# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 10-09-07 _publ_contact_author_name 'Pierre Braunstein' _publ_contact_author_address ; Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE ; _publ_contact_author_phone 0390241308 _publ_contact_author_fax 0390241322 _publ_contact_author_email braunst@chimie.u-strasbg.fr _publ_requested_category FM _publ_section_title ; Assembling metals and clusters around an octaphosphine ligand based on N-substituted bis(diphenylphosphanyl)amines: structural characterization of dendrimer-like Co12 and Co16 branched clusters. ; loop_ _publ_author_name _publ_author_address 'Rodriguez-Zubiri Mirea' ; Laboratoire de Chimie de coordination, UMR CNRS 7177 Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG, France ; 'Gallo Vito' ; Laboratoire de Chimie de coordination, UMR CNRS 7177 Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG, France ; 'Rose Jacky' ; Laboratoire de Chimie de coordination, UMR CNRS 7177 Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG, France ; 'Welter Richard' ; Laboratoire DECOMET, UMR CNRS 7177 Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG, France ; 'Braunstein Pierre' ; Laboratoire de Chimie de coordination, UMR CNRS 7177 Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG, France ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. Dowty, E. (1994). ATOMS for Mac. Version 3.0. Shape Software, 521 Hidden Valley Road, Kingsport, TN 37663, E-U. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. University of Gottingen. Germany. Spek, A.L., PLATON 98, Utrecht University, The Netherland, 1998. ; data_spider_Co12 _database_code_depnum_ccdc_archive 'CCDC 659619' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C146 H106 Cl4 Co12 N4 O28 P8 S4, 3(C H2 Cl2), 2(C6 H14)' _chemical_formula_sum 'C161 H140 Cl10 Co12 N4 O28 P8 S4' _chemical_formula_weight 4016.43 _chemical_absolute_configuration ? 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.034(5) _cell_length_b 19.519(5) _cell_length_c 23.247(7) _cell_angle_alpha 90.00 _cell_angle_beta 111.493(10) _cell_angle_gamma 90.00 _cell_volume 8881(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 21809 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 29.131 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4072 _exptl_absorpt_coefficient_mu 1.424 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 KappaCCD _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43501 _diffrn_reflns_av_R_equivalents 0.0720 _diffrn_reflns_av_sigmaI/netI 0.1131 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 29.14 _reflns_number_total 23877 _reflns_number_gt 14910 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0600P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23877 _refine_ls_number_parameters 1035 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1655 _refine_ls_R_factor_gt 0.0968 _refine_ls_wR_factor_ref 0.2051 _refine_ls_wR_factor_gt 0.1745 _refine_ls_goodness_of_fit_ref 1.227 _refine_ls_restrained_S_all 1.227 _refine_ls_shift/su_max 0.008 _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 0.10647(4) -0.22367(4) 0.25815(3) 0.03086(18) Uani 1 1 d . . . Co2 Co 0.23096(4) -0.23408(4) 0.31046(3) 0.03055(18) Uani 1 1 d . . . Co3 Co 0.16929(5) -0.31569(4) 0.22750(4) 0.0437(2) Uani 1 1 d . . . Co4 Co -0.09261(4) 0.43381(4) 0.21777(4) 0.0371(2) Uani 1 1 d . . . Co5 Co -0.17225(4) 0.52946(4) 0.17238(4) 0.03496(19) Uani 1 1 d . . . Co6 Co -0.16011(4) 0.48059(4) 0.27452(3) 0.02882(17) Uani 1 1 d . . . Cl1 Cl 0.18506(8) -0.16909(8) 0.16787(7) 0.0447(4) Uani 1 1 d . . . Cl2 Cl -0.25411(8) 0.38448(8) 0.15572(7) 0.0438(4) Uani 1 1 d . . . Cl3 Cl -0.2862(2) 0.52134(18) 0.43998(17) 0.1375(12) Uani 1 1 d . . . Cl4 Cl -0.35783(17) 0.39961(19) 0.44947(18) 0.1403(13) Uani 1 1 d . . . Cl5 Cl 0.5847(3) 0.6270(2) 0.4901(2) 0.0826(13) Uani 0.50 1 d PD . . Cl6 Cl 0.4632(3) 0.7034(3) 0.4737(3) 0.143(3) Uani 0.50 1 d PD . . S1 S 0.13124(8) 0.08055(7) 0.42446(7) 0.0366(3) Uani 1 1 d . . . S2 S -0.02858(8) 0.19815(7) 0.47654(7) 0.0385(4) Uani 1 1 d . . . P1 P 0.10035(7) -0.11587(7) 0.27925(6) 0.0279(3) Uani 1 1 d . . . P2 P 0.24007(7) -0.13954(7) 0.36395(6) 0.0281(3) Uani 1 1 d . . . P3 P -0.05532(8) 0.34619(7) 0.27931(7) 0.0327(3) Uani 1 1 d . . . P4 P -0.15801(7) 0.38900(7) 0.32879(6) 0.0278(3) Uani 1 1 d . . . O1 O -0.1983(3) 0.4969(3) 0.0430(2) 0.0710(15) Uani 1 1 d . . . O2 O -0.2966(2) 0.6051(3) 0.1583(2) 0.0592(13) Uani 1 1 d . . . O3 O -0.0675(3) 0.6383(2) 0.2010(3) 0.0638(14) Uani 1 1 d . . . O4 O -0.2783(3) 0.5429(3) 0.2905(3) 0.0655(14) Uani 1 1 d . . . O5 O -0.0535(3) 0.5767(3) 0.3472(3) 0.085(2) Uani 1 1 d . . . O6 O 0.2863(3) -0.3557(4) 0.1950(3) 0.094(2) Uani 1 1 d . . . O7 O 0.3657(3) -0.2393(3) 0.3027(3) 0.0693(15) Uani 1 1 d . . . O8 O 0.1656(3) -0.4291(3) 0.3105(3) 0.0773(17) Uani 1 1 d . . . O9 O 0.2518(3) -0.3313(3) 0.4120(2) 0.0631(14) Uani 1 1 d . . . O10 O 0.0591(3) -0.3358(3) 0.1079(3) 0.092(2) Uani 1 1 d . . . O11 O -0.0773(4) 0.3751(4) 0.1090(3) 0.105(2) Uani 1 1 d . . . O12 O 0.0297(3) 0.5208(3) 0.2703(4) 0.096(2) Uani 1 1 d . . . O14 O -0.0196(2) -0.2219(3) 0.1498(2) 0.0618(14) Uani 1 1 d . . . O17 O 0.0699(3) -0.3047(3) 0.3481(3) 0.0732(16) Uani 1 1 d . . . N1 N 0.1693(2) -0.0886(2) 0.34051(19) 0.0265(9) Uani 1 1 d . . . N2 N -0.0966(2) 0.3321(2) 0.3289(2) 0.0300(10) Uani 1 1 d . . . C1 C 0.1159(3) 0.0803(3) 0.4965(3) 0.0335(13) Uani 1 1 d . . . H1A H 0.1572 0.0622 0.5296 0.040 Uiso 1 1 calc . . . H1B H 0.1097 0.1283 0.5073 0.040 Uiso 1 1 calc . . . C2 C 0.1475(3) -0.0099(3) 0.4182(3) 0.0312(12) Uani 1 1 d . . . H2A H 0.1842 -0.0263 0.4563 0.037 Uiso 1 1 calc . . . H2B H 0.1057 -0.0371 0.4117 0.037 Uiso 1 1 calc . . . C3 C 0.1693(3) -0.0166(3) 0.3627(3) 0.0315(12) Uani 1 1 d . . . H3A H 0.1382 0.0113 0.3283 0.038 Uiso 1 1 calc . . . H3B H 0.2159 0.0026 0.3739 0.038 Uiso 1 1 calc . . . C4 C 0.2425(3) -0.2924(3) 0.3736(3) 0.0418(15) Uani 1 1 d . . . C5 C 0.1649(4) -0.3862(4) 0.2776(4) 0.0560(19) Uani 1 1 d . . . C6 C 0.2416(4) -0.3400(4) 0.2074(3) 0.063(2) Uani 1 1 d . . . C7 C 0.1021(4) -0.3293(4) 0.1544(4) 0.064(2) Uani 1 1 d . . . C8 C 0.3138(3) -0.2368(3) 0.3065(3) 0.0438(15) Uani 1 1 d . . . C9 C 0.1764(3) -0.2181(3) 0.2269(3) 0.0336(13) Uani 1 1 d . . . C10 C 0.0299(3) -0.2228(3) 0.1923(3) 0.0394(14) Uani 1 1 d . . . C11 C 0.0833(3) -0.2715(3) 0.3147(3) 0.0446(15) Uani 1 1 d . . . C12 C 0.2571(3) -0.1593(3) 0.4449(2) 0.0309(12) Uani 1 1 d . . . C13 C 0.2041(3) -0.1638(3) 0.4664(3) 0.0343(13) Uani 1 1 d . . . H13 H 0.1591 -0.1522 0.4397 0.041 Uiso 1 1 calc . . . C14 C 0.2159(3) -0.1852(3) 0.5269(3) 0.0403(14) Uani 1 1 d . . . H14 H 0.1794 -0.1879 0.5416 0.048 Uiso 1 1 calc . . . C15 C 0.2826(4) -0.2026(3) 0.5654(3) 0.0481(17) Uani 1 1 d . . . H15 H 0.2916 -0.2167 0.6068 0.058 Uiso 1 1 calc . . . C16 C 0.3352(4) -0.1993(3) 0.5435(3) 0.0501(18) Uani 1 1 d . . . H16 H 0.3801 -0.2120 0.5696 0.060 Uiso 1 1 calc . . . C17 C 0.3229(3) -0.1778(3) 0.4840(3) 0.0422(15) Uani 1 1 d . . . H17 H 0.3596 -0.1755 0.4695 0.051 Uiso 1 1 calc . . . C18 C 0.3096(3) -0.0819(3) 0.3670(3) 0.0358(13) Uani 1 1 d . . . C19 C 0.3473(3) -0.0435(3) 0.4185(3) 0.0468(16) Uani 1 1 d . . . H19 H 0.3360 -0.0449 0.4545 0.056 Uiso 1 1 calc . . . C20 C 0.4015(4) -0.0032(4) 0.4180(4) 0.060(2) Uani 1 1 d . . . H20 H 0.4273 0.0228 0.4534 0.072 Uiso 1 1 calc . . . C21 C 0.4174(4) -0.0013(4) 0.3658(5) 0.066(2) Uani 1 1 d . . . H21 H 0.4554 0.0250 0.3658 0.079 Uiso 1 1 calc . . . C22 C 0.3791(4) -0.0369(3) 0.3134(4) 0.0565(19) Uani 1 1 d . . . H22 H 0.3896 -0.0341 0.2770 0.068 Uiso 1 1 calc . . . C23 C 0.3249(3) -0.0769(3) 0.3143(3) 0.0422(15) Uani 1 1 d . . . H23 H 0.2979 -0.1011 0.2782 0.051 Uiso 1 1 calc . . . C24 C 0.0281(3) -0.0897(3) 0.3003(3) 0.0323(12) Uani 1 1 d . . . C25 C -0.0077(3) -0.0289(3) 0.2796(3) 0.0407(14) Uani 1 1 d . . . H25 H 0.0049 0.0002 0.2528 0.049 Uiso 1 1 calc . . . C26 C -0.0614(3) -0.0099(3) 0.2974(3) 0.0484(16) Uani 1 1 d . . . H26 H -0.0854 0.0316 0.2826 0.058 Uiso 1 1 calc . . . C27 C -0.0795(3) -0.0506(4) 0.3357(3) 0.0518(18) Uani 1 1 d . . . H27 H -0.1168 -0.0381 0.3472 0.062 Uiso 1 1 calc . . . C28 C -0.0437(3) -0.1105(4) 0.3582(3) 0.0477(16) Uani 1 1 d . . . H28 H -0.0557 -0.1382 0.3864 0.057 Uiso 1 1 calc . . . C29 C 0.0094(3) -0.1304(3) 0.3401(3) 0.0383(14) Uani 1 1 d . . . H29 H 0.0329 -0.1721 0.3550 0.046 Uiso 1 1 calc . . . C30 C 0.0956(3) -0.0575(3) 0.2169(3) 0.0334(13) Uani 1 1 d . . . C31 C 0.1508(3) -0.0165(3) 0.2186(3) 0.0402(14) Uani 1 1 d . . . H31 H 0.1916 -0.0172 0.2543 0.048 Uiso 1 1 calc . . . C32 C 0.1469(4) 0.0246(4) 0.1696(3) 0.0536(18) Uani 1 1 d . . . H32 H 0.1848 0.0524 0.1719 0.064 Uiso 1 1 calc . . . C33 C 0.0886(5) 0.0261(4) 0.1169(4) 0.066(2) Uani 1 1 d . . . H33 H 0.0866 0.0549 0.0834 0.079 Uiso 1 1 calc . . . C34 C 0.0330(4) -0.0145(4) 0.1130(3) 0.062(2) Uani 1 1 d . . . H34 H -0.0071 -0.0139 0.0767 0.074 Uiso 1 1 calc . . . C35 C 0.0367(3) -0.0562(3) 0.1630(3) 0.0452(16) Uani 1 1 d . . . H35 H -0.0013 -0.0841 0.1604 0.054 Uiso 1 1 calc . . . C36 C -0.0288(3) 0.1257(3) 0.4275(3) 0.0350(13) Uani 1 1 d . . . H36A H -0.0743 0.1214 0.3941 0.042 Uiso 1 1 calc . . . H36B H 0.0055 0.1330 0.4081 0.042 Uiso 1 1 calc . . . C37 C -0.0264(3) 0.2689(3) 0.4269(3) 0.0388(14) Uani 1 1 d . . . H37A H -0.0260 0.3126 0.4486 0.047 Uiso 1 1 calc . . . H37B H 0.0162 0.2664 0.4182 0.047 Uiso 1 1 calc . . . C38 C -0.0875(3) 0.2681(3) 0.3660(3) 0.0354(13) Uani 1 1 d . . . H38A H -0.0823 0.2292 0.3408 0.042 Uiso 1 1 calc . . . H38B H -0.1294 0.2601 0.3749 0.042 Uiso 1 1 calc . . . C39 C -0.2490(3) 0.5753(3) 0.1636(3) 0.0414(15) Uani 1 1 d . . . C40 C -0.1873(4) 0.5106(3) 0.0933(3) 0.0481(16) Uani 1 1 d . . . C41 C -0.1079(3) 0.5972(3) 0.1911(3) 0.0444(15) Uani 1 1 d . . . C42 C -0.1870(3) 0.4394(3) 0.1969(3) 0.0323(12) Uani 1 1 d . . . C43 C -0.2332(3) 0.5176(3) 0.2838(3) 0.0408(14) Uani 1 1 d . . . C44 C -0.0945(3) 0.5377(3) 0.3208(3) 0.0473(16) Uani 1 1 d . . . C45 C -0.0168(4) 0.4856(4) 0.2491(4) 0.060(2) Uani 1 1 d . . . C46 C -0.0840(4) 0.3980(4) 0.1522(4) 0.065(2) Uani 1 1 d . . . C47 C 0.0343(3) 0.3604(3) 0.3269(3) 0.0420(15) Uani 1 1 d . . . C48 C 0.0839(3) 0.3488(4) 0.3010(4) 0.059(2) Uani 1 1 d . . . H48 H 0.0715 0.3283 0.2613 0.071 Uiso 1 1 calc . . . C49 C 0.1508(4) 0.3672(5) 0.3335(5) 0.078(3) Uani 1 1 d . . . H49 H 0.1843 0.3590 0.3159 0.094 Uiso 1 1 calc . . . C50 C 0.1697(4) 0.3968(5) 0.3903(5) 0.077(3) Uani 1 1 d . . . H50 H 0.2162 0.4086 0.4122 0.092 Uiso 1 1 calc . . . C51 C 0.1219(4) 0.4097(4) 0.4157(4) 0.062(2) Uani 1 1 d . . . H51 H 0.1349 0.4307 0.4553 0.074 Uiso 1 1 calc . . . C52 C 0.0537(3) 0.3920(3) 0.3835(3) 0.0455(16) Uani 1 1 d . . . H52 H 0.0204 0.4019 0.4010 