# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email kcxiong@fjirsm.ac.cn _publ_contact_author_name 'Kecai Xiong' _publ_author_name 'Maochun Hong' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 869252' #TrackingRef 'complex 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C348 H354 Cl6 Co24 N6 O72 S24' _chemical_formula_weight 8169.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Ia-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y, -z+1/2, x' 'z, -x, -y+1/2' '-y+1/2, z, -x' '-z, -x+1/2, y' '-z+1/2, x, -y' 'y, -z, -x+1/2' '-x, -y+1/2, z' 'x, -y, -z+1/2' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' 'z+1/2, x+1/2, y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1, x+1/2' 'z+1/2, -x+1/2, -y+1' '-y+1, z+1/2, -x+1/2' '-z+1/2, -x+1, y+1/2' '-z+1, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x+1' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' 'y, z-1/2, -x' '-z, x, y-1/2' 'y-1/2, -z, x' 'z, x-1/2, -y' 'z-1/2, -x, y' '-y, z, x-1/2' 'x, y-1/2, -z' '-x, y, z-1/2' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, z, -x+1/2' '-z+1/2, x+1/2, y' 'y, -z+1/2, x+1/2' 'z+1/2, x, -y+1/2' 'z, -x+1/2, y+1/2' '-y+1/2, z+1/2, x' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' _cell_length_a 48.8463(7) _cell_length_b 48.8463(7) _cell_length_c 48.8463(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 116545(3) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 110335 _cell_measurement_theta_min 2.0426 _cell_measurement_theta_max 27.4932 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.9310 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 32304 _exptl_absorpt_coefficient_mu 0.820 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7350 _exptl_absorpt_correction_T_max 0.8212 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 Saturn724+ _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 409383 _diffrn_reflns_av_R_equivalents 0.1030 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min -62 _diffrn_reflns_limit_h_max 63 _diffrn_reflns_limit_k_min -63 _diffrn_reflns_limit_k_max 63 _diffrn_reflns_limit_l_min -63 _diffrn_reflns_limit_l_max 63 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 27.46 _reflns_number_total 22240 _reflns_number_gt 17440 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _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^)+(0.1289P)^2^+246.4242P] 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 22240 _refine_ls_number_parameters 737 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1172 _refine_ls_R_factor_gt 0.0920 _refine_ls_wR_factor_ref 0.2494 _refine_ls_wR_factor_gt 0.2329 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.762059(13) 0.917764(12) 0.147263(13) 0.05068(17) Uani 1 1 d . . . Co2 Co 0.791797(12) 0.935129(12) 0.204352(12) 0.04631(16) Uani 1 1 d . . . Co3 Co 0.847270(12) 0.905480(12) 0.183514(12) 0.04632(16) Uani 1 1 d . . . Co4 Co 0.817957(13) 0.888422(12) 0.126175(13) 0.05120(17) Uani 1 1 d . . . Cl1 Cl 0.79633(2) 0.88884(2) 0.17627(2) 0.0495(2) Uani 1 1 d . . . S1 S 0.74411(3) 0.95790(2) 0.11834(3) 0.0578(3) Uani 1 1 d . . . S2 S 0.79533(2) 0.98664(2) 0.21472(2) 0.0474(2) Uani 1 1 d . . . S3 S 0.88962(2) 0.93563(2) 0.18000(2) 0.0506(3) Uani 1 1 d . . . S4 S 0.83939(3) 0.91002(3) 0.08234(2) 0.0627(3) Uani 1 1 d . . . O1 O 0.77801(6) 0.94982(6) 0.16813(6) 0.0486(7) Uani 1 1 d . . . O2 O 0.83008(6) 0.94174(6) 0.19148(6) 0.0492(7) Uani 1 1 d . . . O3 O 0.84581(6) 0.91336(6) 0.14321(6) 