# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_section_title 'Metal clusters using a bulky phosphonate as a ligand' loop_ _publ_author_name R.Winpenny V.Baskar D.Collison E.McInnes E.C.Sanudo ; M.Shanmugam ; M.Shanmugam 'Qiang Wei' _publ_contact_author_name 'Prof. Richard Winpenny' _publ_contact_author_email RICHARD.WINPENNY@MANCHESTER.AC.UK data_oejlm137d _database_code_depnum_ccdc_archive 'CCDC 622125' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C106 H94.50 Mn4 N8 O13.50 P4' _chemical_formula_weight 2040.04 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.1648(11) _cell_length_b 17.4547(15) _cell_length_c 19.2761(13) _cell_angle_alpha 79.700(6) _cell_angle_beta 75.423(6) _cell_angle_gamma 69.810(7) _cell_volume 4914.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 30670 _cell_measurement_theta_min 2.5623 _cell_measurement_theta_max 31.9903 _exptl_crystal_description Block _exptl_crystal_colour Brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.378 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2109 _exptl_absorpt_coefficient_mu 0.635 _exptl_absorpt_correction_type 'Numerical Analytical' _exptl_absorpt_correction_T_min 0.8836 _exptl_absorpt_correction_T_max 0.9393 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++) (compiled Nov 6 2003, 09:43:27) Analytical Numeric absorption correctionusing a multifaceted crystal model based on expressions derived by R. C. Clark & J. S. Reid. ; _exptl_special_details ; Hydrogen atoms are not added in disordered co-ordinated pyridine and the solvent molecule ; _diffrn_ambient_temperature 100(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 'Oxford Diffraction XCaliber 2' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51259 _diffrn_reflns_av_R_equivalents 0.1034 _diffrn_reflns_av_sigmaI/netI 0.2373 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 32.03 _reflns_number_total 30670 _reflns_number_gt 12381 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++) (compiled Nov 6 2003, 09:43:27) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++) (compiled Nov 6 2003, 09:43:27) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++) (compiled Nov 6 2003, 09:43:27) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXS-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^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment Constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30670 _refine_ls_number_parameters 1190 _refine_ls_number_restraints 947 _refine_ls_R_factor_all 0.1938 _refine_ls_R_factor_gt 0.1021 _refine_ls_wR_factor_ref 0.2774 _refine_ls_wR_factor_gt 0.2410 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_restrained_S_all 0.959 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.36362(5) 0.19910(5) 0.36838(4) 0.01539(18) Uani 1 1 d . . . Mn2 Mn 0.17700(5) 0.37003(5) 0.34048(4) 0.01640(18) Uani 1 1 d . . . Mn3 Mn 0.28227(5) 0.19790(5) 0.23401(4) 0.01574(18) Uani 1 1 d . . . Mn4 Mn 0.40763(6) 0.34833(5) 0.20921(5) 0.01965(19) Uani 1 1 d . . . O1 O 0.3060(2) 0.2589(2) 0.29354(18) 0.0161(8) Uani 1 1 d . . . P11 P 0.21803(10) 0.38320(9) 0.16979(7) 0.0178(3) Uani 1 1 d . . . O11 O 0.3140(3) 0.3868(2) 0.1461(2) 0.0215(8) Uani 1 1 d . A . O12 O 0.2147(3) 0.2957(2) 0.1778(2) 0.0203(8) Uani 1 1 d . A . O13 O 0.1682(3) 0.4270(2) 0.2379(2) 0.0215(8) Uani 1 1 d . A . C11 C 0.1553(4) 0.4341(3) 0.0958(3) 0.0188(10) Uani 1 1 d U A . C12 C 0.2068(4) 0.4005(3) 0.0232(3) 0.0196(11) Uani 1 1 d U . . C13 C 0.2833(4) 0.3325(4) 0.0146(3) 0.0265(12) Uani 1 1 d U A . H13 H 0.3063 0.3050 0.0550 0.032 Uiso 1 1 calc R . . C14 C 0.3272(5) 0.3036(4) -0.0527(3) 0.0358(15) Uani 1 1 d U . . H14 H 0.3793 0.2586 -0.0569 0.043 Uiso 1 1 calc R A . C15 C 0.2919(5) 0.3431(4) -0.1130(4) 0.0358(15) Uani 1 1 d U A . H15 H 0.3198 0.3240 -0.1578 0.043 Uiso 1 1 calc R . . C16 C 0.2176(5) 0.4088(4) -0.1064(3) 0.0372(15) Uani 1 1 d U . . H16 H 0.1940 0.4350 -0.1469 0.045 Uiso 1 1 calc R A . C17 C 0.1759(5) 0.4379(4) -0.0400(3) 0.0361(15) Uani 1 1 d U A . H17 H 0.1251 0.4842 -0.0373 0.043 Uiso 1 1 calc R . . C18 C 0.0660(4) 0.4121(4) 0.1217(3) 0.0221(11) Uani 1 1 d U . . C19 C 0.0502(4) 0.3542(4) 0.0887(3) 0.0258(12) Uani 1 1 d U A . H19 H 0.0922 0.3305 0.0494 0.031 Uiso 1 1 calc R . . C20 C -0.0275(4) 0.3322(4) 0.1143(3) 0.0295(13) Uani 1 1 d U . . H20 H -0.0378 0.2948 0.0913 0.035 Uiso 1 1 calc R A . C21 C -0.0896(4) 0.3652(4) 0.1733(3) 0.0324(14) Uani 1 1 d U A . H21 H -0.1413 0.3498 0.1903 0.039 Uiso 1 1 calc R . . C22 C -0.0747(4) 0.4221(4) 0.2075(3) 0.0310(14) Uani 1 1 d U . . H22 H -0.1163 0.4447 0.2474 0.037 Uiso 1 1 calc R A . C23 C 0.0033(4) 0.4447(4) 0.1813(3) 0.0272(13) Uani 1 1 d U A . H23 H 0.0133 0.4823 0.2042 0.033 Uiso 1 1 calc R . . C24 C 0.1378(4) 0.5282(3) 0.0866(3) 0.0219(11) Uani 1 1 d U . . C25 C 0.0567(4) 0.5838(4) 0.0750(3) 0.0307(13) Uani 1 1 d U A . H25 H 0.0091 0.5647 0.0768 0.037 Uiso 1 1 calc R . . C26 C 0.0440(5) 0.6674(4) 0.0607(3) 0.0385(15) Uani 1 1 d U . . H26 H -0.0111 0.7034 0.0523 0.046 Uiso 1 1 calc R A . C27 C 0.1139(5) 0.6972(4) 0.0590(3) 0.0394(16) Uani 1 1 d U A . H27 H 0.1055 0.7533 0.0511 0.047 Uiso 1 1 calc R . . C28 C 0.1953(5) 0.6427(4) 0.0691(3) 0.0344(14) Uani 1 1 d U . . H28 H 0.2428 0.6620 0.0673 0.041 Uiso 1 1 calc R A . C29 C 0.2082(4) 0.5584(4) 0.0821(3) 0.0269(12) Uani 1 1 d U A . H29 H 0.2644 0.5223 0.0878 0.032 Uiso 1 1 calc R . . P51 P 0.17571(9) 0.18733(9) 0.38767(7) 0.0165(3) Uani 1 1 d . . . O51 O 0.2646(2) 0.1563(2) 0.41470(19) 0.0184(8) Uani 1 1 d . . . O52 O 0.1926(2) 0.1684(2) 0.30972(19) 0.0193(8) Uani 1 1 d . . . O53 O 0.1261(2) 0.2767(2) 0.3981(2) 0.0179(8) Uani 1 1 d . . . C51 C 0.1054(4) 0.1221(3) 0.4383(3) 0.0166(10) Uani 1 1 d U . . C52 C 0.0588(4) 0.1497(3) 0.5139(3) 0.0191(11) Uani 1 1 d U . . C53 C 0.1014(4) 0.1790(3) 0.5533(3) 0.0204(11) Uani 1 1 d U . . H53 H 0.1569 0.1865 0.5322 0.024 Uiso 1 1 calc R . . C54 C 0.0614(4) 0.1971(4) 0.6238(3) 0.0251(12) Uani 1 1 d U . . H54 H 0.0902 0.2165 0.6497 0.030 Uiso 1 1 calc R . . C55 C -0.0217(4) 0.1863(3) 0.6559(3) 0.0258(12) Uani 1 1 d U . . H55 H -0.0482 0.1981 0.7031 0.031 Uiso 1 1 calc R . . C56 C -0.0648(4) 0.1580(4) 0.6173(3) 0.0269(12) Uani 1 1 d U . . H56 H -0.1202 0.1504 0.6384 0.032 Uiso 1 1 calc R . . C57 C -0.0246(4) 0.1411(3) 0.5467(3) 0.0237(12) Uani 1 1 d U . . H57 H -0.0546 0.1233 0.5207 0.028 Uiso 1 1 calc R . . C58 C 0.1645(4) 0.0301(3) 0.4460(3) 0.0185(10) Uani 1 1 d U . . C59 C 0.1556(4) -0.0197(3) 0.5093(3) 0.0205(11) Uani 1 1 d U . . H59 H 0.1170 0.0029 0.5504 0.025 Uiso 1 1 calc R . . C60 C 0.2032(4) -0.1032(4) 0.5135(3) 0.0247(12) Uani 1 1 d U . . H60 H 0.1945 -0.1357 0.5569 0.030 Uiso 1 1 calc R . . C61 C 0.2629(4) -0.1384(4) 0.4543(4) 0.0294(13) Uani 1 1 d U . . H61 H 0.2953 -0.1941 0.4576 0.035 Uiso 1 1 calc R . . C62 C 0.2739(4) -0.0898(4) 0.3901(4) 0.0333(14) Uani 1 1 d U . . H62 H 0.3131 -0.1131 0.3496 0.040 Uiso 1 1 calc R . . C63 C 0.2273(4) -0.0068(4) 0.3853(3) 0.0271(13) Uani 1 1 d U . . H63 H 0.2369 0.0253 0.3419 0.032 Uiso 1 1 calc R . . C64 C 0.0333(4) 0.1363(4) 0.3924(3) 0.0211(11) Uani 1 1 d U . . C65 C 0.0278(4) 0.0728(4) 0.3608(3) 0.0265(12) Uani 1 1 d U . . H65 H 0.0647 0.0194 0.3698 0.032 Uiso 1 1 calc R . . C66 C -0.0333(5) 0.0892(5) 0.3153(3) 0.0358(14) Uani 1 1 d U . . H66 H -0.0364 0.0469 0.2938 0.043 Uiso 1 1 calc R . . C67 C -0.0882(5) 0.1676(5) 0.3028(3) 0.0390(15) Uani 1 1 d U . . H67 H -0.1276 0.1784 0.2719 0.047 Uiso 1 1 calc R . . C68 C -0.0859(4) 0.2318(4) 0.3356(3) 0.0344(14) Uani 1 1 d U . . H68 H -0.1243 0.2848 0.3276 0.041 Uiso 1 1 calc R . . C69 C -0.0247(4) 0.2152(4) 0.3811(3) 0.0254(12) Uani 1 1 d U . . H69 H -0.0230 0.2574 0.4036 0.030 Uiso 1 1 calc R . . P101 P 0.48264(9) 0.15328(9) 0.22007(8) 0.0179(3) Uani 1 1 d . . . C101 C 0.5843(4) 0.0760(3) 0.1739(3) 0.0205(11) Uani 1 1 d U A . C102 C 0.6537(4) 0.0438(4) 0.2237(3) 0.0235(11) Uani 1 1 d U . . C103 C 0.6696(4) 0.0992(4) 0.2594(3) 0.0259(12) Uani 1 1 d U A . H103 H 0.6381 0.1549 0.2537 0.031 Uiso 1 1 calc R . . C104 C 0.7330(4) 0.0702(4) 0.3038(3) 0.0293(13) Uani 1 1 d U . . H104 H 0.7422 0.1070 0.3283 0.035 Uiso 1 1 calc R A . C105 C 0.7816(5) -0.0111(4) 0.3118(4) 0.0401(15) Uani 1 1 d U A . H105 H 0.8240 -0.0291 0.3410 0.048 Uiso 1 1 calc R . . C106 C 0.7676(4) -0.0671(4) 0.2761(4) 0.0405(16) Uani 1 1 d U . . H106 H 0.8000 -0.1226 0.2815 0.049 Uiso 1 1 calc R A . C107 C 0.7035(4) -0.0384(4) 0.2316(3) 0.0302(13) Uani 1 1 d U A . H107 H 0.6946 -0.0754 0.2073 0.036 Uiso 1 1 calc R . . C108 C 0.5542(4) 0.0048(3) 0.1619(3) 0.0198(11) Uani 1 1 d U . . C109 C 0.5144(4) -0.0390(3) 0.2199(3) 0.0234(12) Uani 1 1 d U A . H109 H 0.5065 -0.0256 0.2662 0.028 Uiso 1 1 calc R . . C110 C 0.4860(4) -0.1026(4) 0.2107(3) 0.0263(12) Uani 1 1 d U . . H110 H 0.4599 -0.1312 0.2507 0.032 Uiso 1 1 calc R A . C111 C 0.4964(4) -0.1234(4) 0.1427(3) 0.0288(13) Uani 1 1 d U A . H111 H 0.4774 -0.1658 0.1366 0.035 Uiso 1 1 calc R . . C112 C 0.5351(4) -0.0809(4) 0.0839(3) 0.0317(13) Uani 1 1 d U . . H112 H 0.5423 -0.0947 0.0378 0.038 Uiso 1 1 calc R A . C113 C 0.5639(4) -0.0168(4) 0.0932(3) 0.0243(12) Uani 1 1 d U A . H113 H 0.5898 0.0117 0.0531 0.029 Uiso 1 1 calc R . . C114 C 0.6244(4) 0.1153(4) 0.1020(3) 0.0253(12) Uani 1 1 d U . . C115 C 0.7170(5) 0.0963(4) 0.0783(3) 0.0347(14) Uani 1 1 d U A . H115 H 0.7548 0.0608 0.1076 0.042 Uiso 1 1 calc R . . C116 C 0.7546(5) 0.1293(5) 0.0110(4) 0.0465(17) Uani 1 1 d U . . H116 H 0.8169 0.1138 -0.0045 0.056 Uiso 1 1 calc R A . C117 C 0.7005(6) 0.1843(5) -0.0322(4) 0.0493(18) Uani 1 1 d U A . H117 H 0.7258 0.2084 -0.0756 0.059 Uiso 1 1 calc R . . C118 C 0.6058(5) 0.2042(4) -0.0102(3) 0.0390(15) Uani 1 1 d U . . H118 H 0.5681 0.2393 -0.0397 0.047 Uiso 1 1 calc R A . C119 C 0.5707(5) 0.1701(4) 0.0564(3) 0.0301(13) Uani 1 1 d U A . H119 H 0.5084 0.1844 0.0715 0.036 Uiso 1 1 calc R . . O101 O 0.5017(3) 0.2352(2) 0.2067(2) 0.0238(9) Uani 1 1 d . A . O102 O 0.4059(2) 0.1577(2) 0.18385(19) 0.0200(8) Uani 1 1 d . A . O103 O 0.4630(2) 0.1224(2) 0.2996(2) 0.0202(8) Uani 1 1 d . A . P151 P 0.35689(9) 0.37701(9) 0.36940(7) 0.0164(3) Uani 1 1 d . . . O151 O 0.3719(3) 0.4191(2) 0.2928(2) 0.0242(9) Uani 1 1 d . A . O152 O 0.2574(2) 0.3899(2) 0.4005(2) 0.0206(8) Uani 1 1 d . A . O153 O 0.4110(2) 0.2861(2) 0.3717(2) 0.0178(8) Uani 1 1 d . A . C151 C 0.4037(4) 0.4222(3) 0.4260(3) 0.0187(10) Uani 1 1 d U A . C152 C 0.4189(4) 0.3633(3) 0.4956(3) 0.0218(11) Uani 1 1 d U . . C153 C 0.3488(4) 0.3351(4) 0.5366(3) 0.0271(12) Uani 1 1 d U A . H153 H 0.2962 0.3479 0.5195 0.033 Uiso 1 1 calc R . . C154 C 0.3558(5) 0.2884(4) 0.6023(3) 0.0345(14) Uani 1 1 d U . . H154 H 0.3093 0.2685 0.6282 0.041 Uiso 1 1 calc R A . C155 C 0.4325(5) 0.2717(4) 0.6292(4) 0.0390(16) Uani 1 1 d U A . H155 H 0.4369 0.2424 0.6742 0.047 Uiso 1 1 calc R . . C156 C 0.5028(5) 0.2990(4) 0.5888(3) 0.0334(14) Uani 1 1 d U . . H156 H 0.5551 0.2866 0.6062 0.040 Uiso 1 1 calc R A . C157 C 0.4962(4) 0.3441(4) 0.5235(3) 0.0257(12) Uani 1 1 d U A . H157 H 0.5438 0.3622 0.4973 0.031 Uiso 1 1 calc R . . C158 C 0.3378(4) 0.5063(3) 0.4466(3) 0.0216(11) Uani 1 1 d U . . C159 C 0.3239(4) 0.5325(4) 0.5151(3) 0.0289(13) Uani 1 1 d U A . H159 H 0.3546 0.4974 0.5492 0.035 Uiso 1 1 calc R . . C160 C 0.2665(4) 0.6082(4) 0.5324(4) 0.0350(14) Uani 1 1 d U . . H160 H 0.2602 0.6240 0.5775 0.042 Uiso 1 1 calc R A . C161 C 0.2179(4) 0.6614(4) 0.4843(4) 0.0328(14) Uani 1 1 d U A . H161 H 0.1781 0.7123 0.4967 0.039 Uiso 1 1 calc R . . C162 C 0.2300(5) 0.6370(4) 0.4171(4) 0.0365(15) Uani 1 1 d U . . H162 H 0.1975 0.6722 0.3841 0.044 Uiso 1 1 calc R A . C163 C 0.2889(4) 0.5617(4) 0.3977(4) 0.0313(13) Uani 1 1 d U A . H163 H 0.2963 0.5476 0.3518 0.038 Uiso 1 1 calc R . . C164 C 0.4951(4) 0.4289(3) 0.3790(3) 0.0205(11) Uani 1 1 d U . . C165 C 0.5098(4) 0.5056(4) 0.3613(3) 0.0269(12) Uani 1 1 d U A . H165 H 0.4649 0.5523 0.3782 0.032 Uiso 1 1 calc R . . C166 C 0.5909(4) 0.5120(4) 0.3187(4) 0.0366(15) Uani 1 1 d U . . H166 H 0.6007 0.5627 0.3085 0.044 Uiso 1 1 calc R A . C167 C 0.6571(5) 0.4432(4) 0.2914(4) 0.0389(15) Uani 1 1 d U A . H167 H 0.7104 0.4480 0.2615 0.047 Uiso 1 1 calc R . . C168 C 0.6434(5) 0.3670(5) 0.3088(4) 0.0425(16) Uani 1 1 d U . . H168 H 0.6880 0.3205 0.2913 0.051 Uiso 1 1 calc R A . C169 C 0.5623(4) 0.3608(4) 0.3530(4) 0.0318(14) Uani 1 1 d U A . H169 H 0.5536 0.3096 0.3650 0.038 Uiso 1 1 calc R . . N181 N 0.4245(3) 0.1399(3) 0.4533(2) 0.0189(10) Uani 1 1 d . . . C181 C 0.3855(4) 0.1067(4) 0.5153(3) 0.0239(12) Uani 1 1 d U . . H181 H 0.3258 0.1089 0.5212 0.029 Uiso 1 1 calc R . . C182 C 0.4296(4) 0.0696(4) 0.5708(3) 0.0278(13) Uani 1 1 d U . . H182 H 0.4000 0.0470 0.6129 0.033 Uiso 1 1 calc R . . C183 C 0.5181(4) 0.0659(4) 0.5640(3) 0.0307(13) Uani 1 1 d U . . H183 H 0.5489 0.0418 0.6011 0.037 Uiso 1 1 calc R . . C184 C 0.5589(4) 0.0996(4) 0.4997(3) 0.0295(13) Uani 1 1 d U . . H184 H 0.6185 0.0981 0.4927 0.035 Uiso 1 1 calc R . . C185 C 0.5114(4) 0.1353(4) 0.4460(3) 0.0254(12) Uani 1 1 d U . . H185 H 0.5402 0.1571 0.4030 0.030 Uiso 1 1 calc R . . N191 N 0.0568(3) 0.4721(3) 0.3862(2) 0.0198(10) Uani 1 1 d . . . C191 C -0.0271(4) 0.4782(4) 0.3817(3) 0.0269(13) Uani 1 1 d U . . H191 H -0.0348 0.4384 0.3598 0.032 Uiso 1 1 calc R . . C192 C -0.1022(4) 0.5412(4) 0.4081(3) 0.0315(14) Uani 1 1 d U . . H192 H -0.1594 0.5432 0.4049 0.038 Uiso 1 1 calc R . . C193 C -0.0906(4) 0.6010(4) 0.4392(3) 0.0311(14) Uani 1 1 d U . . H193 H -0.1400 0.6440 0.4574 0.037 Uiso 1 1 calc R . . C194 C -0.0042(4) 0.5963(4) 0.4431(3) 0.0261(12) Uani 1 1 d U . . H194 H 0.0053 0.6361 0.4636 0.031 Uiso 1 1 calc R . . C195 C 0.0670(4) 0.5311(4) 0.4159(3) 0.0237(12) Uani 1 1 d U . . H195 H 0.1249 0.5280 0.4182 0.028 Uiso 1 1 calc R . . N201 N 0.2502(3) 0.1282(3) 0.1748(2) 0.0211(10) Uani 1 1 d . . . C201 C 0.3087(4) 0.0627(4) 0.1431(3) 0.0273(13) Uani 1 1 d U . . H201 H 0.3691 0.0482 0.1450 0.033 Uiso 1 1 calc R . . C202 C 0.2817(5) 0.0151(4) 0.1070(4) 0.0352(14) Uani 1 1 d U . . H202 H 0.3238 -0.0298 0.0848 0.042 Uiso 1 1 calc R . . C203 C 0.1937(5) 0.0355(4) 0.1049(4) 0.0375(15) Uani 1 1 d U . . H203 H 0.1741 0.0036 0.0828 0.045 Uiso 1 1 calc R . . C204 C 0.1327(4) 0.1045(4) 0.1362(4) 0.0356(14) Uani 1 1 d U . . H204 H 0.0724 0.1211 0.1332 0.043 Uiso 1 1 calc R . . C205 C 0.1632(4) 0.1486(4) 0.1721(3) 0.0297(13) Uani 1 1 d U . . H205 H 0.1220 0.1935 0.1948 0.036 Uiso 1 1 calc R . . N211 N 0.4866(7) 0.4252(6) 0.1357(5) 0.0309(14) Uani 0.38 1 d PGU A 1 C211 C 0.4889(7) 0.4397(7) 0.0621(5) 0.0314(14) Uani 0.38 1 d PGU . 1 C212 C 0.5332(8) 0.4926(7) 0.0194(4) 0.0318(14) Uani 0.38 1 d PGU . 