0.055 Uiso 1 1 calc . . . C53 C -0.0563(3) 0.2620(3) 0.2442(3) 0.0423(15) Uani 1 1 d . . . C54 C -0.0035(4) 0.2138(4) 0.2693(4) 0.060(2) Uani 1 1 d . . . H54 H 0.0340 0.2242 0.3062 0.072 Uiso 1 1 calc . . . C55 C -0.0062(5) 0.1515(4) 0.2404(4) 0.079(3) Uani 1 1 d . . . H55 H 0.0302 0.1196 0.2568 0.094 Uiso 1 1 calc . . . C56 C -0.0612(6) 0.1353(4) 0.1880(4) 0.085(3) Uani 1 1 d . . . H56 H -0.0627 0.0926 0.1680 0.102 Uiso 1 1 calc . . . C57 C -0.1144(5) 0.1814(4) 0.1646(4) 0.075(2) Uani 1 1 d . . . H57 H -0.1533 0.1698 0.1293 0.090 Uiso 1 1 calc . . . C58 C -0.1109(4) 0.2440(3) 0.1923(3) 0.0519(17) Uani 1 1 d . . . H58 H -0.1471 0.2758 0.1752 0.062 Uiso 1 1 calc . . . C59 C -0.2371(3) 0.3390(3) 0.3024(3) 0.0337(13) Uani 1 1 d . . . C60 C -0.2432(3) 0.2781(3) 0.2703(3) 0.0441(15) Uani 1 1 d . . . H60 H -0.2048 0.2597 0.2634 0.053 Uiso 1 1 calc . . . C61 C -0.3054(4) 0.2437(4) 0.2480(3) 0.057(2) Uani 1 1 d . . . H61 H -0.3094 0.2018 0.2262 0.068 Uiso 1 1 calc . . . C62 C -0.3609(4) 0.2708(4) 0.2576(4) 0.067(2) Uani 1 1 d . . . H62 H -0.4035 0.2473 0.2423 0.080 Uiso 1 1 calc . . . C63 C -0.3557(3) 0.3316(4) 0.2894(4) 0.058(2) Uani 1 1 d . . . H63 H -0.3945 0.3497 0.2959 0.070 Uiso 1 1 calc . . . C64 C -0.2939(3) 0.3662(3) 0.3118(3) 0.0430(15) Uani 1 1 d . . . H64 H -0.2902 0.4082 0.3334 0.052 Uiso 1 1 calc . . . C65 C -0.1410(3) 0.3996(3) 0.4110(3) 0.0311(12) Uani 1 1 d . . . C66 C -0.1671(3) 0.3554(3) 0.4439(3) 0.0398(14) Uani 1 1 d . . . H66 H -0.1992 0.3212 0.4224 0.048 Uiso 1 1 calc . . . C67 C -0.1470(4) 0.3605(4) 0.5073(3) 0.0510(17) Uani 1 1 d . . . H67 H -0.1649 0.3295 0.5290 0.061 Uiso 1 1 calc . . . C68 C -0.1015(4) 0.4098(4) 0.5392(3) 0.0515(17) Uani 1 1 d . . . H68 H -0.0875 0.4130 0.5829 0.062 Uiso 1 1 calc . . . C69 C -0.0764(4) 0.4542(4) 0.5076(3) 0.0526(17) Uani 1 1 d . . . H69 H -0.0451 0.4888 0.5294 0.063 Uiso 1 1 calc . . . C70 C -0.0962(3) 0.4494(3) 0.4434(3) 0.0393(14) Uani 1 1 d . . . H70 H -0.0784 0.4810 0.4220 0.047 Uiso 1 1 calc . . . C71 C -0.0655(3) 0.0220(3) 0.4707(2) 0.0298(12) Uani 1 1 d . . . H71 H -0.1111 0.0377 0.4505 0.036 Uiso 1 1 calc . . . C72 C -0.0123(3) 0.0612(3) 0.4656(2) 0.0304(12) Uani 1 1 d . . . C73 C 0.0549(3) 0.0390(3) 0.4961(2) 0.0295(12) Uani 1 1 d . . . C74 C 0.3172(7) 0.1718(9) 0.4647(6) 0.137(5) Uani 1 1 d . . . H74A H 0.3420 0.1584 0.5077 0.205 Uiso 1 1 calc . . . H74B H 0.3498 0.1868 0.4461 0.205 Uiso 1 1 calc . . . H74C H 0.2911 0.1325 0.4416 0.205 Uiso 1 1 calc . . . C75 C 0.2672(10) 0.2318(9) 0.4625(7) 0.167(7) Uani 1 1 d . . . H75A H 0.2897 0.2763 0.4622 0.200 Uiso 1 1 calc . . . H75B H 0.2259 0.2285 0.4244 0.200 Uiso 1 1 calc . . . C76 C 0.2474(9) 0.2274(7) 0.5190(5) 0.144(7) Uani 1 1 d . . . H76A H 0.2349 0.1792 0.5230 0.173 Uiso 1 1 calc . . . H76B H 0.2886 0.2379 0.5557 0.173 Uiso 1 1 calc . . . C77 C 0.1977(7) 0.2662(6) 0.5213(6) 0.101(4) Uani 1 1 d . . . H77A H 0.1562 0.2509 0.4868 0.122 Uiso 1 1 calc . . . H77B H 0.2079 0.3129 0.5104 0.122 Uiso 1 1 calc . . . C78 C 0.1764(9) 0.2747(8) 0.5768(8) 0.166(6) Uani 1 1 d . . . H78A H 0.1480 0.2347 0.5779 0.199 Uiso 1 1 calc . . . H78B H 0.2183 0.2725 0.6145 0.199 Uiso 1 1 calc . . . C79 C 0.1377(14) 0.3383(9) 0.5814(7) 0.252(13) Uani 1 1 d . . . H79A H 0.1627 0.3790 0.5770 0.378 Uiso 1 1 calc . . . H79B H 0.1328 0.3393 0.6218 0.378 Uiso 1 1 calc . . . H79C H 0.0923 0.3378 0.5486 0.378 Uiso 1 1 calc . . . C80 C -0.3018(5) 0.4634(6) 0.4895(5) 0.103(3) Uani 1 1 d . . . H80A H -0.2581 0.4423 0.5162 0.123 Uiso 1 1 calc . . . H80B H -0.3213 0.4879 0.5165 0.123 Uiso 1 1 calc . . . C81 C 0.5366(17) 0.6981(18) 0.457(3) 0.09(2) Uiso 0.15 1 d PD . . H81A H 0.5644 0.7397 0.4731 0.111 Uiso 0.15 1 calc P . . H81B H 0.5241 0.6964 0.4121 0.111 Uiso 0.15 1 calc P . . C82 C 0.5446(5) 0.6831(9) 0.5229(5) 0.065(6) Uiso 0.35 1 d PD . . H82A H 0.5424 0.6624 0.5610 0.078 Uiso 0.35 1 calc P . . H82B H 0.5720 0.7256 0.5347 0.078 Uiso 0.35 1 calc P . . 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 0.0289(4) 0.0293(4) 0.0303(4) -0.0014(3) 0.0060(3) -0.0028(3) Co2 0.0302(4) 0.0302(4) 0.0280(4) -0.0010(3) 0.0068(3) 0.0035(3) Co3 0.0481(5) 0.0338(4) 0.0411(5) -0.0095(4) 0.0068(4) 0.0042(4) Co4 0.0380(4) 0.0309(4) 0.0480(5) 0.0153(4) 0.0224(4) 0.0093(3) Co5 0.0386(4) 0.0281(4) 0.0359(4) 0.0126(3) 0.0108(4) 0.0043(3) Co6 0.0273(4) 0.0247(4) 0.0316(4) 0.0072(3) 0.0075(3) 0.0021(3) Cl1 0.0441(9) 0.0559(9) 0.0366(8) 0.0058(7) 0.0178(7) 0.0035(7) Cl2 0.0474(9) 0.0378(8) 0.0373(8) 0.0025(6) 0.0049(7) -0.0074(7) Cl3 0.176(3) 0.104(2) 0.137(3) 0.032(2) 0.063(3) 0.012(2) Cl4 0.103(2) 0.131(3) 0.147(3) 0.024(2) -0.002(2) -0.012(2) Cl5 0.101(3) 0.082(3) 0.063(3) -0.022(2) 0.028(2) -0.003(3) Cl6 0.106(4) 0.119(5) 0.161(6) -0.075(5) -0.001(4) 0.031(4) S1 0.0485(9) 0.0257(7) 0.0411(8) 0.0014(6) 0.0228(7) 0.0028(6) S2 0.0493(9) 0.0268(7) 0.0399(8) 0.0114(6) 0.0168(7) 0.0126(6) P1 0.0249(7) 0.0286(7) 0.0268(7) 0.0014(6) 0.0053(6) 0.0011(6) P2 0.0236(7) 0.0317(7) 0.0257(7) -0.0020(6) 0.0051(6) 0.0020(6) P3 0.0315(8) 0.0273(7) 0.0405(8) 0.0095(6) 0.0147(7) 0.0068(6) P4 0.0248(7) 0.0248(7) 0.0312(7) 0.0074(6) 0.0071(6) 0.0014(5) O1 0.093(4) 0.080(4) 0.041(3) 0.010(3) 0.026(3) 0.008(3) O2 0.042(3) 0.062(3) 0.066(3) 0.014(3) 0.011(2) 0.019(2) O3 0.057(3) 0.038(3) 0.090(4) 0.008(3) 0.019(3) -0.007(2) O4 0.060(3) 0.065(3) 0.079(4) 0.014(3) 0.036(3) 0.027(3) O5 0.089(4) 0.087(4) 0.059(3) 0.005(3) 0.003(3) -0.052(4) O6 0.093(5) 0.113(5) 0.086(4) -0.015(4) 0.046(4) 0.040(4) O7 0.047(3) 0.074(4) 0.098(4) 0.006(3) 0.040(3) 0.015(3) O8 0.085(4) 0.047(3) 0.085(4) 0.005(3) 0.013(3) -0.020(3) O9 0.084(4) 0.051(3) 0.047(3) 0.016(2) 0.015(3) 0.000(3) O10 0.103(5) 0.066(4) 0.066(4) -0.024(3) -0.018(4) 0.020(3) O11 0.165(7) 0.099(5) 0.079(4) 0.015(4) 0.078(5) 0.047(5) O12 0.041(3) 0.052(3) 0.195(7) 0.022(4) 0.042(4) 0.002(3) O14 0.045(3) 0.058(3) 0.059(3) -0.008(2) -0.009(3) -0.005(2) O17 0.088(4) 0.064(3) 0.078(4) 0.029(3) 0.044(3) 0.001(3) N1 0.023(2) 0.026(2) 0.026(2) -0.0008(18) 0.0037(19) 0.0030(17) N2 0.030(2) 0.022(2) 0.038(3) 0.0107(19) 0.013(2) 0.0035(18) C1 0.041(3) 0.028(3) 0.033(3) 0.001(2) 0.015(3) 0.003(2) C2 0.033(3) 0.025(3) 0.033(3) 0.000(2) 0.010(2) 0.003(2) C3 0.026(3) 0.029(3) 0.039(3) 0.000(2) 0.011(2) 0.001(2) C4 0.048(4) 0.037(3) 0.036(3) -0.001(3) 0.011(3) 0.001(3) C5 0.048(4) 0.046(4) 0.060(5) -0.011(4) 0.004(4) -0.007(3) C6 0.076(6) 0.060(5) 0.045(4) -0.011(4) 0.014(4) 0.016(4) C7 0.081(6) 0.042(4) 0.049(4) -0.019(3) 0.001(4) 0.010(4) C8 0.040(4) 0.044(4) 0.048(4) 0.000(3) 0.017(3) 0.011(3) C9 0.033(3) 0.036(3) 0.029(3) 0.000(2) 0.008(2) 0.004(2) C10 0.037(3) 0.035(3) 0.041(3) -0.005(3) 0.007(3) -0.004(3) C11 0.045(4) 0.039(3) 0.050(4) 0.005(3) 0.017(3) -0.001(3) C12 0.035(3) 0.028(3) 0.026(3) 0.001(2) 0.007(2) 0.006(2) C13 0.041(3) 0.024(3) 0.033(3) 0.003(2) 0.009(3) 0.005(2) C14 0.056(4) 0.029(3) 0.037(3) -0.003(3) 0.018(3) -0.005(3) C15 0.072(5) 0.031(3) 0.030(3) -0.001(3) 0.007(3) 0.003(3) C16 0.051(4) 0.049(4) 0.031(3) -0.004(3) -0.008(3) 0.010(3) C17 0.038(3) 0.047(4) 0.034(3) 0.002(3) 0.005(3) 0.011(3) C18 0.025(3) 0.036(3) 0.046(4) -0.001(3) 0.013(3) 0.003(2) C19 0.034(3) 0.048(4) 0.053(4) -0.015(3) 0.010(3) -0.005(3) C20 0.045(4) 0.050(4) 0.079(5) -0.022(4) 0.015(4) -0.018(3) C21 0.047(4) 0.042(4) 0.114(7) -0.002(4) 0.036(5) -0.008(3) C22 0.060(5) 0.041(4) 0.080(5) 0.001(4) 0.039(4) -0.004(3) C23 0.038(3) 0.038(3) 0.052(4) 0.001(3) 0.019(3) 0.002(3) C24 0.023(3) 0.040(3) 0.030(3) -0.005(2) 0.006(2) -0.001(2) C25 0.033(3) 0.040(3) 0.047(4) 0.000(3) 0.012(3) 0.005(3) C26 0.038(4) 0.047(4) 0.059(4) -0.008(3) 0.015(3) 0.007(3) C27 0.027(3) 0.074(5) 0.053(4) -0.029(4) 0.013(3) -0.005(3) C28 0.036(3) 0.069(5) 0.041(4) -0.009(3) 0.017(3) -0.010(3) C29 0.026(3) 0.051(4) 0.034(3) 0.001(3) 0.007(3) 0.002(3) C30 0.039(3) 0.028(3) 0.030(3) 0.005(2) 0.009(3) 0.006(2) C31 0.039(3) 0.044(3) 0.038(3) 0.001(3) 0.013(3) -0.003(3) C32 0.055(4) 0.054(4) 0.054(4) 0.016(3) 0.022(4) -0.009(3) C33 0.087(6) 0.056(5) 0.053(5) 0.023(4) 0.025(4) -0.003(4) C34 0.068(5) 0.064(5) 0.040(4) 0.015(4) 0.004(4) 0.004(4) C35 0.047(4) 0.040(3) 0.038(4) 0.009(3) 0.003(3) 0.000(3) C36 0.041(3) 0.030(3) 0.034(3) 0.008(2) 0.015(3) 0.007(2) C37 0.040(3) 0.029(3) 0.045(4) 0.017(3) 0.012(3) 0.008(2) C38 0.037(3) 0.028(3) 0.042(3) 0.012(3) 0.017(3) 0.004(2) C39 0.045(4) 0.031(3) 0.040(3) 0.009(3) 0.005(3) 0.003(3) C40 0.054(4) 0.040(4) 0.050(4) 0.014(3) 0.018(3) 0.002(3) C41 0.051(4) 0.032(3) 0.045(4) 0.015(3) 0.012(3) 0.008(3) C42 0.035(3) 0.026(3) 0.032(3) 0.008(2) 0.008(2) 0.002(2) C43 0.041(4) 0.036(3) 0.046(4) 0.011(3) 0.018(3) 0.008(3) C44 0.046(4) 0.048(4) 0.040(4) 0.015(3) 0.007(3) -0.011(3) C45 0.037(4) 0.042(4) 0.102(6) 0.023(4) 0.029(4) 0.011(3) C46 0.086(6) 0.051(4) 0.069(5) 0.025(4) 0.043(5) 0.024(4) C47 0.034(3) 0.037(3) 0.056(4) 0.017(3) 0.018(3) 0.007(3) C48 0.036(4) 0.077(5) 0.069(5) 0.020(4) 0.024(4) 0.017(4) C49 0.033(4) 0.122(8) 0.084(6) 0.027(6) 0.025(4) 0.012(5) C50 0.033(4) 0.092(7) 0.095(7) 0.014(6) 0.011(4) -0.003(4) C51 0.042(4) 0.061(5) 0.073(5) -0.004(4) 0.009(4) -0.006(3) C52 0.041(4) 0.038(3) 0.054(4) 0.004(3) 0.014(3) 0.001(3) C53 0.055(4) 0.029(3) 0.052(4) 0.006(3) 0.030(3) 0.008(3) C54 0.070(5) 0.044(4) 0.063(5) 0.008(3) 0.021(4) 0.017(4) C55 0.104(7) 0.045(5) 0.085(6) 0.003(4) 0.032(6) 0.031(5) C56 0.146(9) 0.039(4) 0.075(6) -0.004(4) 0.046(6) 0.018(5) C57 0.100(7) 0.050(5) 0.064(5) -0.008(4) 0.017(5) 0.010(4) C58 0.062(5) 0.042(4) 0.048(4) -0.002(3) 0.015(4) 0.007(3) C59 0.030(3) 0.034(3) 0.032(3) 0.013(2) 0.005(2) -0.002(2) C60 0.046(4) 0.042(4) 0.039(3) 0.010(3) 0.008(3) -0.005(3) C61 0.054(5) 0.044(4) 0.054(4) 0.012(3) -0.002(4) -0.019(3) C62 0.039(4) 0.071(5) 0.067(5) 0.033(4) -0.008(4) -0.025(4) C63 0.028(3) 0.066(5) 0.073(5) 0.033(4) 0.011(3) -0.002(3) C64 0.031(3) 0.048(4) 0.049(4) 0.013(3) 0.014(3) 0.001(3) C65 0.025(3) 0.032(3) 0.033(3) 0.008(2) 0.008(2) 0.007(2) C66 0.042(3) 0.042(3) 0.034(3) 0.010(3) 0.012(3) -0.001(3) C67 0.058(4) 0.059(4) 0.040(4) 0.010(3) 0.022(3) -0.006(3) C68 0.059(4) 0.060(4) 0.034(4) 0.004(3) 0.015(3) -0.011(3) C69 0.054(4) 0.059(4) 0.043(4) -0.007(3) 0.016(3) -0.011(3) C70 0.041(3) 0.042(3) 0.036(3) 0.003(3) 0.016(3) -0.005(3) C71 0.032(3) 0.027(3) 0.027(3) 0.002(2) 0.006(2) 0.012(2) C72 0.039(3) 0.022(3) 0.030(3) 0.004(2) 0.012(2) 0.006(2) C73 0.034(3) 0.028(3) 0.027(3) 0.001(2) 0.011(2) 0.007(2) C74 0.100(9) 0.202(16) 0.103(9) 0.040(10) 0.030(7) -0.038(10) C75 0.225(19) 0.165(15) 0.117(11) 0.066(11) 0.070(12) 0.033(13) C76 0.216(17) 0.120(11) 0.056(6) -0.002(7) 0.003(9) -0.106(11) C77 0.108(9) 0.078(8) 0.110(10) 0.034(7) 0.030(8) 0.011(6) C78 0.203(17) 0.118(12) 0.152(14) -0.017(10) 0.037(13) 0.027(11) C79 0.48(4) 0.157(15) 0.106(11) 