0.0506(7) Uani 1 1 d . . . O4 O 0.79158(7) 0.91922(7) 0.11888(6) 0.0554(8) Uani 1 1 d . . . O5 O 0.73205(7) 0.91448(7) 0.17541(7) 0.0566(8) Uani 1 1 d . . . O6 O 0.75266(6) 0.92643(7) 0.21527(7) 0.0569(8) Uani 1 1 d . . . O7 O 0.61729(7) 0.87164(7) 0.24849(7) 0.0611(8) Uani 1 1 d . . . O8 O 0.63745(7) 0.88634(7) 0.28759(7) 0.0604(8) Uani 1 1 d . . . O9 O 0.80675(6) 0.91743(7) 0.23879(6) 0.0529(7) Uani 1 1 d . . . O10 O 0.84516(6) 0.89592(6) 0.22385(6) 0.0519(7) Uani 1 1 d . . . O11 O 0.82472(7) 0.86182(7) 0.36784(6) 0.0558(8) Uani 1 1 d . . . O12 O 0.86495(7) 0.84211(7) 0.35542(6) 0.0557(8) Uani 1 1 d . . . C1 C 0.76949(9) 0.97505(9) 0.16516(9) 0.0480(9) Uani 1 1 d . . . C2 C 0.75297(11) 0.98330(9) 0.14356(10) 0.0571(12) Uani 1 1 d . . . C3 C 0.74263(12) 1.00922(11) 0.14130(11) 0.0672(14) Uani 1 1 d . . . H3 H 0.7310 1.0135 0.1263 0.081 Uiso 1 1 calc R . . C4 C 0.74876(12) 1.02968(10) 0.16049(12) 0.0692(14) Uani 1 1 d . . . C5 C 0.76582(10) 1.02232(10) 0.18234(11) 0.0593(12) Uani 1 1 d . . . H5 H 0.7704 1.0357 0.1957 0.071 Uiso 1 1 calc R . . C6 C 0.77622(9) 0.99587(9) 0.18504(9) 0.0504(10) Uani 1 1 d . . . C7 C 0.73521(13) 1.05896(12) 0.15837(15) 0.0832(19) Uani 1 1 d . . . C8 C 0.70398(17) 1.05593(19) 0.1681(3) 0.142(4) Uani 1 1 d . . . H8A H 0.7035 1.0494 0.1870 0.213 Uiso 1 1 calc R . . H8B H 0.6945 1.0428 0.1562 0.213 Uiso 1 1 calc R . . H8C H 0.6949 1.0738 0.1669 0.213 Uiso 1 1 calc R . . C9 C 0.74771(17) 1.07915(11) 0.17733(18) 0.105(2) Uani 1 1 d . . . H9A H 0.7668 1.0822 0.1722 0.157 Uiso 1 1 calc R . . H9B H 0.7469 1.0721 0.1961 0.157 Uiso 1 1 calc R . . H9C H 0.7376 1.0965 0.1763 0.157 Uiso 1 1 calc R . . C10 C 0.7363(2) 1.06835(14) 0.12935(16) 0.132(4) Uani 1 1 d . . . H10A H 0.7298 1.0873 0.1282 0.199 Uiso 1 1 calc R . . H10B H 0.7245 1.0566 0.1181 0.199 Uiso 1 1 calc R . . H10C H 0.7551 1.0673 0.1227 0.199 Uiso 1 1 calc R . . C11 C 0.84338(9) 0.96445(8) 0.19512(8) 0.0444(9) Uani 1 1 d . . . C12 C 0.83069(9) 0.98866(9) 0.20514(9) 0.0479(9) Uani 1 1 d . . . C13 C 0.84587(9) 1.01229(9) 0.21001(9) 0.0492(10) Uani 1 1 d . . . H13 H 0.8367 1.0280 0.2169 0.059 Uiso 1 1 calc R . . C14 C 0.87407(10) 1.01388(9) 0.20524(10) 0.0539(11) Uani 1 1 d . . . C15 C 0.88678(9) 0.98998(9) 0.19521(9) 0.0492(10) Uani 1 1 d . . . H15 H 0.9060 0.9902 0.1920 0.059 Uiso 1 1 calc R . . C16 C 0.87217(9) 0.96623(8) 0.18990(9) 0.0481(10) Uani 1 1 d . . . C17 C 0.89037(10) 1.03996(9) 0.21135(10) 0.0524(10) Uani 1 1 d . . . C18 C 0.88348(13) 1.04979(12) 0.24018(12) 0.0750(15) Uani 1 1 d . . . H18A H 0.8638 1.0535 0.2415 0.113 Uiso 1 1 calc R . . H18B H 0.8937 1.0666 0.2441 0.113 Uiso 1 1 calc R . . H18C H 0.8885 1.0356 0.2535 0.113 Uiso 1 1 calc R . . C19 C 0.92139(13) 1.03570(13) 0.20911(16) 0.0888(19) Uani 1 1 d . . . H19A H 0.9276 1.0240 0.2241 0.133 Uiso 1 1 calc R . . H19B H 0.9307 1.0535 0.2102 0.133 Uiso 1 1 calc R . . H19C H 0.9257 1.0270 0.1916 0.133 Uiso 1 1 calc R . . C20 C 0.88156(16) 1.06215(12) 0.19016(13) 0.0863(19) Uani 1 1 d . . . H20A H 0.8843 1.0551 0.1716 0.129 Uiso 1 1 calc R . . H20B H 0.8926 1.0787 0.1928 0.129 Uiso 1 1 calc R . . H20C H 0.8622 1.0666 0.1928 0.129 Uiso 1 1 calc R . . C21 C 0.86590(9) 0.92491(9) 0.12948(9) 0.0501(10) Uani 1 1 d . . . C22 C 0.88856(10) 0.93691(9) 0.14290(10) 0.0541(11) Uani 1 1 d . . . C23 C 0.91027(11) 0.94902(11) 0.12849(11) 0.0639(13) Uani 1 1 d . . . H23 H 0.9250 0.9571 0.1383 0.077 Uiso 1 1 calc R . . C24 C 0.91038(13) 0.94924(12) 0.09948(12) 0.0730(15) Uani 1 