1 C213 C 0.5752(8) 0.5311(7) 0.0504(5) 0.0318(14) Uani 0.38 1 d PGU A 1 C214 C 0.5730(8) 0.5166(7) 0.1240(5) 0.0317(14) Uani 0.38 1 d PGU A 1 C215 C 0.5287(8) 0.4637(7) 0.1667(4) 0.0311(14) Uani 0.38 1 d PGU A 1 N21A N 0.5125(6) 0.4038(6) 0.1580(5) 0.0317(14) Uani 0.38 1 d PGU A 2 C21A C 0.5960(7) 0.3569(5) 0.1225(6) 0.0322(14) Uani 0.38 1 d PGU A 2 C21B C 0.6627(6) 0.3929(6) 0.0908(6) 0.0327(14) Uani 0.38 1 d PGU A 2 C21C C 0.6461(7) 0.4758(7) 0.0946(6) 0.0326(14) Uani 0.38 1 d PGU A 2 C21D C 0.5626(8) 0.5227(5) 0.1302(6) 0.0324(14) Uani 0.38 1 d PGU A 2 C21E C 0.4959(6) 0.4867(6) 0.1619(6) 0.0318(14) Uani 0.38 1 d PGU A 2 N41S N 0.8538(10) 0.1929(9) 0.1353(8) 0.008(3) Uiso 0.25 1 d P B 3 C41S C 0.7904(11) 0.2339(10) 0.1292(8) 0.001(3) Uiso 0.25 1 d PU B 3 C42S C 0.7000(13) 0.2905(12) 0.1196(10) 0.011(3) Uiso 0.25 1 d PU B 3 N11S N 0.9239(8) 0.1264(7) 0.8429(6) 0.036(3) Uiso 0.50 1 d P . . C11S C 0.9770(8) 0.0693(7) 0.8504(6) 0.026(3) Uiso 0.50 1 d PU . . C12S C 1.0470(8) -0.0045(8) 0.8639(7) 0.030(3) Uiso 0.50 1 d PU . . N22S N 0.0774(7) 0.1059(6) 0.9699(5) 0.028(2) Uiso 0.50 1 d P . . C21S C 0.1292(7) 0.1346(6) 0.9528(5) 0.015(2) Uiso 0.50 1 d PU . . C22S C 0.1998(7) 0.1756(7) 0.9305(6) 0.021(2) Uiso 0.50 1 d PU . . N31S N 0.8604(6) 0.7099(5) 0.2359(5) 0.085(3) Uiso 1 1 d . . . C31S C 0.9358(6) 0.6790(5) 0.2404(5) 0.057(2) Uiso 1 1 d U . . C32S C 1.0313(6) 0.6444(5) 0.2451(4) 0.053(2) Uiso 1 1 d U . . N51S N 0.7580(5) 0.2703(6) 0.7841(5) 0.051(3) Uiso 0.50 1 d PG . . C51S C 0.6967(7) 0.3491(5) 0.7848(6) 0.052(4) Uiso 0.50 1 d PGU . . C52S C 0.6121(7) 0.3639(5) 0.7704(7) 0.081(5) Uiso 0.50 1 d PGU . . C53S C 0.5889(6) 0.2998(7) 0.7554(6) 0.053(4) Uiso 0.50 1 d PGU . . C54S C 0.6502(7) 0.2211(6) 0.7547(6) 0.055(4) Uiso 0.50 1 d PGU . . C55S C 0.7348(7) 0.2063(5) 0.7691(6) 0.069(5) Uiso 0.50 1 d PGU . . O1WS O 0.7684(14) 0.4368(11) 0.7563(9) 0.121(6) Uani 0.50 1 d 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 Mn1 0.0159(4) 0.0169(4) 0.0159(4) 0.0002(3) -0.0052(3) -0.0079(3) Mn2 0.0158(4) 0.0197(4) 0.0162(4) -0.0013(3) -0.0043(3) -0.0083(3) Mn3 0.0169(4) 0.0175(4) 0.0151(4) -0.0002(3) -0.0049(3) -0.0078(3) Mn4 0.0187(4) 0.0239(5) 0.0191(4) -0.0034(3) -0.0049(3) -0.0090(4) O1 0.0172(18) 0.0193(19) 0.0140(18) 0.0016(15) -0.0083(15) -0.0065(16) P11 0.0200(7) 0.0193(7) 0.0151(7) 0.0000(6) -0.0064(6) -0.0061(6) O11 0.023(2) 0.025(2) 0.020(2) 0.0017(16) -0.0088(17) -0.0106(17) O12 0.026(2) 0.018(2) 0.021(2) 0.0039(16) -0.0116(17) -0.0103(17) O13 0.023(2) 0.025(2) 0.0167(19) -0.0040(16) -0.0076(16) -0.0045(17) C11 0.017(2) 0.022(3) 0.017(2) -0.001(2) -0.007(2) -0.004(2) C12 0.022(2) 0.023(3) 0.016(2) -0.002(2) -0.007(2) -0.009(2) C13 0.028(3) 0.027(3) 0.023(3) -0.003(2) -0.010(2) -0.004(2) C14 0.036(3) 0.036(3) 0.029(3) -0.012(3) 0.001(3) -0.005(3) C15 0.046(4) 0.034(3) 0.025(3) -0.011(3) -0.001(3) -0.011(3) C16 0.049(4) 0.036(3) 0.021(3) -0.003(3) -0.009(3) -0.005(3) C17 0.039(3) 0.039(3) 0.022(3) -0.005(3) -0.010(3) 0.001(3) C18 0.022(2) 0.027(3) 0.020(2) 0.002(2) -0.012(2) -0.007(2) C19 0.026(3) 0.033(3) 0.020(3) 0.002(2) -0.007(2) -0.014(2) C20 0.027(3) 0.036(3) 0.032(3) -0.001(3) -0.009(2) -0.016(3) C21 0.025(3) 0.043(3) 0.029(3) 0.009(3) -0.010(2) -0.013(3) C22 0.023(3) 0.042(3) 0.024(3) -0.001(3) -0.008(2) -0.003(3) C23 0.029(3) 0.030(3) 0.020(3) -0.001(2) -0.007(2) -0.006(2) C24 0.032(3) 0.021(3) 0.014(2) -0.002(2) -0.007(2) -0.008(2) C25 0.037(3) 0.028(3) 0.023(3) 0.003(2) -0.013(3) -0.003(3) C26 0.047(4) 0.034(3) 0.026(3) 0.002(3) -0.016(3) 0.000(3) C27 0.070(4) 0.020(3) 0.027(3) 0.002(3) -0.015(3) -0.011(3) C28 0.057(4) 0.024(3) 0.028(3) 0.000(2) -0.013(3) -0.018(3) C29 0.036(3) 0.024(3) 0.024(3) 0.001(2) -0.011(2) -0.010(2) P51 0.0155(7) 0.0196(7) 0.0171(7) -0.0007(6) -0.0043(5) -0.0087(6) O51 0.0171(18) 0.021(2) 0.0196(19) 0.0006(16) -0.0041(15) -0.0109(16) O52 0.0205(19) 0.024(2) 0.0185(19) 0.0023(16) -0.0054(16) -0.0151(17) O53 0.0162(18) 0.0177(19) 0.0216(19) 0.0047(15) -0.0085(16) -0.0077(16) C51 0.019(2) 0.016(2) 0.018(2) 0.0012(19) -0.0040(19) -0.012(2) C52 0.020(2) 0.013(2) 0.026(3) 0.004(2) -0.009(2) -0.006(2) C53 0.022(3) 0.017(3) 0.022(3) 0.001(2) -0.006(2) -0.007(2) C54 0.027(3) 0.025(3) 0.024(3) -0.007(2) -0.007(2) -0.005(2) C55 0.027(3) 0.022(3) 0.022(3) -0.005(2) -0.003(2) -0.001(2) C56 0.024(3) 0.025(3) 0.028(3) 0.000(2) -0.003(2) -0.008(2) C57 0.026(3) 0.022(3) 0.025(3) -0.001(2) -0.006(2) -0.010(2) C58 0.018(2) 0.017(2) 0.023(3) -0.002(2) -0.006(2) -0.009(2) C59 0.019(2) 0.021(3) 0.027(3) -0.001(2) -0.011(2) -0.010(2) C60 0.020(3) 0.024(3) 0.034(3) 0.003(2) -0.011(2) -0.010(2) C61 0.021(3) 0.023(3) 0.046(3) -0.004(3) -0.005(3) -0.010(2) C62 0.029(3) 0.028(3) 0.039(3) -0.013(3) 0.008(3) -0.010(3) C63 0.033(3) 0.019(3) 0.028(3) -0.007(2) 0.001(2) -0.010(2) C64 0.021(2) 0.029(3) 0.021(2) 0.003(2) -0.006(2) -0.018(2) C65 0.031(3) 0.035(3) 0.020(3) 0.001(2) -0.007(2) -0.020(3) C66 0.041(3) 0.054(4) 0.028(3) -0.002(3) -0.010(3) -0.033(3) C67 0.040(3) 0.067(4) 0.025(3) 0.007(3) -0.016(3) -0.033(3) C68 0.025(3) 0.051(4) 0.031(3) 0.012(3) -0.011(2) -0.021(3) C69 0.020(3) 0.030(3) 0.029(3) 0.007(2) -0.006(2) -0.016(2) P101 0.0164(7) 0.0210(7) 0.0169(7) -0.0028(6) -0.0038(5) -0.0059(6) C101 0.019(2) 0.025(3) 0.019(2) -0.003(2) -0.002(2) -0.009(2) C102 0.014(2) 0.032(3) 0.024(3) -0.006(2) -0.002(2) -0.005(2) C103 0.020(3) 0.029(3) 0.031(3) -0.009(2) -0.007(2) -0.006(2) C104 0.021(3) 0.042(3) 0.033(3) -0.007(3) -0.008(2) -0.017(3) C105 0.028(3) 0.046(4) 0.051(4) -0.003(3) -0.018(3) -0.010(3) C106 0.026(3) 0.038(3) 0.055(4) -0.004(3) -0.017(3) 0.000(3) C107 0.021(3) 0.032(3) 0.039(3) -0.005(3) -0.010(2) -0.007(2) C108 0.018(2) 0.022(3) 0.018(2) -0.002(2) -0.004(2) -0.004(2) C109 0.025(3) 0.025(3) 0.021(3) -0.005(2) -0.004(2) -0.007(2) C110 0.027(3) 0.022(3) 0.027(3) -0.004(2) -0.002(2) -0.006(2) C111 0.029(3) 0.024(3) 0.034(3) -0.009(2) -0.005(3) -0.007(2) C112 0.033(3) 0.037(3) 0.027(3) -0.010(3) -0.007(3) -0.009(3) C113 0.022(3) 0.025(3) 0.022(3) -0.008(2) 0.001(2) -0.003(2) C114 0.028(3) 0.028(3) 0.023(3) -0.005(2) -0.001(2) -0.015(2) C115 0.037(3) 0.050(4) 0.026(3) -0.005(3) 0.001(3) -0.029(3) C116 0.047(4) 0.062(4) 0.039(4) -0.014(3) 0.008(3) -0.036(3) C117 0.072(4) 0.055(4) 0.031(3) -0.008(3) 0.009(3) -0.043(4) C118 0.064(4) 0.036(3) 0.023(3) -0.008(3) -0.010(3) -0.022(3) C119 0.037(3) 0.026(3) 0.027(3) -0.009(2) 0.000(3) -0.013(3) O101 0.021(2) 0.029(2) 0.026(2) -0.0043(18) -0.0050(17) -0.0123(18) O102 0.0133(18) 0.029(2) 0.0188(19) -0.0039(16) -0.0035(15) -0.0073(16) O103 0.0182(19) 0.020(2) 0.021(2) -0.0084(16) -0.0045(16) -0.0012(16) P151 0.0174(7) 0.0180(7) 0.0175(7) -0.0026(5) -0.0057(5) -0.0083(6) O151 0.034(2) 0.024(2) 0.018(2) -0.0015(16) -0.0061(18) -0.0130(19) O152 0.0165(18) 0.023(2) 0.027(2) -0.0106(17) -0.0069(16) -0.0062(16) O153 0.0187(18) 0.0147(18) 0.024(2) -0.0029(15) -0.0090(16) -0.0062(15) C151 0.020(2) 0.019(2) 0.021(2) -0.004(2) -0.008(2) -0.009(2) C152 0.021(2) 0.021(3) 0.024(3) -0.005(2) -0.007(2) -0.004(2) C153 0.031(3) 0.035(3) 0.022(3) -0.004(2) -0.008(2) -0.016(3) C154 0.044(3) 0.037(3) 0.025(3) -0.001(3) -0.012(3) -0.013(3) C155 0.054(4) 0.030(3) 0.027(3) -0.005(3) -0.016(3) 0.000(3) C156 0.039(3) 0.029(3) 0.034(3) -0.013(3) -0.022(3) 0.003(3) C157 0.025(3) 0.023(3) 0.031(3) -0.013(2) -0.012(2) 0.000(2) C158 0.018(2) 0.023(3) 0.030(3) -0.005(2) -0.006(2) -0.012(2) C159 0.028(3) 0.026(3) 0.035(3) -0.009(2) -0.007(3) -0.008(2) C160 0.031(3) 0.033(3) 0.040(3) -0.016(3) -0.004(3) -0.005(3) C161 0.028(3) 0.020(3) 0.050(4) -0.014(3) -0.002(3) -0.006(2) C162 0.040(3) 0.025(3) 0.044(3) -0.005(3) -0.015(3) -0.004(3) C163 0.036(3) 0.026(3) 0.036(3) -0.008(3) -0.014(3) -0.008(3) C164 0.020(2) 0.027(3) 0.023(3) -0.008(2) -0.005(2) -0.013(2) C165 0.026(3) 0.033(3) 0.026(3) -0.011(2) 0.004(2) -0.017(2) C166 0.032(3) 0.047(4) 0.038(3) -0.011(3) 0.002(3) -0.024(3) C167 0.028(3) 0.054(4) 0.043(4) -0.013(3) 0.004(3) -0.027(3) C168 0.030(3) 0.050(4) 0.052(4) -0.023(3) 0.002(3) -0.017(3) C169 0.025(3) 0.037(3) 0.042(3) -0.017(3) -0.002(3) -0.016(3) N181 0.021(2) 0.015(2) 0.022(2) -0.0037(19) -0.0073(19) -0.0048(19) C181 0.020(3) 0.028(3) 0.021(3) 0.000(2) -0.004(2) -0.005(2) C182 0.033(3) 0.029(3) 0.019(3) -0.002(2) -0.005(2) -0.008(3) C183 0.038(3) 0.033(3) 0.020(3) 0.000(2) -0.016(3) -0.005(3) C184 0.029(3) 0.034(3) 0.031(3) 0.001(3) -0.015(3) -0.013(3) C185 0.028(3) 0.027(3) 0.026(3) 0.004(2) -0.011(2) -0.013(3) N191 0.022(2) 0.019(2) 0.020(2) -0.0031(19) -0.0018(19) -0.009(2) C191 0.025(3) 0.034(3) 0.026(3) -0.007(3) -0.009(2) -0.010(3) C192 0.021(3) 0.040(3) 0.033(3) -0.010(3) -0.008(2) -0.004(3) C193 0.023(3) 0.032(3) 0.030(3) -0.007(3) -0.001(2) -0.001(3) C194 0.026(3) 0.023(3) 0.028(3) 0.000(2) -0.004(2) -0.009(2) C195 0.020(3) 0.027(3) 0.025(3) -0.004(2) 0.000(2) -0.011(2) N201 0.025(2) 0.026(3) 0.018(2) -0.007(2) -0.002(2) -0.013(2) C201 0.030(3) 0.027(3) 0.030(3) -0.006(3) -0.008(3) -0.014(3) C202 0.042(3) 0.033(3) 0.039(3) -0.013(3) -0.006(3) -0.019(3) C203 0.038(3) 0.047(4) 0.042(3) -0.015(3) -0.008(3) -0.026(3) C204 0.027(3) 0.054(4) 0.037(3) -0.015(3) -0.009(3) -0.020(3) C205 0.025(3) 0.035(3) 0.035(3) -0.013(3) -0.009(3) -0.011(3) N211 0.038(3) 0.043(3) 0.021(3) 0.003(2) 0.001(2) -0.032(3) C211 0.038(3) 0.043(3) 0.021(3) 0.004(2) 0.001(2) -0.032(3) C212 0.039(3) 0.043(3) 0.022(3) 0.004(2) 0.001(2) -0.032(3) C213 0.039(3) 0.043(3) 0.022(3) 0.004(2) 0.002(2) -0.032(3) C214 0.039(3) 0.043(3) 0.022(3) 0.004(2) 0.002(2) -0.033(3) C215 0.038(3) 0.043(3) 0.022(3) 0.003(2) 0.001(2) -0.033(3) N21A 0.039(3) 0.047(3) 0.018(3) 0.001(2) 0.002(2) -0.032(3) C21A 0.039(3) 0.048(3) 0.018(3) 0.001(2) 0.002(2) -0.032(3) C21B 0.039(3) 0.048(3) 0.019(3) 0.001(2) 0.002(2) -0.032(3) C21C 0.039(3) 0.048(3) 0.019(3) 0.001(2) 0.002(2) -0.032(3) C21D 0.039(3) 0.048(3) 0.019(3) 0.001(2) 0.002(2) -0.032(3) C21E 0.039(3) 0.047(3) 0.018(3) 0.001(2) 0.002(2) -0.032(3) O1WS 0.175(18) 0.115(14) 0.101(12) -0.017(11) -0.050(13) -0.062(13) _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 Mn1 O1 1.872(3) . ? Mn1 O153 1.938(4) . ? Mn1 O51 1.945(4) . ? Mn1 O103 2.052(4) . ? Mn1 N181 2.054(4) . ? Mn1 Mn3 3.1924(11) . ? Mn2 O13 2.064(4) . ? Mn2 O152 2.088(4) . ? Mn2 O53 2.092(4) . ? Mn2 N191 2.244(5) . ? Mn2 O1 2.412(4) . ? Mn3 O1 1.880(4) . ? Mn3 O52 1.918(4) . ? Mn3 O102 1.929(4) . ? Mn3 O12 1.982(4) . ? Mn3 N201 2.070(4) . ? Mn4 O101 2.034(4) . ? Mn4 O11 2.038(4) . ? Mn4 O151 2.051(4) . ? Mn4 N21A 2.176(7) . ? Mn4 N211 2.243(6) . ? P11 O11 1.523(4) . ? P11 O12 1.525(4) . ? P11 O13 1.536(4) . ? P11 C11 1.872(5) . ? C11 C12 1.538(8) . ? C11 C24 1.554(8) . ? C11 C18 1.559(8) . ? C12 C13 1.386(8) . ? C12 C17 1.399(8) . ? C13 C14 1.402(8) . ? C14 C15 1.388(9) . ? C15 C16 1.341(9) . ? C16 C17 1.383(9) . ? C18 C23 1.386(8) . ? C18 C19 1.407(8) . ? C19 C20 1.386(8) . ? C20 C21 1.376(9) . ? C21 C22 1.400(9) . ? C22 C23 1.397(9) . ? C24 C25 1.380(8) . ? C24 C29 1.387(8) . ? C25 C26 1.388(9) . ? C26 C27 1.388(10) . ? C27 C28 1.370(10) . ? C28 C29 1.397(8) . ? P51 O53 1.512(4) . ? P51 O52 1.533(4) . ? P51 O51 1.539(4) . ? P51 C51 1.865(5) . ? C51 C52 1.540(8) . ? C51 C64 1.562(7) . ? C51 C58 1.562(7) . ? C52 C57 1.385(8) . ? C52 C53 1.401(8) . ? C53 C54 1.391(8) . ? C54 C55 1.391(8) . ? C55 C56 1.383(8) . ? C56 C57 1.388(8) . ? C58 C59 1.373(7) . ? C58 C63 1.426(8) . ? C59 C60 1.393(8) . ? C60 C61 1.378(9) . ? C61 C62 1.379(9) . ? C62 C63 1.380(8) . ? C64 C69 1.389(8) . ? C64 C65 1.395(8) . ? C65 C66 1.407(8) . ? C66 C67 1.367(10) . ? C67 C68 1.398(10) . ? C68 C69 1.406(8) . ? P101 O103 1.523(4) . ? P101 O101 1.530(4) . ? P101 O102 1.544(4) . ? P101 C101 1.865(6) . ? C101 C114 1.524(8) . ? C101 C102 1.552(8) . ? C101 C108 1.554(8) . ? C102 C107 1.384(8) . ? C102 C103 1.406(8) . ? C103 C104 1.403(8) . ? C104 C105 1.367(9) . ? C105 C106 1.398(10) . ? C106 C107 1.411(8) . ? C108 C109 1.386(8) . ? C108 C113 1.396(8) . ? C109 C110 1.391(8) . ? C110 C111 1.377(8) . ? C111 C112 1.374(9) . ? C112 C113 1.406(8) . ? C114 C115 1.389(9) . ? C114 C119 1.397(8) . ? C115 C116 1.400(9) . ? C116 C117 1.372(11) . ? C117 C118 1.415(11) . ? C118 C119 1.385(9) . ? P151 O152 1.519(4) . ? P151 O153 1.524(4) . ? P151 O151 1.528(4) . ? P151 C151 1.877(5) . ? C151 C158 1.538(8) . ? C151 C152 1.554(8) . ? C151 C164 1.558(8) . ? C152 C153 1.395(8) . ? C152 C157 1.396(8) . ? C153 C154 1.386(8) . ? C154 C155 1.382(9) . ? C155 C156 1.386(10) . ? C156 C157 1.367(9) . ? C158 C163 1.404(8) . ? C158 C159 1.412(8) . ? C159 C160 1.369(8) . ? C160 C161 1.376(9) . ? C161 C162 1.382(9) . ? C162 C163 1.381(9) . ? C164 C169 1.375(8) . ? C164 C165 1.406(8) . ? C165 C166 1.390(8) . ? C166 C167 1.386(10) . ? C167 C168 1.391(10) . ? C168 C169 1.401(9) . ? N181 C181 1.337(7) . ? N181 C185 1.352(7) . ? C181 C182 1.374(8) . ? C182 C183 1.383(9) . ? C183 C184 1.383(8) . ? C184 C185 1.374(8) . ? N191 C195 1.338(7) . ? N191 C191 1.347(7) . ? C191 C192 1.382(8) . ? C192 C193 1.379(9) . ? C193 C194 1.391(8) . ? C194 C195 1.379(8) . ? N201 C201 1.336(7) . ? N201 C205 1.338(7) . ? C201 C202 1.406(8) . ? C202 C203 1.351(9) . ? C203 C204 1.389(9) . ? C204 C205 1.392(8) . ? N211 C211 1.3900 . ? N211 C215 1.3900 . ? C211 C212 1.3900 . ? C211 C212 1.821(19) 2_665 ? C212 C213 1.3900 . ? C212 C212 1.39(2) 2_665 ? C212 C211 1.821(16) 2_665 ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? N21A C21A 1.3900 . ? N21A C21E 1.3900 . ? C21A C21B 1.3900 . ? C21B C21C 1.3900 . ? C21C C21D 1.3900 . ? C21D C21E 1.3900 . ? N41S C41S 1.05(2) . ? C41S C42S 1.49(2) . ? N11S C11S 1.083(14) . ? C11S C12S 1.424(17) . ? N22S C21S 1.073(13) . ? C21S C22S 1.486(15) . ? N31S C31S 1.168(11) . ? C31S C32S 1.472(12) . ? N51S C51S 1.3900 . ? N51S C55S 1.3900 . ? C51S C52S 1.3900 . ? C52S C53S 1.3900 . ? C53S C54S 1.3900 . ? C54S C55S 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O153 91.70(15) . . ? O1 Mn1 O51 92.85(15) . . ? O153 Mn1 O51 141.69(16) . . ? O1 Mn1 O103 92.19(15) . . ? O153 Mn1 O103 104.63(16) . . ? O51 Mn1 O103 113.17(16) . . ? O1 Mn1 N181 176.61(17) . . ? O153 Mn1 N181 85.75(16) . . ? O51 Mn1 N181 87.79(17) . . ? O103 Mn1 N181 90.62(16) . . ? O1 Mn1 Mn3 31.78(11) . . ? O153 Mn1 Mn3 120.30(11) . . ? O51 Mn1 Mn3 78.40(11) . . ? O103 Mn1 Mn3 72.57(10) . . ? N181 Mn1 Mn3 151.46(13) . . ? O13 Mn2 O152 122.27(15) . . ? O13 Mn2 O53 129.69(15) . . ? O152 Mn2 O53 107.64(15) . . ? O13 Mn2 N191 89.86(16) . . ? O152 Mn2 N191 92.14(16) . . ? O53 Mn2 N191 94.47(15) . . ? O13 Mn2 O1 91.21(13) . . ? O152 Mn2 O1 87.46(13) . . ? O53 Mn2 O1 84.68(13) . . ? N191 Mn2 O1 178.90(15) . . ? O1 Mn3 O52 92.14(16) . . ? O1 Mn3 O102 94.65(16) . . ? O52 Mn3 O102 143.06(16) . . ? O1 Mn3 O12 94.56(15) . . ? O52 Mn3 O12 105.24(16) . . ? O102 Mn3 O12 110.33(16) . . ? O1 Mn3 N201 175.95(17) . . ? O52 Mn3 N201 83.83(17) . . ? O102 Mn3 N201 88.36(17) . . ? O12 Mn3 N201 86.92(17) . . ? O1 Mn3 Mn1 31.63(10) . . ? O52 Mn3 Mn1 81.31(11) . . ? O102 Mn3 Mn1 85.74(11) . . ? O12 Mn3 Mn1 126.05(11) . . ? N201 Mn3 Mn1 146.40(14) . . ? O101 Mn4 O11 122.21(16) . . ? O101 Mn4 O151 123.57(16) . . ? O11 Mn4 O151 111.73(16) . . ? O101 Mn4 N21A 89.9(3) . . ? O11 Mn4 N21A 107.1(3) . . ? O151 Mn4 N21A 89.4(3) . . ? O101 Mn4 N211 101.0(3) . . ? O11 Mn4 N211 90.3(3) . . ? O151 Mn4 N211 93.6(3) . . ? N21A Mn4 N211 16.9(3) . . ? Mn1 O1 Mn3 116.60(18) . . ? Mn1 O1 Mn2 109.39(16) . . ? Mn3 O1 Mn2 114.08(16) . . ? O11 P11 O12 112.1(2) . . ? O11 P11 O13 111.3(2) . . ? O12 P11 O13 112.5(2) . . ? O11 P11 C11 109.3(2) . . ? O12 P11 C11 102.3(2) . . ? O13 P11 C11 108.7(2) . . ? P11 O11 Mn4 125.3(2) . . ? P11 O12 Mn3 127.9(2) . . ? P11 O13 Mn2 122.8(2) . . ? C12 C11 C24 108.3(4) . . ? C12 C11 C18 110.4(4) . . ? C24 C11 C18 112.0(4) . . ? C12 C11 P11 112.0(4) . . ? C24 C11 P11 110.9(4) . . ? C18 C11 P11 103.3(3) . . ? C13 C12 C17 115.2(5) . . ? C13 C12 C11 124.6(5) . . ? C17 C12 C11 120.2(5) . . ? C12 C13 C14 122.5(6) . . ? C15 C14 C13 119.1(6) . . ? C16 C15 C14 119.9(6) . . ? C15 C16 C17 120.6(6) . . ? C16 C17 C12 122.7(6) . . ? C23 C18 C19 118.4(5) . . ? C23 C18 C11 120.5(5) . . ? C19 C18 C11 121.0(5) . . ? C20 C19 C18 120.5(6) . . ? C21 C20 C19 120.7(6) . . ? C20 C21 C22 119.8(6) . . ? C23 C22 C21 119.5(6) . . ? C18 C23 C22 121.1(6) . . ? C25 C24 C29 117.7(5) . . ? C25 C24 C11 122.2(5) . . ? C29 C24 C11 119.7(5) . . ? C24 C25 C26 121.9(6) . . ? C25 C26 C27 119.8(6) . . ? C28 C27 C26 118.9(6) . . ? C27 C28 C29 121.0(7) . . ? C24 C29 C28 120.6(6) . . ? O53 P51 O52 113.2(2) . . ? O53 P51 O51 112.1(2) . . ? O52 P51 O51 110.3(2) . . ? O53 P51 C51 110.6(2) . . ? O52 P51 C51 102.8(2) . . ? O51 P51 