# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email wxt@fjirsm.ac.cn _publ_contact_author_name 'Xin-Tao Wu' loop_ _publ_author_name 'Xintao Wu' 'Chaojun Shen' 'Tianlu Sheng' 'Shengmin Hu' 'Qilong Zhu' data_a _database_code_depnum_ccdc_archive 'CCDC 807562' #TrackingRef '807562 compound 1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C192 H178 Co11 N24 O88 S24' _chemical_formula_weight 5647.25 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' 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 12.458(4) _cell_length_b 14.423(4) _cell_length_c 33.063(11) _cell_angle_alpha 80.384(9) _cell_angle_beta 83.877(11) _cell_angle_gamma 79.272(9) _cell_volume 5738(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11526 _cell_measurement_theta_min 3.0424 _cell_measurement_theta_max 27.4758 _exptl_crystal_description Prism _exptl_crystal_colour Pink _exptl_crystal_size_max 0.2500 _exptl_crystal_size_mid 0.1200 _exptl_crystal_size_min 0.0800 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2883 _exptl_absorpt_coefficient_mu 1.090 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5187 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Mercury70 _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35713 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0976 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 25.00 _reflns_number_total 18956 _reflns_number_gt 13202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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. The water oxygen O5W is too close to O24 and O43, so the distance restraints are used in the refinement as follows: dfix 2.8 0.01 o5w o24 dfix 2.8 0.01 o5w o43 The water oxygen O7W is none-positive-definite, so the Uij restraint is used in the refinement as follows: O7W 4 0.69350 -0.03166 -0.42819 11.00000 10.23557 ; _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^)+(0.1156P)^2^+13.7755P] 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 18956 _refine_ls_number_parameters 1496 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1194 _refine_ls_R_factor_gt 0.0870 _refine_ls_wR_factor_ref 0.2466 _refine_ls_wR_factor_gt 0.2144 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.052 _refine_ls_shift/su_mean 0.001 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 0.57073(7) -0.31564(6) 0.01455(3) 0.0345(2) Uani 1 1 d . . . Co2 Co 0.27452(7) -0.29609(6) 0.00446(2) 0.0334(2) Uani 1 1 d . . . Co3 Co -0.02027(8) -0.26759(6) -0.00942(3) 0.0368(2) Uani 1 1 d . . . Co4 Co 0.06088(15) 0.17617(9) -0.50920(3) 0.0843(5) Uani 1 1 d . . . Co5 Co 0.10111(16) 0.41090(8) -0.49726(3) 0.0890(6) Uani 1 1 d . . . Co6 Co 0.5000 0.0000 -0.5000 0.1148(9) Uani 1 2 d S . . C1 C 0.8679(6) -0.2713(5) -0.2120(2) 0.0382(16) Uani 1 1 d . . . C2 C 0.9102(6) -0.3767(5) -0.25661(18) 0.0390(16) Uani 1 1 d . . . C3 C 0.7624(6) -0.2622(5) -0.2639(2) 0.0404(16) Uani 1 1 d . . . C4 C 0.7857(6) -0.1582(5) -0.15214(19) 0.0388(16) Uani 1 1 d . . . C5 C 0.7346(6) -0.1855(5) -0.1132(2) 0.0391(15) Uani 1 1 d . . . H5A H 0.7622 -0.2426 -0.0972 0.047 Uiso 1 1 calc R . . C6 C 0.6420(6) -0.1260(5) -0.0987(2) 0.0412(16) Uani 1 1 d . . . C7 C 0.6014(6) -0.0418(5) -0.1232(2) 0.0421(16) Uani 1 1 d . . . H7A H 0.5387 -0.0028 -0.1138 0.051 Uiso 1 1 calc R . . C8 C 0.6529(7) -0.0145(5) -0.1616(2) 0.0486(18) Uani 1 1 d . . . H8A H 0.6253 0.0426 -0.1776 0.058 Uiso 1 1 calc R . . C9 C 0.7452(6) -0.0725(5) -0.1758(2) 0.0452(17) Uani 1 1 d . . . H9A H 0.7804 -0.0541 -0.2013 0.054 Uiso 1 1 calc R . . C10 C 0.5840(6) -0.1556(5) -0.05782(19) 0.0362(15) Uani 1 1 d . . . C11 C 0.9465(6) -0.5074(5) -0.31243(19) 0.0430(17) Uani 1 1 d . . . C12 C 0.9921(8) -0.4794(5) -0.3507(2) 0.053(2) Uani 1 1 d . . . H12A H 1.0433 -0.4388 -0.3541 0.064 Uiso 1 1 calc R . . C13 C 0.9627(8) -0.5114(5) -0.3850(2) 0.055(2) Uani 1 1 d . . . C14 C 0.8896(9) -0.5727(6) -0.3794(2) 0.068(3) Uani 1 1 d . . . H14A H 0.8697 -0.5943 -0.4020 0.082 Uiso 1 1 calc R . . C15 C 0.8458(8) -0.6025(7) -0.3413(3) 0.070(3) Uani 1 1 d . . . H15A H 0.7973 -0.6456 -0.3379 0.084 Uiso 1 1 calc R . . C16 C 0.8725(7) -0.5693(6) -0.3069(2) 0.059(2) Uani 1 1 d . . . H16A H 0.8408 -0.5886 -0.2809 0.070 Uiso 1 1 calc R . . C17 C 1.0172(11) -0.4791(6) -0.4261(2) 0.084(4) Uani 1 1 d . . . C18 C 0.6516(6) -0.2650(5) -0.3290(2) 0.0451(17) Uani 1 1 d . . . C19 C 0.7186(6) -0.2516(5) -0.3654(2) 0.0458(18) Uani 1 1 d . . . H19A H 0.7618 -0.2043 -0.3693 0.055 Uiso 1 1 calc R . . C20 C 0.7220(8) -0.3062(6) -0.3952(2) 0.054(2) Uani 1 1 d . . . C21 C 0.6568(9) -0.3784(7) -0.3895(3) 0.068(3) Uani 1 1 d . . . H21A H 0.6584 -0.4171 -0.4094 0.082 Uiso 1 1 calc R . . C22 C 0.5905(9) -0.3899(7) -0.3534(3) 0.077(3) Uani 1 1 d . . . H22A H 0.5481 -0.4378 -0.3491 0.093 Uiso 1 1 calc R . . C23 C 0.5852(7) -0.3328(7) -0.3238(3) 0.063(2) Uani 1 1 d . . . H23A H 0.5372 -0.3400 -0.3003 0.076 Uiso 1 1 calc R . . C24 C 0.7928(10) -0.2942(6) -0.4341(2) 0.071(3) Uani 1 1 d . . . C31 C 0.4448(6) -0.4151(5) 0.2493(2) 0.0424(17) Uani 1 1 d . . . C32 C 0.3445(6) -0.2738(5) 0.2565(2) 0.0440(17) Uani 1 1 d . . . C33 C 0.4725(7) -0.3408(5) 0.2998(2) 0.0463(17) Uani 1 1 d . . . C34 C 0.4010(6) -0.4971(4) 0.1849(2) 0.0385(16) Uani 1 1 d . . . C35 C 0.4394(6) -0.4659(4) 0.1447(2) 0.0374(15) Uani 1 1 d . . . H35A H 0.5092 -0.4504 0.1394 0.045 Uiso 1 1 calc R . . C36 C 0.3735(6) -0.4579(5) 0.1127(2) 0.0376(15) Uani 1 1 d . . . C37 C 0.2693(6) -0.4795(6) 0.1209(2) 0.0501(19) Uani 1 1 d . . . H37A H 0.2253 -0.4752 0.0994 0.060 Uiso 1 1 calc R . . C38 C 0.2304(7) -0.5071(6) 0.1605(2) 0.057(2) Uani 1 1 d . . . H38A H 0.1590 -0.5190 0.1658 0.068 Uiso 1 1 calc R . . C39 C 0.2960(7) -0.5175(6) 0.1927(2) 0.0512(19) Uani 1 1 d . . . H39A H 0.2696 -0.5381 0.2194 0.061 Uiso 1 1 calc R . . C40 C 0.4145(6) -0.4206(4) 0.06984(19) 0.0376(16) Uani 1 1 d . . . C41 C 0.1857(6) -0.2149(5) 0.2011(2) 0.0431(17) Uani 1 1 d . . . C42 C 0.2382(7) -0.2061(5) 0.1610(2) 0.0443(17) Uani 1 1 d . . . H42A H 0.3046 -0.1840 0.1558 0.053 Uiso 1 1 calc R . . C43 C 0.1903(6) -0.2305(5) 0.1300(2) 0.0398(16) Uani 1 1 d . . . C44 C 0.0922(7) -0.2627(6) 0.1377(2) 0.0529(19) Uani 1 1 d . . . H44A H 0.0604 -0.2799 0.1164 0.063 Uiso 1 1 calc R . . C45 C 0.0405(7) -0.2696(7) 0.1767(3) 0.061(2) Uani 1 1 d . . . H45A H -0.0269 -0.2900 0.1815 0.074 Uiso 1 1 calc R . . C46 C 0.0882(7) -0.2465(6) 0.2089(2) 0.053(2) Uani 1 1 d . . . H46A H 0.0540 -0.2524 0.2353 0.063 Uiso 1 1 calc R . . C47 C 0.2474(6) -0.2212(5) 0.0873(2) 0.0404(16) Uani 1 1 d . . . C48 C 0.6162(10) -0.4529(7) 0.3560(3) 0.075(3) Uani 1 1 d . . . C49 C 0.5901(10) -0.5031(9) 0.3943(3) 0.087(3) Uani 1 1 d . . . H49A H 0.5380 -0.4760 0.4132 0.105 Uiso 1 1 calc R . . C50 C 0.6500(14) -0.6028(9) 0.4034(4) 0.100(4) Uani 1 1 d . . . C51 C 0.7212(12) -0.6422(10) 0.3756(5) 0.105(4) Uani 1 1 d . . . H51A H 0.7557 -0.7053 0.3816 0.126 Uiso 1 1 calc R . . C52 C 0.7437(10) -0.5904(8) 0.3381(4) 0.094(4) Uani 1 1 d . . . H52A H 0.7925 -0.6186 0.3186 0.113 Uiso 1 1 calc R . . C53 C 0.6937(9) -0.4955(8) 0.3292(3) 0.075(3) Uani 1 1 d . . . H53A H 0.7136 -0.4599 0.3043 0.090 Uiso 1 1 calc R . . C54 C 0.6166(18) -0.6578(16) 0.4411(7) 0.157(7) Uiso 1 1 d . . . C61 C 0.1768(6) -0.2259(5) -0.24812(19) 0.0365(15) Uani 1 1 d . . . C62 C 0.0672(6) -0.0908(5) -0.23550(19) 0.0375(15) Uani 1 1 d . . . C63 C 0.0431(6) -0.1556(5) -0.2900(2) 0.0405(16) Uani 1 1 d . . . C64 C 0.3410(6) -0.3007(5) -0.19445(19) 0.0407(16) Uani 1 1 d . . . C65 C 0.2961(6) -0.3316(5) -0.1559(2) 0.0372(15) Uani 1 1 d . . . H65A H 0.2308 -0.3555 -0.1529 0.045 Uiso 1 1 calc R . . C66 C 0.3490(6) -0.3271(4) -0.12093(19) 0.0363(15) Uani 1 1 d . . . C67 C 0.4439(6) -0.2906(5) -0.1258(2) 0.0452(17) Uani 1 1 d . . . H67A H 0.4790 -0.2869 -0.1028 0.054 Uiso 1 1 calc R . . C68 C 0.4884(7) -0.2588(6) -0.1651(2) 0.054(2) Uani 1 1 d . . . H68A H 0.5527 -0.2334 -0.1682 0.065 Uiso 1 1 calc R . . C69 C 0.4385(6) -0.2647(5) -0.1985(2) 0.0471(18) Uani 1 1 d . . . H69A H 0.4696 -0.2446 -0.2246 0.056 Uiso 1 1 calc R . . C70 C 0.2993(6) -0.3611(5) -0.0786(2) 0.0398(16) Uani 1 1 d . . . C71 C 0.1169(6) -0.0244(5) -0.16940(19) 0.0395(16) Uani 1 1 d . . . C72 C 0.0907(6) -0.0754(4) -0.1312(2) 0.0383(15) Uani 1 1 d . . . H72A H 0.0219 -0.0927 -0.1253 0.046 Uiso 1 1 calc R . . C73 C 0.1673(6) -0.1005(4) -0.1018(2) 0.0354(15) Uani 1 1 d . . . C74 C 0.2723(7) -0.0783(6) -0.1106(2) 0.0511(19) Uani 1 1 d . . . H74A H 0.3244 -0.0968 -0.0913 0.061 Uiso 1 1 calc R . . C75 C 0.2968(7) -0.0276(7) -0.1491(2) 0.065(2) Uani 1 1 d . . . H75A H 0.3663 -0.0118 -0.1556 0.078 Uiso 1 1 calc R . . C76 C 0.2202(7) -0.0006(7) -0.1775(2) 0.062(2) Uani 1 1 d . . . H76A H 0.2382 0.0344 -0.2028 0.075 Uiso 1 1 calc R . . C77 C 0.1394(6) -0.1591(4) -0.0610(2) 0.0365(15) Uani 1 1 d . . . C78 C -0.0988(6) -0.0479(5) -0.3471(2) 0.0426(17) Uani 1 1 d . . . C79 C -0.0771(6) 0.0061(5) -0.3845(2) 0.0444(17) Uani 1 1 d . . . H79A H -0.0211 -0.0192 -0.4026 0.053 Uiso 1 1 calc R . . C80 C -0.1359(7) 0.0974(5) -0.3964(2) 0.0495(19) Uani 1 1 d . . . C81 C -0.2195(7) 0.1327(5) -0.3694(2) 0.0505(19) Uani 1 1 d . . . H81A H -0.2586 0.1940 -0.3760 0.061 Uiso 1 1 calc R . . C82 C -0.2458(7) 0.0775(5) -0.3323(2) 0.0477(18) Uani 1 1 d . . . H82A H -0.3046 0.1012 -0.3150 0.057 Uiso 1 1 calc R . . C83 C -0.1866(6) -0.0105(6) -0.3210(2) 0.0465(18) Uani 1 1 d . . . H83A H -0.2044 -0.0461 -0.2958 0.056 Uiso 1 1 calc R . . C84 C -0.1032(8) 0.1571(5) -0.4347(2) 0.057(2) Uani 1 1 d . . . C91 C 0.2592(6) 0.2339(5) -0.2587(2) 0.0457(17) Uani 1 1 d . . . C92 C 0.3547(6) 0.2363(6) -0.2061(2) 0.0470(18) Uani 1 1 d . . . C93 C 0.4087(6) 0.1266(5) -0.2472(2) 0.0426(17) Uani 1 1 d . . . C94 C 0.1518(7) 0.2145(5) -0.3249(2) 0.0478(18) Uani 1 1 d . . . C95 C 0.1649(7) 0.2514(5) -0.3655(2) 0.0509(19) Uani 1 1 d . . . H95A H 0.1750 0.3145 -0.3730 0.061 Uiso 1 1 calc R . . C96 C 0.1632(8) 0.1951(5) -0.3958(2) 0.055(2) Uani 1 1 d . . . C97 C 0.1510(7) 0.1004(6) -0.3831(2) 0.056(2) Uani 1 1 d . . . H97A H 0.1514 0.0614 -0.4029 0.067 Uiso 1 1 calc R . . C98 C 0.1385(8) 0.0641(6) -0.3433(3) 0.066(2) Uani 1 1 d . . . H98A H 0.1321 0.0002 -0.3356 0.080 Uiso 1 1 calc R . . C99 C 0.1352(7) 0.1220(6) -0.3130(2) 0.061(2) Uani 1 1 d . . . H99A H 0.1220 0.0984 -0.2854 0.073 Uiso 1 1 calc R . . C100 C 0.1683(10) 0.2348(6) -0.4396(2) 0.076(3) Uani 1 1 d . . . C101 C 0.2617(6) 0.3661(5) -0.1538(2) 0.0429(16) Uani 1 1 d . . . C102 C 0.2019(6) 0.3569(5) -0.1155(2) 0.0407(16) Uani 1 1 d . . . H10A H 0.2247 0.3063 -0.0952 0.049 Uiso 1 1 calc R . . C103 C 0.1081(5) 0.4231(5) -0.10772(19) 0.0337(14) Uani 1 1 d . . . C104 C 0.0740(6) 0.4971(5) -0.1381(2) 0.0410(16) Uani 1 1 d . . . H10B H 0.0102 0.5402 -0.1334 0.049 Uiso 1 1 calc R . . C105 C 0.1347(6) 0.5073(5) -0.1756(2) 0.0414(16) Uani 1 1 d . . . H10E H 0.1117 0.5578 -0.1960 0.050 Uiso 1 1 calc R . . C106 C 0.2293(7) 0.4434(6) -0.1832(2) 0.0491(18) Uani 1 1 d . . . H10C H 0.2711 0.4525 -0.2081 0.059 Uiso 1 1 calc R . . C107 C 0.0451(6) 0.4131(5) -0.0662(2) 0.0409(16) Uani 1 1 d . . . C108 C 0.4454(6) -0.0079(5) -0.2994(2) 0.0484(18) Uani 1 1 d . . . C109 C 0.4688(8) 0.0341(6) -0.3385(2) 0.062(2) Uani 1 1 d . . . H10D H 0.5055 0.0859 -0.3433 0.075 Uiso 1 1 calc R . . C110 C 0.4379(9) -0.0004(7) -0.3711(3) 0.073(3) Uani 1 1 d . . . C111 C 0.3856(9) -0.0801(7) -0.3638(3) 0.075(3) Uani 1 1 d . . . H11A H 0.3675 -0.1051 -0.3858 0.090 Uiso 1 1 calc R . . C112 C 0.3615(8) -0.1209(6) -0.3251(3) 0.070(3) Uani 1 1 d . . . H11B H 0.3265 -0.1738 -0.3203 0.084 Uiso 1 1 calc R . . C113 C 0.3888(7) -0.0838(6) -0.2923(3) 0.060(2) Uani 1 1 d . . . H11C H 0.3691 -0.1099 -0.2655 0.072 Uiso 1 1 calc R . . C114 C 0.4586(14) 0.0385(11) -0.4138(3) 0.125(6) Uani 1 1 d . . . N1 N 0.9374(5) -0.3453(4) -0.22400(16) 0.0410(13) Uani 1 1 d . . . N2 N 0.8240(5) -0.3391(4) -0.27788(16) 0.0400(13) Uani 1 1 d . . . N3 N 0.7793(5) -0.2268(4) -0.23053(17) 0.0435(14) Uani 1 1 d . . . N4 N 0.3645(5) -0.3469(4) 0.23552(17) 0.0421(14) Uani 1 1 d . . . N5 N 0.3966(6) -0.2661(5) 0.28921(18) 0.0513(16) Uani 1 1 d . . . N6 N 0.5016(6) -0.4172(5) 0.28197(19) 0.0521(16) Uani 1 1 d . . . N7 N 0.1509(5) -0.1577(4) -0.22407(16) 0.0396(13) Uani 1 1 d . . . N8 N 0.0082(5) -0.0856(4) -0.26807(17) 0.0429(14) Uani 1 1 d . . . N9 N 0.1240(5) -0.2298(4) -0.28169(18) 0.0475(15) Uani 1 1 d . . . N10 N 0.2666(5) 0.2752(5) -0.22630(17) 0.0499(16) Uani 1 1 d . . . N11 N 0.4297(5) 0.1606(4) -0.21433(18) 0.0461(14) Uani 1 1 d . . . N12 N 0.3257(5) 0.1587(4) -0.27080(17) 0.0410(14) Uani 1 1 d . . . O1 O 0.6357(4) -0.2210(3) -0.03313(14) 0.0421(11) Uani 1 1 d . . . O1W O -0.1624(10) -0.1343(8) 0.0904(4) 0.169(5) Uani 1 1 d . . . O2 O 0.4865(4) -0.1161(4) -0.05126(15) 0.0517(13) Uani 1 1 d . . . O2W O 0.6414(10) -0.0585(6) 0.0420(4) 0.156(5) Uani 1 1 d . . . O3 O 0.9880(7) -0.5118(4) -0.45780(15) 0.089(3) Uani 1 1 d . . . O3W O 0.7691(12) 0.0234(11) -0.0215(5) 0.194(5) Uiso 1 1 d . . . O4 O 1.0848(9) -0.4252(5) -0.42948(17) 0.114(3) Uani 1 1 d . . . O4W O 0.3323(11) 0.6117(10) -0.5518(4) 0.168(4) Uiso 1 1 d . . . O5 O 0.8460(7) -0.2257(5) -0.44021(18) 0.095(3) Uani 1 1 d . . . O6 O 0.7996(7) -0.3560(5) -0.45721(17) 0.091(2) Uani 1 1 d . . . O5W O 0.4997(7) 0.2374(5) -0.4785(2) 0.047(2) Uiso 0.60 1 d PD A 1 O6W O 0.4485(13) 0.3089(11) -0.4574(5) 0.071(4) Uiso 0.40 1 d P B 2 O7 O 0.3511(4) -0.4153(3) 0.04113(14) 0.0415(11) Uani 1 1 d . . . O7W O 0.6938(15) -0.0317(14) -0.4283(6) 0.236 Uiso 1 1 d . . . O8 O 0.5069(4) -0.3986(4) 0.06477(15) 0.0483(12) Uani 1 1 d . . . O9 O 0.2012(4) -0.2451(4) 0.05837(14) 0.0435(11) Uani 1 1 d . . . O10 O 0.3357(5) -0.1931(4) 0.08142(15) 0.0558(14) Uani 1 1 d . . . O11 O 0.6789(14) -0.7383(13) 0.4516(5) 0.210(6) Uiso 1 1 d . . . O12 O 0.5308(10) -0.6158(9) 0.4649(4) 0.155(4) Uiso 1 1 d . . . H12B H 0.5134 -0.6554 0.4841 0.233 Uiso 1 1 calc R . . O13 O 0.3478(4) -0.3499(4) -0.04859(14) 0.0503(13) Uani 1 1 d . . . O14 O 0.2149(5) -0.3978(4) -0.07484(14) 