1 d . . . C25 C 0.88783(14) 0.93722(14) 0.08648(12) 0.0801(17) Uani 1 1 d . . . H25 H 0.8871 0.9373 0.0670 0.096 Uiso 1 1 calc R . . C26 C 0.86666(10) 0.92526(9) 0.10072(10) 0.0546(11) Uani 1 1 d . . . C27 C 0.93243(15) 0.96289(17) 0.08249(18) 0.100(2) Uani 1 1 d U . . C28 C 0.9535(2) 0.9758(2) 0.0989(2) 0.147(4) Uani 1 1 d U . . H28A H 0.9453 0.9903 0.1101 0.221 Uiso 1 1 calc R . . H28B H 0.9675 0.9836 0.0869 0.221 Uiso 1 1 calc R . . H28C H 0.9619 0.9621 0.1109 0.221 Uiso 1 1 calc R . . C29 C 0.94542(18) 0.9412(2) 0.06275(17) 0.124(3) Uani 1 1 d . . . H29A H 0.9599 0.9499 0.0519 0.186 Uiso 1 1 calc R . . H29B H 0.9313 0.9340 0.0505 0.186 Uiso 1 1 calc R . . H29C H 0.9532 0.9262 0.0735 0.186 Uiso 1 1 calc R . . C30 C 0.9188(2) 0.9840(2) 0.0632(2) 0.141(4) Uani 1 1 d . . . H30A H 0.9123 0.9997 0.0739 0.211 Uiso 1 1 calc R . . H30B H 0.9033 0.9754 0.0537 0.211 Uiso 1 1 calc R . . H30C H 0.9322 0.9903 0.0496 0.211 Uiso 1 1 calc R . . C31 C 0.79331(10) 0.93770(9) 0.09926(9) 0.0516(10) Uani 1 1 d . . . C32 C 0.81522(10) 0.93770(10) 0.08035(10) 0.0563(11) Uani 1 1 d . . . C33 C 0.81766(12) 0.95836(12) 0.06112(11) 0.0703(15) Uani 1 1 d . . . H33 H 0.8324 0.9579 0.0484 0.084 Uiso 1 1 calc R . . C34 C 0.79884(14) 0.97991(13) 0.06014(13) 0.0783(17) Uani 1 1 d . A . C35 C 0.77672(12) 0.97911(11) 0.07706(12) 0.0697(14) Uani 1 1 d . . . H35 H 0.7630 0.9928 0.0755 0.084 Uiso 1 1 calc R . . C36 C 0.77387(11) 0.95875(10) 0.09653(10) 0.0571(11) Uani 1 1 d . . . C37 C 0.80300(16) 1.00417(15) 0.03932(16) 0.096(2) Uani 1 1 d . . . C38 C 0.8302(3) 1.0164(5) 0.0412(5) 0.122(11) Uani 0.47(2) 1 d P A 1 H38D H 0.8320 1.0308 0.0274 0.183 Uiso 0.47(2) 1 calc PR A 1 H38E H 0.8441 1.0023 0.0380 0.183 Uiso 0.47(2) 1 calc PR A 1 H38F H 0.8328 1.0242 0.0595 0.183 Uiso 0.47(2) 1 calc PR A 1 C39 C 0.7978(6) 0.9935(4) 0.0109(3) 0.127(10) Uani 0.47(2) 1 d P A 1 H39D H 0.7988 1.0087 -0.0022 0.191 Uiso 0.47(2) 1 calc PR A 1 H39E H 0.7796 0.9852 0.0101 0.191 Uiso 0.47(2) 1 calc PR A 1 H39F H 0.8117 0.9798 0.0062 0.191 Uiso 0.47(2) 1 calc PR A 1 C40 C 0.7783(5) 1.0272(4) 0.0432(5) 0.145(13) Uani 0.47(2) 1 d P A 1 H40D H 0.7807 1.0367 0.0607 0.218 Uiso 0.47(2) 1 calc PR A 1 H40E H 0.7605 1.0180 0.0431 0.218 Uiso 0.47(2) 1 calc PR A 1 H40F H 0.7791 1.0405 0.0282 0.218 Uiso 0.47(2) 1 calc PR A 1 C41 C 0.73271(9) 0.91716(9) 0.20108(10) 0.0505(10) Uani 1 1 d . . . C42 C 0.70759(9) 0.90955(10) 0.21710(10) 0.0561(11) Uani 1 1 d . . . C43 C 0.68461(12) 0.89887(13) 0.20324(12) 0.0751(16) Uani 1 1 d . . . H43 H 0.6848 0.8976 0.1838 0.090 Uiso 1 1 calc R . . C44 C 0.66203(11) 0.89033(12) 0.21745(12) 0.0703(14) Uani 1 1 d . . . H44 H 0.6469 0.8827 0.2079 0.084 Uiso 1 1 calc R . . C45 C 0.66098(10) 0.89273(10) 0.24595(12) 0.0611(12) Uani 1 1 d . . . C46 C 0.68315(12) 0.90402(15) 0.25940(13) 0.0840(18) Uani 1 1 d . . . H46 H 0.6825 0.9062 0.2787 0.101 Uiso 1 1 calc R . . C47 C 0.70634(12) 0.91218(14) 0.24525(13) 0.0788(16) Uani 1 1 d . . . H47 H 0.7215 0.9196 0.2549 0.095 Uiso 1 1 calc R . . C48 C 0.63646(10) 0.88287(10) 0.26180(11) 0.0581(12) Uani 1 1 d . . . C49 C 0.82777(10) 0.90213(10) 0.24196(9) 0.0527(10) Uani 1 1 d . . . C50 C 0.83219(9) 0.89067(9) 0.27041(9) 0.0463(9) Uani 1 1 d . . . C51 C 0.81487(10) 0.89665(12) 0.29128(10) 0.0620(13) Uani 1 1 d . . . H51 H 0.7997 0.9083 0.2880 0.074 Uiso 1 1 calc R . . C52 C 0.81883(10) 0.88598(12) 0.31770(10) 0.0662(14) Uani 1 1 d . . . H52 H 0.8066 0.8907 0.3321 0.079 Uiso 1 1 calc R . . C53 C 0.84015(10) 