10 B11 -98.6(3) . . . . ? B6 B5 B10 B11 -37.3(3) . . . . ? B4 B5 B10 B11 -138.5(3) . . . . ? C1 B5 B10 B12 -60.3(4) . . . . ? B6 B5 B10 B12 1.0(4) . . . . ? B4 B5 B10 B12 -100.1(4) . . . . ? B11 B5 B10 B12 38.3(3) . . . . ? C1 B5 B10 B4 39.9(3) . . . . ? B6 B5 B10 B4 101.2(3) . . . . ? B11 B5 B10 B4 138.5(3) . . . . ? C1 B5 B10 B9 3.6(4) . . . . ? B6 B5 B10 B9 64.9(4) . . . . ? B4 B5 B10 B9 -36.3(3) . . . . ? B11 B5 B10 B9 102.2(4) . . . . ? C1 B4 B10 B11 -2.8(4) . . . . ? B5 B4 B10 B11 37.2(3) . . . . ? B3 B4 B10 B11 -64.2(4) . . . . ? B9 B4 B10 B11 -101.5(4) . . . . ? C1 B4 B10 B5 -40.1(3) . . . . ? B3 B4 B10 B5 -101.4(3) . . . . ? B9 B4 B10 B5 -138.7(4) . . . . ? C1 B4 B10 B12 60.5(4) . . . . ? B5 B4 B10 B12 100.5(4) . . . . ? B3 B4 B10 B12 -0.9(4) . . . . ? B9 B4 B10 B12 -38.2(3) . . . . ? C1 B4 B10 B9 98.6(4) . . . . ? B5 B4 B10 B9 138.7(4) . . . . ? B3 B4 B10 B9 37.3(3) . . . . ? B3 B9 B10 B11 61.9(4) . . . . ? B4 B9 B10 B11 100.1(4) . . . . ? B8 B9 B10 B11 -1.6(4) . . . . ? B12 B9 B10 B11 -37.3(3) . . . . ? B3 B9 B10 B5 -1.8(5) . . . . ? B4 B9 B10 B5 36.4(3) . . . . ? B8 B9 B10 B5 -65.3(4) . . . . ? B12 B9 B10 B5 -101.0(4) . . . . ? B3 B9 B10 B12 99.2(4) . . . . ? B4 B9 B10 B12 137.4(3) . . . . ? B8 B9 B10 B12 35.7(3) . . . . ? B3 B9 B10 B4 -38.2(3) . . . . ? B8 B9 B10 B4 -101.7(3) . . . . ? B12 B9 B10 B4 -137.4(3) . . . . ? B5 B10 B11 B12 136.9(3) . . . . ? B4 B10 B11 B12 100.1(4) . . . . ? B9 B10 B11 B12 37.6(3) . . . . ? B5 B10 B11 B6 37.1(3) . . . . ? B12 B10 B11 B6 -99.8(3) . . . . ? B4 B10 B11 B6 0.3(5) . . . . ? B9 B10 B11 B6 -62.2(4) . . . . ? B12 B10 B11 B5 -136.9(3) . . . . ? B4 B10 B11 B5 -36.8(3) . . . . ? B9 B10 B11 B5 -99.4(3) . . . . ? B5 B10 B11 B7 100.4(3) . . . . ? B12 B10 B11 B7 -36.5(3) . . . . ? B4 B10 B11 B7 63.6(4) . . . . ? B9 B10 B11 B7 1.0(4) . . . . ? C1 B6 B11 B10 2.3(4) . . . . ? C2 B6 B11 B10 62.9(4) . . . . ? B5 B6 B11 B10 -37.6(3) . . . . ? B7 B6 B11 B10 100.3(4) . . . . ? C1 B6 B11 B12 -61.9(4) . . . . ? C2 B6 B11 B12 -1.3(4) . . . . ? B5 B6 B11 B12 -101.8(4) . . . . ? B7 B6 B11 B12 36.1(3) . . . . ? C1 B6 B11 B5 39.9(3) . . . . ? C2 B6 B11 B5 100.5(3) . . . . ? B7 B6 B11 B5 137.8(3) . . . . ? C1 B6 B11 B7 -98.0(3) . . . . ? C2 B6 B11 B7 -37.4(3) . . . . ? B5 B6 B11 B7 -137.8(3) . . . . ? C1 B5 B11 B10 98.4(4) . . . . ? B6 B5 B11 B10 138.2(3) . . . . ? B4 B5 B11 B10 37.6(3) . . . . ? C1 B5 B11 B12 59.4(4) . . . . ? B6 B5 B11 B12 99.3(3) . . . . ? B4 B5 B11 B12 -1.4(4) . . . . ? B10 B5 B11 B12 -39.0(3) . . . . ? C1 B5 B11 B6 -39.8(3) . . . . ? B4 B5 B11 B6 -100.6(3) . . . . ? B10 B5 B11 B6 -138.2(3) . . . . ? C1 B5 B11 B7 -2.3(4) . . . . ? B6 B5 B11 B7 37.5(3) . . . . ? B4 B5 B11 B7 -63.2(4) . . . . ? B10 B5 B11 B7 -100.7(4) . . . . ? C2 B7 B11 B10 -62.3(4) . . . . ? B12 B7 B11 B10 37.6(3) . . . . ? B8 B7 B11 B10 -0.1(4) . . . . ? B6 B7 B11 B10 -101.0(3) . . . . ? C2 B7 B11 B12 -99.9(3) . . . . ? B8 B7 B11 B12 -37.7(3) . . . . ? B6 B7 B11 B12 -138.6(3) . . . . ? C2 B7 B11 B6 38.7(3) . . . . ? B12 B7 B11 B6 138.6(3) . . . . ? B8 B7 B11 B6 101.0(3) . . . . ? C2 B7 B11 B5 1.4(4) . . . . ? B12 B7 B11 B5 101.4(4) . . . . ? B8 B7 B11 B5 63.7(4) . . . . ? B6 B7 B11 B5 -37.3(3) . . . . ? C2 B7 B12 B8 -37.9(3) . . . . ? B6 B7 B12 B8 -101.6(3) . . . . ? B11 B7 B12 B8 -138.7(3) . . . . ? C2 B7 B12 B11 100.8(3) . . . . ? B8 B7 B12 B11 138.7(3) . . . . ? B6 B7 B12 B11 37.1(3) . . . . ? C2 B7 B12 B10 63.9(4) . . . . ? B8 B7 B12 B10 101.7(3) . . . . ? B6 B7 B12 B10 0.1(4) . . . . ? B11 B7 B12 B10 -36.9(3) . . . . ? C2 B7 B12 B9 0.0(5) . . . . ? B8 B7 B12 B9 37.8(3) . . . . ? B6 B7 B12 B9 -63.8(4) . . . . ? B11 B7 B12 B9 -100.9(4) . . . . ? C2 B8 B12 B7 38.3(3) . . . . ? B3 B8 B12 B7 101.1(3) . . . . ? B9 B8 B12 B7 137.8(3) . . . . ? C2 B8 B12 B11 0.8(4) . . . . ? B7 B8 B12 B11 -37.6(3) . . . . ? B3 B8 B12 B11 63.5(4) . . . . ? B9 B8 B12 B11 100.2(4) . . . . ? C2 B8 B12 B10 -62.1(4) . . . . ? B7 B8 B12 B10 -100.4(4) . . . . ? B3 B8 B12 B10 0.6(4) . . . . ? B9 B8 B12 B10 37.4(3) . . . . ? C2 B8 B12 B9 -99.4(3) . . . . ? B7 B8 B12 B9 -137.8(3) . . . . ? B3 B8 B12 B9 -36.7(3) . . . . ? B10 B11 B12 B7 -138.3(3) . . . . ? B6 B11 B12 B7 -36.7(3) . . . . ? B5 B11 B12 B7 -99.5(3) . . . . ? B10 B11 B12 B8 -101.2(4) . . . . ? B6 B11 B12 B8 0.4(4) . . . . ? B5 B11 B12 B8 -62.4(4) . . . . ? B7 B11 B12 B8 37.1(3) . . . . ? B6 B11 B12 B10 101.5(3) . . . . ? B5 B11 B12 B10 38.8(3) . . . . ? B7 B11 B12 B10 138.3(3) . . . . ? B10 B11 B12 B9 -37.3(3) . . . . ? B6 B11 B12 B9 64.3(4) . . . . ? B5 B11 B12 B9 1.5(4) . . . . ? B7 B11 B12 B9 101.0(3) . . . . ? B11 B10 B12 B7 37.8(3) . . . . ? B5 B10 B12 B7 -0.7(4) . . . . ? B4 B10 B12 B7 -63.3(4) . . . . ? B9 B10 B12 B7 -100.7(3) . . . . ? B11 B10 B12 B8 101.2(4) . . . . ? B5 B10 B12 B8 62.7(4) . . . . ? B4 B10 B12 B8 0.2(5) . . . . ? B9 B10 B12 B8 -37.3(3) . . . . ? B5 B10 B12 B11 -38.5(3) . . . . ? B4 B10 B12 B11 -101.0(4) . . . . ? B9 B10 B12 B11 -138.5(3) . . . . ? B11 B10 B12 B9 138.5(3) . . . . ? B5 B10 B12 B9 100.0(3) . . . . ? B4 B10 B12 B9 37.5(3) . . . . ? B3 B9 B12 B7 -0.2(5) . . . . ? B4 B9 B12 B7 63.3(4) . . . . ? B8 B9 B12 B7 -37.6(3) . . . . ? B10 B9 B12 B7 101.1(4) . . . . ? B3 B9 B12 B8 37.4(3) . . . . ? B4 B9 B12 B8 100.9(3) . . . . ? B10 B9 B12 B8 138.7(3) . . . . ? B3 B9 B12 B11 -64.6(4) . . . . ? B4 B9 B12 B11 -1.1(4) . . . . ? B8 B9 B12 B11 -102.0(3) . . . . ? B10 B9 B12 B11 36.7(3) . . . . ? B3 B9 B12 B10 -101.3(4) . . . . ? B4 B9 B12 B10 -37.8(3) . . . . ? B8 B9 B12 B10 -138.7(3) . . . . ? C30 B13 B14 C29 34.9(3) . . . . ? B19 B13 B14 C29 133.6(4) . . . . ? B18 B13 B14 C29 95.5(3) . . . . ? C29 B13 B14 B15 -33.2(3) . . . . ? C30 B13 B14 B15 1.7(4) . . . . ? B19 B13 B14 B15 100.4(4) . . . . ? B18 B13 B14 B15 62.3(4) . . . . ? C29 B13 B14 B19 -133.6(4) . . . . ? C30 B13 B14 B19 -98.7(4) . . . . ? B18 B13 B14 B19 -38.1(3) . . . . ? C29 B13 B14 B20 -97.0(4) . . . . ? C30 B13 B14 B20 -62.1(4) . . . . ? B19 B13 B14 B20 36.6(3) . . . . ? B18 B13 B14 B20 -1.6(4) . . . . ? B19 B14 B15 C29 95.8(3) . . . . ? B20 B14 B15 C29 132.5(3) . . . . ? B13 B14 B15 C29 32.7(3) . . . . ? C29 B14 B15 B16 -32.7(3) . . . . ? B19 B14 B15 B16 63.1(4) . . . . ? B20 B14 B15 B16 99.8(4) . . . . ? B13 B14 B15 B16 0.0(4) . . . . ? C29 B14 B15 B21 -95.7(3) . . . . ? B19 B14 B15 B21 0.1(4) . . . . ? B20 B14 B15 B21 36.8(3) . . . . ? B13 B14 B15 B21 -63.1(4) . . . . ? C29 B14 B15 B20 -132.5(3) . . . . ? B19 B14 B15 B20 -36.7(3) . . . . ? B13 B14 B15 B20 -99.8(4) . . . . ? B14 B15 B16 C29 32.6(3) . . . . ? B21 B15 B16 C29 133.7(3) . . . . ? B20 B15 B16 C29 96.1(3) . . . . ? C29 B15 B16 C30 -34.3(3) . . . . ? B14 B15 B16 C30 -1.7(4) . . . . ? B21 B15 B16 C30 99.5(4) . . . . ? B20 B15 B16 C30 61.9(4) . . . . ? C29 B15 B16 B21 -133.7(3) . . . . ? B14 B15 B16 B21 -101.1(4) . . . . ? B20 B15 B16 B21 -37.6(3) . . . . ? C29 B15 B16 B17 -95.4(3) . . . . ? B14 B15 B16 B17 -62.8(4) . . . . ? B21 B15 B16 B17 38.3(3) . . . . ? B20 B15 B16 B17 0.7(5) . . . . ? C29 B16 B17 C30 34.7(3) . . . . ? B21 B16 B17 C30 135.2(4) . . . . ? B15 B16 B17 C30 97.4(4) . . . . ? C29 B16 B17 B22 -64.5(4) . . . . ? C30 B16 B17 B22 -99.3(4) . . . . ? B21 B16 B17 B22 35.9(4) . . . . ? B15 B16 B17 B22 -1.9(5) . . . . ? C29 B16 B17 B18 -1.0(4) . . . . ? C30 B16 B17 B18 -35.8(3) . . . . ? B21 B16 B17 B18 99.4(4) . . . . ? B15 B16 B17 B18 61.6(4) . . . . ? C29 B16 B17 B21 -100.4(4) . . . . ? C30 B16 B17 B21 -135.2(4) . . . . ? B15 B16 B17 B21 -37.8(3) . . . . ? B22 B17 B18 C30 135.5(3) . . . . ? B16 B17 B18 C30 36.5(3) . . . . ? B21 B17 B18 C30 98.3(3) . . . . ? C30 B17 B18 B19 -97.2(3) . . . . ? B22 B17 B18 B19 38.2(3) . . . . ? B16 B17 B18 B19 -60.8(4) . . . . ? B21 B17 B18 B19 1.0(4) . . . . ? C30 B17 B18 B13 -34.2(3) . . . . ? B22 B17 B18 B13 101.3(4) . . . . ? B16 B17 B18 B13 2.3(4) . . . . ? B21 B17 B18 B13 64.1(4) . . . . ? C30 B17 B18 B22 -135.5(3) . . . . ? B16 B17 B18 B22 -99.0(4) . . . . ? B21 B17 B18 B22 -37.2(3) . . . . ? C29 B13 B18 C30 -36.2(3) . . . . ? B19 B13 B18 C30 -134.8(3) . . . . ? B14 B13 B18 C30 -96.8(3) . . . . ? C29 B13 B18 B19 98.6(3) . . . . ? C30 B13 B18 B19 134.8(3) . . . . ? B14 B13 B18 B19 38.0(3) . . . . ? C29 B13 B18 B17 -2.6(4) . . . . ? C30 B13 B18 B17 33.6(3) . . . . ? B19 B13 B18 B17 -101.1(4) . . . . ? B14 B13 B18 B17 -63.1(4) . . . . ? C29 B13 B18 B22 60.7(4) . . . . ? C30 B13 B18 B22 96.9(4) . . . . ? B19 B13 B18 B22 -37.9(3) . . . . ? B14 B13 B18 B22 0.1(4) . . . . ? C29 B13 B19 B20 2.1(4) . . . . ? C30 B13 B19 B20 61.3(4) . . . . ? B18 B13 B19 B20 99.8(4) . . . . ? B14 B13 B19 B20 -37.4(3) . . . . ? C29 B13 B19 B14 39.4(3) . . . . ? C30 B13 B19 B14 98.7(3) . . . . ? B18 B13 B19 B14 137.2(4) . . . . ? C29 B13 B19 B18 -97.7(3) . . . . ? C30 B13 B19 B18 -38.5(3) . . . . ? B14 B13 B19 B18 -137.2(4) . . . . ? C29 B13 B19 B22 -60.7(4) . . . . ? C30 B13 B19 B22 -1.4(4) . . . . ? B18 B13 B19 B22 37.1(3) . . . . ? B14 B13 B19 B22 -100.1(4) . . . . ? C29 B14 B19 B13 -39.6(3) . . . . ? B15 B14 B19 B13 -102.0(3) . . . . ? B20 B14 B19 B13 -138.9(4) . . . . ? C29 B14 B19 B20 99.3(4) . . . . ? B15 B14 B19 B20 36.9(3) . . . . ? B13 B14 B19 B20 138.9(4) . . . . ? C29 B14 B19 B18 -1.0(5) . . . . ? B15 B14 B19 B18 -63.4(4) . . . . ? B20 B14 B19 B18 -100.3(4) . . . . ? B13 B14 B19 B18 38.6(3) . . . . ? C29 B14 B19 B22 62.1(4) . . . . ? B15 B14 B19 B22 -0.4(4) . . . . ? B20 B14 B19 B22 -37.3(3) . . . . ? B13 B14 B19 B22 101.6(4) . . . . ? C30 B18 B19 B13 39.6(3) . . . . ? B17 B18 B19 B13 101.0(3) . . . . ? B22 B18 B19 B13 138.5(3) . . . . ? C30 B18 B19 B20 -63.1(4) . . . . ? B17 B18 B19 B20 -1.7(4) . . . . ? B13 B18 B19 B20 -102.7(4) . . . . ? B22 B18 B19 B20 35.7(3) . . . . ? C30 B18 B19 B14 0.9(5) . . . . ? B17 B18 B19 B14 62.3(4) . . . . ? B13 B18 B19 B14 -38.7(3) . . . . ? B22 B18 B19 B14 99.8(4) . . . . ? C30 B18 B19 B22 -98.9(4) . . . . ? B17 B18 B19 B22 -37.4(3) . . . . ? B13 B18 B19 B22 -138.5(3) . . . . ? B13 B19 B20 B21 -62.4(5) . . . . ? B14 B19 B20 B21 -99.9(4) . . . . ? B18 