0.0549(14) Uani 1 1 d . . . O15 O 0.2065(4) -0.1742(4) -0.03361(15) 0.0507(13) Uani 1 1 d . . . O16 O 0.0498(4) -0.1881(4) -0.05754(15) 0.0499(13) Uani 1 1 d . . . O17 O -0.0443(7) 0.1164(4) -0.46234(17) 0.081(2) Uani 1 1 d . . . O18 O -0.1357(6) 0.2452(4) -0.43831(18) 0.079(2) Uani 1 1 d . . . O19 O 0.1682(8) 0.1793(4) -0.46609(17) 0.095(3) Uani 1 1 d . . . O20 O 0.1703(9) 0.3223(4) -0.44865(17) 0.108(3) Uani 1 1 d . . . O21 O 0.0906(4) 0.3537(4) -0.03779(15) 0.0469(12) Uani 1 1 d . . . O22 O -0.0483(4) 0.4641(4) -0.06247(15) 0.0456(12) Uani 1 1 d . . . O23 O 0.4477(10) -0.0041(9) -0.4418(3) 0.153(5) Uani 1 1 d . . . O24 O 0.5124(12) 0.0979(8) -0.4169(2) 0.187(6) Uani 1 1 d D . . O31 O 0.7232(4) -0.4056(3) 0.02242(16) 0.0478(12) Uani 1 1 d . . . O32 O 0.5547(4) -0.3975(4) -0.02869(16) 0.0504(13) Uani 1 1 d . . . O33 O 0.4092(4) -0.2306(3) 0.00853(13) 0.0368(10) Uani 1 1 d . . . O34 O 0.5909(5) -0.2289(4) 0.05745(16) 0.0554(14) Uani 1 1 d . . . O35 O 0.1373(4) -0.3613(3) -0.00051(13) 0.0367(10) Uani 1 1 d . . . O36 O 0.0012(4) -0.1808(4) 0.03309(17) 0.0570(14) Uani 1 1 d . . . O37 O -0.1708(4) -0.1807(4) -0.01742(19) 0.0595(14) Uani 1 1 d . . . O38 O -0.0450(5) -0.3458(4) -0.05656(16) 0.0563(14) Uani 1 1 d . . . O39 O -0.0176(7) 0.3190(4) -0.49951(16) 0.093(3) Uani 1 1 d . . . O40 O 0.1331(8) 0.0356(5) -0.5167(2) 0.108(3) Uani 1 1 d . . . O41 O -0.0564(9) 0.1804(6) -0.5530(2) 0.114(3) Uani 1 1 d . . . O42 O 0.2234(10) 0.4947(6) -0.4939(2) 0.131(4) Uani 1 1 d . . . O43 O 0.6276(8) 0.0749(7) -0.4940(3) 0.138(4) Uani 1 1 d D . . O44 O 0.3859(9) 0.1343(9) -0.5109(3) 0.148(4) Uani 1 1 d . . . S1 S 0.90452(16) -0.23642(13) -0.16762(5) 0.0448(4) Uani 1 1 d . . . S2 S 0.99797(18) -0.48039(14) -0.26839(5) 0.0505(5) Uani 1 1 d . . . S3 S 0.65142(16) -0.19813(14) -0.28905(5) 0.0468(4) Uani 1 1 d . . . S4 S 0.48907(17) -0.51547(13) 0.22462(5) 0.0478(5) Uani 1 1 d . . . S5 S 0.2411(2) -0.17743(14) 0.24229(6) 0.0554(5) Uani 1 1 d . . . S6 S 0.5406(2) -0.33351(18) 0.34369(7) 0.0685(6) Uani 1 1 d . . . S7 S 0.28521(17) -0.31979(13) -0.23926(5) 0.0457(4) Uani 1 1 d . . . S8 S 0.02214(16) 0.00346(12) -0.20730(5) 0.0436(4) Uani 1 1 d . . . S9 S -0.01885(18) -0.16246(13) -0.33478(6) 0.0488(5) Uani 1 1 d . . . S10 S 0.14782(17) 0.29079(15) -0.28710(6) 0.0533(5) Uani 1 1 d . . . S11 S 0.38081(17) 0.28082(16) -0.16197(6) 0.0564(5) Uani 1 1 d . . . S12 S 0.50128(18) 0.02306(14) -0.25738(6) 0.0542(5) 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 Co1 0.0347(5) 0.0367(5) 0.0317(4) -0.0037(4) -0.0020(4) -0.0066(4) Co2 0.0348(5) 0.0363(5) 0.0285(4) -0.0024(4) -0.0021(4) -0.0067(4) Co3 0.0372(6) 0.0373(5) 0.0348(5) 0.0011(4) -0.0040(4) -0.0084(4) Co4 0.1733(15) 0.0548(7) 0.0381(6) -0.0215(5) 0.0353(7) -0.0656(9) Co5 0.2069(18) 0.0469(7) 0.0255(5) -0.0070(5) 0.0070(7) -0.0610(9) Co6 0.142(2) 0.120(2) 0.0813(15) -0.0144(14) -0.0010(15) -0.0232(18) C1 0.047(4) 0.033(3) 0.033(3) -0.005(3) 0.002(3) -0.003(3) C2 0.053(5) 0.039(4) 0.024(3) -0.009(3) 0.001(3) -0.003(3) C3 0.047(4) 0.034(3) 0.037(3) -0.005(3) 0.009(3) -0.005(3) C4 0.045(4) 0.042(4) 0.029(3) -0.009(3) 0.001(3) -0.004(3) C5 0.041(4) 0.034(3) 0.042(4) -0.007(3) -0.001(3) -0.006(3) C6 0.050(5) 0.041(4) 0.035(3) -0.008(3) -0.003(3) -0.013(3) C7 0.047(4) 0.033(4) 0.044(4) 0.000(3) 0.001(3) -0.010(3) C8 0.060(5) 0.040(4) 0.041(4) 0.005(3) -0.002(4) -0.009(4) C9 0.057(5) 0.042(4) 0.035(3) -0.005(3) 0.003(3) -0.008(4) C10 0.039(4) 0.036(3) 0.034(3) -0.001(3) -0.004(3) -0.008(3) C11 0.061(5) 0.037(4) 0.029(3) -0.006(3) -0.008(3) 0.001(3) C12 0.098(7) 0.038(4) 0.028(3) -0.008(3) -0.007(4) -0.018(4) C13 0.112(7) 0.032(4) 0.024(3) -0.005(3) -0.008(4) -0.020(4) C14 0.119(8) 0.062(5) 0.032(4) -0.010(4) -0.011(4) -0.030(5) C15 0.082(7) 0.075(6) 0.062(5) -0.012(5) 0.011(5) -0.042(5) C16 0.073(6) 0.067(5) 0.033(4) -0.002(4) 0.003(4) -0.014(5) C17 0.193(12) 0.044(5) 0.026(4) -0.005(3) 0.001(5) -0.054(6) C18 0.044(4) 0.049(4) 0.040(4) -0.001(3) -0.004(3) -0.008(3) C19 0.060(5) 0.049(4) 0.031(3) 0.003(3) -0.005(3) -0.022(4) C20 0.089(6) 0.047(4) 0.030(3) 0.005(3) -0.009(4) -0.025(4) C21 0.103(8) 0.063(5) 0.048(5) 0.000(4) -0.021(5) -0.039(5) C22 0.098(8) 0.083(7) 0.068(6) -0.002(5) -0.007(5) -0.065(6) C23 0.062(6) 0.074(6) 0.055(5) -0.003(4) 0.000(4) -0.029(5) C24 0.136(9) 0.044(4) 0.041(4) -0.008(4) 0.011(5) -0.039(5) C31 0.052(5) 0.043(4) 0.031(3) -0.001(3) 0.000(3) -0.012(4) C32 0.059(5) 0.042(4) 0.030(3) -0.002(3) 0.003(3) -0.011(3) C33 0.053(5) 0.047(4) 0.041(4) -0.007(3) -0.008(3) -0.009(4) C34 0.047(4) 0.029(3) 0.036(3) -0.004(3) -0.011(3) 0.006(3) C35 0.039(4) 0.033(3) 0.040(4) -0.003(3) -0.005(3) -0.005(3) C36 0.045(4) 0.032(3) 0.037(3) -0.004(3) -0.004(3) -0.009(3) C37 0.047(5) 0.066(5) 0.040(4) -0.001(3) -0.004(3) -0.023(4) C38 0.049(5) 0.069(5) 0.050(4) 0.011(4) -0.001(4) -0.022(4) C39 0.055(5) 0.060(5) 0.036(4) 0.008(3) -0.002(3) -0.018(4) C40 0.052(5) 0.025(3) 0.033(3) 0.002(3) -0.004(3) -0.006(3) C41 0.054(5) 0.032(3) 0.036(3) -0.004(3) -0.002(3) 0.010(3) C42 0.054(5) 0.046(4) 0.032(3) -0.011(3) 0.001(3) -0.006(3) C43 0.046(4) 0.036(3) 0.036(3) -0.007(3) -0.002(3) -0.003(3) C44 0.053(5) 0.062(5) 0.045(4) -0.010(4) 0.002(4) -0.016(4) C45 0.054(5) 0.077(6) 0.053(5) 0.000(4) 0.003(4) -0.022(5) C46 0.057(5) 0.056(5) 0.040(4) -0.012(3) 0.012(4) -0.003(4) C47 0.046(5) 0.042(4) 0.034(3) -0.012(3) 0.004(3) -0.009(3) C48 0.103(8) 0.080(6) 0.053(5) 0.007(5) -0.034(5) -0.045(6) C49 0.116(9) 0.106(9) 0.051(5) 0.002(5) -0.031(6) -0.045(7) C50 0.165(13) 0.081(8) 0.059(6) 0.019(6) -0.052(8) -0.034(8) C51 0.126(12) 0.096(9) 0.093(9) 0.000(8) -0.040(8) -0.015(8) C52 0.092(9) 0.081(8) 0.115(10) -0.016(7) -0.051(7) -0.004(7) C53 0.072(7) 0.079(7) 0.076(6) -0.008(5) -0.015(5) -0.012(6) C61 0.039(4) 0.034(3) 0.034(3) -0.001(3) 0.002(3) -0.006(3) C62 0.043(4) 0.040(4) 0.026(3) 0.004(3) -0.002(3) -0.009(3) C63 0.046(4) 0.039(4) 0.036(3) 0.003(3) -0.005(3) -0.014(3) C64 0.048(5) 0.036(4) 0.031(3) 0.001(3) -0.002(3) 0.004(3) C65 0.039(4) 0.034(3) 0.038(3) -0.005(3) -0.005(3) -0.001(3) C66 0.043(4) 0.032(3) 0.032(3) -0.003(3) -0.005(3) -0.003(3) C67 0.049(5) 0.049(4) 0.039(4) -0.010(3) -0.008(3) -0.008(4) C68 0.052(5) 0.061(5) 0.052(4) -0.001(4) 0.000(4) -0.025(4) C69 0.053(5) 0.037(4) 0.044(4) 0.007(3) 0.002(3) -0.007(3) C70 0.051(5) 0.034(3) 0.033(3) -0.004(3) -0.004(3) -0.004(3) C71 0.051(5) 0.034(3) 0.034(3) -0.001(3) -0.006(3) -0.011(3) C72 0.045(4) 0.027(3) 0.040(4) 0.005(3) -0.010(3) -0.005(3) C73 0.040(4) 0.027(3) 0.039(3) -0.005(3) -0.007(3) -0.005(3) C74 0.051(5) 0.055(5) 0.050(4) -0.001(4) -0.006(4) -0.020(4) C75 0.053(5) 0.092(7) 0.051(5) 0.014(4) -0.001(4) -0.039(5) C76 0.070(6) 0.077(6) 0.039(4) 0.011(4) -0.001(4) -0.030(5) C77 0.043(4) 0.029(3) 0.036(3) 0.003(3) -0.006(3) -0.006(3) C78 0.051(5) 0.042(4) 0.039(4) 0.003(3) -0.011(3) -0.022(3) C79 0.060(5) 0.044(4) 0.033(3) -0.011(3) 0.008(3) -0.019(4) C80 0.072(6) 0.043(4) 0.033(3) -0.005(3) 0.002(4) -0.012(4) C81 0.067(5) 0.040(4) 0.043(4) -0.003(3) -0.006(4) -0.007(4) C82 0.053(5) 0.052(4) 0.037(4) -0.008(3) 0.005(3) -0.008(4) C83 0.052(5) 0.059(5) 0.032(3) 0.001(3) 0.000(3) -0.025(4) C84 0.098(7) 0.042(4) 0.034(4) -0.009(3) 0.005(4) -0.020(4) C91 0.042(4) 0.051(4) 0.037(4) -0.001(3) 0.005(3) -0.001(3) C92 0.045(5) 0.055(4) 0.034(4) 0.002(3) 0.006(3) -0.003(4) C93 0.041(4) 0.037(4) 0.042(4) 0.003(3) 0.006(3) -0.001(3) C94 0.052(5) 0.048(4) 0.039(4) 0.000(3) -0.009(3) -0.001(4) C95 0.075(6) 0.040(4) 0.035(4) 0.002(3) -0.001(4) -0.012(4) C96 0.086(6) 0.038(4) 0.042(4) -0.006(3) 0.007(4) -0.019(4) C97 0.074(6) 0.045(4) 0.052(4) -0.003(4) -0.010(4) -0.016(4) C98 0.080(7) 0.050(5) 0.071(6) 0.016(4) -0.018(5) -0.032(5) C99 0.071(6) 0.072(6) 0.040(4) 0.014(4) -0.010(4) -0.030(5) C100 0.148(10) 0.046(5) 0.038(4) -0.013(4) 0.014(5) -0.038(5) C101 0.042(4) 0.046(4) 0.039(4) -0.009(3) -0.004(3) -0.001(3) C102 0.046(4) 0.042(4) 0.033(3) 0.000(3) -0.008(3) -0.006(3) C103 0.030(4) 0.038(3) 0.034(3) -0.001(3) -0.005(3) -0.009(3) C104 0.035(4) 0.044(4) 0.045(4) -0.005(3) -0.004(3) -0.011(3) C105 0.046(5) 0.039(4) 0.036(3) 0.003(3) -0.010(3) -0.004(3) C106 0.052(5) 0.063(5) 0.035(4) -0.006(3) -0.001(3) -0.017(4) C107 0.049(5) 0.033(3) 0.043(4) 0.001(3) -0.006(3) -0.017(3) C108 0.045(5) 0.040(4) 0.056(4) -0.007(3) -0.008(4) 0.008(3) C109 0.083(7) 0.057(5) 0.049(5) -0.008(4) 0.003(4) -0.021(5) C110 0.090(7) 0.064(6) 0.061(5) -0.008(4) 0.000(5) -0.009(5) C111 0.081(7) 0.079(7) 0.074(6) -0.025(5) -0.004(5) -0.027(6) C112 0.084(7) 0.048(5) 0.079(6) -0.003(4) -0.006(5) -0.020(5) C113 0.058(6) 0.053(5) 0.067(5) 0.005(4) -0.008(4) -0.016(4) C114 0.193(15) 0.163(13) 0.054(6) -0.029(7) 0.031(7) -0.136(12) N1 0.044(4) 0.045(3) 0.033(3) -0.008(2) 0.003(3) -0.005(3) N2 0.046(4) 0.045(3) 0.028(3) -0.006(2) 0.001(3) -0.005(3) N3 0.050(4) 0.046(3) 0.033(3) -0.009(3) -0.002(3) -0.001(3) N4 0.048(4) 0.041(3) 0.036(3) -0.010(3) -0.004(3) 0.001(3) N5 0.069(5) 0.049(4) 0.038(3) -0.012(3) -0.009(3) -0.010(3) N6 0.059(4) 0.055(4) 0.043(3) -0.007(3) -0.010(3) -0.010(3) N7 0.040(4) 0.039(3) 0.034(3) 0.002(2) -0.008(2) 0.003(3) N8 0.052(4) 0.037(3) 0.037(3) -0.002(2) -0.006(3) -0.001(3) N9 0.056(4) 0.043(3) 0.041(3) -0.003(3) -0.008(3) -0.002(3) N10 0.055(4) 0.056(4) 0.034(3) -0.012(3) -0.002(3) 0.008(3) N11 0.041(4) 0.052(4) 0.042(3) -0.007(3) -0.001(3) -0.003(3) N12 0.042(4) 0.037(3) 0.037(3) 0.000(2) 0.004(3) 0.000(3) O1 0.042(3) 0.040(3) 0.041(3) 0.004(2) -0.002(2) -0.009(2) O1W 0.154(10) 0.131(9) 0.222(13) -0.068(9) 0.040(9) -0.020(7) O2 0.044(3) 0.051(3) 0.050(3) 0.006(2) 0.008(2) -0.003(3) O2W 0.186(10) 0.069(5) 0.207(11) -0.052(6) 0.086(9) -0.035(6) O3 0.210(8) 0.044(3) 0.024(2) -0.005(2) -0.003(4) -0.054(4) O4 0.241(10) 0.095(5) 0.035(3) -0.018(3) 0.023(4) -0.110(6) O5 0.181(8) 0.073(4) 0.047(3) -0.027(3) 0.042(4) -0.073(5) O6 0.180(8) 0.066(4) 0.041(3) -0.020(3) 0.005(4) -0.056(5) O7 0.054(3) 0.034(2) 0.035(2) -0.0035(19) -0.007(2) -0.006(2) O8 0.042(3) 0.055(3) 0.047(3) 0.002(2) 0.000(2) -0.015(3) O9 0.039(3) 0.057(3) 0.036(2) -0.014(2) -0.002(2) -0.006(2) O10 0.060(4) 0.081(4) 0.037(3) -0.020(3) 0.008(2) -0.034(3) O13 0.041(3) 0.081(4) 0.032(2) -0.016(2) -0.006(2) -0.010(3) O14 0.060(4) 0.079(4) 0.034(2) -0.009(2) 0.000(2) -0.037(3) O15 0.060(4) 0.045(3) 0.045(3) 0.010(2) -0.013(3) -0.013(3) O16 0.049(3) 0.050(3) 0.046(3) 0.015(2) -0.008(2) -0.014(3) O17 0.159(7) 0.047(3) 0.044(3) -0.019(3) 0.034(4) -0.048(4) O18 0.137(6) 0.038(3) 0.054(3) -0.002(3) 0.024(4) -0.018(3) O19 0.197(8) 0.060(4) 0.041(3) -0.018(3) 0.016(4) -0.058(5) O20 0.251(10) 0.046(3) 0.040(3) -0.002(3) -0.006(4) -0.063(5) O21 0.038(3) 0.053(3) 0.044(3) 0.008(2) -0.002(2) -0.008(2) O22 0.036(3) 0.046(3) 0.050(3) 0.000(2) 0.002(2) -0.003(2) O23 0.232(12) 0.201(11) 0.070(5) -0.054(6) 0.033(6) -0.144(10) O24 0.278(15) 0.273(15) 0.062(5) -0.065(7) 0.049(7) -0.183(14) O31 0.035(3) 0.045(3) 0.058(3) 0.001(2) -0.007(2) -0.002(2) O32 0.048(3) 0.048(3) 0.060(3) -0.025(2) -0.004(2) -0.008(2) O33 0.033(3) 0.039(2) 0.040(2) -0.005(2) -0.002(2) -0.010(2) O34 0.068(4) 0.056(3) 0.048(3) -0.018(2) -0.016(3) -0.008(3) O35 0.031(3) 0.038(2) 0.041(2) -0.0039(19) -0.001(2) -0.010(2) O36 0.054(3) 0.057(3) 0.065(3) -0.026(3) -0.008(3) -0.005(3) O37 0.046(3) 0.051(3) 0.080(4) -0.005(3) -0.016(3) -0.002(3) O38 0.075(4) 0.047(3) 0.051(3) -0.008(2) -0.010(3) -0.018(3) O39 0.201(8) 0.049(3) 0.036(3) -0.008(2) 0.028(4) -0.060(4) O40 0.193(9) 0.060(4) 0.084(5) -0.041(4) 0.056(5) -0.068(5) O41 0.202(9) 0.107(6) 0.053(4) -0.030(4) 0.025(5) -0.079(6) O42 0.268(12) 0.090(5) 0.065(4) -0.035(4) 0.031(6) -0.110(7) O43 0.139(9) 0.171(10) 0.093(6) 0.012(6) -0.006(6) -0.027(7) O44 0.131(8) 0.195(11) 0.106(7) -0.001(7) -0.031(6) -0.004(8) S1 0.0502(11) 0.0499(10) 0.0347(9) -0.0153(8) -0.0014(8) -0.0026(9) S2 0.0646(13) 0.0496(11) 0.0321(9) -0.0150(8) -0.0098(8) 0.0145(9) S3 0.0476(12) 0.0502(10) 0.0377(9) -0.0057(8) -0.0018(8) 0.0025(9) S4 0.0587(13) 0.0427(10) 0.0373(9) -0.0055(7) -0.0125(8) 0.0078(9) S5 0.0831(16) 0.0429(10) 0.0358(9) -0.0123(8) -0.0073(9) 0.0076(10) S6 0.0897(18) 0.0736(15) 0.0486(11) -0.0115(10) -0.0220(11) -0.0191(13) S7 0.0560(12) 0.0418(10) 0.0338(8) -0.0051(7) -0.0052(8) 0.0058(8) S8 0.0554(12) 0.0361(9) 0.0360(9) -0.0018(7) -0.0108(8) 0.0016(8) S9 0.0659(14) 0.0405(10) 0.0411(9) -0.0053(8) -0.0145(9) -0.0066(9) S10 0.0541(13) 0.0605(12) 0.0373(9) -0.0094(8) -0.0060(8) 0.0143(10) S11 0.0477(12) 0.0724(14) 0.0443(10) -0.0160(9) -0.0071(9) 0.0103(10) S12 0.0528(13) 0.0492(11) 0.0554(11) -0.0109(9) -0.0089(9) 0.0100(9) _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 O32 2.047(5) . ? Co1 O8 2.057(5) . ? Co1 O1 2.103(4) . ? Co1 O34 2.104(5) . ? Co1 O31 2.105(5) . ? Co1 O33 2.163(5) . ? Co2 O7 2.068(5) . ? Co2 O15 2.080(5) . ? Co2 O13 2.089(5) . ? Co2 O9 2.096(5) . ? Co2 O33 2.099(4) . ? Co2 O35 2.132(4) . ? Co3 O16 2.019(5) . ? Co3 O21 2.052(5) 2 ? Co3 O37 2.069(5) . ? Co3 O36 2.099(5) . ? Co3 O38 2.149(5) . ? Co3 O35 2.184(5) . ? Co4 O5 2.037(6) 2_654 ? Co4 O19 2.067(8) . ? Co4 O17 2.098(6) . ? Co4 O40 2.103(7) . ? Co4 O41 2.151(9) . ? Co4 O39 2.169(7) . ? Co5 O6 2.015(7) 2_654 ? Co5 O20 2.039(7) . ? Co5 O3 2.107(7) 1_465 ? Co5 O42 2.136(9) . ? Co5 O3 2.141(7) 2_654 ? Co5 O39 2.176(7) . ? Co6 O23 1.961(8) 2_654 ? Co6 O23 1.961(8) . ? Co6 O43 2.125(11) . ? Co6 O43 2.125(11) 2_654 ? Co6 O44 2.181(12) 2_654 ? Co6 O44 2.181(12) . ? C1 N3 1.324(9) . ? C1 N1 1.332(9) . ? C1 S1 1.757(7) . ? C2 N2 1.327(9) . ? C2 N1 1.334(8) . ? C2 S2 1.754(7) . ? C3 N3 1.343(9) . ? C3 N2 1.345(9) . ? C3 S3 1.723(8) . ? C4 C9 1.386(10) . ? C4 C5 1.403(9) . ? C4 S1 1.771(7) . ? C5 C6 1.395(10) . ? C5 H5A 0.9300 . ? C6 C7 1.384(10) . ? C6 C10 1.499(9) . ? C7 C8 1.390(10) . ? C7 H7A 0.9300 . ? C8 C9 1.379(10) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? C10 O2 1.255(8) . ? C10 O1 1.265(8) . ? C11 C12 1.359(10) . ? C11 C16 1.377(11) . ? C11 S2 1.779(7) . ? C12 C13 1.398(10) . ? C12 H12A 0.9300 . ? C13 C14 