0.86896(10) 0.32260(9) 0.0533(11) Uani 1 1 d . . . C54 C 0.85873(10) 0.86248(11) 0.30187(10) 0.0589(12) Uani 1 1 d . . . H54 H 0.8740 0.8510 0.3054 0.071 Uiso 1 1 calc R . . C55 C 0.85416(10) 0.87339(10) 0.27569(10) 0.0578(11) Uani 1 1 d . . . H55 H 0.8664 0.8689 0.2612 0.069 Uiso 1 1 calc R . . C56 C 0.84378(10) 0.85655(10) 0.35086(9) 0.0533(11) Uani 1 1 d . . . C38B C 0.8296(4) 0.9974(4) 0.0198(4) 0.113(7) Uani 0.53(2) 1 d P A 2 H38A H 0.8348 1.0139 0.0095 0.169 Uiso 0.53(2) 1 calc PR A 2 H38B H 0.8249 0.9828 0.0069 0.169 Uiso 0.53(2) 1 calc PR A 2 H38C H 0.8450 0.9916 0.0312 0.169 Uiso 0.53(2) 1 calc PR A 2 C39B C 0.7792(3) 1.0041(4) 0.0205(3) 0.091(6) Uani 0.53(2) 1 d P A 2 H39A H 0.7623 1.0025 0.0311 0.137 Uiso 0.53(2) 1 calc PR A 2 H39B H 0.7807 0.9886 0.0079 0.137 Uiso 0.53(2) 1 calc PR A 2 H39C H 0.7789 1.0212 0.0100 0.137 Uiso 0.53(2) 1 calc PR A 2 C40B C 0.8076(5) 1.0286(3) 0.0538(5) 0.156(11) Uani 0.53(2) 1 d P A 2 H40A H 0.8192 1.0248 0.0697 0.234 Uiso 0.53(2) 1 calc PR A 2 H40B H 0.7901 1.0362 0.0599 0.234 Uiso 0.53(2) 1 calc PR A 2 H40C H 0.8168 1.0418 0.0418 0.234 Uiso 0.53(2) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0572(4) 0.0442(3) 0.0506(3) 0.0007(2) -0.0017(3) -0.0046(3) Co2 0.0459(3) 0.0458(3) 0.0472(3) 0.0046(2) 0.0000(2) -0.0019(2) Co3 0.0549(3) 0.0410(3) 0.0430(3) 0.0030(2) 0.0023(2) 0.0024(2) Co4 0.0616(4) 0.0434(3) 0.0485(3) 0.0020(2) -0.0016(3) 0.0001(3) Cl1 0.0541(6) 0.0455(5) 0.0488(6) 0.0043(4) 0.0000(4) -0.0021(4) S1 0.0623(7) 0.0499(6) 0.0613(7) 0.0001(5) -0.0142(6) -0.0031(5) S2 0.0455(5) 0.0495(6) 0.0472(6) -0.0027(4) -0.0010(4) 0.0033(4) S3 0.0502(6) 0.0453(6) 0.0564(6) -0.0016(5) 0.0057(5) 0.0042(5) S4 0.0800(9) 0.0644(7) 0.0437(6) 0.0016(5) 0.0044(6) 0.0023(6) O1 0.0553(17) 0.0393(15) 0.0512(17) 0.0034(12) -0.0028(13) -0.0050(13) O2 0.0438(15) 0.0482(16) 0.0558(17) -0.0063(13) -0.0005(13) -0.0043(13) O3 0.0599(18) 0.0489(16) 0.0430(16) 0.0016(13) 0.0053(13) -0.0043(14) O4 0.069(2) 0.0560(18) 0.0408(16) 0.0053(13) 0.0039(14) 0.0052(15) O5 0.0559(18) 0.0528(18) 0.061(2) 0.0019(15) -0.0011(15) -0.0110(14) O6 0.0447(17) 0.068(2) 0.0583(19) 0.0030(16) 0.0050(14) -0.0056(15) O7 0.0507(18) 0.064(2) 0.069(2) 0.0103(17) 0.0036(16) -0.0063(15) O8 0.0527(18) 0.061(2) 0.067(2) 0.0064(16) 0.0001(16) -0.0094(15) O9 0.0511(17) 0.0603(19) 0.0474(16) 0.0025(14) 0.0041(13) 0.0105(14) O10 0.0533(17) 0.0573(18) 0.0451(16) 0.0027(13) 0.0012(13) 0.0091(14) O11 0.0555(18) 0.069(2) 0.0430(16) 0.0108(14) 0.0040(14) 0.0013(15) O12 0.0521(18) 0.068(2) 0.0471(17) 0.0023(15) 0.0004(14) 0.0071(15) C1 0.054(2) 0.043(2) 0.047(2) -0.0027(18) -0.0028(19) -0.0069(18) C2 0.076(3) 0.037(2) 0.059(3) -0.0056(19) -0.020(2) -0.011(2) C3 0.083(4) 0.056(3) 0.063(3) -0.007(2) -0.023(3) 0.000(3) C4 0.082(4) 0.043(3) 0.083(4) 0.005(2) -0.026(3) 0.005(2) C5 0.066(3) 0.048(2) 0.064(3) -0.011(2) -0.017(2) 0.004(2) C6 0.051(2) 0.050(2) 0.050(2) -0.0015(19) -0.0073(19) -0.0027(19) C7 0.083(4) 0.055(3) 0.112(5) -0.021(3) -0.029(4) 0.016(3) C8 0.091(6) 0.101(6) 0.233(12) -0.006(7) 0.015(6) 0.038(5) C9 0.134(6) 0.038(3) 0.141(7) -0.008(3) -0.026(5) 0.023(3) C10 0.235(11) 0.063(4) 0.099(5) 0.010(4) -0.039(6) 0.060(5) C11 0.049(2) 0.044(2) 0.040(2) -0.0010(17) 0.0011(17) 0.0089(18) C12 0.043(2) 0.044(2) 0.056(2) 0.0074(18) -0.0016(18) 0.0032(17) C13 0.049(2) 0.043(2) 0.055(2) 0.0014(18) 0.0022(19) 0.0061(18) C14 0.062(3) 0.040(2) 0.059(3) 0.0044(19) -0.010(2) 0.0008(19) C15 0.051(2) 0.046(2) 0.050(2) 