B19 B20 B21 1.7(5) . . . . ? B22 B19 B20 B21 37.8(3) . . . . ? B13 B19 B20 B22 -100.2(4) . . . . ? B14 B19 B20 B22 -137.6(3) . . . . ? B18 B19 B20 B22 -36.0(3) . . . . ? B13 B19 B20 B15 1.0(5) . . . . ? B14 B19 B20 B15 -36.4(3) . . . . ? B18 B19 B20 B15 65.2(4) . . . . ? B22 B19 B20 B15 101.2(4) . . . . ? B13 B19 B20 B14 37.5(3) . . . . ? B18 B19 B20 B14 101.6(4) . . . . ? B22 B19 B20 B14 137.6(3) . . . . ? C29 B15 B20 B21 98.5(3) . . . . ? B16 B15 B20 B21 37.6(3) . . . . ? B14 B15 B20 B21 138.7(3) . . . . ? C29 B15 B20 B22 61.7(4) . . . . ? B16 B15 B20 B22 0.8(5) . . . . ? B14 B15 B20 B22 101.9(4) . . . . ? B21 B15 B20 B22 -36.8(3) . . . . ? C29 B15 B20 B19 -3.6(5) . . . . ? B16 B15 B20 B19 -64.6(4) . . . . ? B14 B15 B20 B19 36.6(3) . . . . ? B21 B15 B20 B19 -102.2(4) . . . . ? C29 B15 B20 B14 -40.2(3) . . . . ? B16 B15 B20 B14 -101.1(3) . . . . ? B21 B15 B20 B14 -138.7(3) . . . . ? C29 B14 B20 B21 4.5(4) . . . . ? B15 B14 B20 B21 -36.8(3) . . . . ? B19 B14 B20 B21 102.2(4) . . . . ? B13 B14 B20 B21 65.7(4) . . . . ? C29 B14 B20 B22 -58.8(4) . . . . ? B15 B14 B20 B22 -100.0(4) . . . . ? B19 B14 B20 B22 38.9(3) . . . . ? B13 B14 B20 B22 2.5(4) . . . . ? C29 B14 B20 B19 -97.7(3) . . . . ? B15 B14 B20 B19 -139.0(3) . . . . ? B13 B14 B20 B19 -36.5(3) . . . . ? C29 B14 B20 B15 41.3(3) . . . . ? B19 B14 B20 B15 139.0(3) . . . . ? B13 B14 B20 B15 102.5(3) . . . . ? C29 B16 B21 B22 61.4(4) . . . . ? C30 B16 B21 B22 1.9(5) . . . . ? B15 B16 B21 B22 101.9(4) . . . . ? B17 B16 B21 B22 -36.6(3) . . . . ? C29 B16 B21 B20 -2.2(4) . . . . ? C30 B16 B21 B20 -61.8(4) . . . . ? B15 B16 B21 B20 38.3(3) . . . . ? B17 B16 B21 B20 -100.2(4) . . . . ? C29 B16 B21 B15 -40.5(3) . . . . ? C30 B16 B21 B15 -100.0(3) . . . . ? B17 B16 B21 B15 -138.5(4) . . . . ? C29 B16 B21 B17 98.0(3) . . . . ? C30 B16 B21 B17 38.4(3) . . . . ? B15 B16 B21 B17 138.5(4) . . . . ? B22 B20 B21 B16 100.6(4) . . . . ? B19 B20 B21 B16 61.9(4) . . . . ? B15 B20 B21 B16 -38.0(3) . . . . ? B14 B20 B21 B16 -1.4(5) . . . . ? B19 B20 B21 B22 -38.7(3) . . . . ? B15 B20 B21 B22 -138.6(3) . . . . ? B14 B20 B21 B22 -102.0(4) . . . . ? B22 B20 B21 B15 138.6(3) . . . . ? B19 B20 B21 B15 99.9(4) . . . . ? B14 B20 B21 B15 36.6(3) . . . . ? B22 B20 B21 B17 37.6(3) . . . . ? B19 B20 B21 B17 -1.1(5) . . . . ? B15 B20 B21 B17 -101.0(4) . . . . ? B14 B20 B21 B17 -64.4(4) . . . . ? C29 B15 B21 B16 39.5(3) . . . . ? B14 B15 B21 B16 100.3(3) . . . . ? B20 B15 B21 B16 137.4(4) . . . . ? C29 B15 B21 B22 -60.6(4) . . . . ? B16 B15 B21 B22 -100.1(4) . . . . ? B14 B15 B21 B22 0.2(4) . . . . ? B20 B15 B21 B22 37.3(3) . . . . ? C29 B15 B21 B20 -97.9(3) . . . . ? B16 B15 B21 B20 -137.4(4) . . . . ? B14 B15 B21 B20 -37.1(3) . . . . ? C29 B15 B21 B17 2.6(4) . . . . ? B16 B15 B21 B17 -37.0(3) . . . . ? B14 B15 B21 B17 63.3(4) . . . . ? B20 B15 B21 B17 100.5(4) . . . . ? C30 B17 B21 B16 -39.5(3) . . . . ? B22 B17 B21 B16 -138.9(4) . . . . ? B18 B17 B21 B16 -100.9(4) . . . . ? C30 B17 B21 B22 99.3(4) . . . . ? B16 B17 B21 B22 138.9(4) . . . . ? B18 B17 B21 B22 37.9(3) . . . . ? C30 B17 B21 B20 61.5(4) . . . . ? B22 B17 B21 B20 -37.9(3) . . . . ? B16 B17 B21 B20 101.0(4) . . . . ? B18 B17 B21 B20 0.0(4) . . . . ? C30 B17 B21 B15 -2.4(4) . . . . ? B22 B17 B21 B15 -101.8(4) . . . . ? B16 B17 B21 B15 37.1(3) . . . . ? B18 B17 B21 B15 -63.8(4) . . . . ? B16 B21 B22 B20 -101.0(4) . . . . ? B15 B21 B22 B20 -37.4(3) . . . . ? B17 B21 B22 B20 -137.6(4) . . . . ? B16 B21 B22 B17 36.6(3) . . . . ? B20 B21 B22 B17 137.6(4) . . . . ? B15 B21 B22 B17 100.2(4) . . . . ? B16 B21 B22 B18 -1.6(5) . . . . ? B20 B21 B22 B18 99.4(4) . . . . ? B15 B21 B22 B18 61.9(4) . . . . ? B17 B21 B22 B18 -38.2(3) . . . . ? B16 B21 B22 B19 -64.0(4) . . . . ? B20 B21 B22 B19 37.0(3) . . . . ? B15 B21 B22 B19 -0.4(4) . . . . ? B17 B21 B22 B19 -100.6(4) . . . . ? B19 B20 B22 B21 137.9(4) . . . . ? B15 B20 B22 B21 36.9(3) . . . . ? B14 B20 B22 B21 99.9(4) . . . . ? B21 B20 B22 B17 -38.9(4) . . . . ? B19 B20 B22 B17 99.1(4) . . . . ? B15 B20 B22 B17 -1.9(5) . . . . ? B14 B20 B22 B17 61.1(5) . . . . ? B21 B20 B22 B18 -102.3(4) . . . . ? B19 B20 B22 B18 35.6(3) . . . . ? B15 B20 B22 B18 -65.4(4) . . . . ? B14 B20 B22 B18 -2.4(5) . . . . ? B21 B20 B22 B19 -137.9(4) . . . . ? B15 B20 B22 B19 -101.0(4) . . . . ? B14 B20 B22 B19 -38.0(3) . . . . ? C30 B17 B22 B21 -99.0(4) . . . . ? B16 B17 B22 B21 -35.8(3) . . . . ? B18 B17 B22 B21 -137.5(4) . . . . ? C30 B17 B22 B20 -60.8(5) . . . . ? B16 B17 B22 B20 2.3(5) . . . . ? B18 B17 B22 B20 -99.3(4) . . . . ? B21 B17 B22 B20 38.2(4) . . . . ? C30 B17 B22 B18 38.5(3) . . . . ? B16 B17 B22 B18 101.7(4) . . . . ? B21 B17 B22 B18 137.5(4) . . . . ? C30 B17 B22 B19 1.7(4) . . . . ? B16 B17 B22 B19 64.8(4) . . . . ? B18 B17 B22 B19 -36.8(3) . . . . ? B21 B17 B22 B19 100.7(4) . . . . ? C30 B18 B22 B21 0.7(5) . . . . ? B19 B18 B22 B21 -99.2(4) . . . . ? B17 B18 B22 B21 38.9(3) . . . . ? B13 B18 B22 B21 -62.1(4) . . . . ? C30 B18 B22 B20 64.1(4) . . . . ? B19 B18 B22 B20 -35.7(3) . . . . ? B17 B18 B22 B20 102.4(4) . . . . ? B13 B18 B22 B20 1.4(5) . . . . ? C30 B18 B22 B17 -38.3(3) . . . . ? B19 B18 B22 B17 -138.1(3) . . . . ? B13 B18 B22 B17 -101.0(4) . . . . ? C30 B18 B22 B19 99.8(3) . . . . ? B17 B18 B22 B19 138.1(3) . . . . ? B13 B18 B22 B19 37.1(3) . . . . ? B13 B19 B22 B21 64.7(4) . . . . ? B20 B19 B22 B21 -37.4(3) . . . . ? B14 B19 B22 B21 0.5(4) . . . . ? B18 B19 B22 B21 102.1(3) . . . . ? B13 B19 B22 B20 102.1(4) . . . . ? B14 B19 B22 B20 37.9(3) . . . . ? B18 B19 B22 B20 139.5(3) . . . . ? B13 B19 B22 B17 -0.1(5) . . . . ? B20 B19 B22 B17 -102.3(4) . . . . ? B14 B19 B22 B17 -64.3(4) . . . . ? B18 B19 B22 B17 37.3(3) . . . . ? B13 B19 B22 B18 -37.4(3) . . . . ? B20 B19 B22 B18 -139.5(3) . . . . ? B14 B19 B22 B18 -101.6(3) . . . . ? B5 B4 C1 C2 -105.4(3) . . . . ? B3 B4 C1 C2 37.2(3) . . . . ? B9 B4 C1 C2 -1.8(4) . . . . ? B10 B4 C1 C2 -64.8(4) . . . . ? B5 B4 C1 B6 -36.0(3) . . . . ? B3 B4 C1 B6 106.7(3) . . . . ? B9 B4 C1 B6 67.6(4) . . . . ? B10 B4 C1 B6 4.6(4) . . . . ? B3 B4 C1 B5 142.6(3) . . . . ? B9 B4 C1 B5 103.6(3) . . . . ? B10 B4 C1 B5 40.6(3) . . . . ? B5 B4 C1 B3 -142.6(3) . . . . ? B9 B4 C1 B3 -39.1(3) . . . . ? B10 B4 C1 B3 -102.1(3) . . . . ? B5 B4 C1 S1 109.4(3) . . . . ? B3 B4 C1 S1 -107.9(3) . . . . ? B9 B4 C1 S1 -147.0(3) . . . . ? B10 B4 C1 S1 150.0(3) . . . . ? B5 B6 C1 C2 140.5(3) . . . . ? B11 B6 C1 C2 99.8(3) . . . . ? B7 B6 C1 C2 37.5(3) . . . . ? C2 B6 C1 B4 -104.3(3) . . . . ? B5 B6 C1 B4 36.2(3) . . . . ? B11 B6 C1 B4 -4.5(4) . . . . ? B7 B6 C1 B4 -66.8(4) . . . . ? C2 B6 C1 B5 -140.5(3) . . . . ? B11 B6 C1 B5 -40.6(3) . . . . ? B7 B6 C1 B5 -103.0(3) . . . . ? C2 B6 C1 B3 -33.6(3) . . . . ? B5 B6 C1 B3 106.8(3) . . . . ? B11 B6 C1 B3 66.2(4) . . . . ? B7 B6 C1 B3 3.8(4) . . . . ? C2 B6 C1 S1 105.4(3) . . . . ? B5 B6 C1 S1 -114.1(3) . . . . ? B11 B6 C1 S1 -154.7(3) . . . . ? B7 B6 C1 S1 142.9(2) . . . . ? B6 B5 C1 C2 -38.0(3) . . . . ? B4 B5 C1 C2 105.1(3) . . . . ? B11 B5 C1 C2 2.5(4) . . . . ? B10 B5 C1 C2 63.9(4) . . . . ? B6 B5 C1 B4 -143.1(3) . . . . ? B11 B5 C1 B4 -102.6(4) . . . . ? B10 B5 C1 B4 -41.2(3) . . . . ? B4 B5 C1 B6 143.1(3) . . . . ? B11 B5 C1 B6 40.5(3) . . . . ? B10 B5 C1 B6 101.9(3) . . . . ? B6 B5 C1 B3 -106.3(4) . . . . ? B4 B5 C1 B3 36.8(3) . . . . ? B11 B5 C1 B3 -65.8(4) . . . . ? B10 B5 C1 B3 -4.4(4) . . . . ? B6 B5 C1 S1 99.7(3) . . . . ? B4 B5 C1 S1 -117.2(3) . . . . ? B11 B5 C1 S1 140.2(3) . . . . ? B10 B5 C1 S1 -158.4(3) . . . . ? B9 B3 C1 C2 -100.6(3) . . . . ? B4 B3 C1 C2 -140.7(3) . . . . ? B8 B3 C1 C2 -37.3(3) . . . . ? C2 B3 C1 B4 140.7(3) . . . . ? B9 B3 C1 B4 40.1(3) . . . . ? B8 B3 C1 B4 103.4(3) . . . . ? C2 B3 C1 B6 34.1(3) . . . . ? B9 B3 C1 B6 -66.6(4) . . . . ? B4 B3 C1 B6 -106.7(3) . . . . ? B8 B3 C1 B6 -3.2(4) . . . . ? C2 B3 C1 B5 104.0(3) . . . . ? B9 B3 C1 B5 3.3(4) . . . . ? B4 B3 C1 B5 -36.8(3) . . . . ? B8 B3 C1 B5 66.7(4) . . . . ? C2 B3 C1 S1 -101.7(3) . . . . ? B9 B3 C1 S1 157.7(3) . . . . ? B4 B3 C1 S1 117.6(3) . . . . ? B8 B3 C1 S1 -139.0(3) . . . . ? B4 C1 C2 B8 2.9(4) . . . . ? B6 C1 C2 B8 -104.4(3) . . . . ? B5 C1 C2 B8 -66.5(4) . . . . ? B3 C1 C2 B8 40.8(3) . . . . ? S1 C1 C2 B8 152.6(3) . . . . ? B4 C1 C2 B7 67.7(4) . . . . ? B6 C1 C2 B7 -39.6(3) . . . . ? B5 C1 C2 B7 -1.7(4) . . . . ? B3 C1 C2 B7 105.6(3) . . . . ? S1 C1 C2 B7 -142.6(3) . . . . ? B4 C1 C2 B3 -37.9(3) . . . . ? B6 C1 C2 B3 -145.2(3) . . . . ? B5 C1 C2 B3 -107.3(3) . . . . ? S1 C1 C2 B3 111.8(3) . . . . ? B4 C1 C2 S2 -146.4(3) . . . . ? B6 C1 C2 S2 106.3(3) . . . . ? B5 C1 C2 S2 144.2(3) . . . . ? B3 C1 C2 S2 -108.5(3) . . . . ? S1 C1 C2 S2 3.3(4) . . . . ? B4 C1 C2 B6 107.3(3) . . . . ? B5 C1 C2 B6 37.9(3) . . . . ? B3 C1 C2 B6 145.2(3) . . . . ? S1 C1 C2 B6 -103.0(3) . . . . ? B7 B8 C2 C1 99.8(3) . . . . ? B12 B8 C2 C1 61.7(4) . . . . ? B3 B8 C2 C1 -39.6(3) . . . . ? B9 B8 C2 C1 -2.6(4) . . . . ? B12 B8 C2 B7 -38.1(3) . . . . ? B3 B8 C2 B7 -139.3(3) . . . . ? B9 B8 C2 B7 -102.4(4) . . . . ? B7 B8 C2 B3 139.3(3) . . . . ? B12 B8 C2 B3 101.3(4) . . . . ? B9 B8 C2 B3 36.9(3) . . . . ? B7 B8 C2 S2 -112.2(3) . . . . ? B12 B8 C2 S2 -150.3(3) . . . . ? B3 B8 C2 S2 108.4(3) . . . . ? B9 B8 C2 S2 145.4(3) . . . . ? B7 B8 C2 B6 36.4(3) . . . . ? B12 B8 C2 B6 -1.6(4) . . . . ? B3 B8 C2 B6 -102.9(3) . . . . ? B9 B8 C2 B6 -66.0(4) . . . . ? B12 B7 C2 C1 -63.6(4) . . . . ? B8 B7 C2 C1 -102.4(3) . . . . ? B6 B7 C2 C1 38.6(3) . . . . ? B11 B7 C2 C1 0.1(4) . . . . ? B12 B7 C2 B8 38.8(3) . . . . ? B6 B7 C2 B8 141.0(3) . . . . ? B11 B7 C2 B8 102.5(4) . . . . ? B12 B7 C2 B3 0.3(4) . . . . ? B8 B7 C2 B3 -38.5(3) . . . . ? B6 B7 C2 B3 102.4(3) . . . . ? B11 B7 C2 B3 63.9(4) . . . . ? B12 B7 C2 S2 151.8(3) . . . . ? B8 B7 C2 S2 113.0(3) . . . . ? B6 B7 C2 S2 -106.0(3) . . . . ? B11 B7 C2 S2 -144.5(3) . . . . ? B12 B7 C2 B6 -102.2(4) . . . . ? B8 B7 C2 B6 -141.0(3) . . . . ? B11 B7 C2 B6 -38.5(3) . . . . ? B9 B3 C2 C1 97.5(3) . . . . ? B4 B3 C2 C1 