1.362(12) . ? C13 C17 1.495(11) . ? C14 C15 1.352(12) . ? C14 H14A 0.9300 . ? C15 C16 1.398(12) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 O4 1.234(12) . ? C17 O3 1.328(10) . ? C18 C23 1.373(11) . ? C18 C19 1.398(10) . ? C18 S3 1.760(8) . ? C19 C20 1.353(10) . ? C19 H19A 0.9300 . ? C20 C21 1.413(11) . ? C20 C24 1.483(11) . ? C21 C22 1.380(13) . ? C21 H21A 0.9300 . ? C22 C23 1.371(13) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 O6 1.254(10) . ? C24 O5 1.267(10) . ? C31 N4 1.325(9) . ? C31 N6 1.346(9) . ? C31 S4 1.752(7) . ? C32 N4 1.327(9) . ? C32 N5 1.350(9) . ? C32 S5 1.748(8) . ? C33 N6 1.310(10) . ? C33 N5 1.320(10) . ? C33 S6 1.784(7) . ? C34 C39 1.382(10) . ? C34 C35 1.392(9) . ? C34 S4 1.756(7) . ? C35 C36 1.386(9) . ? C35 H35A 0.9300 . ? C36 C37 1.379(10) . ? C36 C40 1.500(9) . ? C37 C38 1.368(10) . ? C37 H37A 0.9300 . ? C38 C39 1.382(11) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 O8 1.238(8) . ? C40 O7 1.282(8) . ? C41 C46 1.360(11) . ? C41 C42 1.409(9) . ? C41 S5 1.791(8) . ? C42 C43 1.364(10) . ? C42 H42A 0.9300 . ? C43 C44 1.371(10) . ? C43 C47 1.508(9) . ? C44 C45 1.375(11) . ? C44 H44A 0.9300 . ? C45 C46 1.387(12) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 O10 1.228(8) . ? C47 O9 1.291(8) . ? C48 C53 1.369(15) . ? C48 C49 1.387(13) . ? C48 S6 1.806(12) . ? C49 C50 1.491(18) . ? C49 H49A 0.9300 . ? C50 C51 1.330(19) . ? C50 C54 1.43(2) . ? C51 C52 1.366(17) . ? C51 H51A 0.9300 . ? C52 C53 1.392(15) . ? C52 H52A 0.9300 . ? C53 H53A 0.9300 . ? C54 O11 1.29(2) . ? C54 O12 1.37(2) . ? C61 N7 1.340(9) . ? C61 N9 1.363(9) . ? C61 S7 1.736(7) . ? C62 N7 1.322(9) . ? C62 N8 1.351(9) . ? C62 S8 1.750(7) . ? C63 N8 1.323(9) . ? C63 N9 1.340(9) . ? C63 S9 1.765(7) . ? C64 C65 1.373(9) . ? C64 C69 1.393(10) . ? C64 S7 1.783(7) . ? C65 C66 1.407(9) . ? C65 H65A 0.9300 . ? C66 C67 1.366(10) . ? C66 C70 1.509(9) . ? C67 C68 1.395(10) . ? C67 H67A 0.9300 . ? C68 C69 1.347(11) . ? C68 H68A 0.9300 . ? C69 H69A 0.9300 . ? C70 O14 1.249(8) . ? C70 O13 1.263(8) . ? C71 C76 1.381(11) . ? C71 C72 1.391(9) . ? C71 S8 1.759(7) . ? C72 C73 1.393(9) . ? C72 H72A 0.9300 . ? C73 C74 1.393(10) . ? C73 C77 1.510(9) . ? C74 C75 1.391(11) . ? C74 H74A 0.9300 . ? C75 C76 1.370(12) . ? C75 H75A 0.9300 . ? C76 H76A 0.9300 . ? C77 O16 1.250(8) . ? C77 O15 1.263(8) . ? C78 C79 1.376(9) . ? C78 C83 1.403(11) . ? C78 S9 1.772(8) . ? C79 C80 1.398(11) . ? C79 H79A 0.9300 . ? C80 C81 1.378(11) . ? C80 C84 1.473(10) . ? C81 C82 1.388(10) . ? C81 H81A 0.9300 . ? C82 C83 1.358(11) . ? C82 H82A 0.9300 . ? C83 H83A 0.9300 . ? C84 O18 1.249(9) . ? C84 O17 1.262(9) . ? C91 N12 1.328(9) . ? C91 N10 1.329(9) . ? C91 S10 1.753(8) . ? C92 N10 1.329(10) . ? C92 N11 1.344(10) . ? C92 S11 1.773(8) . ? C93 N12 1.328(9) . ? C93 N11 1.334(9) . ? C93 S12 1.765(7) . ? C94 C95 1.363(10) . ? C94 C99 1.373(11) . ? C94 S10 1.791(8) . ? C95 C96 1.396(10) . ? C95 H95A 0.9300 . ? C96 C97 1.391(10) . ? C96 C100 1.464(11) . ? C97 C98 1.339(12) . ? C97 H97A 0.9300 . ? C98 C99 1.398(13) . ? C98 H98A 0.9300 . ? C99 H99A 0.9300 . ? C100 O20 1.253(10) . ? C100 O19 1.282(9) . ? C101 C106 1.379(10) . ? C101 C102 1.399(10) . ? C101 S11 1.770(7) . ? C102 C103 1.395(10) . ? C102 H10A 0.9300 . ? C103 C104 1.376(9) . ? C103 C107 1.506(9) . ? C104 C105 1.383(10) . ? C104 H10B 0.9300 . ? C105 C106 1.382(11) . ? C105 H10E 0.9300 . ? C106 H10C 0.9300 . ? C107 O22 1.262(9) . ? C107 O21 1.265(8) . ? C108 C109 1.360(11) . ? C108 C113 1.384(11) . ? C108 S12 1.774(8) . ? C109 C110 1.376(13) . ? C109 H10D 0.9300 . ? C110 C111 1.399(13) . ? C110 C114 1.443(14) . ? C111 C112 1.344(13) . ? C111 H11A 0.9300 . ? C112 C113 1.383(13) . ? C112 H11B 0.9300 . ? C113 H11C 0.9300 . ? C114 O24 1.168(13) . ? C114 O23 1.225(13) . ? O3 Co5 2.107(7) 1_645 ? O3 Co5 2.141(7) 2_654 ? O5 Co4 2.037(6) 2_654 ? O6 Co5 2.015(7) 2_654 ? O12 H12B 0.8200 . ? O21 Co3 2.052(5) 2 ? 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 O32 Co1 O8 97.4(2) . . ? O32 Co1 O1 88.0(2) . . ? O8 Co1 O1 174.5(2) . . ? O32 Co1 O34 177.9(2) . . ? O8 Co1 O34 84.6(2) . . ? O1 Co1 O34 90.0(2) . . ? O32 Co1 O31 85.0(2) . . ? O8 Co1 O31 88.1(2) . . ? O1 Co1 O31 93.28(19) . . ? O34 Co1 O31 94.6(2) . . ? O32 Co1 O33 93.97(19) . . ? O8 Co1 O33 88.59(19) . . ? O1 Co1 O33 90.18(18) . . ? O34 Co1 O33 86.5(2) . . ? O31 Co1 O33 176.36(18) . . ? O7 Co2 O15 176.6(2) . . ? O7 Co2 O13 90.9(2) . . ? O15 Co2 O13 87.7(2) . . ? O7 Co2 O9 88.05(19) . . ? O15 Co2 O9 93.4(2) . . ? O13 Co2 O9 178.8(2) . . ? O7 Co2 O33 87.95(18) . . ? O15 Co2 O33 89.06(19) . . ? O13 Co2 O33 91.46(18) . . ? O9 Co2 O33 89.04(18) . . ? O7 Co2 O35 92.78(18) . . ? O15 Co2 O35 90.19(19) . . ? O13 Co2 O35 88.15(18) . . ? O9 Co2 O35 91.37(18) . . ? O33 Co2 O35 179.17(18) . . ? O16 Co3 O21 177.2(2) . 2 ? O16 Co3 O37 90.9(2) . . ? O21 Co3 O37 90.1(2) 2 . ? O16 Co3 O36 93.9(2) . . ? O21 Co3 O36 88.8(2) 2 . ? O37 Co3 O36 86.4(2) . . ? O16 Co3 O38 82.4(2) . . ? O21 Co3 O38 95.0(2) 2 . ? O37 Co3 O38 90.8(2) . . ? O36 Co3 O38 175.2(2) . . ? O16 Co3 O35 89.93(19) . . ? O21 Co3 O35 89.09(18) 2 . ? O37 Co3 O35 179.1(2) . . ? O36 Co3 O35 93.95(19) . . ? O38 Co3 O35 88.9(2) . . ? O5 Co4 O19 97.1(3) 2_654 . ? O5 Co4 O17 172.5(3) 2_654 . ? O19 Co4 O17 89.7(3) . . ? O5 Co4 O40 89.5(3) 2_654 . ? O19 Co4 O40 91.6(3) . . ? O17 Co4 O40 87.0(2) . . ? O5 Co4 O41 83.7(3) 2_654 . ? O19 Co4 O41 176.7(3) . . ? O17 Co4 O41 89.7(3) . . ? O40 Co4 O41 91.6(4) . . ? O5 Co4 O39 92.7(3) 2_654 . ? O19 Co4 O39 88.3(3) . . ? O17 Co4 O39 90.8(2) . . ? O40 Co4 O39 177.8(2) . . ? O41 Co4 O39 88.5(3) . . ? O6 Co5 O20 98.1(3) 2_654 . ? O6 Co5 O3 169.9(3) 2_654 1_465 ? O20 Co5 O3 91.7(3) . 1_465 ? O6 Co5 O42 86.4(3) 2_654 . ? O20 Co5 O42 85.4(4) . . ? O3 Co5 O42 92.3(3) 1_465 . ? O6 Co5 O3 89.7(3) 2_654 2_654 ? O20 Co5 O3 172.1(3) . 2_654 ? O3 Co5 O3 80.5(2) 1_465 2_654 ? O42 Co5 O3 95.8(3) . 2_654 ? O6 Co5 O39 92.4(3) 2_654 . ? O20 Co5 O39 92.1(3) . . ? O3 Co5 O39 89.4(3) 1_465 . ? O42 Co5 O39 177.0(4) . . ? O3 Co5 O39 86.9(3) 2_654 . ? O23 Co6 O23 180 2_654 . ? O23 Co6 O43 87.1(4) 2_654 . ? O23 Co6 O43 92.9(4) . . ? O23 Co6 O43 92.9(4) 2_654 2_654 ? O23 Co6 O43 87.1(4) . 2_654 ? O43 Co6 O43 180 . 2_654 ? O23 Co6 O44 86.5(5) 2_654 2_654 ? O23 Co6 O44 93.5(5) . 2_654 ? O43 Co6 O44 89.5(4) . 2_654 ? O43 Co6 O44 90.5(4) 2_654 2_654 ? O23 Co6 O44 93.5(5) 2_654 . ? O23 Co6 O44 86.5(5) . . ? O43 Co6 O44 90.5(4) . . ? O43 Co6 O44 89.5(4) 2_654 . ? O44 Co6 O44 180 2_654 . ? N3 C1 N1 125.3(6) . . ? N3 C1 S1 121.8(5) . . ? N1 C1 S1 112.9(5) . . ? N2 C2 N1 125.9(6) . . ? N2 C2 S2 121.0(5) . . ? N1 C2 S2 113.0(5) . . ? N3 C3 N2 125.5(7) . . ? N3 C3 S3 113.2(5) . . ? N2 C3 S3 121.2(5) . . ? C9 C4 C5 120.3(6) . . ? C9 C4 S1 123.3(5) . . ? C5 C4 S1 116.3(5) . . ? C6 C5 C4 119.3(6) . . ? C6 C5 H5A 120.4 . . ? C4 C5 H5A 120.4 . . ? C7 C6 C5 119.6(6) . . ? C7 C6 C10 120.3(6) . . ? C5 C6 C10 120.0(6) . . ? C6 C7 C8 121.0(7) . . ? C6 C7 H7A 119.5 . . ? C8 C7 H7A 119.5 . . ? C9 C8 C7 119.6(7) . . ? C9 C8 H8A 120.2 . . ? C7 C8 H8A 120.2 . . ? C8 C9 C4 120.2(6) . . ? C8 C9 H9A 119.9 . . ? C4 C9 H9A 119.9 . . ? O2 C10 O1 124.9(6) . . ? O2 C10 C6 117.5(6) . . ? O1 C10 C6 117.5(6) . . ? C12 C11 C16 120.2(7) . . ? C12 C11 S2 120.1(6) . . ? C16 C11 S2 118.9(5) . . ? C11 C12 C13 120.5(8) . . ? C11 C12 H12A 119.8 . . ? C13 C12 H12A 119.8 . . ? C14 C13 C12 119.1(7) . . ? C14 C13 C17 123.1(7) . . ? C12 C13 C17 117.8(7) . . ? C15 C14 C13 120.7(8) . . ? C15 C14 H14A 119.6 . . ? C13 C14 H14A 119.6 . . ? C14 C15 C16 120.7(8) . . ? C14 C15 H15A 119.7 . . ? C16 C15 H15A 119.7 . . ? C11 C16 C15 118.8(7) . . ? C11 C16 H16A 120.6 . . ? C15 C16 H16A 120.6 . . ? O4 C17 O3 123.3(7) . . ? O4 C17 C13 120.7(7) . . ? O3 C17 C13 116.0(8) . . ? C23 C18 C19 119.5(7) . . ? C23 C18 S3 118.8(6) . . ? C19 C18 S3 121.6(6) . . ? C20 C19 C18 121.3(7) . . ? C20 C19 H19A 119.3 . . ? C18 C19 H19A 119.3 . . ? C19 C20 C21 119.5(7) . . ? C19 C20 C24 122.6(7) . . ? C21 C20 C24 117.9(7) . . ? C22 C21 C20 118.2(8) . . ? C22 C21 H21A 120.9 . . ? C20 C21 H21A 120.9 . . ? C23 C22 C21 122.1(8) . . ? C23 C22 H22A 118.9 . . ? C21 C22 H22A 118.9 . . ? C22 C23 C18 119.3(8) . . ? C22 C23 H23A 120.4 . . ? C18 C23 H23A 120.4 . . ? O6 C24 O5 125.2(8) . . ? O6 C24 C20 117.0(7) . . ? O5 C24 C20 117.6(7) . . ? N4 C31 N6 126.6(7) . . ? N4 C31 S4 121.1(5) . . ? N6 C31 S4 112.3(6) . . ? N4 C32 N5 125.9(7) . . ? N4 C32 S5 119.4(6) . . ? N5 C32 S5 114.7(5) . . ? N6 C33 N5 127.5(7) . . ? N6 C33 S6 118.2(6) . . ? N5 C33 S6 114.3(5) . . ? C39 C34 C35 119.7(6) . . ? C39 C34 S4 120.8(5) . . ? C35 C34 S4 119.4(6) . . ? C36 C35 C34 120.0(6) . . ? C36 C35 H35A 120.0 . . ? C34 C35 H35A 120.0 . . ? C37 C36 C35 119.7(6) . . ? C37 C36 C40 121.0(6) . . ? C35 C36 C40 119.3(6) . . ? C38 C37 C36 120.2(7) . . ? C38 C37 H37A 119.9 . . ? C36 C37 H37A 119.9 . . ? C37 C38 C39 120.8(7) . . ? C37 C38 H38A 119.6 . . ? C39 C38 H38A 119.6 . . ? C38 C39 C34 119.5(6) . . ? C38 C39 H39A 120.2 . . ? C34 C39 H39A 120.2 . . ? O8 C40 O7 125.0(6) . . ? O8 C40 C36 117.9(6) . . ? O7 C40 C36 117.1(6) . . ? C46 C41 C42 120.7(7) . . ? C46 C41 S5 118.2(5) . . ? C42 C41 S5 120.9(6) . . ? C43 C42 C41 119.1(7) . . ? C43 C42 H42A 120.4 . . ? C41 C42 H42A 120.4 . . ? C42 C43 C44 120.4(7) . . ? C42 C43 C47 118.7(7) . . ? C44 C43 C47 120.9(6) . . ? C43 C44 C45 120.2(8) . . ? C43 C44 H44A 119.9 . . ? C45 C44 H44A 119.9 . . ? C44 C45 C46 120.5(8) . . ? C44 C45 H45A 119.7 . . ? C46 C45 H45A 119.7 . . ? C41 C46 C45 119.0(7) . . ? C41 C46 H46A 120.5 . . ? C45 C46 H46A 120.5 . . ? O10 C47 O9 122.6(6) . . ? O10 C47 C43 119.5(6) . . ? O9 C47 C43 117.8(6) . . ? C53 C48 C49 119.9(11) . . ? C53 C48 S6 123.2(7) . . ? C49 C48 S6 116.9(10) . . ? C48 C49 C50 116.4(12) . . ? C48 C49 H49A 121.8 . . ? C50 C49 H49A 121.8 . . ? C51 C50 C54 121.5(15) . . ? C51 C50 C49 121.3(11) . . ? C54 C50 C49 116.7(16) . . ? C50 C51 C52 120.3(13) . . ? C50 C51 H51A 119.9 . . ? C52 C51 H51A 119.8 . . ? C51 C52 C53 120.1(13) . . ? C51 C52 H52A 120.0 . . ? C53 C52 H52A 120.0 . . ? C48 C53 C52 121.9(11) . . ? C48 C53 H53A 119.1 . . ? C52 C53 H53A 119.1 . . ? O11 C54 O12 126(2) . . ? O11 C54 C50 116(2) . . ? O12 C54 C50 117.5(19) . . ? N7 C61 N9 125.1(6) . . ? N7 C61 S7 122.0(5) . . ? N9 C61 S7 112.8(5) . . ? N7 C62 N8 126.8(6) . . ? N7 C62 S8 120.2(5) . . ? N8 C62 S8 113.0(5) . . ? N8 C63 N9 126.7(6) . . ? N8 C63 S9 121.7(6) . . ? N9 C63 S9 111.5(5) . . ? C65 C64 C69 119.5(7) . . ? C65 C64 S7 120.6(6) . . ? C69 C64 S7 119.5(5) . . ? C64 C65 C66 119.9(7) . . ? C64 C65 H65A 120.0 . . ? C66 C65 H65A 120.0 . . ? C67 C66 C65 119.3(6) . . ? C67 C66 C70 120.9(6) . . ? C65 C66 C70 119.7(6) . . ? C66 C67 C68 120.3(7) . . ? C66 C67 H67A 119.9 . . ? C68 C67 H67A 119.9 . . ? C69 C68 C67 120.2(7) . . ? C69 C68 H68A 119.9 . . ? C67 C68 H68A 119.9 . . ? C68 C69 C64 120.8(7) . . ? C68 C69 H69A 119.6 . . ? C64 C69 H69A 119.6 . . ? O14 C70 O13 123.7(6) . . ? O14 C70 C66 120.0(6) . . ? O13 C70 C66 116.2(6) . . ? C76 C71 C72 118.6(7) . . ? C76 C71 S8 121.0(5) . . ? C72 C71 S8 120.3(6) . . ? C71 C72 C73 120.2(7) . . ? C71 C72 H72A 119.9 . . ? C73 C72 H72A 119.9 . . ? C74 C73 C72 120.7(6) . . ? C74 C73 C77 119.4(6) . . ? C72 C73 C77 119.6(6) . . ? C75 C74 C73 118.0(7) . . ? C75 C74 H74A 121.0 . . ? C73 C74 H74A 121.0 . . ? C76 C75 C74 121.1(8) . . ? C76 C75 H75A 119.4 . . ? C74 C75 H75A 119.4 . . ? C75 C76 C71 121.3(7) . . ? C75 C76 H76A 119.4 . . ? C71 C76 H76A 119.4 . . ? O16 C77 O15 125.8(6) . . ? O16 C77 C73 115.9(6) . . ? O15 C77 C73 118.3(6) . . ? C79 C78 C83 118.0(7) . . ? C79 C78 S9 119.1(6) . . ? C83 C78 S9 122.9(5) . . ? C78 C79 C80 122.5(7) . . ? C78 C79 H79A 118.8 . . ? C80 C79 H79A 118.8 . . ? C81 C80 C79 117.7(6) . . ? C81 C80 C84 121.0(7) . . ? C79 C80 C84 121.0(7) . . ? C80 C81 C82 120.6(7) . . ? C80 C81 H81A 119.7 . . ? C82 C81 H81A 119.7 . . ? C83 C82 C81 120.9(7) . . ? C83 C82 H82A 119.6 . . ? C81 C82 H82A 119.6 . . ? C82 C83 C78 120.3(6) . . ? C82 C83 H83A 119.9 . . ? C78 C83 H83A 119.9 . . ? O18 C84 O17 123.5(7) . . ? O18 C84 C80 118.4(7) . . ? O17 C84 C80 118.1(7) . . ? N12 C91 N10 127.2(7) . . ? N12 C91 S10 120.1(6) . . ? N10 C91 S10 112.7(5) . . ? N10 C92 N11 127.0(7) . . ? N10 C92 S11 120.6(6) . . ? N11 C92 S11 112.4(6) . . ? N12 C93 N11 127.8(6) . . ? N12 C93 S12 118.7(6) . . ? N11 C93 S12 113.4(6) . . ? C95 C94 C99 121.0(7) . . ? C95 C94 S10 118.8(6) . . ? C99 C94 S10 120.1(6) . . ? C94 C95 C96 120.3(7) . . ? C94 C95 H95A 119.9 . . ? C96 C95 H95A 119.9 . . ? C97 C96 C95 117.9(7) . . ? C97 C96 C100 120.5(7) . . ? C95 C96 C100 121.5(7) . . ? C98 C97 C96 121.8(8) . . ? C98 C97 H97A 119.1 . . ? C96 C97 H97A 119.1 . . ? C97 C98 C99 120.1(8) . . ? C97 C98 H98A 119.9 . . ? C99 C98 H98A 119.9 . . ? C94 C99 C98 118.8(7) . . ? C94 C99 H99A 120.6 . . ? C98 C99 H99A 120.6 . . ? O20 C100 O19 124.0(7) . . ? O20 C100 C96 117.1(7) . . ? O19 C100 C96 118.8(7) . . ? C106 C101 C102 119.2(7) . . ? C106 C101 S11 122.2(6) . . ? C102 C101 S11 118.5(5) . . ? C103 C102 C101 120.3(6) . . ? C103 C102 H10A 119.8 . . ? C101 C102 H10A 119.8 . . ? C104 C103 C102 119.6(6) . . ? C104 C103 C107 120.6(6) . . ? C102 C103 C107 119.8(6) . . ? C103 C104 C105 120.0(7) . . ? C103 C104 H10B 120.0 . . ? C105 C104 H10B 120.0 . . ? C106 C105 C104 120.7(7) . . ? C106 C105 H10E 119.6 . . ? C104 C105 H10E 119.6 . . ? C101 C106 C105 120.1(7) . . ? C101 C106 H10C 119.9 . . ? C105 C106 H10C 119.9 . . ? O22 C107 O21 125.3(6) . . ? O22 C107 C103 117.8(6) . . ? O21 C107 C103 116.9(6) . . ? C109 C108 C113 120.2(8) . . ? C109 C108 S12 120.7(6) . . ? C113 C108 S12 118.7(6) . . ? C108 C109 C110 119.7(8) . . ? C108 C109 H10D 120.1 . . ? C110 C109 H10D 120.1 . . ? C109 C110 C111 119.8(9) . . ? C109 C110 C114 124.4(9) . . ? C111 C110 C114 115.9(10) . . ? C112 C111 C110 120.4(9) . . ? C112 C111 H11A 119.8 . . ? C110 C111 H11A 119.8 . . ? C111 C112 C113 119.7(9) . . ? C111 C112 H11B 120.2 . . ? C113 C112 H11B 120.2 . . ? C112 C113 C108 120.2(8) . . ? C112 C113 H11C 119.9 . . ? C108 C113 H11C 119.9 . . ? O24 C114 O23 124.4(11) . . ? O24 C114 C110 110.6(11) . . ? O23 C114 C110 122.0(11) . . ? C1 N1 C2 115.0(6) . . ? C2 N2 C3 113.7(6) . . ? C1 N3 C3 114.5(6) . . ? C31 N4 C32 113.5(6) . . ? C33 N5 C32 113.4(6) . . ? C33 N6 C31 113.1(7) . . ? C62 N7 C61 114.2(6) . . ? C63 N8 C62 113.4(6) . . ? C63 N9 C61 113.6(6) . . ? C92 N10 C91 113.1(6) . . ? C93 N11 C92 112.1(6) . . ? C91 N12 C93 112.8(6) . . ? C10 O1 Co1 127.9(4) . . ? C17 O3 Co5 123.0(8) . 