0.021(10) 0.088(16) 0.17(2) C80 0.091(7) 0.100(8) 0.099(8) 0.019(6) 0.014(6) -0.008(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 C10 1.769(6) . ? Co1 C11 1.818(7) . ? Co1 C9 1.867(6) . ? Co1 P1 2.1750(17) . ? Co1 Co2 2.4583(12) . ? Co1 Co3 2.4841(12) . ? Co2 C8 1.780(7) . ? Co2 C4 1.801(7) . ? Co2 C9 1.885(5) . ? Co2 P2 2.1942(16) . ? Co2 Co3 2.4711(12) . ? Co3 C7 1.787(7) . ? Co3 C6 1.809(9) . ? Co3 C5 1.827(9) . ? Co3 C9 1.911(6) . ? Co4 C46 1.747(9) . ? Co4 C45 1.800(8) . ? Co4 C42 1.867(6) . ? Co4 P3 2.1829(16) . ? Co4 Co6 2.4416(12) . ? Co4 Co5 2.4718(11) . ? Co5 C40 1.785(8) . ? Co5 C39 1.791(7) . ? Co5 C41 1.827(7) . ? Co5 C42 1.907(5) . ? Co5 Co6 2.4836(12) . ? Co6 C43 1.782(6) . ? Co6 C44 1.794(7) . ? Co6 C42 1.864(6) . ? Co6 P4 2.1792(15) . ? Cl1 C9 1.737(6) . ? Cl2 C42 1.752(6) . ? Cl3 C80 1.729(11) . ? Cl4 C80 1.733(11) . ? Cl5 C82 1.7196(11) . ? Cl5 C81 1.7200(11) . ? Cl6 C82 1.7196(11) . ? Cl6 C81 1.7199(11) . ? S1 C2 1.814(5) . ? S1 C1 1.818(6) . ? S2 C37 1.811(6) . ? S2 C36 1.816(6) . ? P1 N1 1.703(4) . ? P1 C30 1.818(6) . ? P1 C24 1.831(6) . ? P2 N1 1.706(4) . ? P2 C12 1.824(6) . ? P2 C18 1.827(6) . ? P3 N2 1.701(5) . ? P3 C47 1.824(6) . ? P3 C53 1.831(6) . ? P4 N2 1.703(4) . ? P4 C65 1.822(6) . ? P4 C59 1.830(6) . ? O1 C40 1.139(8) . ? O2 C39 1.126(7) . ? O3 C41 1.129(7) . ? O4 C43 1.128(7) . ? O5 C44 1.145(7) . ? O6 C6 1.124(9) . ? O7 C8 1.127(7) . ? O8 C5 1.131(9) . ? O9 C4 1.134(7) . ? O10 C7 1.136(8) . ? O11 C46 1.153(9) . ? O12 C45 1.150(9) . ? O14 C10 1.143(7) . ? O17 C11 1.123(7) . ? N1 C3 1.497(7) . ? N2 C38 1.488(7) . ? C1 C73 1.513(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.525(8) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C12 C13 1.379(8) . ? C12 C17 1.398(8) . ? C13 C14 1.400(8) . ? C13 H13 0.9500 . ? C14 C15 1.402(9) . ? C14 H14 0.9500 . ? C15 C16 1.377(10) . ? C15 H15 0.9500 . ? C16 C17 1.376(9) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C23 1.377(9) . ? C18 C19 1.389(8) . ? C19 C20 1.389(10) . ? C19 H19 0.9500 . ? C20 C21 1.373(11) . ? C20 H20 0.9500 . ? C21 C22 1.378(11) . ? C21 H21 0.9500 . ? C22 C23 1.389(9) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C29 1.382(8) . ? C24 C25 1.395(8) . ? C25 C26 1.387(9) . ? C25 H25 0.9500 . ? C26 C27 1.347(10) . ? C26 H26 0.9500 . ? C27 C28 1.386(10) . ? C27 H27 0.9500 . ? C28 C29 1.387(9) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.398(8) . ? C30 C35 1.403(8) . ? C31 C32 1.371(9) . ? C31 H31 0.9500 . ? C32 C33 1.379(10) . ? C32 H32 0.9500 . ? C33 C34 1.387(11) . ? C33 H33 0.9500 . ? C34 C35 1.399(9) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C72 1.506(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.524(8) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C47 C52 1.374(9) . ? C47 C48 1.400(9) . ? C48 C49 1.379(11) . ? C48 H48 0.9500 . ? C49 C50 1.361(13) . ? C49 H49 0.9500 . ? C50 C51 1.364(12) . ? C50 H50 0.9500 . ? C51 C52 1.397(9) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C58 1.371(9) . ? C53 C54 1.408(9) . ? C54 C55 1.382(11) . ? C54 H54 0.9500 . ? C55 C56 1.374(13) . ? C55 H55 0.9500 . ? C56 C57 1.383(12) . ? C56 H56 0.9500 . ? C57 C58 1.372(10) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C60 1.385(9) . ? C59 C64 1.396(8) . ? C60 C61 1.390(9) . ? C60 H60 0.9500 . ? C61 C62 1.373(12) . ? C61 H61 0.9500 . ? C62 C63 1.382(12) . ? C62 H62 0.9500 . ? C63 C64 1.386(9) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C70 1.373(8) . ? C65 C66 1.390(8) . ? C66 C67 1.382(9) . ? C66 H66 0.9500 . ? C67 C68 1.368(9) . ? C67 H67 0.9500 . ? C68 C69 1.361(9) . ? C68 H68 0.9500 . ? C69 C70 1.397(9) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C73 1.392(7) 3_556 ? C71 C72 1.395(8) . ? C71 H71 0.9500 . ? C72 C73 1.397(7) . ? C73 C71 1.392(7) 3_556 ? C74 C75 1.56(2) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C76 1.52(2) . ? C75 H75A 0.9899 . ? C75 H75B 0.9901 . ? C76 C77 1.31(2) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.52(2) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.51(2) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? 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 C10 Co1 C11 103.3(3) . . ? C10 Co1 C9 105.1(3) . . ? C11 Co1 C9 140.2(3) . . ? C10 Co1 P1 94.3(2) . . ? C11 Co1 P1 106.3(2) . . ? C9 Co1 P1 98.73(18) . . ? C10 Co1 Co2 153.6(2) . . ? C11 Co1 Co2 96.8(2) . . ? C9 Co1 Co2 49.37(17) . . ? P1 Co1 Co2 96.24(5) . . ? C10 Co1 Co3 99.8(2) . . ? C11 Co1 Co3 98.5(2) . . ? C9 Co1 Co3 49.65(17) . . ? P1 Co1 Co3 147.77(6) . . ? Co2 Co1 Co3 59.99(3) . . ? C8 Co2 C4 100.4(3) . . ? C8 Co2 C9 100.9(3) . . ? C4 Co2 C9 142.5(3) . . ? C8 Co2 P2 99.8(2) . . ? C4 Co2 P2 96.4(2) . . ? C9 Co2 P2 109.80(18) . . ? C8 Co2 Co1 149.6(2) . . ? C4 Co2 Co1 104.9(2) . . ? C9 Co2 Co1 48.75(18) . . ? P2 Co2 Co1 93.83(5) . . ? C8 Co2 Co3 100.6(2) . . ? C4 Co2 Co3 96.0(2) . . ? C9 Co2 Co3 49.84(17) . . ? P2 Co2 Co3 153.69(5) . . ? Co1 Co2 Co3 60.52(3) . . ? C7 Co3 C6 99.3(4) . . ? C7 Co3 C5 106.7(3) . . ? C6 Co3 C5 102.1(4) . . ? C7 Co3 C9 100.3(3) . . ? C6 Co3 C9 100.6(3) . . ? C5 Co3 C9 141.1(3) . . ? C7 Co3 Co2 147.5(2) . . ? C6 Co3 Co2 96.9(2) . . ? C5 Co3 Co2 97.1(2) . . ? C9 Co3 Co2 48.92(16) . . ? C7 Co3 Co1 93.5(2) . . ? C6 Co3 Co1 148.1(3) . . ? C5 Co3 Co1 101.9(2) . . ? C9 Co3 Co1 48.14(17) . . ? Co2 Co3 Co1 59.49(3) . . ? C46 Co4 C45 102.6(4) . . ? C46 Co4 C42 103.7(3) . . ? C45 Co4 C42 140.5(3) . . ? C46 Co4 P3 97.5(2) . . ? C45 Co4 P3 97.0(2) . . ? C42 Co4 P3 108.01(17) . . ? C46 Co4 Co6 152.7(3) . . ? C45 Co4 Co6 100.1(3) . . ? C42 Co4 Co6 49.07(18) . . ? P3 Co4 Co6 94.55(5) . . ? C46 Co4 Co5 101.6(2) . . ? C45 Co4 Co5 96.3(2) . . ? C42 Co4 Co5 49.79(16) . . ? P3 Co4 Co5 153.65(6) . . ? Co6 Co4 Co5 60.72(3) . . ? C40 Co5 C39 100.0(3) . . ? C40 Co5 C41 103.4(3) . . ? C39 Co5 C41 102.9(3) . . ? C40 Co5 C42 97.5(3) . . ? C39 Co5 C42 104.8(3) . . ? C41 Co5 C42 141.6(3) . . ? C40 Co5 Co4 96.9(2) . . ? C39 Co5 Co4 150.2(2) . . ? C41 Co5 Co4 96.78(19) . . ? C42 Co5 Co4 48.38(17) . . ? C40 Co5 Co6 145.3(2) . . ? C39 Co5 Co6 94.2(2) . . ? C41 Co5 Co6 104.0(2) . . ? C42 Co5 Co6 48.06(17) . . ? Co4 Co5 Co6 59.04(3) . . ? C43 Co6 C44 100.6(3) . . ? C43 Co6 C42 108.8(3) . . ? C44 Co6 C42 137.9(3) . . ? C43 Co6 P4 95.64(19) . . ? C44 Co6 P4 108.4(2) . . ? C42 Co6 P4 98.15(17) . . ? C43 Co6 Co4 156.2(2) . . ? C44 Co6 Co4 94.8(2) . . ? C42 Co6 Co4 49.17(18) . . ? P4 Co6 Co4 96.52(5) . . ? C43 Co6 Co5 99.7(2) . . ? C44 Co6 Co5 97.0(2) . . ? C42 Co6 Co5 49.56(16) . . ? P4 Co6 Co5 147.32(6) . . ? Co4 Co6 Co5 60.24(3) . . ? C82 Cl5 C81 51.5(17) . . ? C82 Cl6 C81 51.5(17) . . ? C2 S1 C1 100.0(3) . . ? C37 S2 C36 100.8(3) . . ? N1 P1 C30 104.6(2) . . ? N1 P1 C24 103.0(2) . . ? C30 P1 C24 103.3(3) . . ? N1 P1 Co1 112.86(15) . . ? C30 P1 Co1 114.65(19) . . ? C24 P1 Co1 116.95(19) . . ? N1 P2 C12 105.7(2) . . ? N1 P2 C18 104.3(2) . . ? C12 P2 C18 103.9(3) . . ? N1 P2 Co2 115.12(16) . . ? C12 P2 Co2 110.52(18) . . ? C18 P2 Co2 116.2(2) . . ? N2 P3 C47 106.5(3) . . ? N2 P3 C53 103.4(3) . . ? C47 P3 C53 104.3(3) . . ? N2 P3 Co4 114.91(16) . . ? C47 P3 Co4 108.73(19) . . ? C53 P3 Co4 117.9(2) . . ? N2 P4 C65 102.4(2) . . ? N2 P4 C59 104.4(2) . . ? C65 P4 C59 102.5(3) . . ? N2 P4 Co6 113.01(16) . . ? C65 P4 Co6 117.96(19) . . ? C59 P4 Co6 114.84(17) . . ? C3 N1 P1 118.4(3) . . ? C3 N1 P2 123.1(3) . . ? P1 N1 P2 117.5(2) . . ? C38 N2 P3 122.6(4) . . ? C38 N2 P4 119.0(4) . . ? P3 N2 P4 117.9(2) . . ? C73 C1 S1 115.6(4) . . ? C73 C1 H1A 108.4 . . ? S1 C1 H1A 108.4 . . ? C73 C1 H1B 108.4 . . ? S1 C1 H1B 108.4 . . ? H1A C1 H1B 107.4 . . ? C3 C2 S1 106.0(4) . . ? C3 C2 H2A 110.5 . . ? S1 C2 H2A 110.5 . . ? C3 C2 H2B 110.5 . . ? S1 C2 H2B 110.5 . . ? H2A C2 H2B 108.7 . . ? N1 C3 C2 114.2(4) . . ? N1 C3 H3A 108.7 . . ? C2 C3 H3A 108.7 . . ? N1 C3 H3B 108.7 . . ? C2 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? O9 C4 Co2 176.3(6) . . ? O8 C5 Co3 176.4(7) . . ? O6 C6 Co3 179.4(8) . . ? O10 C7 Co3 177.9(7) . . ? O7 C8 Co2 178.4(7) . . ? Cl1 C9 Co1 131.7(3) . . ? Cl1 C9 Co2 134.8(3) . . ? Co1 C9 Co2 81.9(2) . . ? Cl1 C9 Co3 125.9(3) . . ? Co1 C9 Co3 82.2(2) . . ? Co2 C9 Co3 81.2(2) . . ? O14 C10 Co1 179.7(7) . . ? O17 C11 Co1 175.7(6) . . ? C13 C12 C17 119.1(5) . . ? C13 C12 P2 120.5(4) . . ? C17 C12 P2 119.9(5) . . ? C12 C13 C14 120.9(5) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? C13 C14 C15 118.8(6) . . ? C13 C14 H14 120.6 . . ? C15 C14 H14 120.6 . . ? C16 C15 C14 120.2(6) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.4(6) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C12 120.6(6) . . ? C16 C17 H17 119.7 . . ? C12 C17 H17 119.7 . . ? C23 C18 C19 118.9(6) . . ? C23 C18 P2 117.0(5) . . ? C19 C18 P2 124.1(5) . . ? C18 C19 C20 120.6(7) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C21 C20 C19 119.3(7) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C22 C21 C20 121.0(7) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 119.1(7) . . ? C21 C22 H22 120.4 . . ? C23 C22 H22 120.4 . . ? C18 C23 C22 120.9(6) . . ? C18 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C29 C24 C25 118.0(5) . . ? C29 C24 P1 119.1(4) . . ? C25 C24 P1 122.8(5) . . ? C26 C25 C24 121.3(6) . . ? C26 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? C27 C26 C25 119.9(6) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 120.1(6) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C29 C28 C27 120.4(6) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C24 C29 C28 120.1(6) . . ? C24 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C31 C30 C35 117.9(5) . . ? C31 C30 P1 122.2(4) . . ? C35 C30 P1 119.7(5) . . ? C32 C31 C30 120.9(6) . . ? C32 C31 H31 119.5 . . ? C30 C31 H31 119.5 . . ? C31 C32 C33 120.9(6) . . ? C31 C32 H32 119.5 . . ? C33 C32 H32 119.5 . . ? C32 C33 C34 120.0(6) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 C35 119.3(6) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C34 C35 C30 121.0(6) . . ? C34 C35 H35 119.5 . . ? C30 C35 H35 119.5 . . ? C72 C36 S2 109.5(4) . . ? C72 C36 H36A 109.8 . . ? S2 C36 H36A 109.8 . . ? C72 C36 H36B 109.8 . . ? S2 C36 H36B 109.8 . . ? H36A C36 H36B 108.2 . . ? C38 C37 S2 112.0(4) . . ? C38 C37 H37A 109.2 . . ? S2 C37 H37A 109.2 . . ? C38 C37 H37B 109.2 . . ? S2 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? N2 C38 C37 114.6(5) . . ? N2 C38 H38A 108.6 . . ? C37 C38 H38A 108.6 . . ? N2 C38 H38B 108.6 . . ? C37 C38 H38B 108.6 . . ? H38A C38 H38B 107.6 . . ? O2 C39 Co5 178.8(6) . . ? O1 C40 Co5 177.8(7) . . ? O3 C41 Co5 177.6(7) . . ? Cl2 C42 Co6 133.7(3) . . ? Cl2 C42 Co4 132.3(3) . . ? Co6 C42 Co4 81.8(2) . . ? Cl2 C42 Co5 126.0(3) . . ? Co6 C42 Co5 82.4(2) . . ? Co4 C42 Co5 81.8(2) . . ? O4 C43 Co6 177.8(6) . . ? O5 C44 Co6 175.8(6) . . ? O12 C45 Co4 176.5(7) . . ? O11 C46 Co4 178.7(9) . . ? C52 C47 C48 118.6(6) . . ? C52 C47 P3 121.9(5) . . ? C48 C47 P3 118.8(5) . . ? C49 C48 C47 119.6(8) . . ? C49 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? C50 C49 C48 121.3(8) . . ? C50 C49 H49 119.3 . . ? C48 C49 H49 119.3 . . ? C49 C50 C51 119.9(7) . . ? C49 C50 H50 120.1 . . ? C51 C50 H50 120.1 . . ? C50 C51 C52 119.9(8) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C47 C52 C51 120.7(7) . . ? C47 C52 H52 119.6 . . ? C51 C52 H52 119.6 . . ? C58 C53 C54 118.2(6) . . ? C58 C53 P3 119.4(5) . . ? C54 C53 P3 122.4(5) . . ? C55 C54 C53 120.1(7) . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C56 C55 C54 120.3(8) . . ? C56 C55 H55 119.9 . . ? C54 C55 H55 119.9 . . ? C55 C56 C57 119.8(7) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C58 C57 C56 119.9(8) . . ? C58 C57 H57 120.1 . . ? C56 C57 H57 120.1 . . ? C57 C58 C53 121.7(7) . . ? C57 C58 H58 119.1 . . ? C53 C58 H58 119.1 . . ? C60 C59 C64 119.7(5) . . ? C60 C59 P4 122.1(5) . . ? C64 C59 P4 118.0(5) . . ? C59 C60 C61 120.3(7) . . ? C59 C60 H60 119.9 . . ? C61 C60 H60 119.9 . . ? C62 C61 C60 119.6(7) . . ? C62 C61 H61 120.2 . . ? C60 C61 H61 120.2 . . ? C61 C62 C63 120.8(6) . . ? C61 C62 H62 119.6 . . ? C63 C62 H62 119.6 . . ? C62 C63 C64 120.0(7) . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C63 C64 C59 119.6(7) . . ? C63 C64 H64 120.2 . . ? C59 C64 H64 120.2 . . ? C70 C65 C66 117.8(5) . . ? C70 C65 P4 119.2(4) . . ? C66 C65 P4 122.8(4) . . ? C67 C66 C65 121.0(6) . . ? C67 C66 H66 119.5 . . ? C65 C66 H66 119.5 . . ? C68 C67 C66 120.6(6) . . ? C68 C67 H67 119.7 . . ? C66 C67 H67 119.7 . . ? C69 C68 C67 119.2(6) . . ? C69 C68 H68 120.4 . . ? C67 C68 H68 120.4 . . ? C68 C69 C70 120.8(6) . . ? C68 C69 H69 119.6 . . ? C70 C69 H69 119.6 . . ? C65 C70 C69 120.6(6) . . ? C65 C70 H70 119.7 . . ? C69 C70 H70 119.7 . . ? C73 C71 C72 123.0(5) 3_556 . ? C73 C71 H71 118.5 3_556 . ? C72 C71 H71 118.5 . . ? C73 C72 C71 118.7(5) . . ? C73 C72 C36 122.0(5) . . ? C71 C72 C36 119.3(5) . . ? C71 C73 C72 118.2(5) 3_556 . ? C71 C73 C1 119.3(5) 3_556 . ? C72 C73 C1 122.5(5) . . ? C75 C74 H74A 109.5 . . ? C75 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C75 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C76 C75 C74 108.9(12) . . ? C76 C75 H75A 109.9 . . ? C74 C75 H75A 109.9 . . ? C76 C75 H75B 109.9 . . ? C74 C75 H75B 109.9 . . ? H75A C75 H75B 108.3 . . ? C77 C76 C75 118.7(14) . . ? C77 C76 H76A 107.6 . . ? C75 C76 H76A 107.6 . . ? C77 C76 H76B 107.6 . . ? C75 C76 H76B 107.6 . . ? H76A C76 H76B 107.1 . . ? C76 C77 C78 125.9(13) . . ? C76 C77 H77A 105.8 . . ? C78 C77 H77A 105.8 . . ? C76 C77 H77B 105.8 . . ? C78 C77 H77B 105.8 . . ? H77A C77 H77B 106.2 . . ? C79 C78 C77 119.0(15) . . ? C79 C78 H78A 107.6 . . ? C77 C78 H78A 107.6 . . ? C79 C78 H78B 107.6 . . ? C77 C78 H78B 107.6 . . ? H78A C78 H78B 107.0 . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C78 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? Cl4 C80 Cl3 111.7(6) . . ? Cl4 C80 H80A 109.3 . . ? Cl3 C80 H80A 109.3 . . ? Cl4 C80 H80B 109.3 . . ? Cl3 C80 H80B 109.3 . . ? H80A C80 H80B 107.9 . . ? Cl6 C81 Cl5 112.4(4) . . ? Cl6 C81 H81A 109.1 . . ? Cl5 C81 H81A 109.1 . . ? Cl6 C81 H81B 109.1 . . ? Cl5 C81 H81B 109.1 . . ? H81A C81 H81B 107.9 . . ? Cl6 C82 Cl5 112.5(4) . . ? Cl6 C82 H82A 109.1 . . ? Cl5 C82 H82A 109.1 . . ? Cl6 C82 H82B 109.1 . . ? Cl5 C82 H82B 109.1 . . ? H82A C82 H82B 107.8 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.14 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.293 _refine_diff_density_min -0.926 _refine_diff_density_rms 0.280 # Attachment 'Cluster_Co16_rev.cif' data_spider_Co16 _database_code_depnum_ccdc_archive 'CCDC 659620' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C242 H186 Co16 N8 O32 P16 S4, 2(C H2 Cl2)' _chemical_formula_sum 'C244 H190 Cl4 Co16 N8 O32 P16 S4' _chemical_formula_weight 5454.48 _chemical_absolute_configuration . 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.7300(4) _cell_length_b 19.7900(4) _cell_length_c 20.4200(7) _cell_angle_alpha 98.6200(9) _cell_angle_beta 97.8450(9) _cell_angle_gamma 116.4261(15) _cell_volume 6522.7(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 23235 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2770 _exptl_absorpt_coefficient_mu 1.222 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 KappaCCD _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43918 _diffrn_reflns_av_R_equivalents 0.1167 _diffrn_reflns_av_sigmaI/netI 0.2821 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 27.42 _reflns_number_total 29507 _reflns_number_gt 12040 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 reliability factors are not very good probably due to the small single crystal used for the data collection and, of course, the large size of this molecule. Squeeze procedure has been used during the refinement process to avoid the disoder problem with main dichloromethane molecules. ; _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^)+(0.0600P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 29507 _refine_ls_number_parameters 1486 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.3234 _refine_ls_R_factor_gt 0.1615 _refine_ls_wR_factor_ref 0.3302 _refine_ls_wR_factor_gt 0.2633 _refine_ls_goodness_of_fit_ref 1.229 _refine_ls_restrained_S_all 1.229 _refine_ls_shift/su_max 0.001 _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 0.52694(10) -0.04568(10) 0.81253(10) 0.0407(5) Uani 1 1 d . . . Co2 Co 0.53534(10) 0.03673(10) 0.72611(9) 0.0389(5) Uani 1 1 d . . . Co3 Co 0.52900(11) 0.08306(10) 0.84380(9) 0.0411(5) Uani 1 1 d . . . Co4 Co 0.65284(10) 0.08249(10) 0.82497(10) 0.0430(5) Uani 1 1 d . . . Co5 Co -0.14818(11) -0.27976(10) 0.72202(10) 0.0454(5) Uani 1 1 d . . . Co6 Co -0.29196(11) -0.35454(11) 0.67042(10) 0.0462(5) Uani 1 1 d . . . Co7 Co -0.23589(11) -0.39164(10) 0.76627(10) 0.0437(5) Uani 1 1 d . . . Co8 Co -0.24438(11) -0.26553(11) 0.78991(10) 0.0486(5) Uani 1 1 d . . . Cl1 Cl 0.8925(7) 0.0598(6) 0.6666(9) 0.166(7) Uani 0.50 1 d P . . Cl2 Cl 0.8392(6) -0.0555(8) 0.5494(7) 0.113(4) Uani 0.50 1 d P . . Cl3 Cl 0.0085(8) 0.1894(7) 0.8495(6) 0.115(4) Uani 0.50 1 d P . . Cl4 Cl 0.0138(7) 0.0481(6) 0.8066(5) 0.096(3) Uani 0.50 1 d P . . S1 S 0.2219(2) -0.3407(2) 0.5304(2) 0.0647(12) Uani 1 1 d . . . S2 S -0.1691(2) -0.4617(2) 0.3852(2) 0.0566(11) Uani 1 1 d . . . P1 P 0.4016(2) -0.13563(19) 0.76090(19) 0.0408(9) Uani 1 1 d . . . P2 P 0.4589(2) -0.0712(2) 0.64775(19) 0.0412(9) Uani 1 1 d . . . P3 P 0.5717(2) 0.2066(2) 0.85770(19) 0.0434(9) Uani 1 1 d . . . P4 P 0.7240(2) 0.2067(2) 0.8353(2) 0.0462(10) Uani 1 1 d . . . P5 P -0.1030(2) -0.3280(2) 0.64586(19) 0.0432(9) Uani 1 1 d . . . P6 P -0.2793(2) -0.4243(2) 0.58376(19) 0.0445(10) Uani 1 1 d . . . P7 P -0.2445(2) -0.3985(2) 0.8692(2) 0.0488(10) Uani 1 1 d . . . P8 P -0.1821(2) -0.2312(2) 0.8989(2) 0.0500(10) Uani 1 1 d . . . O1 O -0.4154(7) -0.3207(8) 0.7987(7) 0.103(5) Uani 1 1 d . . . O2 O -0.4509(7) -0.3762(7) 0.6033(7) 0.095(4) Uani 1 1 d . . . O3 O -0.2159(6) -0.2046(6) 0.6366(5) 0.058(3) Uani 1 1 d . . . O4 O -0.2012(7) -0.1068(7) 0.7760(7) 0.084(4) Uani 1 1 d . . . O5 O -0.4147(6) -0.4803(6) 0.7170(6) 0.071(3) Uani 1 1 d . . . O6 O -0.0608(6) -0.3098(6) 0.8334(5) 0.056(3) Uani 1 1 d . . . O7 O -0.2456(7) -0.5445(6) 0.7341(6) 0.076(4) Uani 1 1 d . . . O8 O -0.0058(6) -0.1255(6) 0.7633(6) 0.084(4) Uani 1 1 d . . . O9 O 0.4021(6) 0.0497(6) 0.9202(6) 0.066(3) Uani 1 1 d . . . O10 O 0.6424(6) 0.0981(6) 0.9676(6) 0.058(3) Uani 1 1 d . . . O11 O 0.6812(6) 0.0299(6) 0.6931(5) 0.060(3) Uani 1 1 d . . . O12 O 0.7881(7) 0.0554(7) 0.8750(6) 0.084(4) Uani 1 1 d . . . O13 O 0.3849(5) 0.0458(5) 0.7411(4) 0.048(3) Uani 1 1 d . . . O14 O 0.5537(7) 0.1417(6) 0.6354(6) 0.065(3) Uani 1 1 d . . . O15 O 0.6333(6) -0.1155(6) 0.7891(6) 0.073(4) Uani 1 1 d . . . O16 O 0.5070(7) -0.0801(7) 0.9443(7) 0.084(4) Uani 1 1 d . . . N1 N 0.3855(6) -0.1433(6) 0.6758(5) 0.046(3) Uani 1 1 d . . . N2 N 0.6678(6) 0.2537(6) 0.8446(6) 0.049(3) Uani 1 1 d . . . N3 N -0.1795(6) -0.4012(6) 0.5828(5) 0.043(3) Uani 1 1 d . . . N4 N -0.1924(7) -0.3115(6) 0.9272(6) 0.046(3) Uani 1 1 d . . . C1 C 0.0353(8) -0.4285(8) 0.4868(7) 0.048(4) Uani 1 1 d . . . H1 H 0.0606 -0.3782 0.4781 0.057 Uiso 1 1 calc . . . C2 C 0.0731(8) -0.4421(8) 0.5426(7) 0.045(4) Uani 1 1 d . . . C3 C -0.0374(8) -0.4843(8) 0.4431(7) 0.047(4) Uani 1 1 d . . . C4 C 0.1541(8) -0.3770(8) 0.5863(8) 0.052(4) Uani 1 1 d . . . H4A H 0.1779 -0.3968 0.6201 0.063 Uiso 1 1 calc . . . H4B H 0.1459 -0.3350 0.6110 0.063 Uiso 1 1 calc . . . C5 C 0.3057(8) -0.1340(8) 0.8537(8) 0.050(4) Uani 1 1 d . . . H5 H 0.3419 -0.1442 0.8827 0.060 Uiso 1 1 calc . . . C6 C 0.2428(9) -0.1257(9) 0.8769(8) 0.057(4) Uani 1 1 d . . . H6 H 0.2360 -0.1301 0.9216 0.069 Uiso 1 1 calc . . . C7 C 0.2727(9) -0.0856(10) 0.4665(8) 0.064(5) Uani 1 1 d . . . H7 H 0.2295 -0.0933 0.4308 0.077 Uiso 1 1 calc . . . C8 C 0.0798(9) -0.3354(10) 0.7697(8) 0.060(4) Uani 1 1 d . . . H8 H 0.1316 -0.2982 0.7981 0.072 Uiso 1 1 calc . . . C9 C 0.0354(8) -0.3122(8) 0.7288(7) 0.049(4) Uani 1 1 d . . . H9 H 0.0560 -0.2584 0.7306 0.059 Uiso 1 1 calc . . . C10 C -0.0394(8) -0.3655(7) 0.6845(7) 0.041(3) Uani 1 1 d . . . C11 C 0.3484(8) -0.0301(8) 0.5817(7) 0.052(4) Uani 1 1 d . . . H11 H 0.3589 0.0026 0.6249 0.062 Uiso 1 1 calc . . . C12 C 0.2881(9) -0.0384(9) 0.5292(8) 0.062(4) Uani 1 1 d . . . H12 H 0.2574 -0.0117 0.5363 0.075 Uiso 1 1 calc . . . C13 C 0.6166(10) -0.1723(10) 0.5682(11) 0.075(6) Uani 1 1 d . . . H13 H 0.6509 -0.1922 0.5533 0.090 Uiso 1 1 calc . . . C14 C 0.6122(9) -0.1148(10) 0.5431(9) 0.072(5) Uani 1 1 d . . . H14 H 0.6424 -0.0943 0.5106 0.086 Uiso 1 1 calc . . . C15 C 0.5606(9) -0.0859(8) 0.5667(8) 0.056(4) Uani 1 1 d . . . H15 H 0.5576 -0.0443 0.5509 0.067 Uiso 1 1 calc . . . C16 C 0.3943(7) -0.0690(8) 0.5725(7) 0.042(3) Uani 1 1 d . . . C17 C 0.3783(8) -0.1146(8) 0.5071(7) 0.049(4) Uani 1 1 d . . . H17 H 0.4087 -0.1414 0.4987 0.058 Uiso 1 1 calc . . . C18 C 0.3189(9) -0.1208(9) 0.4554(7) 0.060(4) Uani 1 1 d . . . H18 H 0.3102 -0.1504 0.4112 0.072 Uiso 1 1 calc . . . C19 C 0.3252(10) -0.3925(8) 0.7581(8) 0.066(5) Uani 1 1 d . . . H19 H 0.3093 -0.4459 0.7553 0.079 Uiso 1 1 calc . . . C20 C 0.4532(10) 0.0619(8) 0.8933(8) 0.050(4) Uani 1 1 d . . . C21 C 0.5916(9) -0.0887(8) 0.7950(8) 0.052(4) Uani 1 1 d . . . C22 C 0.5158(9) -0.0636(8) 0.8916(11) 0.066(6) Uani 1 1 d . . . C23 C 0.2897(8) -0.2909(7) 0.7618(7) 0.048(4) Uani 1 1 d . . . H23 H 0.2497 -0.2738 0.7615 0.058 Uiso 1 1 calc . . . C24 C 0.2679(8) -0.3665(8) 0.7589(8) 0.055(4) Uani 1 1 d . . . H24 H 0.2126 -0.4020 