0.0025(18) -0.0025(19) 0.0039(19) C16 0.058(3) 0.035(2) 0.051(2) 0.0044(17) 0.0046(19) 0.0051(18) C17 0.057(3) 0.039(2) 0.061(3) 0.0021(19) 0.005(2) -0.0162(19) C18 0.079(4) 0.073(4) 0.073(4) -0.005(3) 0.000(3) -0.024(3) C19 0.068(4) 0.071(4) 0.128(6) -0.006(4) -0.003(4) -0.014(3) C20 0.126(6) 0.054(3) 0.078(4) 0.008(3) 0.008(4) -0.011(3) C21 0.051(2) 0.044(2) 0.056(3) -0.0014(19) 0.002(2) 0.0080(19) C22 0.059(3) 0.048(2) 0.056(3) 0.006(2) 0.013(2) 0.001(2) C23 0.060(3) 0.064(3) 0.067(3) -0.005(2) 0.016(2) -0.011(2) C24 0.080(4) 0.070(3) 0.069(3) 0.010(3) 0.027(3) -0.001(3) C25 0.087(4) 0.094(4) 0.060(3) 0.011(3) 0.026(3) 0.001(3) C26 0.062(3) 0.048(2) 0.053(3) 0.007(2) 0.002(2) -0.003(2) C27 0.075(4) 0.107(5) 0.119(6) 0.016(5) 0.028(4) -0.013(4) C28 0.145(4) 0.152(4) 0.145(4) 0.000(2) 0.001(2) -0.008(2) C29 0.102(6) 0.181(9) 0.088(5) 0.000(6) 0.007(4) -0.001(6) C30 0.135(8) 0.162(9) 0.125(7) 0.059(7) 0.013(6) -0.042(7) C31 0.059(3) 0.049(2) 0.047(2) -0.0008(19) -0.007(2) -0.012(2) C32 0.065(3) 0.048(2) 0.055(3) 0.000(2) -0.008(2) -0.004(2) C33 0.078(4) 0.073(3) 0.060(3) 0.018(3) -0.006(3) -0.020(3) C34 0.084(4) 0.076(4) 0.074(4) 0.021(3) -0.018(3) -0.012(3) C35 0.072(3) 0.050(3) 0.088(4) 0.014(3) -0.014(3) -0.015(2) C36 0.066(3) 0.054(3) 0.052(3) -0.004(2) -0.010(2) -0.013(2) C37 0.098(5) 0.091(5) 0.098(5) 0.049(4) 0.000(4) -0.010(4) C38 0.058(9) 0.129(17) 0.18(2) 0.077(18) -0.007(11) -0.047(10) C39 0.21(3) 0.122(15) 0.054(9) 0.037(9) -0.022(12) 0.052(15) C40 0.15(2) 0.088(13) 0.20(2) 0.091(16) 0.078(18) 0.065(13) C41 0.045(2) 0.044(2) 0.063(3) 0.005(2) 0.005(2) -0.0016(18) C42 0.046(2) 0.059(3) 0.063(3) 0.002(2) -0.004(2) -0.008(2) C43 0.075(4) 0.093(4) 0.057(3) 0.005(3) 0.001(3) -0.022(3) C44 0.055(3) 0.077(4) 0.079(4) -0.003(3) 0.002(3) -0.016(3) C45 0.053(3) 0.053(3) 0.077(3) 0.005(2) 0.001(2) -0.005(2) C46 0.064(3) 0.118(5) 0.070(4) -0.005(3) 0.004(3) -0.028(3) C47 0.065(3) 0.100(5) 0.071(4) -0.002(3) 0.006(3) -0.023(3) C48 0.049(3) 0.055(3) 0.070(3) 0.006(2) 0.006(2) -0.007(2) C49 0.058(3) 0.058(3) 0.042(2) 0.0055(19) 0.004(2) -0.007(2) C50 0.045(2) 0.044(2) 0.050(2) 0.0049(18) -0.0066(18) 0.0034(17) C51 0.051(3) 0.083(4) 0.052(3) 0.011(2) 0.002(2) 0.011(2) C52 0.055(3) 0.098(4) 0.046(3) 0.012(3) 0.009(2) 0.020(3) C53 0.056(3) 0.061(3) 0.043(2) 0.0097(19) -0.0066(19) -0.008(2) C54 0.054(3) 0.068(3) 0.055(3) 0.005(2) 0.009(2) 0.005(2) C55 0.058(3) 0.063(3) 0.052(3) 0.005(2) 0.008(2) 0.005(2) C56 0.051(3) 0.062(3) 0.047(2) -0.002(2) 0.000(2) -0.007(2) C38B 0.131(14) 0.102(12) 0.105(12) 0.048(10) 0.005(11) -0.022(10) C39B 0.091(10) 0.117(13) 0.067(8) 0.031(9) -0.027(7) 0.010(9) C40B 0.20(3) 0.047(8) 0.22(2) 0.052(10) 0.032(18) -0.044(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O4 2.002(3) . ? Co1 O5 2.016(3) . ? Co1 O1 2.024(3) . ? Co1 O7 2.055(3) 17_565 ? Co1 S1 2.5707(14) . ? Co1 Cl1 2.6087(12) . ? Co2 O2 1.999(3) . ? Co2 O1 2.024(3) . ? Co2 O9 2.028(3) . ? Co2 O6 2.030(3) . ? Co2 S2 2.5725(12) . ? Co2 Cl1 2.6537(12) . ? Co3 O2 1.998(3) . ? Co3 O3 2.007(3) . ? Co3 O11 2.012(3) 28_566 ? Co3 O10 2.027(3) . ? Co3 S3 2.5452(13) . ? Co3 Cl1 2.6415(12) . ? Co4 O3 2.007(3) . ? Co4 O4 2.012(3) . ? Co4 O8 2.042(3) 17_565 ? Co4 O12 2.044(3) 28_566 ? Co4 S4 2.6065(14) . ? Co4 Cl1 2.6655(12) . ? S1 C2 1.801(4) . ? S1 C36 1.803(5) . ? S2 C6 1.782(4) . ? S2 C12 1.792(4) . ? S3 C16 1.787(4) . ? S3 C22 1.814(5) . ? S4 C26 1.770(5) . ? S4 C32 1.798(5) . ? O1 C1 1.308(5) . ? O2 C11 1.298(5) . ? O3 C21 1.316(5) . ? O4 