C51 107.4(2) . . ? P51 O51 Mn1 121.1(2) . . ? P51 O52 Mn3 123.0(2) . . ? P51 O53 Mn2 121.8(2) . . ? C52 C51 C64 109.9(4) . . ? C52 C51 C58 109.1(4) . . ? C64 C51 C58 111.9(4) . . ? C52 C51 P51 110.8(3) . . ? C64 C51 P51 104.5(3) . . ? C58 C51 P51 110.6(3) . . ? C57 C52 C53 118.0(5) . . ? C57 C52 C51 120.5(5) . . ? C53 C52 C51 121.4(5) . . ? C54 C53 C52 120.5(5) . . ? C53 C54 C55 120.2(5) . . ? C56 C55 C54 119.9(6) . . ? C55 C56 C57 119.4(6) . . ? C52 C57 C56 122.1(6) . . ? C59 C58 C63 117.1(5) . . ? C59 C58 C51 122.3(5) . . ? C63 C58 C51 120.5(5) . . ? C58 C59 C60 121.5(6) . . ? C61 C60 C59 120.8(6) . . ? C60 C61 C62 118.9(6) . . ? C63 C62 C61 120.8(6) . . ? C62 C63 C58 120.8(6) . . ? C69 C64 C65 119.4(5) . . ? C69 C64 C51 118.6(5) . . ? C65 C64 C51 122.0(5) . . ? C64 C65 C66 120.3(6) . . ? C67 C66 C65 119.7(6) . . ? C66 C67 C68 121.1(6) . . ? C67 C68 C69 119.0(6) . . ? C64 C69 C68 120.4(6) . . ? O103 P101 O101 113.3(2) . . ? O103 P101 O102 110.7(2) . . ? O101 P101 O102 111.2(2) . . ? O103 P101 C101 108.4(2) . . ? O101 P101 C101 107.7(2) . . ? O102 P101 C101 105.2(2) . . ? C114 C101 C102 110.4(5) . . ? C114 C101 C108 110.5(4) . . ? C102 C101 C108 110.1(5) . . ? C114 C101 P101 109.9(4) . . ? C102 C101 P101 108.3(4) . . ? C108 C101 P101 107.5(4) . . ? C107 C102 C103 118.7(5) . . ? C107 C102 C101 121.5(5) . . ? C103 C102 C101 119.8(5) . . ? C104 C103 C102 119.8(6) . . ? C105 C104 C103 121.2(6) . . ? C104 C105 C106 119.9(6) . . ? C105 C106 C107 119.2(6) . . ? C102 C107 C106 121.2(6) . . ? C109 C108 C113 117.2(5) . . ? C109 C108 C101 120.5(5) . . ? C113 C108 C101 122.2(5) . . ? C108 C109 C110 121.8(5) . . ? C111 C110 C109 120.2(6) . . ? C112 C111 C110 119.6(6) . . ? C111 C112 C113 120.1(6) . . ? C108 C113 C112 121.0(6) . . ? C115 C114 C119 117.0(6) . . ? C115 C114 C101 120.8(6) . . ? C119 C114 C101 122.2(5) . . ? C114 C115 C116 121.3(7) . . ? C117 C116 C115 120.7(7) . . ? C116 C117 C118 119.4(7) . . ? C119 C118 C117 118.5(7) . . ? C118 C119 C114 123.0(6) . . ? P101 O101 Mn4 126.0(2) . . ? P101 O102 Mn3 119.8(2) . . ? P101 O103 Mn1 118.4(2) . . ? O152 P151 O153 111.3(2) . . ? O152 P151 O151 111.4(2) . . ? O153 P151 O151 110.8(2) . . ? O152 P151 C151 109.8(2) . . ? O153 P151 C151 105.7(2) . . ? O151 P151 C151 107.7(2) . . ? P151 O151 Mn4 117.7(2) . . ? P151 O152 Mn2 120.3(2) . . ? P151 O153 Mn1 124.7(2) . . ? C158 C151 C152 109.4(4) . . ? C158 C151 C164 111.9(4) . . ? C152 C151 C164 110.6(4) . . ? C158 C151 P151 110.4(3) . . ? C152 C151 P151 108.9(4) . . ? C164 C151 P151 105.5(4) . . ? C153 C152 C157 117.7(5) . . ? C153 C152 C151 119.1(5) . . ? C157 C152 C151 122.8(5) . . ? C154 C153 C152 121.4(6) . . ? C155 C154 C153 119.5(7) . . ? C154 C155 C156 119.6(6) . . ? C157 C156 C155 120.7(6) . . ? C156 C157 C152 121.0(6) . . ? C163 C158 C159 116.4(5) . . ? C163 C158 C151 121.4(5) . . ? C159 C158 C151 122.2(5) . . ? C160 C159 C158 121.7(6) . . ? C159 C160 C161 121.2(6) . . ? C160 C161 C162 118.2(6) . . ? C163 C162 C161 121.8(6) . . ? C162 C163 C158 120.7(6) . . ? C169 C164 C165 118.8(5) . . ? C169 C164 C151 121.0(5) . . ? C165 C164 C151 120.2(5) . . ? C166 C165 C164 120.4(6) . . ? C167 C166 C165 120.2(6) . . ? C166 C167 C168 119.8(6) . . ? C167 C168 C169 119.7(7) . . ? C164 C169 C168 121.1(6) . . ? C181 N181 C185 117.2(5) . . ? C181 N181 Mn1 125.9(4) . . ? C185 N181 Mn1 116.9(4) . . ? N181 C181 C182 122.9(5) . . ? C181 C182 C183 120.0(6) . . ? C184 C183 C182 117.3(5) . . ? C185 C184 C183 119.9(6) . . ? N181 C185 C184 122.6(6) . . ? C195 N191 C191 117.9(5) . . ? C195 N191 Mn2 120.7(4) . . ? C191 N191 Mn2 121.4(4) . . ? N191 C191 C192 122.7(6) . . ? C193 C192 C191 118.6(6) . . ? C192 C193 C194 119.4(6) . . ? C195 C194 C193 118.3(6) . . ? N191 C195 C194 123.1(5) . . ? C201 N201 C205 118.7(5) . . ? C201 N201 Mn3 124.8(4) . . ? C205 N201 Mn3 116.4(4) . . ? N201 C201 C202 122.1(6) . . ? C203 C202 C201 119.0(6) . . ? C202 C203 C204 119.3(6) . . ? C203 C204 C205 119.0(6) . . ? N201 C205 C204 121.8(6) . . ? C211 N211 C215 120.0 . . ? C211 N211 Mn4 122.0(5) . . ? C215 N211 Mn4 117.8(5) . . ? N211 C211 C212 120.0 . . ? N211 C211 C212 152.3(12) . 2_665 ? C212 C211 C212 48.9(9) . 2_665 ? C211 C212 C213 120.0 . . ? C211 C212 C212 82.0(11) . 2_665 ? C213 C212 C212 143.2(15) . 2_665 ? C211 C212 C211 131.1(11) . 2_665 ? C213 C212 C211 103.2(11) . 2_665 ? C212 C212 C211 49.1(5) 2_665 2_665 ? C214 C213 C212 120.0 . . ? C215 C214 C213 120.0 . . ? C214 C215 N211 120.0 . . ? C21A N21A C21E 120.0 . . ? C21A N21A Mn4 120.6(5) . . ? C21E N21A Mn4 119.4(5) . . ? C21B C21A N21A 120.0 . . ? C21A C21B C21C 120.0 . . ? C21B C21C C21D 120.0 . . ? C21C C21D C21E 120.0 . . ? C21D C21E N21A 120.0 . . ? N41S C41S C42S 178.5(19) . . ? N11S C11S C12S 177.0(14) . . ? N22S C21S C22S 178.6(12) . . ? N31S C31S C32S 176.9(10) . . ? C51S N51S C55S 120.0 . . ? C52S C51S N51S 120.0 . . ? C53S C52S C51S 120.0 . . ? C54S C53S C52S 120.0 . . ? C55S C54S C53S 120.0 . . ? C54S C55S N51S 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O153 Mn1 Mn3 O1 -28.6(2) . . . . ? O51 Mn1 Mn3 O1 115.3(2) . . . . ? O103 Mn1 Mn3 O1 -125.6(2) . . . . ? N181 Mn1 Mn3 O1 177.9(4) . . . . ? O1 Mn1 Mn3 O52 -108.7(2) . . . . ? O153 Mn1 Mn3 O52 -137.24(17) . . . . ? O51 Mn1 Mn3 O52 6.64(16) . . . . ? O103 Mn1 Mn3 O52 125.68(16) . . . . ? N181 Mn1 Mn3 O52 69.3(3) . . . . ? O1 Mn1 Mn3 O102 106.0(2) . . . . ? O153 Mn1 Mn3 O102 77.46(18) . . . . ? O51 Mn1 Mn3 O102 -138.66(16) . . . . ? O103 Mn1 Mn3 O102 -19.62(16) . . . . ? N181 Mn1 Mn3 O102 -76.0(3) . . . . ? O1 Mn1 Mn3 O12 -6.1(2) . . . . ? O153 Mn1 Mn3 O12 -34.7(2) . . . . ? O51 Mn1 Mn3 O12 109.21(18) . . . . ? O103 Mn1 Mn3 O12 -131.75(18) . . . . ? N181 Mn1 Mn3 O12 171.8(3) . . . . ? O1 Mn1 Mn3 N201 -173.4(3) . . . . ? O153 Mn1 Mn3 N201 158.0(3) . . . . ? O51 Mn1 Mn3 N201 -58.1(3) . . . . ? O103 Mn1 Mn3 N201 60.9(3) . . . . ? N181 Mn1 Mn3 N201 4.5(4) . . . . ? O153 Mn1 O1 Mn3 155.6(2) . . . . ? O51 Mn1 O1 Mn3 -62.4(2) . . . . ? O103 Mn1 O1 Mn3 50.9(2) . . . . ? N181 Mn1 O1 Mn3 -163(3) . . . . ? O153 Mn1 O1 Mn2 -73.09(17) . . . . ? O51 Mn1 O1 Mn2 68.86(17) . . . . ? O103 Mn1 O1 Mn2 -177.81(16) . . . . ? N181 Mn1 O1 Mn2 -32(3) . . . . ? Mn3 Mn1 O1 Mn2 131.3(3) . . . . ? O52 Mn3 O1 Mn1 69.6(2) . . . . ? O102 Mn3 O1 Mn1 -74.1(2) . . . . ? O12 Mn3 O1 Mn1 175.0(2) . . . . ? N201 Mn3 O1 Mn1 64(3) . . . . ? O52 Mn3 O1 Mn2 -59.52(18) . . . . ? O102 Mn3 O1 Mn2 156.82(17) . . . . ? O12 Mn3 O1 Mn2 45.96(18) . . . . ? N201 Mn3 O1 Mn2 -65(3) . . . . ? Mn1 Mn3 O1 Mn2 -129.1(3) . . . . ? O13 Mn2 O1 Mn1 164.64(18) . . . . ? O152 Mn2 O1 Mn1 42.38(18) . . . . ? O53 Mn2 O1 Mn1 -65.61(17) . . . . ? N191 Mn2 O1 Mn1 -26(8) . . . . ? O13 Mn2 O1 Mn3 -62.73(19) . . . . ? O152 Mn2 O1 Mn3 175.01(19) . . . . ? O53 Mn2 O1 Mn3 67.03(18) . . . . ? N191 Mn2 O1 Mn3 106(8) . . . . ? O12 P11 O11 Mn4 -72.2(3) . . . . ? O13 P11 O11 Mn4 54.8(3) . . . . ? C11 P11 O11 Mn4 175.0(3) . . . . ? O101 Mn4 O11 P11 96.6(3) . . . . ? O151 Mn4 O11 P11 -66.1(3) . . . . ? N21A Mn4 O11 P11 -162.4(4) . . . . ? N211 Mn4 O11 P11 -160.1(4) . . . . ? O11 P11 O12 Mn3 52.3(3) . . . . ? O13 P11 O12 Mn3 -74.1(3) . . . . ? C11 P11 O12 Mn3 169.3(3) . . . . ? O1 Mn3 O12 P11 20.4(3) . . . . ? O52 Mn3 O12 P11 113.9(3) . . . . ? O102 Mn3 O12 P11 -76.3(3) . . . . ? N201 Mn3 O12 P11 -163.4(3) . . . . ? Mn1 Mn3 O12 P11 23.6(4) . . . . ? O11 P11 O13 Mn2 -85.3(3) . . . . ? O12 P11 O13 Mn2 41.6(3) . . . . ? C11 P11 O13 Mn2 154.3(3) . . . . ? O152 Mn2 O13 P11 102.4(3) . . . . ? O53 Mn2 O13 P11 -69.4(3) . . . . ? N191 Mn2 O13 P11 -165.1(3) . . . . ? O1 Mn2 O13 P11 14.7(3) . . . . ? O11 P11 C11 C12 51.5(4) . . . . ? O12 P11 C11 C12 -67.6(4) . . . . ? O13 P11 C11 C12 173.2(4) . . . . ? O11 P11 C11 C24 -69.6(4) . . . . ? O12 P11 C11 C24 171.4(4) . . . . ? O13 P11 C11 C24 52.1(4) . . . . ? O11 P11 C11 C18 170.3(3) . . . . ? O12 P11 C11 C18 51.2(4) . . . . ? O13 P11 C11 C18 -68.0(4) . . . . ? C24 C11 C12 C13 131.9(6) . . . . ? C18 C11 C12 C13 -105.1(6) . . . . ? P11 C11 C12 C13 9.4(7) . . . . ? C24 C11 C12 C17 -49.7(7) . . . . ? C18 C11 C12 C17 73.3(7) . . . . ? P11 C11 C12 C17 -172.2(5) . . . . ? C17 C12 C13 C14 0.6(9) . . . . ? C11 C12 C13 C14 179.1(6) . . . . ? C12 C13 C14 C15 -1.6(10) . . . . ? C13 C14 C15 C16 1.1(10) . . . . ? C14 C15 C16 C17 0.2(11) . . . . ? C15 C16 C17 C12 -1.3(11) . . . . ? C13 C12 C17 C16 0.8(10) . . . . ? C11 C12 C17 C16 -177.8(6) . . . . ? C12 C11 C18 C23 -171.9(5) . . . . ? C24 C11 C18 C23 -51.2(7) . . . . ? P11 C11 C18 C23 68.2(6) . . . . ? C12 C11 C18 C19 12.8(7) . . . . ? C24 C11 C18 C19 133.6(5) . . . . ? P11 C11 C18 C19 -107.0(5) . . . . ? C23 C18 C19 C20 1.7(8) . . . . ? C11 C18 C19 C20 177.0(5) . . . . ? C18 C19 C20 C21 -1.4(9) . . . . ? C19 C20 C21 C22 0.6(9) . . . . ? C20 C21 C22 C23 0.0(9) . . . . ? C19 C18 C23 C22 -1.1(8) . . . . ? C11 C18 C23 C22 -176.5(5) . . . . ? C21 C22 C23 C18 0.3(9) . . . . ? C12 C11 C24 C25 98.5(6) . . . . ? C18 C11 C24 C25 -23.5(7) . . . . ? P11 C11 C24 C25 -138.3(5) . . . . ? C12 C11 C24 C29 -74.5(6) . . . . ? C18 C11 C24 C29 163.5(5) . . . . ? P11 C11 C24 C29 48.8(6) . . . . ? C29 C24 C25 C26 -1.3(9) . . . . ? C11 C24 C25 C26 -174.4(6) . . . . ? C24 C25 C26 C27 -1.0(10) . . . . ? C25 C26 C27 C28 2.2(10) . . . . ? C26 C27 C28 C29 -1.0(10) . . . . ? C25 C24 C29 C28 2.5(9) . . . . ? C11 C24 C29 C28 175.8(5) . . . . ? C27 C28 C29 C24 -1.4(9) . . . . ? O53 P51 O51 Mn1 -65.5(3) . . . . ? O52 P51 O51 Mn1 61.6(3) . . . . ? C51 P51 O51 Mn1 172.9(2) . . . . ? O1 Mn1 O51 P51 -7.4(3) . . . . ? O153 Mn1 O51 P51 89.0(3) . . . . ? O103 Mn1 O51 P51 -101.0(3) . . . . ? N181 Mn1 O51 P51 169.3(3) . . . . ? Mn3 Mn1 O51 P51 -35.8(2) . . . . ? O53 P51 O52 Mn3 74.7(3) . . . . ? O51 P51 O52 Mn3 -51.7(3) . . . . ? C51 P51 O52 Mn3 -166.0(3) . . . . ? O1 Mn3 O52 P51 -7.8(3) . . . . ? O102 Mn3 O52 P51 92.8(3) . . . . ? O12 Mn3 O52 P51 -103.2(3) . . . . ? N201 Mn3 O52 P51 171.7(3) . . . . ? Mn1 Mn3 O52 P51 22.0(2) . . . . ? O52 P51 O53 Mn2 -58.2(3) . . . . ? O51 P51 O53 Mn2 67.3(3) . . . . ? C51 P51 O53 Mn2 -172.9(2) . . . . ? O13 Mn2 O53 P51 82.8(3) . . . . ? O152 Mn2 O53 P51 -90.0(3) . . . . ? N191 Mn2 O53 P51 176.3(2) . . . . ? O1 Mn2 O53 P51 -4.4(2) . . . . ? O53 P51 C51 C52 -42.9(4) . . . . ? O52 P51 C51 C52 -164.0(3) . . . . ? O51 P51 C51 C52 79.7(4) . . . . ? O53 P51 C51 C64 75.5(4) . . . . ? O52 P51 C51 C64 -45.6(4) . . . . ? O51 P51 C51 C64 -162.0(3) . . . . ? O53 P51 C51 C58 -164.0(3) . . . . ? O52 P51 C51 C58 75.0(4) . . . . ? O51 P51 C51 C58 -41.4(4) . . . . ? C64 C51 C52 C57 33.7(7) . . . . ? C58 C51 C52 C57 -89.3(6) . . . . ? P51 C51 C52 C57 148.7(4) . . . . ? C64 C51 C52 C53 -150.6(5) . . . . ? C58 C51 C52 C53 86.4(6) . . . . ? P51 C51 C52 C53 -35.6(6) . . . . ? C57 C52 C53 C54 1.3(8) . . . . ? C51 C52 C53 C54 -174.5(5) . . . . ? C52 C53 C54 C55 -0.1(8) . . . . ? C53 C54 C55 C56 -0.4(9) . . . . ? C54 C55 C56 C57 -0.3(9) . . . . ? C53 C52 C57 C56 -2.1(8) . . . . ? C51 C52 C57 C56 173.8(5) . . . . ? C55 C56 C57 C52 1.6(9) . . . . ? C52 C51 C58 C59 14.6(7) . . . . ? C64 C51 C58 C59 -107.2(6) . . . . ? P51 C51 C58 C59 136.7(4) . . . . ? C52 C51 C58 C63 -168.8(5) . . . . ? C64 C51 C58 C63 69.4(6) . . . . ? P51 C51 C58 C63 -46.6(6) . . . . ? C63 C58 C59 C60 -2.5(8) . . . . ? C51 C58 C59 C60 174.3(5) . . . . ? C58 C59 C60 C61 1.8(8) . . . . ? C59 C60 C61 C62 -1.1(8) . . . . ? C60 C61 C62 C63 1.2(9) . . . . ? C61 C62 C63 C58 -2.0(9) . . . . ? C59 C58 C63 C62 2.6(8) . . . . ? C51 C58 C63 C62 -174.3(5) . . . . ? C52 C51 C64 C69 58.4(6) . . . . ? C58 C51 C64 C69 179.8(5) . . . . ? P51 C51 C64 C69 -60.5(5) . . . . ? C52 C51 C64 C65 -123.8(5) . . . . ? C58 C51 C64 C65 -2.5(7) . . . . ? P51 C51 C64 C65 117.2(5) . . . . ? C69 C64 C65 C66 2.7(8) . . . . ? C51 C64 C65 C66 -175.0(5) . . . . ? C64 C65 C66 C67 -0.7(9) . . . . ? C65 C66 C67 C68 -1.3(10) . . . . ? C66 C67 C68 C69 1.3(9) . . . . ? C65 C64 C69 C68 -2.7(8) . . . . ? C51 C64 C69 C68 175.1(5) . . . . ? C67 C68 C69 C64 0.7(9) . . . . ? O103 P101 C101 C114 -161.4(4) . . . . ? O101 P101 C101 C114 -38.5(4) . . . . ? O102 P101 C101 C114 80.2(4) . . . . ? O103 P101 C101 C102 -40.7(4) . . . . ? O101 P101 C101 C102 82.3(4) . . . . ? O102 P101 C101 C102 -159.1(4) . . . . ? O103 P101 C101 C108 78.3(4) . . . . ? O101 P101 C101 C108 -158.8(3) . . . . ? O102 P101 C101 C108 -40.1(4) . . . . ? C114 C101 C102 C107 -100.4(6) . . . . ? C108 C101 C102 C107 21.9(7) . . . . ? P101 C101 C102 C107 139.3(5) . . . . ? C114 C101 C102 C103 77.0(6) . . . . ? C108 C101 C102 C103 -160.7(5) . . . . ? P101 C101 C102 C103 -43.3(6) . . . . ? C107 C102 C103 C104 -1.8(9) . . . . ? C101 C102 C103 C104 -179.3(5) . . . . ? C102 C103 C104 C105 1.5(9) . . . . ? C103 C104 C105 C106 -0.8(10) . . . . ? C104 C105 C106 C107 0.5(10) . . . . ? C103 C102 C107 C106 1.5(9) . . . . ? C101 C102 C107 C106 179.0(6) . . . . ? C105 C106 C107 C102 -0.9(10) . . . . ? C114 C101 C108 C109 -178.9(5) . . . . ? C102 C101 C108 C109 58.8(6) . . . . ? P101 C101 C108 C109 -59.1(6) . . . . ? C114 C101 C108 C113 -0.3(7) . . . . ? C102 C101 C108 C113 -122.6(6) . . . . ? P101 C101 C108 C113 119.6(5) . . . . ? C113 C108 C109 C110 0.7(8) . . . . ? C101 C108 C109 C110 179.4(5) . . . . ? C108 C109 C110 C111 -0.5(9) . . . . ? C109 C110 C111 C112 0.1(9) . . . . ? C110 C111 C112 C113 0.0(9) . . . . ? C109 C108 C113 C112 -0.6(8) . . . . ? C101 C108 C113 C112 -179.3(5) . . . . ? C111 C112 C113 C108 0.2(9) . . . . ? C102 C101 C114 C115 21.3(8) . . . . ? C108 C101 C114 C115 -100.8(6) . . . . ? P101 C101 C114 C115 140.8(5) . . . . ? C102 C101 C114 C119 -160.3(5) . . . . ? C108 C101 C114 C119 77.6(7) . . . . ? P101 C101 C114 C119 -40.8(7) . . . . ? C119 C114 C115 C116 -1.2(9) . . . . ? C101 C114 C115 C116 177.2(6) . . . . ? C114 C115 C116 C117 2.7(10) . . . . ? C115 C116 C117 C118 -3.5(11) . . . . ? C116 C117 C118 C119 3.1(10) . . . . ? C117 C118 C119 C114 -1.8(9) . . . . ? C115 C114 C119 C118 0.9(9) . . . . ? C101 C114 C119 C118 -177.6(6) . . . . ? O103 P101 O101 Mn4 -84.5(3) . . . . ? O102 P101 O101 Mn4 40.9(3) . . . . ? C101 P101 O101 Mn4 155.7(3) . . . . ? O11 Mn4 O101 P101 -56.4(3) . . . . ? O151 Mn4 O101 P101 104.2(3) . . . . ? N21A Mn4 O101 P101 -166.6(4) . . . . ? N211 Mn4 O101 P101 -153.8(3) . . . . ? O103 P101 O102 Mn3 41.1(3) . . . . ? O101 P101 O102 Mn3 -85.7(3) . . . . ? C101 P101 O102 Mn3 157.9(3) . . . . ? O1 Mn3 O102 P101 23.7(3) . . . . ? O52 Mn3 O102 P101 -76.1(4) . . . . ? O12 Mn3 O102 P101 120.3(2) . . . . ? N201 Mn3 O102 P101 -153.6(3) . . . . ? Mn1 Mn3 O102 P101 -6.7(2) . . . . ? O101 P101 O103 Mn1 53.6(3) . . . . ? O102 P101 O103 Mn1 -72.0(3) . . . . ? C101 P101 O103 Mn1 173.1(2) . . . . ? O1 Mn1 O103 P101 24.0(3) . . . . ? O153 Mn1 O103 P101 -68.4(3) . . . . ? O51 Mn1 O103 P101 118.0(2) . . . . ? N181 Mn1 O103 P101 -154.1(3) . . . . ? Mn3 Mn1 O103 P101 49.3(2) . . . . ? O152 P151 O151 Mn4 -98.3(3) . . . . ? O153 P151 O151 Mn4 26.2(3) . . . . ? C151 P151 O151 Mn4 141.3(2) . . . . ? O101 Mn4 O151 P151 -44.2(3) . . . . ? O11 Mn4 O151 P151 118.2(2) . . . . ? N21A Mn4 O151 P151 -133.7(4) . . . . ? N211 Mn4 O151 P151 -150.0(4) . . . . ? O153 P151 O152 Mn2 -76.2(3) . . . . ? O151 P151 O152 Mn2 48.0(3) . . . . ? C151 P151 O152 Mn2 167.1(2) . . . . ? O13 Mn2 O152 P151 -54.4(3) . . . . ? O53 Mn2 O152 P151 119.1(2) . . . . ? N191 Mn2 O152 P151 -145.6(3) . . . . ? O1 Mn2 O152 P151 35.5(2) . . . . ? O152 P151 O153 Mn1 28.1(3) . . . . ? O151 P151 O153 Mn1 -96.5(3) . . . . ? C151 P151 O153 Mn1 147.2(3) . . . . ? O1 Mn1 O153 P151 44.7(3) . . . . ? O51 Mn1 O153 P151 -52.1(4) . . . . ? O103 Mn1 O153 P151 137.4(3) . . . . ? N181 Mn1 O153 P151 -133.1(3) . . . . ? Mn3 Mn1 O153 P151 