0.7572 0.066 Uiso 1 1 calc . . . C25 C 0.1904(8) -0.1109(8) 0.8339(9) 0.056(4) Uani 1 1 d . . . H25 H 0.1471 -0.1055 0.8493 0.068 Uiso 1 1 calc . . . C26 C 0.1999(9) -0.1038(9) 0.7691(9) 0.061(5) Uani 1 1 d . . . H26 H 0.1635 -0.0935 0.7403 0.073 Uiso 1 1 calc . . . C27 C 0.2617(8) -0.1118(8) 0.7462(8) 0.053(4) Uani 1 1 d . . . H27 H 0.2684 -0.1068 0.7016 0.064 Uiso 1 1 calc . . . C28 C 0.3157(8) -0.1273(7) 0.7891(7) 0.041(3) Uani 1 1 d . . . C29 C 0.4289(8) -0.2642(8) 0.7652(8) 0.053(4) Uani 1 1 d . . . H29 H 0.4845 -0.2289 0.7676 0.063 Uiso 1 1 calc . . . C30 C 0.4053(9) -0.3409(8) 0.7616(8) 0.057(4) Uani 1 1 d . . . H30 H 0.4448 -0.3587 0.7616 0.069 Uiso 1 1 calc . . . C31 C 0.8562(9) 0.2883(9) 0.6658(8) 0.062(4) Uani 1 1 d . . . H31 H 0.8841 0.3052 0.6311 0.074 Uiso 1 1 calc . . . C32 C 0.8465(12) 0.2949(9) 1.0338(9) 0.082(6) Uani 1 1 d . . . H32 H 0.8318 0.2984 1.0764 0.098 Uiso 1 1 calc . . . C33 C 0.7868(10) 0.2638(9) 0.9725(10) 0.077(5) Uani 1 1 d . . . H33 H 0.7310 0.2468 0.9736 0.092 Uiso 1 1 calc . . . C34 C 0.8073(9) 0.2576(8) 0.9118(8) 0.053(4) Uani 1 1 d . . . C35 C 0.8201(8) 0.2055(8) 0.7414(8) 0.053(4) Uani 1 1 d . . . H35 H 0.8231 0.1647 0.7589 0.064 Uiso 1 1 calc . . . C36 C 0.8605(9) 0.2306(9) 0.6930(9) 0.060(4) Uani 1 1 d . . . H36 H 0.8924 0.2081 0.6775 0.072 Uiso 1 1 calc . . . C37 C 0.9286(12) 0.3206(10) 1.0301(11) 0.084(6) Uani 1 1 d . . . H37 H 0.9705 0.3418 1.0706 0.100 Uiso 1 1 calc . . . C38 C 0.5726(11) -0.2034(10) 0.6152(10) 0.073(5) Uani 1 1 d . . . H38 H 0.5774 -0.2433 0.6330 0.088 Uiso 1 1 calc . . . C39 C 0.5217(9) -0.1753(9) 0.6357(9) 0.063(5) Uani 1 1 d . . . H39 H 0.4903 -0.1970 0.6671 0.076 Uiso 1 1 calc . . . C40 C 0.5157(7) -0.1170(8) 0.6118(7) 0.042(4) Uani 1 1 d . . . C41 C 0.8875(10) 0.2848(10) 0.9106(8) 0.071(5) Uani 1 1 d . . . H41 H 0.9026 0.2827 0.8680 0.086 Uiso 1 1 calc . . . C42 C 0.9475(11) 0.3154(11) 0.9699(10) 0.080(6) Uani 1 1 d . . . H42 H 1.0030 0.3329 0.9677 0.096 Uiso 1 1 calc . . . C43 C 0.5956(13) 0.3550(11) 1.0626(10) 0.093(6) Uani 1 1 d . . . H43 H 0.5986 0.3851 1.1048 0.112 Uiso 1 1 calc . . . C44 C 0.4766(19) 0.2859(15) 0.7085(11) 0.110(8) Uani 1 1 d . . . H44 H 0.4918 0.3123 0.6734 0.132 Uiso 1 1 calc . . . C45 C 0.5324(13) 0.2699(11) 0.7497(10) 0.085(6) Uani 1 1 d . . . H45 H 0.5849 0.2830 0.7409 0.103 Uiso 1 1 calc . . . C46 C 0.5099(9) 0.2360(9) 0.8016(9) 0.059(5) Uani 1 1 d . . . C47 C 0.5920(11) 0.3394(9) 0.9460(8) 0.069(5) Uani 1 1 d . . . H47 H 0.5933 0.3591 0.9062 0.083 Uiso 1 1 calc . . . C48 C 0.6003(13) 0.3847(10) 1.0060(11) 0.087(6) Uani 1 1 d . . . H48 H 0.6094 0.4364 1.0089 0.104 Uiso 1 1 calc . . . C49 C 0.4032(17) 0.2624(14) 0.7210(11) 0.103(7) Uani 1 1 d . . . H49 H 0.3654 0.2700 0.6909 0.123 Uiso 1 1 calc . . . C50 C 0.3752(11) 0.2290(11) 0.7714(13) 0.094(7) Uani 1 1 d . . . H50 H 0.3222 0.2166 0.7788 0.113 Uiso 1 1 calc . . . C51 C 0.4302(11) 0.2141(9) 0.8121(10) 0.081(6) Uani 1 1 d . . . H51 H 0.4138 0.1886 0.8474 0.098 Uiso 1 1 calc . . . C52 C 0.7737(8) 0.2387(8) 0.7664(7) 0.050(4) Uani 1 1 d . . . C53 C 0.7708(9) 0.2974(8) 0.7380(9) 0.056(4) Uani 1 1 d . . . H53 H 0.7398 0.3212 0.7531 0.068 Uiso 1 1 calc . . . C54 C 0.8116(11) 0.3210(9) 0.6890(9) 0.068(5) Uani 1 1 d . . . H54 H 0.8090 0.3613 0.6706 0.082 Uiso 1 1 calc . . . C55 C 0.5866(12) 0.2825(10) 1.0586(9) 0.084(6) Uani 1 1 d . . . H55 H 0.5845 0.2623 1.0980 0.101 Uiso 1 1 calc . . . C56 C 0.7355(10) 0.0665(8) 0.8544(8) 0.060(4) Uani 1 1 d . . . C57 C 0.5817(9) 0.2664(8) 0.9412(8) 0.049(4) Uani 1 1 d . . . C58 C 0.5461(8) 0.1019(8) 0.6711(8) 0.049(4) Uani 1 1 d . . . C59 C 0.4469(8) 0.0492(7) 0.7588(7) 0.041(3) Uani 1 1 d . . . C60 C 0.6426(8) 0.0412(7) 0.7273(8) 0.047(4) Uani 1 1 d . . . C61 C 0.5805(10) 0.2382(8) 0.9969(9) 0.066(5) Uani 1 1 d . . . H61 H 0.5756 0.1879 0.9940 0.079 Uiso 1 1 calc . . . C62 C 0.6202(8) 0.0904(7) 0.9090(9) 0.050(4) Uani 1 1 d . . . C63 C -0.0253(9) -0.4685(9) 0.7251(8) 0.060(4) Uani 1 1 d . . . H63 H -0.0454 -0.5222 0.7237 0.072 Uiso 1 1 calc . . . C64 C -0.0690(8) -0.4434(9) 0.6835(8) 0.054(4) Uani 1 1 d . . . H64 H -0.1200 -0.4805 0.6538 0.065 Uiso 1 1 calc . . . C65 C -0.0609(9) -0.1858(9) 0.7487(8) 0.055(4) Uani 1 1 d . . . C66 C -0.2177(8) -0.2531(9) 0.6631(8) 0.051(4) Uani 1 1 d . . . C67 C -0.3881(10) -0.3659(9) 0.6284(8) 0.061(4) Uani 1 1 d . . . C68 C -0.3478(9) -0.4336(9) 0.7191(7) 0.056(4) Uani 1 1 d . . . C69 C -0.2382(8) -0.4835(9) 0.7449(7) 0.051(4) Uani 1 1 d . . . C70 C -0.1180(8) -0.3210(8) 0.7955(8) 0.048(4) Uani 1 1 d . . . C71 C -0.0719(9) -0.1635(9) 0.9291(8) 0.058(4) Uani 1 1 d . . . C72 C -0.0426(11) -0.0894(10) 0.9200(10) 0.084(6) Uani 1 1 d . . . H72 H -0.0778 -0.0725 0.8984 0.101 Uiso 1 1 calc . . . C73 C 0.0443(13) -0.0383(10) 0.9450(10) 0.089(6) Uani 1 1 d . . . H73 H 0.0655 0.0135 0.9398 0.107 Uiso 1 1 calc . . . C74 C 0.0615(11) -0.1607(11) 0.5304(11) 0.089(6) Uani 1 1 d . . . H74 H 0.0949 -0.1265 0.5061 0.107 Uiso 1 1 calc . . . C75 C 0.0648(12) -0.1322(14) 0.9827(10) 0.092(7) Uani 1 1 d . . . H75 H 0.1010 -0.1476 1.0053 0.110 Uiso 1 1 calc . . . C76 C -0.0182(10) -0.1860(9) 0.9594(9) 0.069(5) Uani 1 1 d . . . H76 H -0.0376 -0.2378 0.9643 0.083 Uiso 1 1 calc . . . C77 C 0.3171(8) -0.2720(7) 0.5916(8) 0.055(4) Uani 1 1 d . . . H77A H 0.3313 -0.2985 0.6246 0.066 Uiso 1 1 calc . . . H77B H 0.3621 -0.2514 0.5678 0.066 Uiso 1 1 calc . . . C78 C -0.4220(8) -0.5621(9) 0.5622(8) 0.053(4) Uani 1 1 d . . . H78 H -0.4473 -0.5301 0.5585 0.063 Uiso 1 1 calc . . . C79 C -0.4697(9) -0.6416(9) 0.5542(9) 0.066(5) Uani 1 1 d . . . H79 H -0.5277 -0.6637 0.5448 0.079 Uiso 1 1 calc . . . C80 C -0.1608(8) -0.4386(8) 0.5232(8) 0.051(4) Uani 1 1 d . . . H80A H -0.2075 -0.4914 0.5038 0.061 Uiso 1 1 calc . . . H80B H -0.1123 -0.4446 0.5398 0.061 Uiso 1 1 calc . . . C81 C -0.1443(8) -0.3956(8) 0.4660(8) 0.056(4) Uani 1 1 d . . . H81A H -0.0858 -0.3561 0.4766 0.067 Uiso 1 1 calc . . . H81B H -0.1774 -0.3683 0.4631 0.067 Uiso 1 1 calc . . . C82 C -0.3020(8) -0.5775(8) 0.5806(7) 0.054(4) Uani 1 1 d . . . H82 H -0.2442 -0.5565 0.5886 0.065 Uiso 1 1 calc . . . C83 C -0.3179(8) -0.4181(8) 0.4988(8) 0.050(4) Uani 1 1 d . . . C84 C -0.3563(9) -0.4806(9) 0.4419(8) 0.063(5) Uani 1 1 d . . . H84 H -0.3652 -0.5306 0.4468 0.076 Uiso 1 1 calc . . . C85 C -0.0043(13) -0.1560(11) 0.5444(12) 0.102(7) Uani 1 1 d . . . H85 H -0.0173 -0.1182 0.5307 0.122 Uiso 1 1 calc . . . C86 C -0.0528(10) -0.2067(10) 0.5789(10) 0.073(5) Uani 1 1 d . . . H86 H -0.1000 -0.2039 0.5878 0.088 Uiso 1 1 calc . . . C87 C 0.3069(8) -0.2065(8) 0.6285(7) 0.047(4) Uani 1 1 d . . . H87A H 0.2648 -0.2271 0.6552 0.057 Uiso 1 1 calc . . . H87B H 0.2870 -0.1840 0.5948 0.057 Uiso 1 1 calc . . . C88 C 0.3711(8) -0.2379(8) 0.7653(7) 0.045(4) Uani 1 1 d . . . C89 C -0.3472(12) -0.2989(9) 0.7966(9) 0.071(5) Uani 1 1 d . . . C90 C -0.2191(10) -0.1676(10) 0.7810(8) 0.060(4) Uani 1 1 d . . . C91 C -0.3466(9) -0.4404(8) 0.8856(8) 0.054(4) Uani 1 1 d . . . C92 C 0.0953(12) -0.0588(15) 0.9740(11) 0.095(7) Uani 1 1 d . . . H92 H 0.1522 -0.0233 0.9886 0.113 Uiso 1 1 calc . . . C93 C -0.4824(11) -0.5473(10) 0.8609(10) 0.074(5) Uani 1 1 d . . . H93 H -0.5214 -0.5985 0.8362 0.089 Uiso 1 1 calc . . . C94 C -0.5042(11) -0.5060(13) 0.9046(12) 0.101(7) Uani 1 1 d . . . H94 H -0.5585 -0.5283 0.9112 0.121 Uiso 1 1 calc . . . C95 C -0.4472(13) -0.4305(12) 0.9401(13) 0.109(8) Uani 1 1 d . . . H95 H -0.4621 -0.4013 0.9715 0.131 Uiso 1 1 calc . . . C96 C -0.3703(11) -0.3990(9) 0.9293(10) 0.083(6) Uani 1 1 d . . . H96 H -0.3320 -0.3470 0.9525 0.100 Uiso 1 1 calc . . . C97 C -0.2011(10) -0.4536(8) 0.9079(8) 0.055(4) Uani 1 1 d . . . C98 C -0.2266(12) -0.4832(11) 0.9609(11) 0.084(6) Uani 1 1 d . . . H98 H -0.2674 -0.4747 0.9779 0.101 Uiso 1 1 calc . . . C99 C -0.1949(16) -0.5263(13) 0.9921(12) 0.111(8) Uani 1 1 d . . . H99 H -0.2145 -0.5475 1.0287 0.134 Uiso 1 1 calc . . . C100 C -0.1342(13) -0.5364(10) 0.9674(12) 0.085(6) Uani 1 1 d . . . H100 H -0.1111 -0.5645 0.9876 0.103 Uiso 1 1 calc . . . C101 C -0.3365(8) -0.5292(7) 0.5756(6) 0.041(3) Uani 1 1 d . . . C102 C 0.0325(9) -0.2641(8) 0.5849(8) 0.054(4) Uani 1 1 d . . . H102 H 0.0466 -0.3016 0.5977 0.065 Uiso 1 1 calc . . . C103 C -0.0346(8) -0.2621(8) 0.6013(8) 0.051(4) Uani 1 1 d . . . C104 C -0.4346(9) -0.6878(9) 0.5597(8) 0.062(4) Uani 1 1 d . . . H104 H -0.4679 -0.7422 0.5536 0.075 Uiso 1 1 calc . . . C105 C -0.3508(10) -0.6562(8) 0.5741(7) 0.058(4) Uani 1 1 d . . . H105 H -0.3262 -0.6885 0.5797 0.069 Uiso 1 1 calc . . . C106 C -0.0736(8) -0.4636(8) 0.3842(7) 0.052(4) Uani 1 1 d . . . H10A H -0.0821 -0.5010 0.3421 0.062 Uiso 1 1 calc . . . H10B H -0.0326 -0.4116 0.3811 0.062 Uiso 1 1 calc . . . C107 C 0.0807(9) -0.2135(11) 0.5503(9) 0.070(5) Uani 1 1 d . . . H107 H 0.1278 -0.2160 0.5405 0.084 Uiso 1 1 calc . . . C108 C -0.3060(9) -0.3460(10) 0.4895(8) 0.063(5) Uani 1 1 d . . . H108 H -0.2825 -0.3027 0.5275 0.076 Uiso 1 1 calc . . . C109 C -0.3286(11) -0.3364(11) 0.4239(10) 0.074(5) Uani 1 1 d . . . H109 H -0.3175 -0.2863 0.4178 0.089 Uiso 1 1 calc . . . C110 C -0.3666(11) -0.3995(12) 0.3687(9) 0.075(5) Uani 1 1 d . . . H110 H -0.3820 -0.3934 0.3246 0.090 Uiso 1 1 calc . . . C111 C -0.3816(10) -0.4713(11) 0.3788(8) 0.073(5) Uani 1 1 d . . . H111 H -0.4101 -0.5155 0.3415 0.088 Uiso 1 1 calc . . . C112 C -0.4037(10) -0.5153(9) 0.8520(8) 0.061(4) Uani 1 1 d . . . H112 H -0.3883 -0.5455 0.8222 0.073 Uiso 1 1 calc . . . C113 C -0.2783(14) -0.1205(11) 1.0544(13) 0.094(7) Uani 1 1 d . . . H113 H -0.2983 -0.0985 1.0871 0.113 Uiso 1 1 calc . . . C114 C -0.1942(10) -0.1775(9) 1.0296(10) 0.072(5) Uani 1 1 d . . . H114 H -0.1558 -0.1941 1.0448 0.086 Uiso 1 1 calc . . . C115 C -0.2757(10) -0.1591(9) 0.9406(9) 0.070(5) Uani 1 1 d . . . H115 H -0.2934 -0.1634 0.8936 0.084 Uiso 1 1 calc . . . C116 C -0.3044(12) -0.1268(11) 0.9877(12) 0.090(6) Uani 1 1 d . . . H116 H -0.3422 -0.1091 0.9735 0.108 Uiso 1 1 calc . . . C117 C -0.2241(13) -0.1449(11) 1.0755(10) 0.090(6) Uani 1 1 d . . . H117 H -0.2063 -0.1394 1.1228 0.108 Uiso 1 1 calc . . . C118 C -0.1412(10) -0.4660(10) 0.8861(9) 0.070(5) Uani 1 1 d . . . H118 H -0.1219 -0.4453 0.8492 0.085 Uiso 1 1 calc . . . C119 C -0.2210(9) -0.1857(8) 0.9609(9) 0.055(4) Uani 1 1 d . . . C120 C -0.1075(11) -0.5065(11) 0.9144(12) 0.084(6) Uani 1 1 d . . . H120 H -0.0660 -0.5137 0.8974 0.101 Uiso 1 1 calc . . . C121 C -0.030(3) 0.097(2) 0.845(2) 0.101(13) Uani 0.50 1 d P . . H12C H -0.0884 0.0716 0.8215 0.121 Uiso 0.50 1 calc P . . H12D H -0.0281 0.0897 0.8923 0.121 Uiso 0.50 1 calc P . . C122 C 0.838(2) -0.022(3) 0.629(3) 0.13(2) Uani 0.50 1 d P . . H12A H 0.7809 -0.0322 0.6290 0.153 Uiso 0.50 1 calc P . . H12B H 0.8485 -0.0549 0.6572 0.153 Uiso 0.50 1 calc P . . C123 C 0.0497(10) -0.4120(11) 0.7697(8) 0.067(5) Uani 1 1 d . . . H123 H 0.0794 -0.4276 0.8000 0.080 Uiso 1 1 calc . . . 