34.0(3) . . . . ? B8 B3 C2 C1 135.8(3) . . . . ? C1 B3 C2 B8 -135.8(3) . . . . ? B9 B3 C2 B8 -38.3(3) . . . . ? B4 B3 C2 B8 -101.9(3) . . . . ? C1 B3 C2 B7 -97.9(3) . . . . ? B9 B3 C2 B7 -0.4(4) . . . . ? B4 B3 C2 B7 -63.9(4) . . . . ? B8 B3 C2 B7 38.0(3) . . . . ? C1 B3 C2 S2 109.4(3) . . . . ? B9 B3 C2 S2 -153.1(3) . . . . ? B4 B3 C2 S2 143.3(3) . . . . ? B8 B3 C2 S2 -114.8(3) . . . . ? C1 B3 C2 B6 -31.6(3) . . . . ? B9 B3 C2 B6 65.9(4) . . . . ? B4 B3 C2 B6 2.4(4) . . . . ? B8 B3 C2 B6 104.3(3) . . . . ? B5 B6 C2 C1 -34.6(3) . . . . ? B11 B6 C2 C1 -97.8(3) . . . . ? B7 B6 C2 C1 -136.1(3) . . . . ? C1 B6 C2 B8 99.7(3) . . . . ? B5 B6 C2 B8 65.0(4) . . . . ? B11 B6 C2 B8 1.9(4) . . . . ? B7 B6 C2 B8 -36.4(3) . . . . ? C1 B6 C2 B7 136.1(3) . . . . ? B5 B6 C2 B7 101.4(3) . . . . ? B11 B6 C2 B7 38.3(3) . . . . ? C1 B6 C2 B3 31.9(3) . . . . ? B5 B6 C2 B3 -2.7(4) . . . . ? B11 B6 C2 B3 -65.9(4) . . . . ? B7 B6 C2 B3 -104.2(3) . . . . ? C1 B6 C2 S2 -109.7(3) . . . . ? B5 B6 C2 S2 -144.4(3) . . . . ? B11 B6 C2 S2 152.5(3) . . . . ? B7 B6 C2 S2 114.2(3) . . . . ? C7 C3 C4 C5 177.4(4) . . . . ? Co1 C3 C4 C5 -0.2(6) . . . . ? C3 C4 C5 C6 14.5(7) . . . . ? C4 C5 C6 C13 -179.8(4) . . . . ? C4 C5 C6 S1 -5.4(6) . . . . ? C4 C3 C7 C12 -47.6(5) . . . . ? Co1 C3 C7 C12 130.2(3) . . . . ? C4 C3 C7 C8 132.2(4) . . . . ? Co1 C3 C7 C8 -50.1(5) . . . . ? C12 C7 C8 C9 -1.4(5) . . . . ? C3 C7 C8 C9 178.8(3) . . . . ? C7 C8 C9 C10 1.0(6) . . . . ? C8 C9 C10 C11 -1.6(6) . . . . ? C9 C10 C11 C12 2.7(7) . . . . ? C10 C11 C12 C7 -3.3(6) . . . . ? C8 C7 C12 C11 2.6(6) . . . . ? C3 C7 C12 C11 -177.7(4) . . . . ? C5 C6 C13 C18 -36.2(6) . . . . ? S1 C6 C13 C18 149.3(3) . . . . ? C5 C6 C13 C14 142.7(4) . . . . ? S1 C6 C13 C14 -31.8(5) . . . . ? C18 C13 C14 C15 1.5(6) . . . . ? C6 C13 C14 C15 -177.4(4) . . . . ? C13 C14 C15 C16 -1.7(6) . . . . ? C14 C15 C16 C17 1.9(7) . . . . ? C15 C16 C17 C18 -1.8(7) . . . . ? C16 C17 C18 C13 1.6(6) . . . . ? C14 C13 C18 C17 -1.5(6) . . . . ? C6 C13 C18 C17 177.5(4) . . . . ? C23 C19 C20 C21 2.3(4) . . . . ? C24 C19 C20 C21 -168.1(4) . . . . ? Co1 C19 C20 C21 64.0(3) . . . . ? C23 C19 C20 C25 173.0(4) . . . . ? C24 C19 C20 C25 2.6(7) . . . . ? Co1 C19 C20 C25 -125.3(4) . . . . ? C23 C19 C20 Co1 -61.6(3) . . . . ? C24 C19 C20 Co1 127.9(4) . . . . ? C19 C20 C21 C22 -1.3(4) . . . . ? C25 C20 C21 C22 -172.6(4) . . . . ? Co1 C20 C21 C22 60.5(3) . . . . ? C19 C20 C21 C26 173.6(4) . . . . ? C25 C20 C21 C26 2.2(6) . . . . ? Co1 C20 C21 C26 -124.7(4) . . . . ? C19 C20 C21 Co1 -61.8(3) . . . . ? C25 C20 C21 Co1 126.9(4) . . . . ? C20 C21 C22 C23 -0.3(4) . . . . ? C26 C21 C22 C23 -174.9(4) . . . . ? Co1 C21 C22 C23 57.3(3) . . . . ? C20 C21 C22 C27 173.8(4) . . . . ? C26 C21 C22 C27 -0.9(7) . . . . ? Co1 C21 C22 C27 -128.6(4) . . . . ? C20 C21 C22 Co1 -57.6(3) . . . . ? C26 C21 C22 Co1 127.7(4) . . . . ? C20 C19 C23 C22 -2.5(4) . . . . ? C24 C19 C23 C22 168.3(4) . . . . ? Co1 C19 C23 C22 -63.7(3) . . . . ? C20 C19 C23 C28 -178.8(4) . . . . ? C24 C19 C23 C28 -8.0(6) . . . . ? Co1 C19 C23 C28 120.1(4) . . . . ? C20 C19 C23 Co1 61.1(3) . . . . ? C24 C19 C23 Co1 -128.1(4) . . . . ? C21 C22 C23 C19 1.7(4) . . . . ? C27 C22 C23 C19 -172.3(4) . . . . ? Co1 C22 C23 C19 61.2(3) . . . . ? C21 C22 C23 C28 178.0(4) . . . . ? C27 C22 C23 C28 3.9(6) . . . . ? Co1 C22 C23 C28 -122.6(4) . . . . ? C21 C22 C23 Co1 -59.4(3) . . . . ? C27 C22 C23 Co1 126.5(4) . . . . ? B15 B14 C29 C30 104.1(3) . . . . ? B19 B14 C29 C30 0.7(5) . . . . ? B20 B14 C29 C30 62.6(4) . . . . ? B13 B14 C29 C30 -39.3(3) . . . . ? B15 B14 C29 B13 143.3(3) . . . . ? B19 B14 C29 B13 40.0(3) . . . . ? B20 B14 C29 B13 101.9(3) . . . . ? B15 B14 C29 B16 35.2(3) . . . . ? B19 B14 C29 B16 -68.1(4) . . . . ? B20 B14 C29 B16 -6.2(4) . . . . ? B13 B14 C29 B16 -108.1(4) . . . . ? B19 B14 C29 B15 -103.3(4) . . . . ? B20 B14 C29 B15 -41.5(3) . . . . ? B13 B14 C29 B15 -143.3(3) . . . . ? B15 B14 C29 S3 -109.8(3) . . . . ? B19 B14 C29 S3 146.9(3) . . . . ? B20 B14 C29 S3 -151.2(3) . . . . ? B13 B14 C29 S3 106.9(3) . . . . ? B19 B13 C29 C30 98.6(3) . . . . ? B18 B13 C29 C30 36.6(3) . . . . ? B14 B13 C29 C30 138.8(3) . . . . ? C30 B13 C29 B14 -138.8(3) . . . . ? B19 B13 C29 B14 -40.2(3) . . . . ? B18 B13 C29 B14 -102.2(3) . . . . ? C30 B13 C29 B16 -34.5(3) . . . . ? B19 B13 C29 B16 64.1(4) . . . . ? B18 B13 C29 B16 2.1(4) . . . . ? B14 B13 C29 B16 104.3(4) . . . . ? C30 B13 C29 B15 -103.4(3) . . . . ? B19 B13 C29 B15 -4.7(4) . . . . ? B18 B13 C29 B15 -66.8(4) . . . . ? B14 B13 C29 B15 35.4(3) . . . . ? C30 B13 C29 S3 102.9(3) . . . . ? B19 B13 C29 S3 -158.5(3) . . . . ? B18 B13 C29 S3 139.5(3) . . . . ? B14 B13 C29 S3 -118.3(3) . . . . ? B21 B16 C29 C30 -99.2(3) . . . . ? B15 B16 C29 C30 -139.9(3) . . . . ? B17 B16 C29 C30 -35.1(3) . . . . ? C30 B16 C29 B14 104.6(3) . . . . ? B21 B16 C29 B14 5.4(4) . . . . ? B15 B16 C29 B14 -35.4(3) . . . . ? B17 B16 C29 B14 69.5(4) . . . . ? C30 B16 C29 B13 34.4(3) . . . . ? B21 B16 C29 B13 -64.7(4) . . . . ? B15 B16 C29 B13 -105.5(3) . . . . ? B17 B16 C29 B13 -0.7(4) . . . . ? C30 B16 C29 B15 139.9(3) . . . . ? B21 B16 C29 B15 40.8(3) . . . . ? B17 B16 C29 B15 104.8(3) . . . . ? C30 B16 C29 S3 -105.5(3) . . . . ? B21 B16 C29 S3 155.3(3) . . . . ? B15 B16 C29 S3 114.5(3) . . . . ? B17 B16 C29 S3 -140.7(3) . . . . ? B16 B15 C29 C30 38.2(3) . . . . ? B14 B15 C29 C30 -104.7(3) . . . . ? B21 B15 C29 C30 -1.8(4) . . . . ? B20 B15 C29 C30 -63.5(4) . . . . ? B16 B15 C29 B14 142.9(3) . . . . ? B21 B15 C29 B14 102.9(4) . . . . ? B20 B15 C29 B14 41.3(3) . . . . ? B16 B15 C29 B13 107.0(4) . . . . ? B14 B15 C29 B13 -35.9(3) . . . . ? B21 B15 C29 B13 67.0(4) . . . . ? B20 B15 C29 B13 5.4(4) . . . . ? B14 B15 C29 B16 -142.9(3) . . . . ? B21 B15 C29 B16 -40.0(3) . . . . ? B20 B15 C29 B16 -101.7(4) . . . . ? B16 B15 C29 S3 -100.1(3) . . . . ? B14 B15 C29 S3 117.0(3) . . . . ? B21 B15 C29 S3 -140.1(3) . . . . ? B20 B15 C29 S3 158.3(3) . . . . ? B14 C29 C30 B17 -67.3(4) . . . . ? B13 C29 C30 B17 -106.9(3) . . . . ? B16 C29 C30 B17 38.0(3) . . . . ? B15 C29 C30 B17 0.3(4) . . . . ? S3 C29 C30 B17 142.0(3) . . . . ? B14 C29 C30 B18 -0.2(4) . . . . ? B13 C29 C30 B18 -39.8(3) . . . . ? B16 C29 C30 B18 105.1(3) . . . . ? B15 C29 C30 B18 67.4(4) . . . . ? S3 C29 C30 B18 -150.8(3) . . . . ? B14 C29 C30 B13 39.6(3) . . . . ? B16 C29 C30 B13 144.9(3) . . . . ? B15 C29 C30 B13 107.2(3) . . . . ? S3 C29 C30 B13 -111.1(3) . . . . ? B14 C29 C30 B16 -105.3(4) . . . . ? B13 C29 C30 B16 -144.9(3) . . . . ? B15 C29 C30 B16 -37.7(3) . . . . ? S3 C29 C30 B16 104.0(3) . . . . ? B14 C29 C30 S4 147.4(3) . . . . ? B13 C29 C30 S4 107.8(3) . . . . ? B16 C29 C30 S4 -107.3(3) . . . . ? B15 C29 C30 S4 -145.0(3) . . . . ? S3 C29 C30 S4 -3.3(4) . . . . ? B22 B17 C30 C29 62.7(4) . . . . ? B16 B17 C30 C29 -37.4(3) . . . . ? B18 B17 C30 C29 102.0(3) . . . . ? B21 B17 C30 C29 1.3(4) . . . . ? B22 B17 C30 B18 -39.4(3) . . . . ? B16 B17 C30 B18 -139.4(3) . . . . ? B21 B17 C30 B18 -100.7(4) . . . . ? B22 B17 C30 B13 -2.8(4) . . . . ? B16 B17 C30 B13 -102.8(3) . . . . ? B18 B17 C30 B13 36.6(3) . . . . ? B21 B17 C30 B13 -64.1(4) . . . . ? B22 B17 C30 B16 100.0(4) . . . . ? B18 B17 C30 B16 139.4(3) . . . . ? B21 B17 C30 B16 38.7(3) . . . . ? B22 B17 C30 S4 -153.2(3) . . . . ? B16 B17 C30 S4 106.8(3) . . . . ? B18 B17 C30 S4 -113.8(3) . . . . ? B21 B17 C30 S4 145.5(3) . . . . ? B19 B18 C30 C29 -0.4(4) . . . . ? B17 B18 C30 C29 -103.0(3) . . . . ? B13 B18 C30 C29 39.0(3) . . . . ? B22 B18 C30 C29 -64.3(4) . . . . ? B19 B18 C30 B17 102.6(4) . . . . ? B13 B18 C30 B17 142.0(3) . . . . ? B22 B18 C30 B17 38.8(3) . . . . ? B19 B18 C30 B13 -39.4(3) . . . . ? B17 B18 C30 B13 -142.0(3) . . . . ? B22 B18 C30 B13 -103.2(3) . . . . ? B19 B18 C30 B16 64.4(4) . . . . ? B17 B18 C30 B16 -38.2(3) . . . . ? B13 B18 C30 B16 103.8(3) . . . . ? B22 B18 C30 B16 0.6(4) . . . . ? B19 B18 C30 S4 -146.3(3) . . . . ? B17 B18 C30 S4 111.1(3) . . . . ? B13 B18 C30 S4 -106.9(3) . . . . ? B22 B18 C30 S4 149.9(3) . . . . ? B19 B13 C30 C29 -97.4(3) . . . . ? B18 B13 C30 C29 -136.9(3) . . . . ? B14 B13 C30 C29 -35.4(3) . . . . ? C29 B13 C30 B17 100.1(3) . . . . ? B19 B13 C30 B17 2.7(4) . . . . ? B18 B13 C30 B17 -36.8(3) . . . . ? B14 B13 C30 B17 64.7(4) . . . . ? C29 B13 C30 B18 136.9(3) . . . . ? B19 B13 C30 B18 39.5(3) . . . . ? B14 B13 C30 B18 101.5(3) . . . . ? C29 B13 C30 B16 32.5(3) . . . . ? B19 B13 C30 B16 -64.9(4) . . . . ? B18 B13 C30 B16 -104.4(3) . . . . ? B14 B13 C30 B16 -2.9(4) . . . . ? C29 B13 C30 S4 -108.5(3) . . . . ? B19 B13 C30 S4 154.1(3) . . . . ? B18 B13 C30 S4 114.6(3) . . . . ? B14 B13 C30 S4 -143.9(3) . . . . ? B21 B16 C30 C29 98.6(4) . . . . ? B15 B16 C30 C29 35.5(3) . . . . ? B17 B16 C30 C29 138.9(3) . . . . ? C29 B16 C30 B17 -138.9(3) . . . . ? B21 B16 C30 B17 -40.2(3) . . . . ? B15 B16 C30 B17 -103.4(3) . . . . ? C29 B16 C30 B18 -100.2(3) . . . . ? B21 B16 C30 B18 -1.5(4) . . . . ? B15 B16 C30 B18 -64.7(4) . . . . ? B17 B16 C30 B18 38.7(3) . . . . ? C29 B16 C30 B13 -32.6(3) . . . . ? B21 B16 C30 B13 66.1(4) . . . . ? B15 B16 C30 B13 2.9(4) . . . . ? B17 B16 C30 B13 106.3(3) . . . . ? C29 B16 C30 S4 108.7(3) . . . . ? B21 B16 C30 S4 -152.7(3) . . . . ? B15 B16 C30 S4 144.1(3) . . . . ? B17 B16 C30 S4 -112.5(3) . . . . ? C35 C31 C32 C33 -176.2(4) . . . . ? Co2 C31 C32 C33 -2.7(6) . . . . ? C31 C32 C33 C34 -16.1(8) . . . . ? C32 C33 C34 C41 -174.8(4) . . . . ? C32 C33 C34 S3 4.4(7) . . . . ? C32 C31 C35 C40 45.5(5) . . . . ? Co2 C31 C35 C40 -128.3(3) . . . . ? C32 C31 C35 C36 -133.4(4) . . . . ? Co2 C31 C35 C36 52.8(5) . . . . ? C40 C35 C36 C37 2.8(6) . . . . ? C31 C35 C36 C37 -178.3(4) . . . . ? C35 C36 C37 C38 -0.5(7) . . . . ? C36 C37 C38 C39 -1.2(7) . . . . ? C37 C38 C39 C40 0.6(7) . . . . ? C36 C35 C40 C39 -3.5(6) . . . . ? C31 C35 C40 C39 177.6(4) . . . . ? C38 C39 C40 C35 1.9(6) . . . . ? C33 C34 C41 C46 -152.6(4) . . . . ? S3 C34 C41 C46 28.2(5) . . . . ? C33 C34 C41 C42 29.1(6) . . . . ? S3 C34 C41 C42 -150.2(3) . . . . ? C46 C41 C42 C43 -2.2(6) . . . . ? C34 C41 C42 C43 176.2(4) . . . . ? C41 C42 C43 C44 -1.1(6) . . . . ? C42 C43 C44 C45 4.5(6) . . . . ? C43 C44 C45 C46 -4.5(6) . . . . ? C42 C41 C46 C45 2.2(6) . . . . ? C34 C41 C46 C45 -176.2(4) . . . . ? C44 C45 C46 C41 1.0(6) . . . . ? C51 C47 C48 C49 -0.1(4) . . . . ? C52 C47 C48 C49 -174.5(4) . . . . ? Co2 C47 C48 C49 57.8(3) . . . . ? C51 C47 C48 C53 176.8(4) . . . . ? C52 C47 C48 C53 2.5(7) . . . . ? Co2 C47 C48 C53 -125.2(4) . . . . ? C51 C47 C48 Co2 -57.9(3) . . . . ? C52 C47 C48 Co2 127.7(4) . . . . ? C47 C48 C49 C50 2.0(4) . . . . ? C53 C48 C49 C50 -174.9(4) . . . . ? Co2 C48 C49 C50 61.8(3) . . . . ? C47 C48 C49 C54 169.1(4) . . . . ? C53 C48 C49 C54 -7.8(7) . . . . ? Co2 C48 C49 C54 -131.1(4) . . . . ? C47 C48 C49 Co2 -59.8(3) . . . . ? C53 C48 C49 Co2 123.2(4) . . . . ? C48 C49 C50 C51 -3.1(4) . . . . ? C54 C49 C50 C51 -170.7(4) . . . . ? Co2 C49 C50 C51 60.8(3) . . . . ? C48 C49 C50 C55 169.1(4) . . . . ? C54 C49 C50 C55 1.5(6) . . . . ? Co2 C49 C50 C55 -127.0(4) . . . . ? C48 C49 C50 Co2 -63.8(3) . . . . ? C54 C49 C50 Co2 128.6(4) . . . . ? C49 C50 C51 C47 3.0(4) . . . . ? C55 C50 C51 C47 -169.6(4) . . . . ? Co2 C50 C51 C47 63.8(3) . . . . ? C49 C50 C51 C56 175.8(4) . . . . ? C55 C50 C51 C56 3.2(6) . . . . ? Co2 C50 C51 C56 -123.5(4) . . . . ? C49 C50 C51 Co2 -60.7(3) . . . . ? C55 C50 C51 Co2 126.7(4) . . . . ? C48 C47 C51 C50 -1.8(4) . . . . ? C52 C47 C51 C50 172.5(4) . . . . ? Co2 C47 C51 C50 -61.7(3) . . . . ? C48 C47 C51 C56 -174.6(4) . . . . ? C52 C47 C51 C56 -0.4(7) . . . . ? Co2 C47 C51 C56 125.5(4) . . . . ? C48 C47 C51 Co2 59.9(3) . . . . ? C52 C47 C51 Co2 -125.9(4) . . . . ? C4 C3 Co1 C20 153.9(3) . . . . ? C7 C3 Co1 C20 -23.6(3) . . . . ? C4 C3 Co1 C19 118.2(3) . . . . ? C7 C3 Co1 C19 -59.2(3) . . . . ? C4 C3 Co1 C23 83.4(3) . . . . ? C7 C3 Co1 C23 -94.1(3) . . . . ? C4 C3 Co1 C21 158.1(3) . . . . ? C7 C3 Co1 C21 -19.4(4) . . . . ? C4 C3 Co1 C22 80.2(4) . . . . ? C7 C3 Co1 C22 -97.3(4) . . . . ? C4 C3 Co1 S1 -13.6(3) . . . . ? C7 C3 Co1 S1 168.9(3) . . . . ? C4 C3 Co1 S2 -107.6(3) . . . . ? C7 C3 Co1 S2 74.9(3) . . . . ? C19 C20 Co1 C3 -65.6(2) . . . . ? C21 C20 Co1 C3 176.6(2) . . . . ? C25 C20 Co1 C3 57.8(4) . . . . ? C21 C20 Co1 C19 -117.8(3) . . . . ? C25 C20 Co1 C19 123.5(4) . . . . ? C19 C20 Co1 C23 38.6(2) . . . . ? C21 C20 Co1 C23 -79.2(2) . . . . ? C25 C20 Co1 C23 162.1(4) . . . . ? C19 C20 Co1 C21 117.8(3) . . . . ? C25 C20 Co1 C21 -118.7(4) . . . . ? C19 C20 Co1 C22 81.4(2) . . . . ? C21 C20 Co1 C22 -36.4(2) . . . . ? C25 C20 Co1 C22 -155.1(4) . . . . ? C19 C20 Co1 S1 87.7(3) . . . . ? C21 C20 Co1 S1 -30.1(4) . . . . ? C25 C20 Co1 S1 -148.8(3) . . . . ? C19 C20 Co1 S2 -158.2(2) . . . . ? C21 C20 Co1 S2 84.1(2) . . . . ? C25 C20 Co1 S2 -34.7(4) . . . . ? C23 C19 Co1 C3 -122.6(2) . . . . ? C20 C19 Co1 C3 120.9(2) . . . . ? C24 C19 Co1 C3 -2.2(4) . . . . ? C23 C19 Co1 C20 116.5(3) . . . . ? C24 C19 Co1 C20 -123.1(5) . . . . ? C20 C19 Co1 C23 -116.5(3) . . . . ? C24 C19 Co1 C23 120.3(5) . . . . ? C23 C19 Co1 C21 78.7(2) . . . . ? C20 C19 Co1 C21 -37.8(2) . . . . ? C24 C19 Co1 C21 -160.9(5) . . . . ? C23 C19 Co1 C22 37.1(2) . . . . ? C20 C19 Co1 C22 -79.4(2) . . . . ? C24 C19 Co1 C22 157.5(5) . . . . ? C23 C19 Co1 S1 -23.7(3) . . . . ? C20 C19 Co1 S1 -140.27(19) . . . . ? C24 C19 Co1 S1 96.6(4) . . . . ? C23 C19 Co1 S2 147.43(19) . . . . ? C20 C19 Co1 S2 30.9(3) . . . . ? C24 C19 Co1 S2 -92.2(4) . . . . ? C19 C23 Co1 C3 64.1(3) . . . . ? C22 C23 Co1 C3 -177.4(2) . . . . ? C28 C23 Co1 C3 -54.7(4) . . . . ? C19 C23 Co1 C20 -38.9(2) . . . . ? C22 C23 Co1 C20 79.6(2) . . . . ? C28 C23 Co1 C20 -157.7(4) . . . . ? C22 C23 Co1 C19 118.5(3) . . . . ? C28 C23 Co1 C19 -118.8(4) . . . . ? C19 C23 Co1 C21 -82.4(2) . . . . ? C22 C23 Co1 C21 36.1(2) . . . . ? C28 C23 Co1 C21 158.8(4) . . . . ? C19 C23 Co1 C22 -118.5(3) . . . . ? C28 C23 Co1 C22 122.7(5) . . . . ? C19 C23 Co1 S1 162.4(2) . . . . ? C22 C23 Co1 S1 -79.1(2) . . . . ? C28 C23 Co1 S1 43.6(4) . . . . ? C19 C23 Co1 S2 -86.3(4) . . . . ? C22 C23 Co1 S2 32.2(4) . . . . ? C28 C23 Co1 S2 154.9(3) . . . . ? C22 C21 Co1 C3 -125.1(3) . . . . ? C20 C21 Co1 C3 -6.2(4) . . . . ? C26 C21 Co1 C3 110.6(4) . . . . ? C22 C21 Co1 C20 -118.8(3) . . . . ? C26 C21 Co1 C20 116.9(5) . . . . ? C22 C21 Co1 C19 -80.5(2) . . . . ? C20 C21 Co1 C19 38.3(2) . . . . ? C26 C21 Co1 C19 155.1(4) . . . . ? C22 C21 Co1 C23 -37.0(2) . . . . ? C20 C21 Co1 C23 81.8(2) . . . . ? C26 C21 Co1 C23 -161.3(4) . . . . ? C20 C21 Co1 C22 118.8(3) . . . . ? C26 C21 Co1 C22 -124.3(5) . . . . ? C22 C21 Co1 S1 45.9(2) . . . . ? C20 C21 Co1 S1 164.66(19) . . . . ? C26 C21 Co1 S1 -78.5(4) . . . . ? C22 C21 Co1 S2 141.5(2) . . . . ? C20 C21 Co1 S2 -99.7(2) . . . . ? C26 C21 Co1 S2 17.1(4) . . . . ? C21 C22 Co1 C3 124.3(3) . . . . ? C23 C22 Co1 C3 4.8(4) . . . . ? C27 C22 Co1 C3 -113.6(4) . . . . ? C21 C22 Co1 C20 37.8(2) . . . . ? C23 C22 Co1 C20 -81.8(2) . . . . ? C27 C22 Co1 C20 159.8(4) . . . . ? C21 C22 Co1 C19 81.8(2) . . . . ? C23 C22 Co1 C19 -37.8(2) . . . . ? C27 C22 Co1 C19 -156.2(4) . . . . ? C21 C22 Co1 C23 119.6(3) . . . . ? C27 C22 Co1 C23 -118.4(5) . . . . ? C23 C22 Co1 C21 -119.6(3) . . . . ? C27 C22 Co1 C21 122.0(5) . . . . ? C21 C22 Co1 S1 -139.2(2) . . . . ? C23 C22 Co1 S1 101.3(2) . . . . ? C27 C22 Co1 S1 -17.2(4) . . . . ? C21 C22 Co1 S2 -46.5(2) . . . . ? C23 C22 Co1 S2 -166.10(19) . . . . ? C27 C22 Co1 S2 75.5(4) . . . . ? C32 C31 Co2 C50 -104.8(3) . . . . ? C35 C31 Co2 C50 68.5(3) . . . . ? C32 C31 Co2 C49 -142.2(3) . . . . ? C35 C31 Co2 C49 31.1(3) . . . . ? C32 C31 Co2 C51 -72.6(4) . . . . ? C35 C31 Co2 C51 100.7(3) . . . . ? C32 C31 Co2 C48 -151.8(3) . . . . ? C35 C31 Co2 C48 21.5(4) . . . . ? C32 C31 Co2 C47 -82.1(5) . . . . ? C35 C31 Co2 C47 91.3(4) . . . . ? C32 C31 Co2 S3 20.2(3) . . . . ? C35 C31 Co2 S3 -166.5(3) . . . . ? C32 C31 Co2 S4 113.1(3) . . . . ? C35 C31 Co2 S4 -73.6(3) . . . . ? C49 C50 Co2 C31 -111.5(3) . . . . ? C51 C50 Co2 C31 130.4(2) . . . . ? C55 C50 Co2 C31 12.2(4) . . . . ? C51 C50 Co2 C49 -118.1(3) . . . . ? C55 C50 Co2 C49 123.7(5) . . . . ? C49 C50 Co2 C51 118.1(3) . . . . ? C55 C50 Co2 C51 -118.2(5) . . . . ? C49 C50 Co2 C48 37.9(2) . . . . ? C51 C50 Co2 C48 -80.2(2) . . . . ? C55 C50 Co2 C48 161.6(4) . . . . ? C49 C50 Co2 C47 79.7(3) . . . . ? C51 C50 Co2 C47 -38.3(2) . . . . ? C55 C50 Co2 C47 -156.5(4) . . . . ? C49 C50 Co2 S3 152.0(2) . . . . ? C51 C50 Co2 S3 33.9(3) . . . . ? C55 C50 Co2 S3 -84.3(4) . . . . ? C49 C50 Co2 S4 -16.5(3) . . . . ? C51 C50 Co2 S4 -134.6(2) . . . . ? C55 C50 Co2 S4 107.2(4) . . . . ? C48 C49 Co2 C31 -170.3(2) . . . . ? C50 C49 Co2 C31 72.7(3) . . . . ? C54 C49 Co2 C31 -45.4(4) . . . . ? C48 C49 Co2 C50 117.0(3) . . . . ? C54 C49 Co2 C50 -118.1(5) . . . . ? C48 C49 Co2 C51 79.0(3) . . . . ? C50 C49 Co2 C51 -38.0(2) . . . . ? C54 C49 Co2 C51 -156.1(5) . . . . ? C50 C49 Co2 C48 -117.0(3) . . . . ? C54 C49 Co2 C48 124.9(5) . . . . ? C48 C49 Co2 C47 35.7(2) . . . . ? C50 C49 Co2 C47 -81.3(3) . . . . ? C54 C49 Co2 C47 160.6(5) . . . . ? C48 C49 Co2 S3 53.8(4) . . . . ? C50 C49 Co2 S3 -63.2(4) . . . . ? C54 C49 Co2 S3 178.7(3) . . . . ? C48 C49 Co2 S4 -73.4(2) . . . . ? C50 C49 Co2 S4 169.6(2) . . . . ? C54 C49 Co2 S4 51.5(4) . . . . ? C50 C51 Co2 C31 -56.4(3) . . . . ? C47 C51 Co2 C31 -173.2(2) . . . . ? C56 C51 Co2 C31 64.6(4) . . . . ? C47 C51 Co2 C50 -116.8(3) . . . . ? C56 C51 Co2 C50 121.0(5) . . . . ? C50 C51 Co2 C49 37.8(2) . . . . ? C47 C51 Co2 C49 -79.0(2) . . . . ? C56 C51 Co2 C49 158.8(4) . . . . ? C50 C51 Co2 C48 80.4(2) . . . . ? C47 C51 Co2 C48 -36.4(2) . . . . ? C56 C51 Co2 C48 -158.6(4) . . . . ? C50 C51 Co2 C47 116.8(3) . . . . ? C56 C51 Co2 C47 -122.2(5) . . . . ? C50 C51 Co2 S3 -152.8(2) . . . . ? C47 C51 Co2 S3 90.5(2) . . . . ? C56 C51 Co2 S3 -31.7(4) . . . . ? C50 C51 Co2 S4 111.4(3) . . . . ? C47 C51 Co2 S4 -5.4(4) . . . . ? C56 C51 Co2 S4 -127.6(3) . . . . ? C47 C48 Co2 C31 135.5(3) . . . . ? C49 C48 Co2 C31 15.1(4) . . . . ? C53 C48 Co2 C31 -103.9(4) . . . . ? C47 C48 Co2 C50 81.7(3) . . . . ? C49 C48 Co2 C50 -38.7(2) . . . . ? C53 C48 Co2 C50 -157.7(4) . . . . ? C47 C48 Co2 C49 120.4(3) . . . . ? C53 C48 Co2 C49 -119.0(5) . . . . ? C47 C48 Co2 C51 37.7(2) . . . . ? C49 C48 Co2 C51 -82.8(3) . . . . ? C53 C48 Co2 C51 158.2(4) . . . . ? C49 C48 Co2 C47 -120.4(3) . . . . ? C53 C48 Co2 C47 120.6(5) . . . . ? C47 C48 Co2 S3 -35.0(3) . . . . ? C49 C48 Co2 S3 -155.5(2) . . . . ? C53 C48 Co2 S3 85.5(4) . . . . ? C47 C48 Co2 S4 -128.3(2) . . . . ? C49 C48 Co2 S4 111.3(2) . . . . ? C53 C48 Co2 S4 -7.7(4) . . . . ? C48 C47 Co2 C31 -105.3(4) . . . . ? C51 C47 Co2 C31 13.7(4) . . . . ? C52 C47 Co2 C31 133.9(4) . . . . ? C48 C47 Co2 C50 -80.2(3) . . . . ? C51 C47 Co2 C50 38.8(2) . . . . ? C52 C47 Co2 C50 159.1(4) . . . . ? C48 C47 Co2 C49 -36.5(2) . . . . ? C51 C47 Co2 C49 82.5(2) . . . . ? C52 C47 Co2 C49 -157.2(5) . . . . ? C48 C47 Co2 C51 -119.0(3) . . . . ? C52 C47 Co2 C51 120.3(5) . . . . ? C51 C47 Co2 C48 119.0(3) . . . . ? C52 C47 Co2 C48 -120.8(5) . . . . ? C48 C47 Co2 S3 151.2(2) . . . . ? C51 C47 Co2 S3 -89.8(2) . . . . ? C52 C47 Co2 S3 30.4(4) . . . . ? C48 C47 Co2 S4 58.3(2) . . . . ? C51 C47 Co2 S4 177.25(19) . . . . ? C52 C47 Co2 S4 -62.5(4) . . . . ? C5 C6 S1 C1 105.1(3) . . . . ? C13 C6 S1 C1 -80.1(3) . . . . ? C5 C6 S1 Co1 -12.1(3) . . . . ? C13 C6 S1 Co1 162.7(2) . . . . ? C2 C1 S1 C6 -118.1(3) . . . . ? B4 C1 S1 C6 27.2(4) . . . . ? B6 C1 S1 C6 173.7(2) . . . . ? B5 C1 S1 C6 104.1(3) . . . . ? B3 C1 S1 C6 -49.0(3) . . . . ? C2 C1 S1 Co1 3.6(3) . . . . ? B4 C1 S1 Co1 148.9(3) . . . . ? B6 C1 S1 Co1 -64.6(3) . . . . ? B5 C1 S1 Co1 -134.2(3) . . . . ? B3 C1 S1 Co1 72.7(3) . . . . ? C3 Co1 S1 C6 17.99(17) . . . . ? C20 Co1 S1 C6 -136.8(3) . . . . ? C19 Co1 S1 C6 -78.3(2) . . . . ? C23 Co1 S1 C6 -93.14(17) . . . . ? C21 Co1 S1 C6 -157.29(17) . . . . ? C22 Co1 S1 C6 -131.14(17) . . . . ? S2 Co1 S1 C6 108.06(14) . . . . ? C3 