C31 1.319(5) . ? O5 C41 1.261(6) . ? O6 C41 1.278(6) . ? O7 C48 1.265(6) . ? O7 Co1 2.055(3) 16_654 ? O8 C48 1.272(6) . ? O8 Co4 2.042(3) 16_654 ? O9 C49 1.279(6) . ? O10 C49 1.263(5) . ? O11 C56 1.273(5) . ? O11 Co3 2.012(3) 29_655 ? O12 C56 1.271(6) . ? O12 Co4 2.044(3) 29_655 ? C1 C2 1.388(6) . ? C1 C6 1.444(6) . ? C2 C3 1.368(7) . ? C3 C4 1.402(7) . ? C3 H3 0.9500 . ? C4 C5 1.401(7) . ? C4 C7 1.580(7) . ? C5 C6 1.394(7) . ? C5 H5 0.9500 . ? C7 C9 1.485(9) . ? C7 C10 1.491(10) . ? C7 C8 1.604(11) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.422(6) . ? C11 C16 1.431(6) . ? C12 C13 1.392(6) . ? C13 C14 1.399(7) . ? C13 H13 0.9500 . ? C14 C15 1.410(6) . ? C14 C17 1.532(6) . ? C15 C16 1.387(6) . ? C15 H15 0.9500 . ? C17 C18 1.526(7) . ? C17 C19 1.533(8) . ? C17 C20 1.559(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C26 1.406(7) . ? C21 C22 1.414(7) . ? C22 C23 1.403(6) . ? C23 C24 1.417(8) . ? C23 H23 0.9500 . ? C24 C25 1.400(9) . ? C24 C27 1.514(8) . ? C25 C26 1.376(7) . ? C25 H25 0.9500 . ? C27 C28 1.448(12) . ? C27 C30 1.550(12) . ? C27 C29 1.566(12) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.406(7) . ? C31 C32 1.414(7) . ? C32 C33 1.384(7) . ? C33 C34 1.399(9) . ? C33 H33 0.9500 . ? C34 C35 1.360(9) . ? C34 C37 1.575(8) . ? C35 C36 1.384(7) . ? C35 H35 0.9500 . ? C37 C40B 1.41(2) . ? C37 C38 1.459(16) . ? C37 C39B 1.482(14) . ? C37 C39 1.505(19) . ? C37 C38B 1.647(19) . ? C37 C40 1.661(18) . ? C38 H38D 0.9800 . ? C38 H38E 0.9800 . ? C38 H38F 0.9800 . ? C39 H39D 0.9800 . ? C39 H39E 0.9800 . ? C39 H39F 0.9800 . ? C40 H40D 0.9800 . ? C40 H40E 0.9800 . ? C40 H40F 0.9800 . ? C41 C42 1.502(6) . ? C42 C47 1.382(8) . ? C42 C43 1.411(7) . ? C43 C44 1.368(8) . ? C43 H43 0.9500 . ? C44 C45 1.398(8) . ? C44 H44 0.9500 . ? C45 C46 1.381(8) . ? C45 C48 1.506(7) . ? C46 C47 1.386(8) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C49 C50 1.514(6) . ? C50 C51 1.357(7) . ? C50 C55 1.390(6) . ? C51 C52 1.405(7) . ? C51 H51 0.9500 . ? C52 C53 1.354(7) . ? C52 H52 0.9500 . ? C53 C54 1.396(7) . ? C53 C56 1.518(6) . ? C54 C55 1.403(7) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C38B H38A 0.9800 . ? C38B H38B 0.9800 . ? C38B H38C 0.9800 . ? C39B H39A 0.9800 . ? C39B H39B 0.9800 . ? C39B H39C 0.9800 . ? C40B H40A 0.9800 . ? C40B H40B 0.9800 . ? C40B H40C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Co1 O5 177.38(14) . . ? O4 Co1 O1 92.53(13) . . ? O5 Co1 O1 89.88(13) . . ? O4 Co1 O7 87.18(14) . 17_565 ? O5 Co1 O7 90.32(14) . 17_565 ? O1 Co1 O7 174.16(13) . 17_565 ? O4 Co1 S1 80.68(10) . . ? O5 Co1 S1 100.80(10) . . ? O1 Co1 S1 79.52(9) . . ? O7 Co1 S1 106.17(10) 17_565 . ? O4 Co1 Cl1 86.17(10) . . ? O5 Co1 Cl1 93.04(10) . . ? O1 Co1 Cl1 84.17(9) . . ? O7 Co1 Cl1 89.99(10) 17_565 . ? S1 Co1 Cl1 158.49(5) . . ? O2 Co2 O1 88.81(13) . . ? O2 Co2 O9 89.59(13) . . ? O1 Co2 O9 174.91(13) . . ? O2 Co2 O6 175.94(13) . . ? O1 Co2 O6 89.45(13) . . ? O9 Co2 O6 91.84(13) . . ? O2 Co2 S2 80.86(9) . . ? O1 Co2 S2 81.23(9) . . ? O9 Co2 S2 103.28(10) . . ? O6 Co2 S2 102.49(10) . . ? O2 Co2 Cl1 84.08(9) . . ? O1 Co2 Cl1 83.00(9) . . ? O9 Co2 Cl1 92.03(9) . . ? O6 Co2 Cl1 92.06(10) . . ? S2 Co2 Cl1 158.35(4) . . ? O2 Co3 O3 90.35(13) . . ? O2 Co3 O11 175.84(13) . 28_566 ? O3 Co3 O11 89.51(13) . 28_566 ? O2 Co3 O10 89.63(13) . . ? O3 Co3 O10 174.55(13) . . ? O11 Co3 O10 90.10(13) 28_566 . ? O2 Co3 S3 80.90(9) . . ? O3 Co3 S3 81.48(9) . . ? O11 Co3 S3 103.19(10) 28_566 . ? O10 Co3 S3 103.90(10) . . ? O2 Co3 Cl1 84.43(9) . . ? O3 Co3 Cl1 83.92(9) . . ? O11 Co3 Cl1 91.43(10) 28_566 . ? O10 Co3 Cl1 90.65(10) . . ? S3 Co3 Cl1 159.17(4) . . ? O3 Co4 O4 93.08(13) . . ? O3 Co4 O8 172.80(13) . 