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 0.0330(10) 0.0328(10) 0.0462(13) 0.0034(9) -0.0023(9) 0.0121(8) Co2 0.0346(10) 0.0324(10) 0.0413(12) 0.0005(8) 0.0003(8) 0.0136(8) Co3 0.0400(10) 0.0332(10) 0.0421(12) 0.0020(9) 0.0021(9) 0.0148(9) Co4 0.0345(10) 0.0311(10) 0.0485(13) -0.0002(9) -0.0033(9) 0.0096(8) Co5 0.0345(10) 0.0403(11) 0.0539(13) -0.0027(9) -0.0006(9) 0.0187(9) Co6 0.0348(10) 0.0425(11) 0.0568(14) 0.0023(10) -0.0009(9) 0.0207(9) Co7 0.0383(10) 0.0372(11) 0.0506(13) -0.0008(9) 0.0005(9) 0.0199(9) Co8 0.0418(11) 0.0427(11) 0.0590(14) -0.0014(10) 0.0043(10) 0.0241(9) Cl1 0.089(8) 0.034(5) 0.33(2) 0.007(8) -0.028(10) 0.021(6) Cl2 0.090(7) 0.186(12) 0.139(11) 0.129(10) 0.066(7) 0.094(8) Cl3 0.138(10) 0.099(8) 0.131(10) 0.024(7) 0.019(8) 0.080(8) Cl4 0.111(8) 0.106(8) 0.083(7) 0.019(6) 0.013(6) 0.065(7) S1 0.042(2) 0.054(2) 0.058(3) -0.018(2) 0.0013(19) 0.0006(19) S2 0.049(2) 0.065(3) 0.046(2) 0.001(2) -0.0033(18) 0.026(2) P1 0.0345(19) 0.034(2) 0.046(2) 0.0015(17) 0.0018(17) 0.0136(16) P2 0.0336(19) 0.036(2) 0.045(2) -0.0003(17) 0.0018(17) 0.0140(16) P3 0.049(2) 0.033(2) 0.042(2) 0.0027(17) 0.0030(18) 0.0184(18) P4 0.038(2) 0.034(2) 0.050(3) 0.0010(18) -0.0018(18) 0.0088(17) P5 0.0357(19) 0.039(2) 0.047(2) -0.0012(18) -0.0004(17) 0.0165(17) P6 0.0353(19) 0.040(2) 0.047(2) -0.0020(18) -0.0044(17) 0.0160(17) P7 0.048(2) 0.038(2) 0.056(3) 0.0020(19) 0.0061(19) 0.0210(18) P8 0.047(2) 0.041(2) 0.057(3) -0.0022(19) 0.0059(19) 0.0231(19) O1 0.045(7) 0.109(11) 0.143(13) 0.000(9) 0.018(8) 0.037(7) O2 0.059(7) 0.078(9) 0.140(12) 0.015(8) -0.019(8) 0.039(7) O3 0.045(6) 0.054(7) 0.075(8) 0.012(6) -0.002(5) 0.029(5) O4 0.104(9) 0.050(7) 0.117(11) 0.027(7) 0.033(8) 0.049(7) O5 0.039(6) 0.079(8) 0.080(9) 0.025(7) 0.004(6) 0.017(6) O6 0.037(6) 0.067(7) 0.058(7) 0.000(5) -0.001(5) 0.026(5) O7 0.110(9) 0.055(7) 0.076(9) 0.003(6) 0.013(7) 0.058(7) O8 0.052(7) 0.044(7) 0.115(11) -0.021(7) 0.000(7) 0.006(6) O9 0.054(7) 0.066(7) 0.075(9) 0.008(6) 0.034(6) 0.024(6) O10 0.051(6) 0.060(7) 0.051(7) 0.010(6) -0.004(5) 0.021(5) O11 0.035(6) 0.070(7) 0.059(7) -0.011(6) 0.005(5) 0.022(5) O12 0.052(7) 0.082(9) 0.108(10) 0.003(7) -0.016(7) 0.039(7) O13 0.032(5) 0.057(6) 0.044(6) -0.008(5) -0.008(4) 0.023(5) O14 0.085(8) 0.064(8) 0.060(8) 0.026(6) 0.022(6) 0.042(7) O15 0.054(7) 0.051(7) 0.109(10) 0.002(6) -0.003(6) 0.031(6) O16 0.073(8) 0.067(8) 0.075(10) 0.024(7) -0.003(7) 0.007(6) N1 0.036(6) 0.044(7) 0.045(8) 0.001(6) -0.002(5) 0.016(5) N2 0.045(7) 0.038(7) 0.052(8) -0.001(6) 0.007(6) 0.016(6) N3 0.034(6) 0.044(7) 0.045(7) 0.002(6) 0.004(5) 0.017(5) N4 0.054(7) 0.038(7) 0.045(8) 0.007(6) 0.015(6) 0.019(6) C1 0.036(8) 0.045(9) 0.048(10) 0.003(7) 0.010(7) 0.010(7) C2 0.033(7) 0.035(8) 0.045(10) -0.013(7) 0.000(7) 0.007(6) C3 0.045(8) 0.056(10) 0.042(9) -0.002(7) 0.003(7) 0.031(8) C4 0.037(8) 0.046(9) 0.062(11) -0.002(8) 0.005(7) 0.016(7) C5 0.048(9) 0.045(9) 0.052(11) 0.010(8) 0.009(8) 0.020(7) C6 0.058(10) 0.057(10) 0.052(10) 0.006(8) 0.014(8) 0.024(8) C7 0.046(9) 0.084(12) 0.049(11) 0.017(9) -0.004(8) 0.025(9) C8 0.044(9) 0.068(11) 0.060(11) -0.010(9) -0.001(8) 0.030(9) C9 0.027(7) 0.063(10) 0.058(10) 0.001(8) 0.013(7) 0.025(7) C10 0.038(8) 0.036(8) 0.043(9) -0.008(6) -0.003(6) 0.020(7) C11 0.043(8) 0.057(10) 0.044(10) -0.003(7) 0.010(7) 0.018(8) C12 0.060(10) 0.074(11) 0.050(11) 0.008(9) -0.002(8) 0.036(9) C13 0.059(11) 0.056(11) 0.114(17) -0.005(11) 0.013(11) 0.041(9) C14 0.052(10) 0.063(11) 0.093(14) 0.006(10) 0.024(9) 0.023(9) C15 0.052(9) 0.048(9) 0.065(11) -0.012(8) 0.000(8) 0.033(8) C16 0.026(7) 0.050(9) 0.037(9) 0.009(7) 0.008(6) 0.006(6) C17 0.034(8) 0.052(9) 0.046(10) 0.001(7) 0.006(7) 0.013(7) C18 0.046(9) 0.078(11) 0.035(9) -0.007(8) -0.006(7) 0.021(9) C19 0.075(12) 0.035(9) 0.073(12) 0.009(8) 0.005(9) 0.019(9) C20 0.058(10) 0.029(8) 0.053(11) -0.012(7) -0.012(8) 0.026(8) C21 0.038(8) 0.025(8) 0.061(11) 0.006(7) -0.009(7) -0.006(7) C22 0.035(9) 0.023(8) 0.115(17) 0.006(10) -0.008(10) 0.002(7) C23 0.042(8) 0.027(8) 0.053(10) 0.003(7) 0.007(7) 0.001(7) C24 0.037(8) 0.030(8) 0.071(11) -0.004(7) -0.006(7) 0.002(7) C25 0.041(9) 0.054(10) 0.071(13) -0.004(9) 0.022(9) 0.024(8) C26 0.037(9) 0.058(10) 0.073(13) -0.004(9) -0.003(8) 0.020(8) C27 0.037(8) 0.050(9) 0.065(11) 0.009(8) 0.006(8) 0.017(7) C28 0.037(8) 0.028(7) 0.050(10) -0.002(7) 0.007(7) 0.011(6) C29 0.046(9) 0.040(9) 0.068(11) 0.002(8) 0.005(8) 0.023(7) C30 0.050(9) 0.035(9) 0.078(12) 0.016(8) 0.010(8) 0.014(7) C31 0.051(10) 0.043(9) 0.067(12) 0.015(9) 0.030(9) -0.003(8) C32 0.097(15) 0.055(11) 0.050(12) 0.008(9) -0.008(10) 0.006(10) C33 0.057(10) 0.050(10) 0.065(13) -0.001(9) -0.015(10) -0.013(8) C34 0.048(10) 0.036(8) 0.051(11) -0.005(7) -0.006(8) 0.010(7) C35 0.032(8) 0.046(9) 0.056(11) 0.001(8) -0.004(7) 0.004(7) C36 0.037(9) 0.054(10) 0.074(13) 0.011(9) 0.018(8) 0.009(8) C37 0.074(13) 0.058(11) 0.089(16) 0.001(11) -0.041(12) 0.027(10) C38 0.064(11) 0.083(13) 0.082(14) 0.017(11) 0.010(10) 0.045(11) C39 0.044(9) 0.044(9) 0.091(13) -0.002(9) -0.003(8) 0.022(8) C40 0.028(7) 0.044(9) 0.045(9) -0.005(7) 0.008(7) 0.014(7) C41 0.062(11) 0.075(12) 0.056(11) -0.010(9) -0.021(9) 0.031(10) C42 0.068(12) 0.094(14) 0.064(13) -0.011(11) -0.003(11) 0.041(11) C43 0.144(19) 0.055(12) 0.081(15) -0.002(11) 0.036(13) 0.051(13) C44 0.18(3) 0.15(2) 0.071(16) 0.049(15) 0.056(17) 0.13(2) C45 0.150(19) 0.100(15) 0.052(12) 0.036(11) 0.049(13) 0.086(15) C46 0.055(10) 0.049(9) 0.063(12) -0.015(8) -0.005(8) 0.029(8) C47 0.110(14) 0.050(10) 0.061(12) 0.007(9) 0.024(10) 0.050(10) C48 0.136(18) 0.049(11) 0.089(16) 0.027(11) 0.044(13) 0.047(12) C49 0.15(2) 0.117(19) 0.055(15) 0.034(13) 0.023(15) 0.071(18) C50 0.060(12) 0.081(14) 0.13(2) 0.005(13) -0.022(12) 0.042(11) C51 0.071(12) 0.049(10) 0.120(17) 0.031(10) 0.007(11) 0.025(9) C52 0.030(7) 0.049(9) 0.058(10) 0.001(8) -0.002(7) 0.014(7) C53 0.049(9) 0.045(9) 0.076(12) 0.012(9) 0.018(9) 0.022(8) C54 0.071(12) 0.057(11) 0.068(13) 0.015(9) 0.011(10) 0.023(10) C55 0.131(17) 0.055(11) 0.053(12) 0.007(9) 0.016(11) 0.037(11) C56 0.062(11) 0.042(9) 0.055(11) -0.008(8) 0.000(9) 0.016(8) C57 0.062(10) 0.039(9) 0.041(10) 0.003(7) 0.008(8) 0.022(7) C58 0.046(9) 0.038(9) 0.048(11) -0.018(8) 0.004(7) 0.019(7) C59 0.045(8) 0.030(7) 0.035(8) -0.009(6) -0.006(7) 0.014(7) C60 0.033(8) 0.033(8) 0.058(11) 0.006(7) -0.006(7) 0.008(7) C61 0.096(13) 0.035(9) 0.060(12) -0.005(8) 0.008(10) 0.034(9) C62 0.031(8) 0.015(7) 0.084(13) 0.005(7) -0.010(8) 0.002(6) C63 0.059(10) 0.055(10) 0.073(12) 0.007(9) 0.011(9) 0.038(9) C64 0.033(8) 0.062(10) 0.064(11) -0.008(8) -0.003(7) 0.032(8) C65 0.046(9) 0.052(10) 0.059(11) -0.019(8) -0.001(8) 0.029(8) C66 0.045(9) 0.056(10) 0.047(10) -0.007(8) -0.007(7) 0.031(8) C67 0.065(11) 0.062(11) 0.068(12) 0.024(9) 0.011(9) 0.039(9) C68 0.047(9) 0.071(11) 0.047(10) -0.017(8) -0.009(8) 0.040(9) C69 0.049(9) 0.067(11) 0.044(10) 0.007(8) 0.006(7) 0.036(8) C70 0.031(8) 0.042(8) 0.063(11) -0.006(7) 0.006(7) 0.016(7) C71 0.057(10) 0.048(10) 0.050(10) -0.011(8) 0.010(8) 0.017(8) C72 0.083(13) 0.056(12) 0.086(15) 0.006(10) 0.000(11) 0.018(10) C73 0.089(15) 0.045(11) 0.082(15) -0.011(10) 0.020(12) -0.003(11) C74 0.072(13) 0.068(13) 0.14(2) 0.031(12) 0.059(13) 0.034(11) C75 0.063(13) 0.109(17) 0.070(14) -0.031(13) -0.016(10) 0.037(13) C76 0.055(10) 0.062(11) 0.078(13) -0.010(9) -0.007(9) 0.031(9) C77 0.034(8) 0.031(8) 0.062(10) -0.020(7) -0.015(7) 0.000(6) C78 0.038(8) 0.056(10) 0.058(11) 0.001(8) 0.006(7) 0.023(8) C79 0.045(9) 0.053(10) 0.080(13) -0.005(9) 0.000(8) 0.017(8) C80 0.044(8) 0.040(8) 0.058(11) 0.000(8) 0.011(7) 0.015(7) C81 0.046(9) 0.045(9) 0.067(11) -0.001(8) 0.002(8) 0.022(7) C82 0.051(9) 0.041(9) 0.057(10) -0.011(7) -0.007(7) 0.024(8) C83 0.033(8) 0.049(9) 0.060(10) -0.004(8) -0.002(7) 0.020(7) C84 0.062(10) 0.054(10) 0.060(12) -0.001(9) -0.008(9) 0.028(9) C85 0.094(15) 0.064(13) 0.15(2) 0.053(14) 0.060(15) 0.025(12) C86 0.054(10) 0.075(12) 0.101(15) 0.020(11) 0.020(10) 0.039(10) C87 0.034(8) 0.040(8) 0.043(9) -0.002(7) -0.005(6) 0.004(6) C88 0.056(9) 0.044(8) 0.033(9) 0.005(7) -0.002(7) 0.026(8) C89 0.085(13) 0.051(10) 0.076(13) -0.004(9) 0.003(11) 0.041(10) C90 0.068(11) 0.054(11) 0.061(11) 0.007(9) 0.014(8) 0.035(9) C91 0.056(9) 0.043(9) 0.056(11) 0.004(8) 0.007(8) 0.022(8) C92 0.065(14) 0.108(19) 0.076(16) -0.018(14) 0.006(11) 0.026(14) C93 0.065(12) 0.059(11) 0.092(15) 0.026(10) 0.027(11) 0.019(10) C94 0.066(13) 0.096(16) 0.15(2) 0.031(15) 0.068(14) 0.035(12) C95 0.096(16) 0.065(13) 0.16(2) 0.010(14) 0.077(16) 0.025(12) C96 0.078(13) 0.052(11) 0.118(17) 0.018(11) 0.060(12) 0.020(10) C97 0.069(11) 0.032(8) 0.058(11) 0.011(8) 0.005(9) 0.020(8) C98 0.096(14) 0.082(14) 0.101(16) 0.041(13) 0.039(13) 0.055(12) C99 0.14(2) 0.112(18) 0.12(2) 0.069(15) 0.040(17) 0.071(17) C100 0.091(15) 0.054(12) 0.093(17) 0.018(11) -0.009(13) 0.027(11) C101 0.042(8) 0.038(8) 0.032(8) 0.004(6) 0.006(6) 0.010(7) C102 0.048(9) 0.049(9) 0.058(11) 0.005(8) 0.017(8) 0.018(8) C103 0.035(8) 0.037(8) 0.064(11) -0.012(7) 0.003(7) 0.014(7) C104 0.042(9) 0.045(9) 0.074(12) 0.008(8) 0.010(8) 0.001(8) C105 0.073(11) 0.043(9) 0.049(10) -0.007(7) 0.006(8) 0.028(8) C106 0.049(9) 0.051(9) 0.043(10) 0.001(7) 0.008(7) 0.018(7) C107 0.044(10) 0.072(12) 0.084(14) 0.009(10) 0.017(9) 0.022(9) C108 0.064(10) 0.071(12) 0.051(11) 0.002(9) -0.003(8) 0.038(9) C109 0.083(13) 0.082(13) 0.071(14) 0.028(11) 0.005(10) 0.052(11) C110 0.084(13) 0.081(14) 0.059(13) 0.023(11) 0.001(10) 0.040(11) C111 0.059(11) 0.100(15) 0.044(11) 0.003(10) -0.004(8) 0.032(10) C112 0.066(11) 0.059(11) 0.062(11) 0.016(9) 0.019(9) 0.031(9) C113 0.108(17) 0.077(14) 0.101(18) -0.001(13) 0.055(15) 0.047(13) C114 0.082(12) 0.067(11) 0.070(13) -0.009(10) 0.016(10) 0.045(10) C115 0.062(10) 0.063(11) 0.082(13) -0.009(9) 0.011(9) 0.038(9) C116 0.090(14) 0.087(14) 0.103(17) -0.005(13) 0.031(13) 0.058(12) C117 0.108(16) 0.079(14) 0.077(15) -0.004(11) 0.027(12) 0.045(13) C118 0.073(11) 0.079(12) 0.074(13) 0.023(10) 0.001(10) 0.052(11) C119 0.052(9) 0.037(8) 0.070(12) -0.006(8) 0.020(8) 0.019(7) C120 0.064(12) 0.063(12) 0.122(18) 0.006(12) -0.001(12) 0.039(10) C121 0.11(3) 0.10(3) 0.12(4) 0.05(3) 0.07(3) 0.06(3) C122 0.06(2) 0.13(4) 0.18(5) 0.10(4) -0.03(3) 0.03(3) C123 0.059(11) 0.102(15) 0.057(11) 0.023(10) 0.005(9) 0.055(11) _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 C22 1.72(2) . ? Co1 C21 1.807(17) . ? Co1 P1 2.198(4) . Y Co1 Co3 2.514(2) . ? Co1 Co4 2.525(2) . ? Co1 Co2 2.551(3) . ? Co2 C58 1.798(19) . ? Co2 C59 1.966(14) . ? Co2 C60 1.968(15) . ? Co2 P2 2.191(4) . Y Co2 Co3 2.479(3) . Y Co2 Co4 2.491(2) . Y