Co1 S1 C1 -97.05(16) . . . . ? C20 Co1 S1 C1 108.1(3) . . . . ? C19 Co1 S1 C1 166.68(18) . . . . ? C23 Co1 S1 C1 151.83(16) . . . . ? C21 Co1 S1 C1 87.67(17) . . . . ? C22 Co1 S1 C1 113.82(17) . . . . ? S2 Co1 S1 C1 -6.98(13) . . . . ? C1 C2 S2 Co1 -8.2(3) . . . . ? B8 C2 S2 Co1 -153.0(3) . . . . ? B7 C2 S2 Co1 132.2(3) . . . . ? B3 C2 S2 Co1 -78.2(3) . . . . ? B6 C2 S2 Co1 60.1(3) . . . . ? C3 Co1 S2 C2 104.60(17) . . . . ? C20 Co1 S2 C2 -145.61(17) . . . . ? C19 Co1 S2 C2 -165.00(19) . . . . ? C23 Co1 S2 C2 -102.9(3) . . . . ? C21 Co1 S2 C2 -106.51(17) . . . . ? C22 Co1 S2 C2 -80.06(18) . . . . ? S1 Co1 S2 C2 8.38(13) . . . . ? C33 C34 S3 C29 -99.6(4) . . . . ? C41 C34 S3 C29 79.7(3) . . . . ? C33 C34 S3 Co2 18.0(4) . . . . ? C41 C34 S3 Co2 -162.6(3) . . . . ? C30 C29 S3 C34 126.2(3) . . . . ? B14 C29 S3 C34 -19.9(4) . . . . ? B13 C29 S3 C34 56.1(3) . . . . ? B16 C29 S3 C34 -165.2(3) . . . . ? B15 C29 S3 C34 -95.9(3) . . . . ? C30 C29 S3 Co2 5.7(3) . . . . ? B14 C29 S3 Co2 -140.4(3) . . . . ? B13 C29 S3 Co2 -64.4(3) . . . . ? B16 C29 S3 Co2 74.4(3) . . . . ? B15 C29 S3 Co2 143.6(3) . . . . ? C31 Co2 S3 C34 -25.57(18) . . . . ? C50 Co2 S3 C34 67.6(2) . . . . ? C49 Co2 S3 C34 111.5(3) . . . . ? C51 Co2 S3 C34 88.54(19) . . . . ? C48 Co2 S3 C34 148.4(2) . . . . ? C47 Co2 S3 C34 127.79(18) . . . . ? S4 Co2 S3 C34 -119.42(15) . . . . ? C31 Co2 S3 C29 88.75(16) . . . . ? C50 Co2 S3 C29 -178.05(18) . . . . ? C49 Co2 S3 C29 -134.2(3) . . . . ? C51 Co2 S3 C29 -157.15(17) . . . . ? C48 Co2 S3 C29 -97.25(19) . . . . ? C47 Co2 S3 C29 -117.89(17) . . . . ? S4 Co2 S3 C29 -5.10(13) . . . . ? C29 C30 S4 Co2 -0.7(3) . . . . ? B17 C30 S4 Co2 -142.0(3) . . . . ? B18 C30 S4 Co2 142.2(3) . . . . ? B13 C30 S4 Co2 68.8(3) . . . . ? B16 C30 S4 Co2 -70.0(3) . . . . ? C31 Co2 S4 C30 -92.45(18) . . . . ? C50 Co2 S4 C30 174.0(2) . . . . ? C49 Co2 S4 C30 163.29(18) . . . . ? C51 Co2 S4 C30 98.7(3) . . . . ? C48 Co2 S4 C30 126.51(17) . . . . ? C47 Co2 S4 C30 95.03(18) . . . . ? S3 Co2 S4 C30 3.42(14) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.415 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.073 #===>END #============================================================ data_COMPLEX-9 _database_code_depnum_ccdc_archive 'CCDC 785080' #TrackingRef 'complex 3-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H31 B10 Co O4 S2' _chemical_formula_sum 'C18 H31 B10 Co O4 S2' _chemical_formula_weight 542.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.735(2) _cell_length_b 8.2877(9) _cell_length_c 19.7558(16) _cell_angle_alpha 90.00 _cell_angle_beta 119.171(7) _cell_angle_gamma 90.00 _cell_volume 2678.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1174 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 17.77 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.346 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.821 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8027 _exptl_absorpt_correction_T_max 0.8401 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14042 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5219 _reflns_number_gt 4149 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXL (Sheldrick, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.5514P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5219 _refine_ls_number_parameters 323 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.2385(2) 0.4762(4) 0.6433(2) 0.0409(8) Uani 1 1 d . . . H3 H 0.1717 0.4740 0.6064 0.049 Uiso 1 1 d R . . B4 B 0.2890(3) 0.6047(5) 0.7286(2) 0.0460(9) Uani 1 1 d . . . H4 H 0.2545 0.6849 0.7466 0.055 Uiso 1 1 d R . . B5 B 0.3850(2) 0.6647(4) 0.7384(2) 0.0387(8) Uani 1 1 d . . . H5 H 0.4114 0.7834 0.7624 0.046 Uiso 1 1 d R . . B6 B 0.3952(2) 0.5760(4) 0.66106(19) 0.0386(8) Uani 1 1 d . . . H6 H 0.4279 0.6375 0.6350 0.046 Uiso 1 1 d R . . B7 B 0.3957(2) 0.3621(5) 0.67038(19) 0.0383(8) Uani 1 1 d . . . H7 H 0.4294 0.2837 0.6508 0.046 Uiso 1 1 d R . . B8 B 0.3003(2) 0.3017(5) 0.6606(2) 0.0434(8) Uani 1 1 d . . . H8 H 0.2728 0.1845 0.6349 0.052 Uiso 1 1 d R . . B9 B 0.2900(2) 0.3886(5) 0.7383(2) 0.0433(8) Uani 1 1 d . . . H9 H 0.2561 0.3277 0.7634 0.052 Uiso 1 1 d R . . B10 B 0.3790(3) 0.5040(5) 0.7956(2) 0.0500(10) Uani 1 1 d . . . H10 H 0.4023 0.5167 0.8583 0.060 Uiso 1 1 d R . . B11 B 0.4482(2) 0.4884(4) 0.75592(19) 0.0376(8) Uani 1 1 d . . . H11 H 0.5152 0.4920 0.7918 0.045 Uiso 1 1 d R . . B12 B 0.3872(2) 0.3191(4) 0.7543(2) 0.0408(8) Uani 1 1 d . . . H12 H 0.4164 0.2121 0.7902 0.049 Uiso 1 1 d R . . C1 C 0.30111(18) 0.6326(4) 0.64832(16) 0.0342(6) Uani 1 1 d . . . C2 C 0.30722(17) 0.4614(3) 0.60881(15) 0.0325(6) Uani 1 1 d . . . C3 C -0.0698(2) 0.7898(5) 0.3066(2) 0.0588(9) Uani 1 1 d . . . H3A H -0.0966 0.8927 0.2923 0.088 Uiso 1 1 calc R . . H3B H -0.0989 0.7197 0.3233 0.088 Uiso 1 1 calc R . . H3C H -0.0686 0.7429 0.2627 0.088 Uiso 1 1 calc R . . C4 C 0.0570(2) 0.6777(4) 0.39526(18) 0.0437(7) Uani 1 1 d . . . C5 C 0.13738(19) 0.7164(4) 0.46001(16) 0.0380(7) Uani 1 1 d . . . C6 C 0.15280(19) 0.7652(3) 0.53021(16) 0.0352(6) Uani 1 1 d . . . C7 C 0.1007(2) 0.8041(4) 0.56441(18) 0.0442(8) Uani 1 1 d . . . C8 C -0.0361(2) 0.7894(4) 0.54346(19) 0.0474(8) Uani 1 1 d . . . H8A H -0.0882 0.7486 0.5051 0.071 Uiso 1 1 calc R . . H8B H -0.0393 0.9044 0.5473 0.071 Uiso 1 1 calc R . . H8C H -0.0212 0.7409 0.5927 0.071 Uiso 1 1 calc R . . C9 C 0.2369(2) 0.9162(4) 0.40481(17) 0.0407(7) Uani 1 1 d . . . C10 C 0.20581(19) 0.7817(4) 0.35465(17) 0.0388(7) Uani 1 1 d . . . C11 C 0.2696(2) 0.6684(4) 0.37804(16) 0.0376(7) Uani 1 1 d . . . C12 C 0.34253(19) 0.7369(4) 0.44222(16) 0.0398(7) Uani 1 1 d . . . C13 C 0.3207(2) 0.8871(4) 0.45686(16) 0.0401(7) Uani 1 1 d . . . C14 C 0.1902(2) 1.0688(4) 0.39957(18) 0.0455(8) Uani 1 1 d . . . H14A H 0.1985 1.1464 0.3680 0.068 Uiso 1 1 calc R . . H14B H 0.2095 1.1123 0.4506 0.068 Uiso 1 1 calc R . . H14C H 0.1330 1.0445 0.3768 0.068 Uiso 1 1 calc R . . C15 C 0.1238(2) 0.7694(4) 0.28384(18) 0.0501(8) Uani 1 1 d . . . H15A H 0.1274 0.8068 0.2396 0.075 Uiso 1 1 calc R . . H15B H 0.0852 0.8344 0.2904 0.075 Uiso 1 1 calc R . . H15C H 0.1060 0.6590 0.2760 0.075 Uiso 1 1 calc R . . C16 C 0.2650(3) 0.5128(4) 0.33940(19) 0.0535(9) Uani 1 1 d . . . H16A H 0.2822 0.5279 0.3013 0.080 Uiso 1 1 calc R . . H16B H 0.2097 0.4739 0.3145 0.080 Uiso 1 1 calc R . . H16C H 0.3001 0.4356 0.3773 0.080 Uiso 1 1 calc R . . C17 C 0.4253(2) 0.6564(5) 0.48028(19) 0.0519(9) Uani 1 1 d . . . H17A H 0.4547 0.6874 0.4539 0.078 Uiso 1 1 calc R . . H17B H 0.4184 0.5414 0.4776 0.078 Uiso 1 1 calc R . . H17C H 0.4555 0.6892 0.5336 0.078 Uiso 1 1 calc R . . C18 C 0.3786(2) 1.0039(4) 0.51763(18) 0.0545(9) Uani 1 1 d . . . H18A H 0.4087 1.0621 0.4977 0.082 Uiso 1 1 calc R . . H18B H 0.4160 0.9452 0.5632 0.082 Uiso 1 1 calc R . . H18C H 0.3480 1.0784 0.5307 0.082 Uiso 1 1 calc R . . Co1 Co 0.24471(3) 0.71340(5) 0.46741(2) 0.03482(12) Uani 1 1 d . . . O1 O 0.03376(15) 0.5463(3) 0.36924(13) 0.0534(6) Uani 1 1 d . . . O2 O 0.01198(15) 0.8108(3) 0.36828(13) 0.0513(6) Uani 1 1 d . . . O3 O 0.12383(14) 0.8772(3) 0.62413(13) 0.0522(6) Uani 1 1 d . . . O4 O 0.02579(15) 0.7503(3) 0.52089(12) 0.0499(6) Uani 1 1 d . . . S1 S 0.25991(5) 0.80274(9) 0.58312(4) 0.03633(18) Uani 1 1 d . . . S2 S 0.26603(5) 0.45406(9) 0.50645(4) 0.03933(19) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.046(2) 0.0355(18) 0.0425(18) 0.0101(15) 0.0228(16) -0.0018(15) B4 0.063(2) 0.046(2) 0.0408(19) 0.0044(16) 0.0347(19) -0.0011(18) B5 0.043(2) 0.0391(19) 0.0351(17) -0.0033(14) 0.0202(16) 0.0014(15) B6 0.0416(19) 0.0402(19) 0.0283(16) -0.0088(13) 0.0126(15) 0.0027(15) B7 0.0420(19) 0.0429(19) 0.0306(16) 0.0011(15) 0.0182(15) 0.0086(16) B8 0.051(2) 0.0373(19) 0.0430(19) 0.0087(16) 0.0235(17) -0.0030(16) B9 0.050(2) 0.042(2) 0.0411(19) 0.0191(16) 0.0246(17) 0.0096(16) B10 0.061(2) 0.055(2) 0.042(2) 0.0097(17) 0.0311(19) 0.011(2) B11 0.0443(19) 0.0382(18) 0.0304(16) 0.0004(13) 0.0183(15) 0.0132(15) B12 0.050(2) 0.039(2) 0.0371(18) 0.0151(14) 0.0237(17) 0.0124(16) C1 0.0419(16) 0.0314(15) 0.0365(15) 0.0017(12) 0.0247(13) 0.0052(13) C2 0.0407(16) 0.0250(13) 0.0265(13) 0.0004(11) 0.0121(12) 0.0066(12) C3 0.073(3) 0.061(2) 0.0450(19) -0.0128(17) 0.0307(19) 0.003(2) C4 0.0520(19) 0.0414(19) 0.0361(16) 0.0030(13) 0.0203(15) -0.0068(15) C5 0.0481(18) 0.0373(16) 0.0283(14) 0.0059(12) 0.0184(13) 0.0040(14) C6 0.0431(17) 0.0309(15) 0.0313(14) -0.0026(11) 0.0179(13) 0.0002(12) C7 0.052(2) 0.0458(19) 0.0333(16) 0.0120(14) 0.0192(15) 0.0083(15) C8 0.056(2) 0.0495(19) 0.0441(17) 0.0067(15) 0.0298(16) 0.0142(17) C9 0.058(2) 0.0351(16) 0.0399(16) 0.0014(13) 0.0319(16) 0.0007(14) C10 0.0470(17) 0.0406(16) 0.0365(15) -0.0029(13) 0.0263(14) -0.0027(14) C11 0.0563(19) 0.0329(15) 0.0290(14) -0.0035(11) 0.0251(14) -0.0001(13) C12 0.0460(18) 0.0481(18) 0.0294(14) 0.0045(13) 0.0216(14) 0.0054(14) C13 0.0536(19) 0.0373(16) 0.0277(14) -0.0034(12) 0.0187(14) -0.0099(14) C14 0.057(2) 0.0374(17) 0.0385(16) 0.0068(13) 0.0203(15) 0.0108(15) C15 0.060(2) 0.054(2) 0.0394(17) 0.0051(15) 0.0269(17) -0.0055(17) C16 0.091(3) 0.0372(18) 0.0435(18) -0.0131(14) 0.0417(19) -0.0003(18) C17 0.058(2) 0.058(2) 0.0428(18) 0.0125(16) 0.0272(17) 0.0170(18) C18 0.070(2) 0.057(2) 0.0369(17) -0.0125(15) 0.0262(17) -0.0282(18) Co1 0.0477(2) 0.0276(2) 0.0369(2) -0.00196(16) 0.02667(19) 0.00083(18) O1 0.0620(15) 0.0508(14) 0.0408(12) -0.0124(11) 0.0199(11) -0.0201(12) O2 0.0593(15) 0.0514(15) 0.0432(13) 0.0011(11) 0.0251(12) 0.0082(12) O3 0.0559(14) 0.0581(15) 0.0461(13) -0.0060(12) 0.0276(12) 0.0037(12) O4 0.0534(15) 0.0589(15) 0.0381(12) -0.0011(10) 0.0228(11) 0.0007(11) S1 0.0492(4) 0.0268(4) 0.0363(4) -0.0021(3) 0.0234(3) 0.0022(3) S2 0.0550(5) 0.0251(4) 0.0323(4) -0.0057(3) 0.0169(3) 0.0037(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B3 C1 1.719(5) . ? B3 C2 1.730(5) . ? B3 B8 1.779(5) . ? B3 B9 1.792(5) . ? B3 B4 1.821(5) . ? B3 H3 1.0994 . ? B4 C1 1.724(4) . ? B4 B10 1.765(6) . ? B4 B5 1.784(5) . ? B4 B9 1.800(5) . ? B4 H4 1.1000 . ? B5 C1 1.727(5) . ? B5 B10 1.785(5) . ? B5 B6 1.787(5) . ? B5 B11 1.805(5) . ? B5 H5 1.0994 . ? B6 C1 1.719(4) . ? B6 C2 1.739(5) . ? B6 B7 1.782(5) . ? B6 B11 1.792(5) . ? B6 H6 1.0995 . ? B7 C2 1.714(4) . ? B7 B8 1.772(5) . ? B7 B12 1.778(5) . ? B7 B11 1.816(5) . ? B7 H7 1.0996 . ? B8 C2 1.716(4) . ? B8 B12 1.777(5) . ? B8 B9 1.788(5) . ? B8 H8 1.1008 . ? B9 B10 1.771(6) . ? B9 B12 1.785(5) . ? B9 H9 1.1004 . ? B10 B12 1.778(5) . ? B10 B11 1.819(5) . ? B10 H10 1.0995 . ? B11 B12 1.801(5) . ? B11 H11 1.1008 . ? B12 H12 1.1002 . ? C1 C2 1.650(4) . ? C1 S1 1.809(3) . ? C2 S2 1.780(3) . ? C3 O2 1.429(5) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 O1 1.192(4) . ? C4 O2 1.332(4) . ? C4 C5 1.459(4) . ? C5 C6 1.334(4) . ? C5 Co1 1.944(3) . ? C6 C7 1.468(4) . ? C6 S1 1.781(3) . ? C7 O3 1.203(4) . ? C7 O4 1.316(4) . ? C8 O4 1.467(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.414(4) . ? C9 C13 1.417(5) . ? C9 C14 1.512(4) . ? C9 Co1 2.049(3) . ? C10 C11 1.409(4) . ? C10 C15 1.495(5) . ? C10 Co1 2.057(3) . ? C11 C12 1.452(4) . ? C11 C16 1.480(4) . ? C11 Co1 2.068(3) . ? C12 C13 1.384(4) . ? C12 C17 1.510(4) . ? C12 Co1 2.129(3) . ? C13 C18 1.512(4) . ? C13 Co1 2.106(3) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? Co1 S2 2.2525(9) . ? Co1 S1 2.2848(8) . ? 