59.3(3) . . . . ? O152 P151 C151 C158 -42.9(4) . . . . ? O153 P151 C151 C158 -163.0(4) . . . . ? O151 P151 C151 C158 78.5(4) . . . . ? O152 P151 C151 C152 77.2(4) . . . . ? O153 P151 C151 C152 -43.0(4) . . . . ? O151 P151 C151 C152 -161.4(4) . . . . ? O152 P151 C151 C164 -164.0(3) . . . . ? O153 P151 C151 C164 75.8(4) . . . . ? O151 P151 C151 C164 -42.6(4) . . . . ? C158 C151 C152 C153 70.2(6) . . . . ? C164 C151 C152 C153 -166.0(5) . . . . ? P151 C151 C152 C153 -50.5(6) . . . . ? C158 C151 C152 C157 -102.5(6) . . . . ? C164 C151 C152 C157 21.3(7) . . . . ? P151 C151 C152 C157 136.8(5) . . . . ? C157 C152 C153 C154 -1.1(9) . . . . ? C151 C152 C153 C154 -174.2(5) . . . . ? C152 C153 C154 C155 2.3(10) . . . . ? C153 C154 C155 C156 -2.6(10) . . . . ? C154 C155 C156 C157 1.7(9) . . . . ? C155 C156 C157 C152 -0.5(9) . . . . ? C153 C152 C157 C156 0.2(8) . . . . ? C151 C152 C157 C156 173.0(5) . . . . ? C152 C151 C158 C163 -158.4(5) . . . . ? C164 C151 C158 C163 78.7(6) . . . . ? P151 C151 C158 C163 -38.6(6) . . . . ? C152 C151 C158 C159 22.3(7) . . . . ? C164 C151 C158 C159 -100.6(6) . . . . ? P151 C151 C158 C159 142.2(5) . . . . ? C163 C158 C159 C160 -0.7(9) . . . . ? C151 C158 C159 C160 178.6(5) . . . . ? C158 C159 C160 C161 1.7(10) . . . . ? C159 C160 C161 C162 -1.3(10) . . . . ? C160 C161 C162 C163 -0.1(10) . . . . ? C161 C162 C163 C158 1.2(10) . . . . ? C159 C158 C163 C162 -0.8(9) . . . . ? C151 C158 C163 C162 179.9(6) . . . . ? C158 C151 C164 C169 -178.0(5) . . . . ? C152 C151 C164 C169 59.8(7) . . . . ? P151 C151 C164 C169 -57.9(6) . . . . ? C158 C151 C164 C165 1.0(7) . . . . ? C152 C151 C164 C165 -121.3(6) . . . . ? P151 C151 C164 C165 121.1(5) . . . . ? C169 C164 C165 C166 -0.4(9) . . . . ? C151 C164 C165 C166 -179.3(5) . . . . ? C164 C165 C166 C167 2.0(10) . . . . ? C165 C166 C167 C168 -2.3(11) . . . . ? C166 C167 C168 C169 1.0(11) . . . . ? C165 C164 C169 C168 -1.0(9) . . . . ? C151 C164 C169 C168 178.0(6) . . . . ? C167 C168 C169 C164 0.7(10) . . . . ? O1 Mn1 N181 C181 89(3) . . . . ? O153 Mn1 N181 C181 129.9(5) . . . . ? O51 Mn1 N181 C181 -12.3(5) . . . . ? O103 Mn1 N181 C181 -125.5(5) . . . . ? Mn3 Mn1 N181 C181 -72.9(5) . . . . ? O1 Mn1 N181 C185 -90(3) . . . . ? O153 Mn1 N181 C185 -49.0(4) . . . . ? O51 Mn1 N181 C185 168.8(4) . . . . ? O103 Mn1 N181 C185 55.6(4) . . . . ? Mn3 Mn1 N181 C185 108.2(4) . . . . ? C185 N181 C181 C182 0.5(8) . . . . ? Mn1 N181 C181 C182 -178.4(4) . . . . ? N181 C181 C182 C183 0.5(9) . . . . ? C181 C182 C183 C184 -0.9(9) . . . . ? C182 C183 C184 C185 0.4(9) . . . . ? C181 N181 C185 C184 -1.1(8) . . . . ? Mn1 N181 C185 C184 177.9(5) . . . . ? C183 C184 C185 N181 0.6(9) . . . . ? O13 Mn2 N191 C195 -101.9(4) . . . . ? O152 Mn2 N191 C195 20.4(4) . . . . ? O53 Mn2 N191 C195 128.3(4) . . . . ? O1 Mn2 N191 C195 89(8) . . . . ? O13 Mn2 N191 C191 74.8(4) . . . . ? O152 Mn2 N191 C191 -162.9(4) . . . . ? O53 Mn2 N191 C191 -55.0(4) . . . . ? O1 Mn2 N191 C191 -94(8) . . . . ? C195 N191 C191 C192 -2.0(9) . . . . ? Mn2 N191 C191 C192 -178.7(5) . . . . ? N191 C191 C192 C193 1.2(10) . . . . ? C191 C192 C193 C194 0.0(9) . . . . ? C192 C193 C194 C195 -0.4(9) . . . . ? C191 N191 C195 C194 1.5(8) . . . . ? Mn2 N191 C195 C194 178.3(4) . . . . ? C193 C194 C195 N191 -0.4(9) . . . . ? O1 Mn3 N201 C201 -116(2) . . . . ? O52 Mn3 N201 C201 -121.7(5) . . . . ? O102 Mn3 N201 C201 22.1(5) . . . . ? O12 Mn3 N201 C201 132.6(5) . . . . ? Mn1 Mn3 N201 C201 -57.6(6) . . . . ? O1 Mn3 N201 C205 60(3) . . . . ? O52 Mn3 N201 C205 54.5(4) . . . . ? O102 Mn3 N201 C205 -161.6(4) . . . . ? O12 Mn3 N201 C205 -51.2(4) . . . . ? Mn1 Mn3 N201 C205 118.6(4) . . . . ? C205 N201 C201 C202 0.2(9) . . . . ? Mn3 N201 C201 C202 176.3(5) . . . . ? N201 C201 C202 C203 -0.8(10) . . . . ? C201 C202 C203 C204 2.3(10) . . . . ? C202 C203 C204 C205 -3.3(10) . . . . ? C201 N201 C205 C204 -1.2(9) . . . . ? Mn3 N201 C205 C204 -177.6(5) . . . . ? C203 C204 C205 N201 2.7(10) . . . . ? O101 Mn4 N211 C211 90.6(6) . . . . ? O11 Mn4 N211 C211 -32.3(6) . . . . ? O151 Mn4 N211 C211 -144.1(6) . . . . ? N21A Mn4 N211 C211 140.1(19) . . . . ? O101 Mn4 N211 C215 -94.1(6) . . . . ? O11 Mn4 N211 C215 142.9(6) . . . . ? O151 Mn4 N211 C215 31.1(6) . . . . ? N21A Mn4 N211 C215 -44.7(15) . . . . ? C215 N211 C211 C212 0.0 . . . . ? Mn4 N211 C211 C212 175.2(8) . . . . ? C215 N211 C211 C212 -58(2) . . . 2_665 ? Mn4 N211 C211 C212 117.4(19) . . . 2_665 ? N211 C211 C212 C213 0.0 . . . . ? C212 C211 C212 C213 148.5(17) 2_665 . . . ? N211 C211 C212 C212 -148.5(17) . . . 2_665 ? N211 C211 C212 C211 -148(2) . . . 2_665 ? C212 C211 C212 C211 0.0(8) 2_665 . . 2_665 ? C211 C212 C213 C214 0.0 . . . . ? C212 C212 C213 C214 120(2) 2_665 . . . ? C211 C212 C213 C214 156.1(16) 2_665 . . . ? C212 C213 C214 C215 0.0 . . . . ? C213 C214 C215 N211 0.0 . . . . ? C211 N211 C215 C214 0.0 . . . . ? Mn4 N211 C215 C214 -175.4(8) . . . . ? O101 Mn4 N21A C21A 17.7(6) . . . . ? O11 Mn4 N21A C21A -106.2(5) . . . . ? O151 Mn4 N21A C21A 141.2(6) . . . . ? N211 Mn4 N21A C21A -114.1(17) . . . . ? O101 Mn4 N21A C21E -161.6(6) . . . . ? O11 Mn4 N21A C21E 74.6(6) . . . . ? O151 Mn4 N21A C21E -38.0(5) . . . . ? N211 Mn4 N21A C21E 66.6(15) . . . . ? C21E N21A C21A C21B 0.0 . . . . ? Mn4 N21A C21A C21B -179.2(7) . . . . ? N21A C21A C21B C21C 0.0 . . . . ? C21A C21B C21C C21D 0.0 . . . . ? C21B C21C C21D C21E 0.0 . . . . ? C21C C21D C21E N21A 0.0 . . . . ? C21A N21A C21E C21D 0.0 . . . . ? Mn4 N21A C21E C21D 179.2(7) . . . . ? C55S N51S C51S C52S 0.0 . . . . ? N51S C51S C52S C53S 0.0 . . . . ? C51S C52S C53S C54S 0.0 . . . . ? C52S C53S C54S C55S 0.0 . . . . ? C53S C54S C55S N51S 0.0 . . . . ? C51S N51S C55S C54S 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 32.03 _diffrn_measured_fraction_theta_full 0.897 _refine_diff_density_max 1.622 _refine_diff_density_min -0.962 _refine_diff_density_rms 0.164 # Attachment 'repw223p-1.cif' data_repw223p-1 _database_code_depnum_ccdc_archive 'CCDC 622126' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C99 H90.50 Cl2 Cu4 N5 O15.25 P4' _chemical_formula_weight 2043.20 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.620(4) _cell_length_b 17.079(5) _cell_length_c 23.954(6) _cell_angle_alpha 71.616(5) _cell_angle_beta 73.921(6) _cell_angle_gamma 68.045(5) _cell_volume 4823(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 11632 _cell_measurement_theta_min 2.221 _cell_measurement_theta_max 23.228 _exptl_crystal_description Block _exptl_crystal_colour 'Light Blue' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2103 _exptl_absorpt_coefficient_mu 1.058 _exptl_absorpt_correction_type 'Numerical Analytical' _exptl_absorpt_correction_T_min 0.8163 _exptl_absorpt_correction_T_max 0.9016 _exptl_absorpt_process_details SADABS _exptl_special_details ; Hydrogen atoms are not added in the co-orinated water molecule and in the solvent molecules ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19030 _diffrn_reflns_av_R_equivalents 0.0612 _diffrn_reflns_av_sigmaI/netI 0.1208 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 21.95 _reflns_number_total 11632 _reflns_number_gt 7201 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment Constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11632 _refine_ls_number_parameters 701 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.2315 _refine_ls_wR_factor_gt 0.2107 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 Cu1 Cu 0.59284(8) 0.73960(7) 0.18478(5) 0.0236(3) Uani 1 1 d . . . Cu2 Cu 0.81971(9) 0.60162(8) 0.18915(5) 0.0278(3) Uani 1 1 d . . . Cu3 Cu 0.64540(9) 0.54951(8) 0.30655(5) 0.0320(4) Uani 1 1 d . . . Cu4 Cu 0.66177(9) 0.85892(8) 0.27752(5) 0.0276(3) Uani 1 1 d . . . O1 O 0.6837(4) 0.6487(4) 0.2425(2) 0.0268(15) Uani 1 1 d . . . O2W O 0.4619(5) 0.6250(4) 0.3138(3) 0.0411(18) Uani 1 1 d . . . P11 P 0.6283(2) 0.55820(17) 0.18251(11) 0.0285(6) Uani 1 1 d . . . O11 O 0.7401(5) 0.5669(4) 0.1506(3) 0.0292(16) Uani 1 1 d . . . O12 O 0.5405(5) 0.6468(4) 0.1822(3) 0.0274(15) Uani 1 1 d . . . O13 O 0.6311(5) 0.5003(4) 0.2455(3) 0.0330(17) Uani 1 1 d . . . C11 C 0.5953(8) 0.5031(6) 0.1363(4) 0.032(2) Uiso 1 1 d . . . C12 C 0.5623(7) 0.5689(6) 0.0782(4) 0.028(2) Uiso 1 1 d . . . C13 C 0.6084(7) 0.6349(6) 0.0474(4) 0.029(2) Uiso 1 1 d . . . H13 H 0.6592 0.6416 0.0631 0.035 Uiso 1 1 calc R . . C14 C 0.5804(8) 0.6900(6) -0.0056(4) 0.034(3) Uiso 1 1 d . . . H14 H 0.6131 0.7327 -0.0255 0.040 Uiso 1 1 calc R . . C15 C 0.5026(7) 0.6822(6) -0.0296(4) 0.031(2) Uiso 1 1 d . . . H15 H 0.4827 0.7201 -0.0651 0.038 Uiso 1 1 calc R . . C16 C 0.4562(8) 0.6182(6) -0.0004(4) 0.032(2) Uiso 1 1 d . . . H16 H 0.4051 0.6126 -0.0166 0.038 Uiso 1 1 calc R . . C17 C 0.4840(8) 0.5612(7) 0.0531(4) 0.033(2) Uiso 1 1 d . . . H17 H 0.4514 0.5183 0.0724 0.040 Uiso 1 1 calc R . . C18 C 0.5039(8) 0.4666(6) 0.1728(4) 0.032(2) Uiso 1 1 d . . . C19 C 0.4103(8) 0.5210(7) 0.1989(4) 0.035(3) Uiso 1 1 d . . . H19 H 0.4063 0.5775 0.1966 0.042 Uiso 1 1 calc R . . C20 C 0.3216(8) 0.4920(7) 0.2289(4) 0.041(3) Uiso 1 1 d . . . H20 H 0.2595 0.5283 0.2471 0.050 Uiso 1 1 calc R . . C21 C 0.3277(8) 0.4099(7) 0.2309(4) 0.041(3) Uiso 1 1 d . . . H21 H 0.2691 0.3903 0.2510 0.049 Uiso 1 1 calc R . . C22 C 0.4177(9) 0.3554(8) 0.2040(5) 0.048(3) Uiso 1 1 d . . . H22 H 0.4199 0.2998 0.2053 0.057 Uiso 1 1 calc R . . C23 C 0.5056(8) 0.3841(7) 0.1750(4) 0.039(3) Uiso 1 1 d . . . H23 H 0.5669 0.3473 0.1566 0.047 Uiso 1 1 calc R . . C24 C 0.7009(8) 0.4300(6) 0.1208(4) 0.032(2) Uiso 1 1 d . . . C25 C 0.7459(8) 0.3615(7) 0.1669(5) 0.042(3) Uiso 1 1 d . . . H25 H 0.7112 0.3609 0.2063 0.050 Uiso 1 1 calc R . . C26 C 0.8409(8) 0.2946(7) 0.1554(5) 0.042(3) Uiso 1 1 d . . . H26 H 0.8691 0.2498 0.1864 0.050 Uiso 1 1 calc R . . C27 C 0.8922(9) 0.2967(7) 0.0961(4) 0.044(3) Uiso 1 1 d . . . H27 H 0.9554 0.2527 0.0874 0.053 Uiso 1 1 calc R . . C28 C 0.8506(8) 0.3626(7) 0.0505(5) 0.043(3) Uiso 1 1 d . . . H28 H 0.8860 0.3637 0.0112 0.051 Uiso 1 1 calc R . . C29 C 0.7544(8) 0.4287(7) 0.0630(4) 0.035(3) Uiso 1 1 d . . . H29 H 0.7262 0.4725 0.0316 0.042 Uiso 1 1 calc R . . P51 P 0.80574(19) 0.78957(17) 0.17599(10) 0.0234(6) Uani 1 1 d . . . O51 O 0.8702(4) 0.6928(4) 0.1887(2) 0.0256(15) Uani 1 1 d . . . O52 O 0.7996(4) 0.8322(4) 0.2249(2) 0.0241(15) Uani 1 1 d . . . O53 O 0.6933(4) 0.8084(4) 0.1641(2) 0.0238(15) Uani 1 1 d . . . C51 C 0.8835(7) 0.8436(6) 0.1056(4) 0.022(2) Uiso 1 1 d . . . C52 C 0.8507(7) 0.9409(6) 0.1053(4) 0.021(2) Uiso 1 1 d . . . C53 C 0.9262(7) 0.9835(6) 0.0946(4) 0.027(2) Uiso 1 1 d . . . H53 H 0.9989 0.9520 0.0880 0.032 Uiso 1 1 calc R . . C54 C 0.8975(7) 1.0696(6) 0.0933(4) 0.030(2) Uiso 1 1 d . . . H54 H 0.9498 1.0958 0.0868 0.036 Uiso 1 1 calc R . . C55 C 0.7897(7) 1.1171(7) 0.1018(4) 0.031(2) Uiso 1 1 d . . . H55 H 0.7690 1.1759 0.1008 0.037 Uiso 1 1 calc R . . C56 C 0.7122(8) 1.0777(6) 0.1117(4) 0.030(2) Uiso 1 1 d . . . H56 H 0.6396 1.1099 0.1170 0.036 Uiso 1 1 calc R . . C57 C 0.7434(7) 0.9899(6) 0.1136(4) 0.026(2) Uiso 1 1 d . . . H57 H 0.6911 0.9636 0.1206 0.031 Uiso 1 1 calc R . . C58 C 0.8548(7) 0.8331(6) 0.0509(4) 0.022(2) Uiso 1 1 d . . . C59 C 0.8290(7) 0.9032(6) 0.0021(4) 0.026(2) Uiso 1 1 d . . . H59 H 0.8266 0.9580 0.0027 0.031 Uiso 1 1 calc R . . C60 C 0.8068(7) 0.8913(6) -0.0476(4) 0.029(2) Uiso 1 1 d . . . H60 H 0.7911 0.9379 -0.0802 0.035 Uiso 1 1 calc R . . C61 C 0.8081(7) 0.8108(6) -0.0485(4) 0.030(2) Uiso 1 1 d . . . H61 H 0.7913 0.8037 -0.0813 0.036 Uiso 1 1 calc R . . C62 C 0.8338(7) 0.7409(7) -0.0013(4) 0.031(2) Uiso 1 1 d . . . H62 H 0.8347 0.6866 -0.0022 0.037 Uiso 1 1 calc R . . C63 C 0.8589(7) 0.7516(6) 0.0484(4) 0.026(2) Uiso 1 1 d . . . H63 H 0.8784 0.7038 0.0798 0.031 Uiso 1 1 calc R . . C64 C 1.0063(7) 0.7968(6) 0.1063(4) 0.021(2) Uiso 1 1 d . . . C65 C 1.0780(7) 0.7838(6) 0.0539(4) 0.028(2) Uiso 1 1 d . . . H65 H 1.0526 0.8020 0.0182 0.033 Uiso 1 1 calc R . . C66 C 1.1887(8) 0.7437(6) 0.0540(4) 0.034(2) Uiso 1 1 d . . . H66 H 1.2361 0.7366 0.0183 0.041 Uiso 1 1 calc R . . C67 C 1.2274(8) 0.7146(6) 0.1072(4) 0.032(2) Uiso 1 1 d . . . H67 H 1.3003 0.6858 0.1076 0.039 Uiso 1 1 calc R . . C68 C 1.1572(7) 0.7288(6) 0.1589(4) 0.030(2) Uiso 1 1 d . . . H68 H 1.1827 0.7115 0.1945 0.036 Uiso 1 1 calc R . . C69 C 1.0481(7) 0.7690(6) 0.1585(4) 0.028(2) Uiso 1 1 d . . . H69 H 1.0014 0.7775 0.1942 0.034 Uiso 1 1 calc R . . P101 P 0.4307(2) 0.85007(19) 0.29528(11) 0.0314(7) Uani 1 1 d . A . O101 O 0.4597(5) 0.8145(4) 0.2411(3) 0.0320(17) Uani 1 1 d . . . O102 O 0.5106(5) 0.8883(4) 0.3017(2) 0.0286(16) Uani 1 1 d . . . O103 O 0.4069(5) 0.7803(5) 0.3527(3) 0.0426(19) Uani 1 1 d . . . H103 H 0.4564 0.7617 0.3714 0.064 Uiso 1 1 calc R . . C101 C 0.3009(8) 0.9435(7) 0.2930(4) 0.034(3) Uiso 1 1 d . . . C102 C 0.3268(8) 1.0217(7) 0.2516(4) 0.036(3) Uiso 1 1 d . A . C103 C 0.3904(8) 1.0185(7) 0.1941(4) 0.043(3) Uiso 1 1 d . . . H103' H 0.4212 0.9658 0.1828 0.052 Uiso 1 1 calc R A . C104 C 0.4073(9) 1.0939(8) 0.1542(5) 0.054(3) Uiso 1 1 d . A . H104 H 0.4500 1.0905 0.1167 0.065 Uiso 1 1 calc R . . C105 C 0.3622(9) 1.1734(8) 0.1689(5) 0.056(3) Uiso 1 1 d . . . H105 H 0.3740 1.2229 0.1414 0.067 Uiso 1 1 calc R A . C106 C 0.2998(10) 1.1791(9) 0.2243(5) 0.061(3) Uiso 1 1 d . A . H106 H 0.2681 1.2324 0.2345 0.074 Uiso 1 1 calc R . . C107 C 0.2844(9) 1.1036(7) 0.2651(5) 0.046(3) Uiso 1 1 d . . . H107 H 0.2442 1.1079 0.3029 0.056 Uiso 1 1 calc R A . C108 C 0.2629(9) 0.9444(10) 0.3625(4) 0.010(4) Uiso 0.564(16) 1 d PG A 1 C109 C 0.3320(7) 0.9375(10) 0.3982(5) 0.042(6) Uiso 0.564(16) 1 d PG A 1 H109 H 0.4054 0.9259 0.3833 0.051 Uiso 0.564(16) 1 calc PR A 1 C110 C 0.2915(9) 0.9481(10) 0.4563(5) 0.031(5) Uiso 0.564(16) 1 d PG A 1 H110 H 0.3377 0.9435 0.4802 0.037 Uiso 0.564(16) 1 calc PR A 1 C111 C 0.1818(9) 0.9656(10) 0.4787(4) 0.040(5) Uiso 0.564(16) 1 d PG A 1 H111 H 0.1547 0.9727 0.5176 0.048 Uiso 0.564(16) 1 calc PR A 1 C112 C 0.1126(7) 0.9725(11) 0.4430(5) 0.059(7) Uiso 0.564(16) 1 d PG A 1 H112 H 0.0393 0.9841 0.4580 0.071 Uiso 0.564(16) 1 calc PR A 1 C113 C 0.1532(8) 0.9619(10) 0.3849(5) 0.042(5) Uiso 0.564(16) 1 d PG A 1 H113 H 0.1069 0.9665 0.3610 0.050 Uiso 0.564(16) 1 calc PR A 1 C114 C 0.2182(9) 0.9334(8) 0.2650(6) 0.025(5) Uiso 0.564(16) 1 d PG A 1 C115 C 0.1583(9) 0.9985(7) 0.2242(6) 0.032(5) Uiso 0.564(16) 1 d PG A 1 H115 H 0.1720 1.0514 0.2086 0.038 Uiso 0.564(16) 1 calc PR A 1 C116 C 0.0781(9) 0.9845(7) 0.2069(6) 0.039(5) Uiso 0.564(16) 1 d PG A 1 H116 H 0.0381 1.0281 0.1796 0.047 Uiso 0.564(16) 1 calc PR A 1 C117 C 0.0577(8) 0.9055(8) 0.2303(6) 0.038(5) Uiso 0.564(16) 1 d PG A 1 H117 H 0.0041 0.8961 0.2187 0.045 Uiso 0.564(16) 1 calc PR A 1 C118 C 0.1176(9) 0.8404(7) 0.2711(6) 0.035(5) Uiso 0.564(16) 1 d PG A 1 H118 H 0.1039 0.7875 0.2868 0.042 Uiso 0.564(16) 1 calc PR A 1 C119 C 0.1978(8) 0.8543(7) 0.2884(5) 0.025(4) Uiso 0.564(16) 1 d PG A 1 H119 H 0.2378 0.8108 0.3157 0.030 Uiso 0.564(16) 1 calc PR A 1 C11A C 0.2447(13) 0.9784(13) 0.3513(6) 0.029(7) Uiso 0.436(16) 1 d PG A 2 C11B C 0.1337(12) 1.0147(14) 0.3654(7) 0.043(7) Uiso 0.436(16) 1 d PG A 2 H11B H 0.0904 1.0224 0.3389 0.051 Uiso 0.436(16) 1 calc PR A 2 C11C C 0.0874(11) 1.0396(16) 0.4192(9) 0.084(11) Uiso 0.436(16) 1 d PG A 2 H11C H 0.0132 1.0639 0.4287 0.101 Uiso 0.436(16) 1 calc PR A 2 C11D C 0.1521(15) 1.0280(16) 0.4588(7) 0.075(10) Uiso 0.436(16) 1 d PG A 2 H11D H 0.1211 1.0447 0.4948 0.090 Uiso 0.436(16) 1 calc PR A 2 C11E C 0.2631(15) 0.9917(15) 0.4447(7) 0.061(9) Uiso 0.436(16) 1 d PG A 2 H11E H 0.3063 0.9840 0.4712 0.074 Uiso 0.436(16) 1 calc PR A 2 C11F C 0.3094(11) 0.9669(12) 0.3909(7) 0.016(6) Uiso 0.436(16) 1 d PG A 2 H11F H 