Co3 C20 1.789(19) . ? Co3 C62 1.953(14) . ? Co3 C59 1.957(13) . ? Co3 P3 2.164(4) . Y Co3 Co4 2.407(3) . Y Co4 C56 1.761(17) . ? Co4 C62 1.905(18) . ? Co4 C60 1.988(16) . ? Co4 P4 2.171(4) . Y Co5 C65 1.781(16) . ? Co5 C70 1.945(16) . ? Co5 C66 1.949(15) . ? Co5 P5 2.164(4) . Y Co5 Co6 2.401(2) . Y Co5 Co7 2.487(3) . Y Co5 Co8 2.503(3) . Y Co6 C67 1.786(16) . ? Co6 C66 1.910(17) . ? Co6 C68 1.955(19) . ? Co6 P6 2.183(4) . Y Co6 Co7 2.455(3) . Y Co6 Co8 2.563(3) . Y Co7 C69 1.785(16) . ? Co7 C68 1.916(14) . ? Co7 C70 1.957(13) . ? Co7 P7 2.150(5) . Y Co7 Co8 2.550(2) . Y Co8 C89 1.77(2) . ? Co8 C90 1.824(17) . ? Co8 P8 2.216(4) . Y Cl1 C122 1.48(5) . ? Cl2 C122 1.68(6) . ? Cl3 C121 1.63(4) . ? Cl4 C121 1.70(4) . ? S1 C4 1.806(15) . ? S1 C77 1.821(12) . ? S2 C81 1.803(15) . ? S2 C106 1.808(14) . ? P1 N1 1.695(12) . ? P1 C28 1.846(13) . ? P1 C88 1.862(14) . ? P2 N1 1.722(12) . ? P2 C40 1.834(13) . ? P2 C16 1.842(13) . ? P3 N2 1.701(12) . ? P3 C46 1.852(16) . ? P3 C57 1.859(14) . ? P4 N2 1.697(11) . ? P4 C52 1.829(16) . ? P4 C34 1.831(14) . ? P5 N3 1.702(10) . ? P5 C10 1.816(13) . ? P5 C103 1.832(16) . ? P6 N3 1.718(10) . ? P6 C101 1.832(13) . ? P6 C83 1.830(15) . ? P7 N4 1.702(11) . ? P7 C91 1.818(15) . ? P7 C97 1.828(15) . ? P8 N4 1.713(11) . ? P8 C71 1.838(15) . ? P8 C119 1.854(14) . ? O1 C89 1.162(19) . ? O2 C67 1.132(16) . ? O3 C66 1.159(16) . ? O4 C90 1.120(16) . ? O5 C68 1.170(17) . ? O6 C70 1.143(14) . ? O7 C69 1.134(16) . ? O8 C65 1.136(16) . ? O9 C20 1.120(17) . ? O10 C62 1.175(16) . ? O11 C60 1.137(16) . ? O12 C56 1.141(16) . ? O13 C59 1.138(14) . ? O14 C58 1.129(17) . ? O15 C21 1.131(16) . ? O16 C22 1.18(2) . ? N1 C87 1.509(15) . ? N3 C80 1.493(17) . ? C1 C3 1.380(18) . ? C1 C2 1.383(19) . ? C1 H1 0.9500 . ? C2 C3 1.404(19) 2_546 ? C2 C4 1.517(17) . ? C3 C2 1.404(19) 2_546 ? C3 C106 1.499(19) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C28 1.375(19) . ? C5 C6 1.39(2) . ? C5 H5 0.9500 . ? C6 C25 1.39(2) . ? C6 H6 0.9500 . ? C7 C18 1.35(2) . ? C7 C12 1.38(2) . ? C7 H7 0.9500 . ? C8 C9 1.37(2) . ? C8 C123 1.36(2) . ? C8 H8 0.9500 . ? C9 C10 1.395(17) . ? C9 H9 0.9500 . ? C10 C64 1.384(18) . ? C11 C12 1.379(19) . ? C11 C16 1.399(18) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.35(2) . ? C13 C38 1.38(2) . ? C13 H13 0.9500 . ? C14 C15 1.43(2) . ? C14 H14 0.9500 . ? C15 C40 1.36(2) . ? C15 H15 0.9500 . ? C16 C17 1.404(18) . ? C17 C18 1.373(19) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C30 1.37(2) . ? C19 C24 1.38(2) . ? C19 H19 0.9500 . ? C23 C24 1.353(18) . ? C23 C88 1.397(18) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.38(2) . ? C25 H25 0.9500 . ? C26 C27 1.37(2) . ? C26 H26 0.9500 . ? C27 C28 1.415(18) . ? C27 H27 0.9500 . ? C29 C30 1.365(18) . ? C29 C88 1.396(17) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C54 1.36(2) . ? C31 C36 1.37(2) . ? C31 H31 0.9500 . ? C32 C37 1.41(3) . ? C32 C33 1.40(2) . ? C32 H32 0.9500 . ? C33 C34 1.35(2) . ? C33 H33 0.9500 . ? C34 C41 1.36(2) . ? C35 C36 1.35(2) . ? C35 C52 1.406(19) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.33(3) . ? C37 H37 0.9500 . ? C38 C39 1.38(2) . ? C38 H38 0.9500 . ? C39 C40 1.36(2) . ? C39 H39 0.9500 . ? C41 C42 1.38(2) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C55 1.35(2) . ? C43 C48 1.37(2) . ? C43 H43 0.9500 . ? C44 C49 1.32(3) . ? C44 C45 1.43(3) . ? C44 H44 0.9500 . ? C45 C46 1.35(2) . ? C45 H45 0.9500 . ? C46 C51 1.41(2) . ? C47 C48 1.35(2) . ? C47 C57 1.357(19) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.35(3) . ? C49 H49 0.9500 . ? C50 C51 1.40(2) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.39(2) . ? C53 C54 1.35(2) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C61 1.38(2) . ? C55 H55 0.9500 . ? C57 C61 1.34(2) . ? C61 H61 0.9500 . ? C63 C64 1.391(19) . ? C63 C123 1.42(2) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C71 C72 1.37(2) . ? C71 C76 1.38(2) . ? C72 C73 1.44(3) . ? C72 H72 0.9500 . ? C73 C92 1.30(3) . ? C73 H73 0.9500 . ? C74 C85 1.34(2) . ? C74 C107 1.35(2) . ? C74 H74 0.9500 . ? C75 C92 1.36(3) . ? C75 C76 1.40(2) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C87 1.501(18) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.39(2) . ? C78 C101 1.400(17) . ? C78 H78 0.9500 . ? C79 C104 1.35(2) . ? C79 H79 0.9500 . ? C80 C81 1.53(2) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C101 1.379(18) . ? C82 C105 1.385(19) . ? C82 H82 0.9500 . ? C83 C108 1.39(2) . ? C83 C84 1.394(19) . ? C84 C111 1.38(2) . ? C84 H84 0.9500 . ? C85 C86 1.38(2) . ? C85 H85 0.9500 . ? C86 C103 1.40(2) . ? C86 H86 0.9500 . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C91 C96 1.37(2) . ? C91 C112 1.38(2) . ? C92 H92 0.9500 . ? C93 C94 1.35(2) . ? C93 C112 1.37(2) . ? C93 H93 0.9500 . ? C94 C95 1.39(3) . ? C94 H94 0.9500 . ? C95 C96 1.36(2) . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C98 1.35(2) . ? C97 C118 1.37(2) . ? C98 C99 1.41(3) . ? C98 H98 0.9500 . ? C99 C100 1.38(3) . ? C99 H99 0.9500 . ? C100 C120 1.36(3) . ? C100 H100 0.9500 . ? C102 C103 1.360(18) . ? C102 C107 1.38(2) . ? C102 H102 0.9500 . ? C104 C105 1.37(2) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C107 H107 0.9500 . ? C108 C109 1.41(2) . ? C108 H108 0.9500 . ? C109 C110 1.38(2) . ? C109 H109 0.9500 . ? C110 C111 1.37(2) . ? C110 H110 0.9500 . ? C111 H111 0.9500 . ? C112 H112 0.9500 . ? C113 C116 1.35(3) . ? C113 C117 1.35(3) . ? C113 H113 0.9500 . ? C114 C117 1.37(2) . ? C114 C119 1.38(2) . ? C114 H114 0.9500 . ? C115 C116 1.37(2) . ? C115 C119 1.39(2) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C117 H117 0.9500 . ? C118 C120 1.37(2) . ? C118 H118 0.9500 . ? C120 H120 0.9500 . ? C121 H12C 0.9900 . ? C121 H12D 0.9900 . ? C122 H12A 0.9900 . ? C122 H12B 0.9900 . ? C123 H123 0.9500 . ? 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 C22 Co1 C21 99.3(7) . . ? C22 Co1 P1 93.9(5) . . ? C21 Co1 P1 105.3(4) . . ? C22 Co1 Co3 92.8(5) . . Y C21 Co1 Co3 142.3(4) . . Y P1 Co1 Co3 109.28(12) . . Y C22 Co1 Co4 109.9(5) . . Y C21 Co1 Co4 85.3(4) . . Y P1 Co1 Co4 152.20(14) . . Y Co3 Co1 Co4 57.07(7) . . Y C22 Co1 Co2 151.2(5) . . Y C21 Co1 Co2 105.4(5) . . Y P1 Co1 Co2 93.47(12) . . Y Co3 Co1 Co2 58.60(7) . . Y Co4 Co1 Co2 58.76(7) . . Y C58 Co2 C59 93.2(6) . . ? C58 Co2 C60 95.7(6) . . ? C59 Co2 C60 159.9(6) . . ? C58 Co2 P2 96.7(4) . . ? C59 Co2 P2 98.0(4) . . ? C60 Co2 P2 98.9(4) . . ? C58 Co2 Co3 115.9(4) . . Y C59 Co2 Co3 50.7(4) . . Y C60 Co2 Co3 109.3(5) . . Y P2 Co2 Co3 133.38(14) . . Y C58 Co2 Co4 115.9(4) . . Y C59 Co2 Co4 108.6(4) . . Y C60 Co2 Co4 51.3(5) . . Y P2 Co2 Co4 135.71(12) . . Y Co3 Co2 Co4 57.94(7) . . Y C58 Co2 Co1 175.2(4) . . Y C59 Co2 Co1 85.9(4) . . Y C60 Co2 Co1 83.8(4) . . Y P2 Co2 Co1 88.14(12) . . Y Co3 Co2 Co1 59.94(7) . . Y Co4 Co2 Co1 60.10(7) . . Y C20 Co3 C62 100.7(7) . . ? C20 Co3 C59 92.2(6) . . ? C62 Co3 C59 159.1(6) . . ? C20 Co3 P3 98.7(4) . . ? C62 Co3 P3 97.0(4) . . ? C59 Co3 P3 97.3(4) . . ? C20 Co3 Co4 148.4(4) . . Y C62 Co3 Co4 50.5(5) . . Y C59 Co3 Co4 112.2(4) . . Y P3 Co3 Co4 97.80(13) . . Y C20 Co3 Co2 137.4(4) . . Y C62 Co3 Co2 110.1(5) . . Y C59 Co3 Co2 51.0(4) . . Y P3 Co3 Co2 105.72(13) . . Y Co4 Co3 Co2 61.28(7) . . Y C20 Co3 Co1 101.7(4) . . Y C62 Co3 Co1 74.3(4) . . Y C59 Co3 Co1 87.1(4) . . Y P3 Co3 Co1 158.93(14) . . Y Co4 Co3 Co1 61.72(7) . . Y Co2 Co3 Co1 61.46(7) . . Y C56 Co4 C62 96.9(7) . . ? C56 Co4 C60 94.6(6) . . ? C62 Co4 C60 157.8(6) . . ? C56 Co4 P4 96.9(5) . . ? C62 Co4 P4 95.9(4) . . ? C60 Co4 P4 101.5(4) . . ? C56 Co4 Co3 147.5(6) . . Y C62 Co4 Co3 52.3(4) . . Y C60 Co4 Co3 111.4(4) . . Y P4 Co4 Co3 96.57(13) . . Y C56 Co4 Co2 141.4(5) . . Y C62 Co4 Co2 111.3(4) . . Y C60 Co4 Co2 50.6(4) . . Y P4 Co4 Co2 105.44(13) . . Y Co3 Co4 Co2 60.78(7) . . Y C56 Co4 Co1 104.6(5) . . Y C62 Co4 Co1 74.7(4) . . Y C60 Co4 Co1 84.1(4) . . Y P4 Co4 Co1 157.32(13) . . Y Co3 Co4 Co1 61.22(7) . . Y Co2 Co4 Co1 61.13(7) . . Y C65 Co5 C70 96.3(6) . . ? C65 Co5 C66 97.5(7) . . ? C70 Co5 C66 156.8(6) . . ? C65 Co5 P5 96.7(5) . . ? C70 Co5 P5 97.6(4) . . ? C66 Co5 P5 99.2(4) . . ? C65 Co5 Co6 146.7(5) . . Y C70 Co5 Co6 110.9(4) . . Y C66 Co5 Co6 50.8(5) . . Y P5 Co5 Co6 98.43(12) . . Y C65 Co5 Co7 142.0(5) . . Y C70 Co5 Co7 50.6(4) . . Y C66 Co5 Co7 109.2(5) . . Y P5 Co5 Co7 104.92(13) . . Y Co6 Co5 Co7 60.28(8) . . Y C65 Co5 Co8 102.5(4) . . Y C70 Co5 Co8 84.4(4) . . Y C66 Co5 Co8 74.5(5) . . Y P5 Co5 Co8 160.39(13) . . Y Co6 Co5 Co8 62.99(8) . . Y Co7 Co5 Co8 61.45(8) . . Y C67 Co6 C66 101.8(7) . . ? C67 Co6 C68 90.4(6) . . ? C66 Co6 C68 155.0(6) . . ? C67 Co6 P6 94.8(5) . . ? C66 Co6 P6 99.6(4) . . ? C68 Co6 P6 101.0(4) . . ? C67 Co6 Co5 153.3(5) . . Y C66 Co6 Co5 52.3(4) . . Y C68 Co6 Co5 111.4(4) . . Y P6 Co6 Co5 95.96(12) . . Y C67 Co6 Co7 139.1(5) . . Y C66 Co6 Co7 111.9(4) . . Y C68 Co6 Co7 49.9(4) . . Y P6 Co6 Co7 101.60(12) . . Y Co5 Co6 Co7 61.60(8) . . Y C67 Co6 Co8 110.2(5) . . Y C66 Co6 Co8 73.6(4) . . Y C68 Co6 Co8 81.8(4) . . Y P6 Co6 Co8 154.90(12) . . Y Co5 Co6 Co8 60.45(7) . . Y Co7 Co6 Co8 61.02(7) . . Y C69 Co7 C68 92.3(6) . . ? C69 Co7 C70 101.5(6) . . ? C68 Co7 C70 159.3(7) . . ? C69 Co7 P7 93.4(5) . . ? C68 Co7 P7 103.2(5) . . ? C70 Co7 P7 91.4(5) . . ? C69 Co7 Co6 114.7(5) . . Y C68 Co7 Co6 51.3(5) . . Y C70 Co7 Co6 108.3(5) . . Y P7 Co7 Co6 140.42(13) . . Y C69 Co7 Co5 121.8(5) . . Y C68 Co7 Co5 109.3(5) . . Y C70 Co7 Co5 50.2(5) . . Y P7 Co7 Co5 129.70(13) . . Y Co6 Co7 Co5 58.12(7) . . Y C69 Co7 Co8 175.2(4) . . Y C68 Co7 Co8 82.9(4) . . Y C70 Co7 Co8 82.9(4) . . Y P7 Co7 Co8 88.44(12) . . Y Co6 Co7 Co8 61.58(7) . . Y Co5 Co7 Co8 59.58(7) . . Y C89 Co8 C90 99.4(7) . . ? C89 Co8 P8 100.2(6) . . ? C90 Co8 P8 96.1(5) . . ? C89 Co8 Co5 147.0(5) . . Y C90 Co8 Co5 95.1(5) . . Y P8 Co8 Co5 107.47(13) . . Y C89 Co8 Co7 102.1(5) . . Y C90 Co8 Co7 154.0(5) . . Y P8 Co8 Co7 94.33(12) . . Y Co5 Co8 Co7 58.97(7) . . Y C89 Co8 Co6 90.7(5) . . Y C90 Co8 Co6 108.2(5) . . Y P8 Co8 Co6 151.43(13) . . Y Co5 Co8 Co6 56.56(7) . . Y Co7 Co8 Co6 57.40(7) . . Y C4 S1 C77 101.1(7) . . ? C81 S2 C106 102.0(6) . . ? N1 P1 C28 107.3(6) . . ? N1 P1 C88 101.8(6) . . ? C28 P1 C88 98.9(6) . . ? N1 P1 Co1 110.8(4) . . ? C28 P1 Co1 118.0(4) . . ? C88 P1 Co1 118.2(4) . . ? N1 P2 C40 104.1(6) . . ? N1 P2 C16 99.9(5) . . ? C40 P2 C16 103.9(6) . . ? N1 P2 Co2 114.0(4) . . ? C40 P2 Co2 114.4(4) . . ? C16 P2 Co2 118.6(5) . . ? N2 P3 C46 104.7(7) . . ? N2 P3 C57 101.8(6) . . ? C46 P3 C57 99.4(7) . . ? N2 P3 Co3 111.9(4) . . ? C46 P3 Co3 116.5(5) . . ? C57 P3 Co3 120.4(5) . . ? N2 P4 C52 104.8(6) . . ? N2 P4 C34 102.0(6) . . ? C52 P4 C34 103.8(7) . . ? N2 P4 Co4 112.7(4) . . ? C52 P4 Co4 117.5(5) . . ? C34 P4 Co4 114.5(5) . . ? N3 P5 C10 108.2(5) . . ? N3 P5 C103 104.8(6) . . ? C10 P5 C103 101.7(6) . . ? N3 P5 Co5 112.8(4) . . ? C10 P5 Co5 110.5(5) . . ? C103 P5 Co5 117.9(4) . . ? N3 P6 C101 107.7(6) . . ? N3 P6 C83 102.1(6) . . ? C101 P6 C83 100.4(6) . . ? N3 P6 Co6 113.8(4) . . ? C101 P6 Co6 114.1(5) . . ? C83 P6 Co6 117.2(5) . . ? N4 P7 C91 104.0(6) . . ? N4 P7 C97 100.0(6) . . ? C91 P7 C97 102.0(7) . . ? N4 P7 Co7 114.4(4) . . ? C91 P7 Co7 117.0(5) . . ? C97 P7 Co7 117.1(6) . . ? N4 P8 C71 103.1(7) . . ? N4 P8 C119 102.4(7) . . ? C71 P8 C119 99.2(7) . . ? N4 P8 Co8 110.1(4) . . ? C71 P8 Co8 121.6(5) . . ? C119 P8 Co8 117.9(6) . . ? C87 N1 P1 120.7(9) . . ? C87 N1 P2 122.4(9) . . ? P1 N1 P2 116.7(6) . . ? P4 N2 P3 120.4(7) . . ? C80 N3 P5 120.9(8) . . ? C80 N3 P6 119.8(8) . . ? P5 N3 P6 118.9(6) . . ? P7 N4 P8 116.8(7) . . ? C3 C1 C2 123.3(13) . . ? C3 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 119.9(11) . 