17_565 ? O4 Co4 O8 86.83(14) . 17_565 ? O3 Co4 O12 89.97(13) . 28_566 ? O4 Co4 O12 175.24(14) . 28_566 ? O8 Co4 O12 89.69(14) 17_565 28_566 ? O3 Co4 S4 79.78(9) . . ? O4 Co4 S4 78.99(9) . . ? O8 Co4 S4 107.24(11) 17_565 . ? O12 Co4 S4 105.17(10) 28_566 . ? O3 Co4 Cl1 83.30(9) . . ? O4 Co4 Cl1 84.44(9) . . ? O8 Co4 Cl1 89.53(10) 17_565 . ? O12 Co4 Cl1 92.30(10) 28_566 . ? S4 Co4 Cl1 155.54(4) . . ? Co1 Cl1 Co3 120.70(4) . . ? Co1 Cl1 Co2 76.46(3) . . ? Co3 Cl1 Co2 75.36(3) . . ? Co1 Cl1 Co4 76.11(3) . . ? Co3 Cl1 Co4 75.64(3) . . ? Co2 Cl1 Co4 120.94(4) . . ? C2 S1 C36 101.2(2) . . ? C2 S1 Co1 93.86(16) . . ? C36 S1 Co1 93.85(17) . . ? C6 S2 C12 106.2(2) . . ? C6 S2 Co2 92.99(15) . . ? C12 S2 Co2 93.85(15) . . ? C16 S3 C22 103.2(2) . . ? C16 S3 Co3 94.46(15) . . ? C22 S3 Co3 93.68(16) . . ? C26 S4 C32 101.9(2) . . ? C26 S4 Co4 93.22(16) . . ? C32 S4 Co4 94.88(17) . . ? C1 O1 Co1 123.4(3) . . ? C1 O1 Co2 122.4(3) . . ? Co1 O1 Co2 107.09(13) . . ? C11 O2 Co3 125.0(3) . . ? C11 O2 Co2 124.3(3) . . ? Co3 O2 Co2 108.13(14) . . ? C21 O3 Co4 123.7(3) . . ? C21 O3 Co3 123.7(3) . . ? Co4 O3 Co3 108.33(14) . . ? C31 O4 Co1 125.0(3) . . ? C31 O4 Co4 126.8(3) . . ? Co1 O4 Co4 108.18(14) . . ? C41 O5 Co1 130.6(3) . . ? C41 O6 Co2 130.5(3) . . ? C48 O7 Co1 130.2(3) . 16_654 ? C48 O8 Co4 131.0(3) . 16_654 ? C49 O9 Co2 129.7(3) . . ? C49 O10 Co3 131.2(3) . . ? C56 O11 Co3 132.1(3) . 29_655 ? C56 O12 Co4 129.1(3) . 29_655 ? O1 C1 C2 122.9(4) . . ? O1 C1 C6 121.1(4) . . ? C2 C1 C6 116.0(4) . . ? C3 C2 C1 123.0(4) . . ? C3 C2 S1 119.6(4) . . ? C1 C2 S1 117.4(3) . . ? C2 C3 C4 121.8(5) . . ? C2 C3 H3 119.1 . . ? C4 C3 H3 119.1 . . ? C5 C4 C3 117.0(5) . . ? C5 C4 C7 122.1(5) . . ? C3 C4 C7 120.8(5) . . ? C6 C5 C4 121.7(4) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C1 120.4(4) . . ? C5 C6 S2 120.1(3) . . ? C1 C6 S2 119.2(3) . . ? C9 C7 C10 112.0(7) . . ? C9 C7 C4 112.8(5) . . ? C10 C7 C4 109.0(5) . . ? C9 C7 C8 105.6(7) . . ? C10 C7 C8 110.0(7) . . ? C4 C7 C8 107.2(6) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O2 C11 C12 122.7(4) . . ? O2 C11 C16 121.3(4) . . ? C12 C11 C16 116.1(4) . . ? C13 C12 C11 121.1(4) . . ? C13 C12 S2 120.9(3) . . ? C11 C12 S2 117.7(3) . . ? C12 C13 C14 122.8(4) . . ? C12 C13 H13 118.6 . . ? C14 C13 H13 118.6 . . ? C13 C14 C15 116.5(4) . . ? C13 C14 C17 121.7(4) . . ? C15 C14 C17 121.8(4) . . ? C16 C15 C14 122.1(4) . . ? C16 C15 H15 119.0 . . ? C14 C15 H15 119.0 . . ? C15 C16 C11 121.5(4) . . ? C15 C16 S3 120.3(3) . . ? C11 C16 S3 117.8(3) . . ? C18 C17 C14 109.1(4) . . ? C18 C17 C19 109.1(5) . . ? C14 C17 C19 112.8(4) . . ? C18 C17 C20 109.5(5) . . ? C14 C17 C20 107.8(4) . . ? C19 C17 C20 108.6(5) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O3 C21 C26 122.3(4) . . ? O3 C21 C22 121.7(4) . . ? C26 C21 C22 116.0(4) . . ? C23 C22 C21 122.3(5) . . ? C23 C22 S3 119.6(4) . . ? C21 C22 S3 118.1(3) . . ? C22 C23 C24 120.5(5) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C25 C24 C23 116.6(5) . . ? C25 C24 C27 119.7(6) . . ? C23 C24 C27 123.7(6) . . ? C26 C25 C24 122.7(5) . . ? C26 C25 H25 118.7 . . ? C24 C25 H25 118.7 . . ? C25 C26 C21 122.0(5) . . ? C25 C26 S4 119.2(4) . . ? C21 C26 S4 118.8(4) . . ? C28 C27 C24 113.1(8) . . ? C28 C27 C30 110.7(8) . . ? C24 C27 C30 108.8(6) . . ? C28 C27 