0.3836 0.9426 0.3814 0.020 Uiso 0.436(16) 1 calc PR A 2 C11G C 0.2201(11) 0.9060(12) 0.2817(8) 0.026(6) Uiso 0.436(16) 1 d PG A 2 C11H C 0.1985(13) 0.8292(11) 0.3144(8) 0.048(7) Uiso 0.436(16) 1 d PG A 2 H11H H 0.2411 0.7901 0.3421 0.058 Uiso 0.436(16) 1 calc PR A 2 C11I C 0.1134(14) 0.8109(10) 0.3058(9) 0.053(8) Uiso 0.436(16) 1 d PG A 2 H11I H 0.0990 0.7595 0.3277 0.064 Uiso 0.436(16) 1 calc PR A 2 C11J C 0.0497(12) 0.8693(13) 0.2645(10) 0.065(9) Uiso 0.436(16) 1 d PG A 2 H11J H -0.0073 0.8570 0.2587 0.078 Uiso 0.436(16) 1 calc PR A 2 C11K C 0.0713(13) 0.9461(12) 0.2318(8) 0.057(8) Uiso 0.436(16) 1 d PG A 2 H11K H 0.0287 0.9852 0.2042 0.069 Uiso 0.436(16) 1 calc PR A 2 C11L C 0.1564(13) 0.9645(11) 0.2404(7) 0.033(6) Uiso 0.436(16) 1 d PG A 2 H11L H 0.1708 1.0158 0.2186 0.039 Uiso 0.436(16) 1 calc PR A 2 P151 P 0.6641(2) 0.6741(2) 0.37474(11) 0.0382(8) Uani 1 1 d . B . O151 O 0.5499(5) 0.7054(5) 0.4094(3) 0.049(2) Uani 1 1 d . . . H151 H 0.5422 0.6696 0.4411 0.073 Uiso 1 1 calc R . . O152 O 0.6941(5) 0.5831(5) 0.3644(3) 0.0439(19) Uani 1 1 d . . . O153 O 0.6813(5) 0.7375(4) 0.3137(2) 0.0325(17) Uani 1 1 d . . . C151 C 0.7561(9) 0.6747(7) 0.4206(5) 0.044(3) Uiso 1 1 d . . . C152 C 0.7372(8) 0.7731(7) 0.4168(4) 0.041(3) Uiso 1 1 d . B . C153 C 0.8258(11) 0.8048(9) 0.4014(5) 0.070(4) Uiso 1 1 d . . . H153 H 0.8957 0.7684 0.3928 0.084 Uiso 1 1 calc R B . C154 C 0.8061(11) 0.8922(9) 0.3993(6) 0.074(4) Uiso 1 1 d . B . H154 H 0.8643 0.9131 0.3890 0.088 Uiso 1 1 calc R . . C155 C 0.7106(10) 0.9449(9) 0.4112(5) 0.067(4) Uiso 1 1 d . . . H155 H 0.7009 1.0026 0.4091 0.081 Uiso 1 1 calc R B . C156 C 0.6253(10) 0.9160(8) 0.4267(5) 0.058(3) Uiso 1 1 d . B . H156 H 0.5563 0.9531 0.4364 0.070 Uiso 1 1 calc R . . C157 C 0.6408(10) 0.8309(8) 0.4280(5) 0.054(3) Uiso 1 1 d . . . H157 H 0.5805 0.8129 0.4372 0.065 Uiso 1 1 calc R B . C158 C 0.8702(6) 0.6392(8) 0.3972(4) 0.030(4) Uiso 0.69(2) 1 d PG B 1 C159 C 0.9106(7) 0.6436(8) 0.3366(4) 0.022(4) Uiso 0.69(2) 1 d PG B 1 H159 H 0.8641 0.6697 0.3092 0.027 Uiso 0.69(2) 1 calc PR B 1 C160 C 1.0204(7) 0.6089(8) 0.3170(3) 0.035(4) Uiso 0.69(2) 1 d PG B 1 H160 H 1.0474 0.6118 0.2765 0.042 Uiso 0.69(2) 1 calc PR B 1 C161 C 1.0898(6) 0.5698(9) 0.3580(5) 0.059(6) Uiso 0.69(2) 1 d PG B 1 H161 H 1.1633 0.5465 0.3449 0.071 Uiso 0.69(2) 1 calc PR B 1 C162 C 1.0495(7) 0.5654(9) 0.4186(4) 0.056(6) Uiso 0.69(2) 1 d PG B 1 H162 H 1.0960 0.5392 0.4460 0.068 Uiso 0.69(2) 1 calc PR B 1 C163 C 0.9397(8) 0.6001(9) 0.4381(3) 0.047(5) Uiso 0.69(2) 1 d PG B 1 H163 H 0.9127 0.5972 0.4787 0.056 Uiso 0.69(2) 1 calc PR B 1 C15A C 0.8805(13) 0.6082(17) 0.3912(10) 0.022(8) Uiso 0.31(2) 1 d PG B 2 C15B C 0.9497(16) 0.5533(18) 0.4306(7) 0.035(9) Uiso 0.31(2) 1 d PG B 2 H15B H 0.9251 0.5452 0.4716 0.042 Uiso 0.31(2) 1 calc PR B 2 C15C C 1.0558(15) 0.5103(18) 0.4086(9) 0.047(11) Uiso 0.31(2) 1 d PG B 2 H15C H 1.1021 0.4735 0.4349 0.057 Uiso 0.31(2) 1 calc PR B 2 C15D C 1.0926(14) 0.5223(18) 0.3472(9) 0.037(10) Uiso 0.31(2) 1 d PG B 2 H15D H 1.1636 0.4936 0.3325 0.045 Uiso 0.31(2) 1 calc PR B 2 C15E C 1.023(2) 0.577(2) 0.3079(7) 0.059(12) Uiso 0.31(2) 1 d PG B 2 H15E H 1.0481 0.5854 0.2668 0.070 Uiso 0.31(2) 1 calc PR B 2 C15F C 0.9173(18) 0.6203(19) 0.3298(9) 0.070(17) Uiso 0.31(2) 1 d PG B 2 H15F H 0.8710 0.6570 0.3035 0.084 Uiso 0.31(2) 1 calc PR B 2 C164 C 0.7174(9) 0.6280(7) 0.4865(5) 0.046(3) Uiso 1 1 d . B . C165 C 0.6888(9) 0.6666(8) 0.5321(5) 0.058(3) Uiso 1 1 d . . . H165 H 0.6922 0.7224 0.5250 0.069 Uiso 1 1 calc R B . C166 C 0.6523(10) 0.6214(8) 0.5927(5) 0.063(4) Uiso 1 1 d . B . H166 H 0.6317 0.6476 0.6246 0.075 Uiso 1 1 calc R . . C167 C 0.6495(10) 0.5401(8) 0.6009(6) 0.063(4) Uiso 1 1 d . . . H167 H 0.6255 0.5110 0.6392 0.076 Uiso 1 1 calc R B . C168 C 0.6805(9) 0.4984(8) 0.5553(5) 0.056(3) Uiso 1 1 d . B . H168 H 0.6779 0.4424 0.5625 0.068 Uiso 1 1 calc R . . C169 C 0.7154(9) 0.5425(8) 0.4982(5) 0.053(3) Uiso 1 1 d . . . H169 H 0.7382 0.5149 0.4669 0.064 Uiso 1 1 calc R B . N181 N 0.5170(6) 0.8153(5) 0.1174(3) 0.0249(19) Uani 1 1 d . . . C181 C 0.5670(8) 0.8532(6) 0.0654(4) 0.028(2) Uiso 1 1 d . . . H181 H 0.6382 0.8495 0.0619 0.033 Uiso 1 1 calc R . . C182 C 0.5169(7) 0.8971(6) 0.0170(4) 0.029(2) Uiso 1 1 d . . . H182 H 0.5550 0.9210 -0.0189 0.035 Uiso 1 1 calc R . . C183 C 0.4105(7) 0.9061(6) 0.0213(4) 0.031(2) Uiso 1 1 d . . . H183 H 0.3756 0.9360 -0.0111 0.037 Uiso 1 1 calc R . . C184 C 0.3580(8) 0.8699(6) 0.0748(4) 0.031(2) Uiso 1 1 d . . . H184 H 0.2858 0.8756 0.0794 0.037 Uiso 1 1 calc R . . C185 C 0.4115(7) 0.8254(6) 0.1215(4) 0.028(2) Uiso 1 1 d . . . H185 H 0.3744 0.8009 0.1576 0.034 Uiso 1 1 calc R . . N191 N 0.9618(6) 0.5406(5) 0.1445(3) 0.031(2) Uani 1 1 d . . . C191 C 1.0515(7) 0.5573(7) 0.1410(4) 0.032(2) Uiso 1 1 d . . . H191 H 1.0462 0.6044 0.1546 0.038 Uiso 1 1 calc R . . C192 C 1.1528(8) 0.5075(7) 0.1179(4) 0.038(3) Uiso 1 1 d . . . H192 H 1.2138 0.5211 0.1162 0.045 Uiso 1 1 calc R . . C193 C 1.1620(9) 0.4381(7) 0.0975(5) 0.047(3) Uiso 1 1 d . . . H193 H 1.2289 0.4047 0.0811 0.056 Uiso 1 1 calc R . . C194 C 1.0702(9) 0.4189(8) 0.1018(5) 0.059(3) Uiso 1 1 d . . . H194 H 1.0745 0.3713 0.0892 0.071 Uiso 1 1 calc R . . C195 C 0.9694(9) 0.4721(8) 0.1256(5) 0.051(3) Uiso 1 1 d . . . H195 H 0.9073 0.4595 0.1282 0.061 Uiso 1 1 calc R . . N201 N 0.6302(6) 0.4436(5) 0.3696(3) 0.035(2) Uani 1 1 d . . . C201 C 0.6510(9) 0.3698(8) 0.3559(6) 0.060(3) Uiso 1 1 d . . . H201 H 0.6737 0.3671 0.3160 0.072 Uiso 1 1 calc R . . C202 C 0.6403(11) 0.2950(10) 0.3992(6) 0.080(4) Uiso 1 1 d . . . H202 H 0.6574 0.2431 0.3883 0.096 Uiso 1 1 calc R . . C203 C 0.6039(10) 0.2988(9) 0.4584(5) 0.063(4) Uiso 1 1 d . . . H203 H 0.5944 0.2503 0.4880 0.075 Uiso 1 1 calc R . . C204 C 0.5826(8) 0.3754(7) 0.4720(5) 0.045(3) Uiso 1 1 d . . . H204 H 0.5587 0.3804 0.5114 0.054 Uiso 1 1 calc R . . C205 C 0.5965(8) 0.4450(7) 0.4273(5) 0.043(3) Uiso 1 1 d . . . H205 H 0.5815 0.4970 0.4375 0.051 Uiso 1 1 calc R . . N215 N 0.6620(6) 0.9786(5) 0.2684(3) 0.027(2) Uani 1 1 d . . . C211 C 0.7536(8) 0.9950(7) 0.2563(4) 0.036(3) Uiso 1 1 d . . . H211 H 0.8173 0.9505 0.2494 0.044 Uiso 1 1 calc R . . C212 C 0.7600(9) 1.0758(7) 0.2535(4) 0.044(3) Uiso 1 1 d . . . H212 H 0.8268 1.0839 0.2454 0.053 Uiso 1 1 calc R . . C213 C 0.6688(9) 1.1426(8) 0.2626(5) 0.049(3) Uiso 1 1 d . . . H213 H 0.6712 1.1971 0.2607 0.059 Uiso 1 1 calc R . . C214 C 0.5719(9) 1.1261(7) 0.2750(4) 0.044(3) Uiso 1 1 d . . . H214 H 0.5072 1.1699 0.2816 0.053 Uiso 1 1 calc R . . C215 C 0.5721(8) 1.0437(7) 0.2773(4) 0.036(3) Uiso 1 1 d . . . H215 H 0.5065 1.0336 0.2855 0.044 Uiso 1 1 calc R . . N221 N 0.8692(8) 0.4919(7) 0.2717(5) 0.059(3) Uiso 1 1 d . . . C221 C 0.8900(18) 0.4668(15) 0.3104(11) 0.143(8) Uiso 1 1 d . . . C222 C 0.9092(19) 0.4231(16) 0.3796(10) 0.195(11) Uiso 1 1 d . . . H22A H 0.8641 0.3870 0.3997 0.292 Uiso 1 1 calc R . . H22B H 0.8915 0.4682 0.3999 0.292 Uiso 1 1 calc R . . H22C H 0.9833 0.3885 0.3797 0.292 Uiso 1 1 calc R . . C1S C -0.2438(12) 0.8225(15) 0.5764(11) 0.089(9) Uiso 0.50 1 d PD . . Cl1S Cl -0.193(2) 0.7370(15) 0.6318(11) 0.089(12) Uiso 0.25 1 d PD C 1 Cl2S Cl -0.3818(7) 0.8643(15) 0.5887(10) 0.051(7) Uiso 0.25 1 d PD C 1 Cl2A Cl -0.3796(9) 0.8509(19) 0.5989(12) 0.087(12) Uiso 0.25 1 d PD C 2 Cl1A Cl -0.174(2) 0.7420(14) 0.6277(10) 0.077(10) Uiso 0.25 1 d PD C 2 O3WS O -0.2952(16) 0.7817(13) 0.6341(8) 0.007(5) Uiso 0.25 1 d P C 3 O2SW O -0.4917(18) 0.8487(15) 0.5825(10) 0.026(6) Uiso 0.25 1 d P D 4 C2S C 0.912(4) 0.259(2) 0.311(2) 0.08(2) Uiso 0.25 1 d PD E 1 Cl3S Cl 1.0150(13) 0.2766(10) 0.2566(7) 0.080(4) Uiso 0.25 1 d PD E 1 Cl4S Cl 0.8847(10) 0.1669(10) 0.3202(6) 0.065(4) Uiso 0.25 1 d PD E 1 C3S C 0.979(3) 0.162(2) 0.3414(19) 0.076(16) Uiso 0.25 1 d PD F 2 Cl5S Cl 0.8902(6) 0.1105(6) 0.3463(3) 0.0140(18) Uiso 0.25 1 d PD F 2 Cl6S Cl 0.9656(10) 0.2600(8) 0.2917(6) 0.045(3) Uiso 0.25 1 d PD F 2 O1WS O 0.1151(17) 0.7204(14) 0.4456(9) 0.008(5) Uiso 0.25 1 d P G 1 O5WS O 0.148(3) 0.720(2) 0.4632(15) 0.063(11) Uiso 0.25 1 d P H 2 O4WS O 0.1228(17) 0.7974(14) 0.5342(9) 0.018(5) Uiso 0.25 1 d 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 Cu1 0.0215(7) 0.0273(7) 0.0264(6) -0.0039(5) -0.0078(5) -0.0120(5) Cu2 0.0218(7) 0.0309(8) 0.0336(7) -0.0065(6) -0.0082(5) -0.0104(5) Cu3 0.0298(7) 0.0352(8) 0.0301(7) 0.0022(6) -0.0091(6) -0.0147(6) Cu4 0.0242(7) 0.0429(8) 0.0235(6) -0.0079(6) -0.0030(5) -0.0198(6) O1 0.020(3) 0.032(4) 0.028(3) -0.001(3) -0.004(3) -0.012(3) O2W 0.027(4) 0.043(5) 0.052(4) 0.001(4) -0.012(3) -0.018(3) P11 0.0262(15) 0.0293(17) 0.0338(15) -0.0054(13) -0.0085(12) -0.0125(13) O11 0.029(4) 0.031(4) 0.036(4) -0.004(3) -0.011(3) -0.019(3) O12 0.022(4) 0.033(4) 0.030(4) -0.006(3) -0.009(3) -0.012(3) O13 0.035(4) 0.035(4) 0.029(4) -0.003(3) -0.007(3) -0.015(3) P51 0.0204(14) 0.0311(17) 0.0226(13) -0.0046(12) -0.0057(11) -0.0127(12) O51 0.020(3) 0.031(4) 0.026(3) 0.001(3) -0.011(3) -0.010(3) O52 0.024(4) 0.033(4) 0.022(3) -0.006(3) -0.004(3) -0.017(3) O53 0.017(3) 0.034(4) 0.025(3) -0.007(3) -0.008(3) -0.010(3) P101 0.0246(15) 0.0491(19) 0.0294(15) -0.0113(14) -0.0034(12) -0.0208(13) O101 0.023(4) 0.049(5) 0.029(4) -0.015(3) -0.002(3) -0.015(3) O102 0.026(4) 0.045(5) 0.025(3) -0.012(3) 0.000(3) -0.023(3) O103 0.037(4) 0.062(6) 0.042(4) -0.005(4) -0.011(3) -0.033(4) P151 0.0392(18) 0.061(2) 0.0242(15) 0.0019(14) -0.0095(13) -0.0336(16) O151 0.048(5) 0.081(6) 0.025(4) 0.001(4) -0.002(4) -0.042(4) O152 0.053(5) 0.051(5) 0.034(4) 0.010(4) -0.021(4) -0.031(4) O153 0.032(4) 0.052(5) 0.021(3) -0.002(3) -0.004(3) -0.028(3) N181 0.023(4) 0.028(5) 0.032(4) -0.007(4) -0.009(4) -0.015(4) N191 0.025(5) 0.034(5) 0.033(5) -0.003(4) -0.007(4) -0.011(4) N201 0.034(5) 0.029(5) 0.037(5) -0.006(4) -0.004(4) -0.008(4) N215 0.024(5) 0.047(6) 0.022(4) -0.009(4) -0.004(4) -0.025(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N181 1.987(7) . ? Cu1 O12 1.989(6) . ? Cu1 O53 1.990(6) . ? Cu1 O1 2.003(6) . ? Cu1 O101 2.178(6) . ? Cu2 O51 1.920(6) . ? Cu2 O11 1.939(6) . ? Cu2 O1 1.984(6) . ? Cu2 N191 2.005(8) . ? Cu2 N221 2.310(11) . ? Cu3 O13 1.984(6) . ? Cu3 N201 1.995(8) . ? Cu3 O152 1.995(7) . ? Cu3 O1 2.018(6) . ? Cu3 O2W 2.330(6) . ? Cu4 O102 1.892(6) . ? Cu4 O153 1.924(7) . ? Cu4 O52 1.932(6) . ? Cu4 N215 1.987(8) . ? P11 O13 1.523(6) . ? P11 O12 1.537(7) . ? P11 O11 1.543(6) . ? P11 C11 1.887(10) . ? C11 C18 1.529(13) . ? C11 C12 1.543(13) . ? C11 C24 1.556(14) . ? C12 C13 1.399(12) . ? C12 C17 1.423(13) . ? C13 C14 1.373(12) . ? C14 C15 1.402(13) . ? C15 C16 1.368(12) . ? C16 C17 1.393(12) . ? C18 C23 1.385(14) . ? C18 C19 1.385(13) . ? C19 C20 1.402(13) . ? C20 C21 1.359(14) . ? C21 C22 1.368(14) . ? C22 C23 1.386(14) . ? C24 C29 1.376(12) . ? C24 C25 1.410(13) . ? C25 C26 1.397(14) . ? C26 C27 1.394(13) . ? C27 C28 1.369(14) . ? C28 C29 1.403(14) . ? P51 O51 1.530(7) . ? P51 O53 1.531(6) . ? P51 O52 1.533(6) . ? P51 C51 1.892(8) . ? C51 C58 1.544(12) . ? C51 C52 1.550(12) . ? C51 C64 1.562(12) . ? C52 C57 1.380(12) . ? C52 C53 1.395(12) . ? C53 C54 1.366(13) . ? C54 C55 1.379(12) . ? C55 C56 1.384(12) . ? C56 C57 1.386(13) . ? C58 C63 1.392(12) . ? C58 C59 1.398(12) . ? C59 C60 1.395(12) . ? C60 C61 1.375(13) . ? C61 C62 1.371(12) . ? C62 C63 1.405(12) . ? C64 C65 1.383(11) . ? C64 C69 1.389(12) . ? C65 C66 1.403(13) . ? C66 C67 1.388(12) . ? C67 C68 1.367(12) . ? C68 C69 1.386(12) . ? P101 O101 1.498(7) . ? P101 O102 1.524(6) . ? P101 O103 1.557(7) . ? P101 C101 1.887(10) . ? C101 C102 1.489(13) . ? C101 C114 1.543(12) . ? C101 C11A 1.576(15) . ? C101 C11G 1.578(15) . ? C101 C108 1.605(12) . ? C102 C107 1.404(14) . ? C102 C103 1.416(13) . ? C103 C104 1.396(14) . ? C104 C105 1.380(16) . ? C105 C106 1.373(15) . ? C106 C107 1.397(15) . ? C108 C109 1.3900 . ? C108 C113 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C112 C113 1.3900 . ? C114 C115 1.3900 . ? C114 C119 1.3900 . ? C115 C116 1.3900 . ? C116 C117 1.3900 . ? C117 C118 1.3900 . ? C118 C119 1.3900 . ? C11A C11B 1.3900 . ? C11A C11F 1.3900 . ? C11B C11C 1.3900 . ? C11C C11D 1.3900 . ? C11D C11E 1.3900 . ? C11E C11F 1.3900 . ? C11G C11H 1.3900 . ? C11G C11L 1.3900 . ? C11H C11I 1.3900 . ? C11I C11J 1.3900 . ? C11J C11K 1.3900 . ? C11K C11L 1.3900 . ? P151 O151 1.529(7) . ? P151 O152 1.535(8) . ? P151 O153 1.540(6) . ? P151 C151 1.886(11) . ? C151 C158 1.457(13) . ? C151 C164 1.570(14) . ? C151 C152 1.579(15) . ? C151 C15A 1.75(2) . ? C152 C157 1.331(15) . ? C152 C153 1.414(15) . ? C153 C154 1.402(18) . ? C154 C155 1.289(17) . ? C155 C156 1.344(15) . ? C156 C157 1.380(16) . ? C158 C159 1.3900 . ? C158 C163 1.3900 . ? C159 C160 1.3900 . ? C160 C161 1.3900 . ? C161 C162 1.3900 . ? C162 C163 1.3900 . ? C15A C15B 1.3900 . ? C15A C15F 1.3900 . ? C15B C15C 1.3900 . ? C15C C15D 1.3900 . ? C15D C15E 1.3900 . ? C15E C15F 1.3900 . ? C164 C165 1.345(15) . ? C164 C169 1.405(15) . ? C165 C166 1.460(15) . ? C166 C167 1.353(16) . ? C167 C168 1.375(16) . ? C168 C169 1.386(14) . ? N181 C181 1.337(11) . ? N181 C185 1.360(11) . ? C181 C182 1.370(12) . ? C182 C183 1.377(12) . ? C183 C184 1.362(12) . ? C184 C185 1.366(12) . ? N191 C191 1.330(11) . ? N191 C195 1.344(13) . ? C191 C192 1.390(13) . ? C192 C193 1.370(14) . ? C193 C194 1.377(15) . ? C194 C195 1.412(15) . ? N201 C201 1.311(14) . ? N201 C205 1.335(12) . ? C201 C202 1.396(16) . ? C202 C203 1.380(16) . ? C203 C204 1.355(16) . ? C204 C205 1.360(14) . ? N215 C211 1.315(11) . ? N215 C215 1.330(12) . ? C211 C212 1.395(14) . ? C212 C213 1.356(15) . ? C213 C214 1.384(14) . ? C214 C215 1.390(14) . ? N221 C221 0.96(2) . ? C221 C222 1.64(3) . ? C1S O3WS 1.45(3) . ? C1S Cl2A 1.700(16) . ? C1S Cl1S 1.703(16) . ? C1S Cl1A 1.705(16) . ? C1S Cl2S 1.718(15) . ? C2S Cl3S 1.678(16) . ? C2S Cl4S 1.693(16) . ? C3S Cl6S 1.698(16) . ? C3S Cl5S 1.704(16) . ? 