2_546 ? C1 C2 C4 119.0(13) . . ? C3 C2 C4 121.2(13) 2_546 . ? C1 C3 C2 116.8(12) . 2_546 ? C1 C3 C106 119.2(14) . . ? C2 C3 C106 124.0(12) 2_546 . ? C2 C4 S1 107.5(10) . . ? C2 C4 H4A 110.2 . . ? S1 C4 H4A 110.2 . . ? C2 C4 H4B 110.2 . . ? S1 C4 H4B 110.2 . . ? H4A C4 H4B 108.5 . . ? C28 C5 C6 120.4(13) . . ? C28 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C25 119.1(15) . . ? C5 C6 H6 120.5 . . ? C25 C6 H6 120.5 . . ? C18 C7 C12 120.1(13) . . ? C18 C7 H7 119.9 . . ? C12 C7 H7 119.9 . . ? C9 C8 C123 119.9(14) . . ? C9 C8 H8 120.1 . . ? C123 C8 H8 120.1 . . ? C8 C9 C10 121.7(14) . . ? C8 C9 H9 119.2 . . ? C10 C9 H9 119.2 . . ? C64 C10 C9 118.3(12) . . ? C64 C10 P5 122.4(9) . . ? C9 C10 P5 117.8(10) . . ? C12 C11 C16 121.0(13) . . ? C12 C11 H11 119.5 . . ? C16 C11 H11 119.5 . . ? C7 C12 C11 119.8(14) . . ? C7 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C14 C13 C38 122.0(15) . . ? C14 C13 H13 119.0 . . ? C38 C13 H13 119.0 . . ? C13 C14 C15 117.7(17) . . ? C13 C14 H14 121.1 . . ? C15 C14 H14 121.1 . . ? C40 C15 C14 120.9(14) . . ? C40 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C11 C16 C17 117.3(12) . . ? C11 C16 P2 118.8(10) . . ? C17 C16 P2 123.0(11) . . ? C18 C17 C16 120.4(13) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C7 C18 C17 121.2(14) . . ? C7 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C30 C19 C24 119.6(13) . . ? C30 C19 H19 120.2 . . ? C24 C19 H19 120.2 . . ? O9 C20 Co3 174.3(14) . . ? O15 C21 Co1 174.9(14) . . ? O16 C22 Co1 176.3(14) . . ? C24 C23 C88 120.2(13) . . ? C24 C23 H23 119.9 . . ? C88 C23 H23 119.9 . . ? C23 C24 C19 120.6(13) . . ? C23 C24 H24 119.7 . . ? C19 C24 H24 119.7 . . ? C26 C25 C6 121.0(13) . . ? C26 C25 H25 119.5 . . ? C6 C25 H25 119.5 . . ? C27 C26 C25 120.0(14) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 119.9(15) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C5 C28 C27 119.5(13) . . ? C5 C28 P1 119.3(10) . . ? C27 C28 P1 121.1(12) . . ? C30 C29 C88 119.8(13) . . ? C30 C29 H29 120.1 . . ? C88 C29 H29 120.1 . . ? C29 C30 C19 120.7(14) . . ? C29 C30 H30 119.6 . . ? C19 C30 H30 119.6 . . ? C54 C31 C36 119.1(15) . . ? C54 C31 H31 120.5 . . ? C36 C31 H31 120.5 . . ? C37 C32 C33 117.8(18) . . ? C37 C32 H32 121.1 . . ? C33 C32 H32 121.1 . . ? C34 C33 C32 121.2(17) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C33 C34 C41 119.0(14) . . ? C33 C34 P4 117.6(12) . . ? C41 C34 P4 123.3(13) . . ? C36 C35 C52 121.0(15) . . ? C36 C35 H35 119.5 . . ? C52 C35 H35 119.5 . . ? C35 C36 C31 120.9(15) . . ? C35 C36 H36 119.6 . . ? C31 C36 H36 119.6 . . ? C42 C37 C32 119.9(16) . . ? C42 C37 H37 120.0 . . ? C32 C37 H37 120.0 . . ? C39 C38 C13 118.7(16) . . ? C39 C38 H38 120.6 . . ? C13 C38 H38 120.6 . . ? C40 C39 C38 121.2(17) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C39 C40 C15 119.5(13) . . ? C39 C40 P2 120.7(12) . . ? C15 C40 P2 119.3(11) . . ? C34 C41 C42 121.2(17) . . ? C34 C41 H41 119.4 . . ? C42 C41 H41 119.4 . . ? C37 C42 C41 120.9(18) . . ? C37 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C55 C43 C48 120.0(17) . . ? C55 C43 H43 120.0 . . ? C48 C43 H43 120.0 . . ? C49 C44 C45 117(2) . . ? C49 C44 H44 121.4 . . ? C45 C44 H44 121.4 . . ? C46 C45 C44 119(2) . . ? C46 C45 H45 120.3 . . ? C44 C45 H45 120.3 . . ? C45 C46 C51 119.3(16) . . ? C45 C46 P3 125.6(14) . . ? C51 C46 P3 114.9(14) . . ? C48 C47 C57 121.4(16) . . ? C48 C47 H47 119.3 . . ? C57 C47 H47 119.3 . . ? C47 C48 C43 119.0(16) . . ? C47 C48 H48 120.5 . . ? C43 C48 H48 120.5 . . ? C44 C49 C50 128(2) . . ? C44 C49 H49 116.1 . . ? C50 C49 H49 116.1 . . ? C49 C50 C51 115(2) . . ? C49 C50 H50 122.6 . . ? C51 C50 H50 122.6 . . ? C50 C51 C46 121.4(19) . . ? C50 C51 H51 119.3 . . ? C46 C51 H51 119.3 . . ? C53 C52 C35 116.8(14) . . ? C53 C52 P4 123.3(12) . . ? C35 C52 P4 119.9(12) . . ? C54 C53 C52 120.8(14) . . ? C54 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? C31 C54 C53 121.5(16) . . ? C31 C54 H54 119.2 . . ? C53 C54 H54 119.2 . . ? C43 C55 C61 119.9(17) . . ? C43 C55 H55 120.1 . . ? C61 C55 H55 120.1 . . ? O12 C56 Co4 178.0(16) . . ? C61 C57 C47 120.0(14) . . ? C61 C57 P3 120.1(11) . . ? C47 C57 P3 119.9(12) . . ? O14 C58 Co2 178.0(13) . . ? O13 C59 Co3 138.2(11) . . ? O13 C59 Co2 143.2(11) . . ? Co3 C59 Co2 78.4(5) . . ? O11 C60 Co2 143.0(12) . . ? O11 C60 Co4 139.0(11) . . ? Co2 C60 Co4 78.0(6) . . ? C57 C61 C55 119.8(14) . . ? C57 C61 H61 120.1 . . ? C55 C61 H61 120.1 . . ? O10 C62 Co4 142.2(11) . . ? O10 C62 Co3 140.5(13) . . ? Co4 C62 Co3 77.2(7) . . ? C64 C63 C123 118.2(14) . . ? C64 C63 H63 120.9 . . ? C123 C63 H63 120.9 . . ? C10 C64 C63 121.2(13) . . ? C10 C64 H64 119.4 . . ? C63 C64 H64 119.4 . . ? O8 C65 Co5 177.5(16) . . ? O3 C66 Co6 140.9(11) . . ? O3 C66 Co5 142.1(12) . . ? Co6 C66 Co5 76.9(6) . . ? O2 C67 Co6 176.4(15) . . ? O5 C68 Co7 143.1(14) . . ? O5 C68 Co6 138.1(12) . . ? Co7 C68 Co6 78.7(7) . . ? O7 C69 Co7 173.7(14) . . ? O6 C70 Co5 139.3(12) . . ? O6 C70 Co7 141.5(13) . . ? Co5 C70 Co7 79.2(5) . . ? C72 C71 C76 119.6(15) . . ? C72 C71 P8 118.8(13) . . ? C76 C71 P8 121.6(13) . . ? C71 C72 C73 116.7(17) . . ? C71 C72 H72 121.6 . . ? C73 C72 H72 121.6 . . ? C92 C73 C72 124(2) . . ? C92 C73 H73 117.9 . . ? C72 C73 H73 117.9 . . ? C85 C74 C107 120.6(18) . . ? C85 C74 H74 119.7 . . ? C107 C74 H74 119.7 . . ? C92 C75 C76 121.8(19) . . ? C92 C75 H75 119.1 . . ? C76 C75 H75 119.1 . . ? C71 C76 C75 119.7(17) . . ? C71 C76 H76 120.2 . . ? C75 C76 H76 120.2 . . ? C87 C77 S1 109.3(9) . . ? C87 C77 H77A 109.8 . . ? S1 C77 H77A 109.8 . . ? C87 C77 H77B 109.8 . . ? S1 C77 H77B 109.8 . . ? H77A C77 H77B 108.3 . . ? C79 C78 C101 119.9(13) . . ? C79 C78 H78 120.1 . . ? C101 C78 H78 120.1 . . ? C104 C79 C78 120.8(14) . . ? C104 C79 H79 119.6 . . ? C78 C79 H79 119.6 . . ? N3 C80 C81 116.0(11) . . ? N3 C80 H80A 108.3 . . ? C81 C80 H80A 108.3 . . ? N3 C80 H80B 108.3 . . ? C81 C80 H80B 108.3 . . ? H80A C80 H80B 107.4 . . ? C80 C81 S2 111.3(10) . . ? C80 C81 H81A 109.4 . . ? S2 C81 H81A 109.4 . . ? C80 C81 H81B 109.4 . . ? S2 C81 H81B 109.4 . . ? H81A C81 H81B 108.0 . . ? C101 C82 C105 120.6(13) . . ? C101 C82 H82 119.7 . . ? C105 C82 H82 119.7 . . ? C108 C83 C84 117.5(14) . . ? C108 C83 P6 118.1(11) . . ? C84 C83 P6 124.3(12) . . ? C111 C84 C83 121.3(15) . . ? C111 C84 H84 119.3 . . ? C83 C84 H84 119.3 . . ? C74 C85 C86 119.2(18) . . ? C74 C85 H85 120.4 . . ? C86 C85 H85 120.4 . . ? C85 C86 C103 122.1(16) . . ? C85 C86 H86 118.9 . . ? C103 C86 H86 118.9 . . ? C77 C87 N1 112.5(10) . . ? C77 C87 H87A 109.1 . . ? N1 C87 H87A 109.1 . . ? C77 C87 H87B 109.1 . . ? N1 C87 H87B 109.1 . . ? H87A C87 H87B 107.8 . . ? C23 C88 C29 119.1(13) . . ? C23 C88 P1 121.4(10) . . ? C29 C88 P1 119.3(11) . . ? O1 C89 Co8 177.6(17) . . ? O4 C90 Co8 178.0(15) . . ? C96 C91 C112 118.0(15) . . ? C96 C91 P7 122.1(12) . . ? C112 C91 P7 119.8(12) . . ? C73 C92 C75 118(2) . . ? C73 C92 H92 121.0 . . ? C75 C92 H92 121.0 . . ? C94 C93 C112 119.9(17) . . ? C94 C93 H93 120.1 . . ? C112 C93 H93 120.1 . . ? C93 C94 C95 120.0(16) . . ? C93 C94 H94 120.0 . . ? C95 C94 H94 120.0 . . ? C96 C95 C94 119.3(17) . . ? C96 C95 H95 120.4 . . ? C94 C95 H95 120.4 . . ? C95 C96 C91 121.6(17) . . ? C95 C96 H96 119.2 . . ? C91 C96 H96 119.2 . . ? C98 C97 C118 116.6(15) . . ? C98 C97 P7 120.8(14) . . ? C118 C97 P7 122.6(13) . . ? C97 C98 C99 122.6(18) . . ? C97 C98 H98 118.7 . . ? C99 C98 H98 118.7 . . ? C100 C99 C98 118(2) . . ? C100 C99 H99 121.2 . . ? C98 C99 H99 121.2 . . ? C120 C100 C99 120.5(18) . . ? C120 C100 H100 119.8 . . ? C99 C100 H100 119.8 . . ? C82 C101 C78 118.4(13) . . ? C82 C101 P6 125.1(10) . . ? C78 C101 P6 116.5(10) . . ? C103 C102 C107 122.1(15) . . ? C103 C102 H102 118.9 . . ? C107 C102 H102 118.9 . . ? C102 C103 C86 115.6(15) . . ? C102 C103 P5 125.0(12) . . ? C86 C103 P5 119.4(11) . . ? C79 C104 C105 120.0(14) . . ? C79 C104 H104 120.0 . . ? C105 C104 H104 120.0 . . ? C104 C105 C82 120.3(14) . . ? C104 C105 H105 119.9 . . ? C82 C105 H105 119.9 . . ? C3 C106 S2 117.6(10) . . ? C3 C106 H10A 107.9 . . ? S2 C106 H10A 107.9 . . ? C3 C106 H10B 107.9 . . ? S2 C106 H10B 107.9 . . ? H10A C106 H10B 107.2 . . ? C74 C107 C102 120.4(15) . . ? C74 C107 H107 119.8 . . ? C102 C107 H107 119.8 . . ? C83 C108 C109 120.7(14) . . ? C83 C108 H108 119.7 . . ? C109 C108 H108 119.7 . . ? C110 C109 C108 120.3(16) . . ? C110 C109 H109 119.9 . . ? C108 C109 H109 119.9 . . ? C111 C110 C109 118.8(16) . . ? C111 C110 H110 120.6 . . ? C109 C110 H110 120.6 . . ? C110 C111 C84 121.3(16) . . ? C110 C111 H111 119.3 . . ? C84 C111 H111 119.3 . . ? C93 C112 C91 121.2(15) . . ? C93 C112 H112 119.4 . . ? C91 C112 H112 119.4 . . ? C116 C113 C117 121.2(18) . . ? C116 C113 H113 119.4 . . ? C117 C113 H113 119.4 . . ? C117 C114 C119 119.0(16) . . ? C117 C114 H114 120.5 . . ? C119 C114 H114 120.5 . . ? C116 C115 C119 120.8(18) . . ? C116 C115 H115 119.6 . . ? C119 C115 H115 119.6 . . ? C113 C116 C115 119.1(18) . . ? C113 C116 H116 120.4 . . ? C115 C116 H116 120.4 . . ? C113 C117 C114 121.0(19) . . ? C113 C117 H117 119.5 . . ? C114 C117 H117 119.5 . . ? C120 C118 C97 123.7(18) . . ? C120 C118 H118 118.2 . . ? C97 C118 H118 118.2 . . ? C114 C119 C115 118.9(14) . . ? C114 C119 P8 119.0(12) . . ? C115 C119 P8 122.1(13) . . ? C100 C120 C118 119.0(19) . . ? C100 C120 H120 120.5 . . ? C118 C120 H120 120.5 . . ? Cl3 C121 Cl4 118(2) . . ? Cl3 C121 H12C 107.7 . . ? Cl4 C121 H12C 107.7 . . ? Cl3 C121 H12D 107.7 . . ? Cl4 C121 H12D 107.7 . . ? H12C C121 H12D 107.1 . . ? Cl1 C122 Cl2 122(3) . . ? Cl1 C122 H12A 106.9 . . ? Cl2 C122 H12A 106.9 . . ? Cl1 C122 H12B 106.9 . . ? Cl2 C122 H12B 106.9 . . ? H12A C122 H12B 106.7 . . ? C8 C123 C63 120.7(14) . . ? C8 C123 H123 119.7 . . ? C63 C123 H123 119.7 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.989 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.265