1_645 ? C17 O3 Co5 117.6(5) . 2_654 ? Co5 O3 Co5 99.5(2) 1_645 2_654 ? C24 O5 Co4 130.4(5) . 2_654 ? C24 O6 Co5 140.7(7) . 2_654 ? C40 O7 Co2 129.3(4) . . ? C40 O8 Co1 127.1(4) . . ? C47 O9 Co2 128.6(4) . . ? C54 O12 H12B 109.5 . . ? C70 O13 Co2 126.5(5) . . ? C77 O15 Co2 133.4(4) . . ? C77 O16 Co3 129.6(4) . . ? C84 O17 Co4 127.6(5) . . ? C100 O19 Co4 133.0(8) . . ? C100 O20 Co5 125.9(7) . . ? C107 O21 Co3 128.9(4) . 2 ? C114 O23 Co6 136.2(8) . . ? Co2 O33 Co1 120.2(2) . . ? Co2 O35 Co3 117.4(2) . . ? Co4 O39 Co5 112.1(4) . . ? C1 S1 C4 103.2(3) . . ? C2 S2 C11 104.7(3) . . ? C3 S3 C18 101.0(3) . . ? C31 S4 C34 103.3(3) . . ? C32 S5 C41 102.5(3) . . ? C33 S6 C48 103.0(4) . . ? C61 S7 C64 105.1(3) . . ? C62 S8 C71 100.6(3) . . ? C63 S9 C78 104.5(3) . . ? C91 S10 C94 102.4(4) . . ? C101 S11 C92 103.0(4) . . ? C93 S12 C108 102.0(4) . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 1.686 _refine_diff_density_min -1.903 _refine_diff_density_rms 0.116 # Attachment '807563 compound 2.CIF' data_a2 _database_code_depnum_ccdc_archive 'CCDC 807563' #TrackingRef '807563 compound 2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C192 H132 Co4 N24 O58 S24' _chemical_formula_weight 4708.38 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' 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' _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 8.608(2) _cell_length_b 19.260(5) _cell_length_c 31.701(8) _cell_angle_alpha 103.706(3) _cell_angle_beta 92.298(3) _cell_angle_gamma 95.323(4) _cell_volume 5074(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9021 _cell_measurement_theta_min 3.0023 _cell_measurement_theta_max 27.4797 _exptl_crystal_description Prism _exptl_crystal_colour Pink _exptl_crystal_size_max 0.4600 _exptl_crystal_size_mid 0.2300 _exptl_crystal_size_min 0.0600 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2408 _exptl_absorpt_coefficient_mu 0.659 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8720 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39264 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0769 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.48 _reflns_number_total 21650 _reflns_number_gt 14267 _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. 0.3-occupancy water oxygen O6W is none-positive-definite, so the following restraint is used in the refinement: isor 0.01 O6W ; _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^)+(0.0530P)^2^+5.7633P] 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 21650 _refine_ls_number_parameters 1369 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1070 _refine_ls_R_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.1677 _refine_ls_wR_factor_gt 0.1407 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.087 _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 Co1 Co -0.39398(7) 0.44938(3) 0.020020(18) 0.03598(15) Uani 1 1 d . . . Co2 Co -0.06856(7) 0.33126(3) -0.002419(19) 0.04216(16) Uani 1 1 d . . . C1 C -0.5421(6) 0.2020(2) 0.21242(14) 0.0421(10) Uani 1 1 d . . . C2 C -0.6859(5) 0.2563(2) 0.26494(13) 0.0390(10) Uani 1 1 d . . . C3 C -0.4293(5) 0.2841(2) 0.26983(13) 0.0399(10) Uani 1 1 d . . . C4 C -0.3572(6) 0.1623(2) 0.14380(14) 0.0457(11) Uani 1 1 d . . . C5 C -0.3620(6) 0.1911(2) 0.10739(15) 0.0466(11) Uani 1 1 d . . . H5A H -0.4578 0.1981 0.0952 0.056 Uiso 1 1 calc R . . C6 C -0.2263(6) 0.2094(2) 0.08937(15) 0.0461(11) Uani 1 1 d . . . C7 C -0.0828(6) 0.1995(3) 0.10725(16) 0.0539(12) Uani 1 1 d . . . H7A H 0.0090 0.2116 0.0949 0.065 Uiso 1 1 calc R . . C8 C -0.0769(7) 0.1710(3) 0.14408(17) 0.0586(14) Uani 1 1 d . . . H8A H 0.0191 0.1646 0.1563 0.070 Uiso 1 1 calc R . . C9 C -0.2140(6) 0.1525(3) 0.16224(16) 0.0517(12) Uani 1 1 d . . . H9A H -0.2101 0.1337 0.1866 0.062 Uiso 1 1 calc R . . C10 C -0.2347(6) 0.2448(2) 0.05180(16) 0.0451(11) Uani 1 1 d . . . C11 C -0.8388(5) 0.3328(2) 0.33249(14) 0.0407(10) Uani 1 1 d . . . C12 C -0.7823(5) 0.3138(2) 0.36912(14) 0.0449(11) Uani 1 1 d . . . H12A H -0.7574 0.2673 0.3673 0.054 Uiso 1 1 calc R . . C13 C -0.7629(6) 0.3644(2) 0.40858(15) 0.0466(11) Uani 1 1 d . . . C14 C -0.8023(6) 0.4337(3) 0.41145(16) 0.0514(12) Uani 1 1 d . . . H14A H -0.7905 0.4675 0.4380 0.062 Uiso 1 1 calc R . . C15 C -0.8592(6) 0.4520(3) 0.37467(16) 0.0516(12) Uani 1 1 d . . . H15A H -0.8865 0.4982 0.3766 0.062 Uiso 1 1 calc R . . C16 C -0.8760(5) 0.4024(2) 0.33522(16) 0.0474(11) Uani 1 1 d . . . H16A H -0.9121 0.4153 0.3104 0.057 Uiso 1 1 calc R . . C17 C -0.6942(7) 0.3453(3) 0.44741(16) 0.0584(14) Uani 1 1 d . . . C18 C -0.2992(5) 0.3717(2) 0.34886(14) 0.0396(10) Uani 1 1 d . . . C19 C -0.2277(5) 0.3534(2) 0.38377(14) 0.0441(11) Uani 1 1 d . . . H19A H -0.1689 0.3144 0.3793 0.053 Uiso 1 1 calc R . . C20 C -0.2444(6) 0.3936(3) 0.42587(14) 0.0492(12) Uani 1 1 d . . . C21 C -0.3348(6) 0.4501(3) 0.43223(16) 0.0588(14) Uani 1 1 d . . . H21A H -0.3455 0.4771 0.4603 0.071 Uiso 1 1 calc R . . C22 C -0.4096(6) 0.4669(3) 0.39719(17) 0.0566(13) Uani 1 1 d . . . H22A H -0.4727 0.5043 0.4017 0.068 Uiso 1 1 calc R . . C23 C -0.3908(6) 0.4282(2) 0.35549(15) 0.0486(12) Uani 1 1 d . . . H23A H -0.4398 0.4400 0.3318 0.058 Uiso 1 1 calc R . . C24 C -0.1621(7) 0.3754(3) 0.46321(15) 0.0607(15) Uani 1 1 d . . . C31 C 0.3543(5) 0.4476(2) 0.22514(14) 0.0414(10) Uani 1 1 d . . . C32 C 0.3028(5) 0.5414(2) 0.27792(14) 0.0379(10) Uani 1 1 d . . . C33 C 0.5497(5) 0.5188(3) 0.26724(14) 0.0420(10) Uani 1 1 d . . . C34 C 0.0989(5) 0.3813(2) 0.16993(14) 0.0384(10) Uani 1 1 d . . . C35 C 0.0590(5) 0.3998(2) 0.13161(14) 0.0376(10) Uani 1 1 d . . . H35A H 0.1352 0.4066 0.1126 0.045 Uiso 1 1 calc R . . C36 C -0.0975(5) 0.4082(2) 0.12163(12) 0.0343(9) Uani 1 1 d . . . C37 C -0.2103(5) 0.3986(2) 0.15070(14) 0.0439(11) Uani 1 1 d . . . H37A H -0.3134 0.4062 0.1451 0.053 Uiso 1 1 calc R . . C38 C -0.1674(6) 0.3776(3) 0.18792(15) 0.0502(12) Uani 1 1 d . . . H38A H -0.2431 0.3697 0.2068 0.060 Uiso 1 1 calc R . . C39 C -0.0143(6) 0.3684(3) 0.19746(15) 0.0511(12) Uani 1 1 d . . . H39A H 0.0126 0.3535 0.2224 0.061 Uiso 1 1 calc R . . C40 C -0.1430(5) 0.4257(2) 0.07935(14) 0.0403(10) Uani 1 1 d . . . C41 C 0.2503(5) 0.6598(2) 0.34469(14) 0.0442(11) Uani 1 1 d . . . C42 C 0.3356(6) 0.6478(3) 0.37989(15) 0.0490(12) Uani 1 1 d . . . H42A H 0.3562 0.6014 0.3803 0.059 Uiso 1 1 calc R . . C43 C 0.3901(6) 0.7051(2) 0.41450(15) 0.0499(12) Uani 1 1 d . . . C44 C 0.3568(7) 0.7741(3) 0.41435(17) 0.0624(15) Uani 1 1 d . . . H44A H 0.3911 0.8124 0.4378 0.075 Uiso 1 1 calc R . . C45 C 0.2722(7) 0.7856(3) 0.37897(18) 0.0671(16) Uani 1 1 d . . . H45A H 0.2505 0.8319 0.3786 0.080 Uiso 1 1 calc R . . C46 C 0.2195(6) 0.7287(3) 0.34419(16) 0.0562(13) Uani 1 1 d . . . H46A H 0.1634 0.7369 0.3205 0.067 Uiso 1 1 calc R . . C47 C 0.4809(7) 0.6918(3) 0.45262(16) 0.0627(15) Uani 1 1 d . . . C48 C 0.7670(5) 0.6134(2) 0.32342(14) 0.0436(11) Uani 1 1 d . . . C49 C 0.8343(5) 0.6060(3) 0.36195(14) 0.0439(11) Uani 1 1 d . . . H49A H 0.8630 0.5617 0.3643 0.053 Uiso 1 1 calc R . . C50 C 0.8593(5) 0.6652(3) 0.39744(15) 0.0455(11) Uani 1 1 d . . . C51 C 0.8139(6) 0.7308(3) 0.39441(18) 0.0614(14) Uani 1 1 d . . . H51A H 0.8272 0.7698 0.4185 0.074 Uiso 1 1 calc R . . C52 C 0.7481(7) 0.7382(3) 0.35511(19) 0.0700(16) Uani 1 1 d . . . H52A H 0.7186 0.7824 0.3527 0.084 Uiso 1 1 calc R . . C53 C 0.7267(6) 0.6795(3) 0.31957(17) 0.0612(14) Uani 1 1 d . . . H53A H 0.6850 0.6847 0.2931 0.073 Uiso 1 1 calc R . . C54 C 0.9393(6) 0.6551(3) 0.43757(16) 0.0575(13) Uani 1 1 d . . . C61 C -0.5018(5) 0.1974(2) -0.25127(13) 0.0381(10) Uani 1 1 d . . . C62 C -0.2565(5) 0.1717(2) -0.25744(13) 0.0380(10) Uani 1 1 d . . . C63 C -0.4455(5) 0.1101(2) -0.30662(13) 0.0368(9) Uani 1 1 d . . . C64 C -0.5522(5) 0.3148(2) -0.18556(13) 0.0402(10) Uani 1 1 d . . . C65 C -0.5962(5) 0.3232(2) -0.14347(13) 0.0375(10) Uani 1 1 d . . . H65A H -0.6689 0.2895 -0.1366 0.045 Uiso 1 1 calc R . . C66 C -0.5312(5) 0.3824(2) -0.11126(13) 0.0354(9) Uani 1 1 d . . . C67 C -0.4216(6) 0.4320(2) -0.12192(15) 0.0468(11) Uani 1 1 d . . . H67A H -0.3791 0.4721 -0.1007 0.056 Uiso 1 1 calc R . . C68 C -0.3759(7) 0.4221(3) -0.16363(16) 0.0581(14) Uani 1 1 d . . . H68A H -0.2999 0.4546 -0.1704 0.070 Uiso 1 1 calc R . . C69 C -0.4423(6) 0.3639(3) -0.19573(15) 0.0530(13) Uani 1 1 d . . . H69A H -0.4127 0.3580 -0.2242 0.064 Uiso 1 1 calc R . . C70 C -0.5775(5) 0.3884(2) -0.06553(13) 0.0396(10) Uani 1 1 d . . . C71 C -0.0382(5) 0.2692(2) -0.20149(14) 0.0393(10) Uani 1 1 d . . . C72 C -0.0626(5) 0.2720(2) -0.15856(14) 0.0370(9) Uani 1 1 d . . . H72A H -0.1003 0.2306 -0.1504 0.044 Uiso 1 1 calc R . . C73 C -0.0309(5) 0.3371(2) -0.12712(14) 0.0382(10) Uani 1 1 d . . . C74 C 0.0232(6) 0.3984(2) -0.13962(15) 0.0521(13) Uani 1 1 d . . . H74A H 0.0460 0.4416 -0.1188 0.063 Uiso 1 1 calc R . . C75 C 0.0436(7) 0.3958(3) -0.18281(17) 0.0634(15) Uani 1 1 d . . . H75A H 0.0772 0.4377 -0.1910 0.076 Uiso 1 1 calc R . . C76 C 0.0149(6) 0.3320(3) -0.21396(16) 0.0517(12) Uani 1 1 d . . . H76A H 0.0306 0.3305 -0.2430 0.062 Uiso 1 1 calc R . . C77 C -0.0508(5) 0.3398(2) -0.08031(14) 0.0401(10) Uani 1 1 d . . . C78 C -0.7002(5) 0.0456(2) -0.36160(14) 0.0407(10) Uani 1 1 d . . . C79 C -0.7598(5) 0.0609(2) -0.39866(14) 0.0441(11) Uani 1 1 d . . . H79A H -0.6926 0.0722 -0.4189 0.053 Uiso 1 1 calc R . . C80 C -0.9208(6) 0.0598(2) -0.40625(15) 0.0475(12) Uani 1 1 d . . . C81 C -1.0198(6) 0.0433(3) -0.37585(17) 0.0560(13) Uani 1 1 d . . . H81A H -1.1274 0.0424 -0.3807 0.067 Uiso 1 1 calc R . . C82 C -0.9591(6) 0.0279(3) -0.33822(16) 0.0553(13) Uani 1 1 d . . . H82A H -1.0258 0.0175 -0.3176 0.066 Uiso 1 1 calc R . . C83 C -0.7997(6) 0.0281(2) -0.33146(15) 0.0480(11) Uani 1 1 d . . . H83A H -0.7590 0.0164 -0.3067 0.058 Uiso 1 1 calc R . . C84 C -0.9837(7) 0.0779(3) -0.44651(18) 0.0602(15) Uani 1 1 d . . . C91 C -0.6274(5) 0.0771(2) 0.28946(13) 0.0401(10) Uani 1 1 d . . . C92 C -0.5530(5) 0.0071(2) 0.22870(13) 0.0389(10) Uani 1 1 d . . . C93 C -0.8022(5) 0.0271(2) 0.23411(14) 0.0387(10) Uani 1 1 d . . . C94 C -0.3931(6) 0.1411(2) 0.35468(15) 0.0506(13) Uani 1 1 d . . . C95 C -0.3455(6) 0.1341(2) 0.39577(15) 0.0515(12) Uani 1 1 d . . . H95A H -0.4198 0.1258 0.4150 0.062 Uiso 1 1 calc R . . C96 C -0.1858(6) 0.1395(2) 0.40820(16) 0.0525(13) Uani 1 1 d . . . C97 C -0.0768(7) 0.1520(3) 0.37939(19) 0.0677(16) Uani 1 1 d . . . H97A H 0.0292 0.1559 0.3877 0.081 Uiso 1 1 calc R . . C98 C -0.1226(8) 0.1587(3) 0.3385(2) 0.0735(17) Uani 1 1 d . . . H98A H -0.0480 0.1660 0.3191 0.088 Uiso 1 1 calc R . . C99 C -0.2809(7) 0.1545(3) 0.32632(17) 0.0609(15) Uani 1 1 d . . . H99A H -0.3121 0.1607 0.2991 0.073 Uiso 1 1 calc R . . C100 C -0.1341(8) 0.1279(3) 0.45070(18) 0.0621(15) Uani 1 1 d . . . C101 C -0.4646(5) -0.0675(2) 0.14806(15) 0.0444(11) Uani 1 1 d . . . C102 C -0.4009(5) -0.0380(2) 0.11587(15) 0.0450(11) Uani 1 1 d . . . H10A H -0.3323 0.0038 0.1236 0.054 Uiso 1 1 calc R . . C103 C -0.4383(6) -0.0702(3) 0.07231(15) 0.0488(12) Uani 1 1 d . . . C104 C -0.5441(7) -0.1310(3) 0.06086(18) 0.0662(16) Uani 1 1 d . . . H10B H -0.5700 -0.1528 0.0317 0.079 Uiso 1 1 calc R . . C105 C -0.6115(7) -0.1595(3) 0.0926(2) 0.081(2) Uani 1 1 d . . . H10C H -0.6845 -0.1998 0.0847 0.097 Uiso 1 1 calc R . . C106 C -0.5713(6) -0.1285(3) 0.13624(18) 0.0653(15) Uani 1 1 d . . . H10D H -0.6157 -0.1485 0.1575 0.078 Uiso 1 1 calc R . . C107 C -0.3613(7) -0.0412(3) 0.03799(17) 0.0581(14) Uani 1 1 d . . . C108 C -0.9975(5) -0.0370(3) 0.16098(15) 0.0479(12) Uani 1 1 d . . . C109 C -0.9247(6) -0.0113(3) 0.12875(15) 0.0522(12) Uani 1 1 d . . . H10E H -0.8686 0.0340 0.1354 0.063 Uiso 1 1 calc R . . C110 C -0.9357(6) -0.0532(3) 0.08645(16) 0.0547(13) Uani 1 1 d . . . C111 C -1.0222(7) -0.1204(3) 0.07643(18) 0.0615(15) Uani 1 1 d . . . H11A H -1.0312 -0.1482 0.0479 0.074 Uiso 1 1 calc R . . C112 C -1.0935(6) -0.1456(3) 0.10813(19) 0.0601(14) Uani 1 1 d . . . H11B H -1.1503 -0.1908 0.1013 0.072 Uiso 1 1 calc R . . C113 C -1.0822(6) -0.1047(3) 0.15027(17) 0.0528(12) Uani 1 1 d . . . H11C H -1.1314 -0.1223 0.1718 0.063 Uiso 1 1 calc R . . C114 C -0.8550(7) -0.0270(3) 0.05178(18) 0.0665(16) Uani 1 1 d . . . N1 N -0.6843(4) 0.20670(19) 0.22729(11) 0.0428(9) Uani 1 1 d . . . N2 N -0.5626(4) 0.29665(19) 0.28780(11) 0.0387(8) Uani 1 1 d . . . N3 N -0.4091(4) 0.2393(2) 0.23174(11) 0.0444(9) Uani 1 1 d . . . N4 N 0.2446(4) 0.4854(2) 0.24505(12) 0.0444(9) Uani 1 1 d . . . N5 N 0.4525(4) 0.5609(2) 0.29047(11) 0.0416(9) Uani 1 1 d . . . N6 N 0.5076(4) 0.4604(2) 0.23507(12) 0.0461(9) Uani 1 1 d . . . N7 N -0.3549(4) 0.21242(18) -0.23443(11) 0.0388(8) Uani 1 1 d . . . N8 N -0.2934(4) 0.11829(18) -0.29325(11) 0.0410(9) Uani 1 1 d . . . N9 N -0.5543(4) 0.14887(19) -0.28764(11) 0.0394(8) Uani 1 1 d . . . N10 N -0.5106(4) 0.04717(19) 0.26902(11) 0.0415(9) Uani 1 1 d . . . N11 N -0.6963(4) -0.00564(19) 0.20931(11) 0.0391(8) Uani 1 1 d . . . N12 N -0.7770(4) 0.0693(2) 0.27430(12) 0.0430(9) Uani 1 1 d . . . O1 O -0.1134(4) 0.25617(18) 0.03332(11) 0.0532(8) Uani 1 1 d . . . O1W O -0.3252(3) 0.34409(15) -0.00762(9) 0.0413(7) Uani 1 1 d . . . O2 O -0.3667(4) 0.26359(19) 0.04197(12) 0.0587(9) Uani 1 1 d . . . O2W O -0.5841(4) 0.40734(19) 0.04998(11) 0.0630(10) Uani 1 1 d . . . O3 O -0.6588(6) 0.2826(2) 0.44450(12) 0.0873(14) Uani 1 1 d . . . O3W O -0.2076(3) 0.50070(16) -0.00698(10) 0.0460(7) Uani 1 1 d . . . O4 O -0.6718(5) 0.3945(2) 0.48236(12) 0.0831(13) Uani 1 1 d . . . H4A H -0.6215 0.3803 0.5005 0.125 Uiso 1 1 calc R . . O4W O 0.1619(4) 0.3113(2) 0.00124(12) 0.0641(10) Uani 1 1 d . . . O5W O 0.2749(13) 0.2130(5) 0.0365(3) 0.145(4) Uani 0.70 1 d P . . O5 O -0.0916(5) 0.3212(2) 0.45872(11) 0.0733(12) Uani 1 1 d . . . O6 O -0.1671(7) 0.4208(3) 0.49986(13) 0.122(2) Uani 1 1 d . . . H6A H -0.1088 0.4107 0.5181 0.183 Uiso 1 1 calc R . . O6W O 0.344(3) 0.2793(13) 0.0679(8) 0.140(7) Uani 0.30 1 d PU . . O7 O -0.2744(4) 0.44918(16) 0.07663(9) 0.0459(8) Uani 1 1 d . . . O8 O -0.0489(4) 0.41544(16) 0.04935(10) 0.0449(7) Uani 1 1 d . . . O9 O 0.5149(5) 0.6289(2) 0.45104(12) 0.0815(13) Uani 1 1 d . . . O10 O 0.5193(6) 0.7438(2) 0.48465(13) 0.1000(17) Uani 1 1 d . . . H10F H 0.5606 0.7294 0.5043 0.150 Uiso 1 1 calc R . . O11 O 0.9950(6) 0.5980(2) 0.43714(12) 0.0894(15) Uani 1 1 d . . . O12 O 0.9473(6) 0.7075(2) 0.47160(12) 0.0868(14) Uani 1 1 d . . . H12B H 0.9919 0.6963 0.4920 0.130 Uiso 1 1 calc R . . O13 O -0.5276(3) 0.44656(15) -0.03694(9) 0.0391(7) Uani 1 1 d . . . O14 O -0.6532(5) 0.3356(2) -0.05756(11) 0.0695(11) Uani 1 1 d . . . O15 O -0.1013(4) 0.28410(16) -0.06877(10) 0.0496(8) Uani 1 1 d . . . O16 O -0.0141(4) 0.39854(16) -0.05111(9) 0.0473(8) Uani 1 1 d . . . O17 O -0.8862(5) 0.0949(3) -0.47190(14) 0.0829(13) Uani 1 1 d . . . O18 O -1.1305(5) 0.0765(2) -0.45226(13) 0.0816(13) Uani 1 1 d . . . H18A H -1.1514 0.0882 -0.4749 0.122 Uiso 1 1 calc R . . O19 O -0.2329(5) 0.1120(3) 0.47589(13) 0.0814(12) Uani 1 1 d . . . O20 O 0.0125(5) 0.1324(3) 0.45923(13) 0.0892(14) Uani 1 1 d . . . H20A H 0.0295 0.1192 0.4816 0.134 Uiso 1 1 calc R . . O21 O -0.3807(6) -0.0746(2) -0.00091(12) 0.0881(14) Uani 1 1 d . . . O22 O -0.2725(5) 0.0187(2) 0.05078(12) 0.0788(12) Uani 1 1 d . . . H22B H -0.2319 0.0291 0.0298 0.118 Uiso 1 1 calc R . . O23 O -0.8708(6) -0.0620(2) 0.01324(12) 0.0876(14) Uani 1 1 d . . . O24 O -0.7671(6) 0.0333(2) 0.06401(13) 0.0879(14) Uani 1 1 d . . . H24A H -0.7254 0.0427 0.0429 0.132 Uiso 1 1 calc R . . S1 S -0.54020(16) 0.13758(7) 0.16298(4) 0.0543(3) Uani 1 1 d . . . S2 S -0.87490(13) 0.26725(7) 0.28209(4) 0.0457(3) Uani 1 1 d . . . S3 S -0.25023(14) 0.32725(7) 0.29598(4) 0.0482(3) Uani 1 1 d . . . S4 S 0.29950(14) 0.37232(7) 0.18164(4) 0.0514(3) Uani 1 1 d . . . S5 S 0.15444(14) 0.58850(7) 0.30304(4) 0.0494(3) Uani 1 1 d . . . S6 S 0.75171(13) 0.53810(7) 0.27797(4) 0.0511(3) Uani 1 1 d . . . S7 S -0.65235(14) 0.24222(7) -0.22530(4) 0.0493(3) Uani 1 1 d . . . S8 S -0.05530(14) 0.18631(7) -0.24194(4) 0.0494(3) Uani 1 1 d . . . S9 S -0.49399(14) 0.04362(6) -0.35460(4) 0.0456(3) Uani 1 1 d . . . S10 S -0.59639(17) 0.13607(7) 0.34148(4) 0.0587(4) Uani 1 1 d . . . S11 S -0.39427(13) -0.03062(7) 0.20263(4) 0.0519(3) Uani 1 1 d . . . S12 S -0.99808(14) 0.01715(8) 0.21475(4) 0.0557(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 Co1 0.0380(3) 0.0368(3) 0.0318(3) 0.0064(2) -0.0064(2) 0.0057(2) Co2 0.0435(4) 0.0452(3) 0.0379(3) 0.0117(3) 0.0019(3) 0.0014(3) C1 0.051(3) 0.043(2) 0.033(2) 0.0088(18) 0.005(2) 0.005(2) C2 0.041(2) 0.043(2) 0.034(2) 0.0121(18) 0.0008(19) 0.0035(19) C3 0.043(3) 0.044(2) 0.032(2) 0.0094(18) -0.0008(19) 0.001(2) C4 0.063(3) 0.037(2) 0.036(2) 0.0054(18) 0.016(2) 0.002(2) C5 0.054(3) 0.043(2) 0.042(3) 0.010(2) 0.006(2) 0.001(2) C6 0.060(3) 0.037(2) 0.043(3) 0.0116(19) 0.005(2) 0.002(2) C7 0.061(3) 0.050(3) 0.054(3) 0.016(2) 0.015(3) 0.008(2) C8 0.062(4) 0.059(3) 0.059(3) 0.018(3) 0.004(3) 0.021(3) C9 0.066(4) 0.047(3) 0.045(3) 0.014(2) 0.012(2) 0.014(2) C10 0.044(3) 0.040(2) 0.051(3) 0.009(2) 0.009(2) 0.005(2) C11 0.033(2) 0.050(3) 0.040(2) 0.0086(19) 0.0023(19) 0.009(2) C12 0.050(3) 0.044(2) 0.045(3) 0.015(2) 0.003(2) 0.014(2) C13 0.049(3) 0.048(3) 0.041(3) 0.006(2) 0.001(2) 0.011(2) C14 0.056(3) 0.046(3) 0.050(3) 0.005(2) 0.004(2) 0.010(2) C15 0.054(3) 0.044(3) 0.057(3) 0.009(2) -0.004(2) 0.013(2) C16 0.036(3) 0.053(3) 0.054(3) 0.015(2) -0.003(2) 0.007(2) C17 0.078(4) 0.056(3) 0.040(3) 0.006(2) -0.005(3) 0.021(3) C18 0.034(2) 0.045(2) 0.037(2) 0.0078(18) 0.0011(18) -0.0013(19) C19 0.039(3) 0.053(3) 0.037(2) 0.004(2) -0.0003(19) 0.008(2) C20 0.052(3) 0.057(3) 0.034(2) 0.002(2) 0.001(2) 0.009(2) C21 0.068(4) 0.061(3) 0.041(3) -0.003(2) 0.001(2) 0.015(3) C22 0.063(3) 0.045(3) 0.060(3) 0.007(2) 0.002(3) 0.016(2) C23 0.051(3) 0.050(3) 0.044(3) 0.011(2) -0.006(2) 0.004(2) C24 0.077(4) 0.067(3) 0.032(2) -0.002(2) -0.012(2) 0.020(3) C31 0.039(2) 0.046(2) 0.038(2) 0.0098(19) -0.0077(19) 0.007(2) C32 0.033(2) 0.046(2) 0.038(2) 0.0174(19) 0.0008(18) 0.0038(19) C33 0.030(2) 0.059(3) 0.035(2) 0.010(2) -0.0058(18) 0.001(2) C34 0.037(2) 0.036(2) 0.039(2) 0.0058(18) -0.0088(19) 0.0033(18) C35 0.039(2) 0.034(2) 0.040(2) 0.0095(17) -0.0054(19) 0.0020(18) C36 0.042(2) 0.033(2) 0.027(2) 0.0062(16) -0.0068(18) 0.0031(18) C37 0.040(3) 0.054(3) 0.037(2) 0.012(2) -0.003(2) 0.005(2) C38 0.046(3) 0.069(3) 0.037(2) 0.017(2) 0.002(2) 0.001(2) C39 0.057(3) 0.056(3) 0.042(3) 0.019(2) -0.014(2) 0.001(2) C40 0.049(3) 0.031(2) 0.038(2) 0.0050(17) -0.008(2) 0.0005(19) C41 0.045(3) 0.046(3) 0.042(2) 0.010(2) 0.002(2) 0.006(2) C42 0.054(3) 0.047(3) 0.046(3) 0.009(2) -0.001(2) 0.014(2) C43 0.061(3) 0.046(3) 0.042(3) 0.009(2) 0.000(2) 0.012(2) C44 0.085(4) 0.042(3) 0.056(3) 0.004(2) -0.006(3) 0.014(3) C45 0.091(4) 0.044(3) 0.069(4) 0.015(3) -0.003(3) 0.019(3) C46 0.068(4) 0.053(3) 0.049(3) 0.013(2) -0.005(3) 0.014(3) C47 0.081(4) 0.059(3) 0.042(3) -0.001(2) -0.011(3) 0.016(3) C48 0.033(2) 0.054(3) 0.043(3) 0.011(2) -0.0044(19) 0.001(2) C49 0.035(2) 0.051(3) 0.045(3) 0.010(2) 0.002(2) 0.005(2) C50 0.041(3) 0.051(3) 0.041(3) 0.009(2) 0.000(2) -0.001(2) C51 0.068(4) 0.050(3) 0.060(3) 0.005(2) -0.006(3) 0.004(3) C52 0.081(4) 0.055(3) 0.076(4) 0.023(3) -0.016(3) 0.009(3) C53 0.062(3) 0.070(4) 0.051(3) 0.020(3) -0.015(3) 0.000(3) C54 0.069(4) 0.062(3) 0.038(3) 0.003(2) -0.003(2) 0.011(3) C61 0.036(2) 0.042(2) 0.032(2) 0.0037(17) -0.0027(18) 0.0033(19) C62 0.038(2) 0.038(2) 0.036(2) 0.0055(17) -0.0032(18) 0.0038(19) C63 0.042(2) 0.036(2) 0.030(2) 0.0052(16) -0.0031(18) 0.0016(19) C64 0.044(3) 0.044(2) 0.031(2) 0.0034(18) 0.0053(19) 0.012(2) C65 0.031(2) 0.040(2) 0.036(2) 0.0013(17) 0.0002(18) -0.0009(18) C66 0.037(2) 0.037(2) 0.030(2) 0.0034(16) 0.0007(17) 0.0064(18) C67 0.061(3) 0.035(2) 0.041(3) 0.0012(19) 0.005(2) 0.002(2) C68 0.076(4) 0.046(3) 0.051(3) 0.010(2) 0.020(3) -0.005(3) C69 0.075(4) 0.052(3) 0.032(2) 0.008(2) 0.010(2) 0.012(3) C70 0.043(3) 0.042(2) 0.030(2) -0.0004(18) -0.0020(18) 0.010(2) C71 0.034(2) 0.044(2) 0.036(2) 0.0038(18) -0.0064(18) 0.0059(19) C72 0.030(2) 0.035(2) 0.044(2) 0.0083(18) -0.0015(18) 0.0014(17) C73 0.037(2) 0.036(2) 0.039(2) 0.0068(17) -0.0034(19) -0.0013(18) C74 0.071(4) 0.040(2) 0.040(3) 0.0055(19) -0.004(2) -0.009(2) C75 0.092(4) 0.046(3) 0.051(3) 0.015(2) 0.003(3) -0.007(3) C76 0.057(3) 0.058(3) 0.041(3) 0.013(2) 0.001(2) 0.006(2) C77 0.040(2) 0.043(2) 0.036(2) 0.0050(18) -0.0004(19) 0.006(2) C78 0.047(3) 0.034(2) 0.036(2) -0.0019(17) -0.005(2) 0.0082(19) C79 0.049(3) 0.043(2) 0.035(2) 0.0008(18) -0.005(2) 0.005(2) C80 0.050(3) 0.048(3) 0.039(3) 0.001(2) -0.007(2) 0.010(2) C81 0.048(3) 0.055(3) 0.061(3) 0.006(2) -0.007(3) 0.007(2) C82 0.053(3) 0.066(3) 0.047(3) 0.014(2) 0.007(2) 0.005(3) C83 0.051(3) 0.049(3) 0.040(3) 0.006(2) -0.005(2) 0.002(2) C84 0.062(4) 0.058(3) 0.054(3) 0.000(2) -0.016(3) 0.017(3) C91 0.047(3) 0.042(2) 0.033(2) 0.0129(18) 0.0004(19) 0.008(2) C92 0.038(2) 0.046(2) 0.036(2) 0.0135(18) 0.0029(19) 0.0071(19) C93 0.032(2) 0.048(2) 0.040(2) 0.0165(19) 0.0063(18) 0.0042(19) C94 0.073(4) 0.036(2) 0.039(3) 0.0038(19) -0.013(2) 0.006(2) C95 0.065(3) 0.044(3) 0.042(3) 0.002(2) -0.005(2) 0.010(2) C96 0.066(3) 0.041(3) 0.048(3) 0.008(2) -0.014(3) 0.002(2) C97 0.066(4) 0.061(3) 0.073(4) 0.021(3) -0.021(3) -0.008(3) C98 0.083(4) 0.061(3) 0.074(4) 0.025(3) -0.015(3) -0.020(3) C99 0.081(4) 0.047(3) 0.055(3) 0.021(2) -0.022(3) -0.009(3) C100 0.073(4) 0.062(3) 0.044(3) 0.003(2) -0.014(3) 0.009(3) C101 0.035(2) 0.052(3) 0.042(3) 0.001(2) 0.005(2) 0.006(2) C102 0.039(3) 0.046(3) 0.045(3) 0.002(2) -0.005(2) 0.007(2) C103 0.052(3) 0.052(3) 0.040(3) 0.004(2) -0.005(2) 0.010(2) C104 0.060(4) 0.066(3) 0.056(3) -0.012(3) -0.004(3) -0.006(3) C105 0.067(4) 0.080(4) 0.073(4) -0.014(3) 0.017(3) -0.027(3) C106 0.054(3) 0.070(4) 0.060(3) -0.004(3) 0.013(3) -0.007(3) C107 0.068(4) 0.052(3) 0.052(3) 0.007(2) -0.006(3) 0.009(3) C108 0.036(3) 0.059(3) 0.046(3) 0.008(2) -0.011(2) 0.012(2) C109 0.050(3) 0.056(3) 0.047(3) 0.007(2) -0.008(2) 0.007(2) C110 0.065(3) 0.057(3) 0.044(3) 0.015(2) -0.004(2) 0.013(3) C111 0.076(4) 0.047(3) 0.057(3) 0.005(2) -0.012(3) 0.013(3) C112 0.061(3) 0.050(3) 0.071(4) 0.016(3) -0.002(3) 0.012(3) C113 0.042(3) 0.060(3) 0.061(3) 0.022(3) 0.001(2) 0.012(2) C114 0.085(4) 0.061(3) 0.049(3) 0.008(3) -0.010(3) 0.009(3) N1 0.046(2) 0.045(2) 0.034(2) 0.0067(16) 0.0040(17) 0.0014(17) N2 0.036(2) 0.047(2) 0.0311(18) 0.0056(15) 0.0032(15) 0.0022(16) N3 0.049(2) 0.050(2) 0.0317(19) 0.0048(16) 0.0054(17) 0.0047(18) N4 0.038(2) 0.049(2) 0.043(2) 0.0069(17) -0.0077(17) 0.0049(17) N5 0.032(2) 0.054(2) 0.0357(19) 0.0076(16) -0.0013(16) 0.0023(17) N6 0.034(2) 0.063(2) 0.040(2) 0.0088(18) -0.0046(16) 0.0092(18) N7 0.037(2) 0.043(2) 0.0318(18) 0.0014(15) -0.0042(15) 0.0047(16) N8 0.043(2) 0.0404(19) 0.0340(19) -0.0015(15) -0.0055(16) 0.0079(16) N9 0.039(2) 0.044(2) 0.0302(18) -0.0009(15) -0.0044(15) 0.0051(16) N10 0.038(2) 0.048(2) 0.036(2) 0.0058(16) -0.0050(16) 0.0065(17) N11 0.0282(19) 0.053(2) 0.0369(19) 0.0140(16) 0.0020(15) 0.0029(16) N12 0.041(2) 0.050(2) 0.039(2) 0.0111(17) 0.0017(17) 0.0114(17) O1 0.054(2) 0.057(2) 0.056(2) 0.0253(16) 0.0166(17) 0.0095(17) O1W 0.0456(18) 0.0350(15) 0.0418(17) 0.0071(12) -0.0057(14) 0.0058(13) O2 0.052(2) 0.065(2) 0.066(2) 0.0300(18) 0.0065(18) 0.0048(18) O2W 0.063(2) 0.067(2) 0.051(2) 0.0042(17) 0.0121(18) -0.0103(19) O3 0.145(4) 0.066(3) 0.053(2) 0.0107(19) -0.018(2) 0.038(3) O3W 0.0394(17) 0.0471(17) 0.0532(19) 0.0176(14) -0.0030(15) 0.0007(14) O4 0.128(4) 0.073(3) 0.047(2) 0.0068(19) -0.021(2) 0.033(3) O4W 0.045(2) 0.091(3) 0.069(2) 0.043(2) 0.0152(18) 0.0129(19) O5W 0.239(10) 0.144(7) 0.094(6) 0.063(5) 0.044(6) 0.139(7) O5 0.096(3) 0.078(3) 0.045(2) 0.0040(18) -0.010(2) 0.037(2) O6 0.183(5) 0.129(4) 0.045(2) -0.017(2) -0.033(3) 0.095(4) O6W 0.142(11) 0.155(11) 0.151(11) 0.074(8) 0.032(8) 0.046(8) O7 0.0467(19) 0.0535(19) 0.0373(17) 0.0099(14) -0.0089(14) 0.0113(15) O8 0.0488(19) 0.0498(18) 0.0344(16) 0.0100(13) -0.0025(14) -0.0006(15) O9 0.126(4) 0.061(2) 0.055(2) 0.0076(18) -0.023(2) 0.032(2) O10 0.169(5) 0.062(3) 0.059(3) -0.004(2) -0.043(3) 0.033(3) O11 0.139(4) 0.077(3) 0.048(2) -0.0052(19) -0.026(2) 0.055(3) O12 0.133(4) 0.073(3) 0.044(2) -0.0071(19) -0.021(2) 0.031(3) O13 0.0431(17) 0.0402(16) 0.0304(15) 0.0012(12) -0.0071(13) 0.0097(13) O14 0.098(3) 0.062(2) 0.0376(19) 0.0011(16) 0.0182(19) -0.026(2) O15 0.061(2) 0.0401(17) 0.0453(18) 0.0093(14) 0.0077(16) -0.0060(15) O16 0.059(2) 0.0413(17) 0.0359(17) 0.0019(13) -0.0019(15) -0.0042(15) O17 0.070(3) 0.122(4) 0.064(3) 0.038(3) -0.009(2) 0.012(3) O18 0.068(3) 0.119(4) 0.063(3) 0.025(2) -0.015(2) 0.033(2) O19 0.077(3) 0.119(4) 0.051(2) 0.024(2) -0.004(2) 0.020(3) O20 0.078(3) 0.122(4) 0.069(3) 0.034(3) -0.030(2) 0.002(3) O21 0.134(4) 0.077(3) 0.044(2) 0.0026(19) 0.005(2) -0.008(3) O22 0.115(4) 0.065(2) 0.050(2) 0.0091(18) 0.003(2) -0.011(2) O23 0.142(4) 0.068(3) 0.047(2) 0.0106(19) 0.002(2) -0.009(3) O24 0.129(4) 0.072(3) 0.053(2) 0.008(2) 0.008(2) -0.022(3) S1 0.0658(9) 0.0496(7) 0.0399(7) -0.0007(5) 0.0119(6) -0.0073(6) S2 0.0370(6) 0.0578(7) 0.0392(6) 0.0067(5) 0.0011(5) 0.0028(5) S3 0.0361(6) 0.0686(8) 0.0359(6) 0.0063(5) 0.0012(5) 0.0011(6) S4 0.0456(7) 0.0539(7) 0.0481(7) -0.0010(5) -0.0137(5) 0.0144(6) S5 0.0358(6) 0.0575(7) 0.0514(7) 0.0053(6) -0.0019(5) 0.0095(5) S6 0.0330(6) 0.0730(8) 0.0406(6) 0.0021(6) -0.0036(5) 0.0032(6) S7 0.0379(6) 0.0622(7) 0.0373(6) -0.0099(5) -0.0030(5) 0.0097(5) S8 0.0379(6) 0.0562(7) 0.0449(7) -0.0071(5) -0.0073(5) 0.0115(5) S9 0.0463(7) 0.0439(6) 0.0381(6) -0.0066(5) -0.0066(5) 0.0084(5) S10 0.0698(9) 0.0581(8) 0.0434(7) -0.0028(6) -0.0109(6) 0.0273(7) S11 0.0326(6) 0.0749(8) 0.0436(7) 0.0035(6) 0.0001(5) 0.0104(6) S12 0.0343(6) 0.0781(9) 0.0506(7) 0.0054(6) -0.0010(5) 0.0130(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 Co1 O7 2.034(3) . ? Co1 O13 2.089(3) . ? Co1 O2W 2.116(4) . ? Co1 O3W 2.121(3) . ? Co1 O13 2.128(3) 2_465 ? Co1 O1W 2.157(3) . ? Co2 O8 2.004(3) . ? Co2 O1 2.057(3) . ? Co2 O4W 2.059(3) . ? Co2 O15 2.080(3) . ? Co2 O1W 2.249(3) . ? Co2 O16 2.275(3) . ? C1 N1 1.332(6) . ? C1 N3 1.336(6) . ? C1 S1 1.756(4) . ? C2 N2 1.332(5) . ? C2 N1 1.342(5) . ? C2 S2 1.751(5) . ? C3 N2 1.319(5) . ? C3 N3 1.335(5) . ? C3 S3 1.757(4) . ? C4 C9 1.391(7) . ? C4 C5 1.395(6) . ? C4 S1 1.775(5) . ? C5 C6 1.374(7) . ? C5 H5A 0.9300 . ? C6 C7 1.387(7) . ? C6 C10 1.508(6) . ? C7 C8 1.404(7) . ? C7 H7A 0.9300 . ? C8 C9 1.387(7) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? C10 O1 1.245(5) . ? C10 O2 1.273(6) . ? C11 C12 1.381(6) . ? C11 C16 1.390(6) . ? C11 S2 1.781(4) . ? C12 C13 1.384(6) . ? C12 H12A 0.9300 . ? C13 C14 1.391(6) . ? C13 C17 1.482(6) . ? C14 C15 1.380(7) . ? C14 H14A 0.9300 . ? C15 C16 1.375(6) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 O3 1.257(6) . ? C17 O4 1.270(6) . ? C18 C19 1.378(6) . ? C18 C23 1.383(6) . ? C18 S3 1.779(4) . ? C19 C20 1.396(6) . ? C19 H19A 0.9300 . ? C20 C21 1.377(7) . ? C20 C24 1.484(7) . ? C21 C22 1.380(7) . ? C21 H21A 0.9300 . ? C22 C23 1.379(6) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 O5 1.236(6) . ? C24 O6 1.283(6) . ? C31 N6 1.331(5) . ? C31 N4 1.333(6) . ? C31 S4 1.760(4) . ? C32 N5 1.326(5) . ? C32 N4 1.352(5) . ? C32 S5 1.744(4) . ? C33 N6 1.336(5) . ? C33 N5 1.340(5) . ? C33 S6 1.746(4) . ? C34 C39 1.378(7) . ? C34 C35 1.384(6) . ? C34 S4 1.784(4) . ? C35 C36 1.404(6) . ? C35 H35A 0.9300 . ? C36 C37 1.395(6) . ? C36 C40 1.503(6) . ? C37 C38 1.382(6) . ? C37 H37A 