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 N181 Cu1 O12 87.5(3) . . ? N181 Cu1 O53 92.3(3) . . ? O12 Cu1 O53 156.6(2) . . ? N181 Cu1 O1 169.5(3) . . ? O12 Cu1 O1 86.9(2) . . ? O53 Cu1 O1 89.4(2) . . ? N181 Cu1 O101 86.0(3) . . ? O12 Cu1 O101 103.6(2) . . ? O53 Cu1 O101 99.7(2) . . ? O1 Cu1 O101 104.0(2) . . ? O51 Cu2 O11 145.5(2) . . ? O51 Cu2 O1 90.5(2) . . ? O11 Cu2 O1 89.2(2) . . ? O51 Cu2 N191 92.3(3) . . ? O11 Cu2 N191 92.5(3) . . ? O1 Cu2 N191 172.4(3) . . ? O51 Cu2 N221 105.9(3) . . ? O11 Cu2 N221 108.6(3) . . ? O1 Cu2 N221 87.0(3) . . ? N191 Cu2 N221 85.5(3) . . ? O13 Cu3 N201 90.2(3) . . ? O13 Cu3 O152 167.2(3) . . ? N201 Cu3 O152 88.5(3) . . ? O13 Cu3 O1 91.0(2) . . ? N201 Cu3 O1 171.8(3) . . ? O152 Cu3 O1 88.5(2) . . ? O13 Cu3 O2W 87.5(3) . . ? N201 Cu3 O2W 96.2(3) . . ? O152 Cu3 O2W 105.3(3) . . ? O1 Cu3 O2W 92.0(2) . . ? O102 Cu4 O153 92.1(3) . . ? O102 Cu4 O52 157.9(2) . . ? O153 Cu4 O52 91.4(3) . . ? O102 Cu4 N215 93.3(3) . . ? O153 Cu4 N215 157.8(3) . . ? O52 Cu4 N215 91.7(3) . . ? Cu2 O1 Cu1 102.7(3) . . ? Cu2 O1 Cu3 109.2(3) . . ? Cu1 O1 Cu3 127.5(3) . . ? O13 P11 O12 111.7(4) . . ? O13 P11 O11 111.6(3) . . ? O12 P11 O11 112.6(4) . . ? O13 P11 C11 108.4(4) . . ? O12 P11 C11 107.4(4) . . ? O11 P11 C11 104.6(4) . . ? P11 O11 Cu2 119.9(4) . . ? P11 O12 Cu1 114.0(3) . . ? P11 O13 Cu3 116.9(4) . . ? C18 C11 C12 110.4(8) . . ? C18 C11 C24 111.9(8) . . ? C12 C11 C24 109.7(7) . . ? C18 C11 P11 109.3(6) . . ? C12 C11 P11 109.8(7) . . ? C24 C11 P11 105.7(6) . . ? C13 C12 C17 117.6(8) . . ? C13 C12 C11 123.2(8) . . ? C17 C12 C11 119.2(8) . . ? C14 C13 C12 121.6(9) . . ? C13 C14 C15 120.3(9) . . ? C16 C15 C14 119.4(9) . . ? C15 C16 C17 121.3(9) . . ? C16 C17 C12 119.9(9) . . ? C23 C18 C19 118.2(9) . . ? C23 C18 C11 122.4(9) . . ? C19 C18 C11 119.0(9) . . ? C18 C19 C20 120.8(10) . . ? C21 C20 C19 119.0(10) . . ? C20 C21 C22 121.7(10) . . ? C21 C22 C23 119.1(11) . . ? C18 C23 C22 121.2(10) . . ? C29 C24 C25 117.2(9) . . ? C29 C24 C11 122.8(9) . . ? C25 C24 C11 120.0(8) . . ? C26 C25 C24 122.2(10) . . ? C27 C26 C25 118.2(10) . . ? C28 C27 C26 120.8(10) . . ? C27 C28 C29 120.1(10) . . ? C24 C29 C28 121.5(10) . . ? O51 P51 O53 113.4(3) . . ? O51 P51 O52 112.4(3) . . ? O53 P51 O52 110.9(3) . . ? O51 P51 C51 106.3(4) . . ? O53 P51 C51 107.5(4) . . ? O52 P51 C51 105.9(4) . . ? P51 O51 Cu2 124.8(3) . . ? P51 O52 Cu4 115.2(3) . . ? P51 O53 Cu1 134.6(4) . . ? C58 C51 C52 110.8(7) . . ? C58 C51 C64 109.6(7) . . ? C52 C51 C64 111.8(7) . . ? C58 C51 P51 108.6(6) . . ? C52 C51 P51 107.8(6) . . ? C64 C51 P51 108.1(6) . . ? C57 C52 C53 117.3(9) . . ? C57 C52 C51 120.2(8) . . ? C53 C52 C51 122.5(8) . . ? C54 C53 C52 122.6(9) . . ? C53 C54 C55 118.9(9) . . ? C54 C55 C56 120.3(10) . . ? C55 C56 C57 119.7(9) . . ? C52 C57 C56 121.2(9) . . ? C63 C58 C59 118.5(8) . . ? C63 C58 C51 120.0(8) . . ? C59 C58 C51 121.5(8) . . ? C60 C59 C58 120.4(9) . . ? C61 C60 C59 120.3(9) . . ? C62 C61 C60 120.5(9) . . ? C61 C62 C63 119.8(9) . . ? C58 C63 C62 120.6(8) . . ? C65 C64 C69 117.5(8) . . ? C65 C64 C51 120.5(7) . . ? C69 C64 C51 122.0(7) . . ? C64 C65 C66 120.9(9) . . ? C67 C66 C65 120.1(9) . . ? C68 C67 C66 119.2(9) . . ? C67 C68 C69 120.3(9) . . ? C68 C69 C64 121.9(9) . . ? O101 P101 O102 115.7(3) . . ? O101 P101 O103 110.1(4) . . ? O102 P101 O103 111.1(3) . . ? O101 P101 C101 110.1(4) . . ? O102 P101 C101 104.1(4) . . ? O103 P101 C101 105.1(4) . . ? P101 O101 Cu1 143.6(4) . . ? P101 O102 Cu4 131.0(4) . . ? C102 C101 C114 103.5(8) . . ? C102 C101 C11A 100.1(10) . . ? C114 C101 C11A 111.1(9) . . ? C102 C101 C11G 122.1(10) . . ? C114 C101 C11G 18.7(7) . . ? C11A C101 C11G 105.8(10) . . ? C102 C101 C108 116.5(9) . . ? C114 C101 C108 114.5(9) . . ? C11A C101 C108 19.9(7) . . ? C11G C101 C108 103.2(9) . . ? C102 C101 P101 107.5(7) . . ? C114 C101 P101 114.5(7) . . ? C11A C101 P101 118.0(9) . . ? C11G C101 P101 104.2(9) . . ? C108 C101 P101 100.6(7) . . ? C107 C102 C103 116.0(10) . . ? C107 C102 C101 122.8(9) . . ? C103 C102 C101 121.0(9) . . ? C104 C103 C102 120.3(10) . . ? C105 C104 C103 121.7(11) . . ? C106 C105 C104 119.6(12) . . ? C105 C106 C107 119.2(12) . . ? C106 C107 C102 123.2(11) . . ? C109 C108 C113 120.0 . . ? C109 C108 C101 123.1(7) . . ? C113 C108 C101 116.6(7) . . ? C108 C109 C110 120.0 . . ? C111 C110 C109 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C113 120.0 . . ? C112 C113 C108 120.0 . . ? C115 C114 C119 120.0 . . ? C115 C114 C101 125.3(8) . . ? C119 C114 C101 114.4(8) . . ? C114 C115 C116 120.0 . . ? C117 C116 C115 120.0 . . ? C116 C117 C118 120.0 . . ? C117 C118 C119 120.0 . . ? C118 C119 C114 120.0 . . ? C11B C11A C11F 120.0 . . ? C11B C11A C101 122.2(10) . . ? C11F C11A C101 117.7(10) . . ? C11A C11B C11C 120.0 . . ? C11D C11C C11B 120.0 . . ? C11E C11D C11C 120.0 . . ? C11F C11E C11D 120.0 . . ? C11E C11F C11A 120.0 . . ? C11H C11G C11L 120.0 . . ? C11H C11G C101 126.2(11) . . ? C11L C11G C101 113.1(11) . . ? C11G C11H C11I 120.0 . . ? C11J C11I C11H 120.0 . . ? C11I C11J C11K 120.0 . . ? C11L C11K C11J 120.0 . . ? C11K C11L C11G 120.0 . . ? O151 P151 O152 113.5(4) . . ? O151 P151 O153 111.5(4) . . ? O152 P151 O153 108.4(4) . . ? O151 P151 C151 105.8(4) . . ? O152 P151 C151 110.3(4) . . ? O153 P151 C151 107.2(4) . . ? P151 O152 Cu3 127.8(4) . . ? P151 O153 Cu4 141.7(4) . . ? C158 C151 C164 114.9(9) . . ? C158 C151 C152 105.4(9) . . ? C164 C151 C152 109.8(9) . . ? C158 C151 C15A 16.8(10) . . ? C164 C151 C15A 109.6(11) . . ? C152 C151 C15A 121.5(12) . . ? C158 C151 P151 114.0(8) . . ? C164 C151 P151 105.8(7) . . ? C152 C151 P151 106.7(7) . . ? C15A C151 P151 102.1(10) . . ? C157 C152 C153 115.7(12) . . ? C157 C152 C151 124.2(10) . . ? C153 C152 C151 120.1(10) . . ? C154 C153 C152 118.6(13) . . ? C155 C154 C153 122.8(14) . . ? C154 C155 C156 119.7(15) . . ? C155 C156 C157 119.4(13) . . ? C152 C157 C156 123.8(12) . . ? C159 C158 C163 120.0 . . ? C159 C158 C151 122.7(7) . . ? C163 C158 C151 117.3(7) . . ? C158 C159 C160 120.0 . . ? C161 C160 C159 120.0 . . ? C160 C161 C162 120.0 . . ? C163 C162 C161 120.0 . . ? C162 C163 C158 120.0 . . ? C15B C15A C15F 120.0 . . ? C15B C15A C151 117.8(13) . . ? C15F C15A C151 121.2(13) . . ? C15A C15B C15C 120.0 . . ? C15D C15C C15B 120.0 . . ? C15C C15D C15E 120.0 . . ? C15F C15E C15D 120.0 . . ? C15E C15F C15A 120.0 . . ? C165 C164 C169 119.1(10) . . ? C165 C164 C151 121.9(10) . . ? C169 C164 C151 119.0(10) . . ? C164 C165 C166 120.3(12) . . ? C167 C166 C165 117.6(12) . . ? C166 C167 C168 123.2(12) . . ? C167 C168 C169 117.9(12) . . ? C168 C169 C164 121.7(11) . . ? C181 N181 C185 117.0(7) . . ? C181 N181 Cu1 122.8(6) . . ? C185 N181 Cu1 120.0(6) . . ? N181 C181 C182 122.3(8) . . ? C181 C182 C183 120.3(9) . . ? C184 C183 C182 117.8(9) . . ? C183 C184 C185 119.9(9) . . ? N181 C185 C184 122.6(8) . . ? C191 N191 C195 118.7(9) . . ? C191 N191 Cu2 122.0(7) . . ? C195 N191 Cu2 118.6(7) . . ? N191 C191 C192 122.8(10) . . ? C193 C192 C191 119.3(10) . . ? C192 C193 C194 118.6(11) . . ? C193 C194 C195 119.4(12) . . ? N191 C195 C194 121.1(11) . . ? C201 N201 C205 117.0(10) . . ? C201 N201 Cu3 121.3(8) . . ? C205 N201 Cu3 121.7(7) . . ? N201 C201 C202 122.3(12) . . ? C203 C202 C201 119.2(14) . . ? C204 C203 C202 117.9(13) . . ? C203 C204 C205 119.2(11) . . ? N201 C205 C204 124.3(11) . . ? C211 N215 C215 117.1(9) . . ? C211 N215 Cu4 120.2(7) . . ? C215 N215 Cu4 122.6(6) . . ? N215 C211 C212 123.2(10) . . ? C213 C212 C211 120.0(10) . . ? C212 C213 C214 117.1(11) . . ? C213 C214 C215 119.5(11) . . ? N215 C215 C214 123.0(10) . . ? C221 N221 Cu2 156.1(18) . . ? N221 C221 C222 172(2) . . ? O3WS C1S Cl2A 57.2(14) . . ? O3WS C1S Cl1S 48.3(13) . . ? Cl2A C1S Cl1S 105.3(19) . . ? O3WS C1S Cl1A 56.7(14) . . ? Cl2A C1S Cl1A 113.9(19) . . ? Cl1S C1S Cl1A 9.6(17) . . ? O3WS C1S Cl2S 66.4(14) . . ? Cl2A C1S Cl2S 9.3(15) . . ? Cl1S C1S Cl2S 114.5(19) . . ? Cl1A C1S Cl2S 123(2) . . ? Cl3S C2S Cl4S 116(2) . . ? Cl6S C3S Cl5S 116.8(18) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O51 Cu2 O1 Cu1 85.1(3) . . . . ? O11 Cu2 O1 Cu1 -60.4(3) . . . . ? N191 Cu2 O1 Cu1 -164(2) . . . . ? N221 Cu2 O1 Cu1 -169.1(3) . . . . ? O51 Cu2 O1 Cu3 -137.3(3) . . . . ? O11 Cu2 O1 Cu3 77.2(3) . . . . ? N191 Cu2 O1 Cu3 -26(2) . . . . ? N221 Cu2 O1 Cu3 -31.4(3) . . . . ? N181 Cu1 O1 Cu2 32.7(15) . . . . ? O12 Cu1 O1 Cu2 90.3(3) . . . . ? O53 Cu1 O1 Cu2 -66.6(3) . . . . ? O101 Cu1 O1 Cu2 -166.4(2) . . . . ? N181 Cu1 O1 Cu3 -94.0(14) . . . . ? O12 Cu1 O1 Cu3 -36.3(4) . . . . ? O53 Cu1 O1 Cu3 166.7(4) . . . . ? O101 Cu1 O1 Cu3 66.9(4) . . . . ? O13 Cu3 O1 Cu2 -62.6(3) . . . . ? N201 Cu3 O1 Cu2 36(2) . . . . ? O152 Cu3 O1 Cu2 104.7(3) . . . . ? O2W Cu3 O1 Cu2 -150.1(3) . . . . ? O13 Cu3 O1 Cu1 61.5(4) . . . . ? N201 Cu3 O1 Cu1 160.1(19) . . . . ? O152 Cu3 O1 Cu1 -131.3(4) . . . . ? O2W Cu3 O1 Cu1 -26.1(4) . . . . ? O13 P11 O11 Cu2 -52.2(5) . . . . ? O12 P11 O11 Cu2 74.4(5) . . . . ? C11 P11 O11 Cu2 -169.3(4) . . . . ? O51 Cu2 O11 P11 -108.8(5) . . . . ? O1 Cu2 O11 P11 -19.1(4) . . . . ? N191 Cu2 O11 P11 153.5(4) . . . . ? N221 Cu2 O11 P11 67.4(5) . . . . ? O13 P11 O12 Cu1 94.3(4) . . . . ? O11 P11 O12 Cu1 -32.2(5) . . . . ? C11 P11 O12 Cu1 -146.8(4) . . . . ? N181 Cu1 O12 P11 131.8(4) . . . . ? O53 Cu1 O12 P11 41.8(8) . . . . ? O1 Cu1 O12 P11 -39.3(4) . . . . ? O101 Cu1 O12 P11 -142.9(3) . . . . ? O12 P11 O13 Cu3 -54.1(5) . . . . ? O11 P11 O13 Cu3 72.9(5) . . . . ? C11 P11 O13 Cu3 -172.3(4) . . . . ? N201 Cu3 O13 P11 175.6(4) . . . . ? O152 Cu3 O13 P11 -100.2(12) . . . . ? O1 Cu3 O13 P11 -12.5(4) . . . . ? O2W Cu3 O13 P11 79.5(4) . . . . ? O13 P11 C11 C18 43.9(8) . . . . ? O12 P11 C11 C18 -77.0(7) . . . . ? O11 P11 C11 C18 163.2(6) . . . . ? O13 P11 C11 C12 165.1(6) . . . . ? O12 P11 C11 C12 44.2(7) . . . . ? O11 P11 C11 C12 -75.6(7) . . . . ? O13 P11 C11 C24 -76.6(7) . . . . ? O12 P11 C11 C24 162.4(6) . . . . ? O11 P11 C11 C24 42.6(7) . . . . ? C18 C11 C12 C13 155.8(9) . . . . ? C24 C11 C12 C13 -80.5(11) . . . . ? P11 C11 C12 C13 35.2(11) . . . . ? C18 C11 C12 C17 -26.3(12) . . . . ? C24 C11 C12 C17 97.4(10) . . . . ? P11 C11 C12 C17 -146.8(8) . . . . ? C17 C12 C13 C14 -0.7(14) . . . . ? C11 C12 C13 C14 177.2(9) . . . . ? C12 C13 C14 C15 1.2(14) . . . . ? C13 C14 C15 C16 -1.1(14) . . . . ? C14 C15 C16 C17 0.6(14) . . . . ? C15 C16 C17 C12 -0.2(14) . . . . ? C13 C12 C17 C16 0.3(14) . . . . ? C11 C12 C17 C16 -177.8(8) . . . . ? C12 C11 C18 C23 103.7(11) . . . . ? C24 C11 C18 C23 -18.8(13) . . . . ? P11 C11 C18 C23 -135.5(8) . . . . ? C12 C11 C18 C19 -68.6(11) . . . . ? C24 C11 C18 C19 169.0(8) . . . . ? P11 C11 C18 C19 52.3(10) . . . . ? C23 C18 C19 C20 2.6(14) . . . . ? C11 C18 C19 C20 175.1(8) . . . . ? C18 C19 C20 C21 -1.4(15) . . . . ? C19 C20 C21 C22 -0.5(15) . . . . ? C20 C21 C22 C23 1.1(16) . . . . ? C19 C18 C23 C22 -2.0(14) . . . . ? C11 C18 C23 C22 -174.2(9) . . . . ? C21 C22 C23 C18 0.2(15) . . . . ? C18 C11 C24 C29 124.0(10) . . . . ? C12 C11 C24 C29 1.1(13) . . . . ? P11 C11 C24 C29 -117.2(9) . . . . ? C18 C11 C24 C25 -56.2(12) . . . . ? C12 C11 C24 C25 -179.1(8) . . . . ? P11 C11 C24 C25 62.6(10) . . . . ? C29 C24 C25 C26 0.1(15) . . . . ? C11 C24 C25 C26 -179.7(9) . . . . ? C24 C25 C26 C27 0.3(15) . . . . ? C25 C26 C27 C28 0.1(15) . . . . ? C26 C27 C28 C29 -0.9(16) . . . . ? C25 C24 C29 C28 -0.9(14) . . . . ? C11 C24 C29 C28 178.9(9) . . . . ? C27 C28 C29 C24 1.3(15) . . . . ? O53 P51 O51 Cu2 0.8(5) . . . . ? O52 P51 O51 Cu2 127.5(4) . . . . ? C51 P51 O51 Cu2 -117.0(4) . . . . ? O11 Cu2 O51 P51 39.5(7) . . . . ? O1 Cu2 O51 P51 -49.8(4) . . . . ? N191 Cu2 O51 P51 137.3(4) . . . . ? N221 Cu2 O51 P51 -136.8(4) . . . . ? O51 P51 O52 Cu4 -106.3(4) . . . . ? O53 P51 O52 Cu4 21.7(5) . . . . ? C51 P51 O52 Cu4 138.0(4) . . . . ? O102 Cu4 O52 P51 -29.0(9) . . . . ? O153 Cu4 O52 P51 70.0(4) . . . . ? N215 Cu4 O52 P51 -132.0(4) . . . . ? O51 P51 O53 Cu1 22.9(6) . . . . ? O52 P51 O53 Cu1 -104.6(5) . . . . ? C51 P51 O53 Cu1 140.1(5) . . . . ? N181 Cu1 O53 P51 -157.0(5) . . . . ? O12 Cu1 O53 P51 -67.9(8) . . . . ? O1 Cu1 O53 P51 12.7(5) . . . . ? O101 Cu1 O53 P51 116.7(5) . . . . ? O51 P51 C51 C58 83.0(6) . . . . ? O53 P51 C51 C58 -38.8(7) . . . . ? O52 P51 C51 C58 -157.3(6) . . . . ? O51 P51 C51 C52 -156.9(5) . . . . ? O53 P51 C51 C52 81.4(6) . . . . ? O52 P51 C51 C52 -37.2(6) . . . . ? O51 P51 C51 C64 -35.9(7) . . . . ? O53 P51 C51 C64 -157.6(5) . . . . ? O52 P51 C51 C64 83.8(6) . . . . ? C58 C51 C52 C57 67.1(10) . . . . ? C64 C51 C52 C57 -170.4(8) . . . . ? P51 C51 C52 C57 -51.7(9) . . . . ? C58 C51 C52 C53 -110.4(9) . . . . ? C64 C51 C52 C53 12.2(11) . . . . ? P51 C51 C52 C53 130.9(7) . . . . ? C57 C52 C53 C54 1.4(13) . . . . ? C51 C52 C53 C54 178.9(8) . . . . ? C52 C53 C54 C55 -1.3(14) . . . . ? C53 C54 C55 C56 0.3(13) . . . . ? C54 C55 C56 C57 0.6(13) . . . . ? C53 C52 C57 C56 -0.4(13) . . . . ? C51 C52 C57 C56 -178.0(8) . . . . ? C55 C56 C57 C52 -0.5(13) . . . . ? C52 C51 C58 C63 -168.1(8) . . . . ? C64 C51 C58 C63 68.1(10) . . . . ? P51 C51 C58 C63 -49.8(10) . . . . ? C52 C51 C58 C59 14.9(11) . . . . ? C64 C51 C58 C59 -108.9(9) . . . . ? P51 C51 C58 C59 133.1(7) . . . . ? C63 C58 C59 C60 0.7(12) . . . . ? C51 C58 C59 C60 177.8(8) . . . . ? C58 C59 C60 C61 1.3(13) . . . . ? C59 C60 C61 C62 -1.7(14) . . . . ? C60 C61 C62 C63 0.1(13) . . . . ? C59 C58 C63 C62 -2.3(13) . . . . ? C51 C58 C63 C62 -179.5(8) . . . . ? C61 C62 C63 C58 1.9(13) . . . . ? C58 C51 C64 C65 24.8(11) . . . . ? C52 C51 C64 C65 -98.5(9) . . . . ? P51 C51 C64 C65 143.0(7) . . . . ? C58 C51 C64 C69 -157.0(8) . . . . ? C52 C51 C64 C69 79.8(10) . . . . ? P51 C51 C64 C69 -38.7(10) . . . . ? C69 C64 C65 C66 0.2(13) . . . . ? C51 C64 C65 C66 178.5(8) . . . . ? C64 C65 C66 C67 1.4(14) . . . . ? C65 C66 C67 C68 -2.7(14) . . . . ? C66 C67 C68 C69 2.3(14) . . . . ? C67 C68 C69 C64 -0.7(14) . . . . ? C65 C64 C69 C68 -0.6(13) . . . . ? C51 C64 C69 C68 -178.9(8) . . . . ? O102 P101 O101 Cu1 40.9(8) . . . . ? O103 P101 O101 Cu1 -86.1(7) . . . . ? C101 P101 O101 Cu1 158.5(6) . . . . ? N181 Cu1 O101 P101 -146.4(7) . . . . ? O12 Cu1 O101 P101 127.1(7) . . . . ? O53 Cu1 O101 P101 -54.8(7) . . . . ? O1 Cu1 O101 P101 37.0(7) . . . . ? O101 P101 O102 Cu4 -31.2(6) . . . . ? O103 P101 O102 Cu4 95.3(5) . . . . ? C101 P101 O102 Cu4 -152.1(5) . . . . ? O153 Cu4 O102 P101 -49.7(5) . . . . ? O52 Cu4 O102 P101 49.1(10) . . . . ? N215 Cu4 O102 P101 151.8(5) . . . . ? O101 P101 C101 C102 -79.4(7) . . . . ? O102 P101 C101 C102 45.2(7) . . . . ? O103 P101 C101 C102 162.0(6) . . . . ? O101 P101 C101 C114 35.0(9) . . . . ? O102 P101 C101 C114 159.5(7) . . . . ? O103 P101 C101 C114 -83.6(8) . . . . ? O101 P101 C101 C11A 168.5(9) . . . . ? O102 P101 C101 C11A -66.9(9) . . . . ? O103 P101 C101 C11A 50.0(10) . . . . ? O101 P101 C101 C11G 51.6(9) . . . . ? O102 P101 C101 C11G 176.2(8) . . . . ? O103 P101 C101 C11G -67.0(9) . . . . ? O101 P101 C101 C108 158.3(6) . . . . ? O102 P101 C101 C108 -77.1(7) . . . . ? O103 P101 C101 C108 39.7(7) . . . . ? C114 C101 C102 C107 102.7(11) . . . . ? C11A C101 C102 C107 -12.0(13) . . . . ? C11G C101 C102 C107 104.1(13) . . . . ? C108 C101 C102 C107 -23.8(14) . . . . ? P101 C101 C102 C107 -135.8(9) . . . . ? C114 C101 C102 C103 -72.7(11) . . . . ? C11A C101 C102 C103 172.7(10) . . . . ? C11G C101 C102 C103 -71.3(14) . . . . ? C108 C101 C102 C103 160.8(9) . . . . ? P101 C101 C102 C103 48.9(11) . . . . ? C107 C102 C103 C104 -0.5(15) . . . . ? C101 C102 C103 C104 175.1(10) . . . . ? C102 C103 C104 C105 -0.8(17) . . . . ? C103 C104 C105 C106 0.6(18) . . . . ? C104 C105 C106 C107 0.9(17) . . . . ? C105 C106 C107 C102 -2.3(17) . . . . ? C103 C102 C107 C106 2.1(16) . . . . ? C101 C102 C107 C106 -173.5(10) . . . . ? C102 C101 C108 C109 -70.8(12) . . . . ? C114 C101 C108 C109 168.4(9) . . . . ? C11A C101 C108 C109 -107(2) . . . . ? C11G C101 C108 C109 152.5(10) . . . . ? P101 C101 C108 C109 45.1(10) . . . . ? C102 C101 C108 C113 102.6(10) . . . . ? C114 C101 C108 C113 -18.3(12) . . . . ? C11A C101 C108 C113 66(2) . . . . ? C11G C101 C108 C113 -34.1(12) . . . . ? P101 C101 C108 C113 -141.6(7) . . . . ? C113 C108 C109 C110 0.0 . . . . ? C101 C108 C109 C110 173.1(12) . . . . ? C108 C109 C110 C111 0.0 . . . . ? C109 C110 C111 C112 0.0 . . . . ? C110 C111 C112 C113 0.0 . . . . ? C111 C112 C113 C108 0.0 . . . . ? C109 C108 C113 C112 0.0 . . . . ? C101 C108 C113 C112 -173.6(11) . . . . ? C102 C101 C114 C115 -19.2(12) . . . . ? C11A C101 C114 C115 87.4(12) . . . . ? C11G C101 C114 C115 164(4) . . . . ? C108 C101 C114 C115 108.6(10) . . . . ? P101 C101 C114 C115 -135.9(7) . . . . ? C102 C101 C114 C119 167.3(7) . . . . ? C11A C101 C114 C119 -86.2(11) . . . . ? C11G C101 C114 C119 -9(3) . . . . ? C108 C101 C114 C119 -64.9(11) . . . . ? P101 C101 C114 C119 50.6(9) . . . . ? C119 C114 C115 C116 0.0 . . . . ? C101 C114 C115 C116 -173.2(12) . . . . ? C114 C115 C116 C117 0.0 . . . . ? C115 C116 C117 C118 0.0 . . . . ? C116 C117 C118 C119 0.0 . . . . ? C117 C118 C119 C114 0.0 . . . . ? C115 C114 C119 C118 0.0 . . . . ? C101 C114 C119 C118 173.9(11) . . . . ? C102 C101 C11A C11B 94.1(11) . . . . ? C114 C101 C11A C11B -14.6(14) . . . . ? C11G C101 C11A C11B -33.6(14) . . . . ? C108 C101 C11A C11B -119(3) . . . . ? P101 C101 C11A C11B -149.7(9) . . . . ? C102 C101 C11A C11F -89.9(11) . . . . ? C114 C101 C11A C11F 161.4(10) . . . . ? C11G C101 C11A C11F 142.4(11) . . . . ? C108 C101 C11A C11F 57(2) . . . . ? P101 C101 C11A C11F 