C29 110.3(7) . . ? C24 C27 C29 109.1(7) . . ? C30 C27 C29 104.5(8) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O4 C31 C36 121.7(4) . . ? O4 C31 C32 121.5(4) . . ? C36 C31 C32 116.7(4) . . ? C33 C32 C31 120.6(5) . . ? C33 C32 S4 121.9(4) . . ? C31 C32 S4 117.5(4) . . ? C32 C33 C34 121.0(6) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C35 C34 C33 118.6(5) . . ? C35 C34 C37 121.1(6) . . ? C33 C34 C37 120.2(6) . . ? C34 C35 C36 121.2(6) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C35 C36 C31 121.5(5) . . ? C35 C36 S1 120.3(4) . . ? C31 C36 S1 118.2(4) . . ? C40B C37 C38 58.3(13) . . ? C40B C37 C39B 116.1(13) . . ? C38 C37 C39B 138.9(11) . . ? C40B C37 C39 141.7(11) . . ? C38 C37 C39 110.6(16) . . ? C39B C37 C39 45.1(10) . . ? C40B C37 C34 109.6(9) . . ? C38 C37 C34 112.6(9) . . ? C39B C37 C34 107.3(7) . . ? C39 C37 C34 108.4(9) . . ? C40B C37 C38B 109.6(13) . . ? C38 C37 C38B 53.1(11) . . ? C39B C37 C38B 104.9(11) . . ? C39 C37 C38B 61.8(12) . . ? C34 C37 C38B 109.0(7) . . ? C40B C37 C40 58.9(13) . . ? C38 C37 C40 112.2(15) . . ? C39B C37 C40 60.3(12) . . ? C39 C37 C40 102.6(14) . . ? C34 C37 C40 109.9(8) . . ? C38B C37 C40 140.9(9) . . ? C37 C38 H38D 109.5 . . ? C37 C38 H38E 109.5 . . ? C37 C38 H38F 109.5 . . ? C37 C39 H39D 109.5 . . ? C37 C39 H39E 109.5 . . ? C37 C39 H39F 109.5 . . ? C37 C40 H40D 109.5 . . ? C37 C40 H40E 109.5 . . ? C37 C40 H40F 109.5 . . ? O5 C41 O6 126.6(4) . . ? O5 C41 C42 118.1(4) . . ? O6 C41 C42 115.3(4) . . ? C47 C42 C43 118.5(5) . . ? C47 C42 C41 122.1(4) . . ? C43 C42 C41 119.4(5) . . ? C44 C43 C42 120.7(5) . . ? C44 C43 H43 119.6 . . ? C42 C43 H43 119.6 . . ? C43 C44 C45 120.6(5) . . ? C43 C44 H44 119.7 . . ? C45 C44 H44 119.7 . . ? C46 C45 C44 118.6(5) . . ? C46 C45 C48 120.4(5) . . ? C44 C45 C48 121.0(5) . . ? C45 C46 C47 121.2(6) . . ? C45 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? C42 C47 C46 120.3(5) . . ? C42 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? O7 C48 O8 126.5(4) . . ? O7 C48 C45 117.6(5) . . ? O8 C48 C45 115.9(4) . . ? O10 C49 O9 126.5(4) . . ? O10 C49 C50 117.3(4) . . ? O9 C49 C50 116.2(4) . . ? C51 C50 C55 118.2(4) . . ? C51 C50 C49 121.4(4) . . ? C55 C50 C49 120.4(4) . . ? C50 C51 C52 121.7(5) . . ? C50 C51 H51 119.2 . . ? C52 C51 H51 119.2 . . ? C53 C52 C51 119.7(5) . . ? C53 C52 H52 120.1 . . ? C51 C52 H52 120.1 . . ? C52 C53 C54 120.7(4) . . ? C52 C53 C56 119.7(4) . . ? C54 C53 C56 119.5(4) . . ? C53 C54 C55 118.1(5) . . ? C53 C54 H54 120.9 . . ? C55 C54 H54 120.9 . . ? C50 C55 C54 121.5(4) . . ? C50 C55 H55 119.2 . . ? C54 C55 H55 119.2 . . ? O12 C56 O11 126.4(4) . . ? O12 C56 C53 118.4(4) . . ? O11 C56 C53 115.2(4) . . ? C37 C38B H38A 109.5 . . ? C37 C38B H38B 109.5 . . ? H38A C38B H38B 109.5 . . ? C37 C38B H38C 109.5 . . ? H38A C38B H38C 109.5 . . ? H38B C38B H38C 109.5 . . ? C37 C39B H39A 109.5 . . ? C37 C39B H39B 109.5 . . ? H39A C39B H39B 109.5 . . ? C37 C39B H39C 109.5 . . ? H39A C39B H39C 109.5 . . ? H39B C39B H39C 109.5 . . ? C37 C40B H40A 109.5 . . ? C37 C40B H40B 109.5 . . ? H40A C40B H40B 109.5 . . ? C37 C40B H40C 109.5 . . ? H40A C40B H40C 109.5 . . ? H40B C40B H40C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.935 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.100 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.001 -0.004 -0.001 58518.8 4283.0 2 0.783 0.067 0.092 7.1 0.3 3 0.283 0.067 0.408 7.3 1.0 4 0.217 0.067 0.592 7.2 0.2 5 0.717 0.067 0.908 7.4 0.8 _platon_squeeze_details ; ;