0.9300 . ? C38 C39 1.377(6) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 O7 1.264(5) . ? C40 O8 1.266(5) . ? C41 C46 1.382(6) . ? C41 C42 1.387(6) . ? C41 S5 1.776(4) . ? C42 C43 1.390(6) . ? C42 H42A 0.9300 . ? C43 C44 1.386(6) . ? C43 C47 1.498(7) . ? C44 C45 1.385(7) . ? C44 H44A 0.9300 . ? C45 C46 1.384(7) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 O10 1.255(6) . ? C47 O9 1.262(6) . ? C48 C49 1.374(6) . ? C48 C53 1.382(7) . ? C48 S6 1.776(5) . ? C49 C50 1.393(6) . ? C49 H49A 0.9300 . ? C50 C51 1.380(7) . ? C50 C54 1.484(7) . ? C51 C52 1.391(7) . ? C51 H51A 0.9300 . ? C52 C53 1.386(7) . ? C52 H52A 0.9300 . ? C53 H53A 0.9300 . ? C54 O11 1.236(6) . ? C54 O12 1.286(6) . ? C61 N7 1.331(5) . ? C61 N9 1.333(5) . ? C61 S7 1.749(4) . ? C62 N7 1.330(5) . ? C62 N8 1.343(5) . ? C62 S8 1.760(4) . ? C63 N9 1.326(5) . ? C63 N8 1.343(5) . ? C63 S9 1.748(4) . ? C64 C69 1.377(7) . ? C64 C65 1.378(6) . ? C64 S7 1.772(4) . ? C65 C66 1.393(5) . ? C65 H65A 0.9300 . ? C66 C67 1.388(6) . ? C66 C70 1.500(6) . ? C67 C68 1.369(6) . ? C67 H67A 0.9300 . ? C68 C69 1.382(6) . ? C68 H68A 0.9300 . ? C69 H69A 0.9300 . ? C70 O14 1.238(5) . ? C70 O13 1.288(5) . ? C71 C72 1.375(6) . ? C71 C76 1.403(6) . ? C71 S8 1.784(4) . ? C72 C73 1.401(5) . ? C72 H72A 0.9300 . ? C73 C74 1.380(6) . ? C73 C77 1.490(6) . ? C74 C75 1.377(7) . ? C74 H74A 0.9300 . ? C75 C76 1.377(7) . ? C75 H75A 0.9300 . ? C76 H76A 0.9300 . ? C77 O15 1.259(5) . ? C77 O16 1.285(5) . ? C78 C79 1.369(6) . ? C78 C83 1.388(7) . ? C78 S9 1.785(5) . ? C79 C80 1.394(6) . ? C79 H79A 0.9300 . ? C80 C81 1.385(7) . ? C80 C84 1.495(7) . ? C81 C82 1.389(7) . ? C81 H81A 0.9300 . ? C82 C83 1.380(7) . ? C82 H82A 0.9300 . ? C83 H83A 0.9300 . ? C84 O17 1.260(7) . ? C84 O18 1.266(6) . ? C91 N10 1.321(5) . ? C91 N12 1.339(5) . ? C91 S10 1.761(4) . ? C92 N11 1.330(5) . ? C92 N10 1.344(5) . ? C92 S11 1.752(4) . ? C93 N11 1.333(5) . ? C93 N12 1.336(5) . ? C93 S12 1.748(4) . ? C94 C95 1.390(6) . ? C94 C99 1.393(8) . ? C94 S10 1.771(5) . ? C95 C96 1.402(7) . ? C95 H95A 0.9300 . ? C96 C97 1.380(8) . ? C96 C100 1.475(7) . ? C97 C98 1.380(8) . ? C97 H97A 0.9300 . ? C98 C99 1.391(8) . ? C98 H98A 0.9300 . ? C99 H99A 0.9300 . ? C100 O19 1.256(7) . ? C100 O20 1.270(7) . ? C101 C102 1.388(7) . ? C101 C106 1.389(7) . ? C101 S11 1.766(4) . ? C102 C103 1.384(6) . ? C102 H10A 0.9300 . ? C103 C104 1.381(7) . ? C103 C107 1.488(7) . ? C104 C105 1.378(8) . ? C104 H10B 0.9300 . ? C105 C106 1.386(7) . ? C105 H10C 0.9300 . ? C106 H10D 0.9300 . ? C107 O21 1.245(6) . ? C107 O22 1.292(6) . ? C108 C109 1.385(7) . ? C108 C113 1.392(7) . ? C108 S12 1.776(5) . ? C109 C110 1.386(6) . ? C109 H10E 0.9300 . ? C110 C111 1.392(7) . ? C110 C114 1.485(8) . ? C111 C112 1.359(8) . ? C111 H11A 0.9300 . ? C112 C113 1.375(7) . ? C112 H11B 0.9300 . ? C113 H11C 0.9300 . ? C114 O23 1.243(6) . ? C114 O24 1.292(6) . ? O4 H4A 0.8200 . ? O5W O6W 1.48(2) . ? O6 H6A 0.8200 . ? O10 H10F 0.8200 . ? O12 H12B 0.8200 . ? O13 Co1 2.128(3) 2_465 ? O18 H18A 0.8200 . ? O20 H20A 0.8200 . ? O22 H22B 0.8200 . ? O24 H24A 0.8200 . ? 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 O7 Co1 O13 176.78(13) . . ? O7 Co1 O2W 83.01(14) . . ? O13 Co1 O2W 93.79(13) . . ? O7 Co1 O3W 96.43(12) . . ? O13 Co1 O3W 86.79(12) . . ? O2W Co1 O3W 174.94(13) . . ? O7 Co1 O13 100.07(11) . 2_465 ? O13 Co1 O13 80.29(11) . 2_465 ? O2W Co1 O13 90.54(13) . 2_465 ? O3W Co1 O13 84.60(12) . 2_465 ? O7 Co1 O1W 88.77(11) . . ? O13 Co1 O1W 91.00(11) . . ? O2W Co1 O1W 92.69(13) . . ? O3W Co1 O1W 92.33(12) . . ? O13 Co1 O1W 170.90(11) 2_465 . ? O8 Co2 O1 94.52(13) . . ? O8 Co2 O4W 95.77(14) . . ? O1 Co2 O4W 86.92(14) . . ? O8 Co2 O15 153.20(13) . . ? O1 Co2 O15 110.91(13) . . ? O4W Co2 O15 93.95(14) . . ? O8 Co2 O1W 87.48(12) . . ? O1 Co2 O1W 90.06(12) . . ? O4W Co2 O1W 175.72(13) . . ? O15 Co2 O1W 84.29(12) . . ? O8 Co2 O16 94.72(12) . . ? O1 Co2 O16 170.57(12) . . ? O4W Co2 O16 90.28(13) . . ? O15 Co2 O16 60.28(11) . . ? O1W Co2 O16 92.23(11) . . ? N1 C1 N3 126.6(4) . . ? N1 C1 S1 113.1(3) . . ? N3 C1 S1 120.3(3) . . ? N2 C2 N1 126.6(4) . . ? N2 C2 S2 120.5(3) . . ? N1 C2 S2 112.9(3) . . ? N2 C3 N3 127.3(4) . . ? N2 C3 S3 121.1(3) . . ? N3 C3 S3 111.6(3) . . ? C9 C4 C5 119.8(5) . . ? C9 C4 S1 123.7(4) . . ? C5 C4 S1 116.5(4) . . ? C6 C5 C4 120.5(5) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C5 C6 C7 120.3(5) . . ? C5 C6 C10 119.2(4) . . ? C7 C6 C10 120.4(5) . . ? C6 C7 C8 119.6(5) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C9 C8 C7 120.1(5) . . ? C9 C8 H8A 120.0 . . ? C7 C8 H8A 120.0 . . ? C8 C9 C4 119.8(5) . . ? C8 C9 H9A 120.1 . . ? C4 C9 H9A 120.1 . . ? O1 C10 O2 124.0(5) . . ? O1 C10 C6 119.0(4) . . ? O2 C10 C6 117.0(4) . . ? C12 C11 C16 120.1(4) . . ? C12 C11 S2 120.4(3) . . ? C16 C11 S2 119.4(3) . . ? C11 C12 C13 119.8(4) . . ? C11 C12 H12A 120.1 . . ? C13 C12 H12A 120.1 . . ? C12 C13 C14 120.1(4) . . ? C12 C13 C17 119.9(4) . . ? C14 C13 C17 120.0(4) . . ? C15 C14 C13 119.6(4) . . ? C15 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? C16 C15 C14 120.5(4) . . ? C16 C15 H15A 119.8 . . ? C14 C15 H15A 119.8 . . ? C15 C16 C11 119.9(4) . . ? C15 C16 H16A 120.1 . . ? C11 C16 H16A 120.1 . . ? O3 C17 O4 123.0(5) . . ? O3 C17 C13 119.5(4) . . ? O4 C17 C13 117.5(4) . . ? C19 C18 C23 120.3(4) . . ? C19 C18 S3 117.3(3) . . ? C23 C18 S3 122.0(3) . . ? C18 C19 C20 119.5(4) . . ? C18 C19 H19A 120.2 . . ? C20 C19 H19A 120.2 . . ? C21 C20 C19 119.8(4) . . ? C21 C20 C24 120.9(4) . . ? C19 C20 C24 119.3(4) . . ? C20 C21 C22 120.3(4) . . ? C20 C21 H21A 119.8 . . ? C22 C21 H21A 119.8 . . ? C23 C22 C21 120.0(5) . . ? C23 C22 H22A 120.0 . . ? C21 C22 H22A 120.0 . . ? C22 C23 C18 120.0(4) . . ? C22 C23 H23A 120.0 . . ? C18 C23 H23A 120.0 . . ? O5 C24 O6 123.2(5) . . ? O5 C24 C20 122.0(4) . . ? O6 C24 C20 114.8(5) . . ? N6 C31 N4 126.2(4) . . ? N6 C31 S4 114.2(3) . . ? N4 C31 S4 119.7(3) . . ? N5 C32 N4 126.3(4) . . ? N5 C32 S5 122.1(3) . . ? N4 C32 S5 111.5(3) . . ? N6 C33 N5 125.9(4) . . ? N6 C33 S6 113.9(3) . . ? N5 C33 S6 120.2(3) . . ? C39 C34 C35 120.6(4) . . ? C39 C34 S4 121.4(3) . . ? C35 C34 S4 118.0(4) . . ? C34 C35 C36 119.5(4) . . ? C34 C35 H35A 120.2 . . ? C36 C35 H35A 120.2 . . ? C37 C36 C35 119.5(4) . . ? C37 C36 C40 120.5(4) . . ? C35 C36 C40 119.9(4) . . ? C38 C37 C36 119.4(4) . . ? C38 C37 H37A 120.3 . . ? C36 C37 H37A 120.3 . . ? C39 C38 C37 121.1(5) . . ? C39 C38 H38A 119.5 . . ? C37 C38 H38A 119.5 . . ? C38 C39 C34 119.7(4) . . ? C38 C39 H39A 120.1 . . ? C34 C39 H39A 120.1 . . ? O7 C40 O8 125.1(4) . . ? O7 C40 C36 116.6(4) . . ? O8 C40 C36 118.3(4) . . ? C46 C41 C42 119.9(4) . . ? C46 C41 S5 117.1(4) . . ? C42 C41 S5 122.4(4) . . ? C41 C42 C43 120.0(4) . . ? C41 C42 H42A 120.0 . . ? C43 C42 H42A 120.0 . . ? C44 C43 C42 120.2(4) . . ? C44 C43 C47 120.1(4) . . ? C42 C43 C47 119.8(4) . . ? C45 C44 C43 119.4(5) . . ? C45 C44 H44A 120.3 . . ? C43 C44 H44A 120.3 . . ? C46 C45 C44 120.5(5) . . ? C46 C45 H45A 119.7 . . ? C44 C45 H45A 119.7 . . ? C41 C46 C45 120.0(5) . . ? C41 C46 H46A 120.0 . . ? C45 C46 H46A 120.0 . . ? O10 C47 O9 123.1(5) . . ? O10 C47 C43 118.3(5) . . ? O9 C47 C43 118.6(4) . . ? C49 C48 C53 120.2(4) . . ? C49 C48 S6 118.0(4) . . ? C53 C48 S6 121.5(4) . . ? C48 C49 C50 119.8(4) . . ? C48 C49 H49A 120.1 . . ? C50 C49 H49A 120.1 . . ? C51 C50 C49 120.4(4) . . ? C51 C50 C54 122.1(4) . . ? C49 C50 C54 117.5(4) . . ? C50 C51 C52 119.5(5) . . ? C50 C51 H51A 120.2 . . ? C52 C51 H51A 120.2 . . ? C53 C52 C51 119.9(5) . . ? C53 C52 H52A 120.1 . . ? C51 C52 H52A 120.1 . . ? C48 C53 C52 120.1(5) . . ? C48 C53 H53A 119.9 . . ? C52 C53 H53A 119.9 . . ? O11 C54 O12 123.0(5) . . ? O11 C54 C50 119.9(4) . . ? O12 C54 C50 117.1(5) . . ? N7 C61 N9 127.1(4) . . ? N7 C61 S7 120.9(3) . . ? N9 C61 S7 112.0(3) . . ? N7 C62 N8 126.6(4) . . ? N7 C62 S8 119.9(3) . . ? N8 C62 S8 113.5(3) . . ? N9 C63 N8 125.9(4) . . ? N9 C63 S9 120.0(3) . . ? N8 C63 S9 114.1(3) . . ? C69 C64 C65 120.3(4) . . ? C69 C64 S7 122.8(3) . . ? C65 C64 S7 116.7(4) . . ? C64 C65 C66 119.7(4) . . ? C64 C65 H65A 120.1 . . ? C66 C65 H65A 120.1 . . ? C67 C66 C65 119.5(4) . . ? C67 C66 C70 122.2(4) . . ? C65 C66 C70 118.3(4) . . ? C68 C67 C66 120.2(4) . . ? C68 C67 H67A 119.9 . . ? C66 C67 H67A 119.9 . . ? C67 C68 C69 120.3(5) . . ? C67 C68 H68A 119.9 . . ? C69 C68 H68A 119.9 . . ? C64 C69 C68 119.9(4) . . ? C64 C69 H69A 120.0 . . ? C68 C69 H69A 120.0 . . ? O14 C70 O13 124.8(4) . . ? O14 C70 C66 117.7(4) . . ? O13 C70 C66 117.4(4) . . ? C72 C71 C76 119.9(4) . . ? C72 C71 S8 122.1(3) . . ? C76 C71 S8 117.8(3) . . ? C71 C72 C73 120.1(4) . . ? C71 C72 H72A 119.9 . . ? C73 C72 H72A 119.9 . . ? C74 C73 C72 119.6(4) . . ? C74 C73 C77 120.1(4) . . ? C72 C73 C77 120.3(4) . . ? C75 C74 C73 120.2(4) . . ? C75 C74 H74A 119.9 . . ? C73 C74 H74A 119.9 . . ? C76 C75 C74 120.8(5) . . ? C76 C75 H75A 119.6 . . ? C74 C75 H75A 119.6 . . ? C75 C76 C71 119.4(5) . . ? C75 C76 H76A 120.3 . . ? C71 C76 H76A 120.3 . . ? O15 C77 O16 119.1(4) . . ? O15 C77 C73 120.4(4) . . ? O16 C77 C73 120.5(4) . . ? C79 C78 C83 120.2(4) . . ? C79 C78 S9 118.6(4) . . ? C83 C78 S9 121.1(3) . . ? C78 C79 C80 120.4(5) . . ? C78 C79 H79A 119.8 . . ? C80 C79 H79A 119.8 . . ? C81 C80 C79 119.3(4) . . ? C81 C80 C84 121.0(5) . . ? C79 C80 C84 119.7(5) . . ? C80 C81 C82 120.2(5) . . ? C80 C81 H81A 119.9 . . ? C82 C81 H81A 119.9 . . ? C83 C82 C81 119.8(5) . . ? C83 C82 H82A 120.1 . . ? C81 C82 H82A 120.1 . . ? C82 C83 C78 120.0(4) . . ? C82 C83 H83A 120.0 . . ? C78 C83 H83A 120.0 . . ? O17 C84 O18 124.7(5) . . ? O17 C84 C80 117.4(5) . . ? O18 C84 C80 117.9(6) . . ? N10 C91 N12 126.6(4) . . ? N10 C91 S10 121.2(3) . . ? N12 C91 S10 112.2(3) . . ? N11 C92 N10 126.8(4) . . ? N11 C92 S11 121.3(3) . . ? N10 C92 S11 111.9(3) . . ? N11 C93 N12 126.9(4) . . ? N11 C93 S12 120.3(3) . . ? N12 C93 S12 112.8(3) . . ? C95 C94 C99 119.5(5) . . ? C95 C94 S10 117.9(4) . . ? C99 C94 S10 122.6(4) . . ? C94 C95 C96 120.1(5) . . ? C94 C95 H95A 120.0 . . ? C96 C95 H95A 120.0 . . ? C97 C96 C95 119.4(5) . . ? C97 C96 C100 119.9(5) . . ? C95 C96 C100 120.5(5) . . ? C98 C97 C96 120.9(6) . . ? C98 C97 H97A 119.5 . . ? C96 C97 H97A 119.5 . . ? C97 C98 C99 119.7(6) . . ? C97 C98 H98A 120.1 . . ? C99 C98 H98A 120.1 . . ? C98 C99 C94 120.3(5) . . ? C98 C99 H99A 119.9 . . ? C94 C99 H99A 119.9 . . ? O19 C100 O20 123.1(5) . . ? O19 C100 C96 120.2(5) . . ? O20 C100 C96 116.7(6) . . ? C102 C101 C106 119.3(4) . . ? C102 C101 S11 118.6(3) . . ? C106 C101 S11 121.9(4) . . ? C103 C102 C101 120.8(4) . . ? C103 C102 H10A 119.6 . . ? C101 C102 H10A 119.6 . . ? C104 C103 C102 119.5(5) . . ? C104 C103 C107 120.0(4) . . ? C102 C103 C107 120.4(4) . . ? C105 C104 C103 120.1(5) . . ? C105 C104 H10B 119.9 . . ? C103 C104 H10B 119.9 . . ? C104 C105 C106 120.5(5) . . ? C104 C105 H10C 119.7 . . ? C106 C105 H10C 119.7 . . ? C105 C106 C101 119.7(5) . . ? C105 C106 H10D 120.1 . . ? C101 C106 H10D 120.1 . . ? O21 C107 O22 122.7(5) . . ? O21 C107 C103 120.5(5) . . ? O22 C107 C103 116.8(4) . . ? C109 C108 C113 119.3(5) . . ? C109 C108 S12 121.3(4) . . ? C113 C108 S12 119.2(4) . . ? C108 C109 C110 119.8(5) . . ? C108 C109 H10E 120.1 . . ? C110 C109 H10E 120.1 . . ? C109 C110 C111 119.9(5) . . ? C109 C110 C114 120.3(5) . . ? C111 C110 C114 119.8(5) . . ? C112 C111 C110 120.2(5) . . ? C112 C111 H11A 119.9 . . ? C110 C111 H11A 119.9 . . ? C111 C112 C113 120.3(5) . . ? C111 C112 H11B 119.8 . . ? C113 C112 H11B 119.8 . . ? C112 C113 C108 120.5(5) . . ? C112 C113 H11C 119.8 . . ? C108 C113 H11C 119.8 . . ? O23 C114 O24 122.4(6) . . ? O23 C114 C110 121.2(5) . . ? O24 C114 C110 116.4(5) . . ? C1 N1 C2 113.1(4) . . ? C3 N2 C2 113.3(4) . . ? C3 N3 C1 113.0(4) . . ? C31 N4 C32 113.5(4) . . ? C32 N5 C33 113.8(4) . . ? C31 N6 C33 114.2(4) . . ? C62 N7 C61 113.0(3) . . ? C62 N8 C63 113.5(4) . . ? C63 N9 C61 113.8(3) . . ? C91 N10 C92 113.5(4) . . ? C92 N11 C93 113.0(4) . . ? C93 N12 C91 113.3(4) . . ? C10 O1 Co2 127.3(3) . . ? Co1 O1W Co2 116.91(12) . . ? C17 O4 H4A 109.5 . . ? C24 O6 H6A 109.5 . . ? C40 O7 Co1 124.9(3) . . ? C40 O8 Co2 125.4(3) . . ? C47 O10 H10F 109.5 . . ? C54 O12 H12B 109.5 . . ? C70 O13 Co1 124.0(3) . . ? C70 O13 Co1 133.1(3) . 2_465 ? Co1 O13 Co1 99.71(11) . 2_465 ? C77 O15 Co2 95.0(3) . . ? C77 O16 Co2 85.5(3) . . ? C84 O18 H18A 109.5 . . ? C100 O20 H20A 109.5 . . ? C107 O22 H22B 109.5 . . ? C114 O24 H24A 109.5 . . ? C1 S1 C4 102.3(2) . . ? C2 S2 C11 102.4(2) . . ? C3 S3 C18 104.3(2) . . ? C31 S4 C34 102.4(2) . . ? C32 S5 C41 105.6(2) . . ? C33 S6 C48 102.6(2) . . ? C61 S7 C64 103.7(2) . . ? C62 S8 C71 103.11(19) . . ? C63 S9 C78 102.1(2) . . ? C91 S10 C94 105.0(2) . . ? C92 S11 C101 105.1(2) . . ? C93 S12 C108 103.6(2) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4 H4A O9 0.82 1.81 2.612(5) 165.6 2_566 O10 H10F O3 0.82 1.87 2.680(5) 167.6 2_566 O6 H6A O11 0.82 1.74 2.553(5) 170.3 2_666 O12 H12B O5 0.82 1.87 2.686(5) 175.0 2_666 O18 H18A O19 0.82 1.86 2.668(5) 170.6 1_454 O20 H20A O17 0.82 1.80 2.600(6) 166.6 1_656 O22 H22B O23 0.82 1.86 2.673(6) 173.4 2_455 O24 H24A O21 0.82 1.84 2.651(6) 172.3 2_455 _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 0.656 _refine_diff_density_min -0.743 _refine_diff_density_rms 0.075 # Attachment 'Co-3.CIF' data_Co-3 _database_code_depnum_ccdc_archive 'CCDC 807564' #TrackingRef 'Co-3.