26.3(14) . . . . ? C11F C11A C11B C11C 0.0 . . . . ? C101 C11A C11B C11C 175.9(15) . . . . ? C11A C11B C11C C11D 0.0 . . . . ? C11B C11C C11D C11E 0.0 . . . . ? C11C C11D C11E C11F 0.0 . . . . ? C11D C11E C11F C11A 0.0 . . . . ? C11B C11A C11F C11E 0.0 . . . . ? C101 C11A C11F C11E -176.1(14) . . . . ? C102 C101 C11G C11H 173.6(10) . . . . ? C114 C101 C11G C11H 178(4) . . . . ? C11A C101 C11G C11H -73.3(14) . . . . ? C108 C101 C11G C11H -52.9(14) . . . . ? P101 C101 C11G C11H 51.8(12) . . . . ? C102 C101 C11G C11L -16.0(15) . . . . ? C114 C101 C11G C11L -12(3) . . . . ? C11A C101 C11G C11L 97.1(12) . . . . ? C108 C101 C11G C11L 117.4(10) . . . . ? P101 C101 C11G C11L -137.8(8) . . . . ? C11L C11G C11H C11I 0.0 . . . . ? C101 C11G C11H C11I 169.8(16) . . . . ? C11G C11H C11I C11J 0.0 . . . . ? C11H C11I C11J C11K 0.0 . . . . ? C11I C11J C11K C11L 0.0 . . . . ? C11J C11K C11L C11G 0.0 . . . . ? C11H C11G C11L C11K 0.0 . . . . ? C101 C11G C11L C11K -171.1(14) . . . . ? O151 P151 O152 Cu3 74.8(6) . . . . ? O153 P151 O152 Cu3 -49.6(6) . . . . ? C151 P151 O152 Cu3 -166.7(5) . . . . ? O13 Cu3 O152 P151 136.5(10) . . . . ? N201 Cu3 O152 P151 -139.2(5) . . . . ? O1 Cu3 O152 P151 48.5(5) . . . . ? O2W Cu3 O152 P151 -43.1(5) . . . . ? O151 P151 O153 Cu4 49.6(7) . . . . ? O152 P151 O153 Cu4 175.2(5) . . . . ? C151 P151 O153 Cu4 -65.7(7) . . . . ? O102 Cu4 O153 P151 -62.8(6) . . . . ? O52 Cu4 O153 P151 139.0(6) . . . . ? N215 Cu4 O153 P151 41.2(11) . . . . ? O151 P151 C151 C158 174.8(8) . . . . ? O152 P151 C151 C158 51.7(9) . . . . ? O153 P151 C151 C158 -66.1(9) . . . . ? O151 P151 C151 C164 47.7(8) . . . . ? O152 P151 C151 C164 -75.4(8) . . . . ? O153 P151 C151 C164 166.8(7) . . . . ? O151 P151 C151 C152 -69.2(7) . . . . ? O152 P151 C151 C152 167.7(6) . . . . ? O153 P151 C151 C152 49.9(8) . . . . ? O151 P151 C151 C15A 162.4(10) . . . . ? O152 P151 C151 C15A 39.3(10) . . . . ? O153 P151 C151 C15A -78.5(10) . . . . ? C158 C151 C152 C157 172.4(10) . . . . ? C164 C151 C152 C157 -63.3(13) . . . . ? C15A C151 C152 C157 167.0(12) . . . . ? P151 C151 C152 C157 50.9(12) . . . . ? C158 C151 C152 C153 -8.2(13) . . . . ? C164 C151 C152 C153 116.2(11) . . . . ? C15A C151 C152 C153 -13.6(16) . . . . ? P151 C151 C152 C153 -129.7(9) . . . . ? C157 C152 C153 C154 0.3(17) . . . . ? C151 C152 C153 C154 -179.1(10) . . . . ? C152 C153 C154 C155 0(2) . . . . ? C153 C154 C155 C156 0(2) . . . . ? C154 C155 C156 C157 -1.8(19) . . . . ? C153 C152 C157 C156 -1.8(17) . . . . ? C151 C152 C157 C156 177.6(10) . . . . ? C155 C156 C157 C152 2.6(18) . . . . ? C164 C151 C158 C159 151.7(8) . . . . ? C152 C151 C158 C159 -87.2(10) . . . . ? C15A C151 C158 C159 76(3) . . . . ? P151 C151 C158 C159 29.4(12) . . . . ? C164 C151 C158 C163 -28.6(12) . . . . ? C152 C151 C158 C163 92.5(9) . . . . ? C15A C151 C158 C163 -104(3) . . . . ? P151 C151 C158 C163 -150.8(6) . . . . ? C163 C158 C159 C160 0.0 . . . . ? C151 C158 C159 C160 179.7(11) . . . . ? C158 C159 C160 C161 0.0 . . . . ? C159 C160 C161 C162 0.0 . . . . ? C160 C161 C162 C163 0.0 . . . . ? C161 C162 C163 C158 0.0 . . . . ? C159 C158 C163 C162 0.0 . . . . ? C151 C158 C163 C162 -179.7(11) . . . . ? C158 C151 C15A C15B 80(3) . . . . ? C164 C151 C15A C15B -31.1(17) . . . . ? C152 C151 C15A C15B 98.7(15) . . . . ? P151 C151 C15A C15B -142.9(12) . . . . ? C158 C151 C15A C15F -89(3) . . . . ? C164 C151 C15A C15F 160.0(12) . . . . ? C152 C151 C15A C15F -70.1(17) . . . . ? P151 C151 C15A C15F 48.3(14) . . . . ? C15F C15A C15B C15C 0.0 . . . . ? C151 C15A C15B C15C -169.0(18) . . . . ? C15A C15B C15C C15D 0.0 . . . . ? C15B C15C C15D C15E 0.0 . . . . ? C15C C15D C15E C15F 0.0 . . . . ? C15D C15E C15F C15A 0.0 . . . . ? C15B C15A C15F C15E 0.0 . . . . ? C151 C15A C15F C15E 168.6(19) . . . . ? C158 C151 C164 C165 109.6(13) . . . . ? C152 C151 C164 C165 -9.1(14) . . . . ? C15A C151 C164 C165 126.8(14) . . . . ? P151 C151 C164 C165 -123.9(10) . . . . ? C158 C151 C164 C169 -68.7(14) . . . . ? C152 C151 C164 C169 172.6(9) . . . . ? C15A C151 C164 C169 -51.5(15) . . . . ? P151 C151 C164 C169 57.8(11) . . . . ? C169 C164 C165 C166 -2.2(17) . . . . ? C151 C164 C165 C166 179.5(10) . . . . ? C164 C165 C166 C167 0.5(18) . . . . ? C165 C166 C167 C168 0.8(19) . . . . ? C166 C167 C168 C169 -0.4(19) . . . . ? C167 C168 C169 C164 -1.4(17) . . . . ? C165 C164 C169 C168 2.7(17) . . . . ? C151 C164 C169 C168 -178.9(10) . . . . ? O12 Cu1 N181 C181 -123.2(7) . . . . ? O53 Cu1 N181 C181 33.4(7) . . . . ? O1 Cu1 N181 C181 -65.6(17) . . . . ? O101 Cu1 N181 C181 132.9(7) . . . . ? O12 Cu1 N181 C185 51.9(7) . . . . ? O53 Cu1 N181 C185 -151.5(7) . . . . ? O1 Cu1 N181 C185 109.5(14) . . . . ? O101 Cu1 N181 C185 -52.0(7) . . . . ? C185 N181 C181 C182 -2.7(13) . . . . ? Cu1 N181 C181 C182 172.5(7) . . . . ? N181 C181 C182 C183 2.1(15) . . . . ? C181 C182 C183 C184 -0.1(14) . . . . ? C182 C183 C184 C185 -0.9(14) . . . . ? C181 N181 C185 C184 1.6(13) . . . . ? Cu1 N181 C185 C184 -173.8(7) . . . . ? C183 C184 C185 N181 0.2(15) . . . . ? O51 Cu2 N191 C191 17.7(7) . . . . ? O11 Cu2 N191 C191 163.5(7) . . . . ? O1 Cu2 N191 C191 -93(2) . . . . ? N221 Cu2 N191 C191 -88.0(7) . . . . ? O51 Cu2 N191 C195 -172.5(7) . . . . ? O11 Cu2 N191 C195 -26.7(8) . . . . ? O1 Cu2 N191 C195 76(2) . . . . ? N221 Cu2 N191 C195 81.7(8) . . . . ? C195 N191 C191 C192 0.8(14) . . . . ? Cu2 N191 C191 C192 170.5(7) . . . . ? N191 C191 C192 C193 0.2(15) . . . . ? C191 C192 C193 C194 -1.4(15) . . . . ? C192 C193 C194 C195 1.5(16) . . . . ? C191 N191 C195 C194 -0.6(15) . . . . ? Cu2 N191 C195 C194 -170.7(8) . . . . ? C193 C194 C195 N191 -0.6(17) . . . . ? O13 Cu3 N201 C201 22.1(8) . . . . ? O152 Cu3 N201 C201 -145.2(9) . . . . ? O1 Cu3 N201 C201 -77(2) . . . . ? O2W Cu3 N201 C201 109.6(8) . . . . ? O13 Cu3 N201 C205 -156.7(8) . . . . ? O152 Cu3 N201 C205 36.0(8) . . . . ? O1 Cu3 N201 C205 105(2) . . . . ? O2W Cu3 N201 C205 -69.2(8) . . . . ? C205 N201 C201 C202 -0.8(17) . . . . ? Cu3 N201 C201 C202 -179.6(9) . . . . ? N201 C201 C202 C203 2(2) . . . . ? C201 C202 C203 C204 -1.6(19) . . . . ? C202 C203 C204 C205 0.7(17) . . . . ? C201 N201 C205 C204 -0.1(15) . . . . ? Cu3 N201 C205 C204 178.7(8) . . . . ? C203 C204 C205 N201 0.1(17) . . . . ? O102 Cu4 N215 C211 173.8(7) . . . . ? O153 Cu4 N215 C211 70.0(10) . . . . ? O52 Cu4 N215 C211 -27.8(7) . . . . ? O102 Cu4 N215 C215 -2.2(7) . . . . ? O153 Cu4 N215 C215 -106.0(9) . . . . ? O52 Cu4 N215 C215 156.3(7) . . . . ? C215 N215 C211 C212 0.9(13) . . . . ? Cu4 N215 C211 C212 -175.3(7) . . . . ? N215 C211 C212 C213 -0.9(15) . . . . ? C211 C212 C213 C214 0.5(15) . . . . ? C212 C213 C214 C215 -0.1(15) . . . . ? C211 N215 C215 C214 -0.5(14) . . . . ? Cu4 N215 C215 C214 175.5(7) . . . . ? C213 C214 C215 N215 0.2(15) . . . . ? O51 Cu2 N221 C221 22(4) . . . . ? O11 Cu2 N221 C221 -156(4) . . . . ? O1 Cu2 N221 C221 -68(4) . . . . ? N191 Cu2 N221 C221 113(4) . . . . ? Cu2 N221 C221 C222 107(19) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 21.95 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.550 _refine_diff_density_min -0.545 _refine_diff_density_rms 0.134 # Attachment 'repw226.cif' data_repw226 _database_code_depnum_ccdc_archive 'CCDC 622127' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C98.75 H85.50 Cl5.50 Co4 N4 O12 P4' _chemical_formula_weight 2074.79 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 14.8919(10) _cell_length_b 34.184(2) _cell_length_c 18.7673(13) _cell_angle_alpha 90.00 _cell_angle_beta 100.7460(10) _cell_angle_gamma 90.00 _cell_volume 9386.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 13510 _cell_measurement_theta_min 2.265 _cell_measurement_theta_max 23.119 _exptl_crystal_description Needle _exptl_crystal_colour 'Dark Blue' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.468 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4254 _exptl_absorpt_coefficient_mu 0.983 _exptl_absorpt_correction_type 'Numerical Analytical' _exptl_absorpt_correction_T_min 0.7912 _exptl_absorpt_correction_T_max 0.9081 _exptl_absorpt_process_details SADABS _exptl_special_details ; Hydrogen atoms are not added in solvent molecules ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42209 _diffrn_reflns_av_R_equivalents 0.0594 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 23.30 _reflns_number_total 13510 _reflns_number_gt 9460 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment Constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13510 _refine_ls_number_parameters 1135 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1289 _refine_ls_wR_factor_gt 0.1213 _refine_ls_goodness_of_fit_ref 0.941 _refine_ls_restrained_S_all 0.949 _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 -0.34175(4) 0.094816(18) 0.68049(3) 0.01400(17) Uani 1 1 d . . . Co3 Co -0.54369(4) 0.171459(18) 0.72417(3) 0.01256(16) Uani 1 1 d . . . Co2 Co -0.28446(4) 0.163864(17) 0.87434(3) 0.01312(16) Uani 1 1 d . . . Co4 Co -0.47217(4) 0.069640(17) 0.84898(3) 0.01243(16) Uani 1 1 d . . . P11 P -0.25452(9) 0.07452(4) 0.83423(7) 0.0137(3) Uani 1 1 d . . . O11 O -0.2258(2) 0.11681(8) 0.85032(16) 0.0158(7) Uani 1 1 d . . . O12 O -0.2604(2) 0.06482(9) 0.75390(16) 0.0161(8) Uani 1 1 d . . . O13 O -0.3415(2) 0.06353(9) 0.86125(17) 0.0183(8) Uani 1 1 d . . . C11 C -0.1612(3) 0.04390(13) 0.8875(2) 0.0125(11) Uani 1 1 d . . . C12 C -0.0807(3) 0.03908(13) 0.8476(2) 0.0145(11) Uani 1 1 d . . . C13 C -0.0314(3) 0.00462(14) 0.8521(3) 0.0218(12) Uani 1 1 d . . . H13 H -0.0502 -0.0166 0.8766 0.026 Uiso 1 1 calc R . . C14 C 0.0459(4) 0.00124(15) 0.8207(3) 0.0293(14) Uani 1 1 d . . . H14 H 0.0780 -0.0222 0.8243 0.035 Uiso 1 1 calc R . . C15 C 0.0749(4) 0.03193(16) 0.7847(3) 0.0311(14) Uani 1 1 d . . . H15 H 0.1266 0.0296 0.7638 0.037 Uiso 1 1 calc R . . C16 C 0.0261(4) 0.06691(15) 0.7795(3) 0.0282(14) Uani 1 1 d . . . H16 H 0.0452 0.0881 0.7551 0.034 Uiso 1 1 calc R . . C17 C -0.0507(3) 0.07021(14) 0.8107(3) 0.0206(12) Uani 1 1 d . . . H17 H -0.0828 0.0937 0.8070 0.025 Uiso 1 1 calc R . . C18 C -0.1272(3) 0.06517(13) 0.9600(3) 0.0149(11) Uani 1 1 d . . . C19 C -0.0349(3) 0.07074(14) 0.9878(3) 0.0204(12) Uani 1 1 d . . . H19 H 0.0081 0.0614 0.9619 0.024 Uiso 1 1 calc R . . C20 C -0.0053(4) 0.08972(15) 1.0525(3) 0.0266(13) Uani 1 1 d . . . H20 H 0.0570 0.0933 1.0691 0.032 Uiso 1 1 calc R . . C21 C -0.0667(4) 0.10349(15) 1.0932(3) 0.0294(14) Uani 1 1 d . . . H21 H -0.0465 0.1163 1.1371 0.035 Uiso 1 1 calc R . . C22 C -0.1601(4) 0.09783(15) 1.0673(3) 0.0263(13) Uani 1 1 d . . . H22 H -0.2026 0.1069 1.0939 0.032 Uiso 1 1 calc R . . C23 C -0.1894(3) 0.07863(13) 1.0019(2) 0.0190(12) Uani 1 1 d . . . H23 H -0.2517 0.0746 0.9855 0.023 Uiso 1 1 calc R . . C24 C -0.2011(3) 0.00347(13) 0.9002(3) 0.0158(11) Uani 1 1 d . . . C25 C -0.1922(3) -0.01307(14) 0.9682(3) 0.0216(12) Uani 1 1 d . . . H25 H -0.1632 0.0009 1.0085 0.026 Uiso 1 1 calc R . . C26 C -0.2261(4) -0.05051(14) 0.9775(3) 0.0283(14) Uani 1 1 d . . . H26 H -0.2193 -0.0612 1.0238 0.034 Uiso 1 1 calc R . . C27 C -0.2690(4) -0.07135(15) 0.9192(3) 0.0315(15) Uani 1 1 d . . . H27 H -0.2920 -0.0961 0.9255 0.038 Uiso 1 1 calc R . . C28 C -0.2781(4) -0.05551(15) 0.8506(3) 0.0316(14) Uani 1 1 d . . . H28 H -0.3068 -0.0698 0.8106 0.038 Uiso 1 1 calc R . . C29 C -0.2447(3) -0.01839(14) 0.8406(3) 0.0210(12) Uani 1 1 d . . . H29 H -0.2512 -0.0080 0.7941 0.025 Uiso 1 1 calc R . . P51 P -0.35065(9) 0.19291(4) 0.72128(7) 0.0150(3) Uani 1 1 d . . . O51 O -0.3484(2) 0.14972(9) 0.70400(17) 0.0186(8) Uani 1 1 d . . . O52 O -0.4487(2) 0.20819(9) 0.70933(17) 0.0174(8) Uani 1 1 d . . . O53 O -0.2979(2) 0.20213(9) 0.79710(16) 0.0165(8) Uani 1 1 d . . . C51 C -0.2912(3) 0.22108(13) 0.6589(2) 0.0155(11) Uani 1 1 d . . . C52 C -0.3206(3) 0.20501(13) 0.5807(3) 0.0174(12) Uani 1 1 d . . . C53 C -0.4110(4) 0.19582(14) 0.5525(3) 0.0240(12) Uani 1 1 d . . . H53 H -0.4545 0.1983 0.5820 0.029 Uiso 1 1 calc R . . C54 C -0.4380(4) 0.18310(15) 0.4817(3) 0.0315(14) Uani 1 1 d . . . H54 H -0.4988 0.1765 0.4645 0.038 Uiso 1 1 calc R . . C55 C -0.3749(4) 0.18019(15) 0.4366(3) 0.0330(15) Uani 1 1 d . . . H55 H -0.3930 0.1720 0.3889 0.040 Uiso 1 1 calc R . . C56 C -0.2853(4) 0.18947(15) 0.4630(3) 0.0330(14) Uani 1 1 d . . . H56 H -0.2423 0.1874 0.4330 0.040 Uiso 1 1 calc R . . C57 C -0.2582(4) 0.20195(14) 0.5346(3) 0.0270(13) Uani 1 1 d . . . H57 H -0.1972 0.2083 0.5517 0.032 Uiso 1 1 calc R . . C58 C -0.1869(3) 0.21550(14) 0.6849(2) 0.0167(11) Uani 1 1 d . . . C59 C -0.1498(4) 0.17849(15) 0.6967(3) 0.0297(14) Uani 1 1 d . . . H59 H -0.1878 0.1567 0.6890 0.036 Uiso 1 1 calc R . . C60 C -0.0566(4) 0.17343(16) 0.7199(3) 0.0320(14) Uani 1 1 d . . . H60 H -0.0332 0.1482 0.7273 0.038 Uiso 1 1 calc R . . C61 C 0.0018(3) 0.20455(15) 0.7323(3) 0.0231(13) Uani 1 1 d . . . H61 H 0.0642 0.2009 0.7481 0.028 Uiso 1 1 calc R . . C62 C -0.0347(3) 0.24164(15) 0.7206(3) 0.0228(12) Uani 1 1 d . . . H62 H 0.0037 0.2633 0.7283 0.027 Uiso 1 1 calc R . . C63 C -0.1274(3) 0.24700(14) 0.6976(2) 0.0165(11) Uani 1 1 d . . . H63 H -0.1505 0.2723 0.6905 0.020 Uiso 1 1 calc R . . C64 C -0.3150(3) 0.26517(13) 0.6613(3) 0.0157(11) Uani 1 1 d . . . C65 C -0.3105(3) 0.28900(14) 0.6019(3) 0.0185(12) Uani 1 1 d . . . H65 H -0.2983 0.2779 0.5595 0.022 Uiso 1 1 calc R . . C66 C -0.3239(3) 0.32918(14) 0.6050(3) 0.0213(12) Uani 1 1 d . . . H66 H -0.3207 0.3447 0.5648 0.026 Uiso 1 1 calc R . . C67 C -0.3421(3) 0.34622(14) 0.6676(3) 0.0231(12) Uani 1 1 d . . . H67 H -0.3506 0.3731 0.6700 0.028 Uiso 1 1 calc R . . C68 C -0.3475(4) 0.32282(14) 0.7263(3) 0.0236(13) Uani 1 1 d . . . H68 H -0.3599 0.3340 0.7686 0.028 Uiso 1 1 calc R . . C69 C -0.3349(3) 0.28296(14) 0.7231(3) 0.0209(12) Uani 1 1 d . . . H69 H -0.3398 0.2676 0.7632 0.025 Uiso 1 1 calc R . . P101 P -0.48833(9) 0.15181(4) 0.90244(7) 0.0145(3) Uani 1 1 d . . . O101 O -0.5331(2) 0.16316(9) 0.82649(16) 0.0194(8) Uani 1 1 d . . . O102 O -0.3884(2) 0.16360(9) 0.92221(17) 0.0181(8) Uani 1 1 d . . . O103 O -0.5012(2) 0.10853(9) 0.91791(16) 0.0162(8) Uani 1 1 d . . . C101 C -0.5495(3) 0.18053(13) 0.9631(2) 0.0134(11) Uani 1 1 d . . . C102 C -0.6536(3) 0.17619(13) 0.9344(2) 0.0135(11) Uani 1 1 d . . . C103 C -0.6925(3) 0.13914(14) 0.9210(2) 0.0183(12) Uani 1 1 d . . . H103 H -0.6555 0.1171 0.9288 0.022 Uiso 1 1 calc R . . C104 C -0.7862(4) 0.13471(15) 0.8959(3) 0.0250(13) Uani 1 1 d . . . H104 H -0.8107 0.1098 0.8865 0.030 Uiso 1 1 calc R . . C105 C -0.8425(3) 0.16686(15) 0.8851(3) 0.0217(12) Uani 1 1 d . . . H105 H -0.9051 0.1638 0.8691 0.026 Uiso 1 1 calc R . . C106 C -0.8056(3) 0.20362(15) 0.8984(3) 0.0215(12) Uani 1 1 d . . . H106 H -0.8431 0.2256 0.8914 0.026 Uiso 1 1 calc R . . C107 C -0.7119(3) 0.20782(14) 0.9221(2) 0.0186(12) Uani 1 1 d . . . H107 H -0.6877 0.2329 0.9300 0.022 Uiso 1 1 calc R . . C108 C -0.5224(3) 0.22453(13) 0.9632(2) 0.0159(11) Uani 1 1 d . . . C109 C -0.5348(3) 0.24800(14) 1.0199(3) 0.0172(11) Uani 1 1 d . . . H109 H -0.5539 0.2367 1.0597 0.021 Uiso 1 1 calc R . . C110 C -0.5200(3) 0.28826(14) 1.0199(3) 0.0224(12) Uani 1 1 d . . . H110 H -0.5302 0.3035 1.0586 0.027 Uiso 1 1 calc R . . C111 C -0.4896(4) 0.30530(14) 0.9615(3) 0.0262(13) Uani 1 1 d . . . H111 H -0.4792 0.3321 0.9608 0.031 Uiso 1 1 calc R . . C112 C -0.4751(4) 0.28229(14) 0.9049(3) 0.0242(13) Uani 1 1 d . . . H112 H -0.4542 0.2936 0.8659 0.029 Uiso 1 1 calc R . . C113 C -0.4912(3) 0.24229(14) 0.9051(3) 0.0198(12) Uani 1 1 d . . . H113 H -0.4813 0.2271 0.8662 0.024 Uiso 1 1 calc R . . C114 C -0.5241(3) 0.16506(13) 1.0415(2) 0.0142(11) Uani 1 1 d . . . C115 C -0.4334(3) 0.15859(13) 1.0740(3) 0.0194(12) Uani 1 1 d . . . H115 