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 C1 B3 C2 57.17(17) . . ? C1 B3 B8 103.9(2) . . ? C2 B3 B8 58.53(18) . . ? C1 B3 B9 104.0(3) . . ? C2 B3 B9 105.0(2) . . ? B8 B3 B9 60.1(2) . . ? C1 B3 B4 58.23(19) . . ? C2 B3 B4 104.8(2) . . ? B8 B3 B4 107.6(3) . . ? B9 B3 B4 59.8(2) . . ? C1 B3 H3 125.1 . . ? C2 B3 H3 124.2 . . ? B8 B3 H3 122.6 . . ? B9 B3 H3 123.0 . . ? B4 B3 H3 122.2 . . ? C1 B4 B10 104.3(3) . . ? C1 B4 B5 58.95(19) . . ? B10 B4 B5 60.4(2) . . ? C1 B4 B9 103.4(3) . . ? B10 B4 B9 59.6(2) . . ? B5 B4 B9 107.9(3) . . ? C1 B4 B3 57.93(18) . . ? B10 B4 B3 107.0(3) . . ? B5 B4 B3 107.7(2) . . ? B9 B4 B3 59.3(2) . . ? C1 B4 H4 125.3 . . ? B10 B4 H4 122.7 . . ? B5 B4 H4 121.2 . . ? B9 B4 H4 123.0 . . ? B3 B4 H4 122.1 . . ? C1 B5 B4 58.79(19) . . ? C1 B5 B10 103.3(3) . . ? B4 B5 B10 59.3(2) . . ? C1 B5 B6 58.55(18) . . ? B4 B5 B6 108.3(3) . . ? B10 B5 B6 107.5(3) . . ? C1 B5 B11 104.8(2) . . ? B4 B5 B11 109.2(3) . . ? B10 B5 B11 60.9(2) . . ? B6 B5 B11 59.87(19) . . ? C1 B5 H5 125.1 . . ? B4 B5 H5 120.9 . . ? B10 B5 H5 123.2 . . ? B6 B5 H5 121.6 . . ? B11 B5 H5 121.8 . . ? C1 B6 C2 56.99(17) . . ? C1 B6 B7 103.9(3) . . ? C2 B6 B7 58.24(19) . . ? C1 B6 B5 58.99(18) . . ? C2 B6 B5 105.5(2) . . ? B7 B6 B5 108.5(3) . . ? C1 B6 B11 105.7(2) . . ? C2 B6 B11 106.3(3) . . ? B7 B6 B11 61.1(2) . . ? B5 B6 B11 60.56(18) . . ? C1 B6 H6 124.8 . . ? C2 B6 H6 123.9 . . ? B7 B6 H6 122.2 . . ? B5 B6 H6 121.7 . . ? B11 B6 H6 121.7 . . ? C2 B7 B8 58.93(19) . . ? C2 B7 B12 105.3(2) . . ? B8 B7 B12 60.1(2) . . ? C2 B7 B6 59.63(19) . . ? B8 B7 B6 108.4(3) . . ? B12 B7 B6 107.3(2) . . ? C2 B7 B11 106.4(2) . . ? B8 B7 B11 108.9(2) . . ? B12 B7 B11 60.1(2) . . ? B6 B7 B11 59.74(19) . . ? C2 B7 H7 123.8 . . ? B8 B7 H7 121.1 . . ? B12 B7 H7 122.5 . . ? B6 B7 H7 121.8 . . ? B11 B7 H7 121.6 . . ? C2 B8 B7 58.84(18) . . ? C2 B8 B12 105.2(2) . . ? B7 B8 B12 60.1(2) . . ? C2 B8 B3 59.33(18) . . ? B7 B8 B3 108.6(3) . . ? B12 B8 B3 108.3(3) . . ? C2 B8 B9 105.8(3) . . ? B7 B8 B9 108.5(3) . . ? B12 B8 B9 60.1(2) . . ? B3 B8 B9 60.3(2) . . ? C2 B8 H8 124.0 . . ? B7 B8 H8 121.3 . . ? B12 B8 H8 122.5 . . ? B3 B8 H8 120.9 . . ? B9 B8 H8 121.9 . . ? B10 B9 B12 60.0(2) . . ? B10 B9 B8 107.7(3) . . ? B12 B9 B8 59.6(2) . . ? B10 B9 B3 108.0(3) . . ? B12 B9 B3 107.4(2) . . ? B8 B9 B3 59.6(2) . . ? B10 B9 B4 59.2(2) . . ? B12 B9 B4 107.3(3) . . ? B8 B9 B4 108.0(2) . . ? B3 B9 B4 60.9(2) . . ? B10 B9 H9 122.0 . . ? B12 B9 H9 122.3 . . ? B8 B9 H9 122.0 . . ? B3 B9 H9 121.5 . . ? B4 B9 H9 121.7 . . ? B4 B10 B9 61.2(2) . . ? B4 B10 B12 109.2(3) . . ? B9 B10 B12 60.4(2) . . ? B4 B10 B5 60.3(2) . . ? B9 B10 B5 109.2(3) . . ? B12 B10 B5 107.8(2) . . ? B4 B10 B11 109.4(3) . . ? B9 B10 B11 109.4(3) . . ? B12 B10 B11 60.1(2) . . ? B5 B10 B11 60.1(2) . . ? B4 B10 H10 120.6 . . ? B9 B10 H10 120.4 . . ? B12 B10 H10 121.6 . . ? B5 B10 H10 121.9 . . ? B11 B10 H10 121.2 . . ? B6 B11 B12 105.9(3) . . ? B6 B11 B5 59.58(18) . . ? B12 B11 B5 106.0(2) . . ? B6 B11 B7 59.18(19) . . ? B12 B11 B7 58.9(2) . . ? B5 B11 B7 106.3(2) . . ? B6 B11 B10 105.8(2) . . ? B12 B11 B10 58.8(2) . . ? B5 B11 B10 59.04(19) . . ? B7 B11 B10 105.4(3) . . ? B6 B11 H11 122.7 . . ? B12 B11 H11 123.2 . . ? B5 B11 H11 122.5 . . ? B7 B11 H11 123.1 . . ? B10 B11 H11 123.3 . . ? B8 B12 B7 59.8(2) . . ? B8 B12 B10 107.9(3) . . ? B7 B12 B10 108.8(2) . . ? B8 B12 B9 60.3(2) . . ? B7 B12 B9 108.5(2) . . ? B10 B12 B9 59.6(2) . . ? B8 B12 B11 109.4(2) . . ? B7 B12 B11 61.00(19) . . ? B10 B12 B11 61.1(2) . . ? B9 B12 B11 109.6(2) . . ? B8 B12 H12 121.4 . . ? B7 B12 H12 121.4 . . ? B10 B12 H12 121.7 . . ? B9 B12 H12 121.2 . . ? B11 B12 H12 120.3 . . ? C2 C1 B3 61.77(19) . . ? C2 C1 B6 62.12(18) . . ? B3 C1 B6 115.1(2) . . ? C2 C1 B4 113.0(2) . . ? B3 C1 B4 63.8(2) . . ? B6 C1 B4 114.5(2) . . ? C2 C1 B5 112.4(2) . . ? B3 C1 B5 115.4(2) . . ? B6 C1 B5 62.47(18) . . ? B4 C1 B5 62.3(2) . . ? C2 C1 S1 115.93(18) . . ? B3 C1 S1 120.3(2) . . ? B6 C1 S1 111.6(2) . . ? B4 C1 S1 123.9(2) . . ? B5 C1 S1 118.2(2) . . ? C1 C2 B7 110.1(2) . . ? C1 C2 B8 109.8(2) . . ? B7 C2 B8 62.2(2) . . ? C1 C2 B3 61.06(18) . . ? B7 C2 B3 113.7(2) . . ? B8 C2 B3 62.1(2) . . ? C1 C2 B6 60.89(18) . . ? B7 C2 B6 62.1(2) . . ? B8 C2 B6 113.1(2) . . ? B3 C2 B6 113.5(2) . . ? C1 C2 S2 118.37(18) . . ? B7 C2 S2 121.58(19) . . ? B8 C2 S2 122.3(2) . . ? B3 C2 S2 117.2(2) . . ? B6 C2 S2 117.0(2) . . ? O2 C3 H3A 109.5 . . ? O2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? O2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O1 C4 O2 123.8(3) . . ? O1 C4 C5 125.7(3) . . ? O2 C4 C5 110.5(3) . . ? C6 C5 C4 125.9(3) . . ? C6 C5 Co1 103.5(2) . . ? C4 C5 Co1 130.6(2) . . ? C5 C6 C7 133.6(3) . . ? C5 C6 S1 105.9(2) . . ? C7 C6 S1 120.2(2) . . ? O3 C7 O4 124.8(3) . . ? O3 C7 C6 124.0(3) . . ? O4 C7 C6 111.2(3) . . ? O4 C8 H8A 109.5 . . ? O4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C13 107.9(3) . . ? C10 C9 C14 125.7(3) . . ? C13 C9 C14 126.2(3) . . ? C10 C9 Co1 70.15(17) . . ? C13 C9 Co1 72.23(18) . . ? C14 C9 Co1 126.6(2) . . ? C11 C10 C9 107.5(3) . . ? C11 C10 C15 125.6(3) . . ? C9 C10 C15 126.4(3) . . ? C11 C10 Co1 70.44(17) . . ? C9 C10 Co1 69.55(17) . . ? C15 C10 Co1 130.9(2) . . ? C10 C11 C12 108.2(3) . . ? C10 C11 C16 125.8(3) . . ? C12 C11 C16 125.8(3) . . ? C10 C11 Co1 69.62(16) . . ? C12 C11 Co1 72.05(16) . . ? C16 C11 Co1 128.1(2) . . ? C13 C12 C11 106.6(3) . . ? C13 C12 C17 129.0(3) . . ? C11 C12 C17 124.3(3) . . ? C13 C12 Co1 70.01(17) . . ? C11 C12 Co1 67.50(17) . . ? C17 C12 Co1 129.5(2) . . ? C12 C13 C9 109.7(3) . . ? C12 C13 C18 124.8(3) . . ? C9 C13 C18 125.5(3) . . ? C12 C13 Co1 71.85(18) . . ? C9 C13 Co1 67.92(17) . . ? C18 C13 Co1 128.1(2) . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C5 Co1 C9 100.21(12) . . ? C5 Co1 C10 96.17(12) . . ? C9 Co1 C10 40.30(12) . . ? C5 Co1 C11 126.41(12) . . ? C9 Co1 C11 67.16(12) . . ? C10 Co1 C11 39.93(12) . . ? C5 Co1 C13 135.11(13) . . ? C9 Co1 C13 39.84(13) . . ? C10 Co1 C13 66.70(12) . . ? C11 Co1 C13 66.04(12) . . ? C5 Co1 C12 163.31(11) . . ? C9 Co1 C12 66.43(12) . . ? C10 Co1 C12 67.21(12) . . ? C11 Co1 C12 40.45(12) . . ? C13 Co1 C12 38.14(12) . . ? C5 Co1 S2 92.43(9) . . ? C9 Co1 S2 159.68(9) . . ? C10 Co1 S2 122.91(9) . . ? C11 Co1 S2 92.53(8) . . ? C13 Co1 S2 132.12(10) . . ? C12 Co1 S2 97.94(9) . . ? C5 Co1 S1 72.00(9) . . ? C9 Co1 S1 106.00(9) . . ? C10 Co1 S1 143.13(9) . . ? C11 Co1 S1 160.50(9) . . ? C13 Co1 S1 96.71(8) . . ? C12 Co1 S1 120.16(9) . . ? S2 Co1 S1 92.97(3) . . ? C4 O2 C3 116.6(3) . . ? C7 O4 C8 118.4(3) . . ? C6 S1 C1 104.44(14) . . ? C6 S1 Co1 78.51(9) . . ? C1 S1 Co1 105.16(9) . . ? C2 S2 Co1 105.23(9) . . ? 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 C2 B3 B4 C1 34.6(2) . . . . ? B8 B3 B4 C1 95.7(3) . . . . ? B9 B3 B4 C1 133.6(3) . . . . ? C1 B3 B4 B10 -96.5(3) . . . . ? C2 B3 B4 B10 -61.9(3) . . . . ? B8 B3 B4 B10 -0.8(3) . . . . ? B9 B3 B4 B10 37.1(2) . . . . ? C1 B3 B4 B5 -32.9(2) . . . . ? C2 B3 B4 B5 1.7(3) . . . . ? B8 B3 B4 B5 62.8(3) . . . . ? B9 B3 B4 B5 100.7(3) . . . . ? C1 B3 B4 B9 -133.6(3) . . . . ? C2 B3 B4 B9 -99.0(3) . . . . ? B8 B3 B4 B9 -37.9(2) . . . . ? B10 B4 B5 C1 132.4(3) . . . . ? B9 B4 B5 C1 95.1(3) . . . . ? B3 B4 B5 C1 32.5(2) . . . . ? C1 B4 B5 B10 -132.4(3) . . . . ? B9 B4 B5 B10 -37.3(2) . . . . ? B3 B4 B5 B10 -99.9(3) . . . . ? C1 B4 B5 B6 -32.5(2) . . . . ? B10 B4 B5 B6 99.9(3) . . . . ? B9 B4 B5 B6 62.6(3) . . . . ? B3 B4 B5 B6 0.0(3) . . . . ? C1 B4 B5 B11 -96.1(2) . . . . ? B10 B4 B5 B11 36.3(2) . . . . ? B9 B4 B5 B11 -1.0(3) . . . . ? B3 B4 B5 B11 -63.6(3) . . . . ? B4 B5 B6 C1 32.6(2) . . . . ? B10 B5 B6 C1 95.2(3) . . . . ? B11 B5 B6 C1 134.6(3) . . . . ? C1 B5 B6 C2 -34.3(2) . . . . ? B4 B5 B6 C2 -1.7(3) . . . . ? B10 B5 B6 C2 60.9(3) . . . . ? B11 B5 B6 C2 100.3(3) . . . . ? C1 B5 B6 B7 -95.4(3) . . . . ? B4 B5 B6 B7 -62.8(3) . . . . ? B10 B5 B6 B7 -0.2(3) . . . . ? B11 B5 B6 B7 39.2(2) . . . . ? C1 B5 B6 B11 -134.6(3) . . . . ? B4 B5 B6 B11 -102.0(3) . . . . ? B10 B5 B6 B11 -39.4(3) . . . . ? C1 B6 B7 C2 35.61(19) . . . . ? B5 B6 B7 C2 97.1(3) . . . . ? B11 B6 B7 C2 136.1(2) . . . . ? C1 B6 B7 B8 1.2(3) . . . . ? C2 B6 B7 B8 -34.4(2) . . . . ? B5 B6 B7 B8 62.7(3) . . . . ? B11 B6 B7 B8 101.7(3) . . . . ? C1 B6 B7 B12 -62.3(3) . . . . ? C2 B6 B7 B12 -97.9(3) . . . . ? B5 B6 B7 B12 -0.7(3) . . . . ? B11 B6 B7 B12 38.2(2) . . . . ? C1 B6 B7 B11 -100.5(2) . . . . ? C2 B6 B7 B11 -136.1(2) . . . . ? B5 B6 B7 B11 -39.0(2) . . . . ? B12 B7 B8 C2 134.5(3) . . . . ? B6 B7 B8 C2 34.7(2) . . . . ? B11 B7 B8 C2 98.1(3) . . . . ? C2 B7 B8 B12 -134.5(3) . . . . ? B6 B7 B8 B12 -99.8(3) . . . . ? B11 B7 B8 B12 -36.4(2) . . . . ? C2 B7 B8 B3 -33.6(2) . . . . ? B12 B7 B8 B3 100.9(3) . . . . ? B6 B7 B8 B3 1.1(3) . . . . ? B11 B7 B8 B3 64.5(3) . . . . ? C2 B7 B8 B9 -97.6(3) . . . . ? B12 B7 B8 B9 36.9(2) . . . . ? B6 B7 B8 B9 -62.9(3) . . . . ? B11 B7 B8 B9 0.5(3) . . . . ? C1 B3 B8 C2 -36.3(2) . . . . ? B9 B3 B8 C2 -134.7(3) . . . . ? B4 B3 B8 C2 -96.9(2) . . . . ? C1 B3 B8 B7 -2.9(3) . . . . ? C2 B3 B8 B7 33.4(2) . . . . ? B9 B3 B8 B7 -101.2(3) . . . . ? B4 B3 B8 B7 -63.5(3) . . . . ? C1 B3 B8 B12 60.9(3) . . . . ? C2 B3 B8 B12 97.2(3) . . . . ? B9 B3 B8 B12 -37.5(2) . . . . ? B4 B3 B8 B12 0.3(3) . . . . ? C1 B3 B8 B9 98.3(3) . . . . ? C2 B3 B8 B9 134.7(3) . . . . ? B4 B3 B8 B9 37.7(2) . . . . ? C2 B8 B9 B10 -61.4(3) . . . . ? B7 B8 B9 B10 0.4(3) . . . . ? B12 B8 B9 B10 37.3(2) . . . . ? B3 B8 B9 B10 -100.9(3) . . . . ? C2 B8 B9 B12 -98.7(3) . . . . ? B7 B8 B9 B12 -36.9(2) . . . . ? B3 B8 B9 B12 -138.2(3) . . . . ? C2 B8 B9 B3 39.5(2) . . . . ? B7 B8 B9 B3 101.3(3) . . . . ? B12 B8 B9 B3 138.2(3) . . . . ? C2 B8 B9 B4 1.1(3) . . . . ? B7 B8 B9 B4 63.0(3) . . . . ? B12 B8 B9 B4 99.9(3) . . . . ? B3 B8 B9 B4 -38.3(3) . . . . ? C1 B3 B9 B10 2.2(3) . . . . ? C2 B3 B9 B10 61.4(3) . . . . ? B8 B3 B9 B10 100.4(3) . . . . ? B4 B3 B9 B10 -37.2(3) . . . . ? C1 B3 B9 B12 -61.1(3) . . . . ? C2 B3 B9 B12 -1.9(3) . . . . ? B8 B3 B9 B12 37.1(2) . . . . ? B4 B3 B9 B12 -100.5(3) . . . . ? C1 B3 B9 B8 -98.1(3) . . . . ? C2 B3 B9 B8 -38.9(2) . . . . ? B4 B3 B9 B8 -137.5(3) . . . . ? C1 B3 B9 B4 39.4(2) . . . . ? C2 B3 B9 B4 98.6(3) . . . . ? B8 B3 B9 B4 137.5(3) . . . . ? C1 B4 B9 B10 98.9(3) . . . . ? B5 B4 B9 B10 37.6(2) . . . . ? B3 B4 B9 B10 138.0(3) . . . . ? C1 B4 B9 B12 61.6(3) . . . . ? B10 B4 B9 B12 -37.4(2) . . . . ? B5 B4 B9 B12 0.3(3) . . . . ? B3 B4 B9 B12 100.7(3) . . . . ? C1 B4 B9 B8 -1.4(3) . . . . ? B10 B4 B9 B8 -100.3(3) . . . . ? B5 B4 B9 B8 -62.7(3) . . . . ? B3 B4 B9 B8 37.8(2) . . . . ? C1 B4 B9 B3 -39.1(2) . . . . ? B10 B4 B9 B3 -138.0(3) . . . . ? B5 B4 B9 B3 -100.4(3) . . . . ? C1 B4 B10 B9 -97.3(3) . . . . ? B5 B4 B10 B9 -138.1(3) . . . . ? B3 B4 B10 B9 -37.0(2) . . . . ? C1 B4 B10 B12 -59.3(3) . . . . ? B5 B4 B10 B12 -100.1(3) . . . . ? B9 B4 B10 B12 38.0(2) . . . . ? B3 B4 B10 B12 1.1(3) . . . . ? C1 B4 B10 B5 40.8(2) . . . . ? B9 B4 B10 B5 138.1(3) . . . . ? B3 B4 B10 B5 101.1(3) . . . . ? C1 B4 B10 B11 4.8(4) . . . . ? B5 B4 B10 B11 -36.0(2) . . . . ? B9 B4 B10 B11 102.1(3) . . . . ? B3 B4 B10 B11 65.1(3) . . . . ? B12 B9 B10 B4 138.0(3) . . . . ? B8 B9 B10 B4 100.8(3) . . . . ? B3 B9 B10 B4 37.9(2) . . . . ? B8 B9 B10 B12 -37.1(2) . . . . ? B3 B9 B10 B12 -100.1(3) . . . . ? B4 B9 B10 B12 -138.0(3) . . . . ? B12 B9 B10 B5 100.1(3) . . . . ? B8 B9 B10 B5 62.9(3) . . . . ? B3 B9 B10 B5 0.0(4) . . . . ? B4 B9 B10 B5 -37.9(2) . . . . ? B12 B9 B10 B11 36.0(2) . . . . ? B8 B9 B10 B11 -1.1(3) . . . . ? B3 B9 B10 B11 -64.1(3) . . . . ? B4 B9 B10 B11 -102.0(3) . . . . ? C1 B5 B10 B4 -40.5(2) . . . . ? B6 B5 B10 B4 -101.3(3) . . . . ? B11 B5 B10 B4 -140.2(3) . . . . ? C1 B5 B10 B9 -2.2(3) . . . . ? B4 B5 B10 B9 38.3(3) . . . . ? B6 B5 B10 B9 -63.0(3) . . . . ? B11 B5 B10 B9 -101.9(3) . . . . ? C1 B5 B10 B12 61.8(3) . . . . ? B4 B5 B10 B12 102.3(3) . . . . ? B6 B5 B10 B12 1.0(3) . . . . ? B11 B5 B10 B12 -37.9(2) . . . . ? C1 B5 B10 B11 99.7(2) . . . . ? B4 B5 B10 B11 140.2(3) . . . . ? B6 B5 B10 B11 38.9(2) . . . . ? C1 B6 B11 B12 60.1(3) . . . . ? C2 B6 B11 B12 0.6(3) . . . . ? B7 B6 B11 B12 -37.3(2) . . . . ? B5 B6 B11 B12 99.5(3) . . . . ? C1 B6 B11 B5 -39.4(2) . . . . ? C2 B6 B11 B5 -98.9(3) . . . . ? B7 B6 B11 B5 -136.8(3) . . . . ? C1 B6 B11 B7 97.4(3) . . . . ? C2 B6 B11 B7 37.9(2) . . . . ? B5 B6 B11 B7 136.8(3) . . . . ? C1 B6 B11 B10 -1.3(3) . . . . ? C2 B6 B11 B10 -60.8(3) . . . . ? B7 B6 B11 B10 -98.7(3) . . . . ? B5 B6 B11 B10 38.1(2) . . . . ? C1 B5 B11 B6 39.0(2) . . . . ? B4 B5 B11 B6 100.6(3) . . . . ? B10 B5 B11 B6 136.2(3) . . . . ? C1 B5 B11 B12 -60.3(3) . . . . ? B4 B5 B11 B12 1.3(3) . . . . ? B10 B5 B11 B12 36.9(2) . . . . ? B6 B5 B11 B12 -99.3(3) . . . . ? C1 B5 B11 B7 1.2(3) . . . . ? B4 B5 B11 B7 62.8(3) . . . . ? B10 B5 B11 B7 98.4(3) . . . . ? B6 B5 B11 B7 -37.8(2) . . . . ? C1 B5 B11 B10 -97.2(3) . . . . ? B4 B5 B11 B10 -35.6(2) . . . . ? B6 B5 B11 B10 -136.2(3) . . . . ? C2 B7 B11 B6 -38.6(2) . . . . ? B8 B7 B11 B6 -100.7(3) . . . . ? B12 B7 B11 B6 -137.1(3) . . . . ? C2 B7 B11 B12 98.5(3) . . . . ? B8 B7 B11 B12 36.4(2) . . . . ? B6 B7 B11 B12 137.1(3) . . . . ? C2 B7 B11 B5 -0.7(3) . . . . ? B8 B7 B11 B5 -62.8(3) . . . . ? B12 B7 B11 B5 -99.1(3) . . . . ? B6 B7 B11 B5 37.9(2) . . . . ? C2 B7 B11 B10 61.0(3) . . . . ? B8 B7 B11 B10 -1.2(3) . . . . ? B12 B7 B11 B10 -37.5(2) . . . . ? B6 B7 B11 B10 99.5(3) . . . . ? B4 B10 B11 B6 -2.2(4) . . . . ? B9 B10 B11 B6 63.1(3) . . . . ? B12 B10 B11 B6 99.2(3) . . . . ? B5 B10 B11 B6 -38.4(2) . . . . ? B4 B10 B11 B12 -101.5(3) . . . . ? B9 B10 B11 B12 -36.1(2) . . . . ? B5 B10 B11 B12 -137.6(3) . . . . ? B4 B10 B11 B5 36.1(3) . . . . ? B9 B10 B11 B5 101.4(3) . . . . ? B12 B10 B11 B5 137.6(3) . . . . ? B4 B10 B11 B7 -63.9(3) . . . . ? B9 B10 B11 B7 1.4(3) . . . . ? B12 B10 B11 B7 37.5(2) . . . . ? B5 B10 B11 B7 -100.0(3) . . . . ? C2 B8 B12 B7 -39.2(2) . . . . ? B3 B8 B12 B7 -101.4(3) . . . . ? B9 B8 B12 B7 -139.0(3) . . . . ? C2 B8 B12 B10 62.6(3) . . . . ? B7 B8 B12 B10 101.8(3) . . . . ? B3 B8 B12 B10 0.4(3) . . . . ? B9 B8 B12 B10 -37.2(2) . . . . ? C2 B8 B12 B9 99.7(3) . . . . ? B7 B8 B12 B9 139.0(3) . . . . ? B3 B8 B12 B9 37.6(2) . . . . ? C2 B8 B12 B11 -2.3(3) . . . . ? B7 B8 B12 B11 36.9(2) . . . . ? B3 B8 B12 B11 -64.5(3) . . . . ? B9 B8 B12 B11 -102.1(3) . . . . ? C2 B7 B12 B8 39.3(2) . . . . ? B6 B7 B12 B8 101.6(3) . . . . ? B11 B7 B12 B8 139.7(3) . . . . ? C2 B7 B12 B10 -61.0(3) . . . . ? B8 B7 B12 B10 -100.2(3) . . . . ? B6 B7 B12 B10 1.4(3) . . . . ? B11 B7 B12 B10 39.4(3) . . . . ? C2 B7 B12 B9 2.3(3) . . . . ? B8 B7 B12 B9 -37.0(3) . . . . ? B6 B7 B12 B9 64.7(3) . . . . ? B11 B7 B12 B9 102.7(3) . . . . ? C2 B7 B12 B11 -100.4(3) . . . . ? B8 B7 B12 B11 -139.7(3) . . . . ? B6 B7 B12 B11 -38.0(2) . . . . ? B4 B10 B12 B8 -0.9(3) . . . . ? B9 B10 B12 B8 37.5(2) . . . . ? B5 B10 B12 B8 -64.9(3) . . . . ? B11 B10 B12 B8 -102.8(3) . . . . ? B4 B10 B12 B7 62.5(3) . . . . ? B9 B10 B12 B7 100.9(3) . . . . ? B5 B10 B12 B7 -1.5(4) . . . . ? B11 B10 B12 B7 -39.4(2) . . . . ? B4 B10 B12 B9 -38.4(2) . . . . ? B5 B10 B12 B9 -102.4(3) . . . . ? B11 B10 B12 B9 -140.2(2) . . . . ? B4 B10 B12 B11 101.8(3) . . . . ? B9 B10 B12 B11 140.2(2) . . . . ? B5 B10 B12 B11 37.9(2) . . . . ? B10 B9 B12 B8 -138.2(3) . . . . ? B3 B9 B12 B8 -37.0(2) . . . . ? B4 B9 B12 B8 -101.2(3) . . . . ? B10 B9 B12 B7 -101.4(3) . . . . ? B8 B9 B12 B7 36.8(2) . . . . ? B3 B9 B12 B7 -0.3(4) . . . . ? B4 B9 B12 B7 -64.4(3) . . . . ? B8 B9 B12 B10 138.2(3) . . . . ? B3 B9 B12 B10 101.2(3) . . . . ? B4 B9 B12 B10 37.0(2) . . . . ? B10 B9 B12 B11 -36.5(2) . . . . ? B8 B9 B12 B11 101.7(3) . . . . ? B3 B9 B12 B11 64.7(3) . . . . ? B4 B9 B12 B11 0.5(3) . . . . ? B6 B11 B12 B8 1.1(3) . . . . ? B5 B11 B12 B8 63.3(3) . . . . ? B7 B11 B12 B8 -36.4(2) . . . . ? B10 B11 B12 B8 100.3(3) . . . . ? B6 B11 B12 B7 37.5(2) . . . . ? B5 B11 B12 B7 99.7(2) . . . . ? B10 B11 B12 B7 136.6(3) . . . . ? B6 B11 B12 B10 -99.2(3) . . . . ? B5 B11 B12 B10 -37.0(2) . . . . ? B7 B11 B12 B10 -136.6(3) . . . . ? B6 B11 B12 B9 -63.3(3) . . . . ? B5 B11 B12 B9 -1.1(3) . . . . ? B7 B11 B12 B9 -100.8(3) . . . . ? B10 B11 B12 B9 35.9(2) . . . . ? B8 B3 C1 C2 36.9(2) . . . . ? B9 B3 C1 C2 99.1(3) . . . . ? B4 B3 C1 C2 139.3(2) . . . . ? C2 B3 C1 B6 -33.0(2) . . . . ? B8 B3 C1 B6 3.9(3) . . . . ? B9 B3 C1 B6 66.0(3) . . . . ? B4 B3 C1 B6 106.2(3) . . . . ? C2 B3 C1 B4 -139.3(2) . . . . ? B8 B3 C1 B4 -102.3(3) . . . . ? B9 B3 C1 B4 -40.2(2) . . . . ? C2 B3 C1 B5 -103.0(3) . . . . ? B8 B3 C1 B5 -66.1(3) . . . . ? B9 B3 C1 B5 -3.9(3) . . . . ? B4 B3 C1 B5 36.3(3) . . . . ? C2 B3 C1 S1 105.1(2) . . . . ? B8 B3 C1 S1 142.1(2) . . . . ? B9 B3 C1 S1 -155.8(2) . . . . ? B4 B3 C1 S1 -115.6(3) . . . . ? B7 B6 C1 C2 -36.18(19) . . . . ? B5 B6 C1 C2 -139.7(2) . . . . ? B11 B6 C1 C2 -99.6(2) . . . . ? C2 B6 C1 B3 32.9(2) . . . . ? B7 B6 C1 B3 -3.3(3) . . . . ? B5 B6 C1 B3 -106.8(3) . . . . ? B11 B6 C1 B3 -66.7(3) . . . . ? C2 B6 C1 B4 104.2(3) . . . . ? B7 B6 C1 B4 68.0(3) . . . . ? B5 B6 C1 B4 -35.5(3) . . . . ? B11 B6 C1 B4 4.6(3) . . . . ? C2 B6 C1 B5 139.7(2) . . . . ? B7 B6 C1 B5 103.5(3) . . . . ? B11 B6 C1 B5 40.1(2) . . . . ? C2 B6 C1 S1 -108.8(2) . . . . ? B7 B6 C1 S1 -145.0(2) . . . . ? B5 B6 C1 S1 111.5(2) . . . . ? B11 B6 C1 S1 151.6(2) . . . . ? B10 B4 C1 C2 62.7(3) . . . . ? B5 B4 C1 C2 104.2(3) . . . . ? B9 B4 C1 C2 1.1(3) . . . . ? B3 B4 C1 C2 -38.7(2) . . . . ? B10 B4 C1 B3 101.3(3) . . . . ? B5 B4 C1 B3 142.9(3) . . . . ? B9 B4 C1 B3 39.8(2) . . . . ? B10 B4 C1 B6 -5.9(4) . . . . ? B5 B4 C1 B6 35.6(3) . . . . ? B9 B4 C1 B6 -67.4(3) . . . . ? B3 B4 C1 B6 -107.3(3) . . . . ? B10 B4 C1 B5 -41.5(3) . . . . ? B9 B4 C1 B5 -103.0(3) . . . . ? B3 B4 C1 B5 -142.9(3) . . . . ? B10 B4 C1 S1 -148.3(2) . . . . ? B5 B4 C1 S1 -106.8(3) . . . . ? B9 B4 C1 S1 150.1(2) . . . . ? B3 B4 C1 S1 110.3(3) . . . . ? B4 B5 C1 C2 -105.1(3) . . . . ? B10 B5 C1 C2 -64.4(3) . . . . ? B6 B5 C1 C2 38.2(2) . . . . ? B11 B5 C1 C2 -1.4(3) . . . . ? B4 B5 C1 B3 -36.9(3) . . . . ? B10 B5 C1 B3 3.9(3) . . . . ? B6 B5 C1 B3 106.5(3) . . . . ? B11 B5 C1 B3 66.9(3) . . . . ? B4 B5 C1 B6 -143.3(3) . . . . ? B10 B5 C1 B6 -102.6(3) . . . . ? B11 B5 C1 B6 -39.6(2) . . . . ? B10 B5 C1 B4 40.7(2) . . . . ? B6 B5 C1 B4 143.3(3) . . . . ? B11 B5 C1 B4 103.7(3) . . . . ? B4 B5 C1 S1 115.7(2) . . . . ? B10 B5 C1 S1 156.4(2) . . . . ? B6 B5 C1 S1 -101.0(2) . . . . ? B11 B5 C1 S1 -140.6(2) . . . . ? B3 C1 C2 B7 -106.7(3) . . . . ? B6 C1 C2 B7 39.4(2) . . . . ? B4 C1 C2 B7 -67.2(3) . . . . ? B5 C1 C2 B7 1.0(3) . . . . ? S1 C1 C2 