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H24 Co N4 O11 S2' _chemical_formula_weight 667.52 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(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 15.839(7) _cell_length_b 7.526(3) _cell_length_c 23.941(10) _cell_angle_alpha 90.00 _cell_angle_beta 104.584(7) _cell_angle_gamma 90.00 _cell_volume 2761.9(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8242 _cell_measurement_theta_min 3.0022 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Pink _exptl_crystal_size_max 0.3400 _exptl_crystal_size_mid 0.1500 _exptl_crystal_size_min 0.0200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1372 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6715 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23033 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.0569 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6315 _reflns_number_gt 5704 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0228P)^2^+8.7353P] 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 6315 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0721 _refine_ls_wR_factor_ref 0.1312 _refine_ls_wR_factor_gt 0.1256 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.002 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 0.42474(3) -0.53287(7) 0.69891(2) 0.02713(14) Uani 1 1 d . . . C1 C -0.1117(2) -0.0710(5) 0.55719(17) 0.0309(9) Uani 1 1 d . . . C2 C -0.1331(2) 0.0285(6) 0.64008(16) 0.0306(8) Uani 1 1 d . . . C3 C -0.1913(2) 0.1748(5) 0.55841(16) 0.0288(8) Uani 1 1 d . . . C4 C 0.0028(3) -0.3544(6) 0.56665(17) 0.0325(9) Uani 1 1 d . . . C5 C 0.0921(2) -0.3303(5) 0.57572(15) 0.0284(8) Uani 1 1 d . . . H5A H 0.1138 -0.2398 0.5568 0.034 Uiso 1 1 calc R . . C6 C 0.1490(2) -0.4438(5) 0.61359(15) 0.0267(8) Uani 1 1 d . . . C7 C 0.1163(3) -0.5794(6) 0.64137(18) 0.0363(9) Uani 1 1 d . . . H7A H 0.1542 -0.6564 0.6660 0.044 Uiso 1 1 calc R . . C8 C 0.0270(3) -0.5996(6) 0.6323(2) 0.0443(11) Uani 1 1 d . . . H8A H 0.0050 -0.6893 0.6514 0.053 Uiso 1 1 calc R . . C9 C -0.0297(3) -0.4878(6) 0.5952(2) 0.0419(11) Uani 1 1 d . . . H9A H -0.0896 -0.5019 0.5894 0.050 Uiso 1 1 calc R . . C10 C 0.2462(2) -0.4193(5) 0.62512(15) 0.0271(8) Uani 1 1 d . . . C11 C -0.1675(2) 0.1822(5) 0.73610(16) 0.0296(8) Uani 1 1 d . . . C12 C -0.2559(2) 0.1800(5) 0.73178(15) 0.0254(8) Uani 1 1 d . . . H12A H -0.2882 0.0784 0.7184 0.030 Uiso 1 1 calc R . . C13 C -0.2972(2) 0.3278(5) 0.74716(15) 0.0243(7) Uani 1 1 d . . . C14 C -0.2487(3) 0.4764(6) 0.7683(2) 0.0397(10) Uani 1 1 d . . . H14A H -0.2757 0.5769 0.7783 0.048 Uiso 1 1 calc R . . C15 C -0.1183(3) 0.3282(7) 0.7586(2) 0.0492(12) Uani 1 1 d . . . H15A H -0.0583 0.3279 0.7630 0.059 Uiso 1 1 calc R . . C16 C -0.1586(3) 0.4748(7) 0.7747(3) 0.0606(16) Uani 1 1 d . . . H16A H -0.1255 0.5737 0.7899 0.073 Uiso 1 1 calc R . . C17 C -0.3946(2) 0.3212(5) 0.73960(15) 0.0249(8) Uani 1 1 d . . . C18 C -0.2696(2) 0.4698(5) 0.54703(17) 0.0299(8) Uani 1 1 d . . . C19 C -0.2978(3) 0.6007(6) 0.50540(18) 0.0396(10) Uani 1 1 d . . . H19A H -0.2913 0.5835 0.4682 0.048 Uiso 1 1 calc R . . C20 C -0.3351(3) 0.7551(6) 0.51850(18) 0.0408(10) Uani 1 1 d . . . H20A H -0.3524 0.8420 0.4903 0.049 Uiso 1 1 calc R . . C21 C -0.3473(3) 0.7827(5) 0.57287(18) 0.0352(9) Uani 1 1 d . . . C22 C -0.3168(3) 0.6543(7) 0.61476(19) 0.0469(12) Uani 1 1 d . . . H22A H -0.3232 0.6727 0.6519 0.056 Uiso 1 1 calc R . . C23 C -0.2769(3) 0.4995(6) 0.60293(18) 0.0415(11) Uani 1 1 d . . . H23A H -0.2554 0.4170 0.6319 0.050 Uiso 1 1 calc R . . C24 C -0.3945(3) 0.9403(6) 0.58555(18) 0.0379(10) Uani 1 1 d . . . N1 N -0.0950(2) -0.0943(5) 0.61437(13) 0.0325(8) Uani 1 1 d . . . N2 N -0.1803(2) 0.1666(4) 0.61559(13) 0.0297(7) Uani 1 1 d . . . N3 N -0.1605(2) 0.0563(5) 0.52649(14) 0.0328(8) Uani 1 1 d . . . N4 N -0.2344(2) 0.3152(4) 0.52816(14) 0.0327(8) Uani 1 1 d . . . H4A H -0.2413 0.3086 0.4914 0.039 Uiso 1 1 calc R . . O1 O 0.29329(17) -0.5217(4) 0.66061(12) 0.0350(7) Uani 1 1 d . . . O1W O 0.44392(19) -0.3635(4) 0.63066(13) 0.0434(8) Uani 1 1 d . . . H1WA H 0.3932 -0.3201 0.6179 0.052 Uiso 1 1 d R . . H1WB H 0.4729 -0.2675 0.6331 0.052 Uiso 1 1 d R . . O2 O 0.27511(18) -0.3009(4) 0.59717(12) 0.0362(7) Uani 1 1 d . . . O2W O 0.39855(18) -0.6879(4) 0.76357(12) 0.0350(7) Uani 1 1 d . . . H2WA H 0.4124 -0.7972 0.7672 0.042 Uiso 1 1 d R . . H2WB H 0.4067 -0.6421 0.7970 0.042 Uiso 1 1 d R . . O3 O -0.42970(17) 0.1741(3) 0.74243(13) 0.0340(6) Uani 1 1 d . . . O3W O 0.42647(19) -0.7580(4) 0.64569(13) 0.0416(7) Uani 1 1 d . . . H3WA H 0.4564 -0.8460 0.6620 0.050 Uiso 1 1 d R . . H3WB H 0.3809 -0.8168 0.6298 0.050 Uiso 1 1 d R . . O4 O -0.43781(16) 0.4631(3) 0.72718(12) 0.0319(6) Uani 1 1 d . . . O4W O 0.5205(3) -0.6310(6) 0.5573(2) 0.0818(14) Uani 1 1 d . . . H4WA H 0.5518 -0.5683 0.5842 0.098 Uiso 1 1 d R . . H4WB H 0.4721 -0.6552 0.5648 0.098 Uiso 1 1 d R . . O5W O 0.2734(2) 0.0728(5) 0.59861(15) 0.0618(10) Uani 1 1 d . . . H5WA H 0.2794 -0.0386 0.6040 0.074 Uiso 1 1 d R . . H5WB H 0.2326 0.0912 0.5685 0.074 Uiso 1 1 d R . . O5 O -0.4284(3) 0.9514(5) 0.62624(14) 0.0608(10) Uani 1 1 d . . . O6 O -0.3999(2) 1.0681(4) 0.54761(15) 0.0538(9) Uani 1 1 d . . . H6A H -0.4264 1.1525 0.5567 0.081 Uiso 1 1 calc R . . S1 S -0.06772(7) -0.21727(16) 0.51480(4) 0.0391(3) Uani 1 1 d . . . S2 S -0.11531(7) -0.00641(15) 0.71480(4) 0.0370(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 Co1 0.0202(2) 0.0248(3) 0.0355(3) 0.0006(2) 0.0054(2) 0.0003(2) C1 0.0235(19) 0.036(2) 0.034(2) -0.0020(17) 0.0079(16) 0.0035(16) C2 0.0245(19) 0.037(2) 0.0311(19) -0.0003(17) 0.0089(16) 0.0045(17) C3 0.0233(18) 0.033(2) 0.0304(19) 0.0045(16) 0.0066(16) 0.0045(16) C4 0.028(2) 0.035(2) 0.033(2) -0.0043(17) 0.0046(17) 0.0083(17) C5 0.0266(19) 0.033(2) 0.0260(18) 0.0007(16) 0.0067(16) 0.0048(16) C6 0.0241(18) 0.030(2) 0.0264(18) -0.0015(15) 0.0060(15) 0.0033(16) C7 0.029(2) 0.038(2) 0.040(2) 0.0067(19) 0.0055(18) 0.0016(18) C8 0.034(2) 0.042(3) 0.057(3) 0.013(2) 0.010(2) -0.007(2) C9 0.021(2) 0.046(3) 0.055(3) 0.000(2) 0.0037(19) -0.0009(19) C10 0.0232(18) 0.033(2) 0.0249(17) -0.0017(16) 0.0056(15) 0.0009(16) C11 0.0235(19) 0.037(2) 0.0293(19) 0.0020(17) 0.0092(16) 0.0055(17) C12 0.0241(18) 0.0226(18) 0.0285(18) 0.0028(15) 0.0051(15) 0.0002(15) C13 0.0238(18) 0.0254(19) 0.0253(17) 0.0039(15) 0.0091(15) 0.0015(15) C14 0.028(2) 0.035(2) 0.056(3) -0.014(2) 0.011(2) 0.0018(18) C15 0.020(2) 0.053(3) 0.076(3) -0.016(3) 0.014(2) -0.004(2) C16 0.031(2) 0.047(3) 0.103(4) -0.034(3) 0.015(3) -0.011(2) C17 0.0253(19) 0.0246(19) 0.0258(17) 0.0004(15) 0.0084(15) 0.0023(15) C18 0.0239(18) 0.033(2) 0.0323(19) 0.0047(17) 0.0069(16) 0.0047(16) C19 0.051(3) 0.040(2) 0.032(2) 0.0106(18) 0.017(2) 0.013(2) C20 0.051(3) 0.037(2) 0.036(2) 0.0090(19) 0.013(2) 0.008(2) C21 0.036(2) 0.029(2) 0.040(2) 0.0020(18) 0.0098(19) 0.0043(18) C22 0.056(3) 0.055(3) 0.033(2) 0.006(2) 0.018(2) 0.021(2) C23 0.049(3) 0.044(3) 0.033(2) 0.0126(19) 0.014(2) 0.021(2) C24 0.042(2) 0.038(2) 0.033(2) 0.0004(18) 0.0078(19) 0.004(2) N1 0.0325(18) 0.039(2) 0.0273(16) 0.0062(14) 0.0099(14) 0.0145(15) N2 0.0265(16) 0.0337(18) 0.0292(16) 0.0040(14) 0.0073(14) 0.0080(14) N3 0.0298(17) 0.038(2) 0.0303(16) 0.0018(15) 0.0077(14) 0.0117(15) N4 0.0335(18) 0.0366(19) 0.0284(16) 0.0033(14) 0.0085(14) 0.0108(15) O1 0.0236(13) 0.0388(16) 0.0395(15) 0.0067(13) 0.0020(12) 0.0023(12) O1W 0.0304(16) 0.0447(18) 0.0543(19) 0.0140(15) 0.0093(14) -0.0019(14) O2 0.0274(14) 0.0425(17) 0.0391(15) 0.0088(13) 0.0091(13) -0.0018(13) O2W 0.0435(17) 0.0235(14) 0.0419(16) 0.0035(12) 0.0181(14) 0.0046(12) O3 0.0278(14) 0.0194(13) 0.0559(18) 0.0069(12) 0.0127(13) 0.0008(11) O3W 0.0367(17) 0.0300(16) 0.0531(18) -0.0071(14) 0.0016(15) 0.0037(13) O4 0.0198(13) 0.0216(13) 0.0536(17) 0.0012(12) 0.0079(12) 0.0022(11) O4W 0.055(2) 0.080(3) 0.117(4) -0.035(3) 0.035(3) 0.004(2) O5W 0.067(2) 0.051(2) 0.057(2) 0.0047(18) -0.0043(19) -0.0150(19) O5 0.089(3) 0.058(2) 0.0424(18) 0.0094(17) 0.0294(19) 0.032(2) O6 0.068(2) 0.0386(19) 0.064(2) 0.0123(16) 0.0336(19) 0.0165(17) S1 0.0347(6) 0.0516(7) 0.0294(5) -0.0023(5) 0.0049(4) 0.0171(5) S2 0.0384(6) 0.0450(6) 0.0297(5) 0.0080(4) 0.0122(4) 0.0211(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 Co1 O1 2.055(3) . ? Co1 O2W 2.062(3) . ? Co1 O3 2.086(3) 2_546 ? Co1 O4 2.111(3) 1_645 ? Co1 O3W 2.124(3) . ? Co1 O1W 2.153(3) . ? C1 N3 1.330(5) . ? C1 N1 1.339(5) . ? C1 S1 1.756(4) . ? C2 N2 1.328(5) . ? C2 N1 1.336(5) . ? C2 S2 1.759(4) . ? C3 N2 1.337(5) . ? C3 N3 1.344(5) . ? C3 N4 1.363(5) . ? C4 C9 1.385(6) . ? C4 C5 1.388(5) . ? C4 S1 1.777(4) . ? C5 C6 1.397(5) . ? C5 H5A 0.9300 . ? C6 C7 1.388(6) . ? C6 C10 1.505(5) . ? C7 C8 1.385(6) . ? C7 H7A 0.9300 . ? C8 C9 1.379(6) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? C10 O1 1.246(4) . ? C10 O2 1.267(5) . ? C11 C15 1.376(6) . ? C11 C12 1.379(5) . ? C11 S2 1.780(4) . ? C12 C13 1.386(5) . ? C12 H12A 0.9300 . ? C13 C14 1.379(5) . ? C13 C17 1.507(5) . ? C14 C16 1.397(6) . ? C14 H14A 0.9300 . ? C15 C16 1.377(6) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 O3 1.248(4) . ? C17 O4 1.263(4) . ? C18 C23 1.390(5) . ? C18 C19 1.393(5) . ? C18 N4 1.413(5) . ? C19 C20 1.375(6) . ? C19 H19A 0.9300 . ? C20 C21 1.379(6) . ? C20 H20A 0.9300 . ? C21 C22 1.389(6) . ? C21 C24 1.474(6) . ? C22 C23 1.388(6) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 O5 1.227(5) . ? C24 O6 1.311(5) . ? N4 H4A 0.8600 . ? O1W H1WA 0.8498 . ? O1W H1WB 0.8500 . ? O2W H2WA 0.8500 . ? O2W H2WB 0.8500 . ? O3 Co1 2.086(3) 2_556 ? O3W H3WA 0.8499 . ? O3W H3WB 0.8500 . ? O4 Co1 2.111(3) 1_465 ? O4W H4WA 0.8502 . ? O4W H4WB 0.8501 . ? O5W H5WA 0.8500 . ? O5W H5WB 0.8503 . ? O6 H6A 0.8200 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Co1 O2W 89.16(11) . . ? O1 Co1 O3 97.59(11) . 2_546 ? O2W Co1 O3 84.13(12) . 2_546 ? O1 Co1 O4 172.32(12) . 1_645 ? O2W Co1 O4 97.90(11) . 1_645 ? O3 Co1 O4 86.22(11) 2_546 1_645 ? O1 Co1 O3W 85.96(12) . . ? O2W Co1 O3W 91.97(12) . . ? O3 Co1 O3W 174.67(12) 2_546 . ? O4 Co1 O3W 90.73(11) 1_645 . ? O1 Co1 O1W 87.59(11) . . ? O2W Co1 O1W 176.32(11) . . ? O3 Co1 O1W 94.60(12) 2_546 . ? O4 Co1 O1W 85.45(11) 1_645 . ? O3W Co1 O1W 89.51(13) . . ? N3 C1 N1 126.7(4) . . ? N3 C1 S1 113.1(3) . . ? N1 C1 S1 120.2(3) . . ? N2 C2 N1 127.4(4) . . ? N2 C2 S2 119.6(3) . . ? N1 C2 S2 113.0(3) . . ? N2 C3 N3 125.4(3) . . ? N2 C3 N4 119.9(4) . . ? N3 C3 N4 114.7(3) . . ? C9 C4 C5 120.5(4) . . ? C9 C4 S1 121.3(3) . . ? C5 C4 S1 118.1(3) . . ? C4 C5 C6 119.1(4) . . ? C4 C5 H5A 120.4 . . ? C6 C5 H5A 120.4 . . ? C7 C6 C5 120.2(4) . . ? C7 C6 C10 119.4(3) . . ? C5 C6 C10 120.4(3) . . ? C8 C7 C6 119.7(4) . . ? C8 C7 H7A 120.1 . . ? C6 C7 H7A 120.1 . . ? C9 C8 C7 120.5(4) . . ? C9 C8 H8A 119.8 . . ? C7 C8 H8A 119.8 . . ? C8 C9 C4 119.9(4) . . ? C8 C9 H9A 120.1 . . ? C4 C9 H9A 120.0 . . ? O1 C10 O2 124.1(4) . . ? O1 C10 C6 117.3(3) . . ? O2 C10 C6 118.6(3) . . ? C15 C11 C12 120.2(4) . . ? C15 C11 S2 119.4(3) . . ? C12 C11 S2 120.3(3) . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H12A 119.7 . . ? C13 C12 H12A 119.7 . . ? C14 C13 C12 119.5(4) . . ? C14 C13 C17 122.0(3) . . ? C12 C13 C17 118.6(3) . . ? C13 C14 C16 119.5(4) . . ? C13 C14 H14A 120.2 . . ? C16 C14 H14A 120.2 . . ? C11 C15 C16 119.6(4) . . ? C11 C15 H15A 120.2 . . ? C16 C15 H15A 120.2 . . ? C15 C16 C14 120.6(4) . . ? C15 C16 H16A 119.7 . . ? C14 C16 H16A 119.7 . . ? O3 C17 O4 122.7(3) . . ? O3 C17 C13 118.6(3) . . ? O4 C17 C13 118.6(3) . . ? C23 C18 C19 119.1(4) . . ? C23 C18 N4 125.1(4) . . ? C19 C18 N4 115.8(4) . . ? C20 C19 C18 120.9(4) . . ? C20 C19 H19A 119.6 . . ? C18 C19 H19A 119.6 . . ? C19 C20 C21 120.9(4) . . ? C19 C20 H20A 119.6 . . ? C21 C20 H20A 119.6 . . ? C20 C21 C22 118.1(4) . . ? C20 C21 C24 121.0(4) . . ? C22 C21 C24 120.9(4) . . ? C23 C22 C21 122.0(4) . . ? C23 C22 H22A 119.0 . . ? C21 C22 H22A 119.0 . . ? C22 C23 C18 118.9(4) . . ? C22 C23 H23A 120.5 . . ? C18 C23 H23A 120.5 . . ? O5 C24 O6 122.3(4) . . ? O5 C24 C21 124.3(4) . . ? O6 C24 C21 113.3(4) . . ? C2 N1 C1 112.6(3) . . ? C2 N2 C3 113.7(3) . . ? C1 N3 C3 114.0(3) . . ? C3 N4 C18 130.8(3) . . ? C3 N4 H4A 114.6 . . ? C18 N4 H4A 114.6 . . ? C10 O1 Co1 134.0(3) . . ? Co1 O1W H1WA 101.5 . . ? Co1 O1W H1WB 128.9 . . ? H1WA O1W H1WB 98.2 . . ? Co1 O2W H2WA 121.9 . . ? Co1 O2W H2WB 117.7 . . ? H2WA O2W H2WB 108.8 . . ? C17 O3 Co1 139.2(3) . 2_556 ? Co1 O3W H3WA 115.9 . . ? Co1 O3W H3WB 123.1 . . ? H3WA O3W H3WB 96.5 . . ? C17 O4 Co1 122.8(2) . 1_465 ? H4WA O4W H4WB 110.1 . . ? H5WA O5W H5WB 108.8 . . ? C24 O6 H6A 109.5 . . ? C1 S1 C4 103.40(19) . . ? C2 S2 C11 101.84(19) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2W H2WA O4 0.85 1.85 2.696(4) 177.5 2_536 O2W H2WB O5 0.85 1.92 2.766(4) 177.2 2_536 O3W H3WB O5W 0.85 1.87 2.719(5) 173.3 1_545 O6 H6A O4W 0.82 1.84 2.631(5) 162.9 1_475 N4 H4A O2 0.86 2.05 2.908(4) 172.3 3_556 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.342 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.068 # Attachment '807565 compound 4.CIF' data_a3 _database_code_depnum_ccdc_archive 'CCDC 807565' #TrackingRef '807565 compound 4.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H25 Co N5 O8 S3' _chemical_formula_weight 786.70 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' 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 8.119(3) _cell_length_b 15.259(5) _cell_length_c 15.648(5) _cell_angle_alpha 64.632(7) _cell_angle_beta 84.144(12) _cell_angle_gamma 80.083(11) _cell_volume 1724.