B7 141.2(2) . . . . ? B3 C1 C2 B8 -40.0(2) . . . . ? B6 C1 C2 B8 106.1(3) . . . . ? B4 C1 C2 B8 -0.5(3) . . . . ? B5 C1 C2 B8 67.7(3) . . . . ? S1 C1 C2 B8 -152.1(2) . . . . ? B6 C1 C2 B3 146.1(2) . . . . ? B4 C1 C2 B3 39.5(2) . . . . ? B5 C1 C2 B3 107.7(3) . . . . ? S1 C1 C2 B3 -112.1(2) . . . . ? B3 C1 C2 B6 -146.1(2) . . . . ? B4 C1 C2 B6 -106.5(3) . . . . ? B5 C1 C2 B6 -38.4(2) . . . . ? S1 C1 C2 B6 101.9(2) . . . . ? B3 C1 C2 S2 107.1(2) . . . . ? B6 C1 C2 S2 -106.8(2) . . . . ? B4 C1 C2 S2 146.7(2) . . . . ? B5 C1 C2 S2 -145.2(2) . . . . ? S1 C1 C2 S2 -5.0(3) . . . . ? B8 B7 C2 C1 102.4(3) . . . . ? B12 B7 C2 C1 62.6(3) . . . . ? B6 B7 C2 C1 -38.8(2) . . . . ? B11 B7 C2 C1 -0.2(3) . . . . ? B12 B7 C2 B8 -39.8(2) . . . . ? B6 B7 C2 B8 -141.2(2) . . . . ? B11 B7 C2 B8 -102.6(3) . . . . ? B8 B7 C2 B3 36.1(3) . . . . ? B12 B7 C2 B3 -3.7(3) . . . . ? B6 B7 C2 B3 -105.1(3) . . . . ? B11 B7 C2 B3 -66.5(3) . . . . ? B8 B7 C2 B6 141.2(2) . . . . ? B12 B7 C2 B6 101.4(3) . . . . ? B11 B7 C2 B6 38.6(2) . . . . ? B8 B7 C2 S2 -112.7(3) . . . . ? B12 B7 C2 S2 -152.5(2) . . . . ? B6 B7 C2 S2 106.1(2) . . . . ? B11 B7 C2 S2 144.7(2) . . . . ? B7 B8 C2 C1 -102.9(2) . . . . ? B12 B8 C2 C1 -63.0(3) . . . . ? B3 B8 C2 C1 39.5(2) . . . . ? B9 B8 C2 C1 -0.4(3) . . . . ? B12 B8 C2 B7 39.8(2) . . . . ? B3 B8 C2 B7 142.4(3) . . . . ? B9 B8 C2 B7 102.4(3) . . . . ? B7 B8 C2 B3 -142.4(3) . . . . ? B12 B8 C2 B3 -102.5(3) . . . . ? B9 B8 C2 B3 -40.0(2) . . . . ? B7 B8 C2 B6 -37.0(2) . . . . ? B12 B8 C2 B6 2.8(3) . . . . ? B3 B8 C2 B6 105.4(3) . . . . ? B9 B8 C2 B6 65.4(3) . . . . ? B7 B8 C2 S2 111.5(2) . . . . ? B12 B8 C2 S2 151.4(2) . . . . ? B3 B8 C2 S2 -106.1(3) . . . . ? B9 B8 C2 S2 -146.0(2) . . . . ? B8 B3 C2 C1 -136.8(2) . . . . ? B9 B3 C2 C1 -97.1(3) . . . . ? B4 B3 C2 C1 -35.0(2) . . . . ? C1 B3 C2 B7 100.7(3) . . . . ? B8 B3 C2 B7 -36.1(3) . . . . ? B9 B3 C2 B7 3.6(3) . . . . ? B4 B3 C2 B7 65.7(3) . . . . ? C1 B3 C2 B8 136.8(2) . . . . ? B9 B3 C2 B8 39.7(2) . . . . ? B4 B3 C2 B8 101.8(3) . . . . ? C1 B3 C2 B6 32.1(2) . . . . ? B8 B3 C2 B6 -104.7(3) . . . . ? B9 B3 C2 B6 -65.0(3) . . . . ? B4 B3 C2 B6 -2.9(3) . . . . ? C1 B3 C2 S2 -109.1(2) . . . . ? B8 B3 C2 S2 114.1(2) . . . . ? B9 B3 C2 S2 153.8(2) . . . . ? B4 B3 C2 S2 -144.1(2) . . . . ? B7 B6 C2 C1 137.6(2) . . . . ? B5 B6 C2 C1 35.1(2) . . . . ? B11 B6 C2 C1 98.4(2) . . . . ? C1 B6 C2 B7 -137.6(2) . . . . ? B5 B6 C2 B7 -102.5(3) . . . . ? B11 B6 C2 B7 -39.3(2) . . . . ? C1 B6 C2 B8 -100.6(3) . . . . ? B7 B6 C2 B8 37.0(2) . . . . ? B5 B6 C2 B8 -65.5(3) . . . . ? B11 B6 C2 B8 -2.2(3) . . . . ? C1 B6 C2 B3 -32.2(2) . . . . ? B7 B6 C2 B3 105.4(2) . . . . ? B5 B6 C2 B3 2.9(3) . . . . ? B11 B6 C2 B3 66.2(3) . . . . ? C1 B6 C2 S2 109.1(2) . . . . ? B7 B6 C2 S2 -113.3(2) . . . . ? B5 B6 C2 S2 144.2(2) . . . . ? B11 B6 C2 S2 -152.56(19) . . . . ? O1 C4 C5 C6 -110.6(4) . . . . ? O2 C4 C5 C6 69.4(4) . . . . ? O1 C4 C5 Co1 70.0(4) . . . . ? O2 C4 C5 Co1 -110.0(3) . . . . ? C4 C5 C6 C7 -4.0(6) . . . . ? Co1 C5 C6 C7 175.5(3) . . . . ? C4 C5 C6 S1 -177.4(3) . . . . ? Co1 C5 C6 S1 2.1(2) . . . . ? C5 C6 C7 O3 -164.3(3) . . . . ? S1 C6 C7 O3 8.3(4) . . . . ? C5 C6 C7 O4 15.0(5) . . . . ? S1 C6 C7 O4 -172.4(2) . . . . ? C13 C9 C10 C11 2.3(3) . . . . ? C14 C9 C10 C11 178.1(3) . . . . ? Co1 C9 C10 C11 -60.5(2) . . . . ? C13 C9 C10 C15 -170.8(3) . . . . ? C14 C9 C10 C15 5.0(5) . . . . ? Co1 C9 C10 C15 126.4(3) . . . . ? C13 C9 C10 Co1 62.8(2) . . . . ? C14 C9 C10 Co1 -121.4(3) . . . . ? C9 C10 C11 C12 -2.1(3) . . . . ? C15 C10 C11 C12 171.0(3) . . . . ? Co1 C10 C11 C12 -62.1(2) . . . . ? C9 C10 C11 C16 -177.1(3) . . . . ? C15 C10 C11 C16 -4.0(5) . . . . ? Co1 C10 C11 C16 122.9(3) . . . . ? C9 C10 C11 Co1 59.9(2) . . . . ? C15 C10 C11 Co1 -126.9(3) . . . . ? C10 C11 C12 C13 1.2(3) . . . . ? C16 C11 C12 C13 176.2(3) . . . . ? Co1 C11 C12 C13 -59.3(2) . . . . ? C10 C11 C12 C17 -176.1(3) . . . . ? C16 C11 C12 C17 -1.1(5) . . . . ? Co1 C11 C12 C17 123.4(3) . . . . ? C10 C11 C12 Co1 60.5(2) . . . . ? C16 C11 C12 Co1 -124.5(3) . . . . ? C11 C12 C13 C9 0.2(3) . . . . ? C17 C12 C13 C9 177.4(3) . . . . ? Co1 C12 C13 C9 -57.5(2) . . . . ? C11 C12 C13 C18 -178.0(3) . . . . ? C17 C12 C13 C18 -0.9(5) . . . . ? Co1 C12 C13 C18 124.3(3) . . . . ? C11 C12 C13 Co1 57.7(2) . . . . ? C17 C12 C13 Co1 -125.2(3) . . . . ? C10 C9 C13 C12 -1.6(3) . . . . ? C14 C9 C13 C12 -177.4(3) . . . . ? Co1 C9 C13 C12 59.9(2) . . . . ? C10 C9 C13 C18 176.6(3) . . . . ? C14 C9 C13 C18 0.8(5) . . . . ? Co1 C9 C13 C18 -121.9(3) . . . . ? C10 C9 C13 Co1 -61.4(2) . . . . ? C14 C9 C13 Co1 122.8(3) . . . . ? C6 C5 Co1 C9 -105.3(2) . . . . ? C4 C5 Co1 C9 74.2(3) . . . . ? C6 C5 Co1 C10 -145.9(2) . . . . ? C4 C5 Co1 C10 33.7(3) . . . . ? C6 C5 Co1 C11 -174.40(19) . . . . ? C4 C5 Co1 C11 5.1(4) . . . . ? C6 C5 Co1 C13 -82.9(2) . . . . ? C4 C5 Co1 C13 96.6(3) . . . . ? C6 C5 Co1 C12 -140.8(4) . . . . ? C4 C5 Co1 C12 38.7(6) . . . . ? C6 C5 Co1 S2 90.7(2) . . . . ? C4 C5 Co1 S2 -89.8(3) . . . . ? C6 C5 Co1 S1 -1.68(18) . . . . ? C4 C5 Co1 S1 177.8(3) . . . . ? C10 C9 Co1 C5 -87.51(19) . . . . ? C13 C9 Co1 C5 155.20(17) . . . . ? C14 C9 Co1 C5 32.8(3) . . . . ? C13 C9 Co1 C10 -117.3(3) . . . . ? C14 C9 Co1 C10 120.4(4) . . . . ? C10 C9 Co1 C11 37.83(18) . . . . ? C13 C9 Co1 C11 -79.45(19) . . . . ? C14 C9 Co1 C11 158.2(3) . . . . ? C10 C9 Co1 C13 117.3(3) . . . . ? C14 C9 Co1 C13 -122.4(4) . . . . ? C10 C9 Co1 C12 82.01(19) . . . . ? C13 C9 Co1 C12 -35.27(17) . . . . ? C14 C9 Co1 C12 -157.6(3) . . . . ? C10 C9 Co1 S2 40.1(4) . . . . ? C13 C9 Co1 S2 -77.2(3) . . . . ? C14 C9 Co1 S2 160.5(2) . . . . ? C10 C9 Co1 S1 -161.55(16) . . . . ? C13 C9 Co1 S1 81.16(16) . . . . ? C14 C9 Co1 S1 -41.2(3) . . . . ? C11 C10 Co1 C5 -143.20(19) . . . . ? C9 C10 Co1 C5 98.52(19) . . . . ? C15 C10 Co1 C5 -22.5(3) . . . . ? C11 C10 Co1 C9 118.3(3) . . . . ? C15 C10 Co1 C9 -121.0(4) . . . . ? C9 C10 Co1 C11 -118.3(3) . . . . ? C15 C10 Co1 C11 120.7(4) . . . . ? C11 C10 Co1 C13 80.0(2) . . . . ? C9 C10 Co1 C13 -38.32(19) . . . . ? C15 C10 Co1 C13 -159.4(4) . . . . ? C11 C10 Co1 C12 38.37(18) . . . . ? C9 C10 Co1 C12 -79.9(2) . . . . ? C15 C10 Co1 C12 159.0(3) . . . . ? C11 C10 Co1 S2 -46.3(2) . . . . ? C9 C10 Co1 S2 -164.55(15) . . . . ? C15 C10 Co1 S2 74.4(3) . . . . ? C11 C10 Co1 S1 148.74(15) . . . . ? C9 C10 Co1 S1 30.5(3) . . . . ? C15 C10 Co1 S1 -90.6(3) . . . . ? C10 C11 Co1 C5 47.7(2) . . . . ? C12 C11 Co1 C5 165.82(18) . . . . ? C16 C11 Co1 C5 -72.4(3) . . . . ? C10 C11 Co1 C9 -38.17(18) . . . . ? C12 C11 Co1 C9 79.93(19) . . . . ? C16 C11 Co1 C9 -158.3(3) . . . . ? C12 C11 Co1 C10 118.1(3) . . . . ? C16 C11 Co1 C10 -120.1(4) . . . . ? C10 C11 Co1 C13 -81.7(2) . . . . ? C12 C11 Co1 C13 36.36(18) . . . . ? C16 C11 Co1 C13 158.1(3) . . . . ? C10 C11 Co1 C12 -118.1(3) . . . . ? C16 C11 Co1 C12 121.8(4) . . . . ? C10 C11 Co1 S2 142.62(17) . . . . ? C12 C11 Co1 S2 -99.28(17) . . . . ? C16 C11 Co1 S2 22.5(3) . . . . ? C10 C11 Co1 S1 -111.1(3) . . . . ? C12 C11 Co1 S1 7.0(4) . . . . ? C16 C11 Co1 S1 128.8(3) . . . . ? C12 C13 Co1 C5 -156.82(18) . . . . ? C9 C13 Co1 C5 -35.8(2) . . . . ? C18 C13 Co1 C5 82.7(4) . . . . ? C12 C13 Co1 C9 -121.0(2) . . . . ? C18 C13 Co1 C9 118.5(4) . . . . ? C12 C13 Co1 C10 -82.28(19) . . . . ? C9 C13 Co1 C10 38.75(17) . . . . ? C18 C13 Co1 C10 157.3(4) . . . . ? C12 C13 Co1 C11 -38.51(18) . . . . ? C9 C13 Co1 C11 82.51(18) . . . . ? C18 C13 Co1 C11 -158.9(4) . . . . ? C9 C13 Co1 C12 121.0(2) . . . . ? C18 C13 Co1 C12 -120.4(4) . . . . ? C12 C13 Co1 S2 31.8(2) . . . . ? C9 C13 Co1 S2 152.84(14) . . . . ? C18 C13 Co1 S2 -88.6(3) . . . . ? C12 C13 Co1 S1 132.00(16) . . . . ? C9 C13 Co1 S1 -106.98(16) . . . . ? C18 C13 Co1 S1 11.6(3) . . . . ? C13 C12 Co1 C5 75.4(5) . . . . ? C11 C12 Co1 C5 -43.4(5) . . . . ? C17 C12 Co1 C5 -160.0(4) . . . . ? C13 C12 Co1 C9 36.80(18) . . . . ? C11 C12 Co1 C9 -81.90(19) . . . . ? C17 C12 Co1 C9 161.4(3) . . . . ? C13 C12 Co1 C10 80.81(19) . . . . ? C11 C12 Co1 C10 -37.89(17) . . . . ? C17 C12 Co1 C10 -154.6(3) . . . . ? C13 C12 Co1 C11 118.7(3) . . . . ? C17 C12 Co1 C11 -116.7(4) . . . . ? C11 C12 Co1 C13 -118.7(2) . . . . ? C17 C12 Co1 C13 124.6(4) . . . . ? C13 C12 Co1 S2 -156.74(16) . . . . ? C11 C12 Co1 S2 84.55(16) . . . . ? C17 C12 Co1 S2 -32.1(3) . . . . ? C13 C12 Co1 S1 -58.60(19) . . . . ? C11 C12 Co1 S1 -177.31(14) . . . . ? C17 C12 Co1 S1 66.0(3) . . . . ? O1 C4 O2 C3 2.5(5) . . . . ? C5 C4 O2 C3 -177.5(3) . . . . ? O3 C7 O4 C8 3.9(5) . . . . ? C6 C7 O4 C8 -175.4(2) . . . . ? C5 C6 S1 C1 -104.7(2) . . . . ? C7 C6 S1 C1 80.8(3) . . . . ? C5 C6 S1 Co1 -1.8(2) . . . . ? C7 C6 S1 Co1 -176.3(3) . . . . ? C2 C1 S1 C6 75.5(2) . . . . ? B3 C1 S1 C6 4.4(3) . . . . ? B6 C1 S1 C6 143.93(19) . . . . ? B4 C1 S1 C6 -72.7(3) . . . . ? B5 C1 S1 C6 -146.7(2) . . . . ? C2 C1 S1 Co1 -6.3(2) . . . . ? B3 C1 S1 Co1 -77.3(2) . . . . ? B6 C1 S1 Co1 62.2(2) . . . . ? B4 C1 S1 Co1 -154.5(2) . . . . ? B5 C1 S1 Co1 131.55(19) . . . . ? C5 Co1 S1 C6 1.25(14) . . . . ? C9 Co1 S1 C6 97.03(14) . . . . ? C10 Co1 S1 C6 77.09(18) . . . . ? C11 Co1 S1 C6 163.5(3) . . . . ? C13 Co1 S1 C6 136.64(13) . . . . ? C12 Co1 S1 C6 168.70(14) . . . . ? S2 Co1 S1 C6 -90.34(10) . . . . ? C5 Co1 S1 C1 103.29(14) . . . . ? C9 Co1 S1 C1 -160.93(14) . . . . ? C10 Co1 S1 C1 179.13(18) . . . . ? C11 Co1 S1 C1 -94.5(3) . . . . ? C13 Co1 S1 C1 -121.32(14) . . . . ? C12 Co1 S1 C1 -89.26(14) . . . . ? S2 Co1 S1 C1 11.70(11) . . . . ? C1 C2 S2 Co1 13.6(2) . . . . ? B7 C2 S2 Co1 -128.5(2) . . . . ? B8 C2 S2 Co1 156.4(2) . . . . ? B3 C2 S2 Co1 83.7(2) . . . . ? B6 C2 S2 Co1 -56.2(2) . . . . ? C5 Co1 S2 C2 -86.05(13) . . . . ? C9 Co1 S2 C2 145.2(3) . . . . ? C10 Co1 S2 C2 175.00(14) . . . . ? C11 Co1 S2 C2 147.34(14) . . . . ? C13 Co1 S2 C2 87.87(15) . . . . ? C12 Co1 S2 C2 107.06(13) . . . . ? S1 Co1 S2 C2 -13.95(11) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.219 _refine_diff_density_min -0.341 _refine_diff_density_rms 0.055 #===>END