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3621 _cell_measurement_theta_min 3.1321 _cell_measurement_theta_max 27.4565 _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.4000 _exptl_crystal_size_mid 0.3000 _exptl_crystal_size_min 0.0500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.515 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 806 _exptl_absorpt_coefficient_mu 0.739 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7797 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13377 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0585 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7372 _reflns_number_gt 5400 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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. Two atoms C24 and O6 are none-positive-definite, so the Uiso restraints and least-squares restraints are used in the refinement as follows: ISOR 0.02 C24 o6 Six atoms C20 C24 O5 O6 C19 C21 should be coplanar, so the following restraint is used in the refinement: FLAT C20 C24 O5 O6 C19 C21 The distances between C24 and O5, C24 and O6, C24 and C20 are out of normal ranges, so three distance restraints are used in the refinement: DFIX 1.25 C24 O5 DFIX 1.3 C24 O6 DFIX 1.5 C20 C24 ; _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^)+(0.0771P)^2^+4.0467P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7372 _refine_ls_number_parameters 457 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1001 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.1963 _refine_ls_wR_factor_gt 0.1767 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.06921(7) 0.36537(4) -0.60360(4) 0.02820(18) Uani 1 1 d . . . C1 C 0.1599(7) -0.0240(4) -0.1669(3) 0.0449(12) Uani 1 1 d . . . C2 C 0.0298(7) -0.0704(4) -0.2552(4) 0.0494(13) Uani 1 1 d . . . C3 C 0.2538(8) -0.1664(4) -0.1754(4) 0.0553(15) Uani 1 1 d . . . C4 C 0.0275(7) 0.1552(4) -0.1716(3) 0.0460(13) Uani 1 1 d . . . C5 C 0.0353(7) 0.2173(3) -0.2669(3) 0.0397(11) Uani 1 1 d . . . H5A H 0.1291 0.2088 -0.3035 0.048 Uiso 1 1 calc R . . C6 C -0.0939(6) 0.2915(3) -0.3085(3) 0.0354(10) Uani 1 1 d . . . C7 C -0.2316(8) 0.3045(4) -0.2520(4) 0.0535(15) Uani 1 1 d . . . H7A H -0.3197 0.3543 -0.2787 0.064 Uiso 1 1 calc R . . C8 C -0.2379(9) 0.2438(5) -0.1565(4) 0.073(2) Uani 1 1 d . . . H8A H -0.3297 0.2536 -0.1192 0.088 Uiso 1 1 calc R . . C9 C -0.1094(8) 0.1688(4) -0.1160(4) 0.0608(16) Uani 1 1 d . . . H9A H -0.1147 0.1277 -0.0518 0.073 Uiso 1 1 calc R . . C10 C -0.0861(6) 0.3528(3) -0.4133(3) 0.0323(10) Uani 1 1 d . . . C11 C -0.2429(7) 0.0589(4) -0.3573(4) 0.0524(14) Uani 1 1 d . . . C12 C -0.2194(7) 0.1323(4) -0.4463(4) 0.0489(13) Uani 1 1 d . . . H12A H -0.1372 0.1205 -0.4875 0.059 Uiso 1 1 calc R . . C13 C -0.3181(6) 0.2240(4) -0.4747(4) 0.0428(11) Uani 1 1 d . . . C14 C -0.4402(7) 0.2396(5) -0.4126(4) 0.0574(15) Uani 1 1 d . . . H14A H -0.5089 0.2997 -0.4312 0.069 Uiso 1 1 calc R . . C15 C -0.4613(8) 0.1672(6) -0.3236(5) 0.0713(19) Uani 1 1 d . . . H15A H -0.5428 0.1793 -0.2822 0.086 Uiso 1 1 calc R . . C16 C -0.3637(8) 0.0770(5) -0.2948(5) 0.0676(18) Uani 1 1 d . . . H16A H -0.3784 0.0286 -0.2343 0.081 Uiso 1 1 calc R . . C17 C -0.2815(6) 0.3033(4) -0.5700(4) 0.0447(12) Uani 1 1 d . . . C18 C 0.5287(6) -0.2815(3) -0.0687(3) 0.0551(15) Uani 1 1 d G . . C19 C 0.5313(6) -0.3574(3) 0.0190(3) 0.0552(15) Uani 1 1 d GD . . H19A H 0.4636 -0.4055 0.0332 0.066 Uiso 1 1 calc R . . C20 C 0.6325(7) -0.3631(5) 0.0860(3) 0.096(3) Uani 1 1 d GD . . C21 C 0.7312(7) -0.2927(6) 0.0651(5) 0.173(8) Uani 1 1 d GD . . H21A H 0.8005 -0.2963 0.1106 0.207 Uiso 1 1 calc R . . C22 C 0.7286(7) -0.2169(5) -0.0226(7) 0.176(8) Uani 1 1 d G . . H22A H 0.7963 -0.1687 -0.0368 0.212 Uiso 1 1 calc R . . C23 C 0.6274(7) -0.2112(3) -0.0896(5) 0.105(3) Uani 1 1 d G . . H23A H 0.6259 -0.1594 -0.1493 0.126 Uiso 1 1 calc R . . C24 C 0.6325(12) -0.4455(9) 0.1827(5) 0.161(6) Uani 1 1 d DU . . C31 C 0.4445(5) 0.0475(3) -0.5143(3) 0.0302(9) Uani 1 1 d . . . C32 C 0.3087(6) 0.0628(3) -0.4587(3) 0.0413(11) Uani 1 1 d . . . H32A H 0.2851 0.0121 -0.4012 0.050 Uiso 1 1 calc R . . C33 C 0.2088(6) 0.1518(3) -0.4875(3) 0.0388(11) Uani 1 1 d . . . H33A H 0.1194 0.1592 -0.4477 0.047 Uiso 1 1 calc R . . C34 C 0.3647(6) 0.2156(3) -0.6224(3) 0.0418(12) Uani 1 1 d . . . H34A H 0.3871 0.2681 -0.6788 0.050 Uiso 1 1 calc R . . C35 C 0.4706(6) 0.1276(4) -0.5977(4) 0.0473(13) Uani 1 1 d . . . H35A H 0.5607 0.1224 -0.6378 0.057 Uiso 1 1 calc R . . C36 C 0.0215(6) 0.4798(3) -0.9490(3) 0.0387(11) Uani 1 1 d . . . C37 C -0.0033(10) 0.3873(4) -0.8857(4) 0.0637(18) Uani 1 1 d . . . H37A H -0.0430 0.3464 -0.9065 0.076 Uiso 1 1 calc R . . C38 C 0.0301(9) 0.3542(4) -0.7909(4) 0.0603(17) Uani 1 1 d . . . H38A H 0.0121 0.2908 -0.7502 0.072 Uiso 1 1 calc R . . C39 C 0.1167(8) 0.4944(4) -0.8162(3) 0.0523(14) Uani 1 1 d . . . H39A H 0.1616 0.5323 -0.7936 0.063 Uiso 1 1 calc R . . C40 C 0.0866(8) 0.5334(4) -0.9114(4) 0.0553(15) Uani 1 1 d . . . H40A H 0.1101 0.5961 -0.9507 0.066 Uiso 1 1 calc R . . N1 N 0.0343(6) -0.0025(3) -0.2242(3) 0.0459(10) Uani 1 1 d . . . N2 N 0.1361(7) -0.1530(3) -0.2352(3) 0.0632(14) Uani 1 1 d . . . N3 N 0.2743(6) -0.1050(3) -0.1381(3) 0.0505(11) Uani 1 1 d . . . N4 N 0.2318(5) 0.2288(2) -0.5691(2) 0.0300(8) Uani 1 1 d . . . N5 N 0.0855(5) 0.4066(3) -0.7551(3) 0.0373(9) Uani 1 1 d . . . O1 O -0.1990(4) 0.4236(2) -0.4487(2) 0.0409(8) Uani 1 1 d . . . O1W O -0.0809(4) 0.5013(2) -0.6250(2) 0.0396(8) Uani 1 1 d . . . O2 O 0.0322(4) 0.3260(2) -0.4589(2) 0.0396(8) Uani 1 1 d . . . O2W O 0.2697(5) 0.4366(3) -0.6146(3) 0.0417(8) Uani 1 1 d . . . O3 O -0.1356(4) 0.2990(3) -0.6023(3) 0.0446(8) Uani 1 1 d . . . O4 O -0.4009(5) 0.3683(3) -0.6120(3) 0.0680(13) Uani 1 1 d . . . O5 O 0.5780(14) -0.5143(6) 0.1987(6) 0.229(8) Uani 1 1 d D . . O6 O 0.6885(12) -0.4183(10) 0.2441(6) 0.235(6) Uani 1 1 d DU . . H6A H 0.7579 -0.4624 0.2777 0.353 Uiso 1 1 calc R . . S1 S 0.1916(2) 0.05734(10) -0.11993(9) 0.0533(4) Uani 1 1 d . . . S2 S -0.1259(2) -0.05908(11) -0.33039(13) 0.0672(5) Uani 1 1 d . . . S3 S 0.3899(3) -0.27683(12) -0.15172(11) 0.0748(6) Uani 1 1 d . . . H2WA H 0.245(8) 0.478(5) -0.593(5) 0.07(2) Uiso 1 1 d . . . H2WB H 0.358(9) 0.411(5) -0.603(5) 0.07(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0302(4) 0.0250(3) 0.0246(3) -0.0082(2) -0.0034(2) 0.0042(2) C1 0.057(3) 0.035(2) 0.029(2) -0.0027(19) -0.001(2) 0.000(2) C2 0.064(4) 0.033(3) 0.041(3) -0.006(2) -0.007(3) -0.004(2) C3 0.076(4) 0.041(3) 0.033(3) -0.010(2) -0.005(3) 0.016(3) C4 0.067(4) 0.034(2) 0.032(2) -0.011(2) -0.005(2) 0.001(2) C5 0.048(3) 0.040(3) 0.029(2) -0.014(2) -0.001(2) 0.001(2) C6 0.044(3) 0.030(2) 0.034(2) -0.0158(19) 0.000(2) -0.002(2) C7 0.060(4) 0.043(3) 0.047(3) -0.017(2) 0.014(3) 0.006(3) C8 0.090(5) 0.058(4) 0.049(3) -0.015(3) 0.030(3) 0.008(3) C9 0.084(5) 0.051(3) 0.033(3) -0.009(2) 0.015(3) -0.005(3) C10 0.037(3) 0.029(2) 0.031(2) -0.0146(18) -0.0027(19) 0.0009(19) C11 0.051(4) 0.042(3) 0.061(4) -0.015(3) -0.017(3) -0.009(3) C12 0.040(3) 0.048(3) 0.059(3) -0.022(3) -0.006(2) -0.003(2) C13 0.031(3) 0.038(3) 0.057(3) -0.017(2) -0.003(2) -0.005(2) C14 0.040(3) 0.063(4) 0.066(4) -0.026(3) -0.001(3) -0.001(3) C15 0.050(4) 0.089(5) 0.068(4) -0.029(4) 0.006(3) -0.005(4) C16 0.059(4) 0.070(4) 0.063(4) -0.013(3) -0.006(3) -0.018(3) C17 0.033(3) 0.038(3) 0.063(3) -0.021(2) 0.000(2) -0.010(2) C18 0.059(4) 0.038(3) 0.044(3) -0.003(2) 0.003(3) 0.010(3) C19 0.046(3) 0.049(3) 0.049(3) -0.008(3) 0.001(3) 0.013(3) C20 0.066(5) 0.139(8) 0.061(4) -0.044(5) -0.027(4) 0.064(5) C21 0.086(9) 0.264(19) 0.239(17) -0.197(16) -0.096(10) 0.099(11) C22 0.051(7) 0.162(13) 0.39(3) -0.185(16) -0.044(10) 0.014(7) C23 0.077(6) 0.052(4) 0.142(8) -0.005(5) 0.015(6) -0.002(4) C24 0.101(7) 0.266(14) 0.034(4) -0.032(6) -0.031(4) 0.114(9) C31 0.026(2) 0.028(2) 0.033(2) -0.0124(17) -0.0037(17) 0.0045(17) C32 0.046(3) 0.031(2) 0.034(2) -0.0069(19) 0.006(2) 0.004(2) C33 0.038(3) 0.034(2) 0.036(2) -0.012(2) 0.004(2) 0.008(2) C34 0.043(3) 0.029(2) 0.038(3) -0.0046(19) 0.004(2) 0.005(2) C35 0.039(3) 0.038(3) 0.043(3) -0.005(2) 0.011(2) 0.010(2) C36 0.044(3) 0.037(2) 0.026(2) -0.0076(19) 0.001(2) 0.004(2) C37 0.129(6) 0.033(3) 0.031(3) -0.012(2) -0.010(3) -0.015(3) C38 0.117(6) 0.030(2) 0.028(2) -0.006(2) -0.007(3) -0.009(3) C39 0.067(4) 0.056(3) 0.032(3) -0.009(2) -0.008(2) -0.024(3) C40 0.071(4) 0.049(3) 0.032(3) 0.003(2) -0.008(3) -0.025(3) N1 0.051(3) 0.035(2) 0.044(2) -0.0107(19) -0.011(2) 0.0026(19) N2 0.086(4) 0.045(3) 0.050(3) -0.016(2) -0.017(3) 0.012(3) N3 0.060(3) 0.043(2) 0.036(2) -0.0078(19) -0.007(2) 0.007(2) N4 0.033(2) 0.0253(17) 0.0290(18) -0.0109(14) -0.0059(15) 0.0043(15) N5 0.047(2) 0.0319(19) 0.0255(18) -0.0067(15) -0.0016(16) -0.0001(17) O1 0.043(2) 0.0386(18) 0.0374(18) -0.0174(15) -0.0046(15) 0.0092(15) O1W 0.040(2) 0.0277(16) 0.0436(18) -0.0116(14) -0.0049(15) 0.0084(14) O2 0.050(2) 0.0347(17) 0.0270(16) -0.0127(13) -0.0015(14) 0.0117(15) O2W 0.031(2) 0.0375(19) 0.059(2) -0.0254(18) -0.0031(17) 0.0032(16) O3 0.032(2) 0.0442(19) 0.055(2) -0.0195(17) 0.0004(16) -0.0035(15) O4 0.033(2) 0.050(2) 0.095(3) -0.011(2) -0.004(2) 0.0075(19) O5 0.279(12) 0.089(5) 0.139(7) 0.052(5) 0.131(8) 0.086(6) O6 0.168(8) 0.379(14) 0.113(6) -0.101(8) -0.076(6) 0.109(9) S1 0.0705(10) 0.0448(7) 0.0360(7) -0.0097(6) -0.0151(6) 0.0018(7) S2 0.0852(13) 0.0370(7) 0.0770(11) -0.0164(7) -0.0334(9) -0.0049(7) S3 0.1033(15) 0.0591(9) 0.0468(8) -0.0213(7) -0.0203(9) 0.0351(9) _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 O2W 2.063(4) . ? Co1 O2 2.082(3) . ? Co1 O3 2.085(4) . ? Co1 O1W 2.126(3) . ? Co1 N4 2.147(3) . ? Co1 N5 2.172(4) . ? C1 N1 1.331(7) . ? C1 N3 1.344(7) . ? C1 S1 1.754(6) . ? C2 N1 1.326(7) . ? C2 N2 1.332(7) . ? C2 S2 1.751(6) . ? C3 N2 1.334(8) . ? C3 N3 1.338(7) . ? C3 S3 1.761(5) . ? C4 C9 1.384(8) . ? C4 C5 1.385(6) . ? C4 S1 1.777(5) . ? C5 C6 1.380(7) . ? C5 H5A 0.9300 . ? C6 C7 1.394(7) . ? C6 C10 1.501(6) . ? C7 C8 1.381(8) . ? C7 H7A 0.9300 . ? C8 C9 1.380(9) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? C10 O1 1.250(5) . ? C10 O2 1.255(5) . ? C11 C12 1.383(8) . ? C11 C16 1.391(9) . ? C11 S2 1.779(6) . ? C12 C13 1.397(7) . ? C12 H12A 0.9300 . ? C13 C14 1.380(8) . ? C13 C17 1.504(7) . ? C14 C15 1.374(9) . ? C14 H14A 0.9300 . ? C15 C16 1.375(9) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 O3 1.241(6) . ? C17 O4 1.263(6) . ? C18 C23 1.357(3) . ? C18 C19 1.365(3) . ? C18 S3 1.776(5) . ? C19 C20 1.362(3) . ? C19 H19A 0.9300 . ? C20 C21 1.358(3) . ? C20 C24 1.497(10) . ? C21 C22 1.364(3) . ? C21 H21A 0.9300 . ? C22 C23 1.362(3) . ? C22 H22A 0.9300 . ? C23 H23A 0.9300 . ? C24 O5 1.128(14) . ? C24 O6 1.341(13) . ? C31 C35 1.381(6) . ? C31 C32 1.385(6) . ? C31 C31 1.479(8) 2_654 ? C32 C33 1.370(6) . ? C32 H32A 0.9300 . ? C33 N4 1.337(6) . ? C33 H33A 0.9300 . ? C34 N4 1.336(6) . ? C34 C35 1.385(6) . ? C34 H34A 0.9300 . ? C35 H35A 0.9300 . ? C36 C37 1.367(7) . ? C36 C40 1.386(7) . ? C36 C36 1.498(9) 2_563 ? C37 C38 1.387(7) . ? C37 H37A 0.9300 . ? C38 N5 1.310(7) . ? C38 H38A 0.9300 . ? C39 N5 1.321(6) . ? C39 C40 1.378(7) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? O2W H2WA 0.82(7) . ? O2W H2WB 0.75(7) . ? O6 H6A 0.8200 . ? 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 O2W Co1 O2 93.67(15) . . ? O2W Co1 O3 176.14(15) . . ? O2 Co1 O3 89.91(14) . . ? O2W Co1 O1W 85.56(15) . . ? O2 Co1 O1W 87.28(12) . . ? O3 Co1 O1W 93.16(14) . . ? O2W Co1 N4 90.98(15) . . ? O2 Co1 N4 87.75(12) . . ? O3 Co1 N4 90.61(14) . . ? O1W Co1 N4 173.76(13) . . ? O2W Co1 N5 90.50(16) . . ? O2 Co1 N5 175.21(15) . . ? O3 Co1 N5 85.87(15) . . ? O1W Co1 N5 90.70(14) . . ? N4 Co1 N5 94.54(14) . . ? N1 C1 N3 127.1(5) . . ? N1 C1 S1 120.7(4) . . ? N3 C1 S1 112.2(4) . . ? N1 C2 N2 126.7(5) . . ? N1 C2 S2 121.6(4) . . ? N2 C2 S2 111.7(4) . . ? N2 C3 N3 126.3(5) . . ? N2 C3 S3 111.7(4) . . ? N3 C3 S3 122.0(5) . . ? C9 C4 C5 120.0(5) . . ? C9 C4 S1 119.5(4) . . ? C5 C4 S1 120.5(4) . . ? C6 C5 C4 121.0(5) . . ? C6 C5 H5A 119.5 . . ? C4 C5 H5A 119.5 . . ? C5 C6 C7 118.6(4) . . ? C5 C6 C10 119.5(4) . . ? C7 C6 C10 121.9(4) . . ? C8 C7 C6 120.3(5) . . ? C8 C7 H7A 119.8 . . ? C6 C7 H7A 119.8 . . ? C9 C8 C7 120.6(5) . . ? C9 C8 H8A 119.7 . . ? C7 C8 H8A 119.7 . . ? C8 C9 C4 119.4(5) . . ? C8 C9 H9A 120.3 . . ? C4 C9 H9A 120.3 . . ? O1 C10 O2 125.2(4) . . ? O1 C10 C6 118.4(4) . . ? O2 C10 C6 116.3(4) . . ? C12 C11 C16 119.8(6) . . ? C12 C11 S2 117.8(5) . . ? C16 C11 S2 122.2(5) . . ? C11 C12 C13 120.6(5) . . ? C11 C12 H12A 119.7 . . ? C13 C12 H12A 119.7 . . ? C14 C13 C12 118.7(5) . . ? C14 C13 C17 122.6(5) . . ? C12 C13 C17 118.6(5) . . ? C15 C14 C13 120.7(6) . . ? C15 C14 H14A 119.7 . . ? C13 C14 H14A 119.7 . . ? C14 C15 C16 120.9(6) . . ? C14 C15 H15A 119.5 . . ? C16 C15 H15A 119.5 . . ? C15 C16 C11 119.3(6) . . ? C15 C16 H16A 120.4 . . ? C11 C16 H16A 120.4 . . ? O3 C17 O4 124.8(5) . . ? O3 C17 C13 117.2(5) . . ? O4 C17 C13 118.0(5) . . ? C23 C18 C19 120.0 . . ? C23 C18 S3 122.0(3) . . ? C19 C18 S3 118.0(3) . . ? C20 C19 C18 120.3 . . ? C20 C19 H19A 119.8 . . ? C18 C19 H19A 119.8 . . ? C21 C20 C19 119.7 . . ? C21 C20 C24 120.2(7) . . ? C19 C20 C24 120.1(7) . . ? C20 C21 C22 120.0 . . ? C20 C21 H21A 120.0 . . ? C22 C21 H21A 120.0 . . ? C23 C22 C21 120.3 . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C18 C23 C22 119.7 . . ? C18 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? O5 C24 O6 127.9(11) . . ? O5 C24 C20 122.6(10) . . ? O6 C24 C20 109.1(11) . . ? C35 C31 C32 115.2(4) . . ? C35 C31 C31 122.4(5) . 2_654 ? C32 C31 C31 122.4(5) . 2_654 ? C33 C32 C31 120.7(4) . . ? C33 C32 H32A 119.6 . . ? C31 C32 H32A 119.6 . . ? N4 C33 C32 124.1(4) . . ? N4 C33 H33A 118.0 . . ? C32 C33 H33A 118.0 . . ? N4 C34 C35 123.1(4) . . ? N4 C34 H34A 118.4 . . ? C35 C34 H34A 118.4 . . ? C31 C35 C34 121.0(4) . . ? C31 C35 H35A 119.5 . . ? C34 C35 H35A 119.5 . . ? C37 C36 C40 115.0(4) . . ? C37 C36 C36 122.3(6) . 2_563 ? C40 C36 C36 122.7(5) . 2_563 ? C36 C37 C38 120.6(5) . . ? C36 C37 H37A 119.7 . . ? C38 C37 H37A 119.7 . . ? N5 C38 C37 124.1(5) . . ? N5 C38 H38A 117.9 . . ? C37 C38 H38A 117.9 . . ? N5 C39 C40 123.9(5) . . ? N5 C39 H39A 118.0 . . ? C40 C39 H39A 118.0 . . ? C39 C40 C36 120.5(5) . . ? C39 C40 H40A 119.8 . . ? C36 C40 H40A 119.8 . . ? C2 N1 C1 113.2(4) . . ? C2 N2 C3 113.9(5) . . ? C3 N3 C1 112.7(5) . . ? C34 N4 C33 115.8(4) . . ? C34 N4 Co1 124.0(3) . . ? C33 N4 Co1 120.1(3) . . ? C38 N5 C39 115.8(4) . . ? C38 N5 Co1 120.9(3) . . ? C39 N5 Co1 121.7(3) . . ? C10 O2 Co1 130.8(3) . . ? Co1 O2W H2WA 111(5) . . ? Co1 O2W H2WB 124(5) . . ? H2WA O2W H2WB 112(7) . . ? C17 O3 Co1 134.0(3) . . ? C24 O6 H6A 109.5 . . ? C1 S1 C4 101.4(3) . . ? C2 S2 C11 105.2(3) . . ? C3 S3 C18 103.8(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2W H2WA O1 0.82(7) 1.85(7) 2.670(5) 175(7) 2_564 O2W H2WB O4 0.75(7) 1.96(7) 2.695(6) 163(7) 1_655 O6 H6A O1W 0.82 1.94 2.654(8) 144.6 1_646 _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 1.643 _refine_diff_density_min -1.336 _refine_diff_density_rms 0.090