H -0.3879 0.1617 1.0467 0.023 Uiso 1 1 calc R . . C116 C -0.4092(4) 0.14758(14) 1.1461(3) 0.0250(13) Uani 1 1 d . . . H116 H -0.3480 0.1435 1.1664 0.030 Uiso 1 1 calc R . . C117 C -0.4761(4) 0.14250(14) 1.1883(3) 0.0229(13) Uani 1 1 d . . . H117 H -0.4605 0.1349 1.2366 0.028 Uiso 1 1 calc R . . C118 C -0.5661(4) 0.14902(14) 1.1566(3) 0.0207(12) Uani 1 1 d . . . H118 H -0.6117 0.1458 1.1839 0.025 Uiso 1 1 calc R . . C119 C -0.5893(3) 0.16011(13) 1.0854(2) 0.0173(11) Uani 1 1 d . . . H119 H -0.6505 0.1645 1.0657 0.021 Uiso 1 1 calc R . . P151 P -0.54713(9) 0.08582(4) 0.67465(7) 0.0147(3) Uani 1 1 d . . . O151 O -0.4611(2) 0.07150(9) 0.64979(16) 0.0184(8) Uiso 1 1 d . . . O152 O -0.5666(2) 0.12868(9) 0.65588(16) 0.0179(8) Uani 1 1 d . . . O153 O -0.5457(2) 0.07801(9) 0.75402(17) 0.0193(8) Uani 1 1 d . . . C151 C -0.6455(3) 0.05759(13) 0.6215(2) 0.0128(11) Uani 1 1 d . . . C152 C -0.6523(3) 0.01772(13) 0.6599(2) 0.0148(11) Uani 1 1 d . . . C153 C -0.7359(3) 0.00232(14) 0.6689(2) 0.0189(12) Uani 1 1 d . . . H153 H -0.7891 0.0161 0.6510 0.023 Uiso 1 1 calc R . . C154 C -0.7423(4) -0.03274(14) 0.7036(3) 0.0228(13) Uani 1 1 d . . . H154 H -0.7991 -0.0423 0.7089 0.027 Uiso 1 1 calc R . . C155 C -0.6643(4) -0.05370(14) 0.7305(3) 0.0222(13) Uani 1 1 d . . . H155 H -0.6682 -0.0773 0.7545 0.027 Uiso 1 1 calc R . . C156 C -0.5798(4) -0.03942(14) 0.7217(3) 0.0219(12) Uani 1 1 d . . . H156 H -0.5269 -0.0535 0.7395 0.026 Uiso 1 1 calc R . . C157 C -0.5743(3) -0.00429(13) 0.6864(3) 0.0194(12) Uani 1 1 d . . . H157 H -0.5175 0.0049 0.6802 0.023 Uiso 1 1 calc R . . C158 C -0.6268(3) 0.05264(13) 0.5442(2) 0.0136(11) Uani 1 1 d . . . C159 C -0.6236(3) 0.01644(14) 0.5119(3) 0.0197(12) Uani 1 1 d . . . H159 H -0.6309 -0.0061 0.5380 0.024 Uiso 1 1 calc R . . C160 C -0.6095(4) 0.01311(16) 0.4406(3) 0.0275(13) Uani 1 1 d . . . H160 H -0.6060 -0.0115 0.4203 0.033 Uiso 1 1 calc R . . C161 C -0.6009(4) 0.04581(15) 0.4007(3) 0.0261(13) Uani 1 1 d . . . H161 H -0.5941 0.0437 0.3526 0.031 Uiso 1 1 calc R . . C162 C -0.6027(4) 0.08225(15) 0.4328(3) 0.0304(14) Uani 1 1 d . . . H162 H -0.5950 0.1046 0.4065 0.037 Uiso 1 1 calc R . . C163 C -0.6156(4) 0.08563(14) 0.5033(3) 0.0226(12) Uani 1 1 d . . . H163 H -0.6169 0.1103 0.5239 0.027 Uiso 1 1 calc R . . C164 C -0.7345(3) 0.08084(13) 0.6201(2) 0.0146(11) Uani 1 1 d . . . C165 C -0.8025(3) 0.08107(14) 0.5581(3) 0.0208(12) Uani 1 1 d . . . H165 H -0.7928 0.0678 0.5169 0.025 Uiso 1 1 calc R . . C166 C -0.8843(4) 0.10079(15) 0.5565(3) 0.0286(14) Uani 1 1 d . . . H166 H -0.9292 0.1005 0.5149 0.034 Uiso 1 1 calc R . . C167 C -0.8984(4) 0.12074(15) 0.6168(3) 0.0272(13) Uani 1 1 d . . . H167 H -0.9527 0.1344 0.6158 0.033 Uiso 1 1 calc R . . C168 C -0.8324(3) 0.12058(14) 0.6788(3) 0.0226(13) Uani 1 1 d . . . H168 H -0.8423 0.1342 0.7196 0.027 Uiso 1 1 calc R . . C169 C -0.7521(3) 0.10047(13) 0.6809(3) 0.0173(11) Uani 1 1 d . . . H169 H -0.7088 0.1000 0.7236 0.021 Uiso 1 1 calc R . . N181 N -0.2779(3) 0.08735(11) 0.5943(2) 0.0208(10) Uani 1 1 d . . . C181 C -0.1880(4) 0.08011(17) 0.6049(3) 0.0353(15) Uani 1 1 d . . . H181 H -0.1552 0.0789 0.6521 0.042 Uiso 1 1 calc R . . C182 C -0.1424(4) 0.07439(19) 0.5481(4) 0.0517(19) Uani 1 1 d . . . H182 H -0.0799 0.0695 0.5568 0.062 Uiso 1 1 calc R . . C183 C -0.1917(5) 0.07607(18) 0.4784(3) 0.0479(19) Uani 1 1 d . . . H183 H -0.1624 0.0727 0.4391 0.057 Uiso 1 1 calc R . . C184 C -0.2832(5) 0.08272(16) 0.4672(3) 0.0378(16) Uani 1 1 d . . . H184 H -0.3175 0.0834 0.4204 0.045 Uiso 1 1 calc R . . C185 C -0.3241(4) 0.08848(14) 0.5262(3) 0.0268(13) Uani 1 1 d . . . H185 H -0.3866 0.0934 0.5183 0.032 Uiso 1 1 calc R . . N191 N -0.1841(3) 0.18578(11) 0.9538(2) 0.0170(9) Uani 1 1 d . . . C191 C -0.2011(4) 0.20109(14) 1.0157(3) 0.0219(12) Uani 1 1 d . . . H191 H -0.2614 0.2029 1.0221 0.026 Uiso 1 1 calc R . . C192 C -0.1331(4) 0.21415(14) 1.0701(3) 0.0245(13) Uani 1 1 d . . . H192 H -0.1473 0.2242 1.1127 0.029 Uiso 1 1 calc R . . C193 C -0.0435(4) 0.21219(15) 1.0608(3) 0.0279(13) Uani 1 1 d . . . H193 H 0.0039 0.2211 1.0966 0.033 Uiso 1 1 calc R . . C194 C -0.0262(4) 0.19663(17) 0.9966(3) 0.0329(14) Uani 1 1 d . . . H194 H 0.0334 0.1952 0.9884 0.039 Uiso 1 1 calc R . . C195 C -0.0970(4) 0.18347(15) 0.9456(3) 0.0270(13) Uani 1 1 d . . . H195 H -0.0843 0.1724 0.9034 0.032 Uiso 1 1 calc R . . N201 N -0.6633(3) 0.20197(11) 0.6950(2) 0.0152(9) Uani 1 1 d . . . C201 C -0.7148(3) 0.19703(14) 0.6294(3) 0.0185(12) Uani 1 1 d . . . H201 H -0.6967 0.1786 0.5985 0.022 Uiso 1 1 calc R . . C202 C -0.7936(4) 0.21801(14) 0.6052(3) 0.0241(13) Uani 1 1 d . . . H202 H -0.8273 0.2140 0.5588 0.029 Uiso 1 1 calc R . . C203 C -0.8219(4) 0.24526(15) 0.6514(3) 0.0265(13) Uani 1 1 d . . . H203 H -0.8751 0.2597 0.6369 0.032 Uiso 1 1 calc R . . C204 C -0.7689(4) 0.25031(15) 0.7193(3) 0.0282(14) Uani 1 1 d . . . H204 H -0.7860 0.2684 0.7513 0.034 Uiso 1 1 calc R . . C205 C -0.6907(3) 0.22843(14) 0.7397(3) 0.0218(12) Uani 1 1 d . . . H205 H -0.6558 0.2320 0.7857 0.026 Uiso 1 1 calc R . . N211 N -0.5213(3) 0.01852(11) 0.8827(2) 0.0147(9) Uani 1 1 d . . . C211 C -0.4656(3) -0.01093(13) 0.9117(2) 0.0160(11) Uani 1 1 d . . . H211 H -0.4030 -0.0084 0.9140 0.019 Uiso 1 1 calc R . . C212 C -0.4982(4) -0.04444(13) 0.9380(2) 0.0191(12) Uani 1 1 d . . . H212 H -0.4580 -0.0641 0.9577 0.023 Uiso 1 1 calc R . . C213 C -0.5903(4) -0.04873(14) 0.9350(3) 0.0231(13) Uani 1 1 d . . . H213 H -0.6134 -0.0713 0.9526 0.028 Uiso 1 1 calc R . . C214 C -0.6481(4) -0.01894(14) 0.9054(3) 0.0238(13) Uani 1 1 d . . . H214 H -0.7109 -0.0210 0.9033 0.029 Uiso 1 1 calc R . . C215 C -0.6113(3) 0.01389(14) 0.8790(2) 0.0193(12) Uani 1 1 d . . . H215 H -0.6506 0.0336 0.8579 0.023 Uiso 1 1 calc R . . C1S C 0.1356(6) 0.0215(2) 0.3453(4) 0.079(2) Uiso 1 1 d . . . Cl1S Cl 0.0430(2) 0.02273(8) 0.39378(16) 0.1214(10) Uiso 1 1 d . . . Cl2S Cl 0.1538(2) 0.06896(8) 0.31329(16) 0.1219(10) Uiso 1 1 d . . . C2S C 0.3475(4) 0.22010(17) 0.3727(3) 0.0376(15) Uiso 1 1 d . . . Cl3S Cl 0.3891(3) 0.18111(8) 0.32546(12) 0.0307(7) Uiso 0.828(14) 1 d PU A 1 Cl4S Cl 0.27323(19) 0.20524(15) 0.42718(12) 0.0564(10) Uiso 0.828(14) 1 d PU A 1 Cl4A Cl 0.2615(9) 0.1874(7) 0.4274(6) 0.056(5) Uiso 0.172(14) 1 d PU A 2 Cl3A Cl 0.3659(11) 0.1753(4) 0.3279(5) 0.022(3) Uiso 0.172(14) 1 d PU A 2 C3S C -0.1225(10) 0.1595(7) 0.2668(15) 0.086(8) Uiso 0.38 1 d PD B 1 Cl5S Cl -0.2233(2) 0.14836(9) 0.30531(17) 0.0183(7) Uiso 0.38 1 d PDU B 1 Cl6S Cl -0.0406(3) 0.12168(14) 0.2985(3) 0.0397(11) Uiso 0.38 1 d PDU B 1 C3A C -0.1579(12) 0.1328(6) 0.3301(11) 0.087(7) Uiso 0.38 1 d PD C 2 Cl5A Cl -0.1568(10) 0.1651(5) 0.2560(9) 0.252(7) Uiso 0.38 1 d PDU C 2 Cl6A Cl -0.0429(6) 0.1122(3) 0.3249(5) 0.125(3) Uiso 0.38 1 d PDU C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0111(4) 0.0150(4) 0.0160(4) 0.0001(3) 0.0027(3) -0.0003(3) Co3 0.0105(4) 0.0118(3) 0.0158(4) 0.0006(3) 0.0033(3) -0.0003(3) Co2 0.0103(4) 0.0118(3) 0.0176(4) 0.0010(3) 0.0036(3) 0.0003(3) Co4 0.0096(4) 0.0120(3) 0.0160(4) -0.0004(3) 0.0031(3) 0.0004(3) P11 0.0100(7) 0.0137(7) 0.0171(7) 0.0001(5) 0.0020(6) 0.0026(5) O11 0.0140(19) 0.0139(18) 0.0195(19) -0.0007(14) 0.0035(15) 0.0022(14) O12 0.0151(19) 0.0175(18) 0.0153(18) -0.0003(14) 0.0020(15) 0.0038(15) O13 0.0120(19) 0.0196(19) 0.024(2) -0.0008(14) 0.0054(16) 0.0018(15) C11 0.012(3) 0.010(3) 0.016(3) -0.001(2) 0.003(2) 0.001(2) C12 0.011(3) 0.018(3) 0.013(3) 0.000(2) 0.000(2) 0.001(2) C13 0.015(3) 0.019(3) 0.033(3) 0.001(2) 0.009(2) 0.002(2) C14 0.021(3) 0.024(3) 0.045(4) 0.008(3) 0.013(3) 0.008(3) C15 0.020(3) 0.036(4) 0.042(4) 0.002(3) 0.018(3) 0.007(3) C16 0.022(3) 0.029(3) 0.038(3) 0.010(3) 0.016(3) 0.001(3) C17 0.017(3) 0.018(3) 0.027(3) 0.005(2) 0.005(2) 0.004(2) C18 0.015(3) 0.008(2) 0.021(3) 0.006(2) 0.002(2) 0.000(2) C19 0.018(3) 0.017(3) 0.025(3) 0.003(2) 0.001(2) 0.001(2) C20 0.019(3) 0.029(3) 0.029(3) -0.001(3) -0.004(3) -0.006(3) C21 0.037(4) 0.024(3) 0.023(3) -0.005(2) -0.003(3) -0.002(3) C22 0.032(4) 0.025(3) 0.023(3) 0.000(2) 0.007(3) 0.005(3) C23 0.016(3) 0.020(3) 0.020(3) 0.001(2) 0.002(2) 0.002(2) C24 0.010(3) 0.013(3) 0.026(3) 0.002(2) 0.006(2) 0.002(2) C25 0.015(3) 0.022(3) 0.029(3) 0.004(2) 0.007(2) 0.004(2) C26 0.028(3) 0.017(3) 0.044(4) 0.011(3) 0.016(3) 0.003(3) C27 0.024(3) 0.012(3) 0.064(4) 0.007(3) 0.021(3) 0.005(2) C28 0.020(3) 0.014(3) 0.060(4) -0.009(3) 0.007(3) 0.000(2) C29 0.013(3) 0.017(3) 0.034(3) -0.003(2) 0.008(2) 0.002(2) P51 0.0113(7) 0.0141(7) 0.0195(7) 0.0044(5) 0.0026(6) -0.0011(5) O51 0.0138(19) 0.0149(18) 0.026(2) 0.0022(15) 0.0001(16) -0.0030(15) O52 0.0126(19) 0.0161(18) 0.0241(19) 0.0042(14) 0.0045(16) -0.0007(15) O53 0.0170(19) 0.0147(18) 0.0183(19) 0.0023(14) 0.0045(15) -0.0016(15) C51 0.011(3) 0.016(3) 0.020(3) 0.004(2) 0.004(2) 0.000(2) C52 0.020(3) 0.009(3) 0.024(3) 0.005(2) 0.006(2) 0.001(2) C53 0.021(3) 0.029(3) 0.022(3) 0.002(2) 0.002(3) -0.003(2) C54 0.027(3) 0.035(3) 0.029(3) 0.006(3) -0.005(3) 0.000(3) C55 0.050(4) 0.028(3) 0.018(3) -0.004(2) 0.001(3) -0.005(3) C56 0.041(4) 0.027(3) 0.033(4) -0.004(3) 0.014(3) -0.005(3) C57 0.023(3) 0.026(3) 0.034(3) -0.005(2) 0.009(3) -0.006(3) C58 0.012(3) 0.021(3) 0.019(3) 0.004(2) 0.007(2) 0.001(2) C59 0.012(3) 0.017(3) 0.063(4) 0.008(3) 0.013(3) 0.001(2) C60 0.020(3) 0.021(3) 0.058(4) 0.017(3) 0.017(3) 0.010(3) C61 0.012(3) 0.033(3) 0.024(3) 0.010(2) 0.003(2) 0.004(3) C62 0.017(3) 0.028(3) 0.023(3) 0.000(2) 0.002(2) -0.003(2) C63 0.014(3) 0.017(3) 0.019(3) -0.001(2) 0.004(2) 0.002(2) C64 0.003(3) 0.018(3) 0.023(3) 0.004(2) -0.004(2) -0.002(2) C65 0.009(3) 0.021(3) 0.023(3) 0.006(2) 0.000(2) 0.002(2) C66 0.013(3) 0.018(3) 0.032(3) 0.015(2) 0.002(2) -0.001(2) C67 0.014(3) 0.015(3) 0.039(3) 0.002(2) 0.002(3) 0.001(2) C68 0.027(3) 0.017(3) 0.028(3) 0.002(2) 0.006(3) -0.001(2) C69 0.019(3) 0.018(3) 0.026(3) 0.005(2) 0.005(2) -0.003(2) P101 0.0149(7) 0.0130(7) 0.0172(7) -0.0021(5) 0.0070(6) -0.0009(5) O101 0.026(2) 0.0164(19) 0.0173(18) -0.0016(14) 0.0083(16) -0.0046(16) O102 0.0132(19) 0.0165(18) 0.027(2) -0.0025(14) 0.0090(16) -0.0025(15) O103 0.019(2) 0.0134(18) 0.0181(18) -0.0008(14) 0.0073(16) -0.0007(15) C101 0.012(3) 0.014(3) 0.016(3) -0.001(2) 0.006(2) -0.002(2) C102 0.016(3) 0.016(3) 0.010(3) 0.001(2) 0.006(2) 0.001(2) C103 0.016(3) 0.021(3) 0.018(3) 0.003(2) 0.003(2) 0.000(2) C104 0.021(3) 0.028(3) 0.024(3) 0.002(2) -0.001(3) -0.011(3) C105 0.010(3) 0.034(3) 0.020(3) 0.005(2) -0.001(2) -0.002(3) C106 0.015(3) 0.027(3) 0.022(3) -0.001(2) 0.003(2) 0.003(2) C107 0.020(3) 0.018(3) 0.018(3) -0.003(2) 0.003(2) -0.003(2) C108 0.011(3) 0.017(3) 0.019(3) 0.001(2) 0.001(2) 0.002(2) C109 0.012(3) 0.019(3) 0.021(3) 0.000(2) 0.004(2) -0.002(2) C110 0.020(3) 0.022(3) 0.025(3) -0.006(2) 0.004(2) -0.001(2) C111 0.029(3) 0.009(3) 0.039(3) 0.000(2) 0.003(3) -0.005(2) C112 0.026(3) 0.016(3) 0.031(3) 0.004(2) 0.006(3) -0.004(2) C113 0.021(3) 0.017(3) 0.022(3) -0.003(2) 0.005(2) -0.002(2) C114 0.019(3) 0.007(2) 0.016(3) -0.0013(19) 0.002(2) -0.001(2) C115 0.018(3) 0.018(3) 0.022(3) 0.003(2) 0.004(2) -0.001(2) C116 0.021(3) 0.024(3) 0.026(3) -0.002(2) -0.004(3) 0.004(2) C117 0.037(4) 0.020(3) 0.011(3) 0.001(2) 0.003(3) 0.004(3) C118 0.024(3) 0.020(3) 0.019(3) -0.004(2) 0.008(3) -0.004(2) C119 0.015(3) 0.016(3) 0.021(3) -0.003(2) 0.005(2) 0.000(2) P151 0.0116(7) 0.0138(7) 0.0177(7) -0.0021(5) 0.0003(6) 0.0002(5) O152 0.0164(19) 0.0157(18) 0.0205(19) -0.0012(14) 0.0011(16) -0.0015(15) O153 0.019(2) 0.0180(19) 0.0199(19) -0.0031(14) 0.0004(16) 0.0030(15) C151 0.011(3) 0.013(3) 0.015(3) 0.001(2) 0.004(2) 0.004(2) C152 0.016(3) 0.013(3) 0.015(3) -0.003(2) 0.003(2) 0.002(2) C153 0.019(3) 0.020(3) 0.018(3) -0.002(2) 0.005(2) 0.004(2) C154 0.025(3) 0.021(3) 0.025(3) 0.000(2) 0.012(3) -0.006(2) C155 0.037(4) 0.014(3) 0.018(3) 0.002(2) 0.010(3) 0.000(3) C156 0.025(3) 0.018(3) 0.021(3) 0.001(2) 0.002(2) 0.006(2) C157 0.019(3) 0.012(3) 0.027(3) -0.003(2) 0.003(2) -0.002(2) C158 0.008(3) 0.017(3) 0.015(3) 0.001(2) -0.001(2) 0.002(2) C159 0.021(3) 0.018(3) 0.021(3) 0.001(2) 0.003(2) -0.001(2) C160 0.032(4) 0.027(3) 0.024(3) -0.005(2) 0.006(3) 0.006(3) C161 0.033(4) 0.028(3) 0.020(3) 0.001(2) 0.012(3) 0.004(3) C162 0.042(4) 0.023(3) 0.029(3) 0.004(2) 0.014(3) -0.004(3) C163 0.030(3) 0.017(3) 0.021(3) -0.003(2) 0.005(3) -0.004(2) C164 0.011(3) 0.011(3) 0.021(3) 0.002(2) 0.002(2) 0.001(2) C165 0.018(3) 0.021(3) 0.023(3) 0.004(2) 0.002(2) 0.003(2) C166 0.016(3) 0.036(3) 0.033(3) 0.010(3) 0.004(3) 0.005(3) C167 0.016(3) 0.026(3) 0.043(4) 0.012(3) 0.014(3) 0.008(2) C168 0.021(3) 0.015(3) 0.035(3) -0.001(2) 0.016(3) -0.001(2) C169 0.015(3) 0.015(3) 0.023(3) 0.002(2) 0.007(2) -0.002(2) N181 0.023(3) 0.019(2) 0.022(3) -0.0031(18) 0.008(2) -0.006(2) C181 0.020(3) 0.056(4) 0.032(3) -0.012(3) 0.010(3) -0.007(3) C182 0.029(4) 0.078(5) 0.057(5) -0.030(4) 0.031(4) -0.018(4) C183 0.061(5) 0.056(4) 0.036(4) -0.019(3) 0.033(4) -0.023(4) C184 0.058(5) 0.036(4) 0.021(3) -0.005(3) 0.012(3) -0.012(3) C185 0.032(3) 0.024(3) 0.025(3) -0.002(2) 0.006(3) -0.001(3) N191 0.013(2) 0.016(2) 0.022(2) 0.0030(18) 0.0026(19) 0.0013(18) C191 0.015(3) 0.021(3) 0.030(3) -0.007(2) 0.005(3) 0.001(2) C192 0.020(3) 0.025(3) 0.027(3) -0.010(2) 0.003(3) 0.004(2) C193 0.021(3) 0.028(3) 0.030(3) -0.006(2) -0.005(3) -0.001(3) C194 0.010(3) 0.053(4) 0.035(4) -0.011(3) 0.003(3) -0.004(3) C195 0.018(3) 0.040(4) 0.024(3) -0.008(2) 0.007(3) 0.001(3) N201 0.013(2) 0.014(2) 0.019(2) 0.0039(17) 0.005(2) -0.0019(18) C201 0.017(3) 0.016(3) 0.022(3) 0.001(2) 0.003(2) 0.002(2) C202 0.019(3) 0.027(3) 0.025(3) 0.006(2) 0.002(3) -0.003(3) C203 0.016(3) 0.025(3) 0.039(4) 0.012(3) 0.007(3) 0.005(2) C204 0.024(3) 0.029(3) 0.034(4) -0.003(3) 0.011(3) 0.011(3) C205 0.020(3) 0.024(3) 0.022(3) 0.000(2) 0.005(2) 0.000(2) N211 0.011(2) 0.018(2) 0.016(2) -0.0012(17) 0.0044(18) -0.0015(18) C211 0.013(3) 0.016(3) 0.019(3) -0.004(2) 0.003(2) 0.001(2) C212 0.025(3) 0.014(3) 0.019(3) 0.003(2) 0.008(2) 0.005(2) C213 0.033(4) 0.016(3) 0.024(3) 0.001(2) 0.013(3) -0.005(3) C214 0.019(3) 0.028(3) 0.026(3) -0.004(2) 0.008(3) -0.006(3) C215 0.018(3) 0.021(3) 0.019(3) 0.000(2) 0.004(2) 0.000(2) _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 O51 1.935(3) . ? Co1 O151 1.935(3) . ? Co1 O12 1.948(3) . ? Co1 N181 2.040(4) . ? Co3 O101 1.918(3) . ? Co3 O152 1.932(3) . ? Co3 O52 1.950(3) . ? Co3 N201 2.049(4) . ? Co2 O11 1.924(3) . ? Co2 O102 1.929(3) . ? Co2 O53 1.935(3) . ? Co2 N191 2.046(4) . ? Co4 O13 1.928(3) . ? Co4 O153 1.931(3) . ? Co4 O103 1.958(3) . ? Co4 N211 2.040(4) . ? P11 O11 1.522(3) . ? P11 O13 1.524(3) . ? P11 O12 1.530(3) . ? P11 C11 1.873(5) . ? C11 C12 1.537(6) . ? C11 C24 1.540(6) . ? C11 C18 1.543(6) . ? C12 C13 1.382(6) . ? C12 C17 1.387(6) . ? C13 C14 1.393(7) . ? C14 C15 1.361(7) . ? C15 C16 1.393(7) . ? C16 C17 1.383(7) . ? C18 C19 1.388(7) . ? C18 C23 1.400(6) . ? C19 C20 1.375(7) . ? C20 C21 1.380(7) . ? C21 C22 1.398(7) . ? C22 C23 1.389(7) . ? C24 C25 1.379(6) . ? C24 C29 1.401(7) . ? C25 C26 1.398(7) . ? C26 C27 1.361(8) . ? C27 C28 1.380(8) . ? C28 C29 1.388(7) . ? P51 O51 1.513(3) . ? P51 O53 1.525(3) . ? P51 O52 1.527(3) . ? P51 C51 1.863(5) . ? C51 C58 1.550(7) . ? C51 C64 1.551(6) . ? C51 C52 1.552(7) . ? C52 C57 1.387(7) . ? C52 C53 1.387(7) . ? C53 C54 1.384(7) . ? C54 C55 1.381(7) . ? C55 C56 1.371(8) . ? C56 C57 1.395(7) . ? C58 C59 1.382(7) . ? C58 C63 1.387(7) . ? C59 C60 1.385(7) . ? C60 C61 1.366(7) . ? C61 C62 1.381(7) . ? C62 C63 1.380(7) . ? C64 C69 1.390(6) . ? C64 C65 1.393(6) . ? C65 C66 1.391(6) . ? C66 C67 1.383(7) . ? C67 C68 1.376(7) . ? C68 C69 1.378(6) . ? P101 O101 1.507(3) . ? P101 O102 1.520(3) . ? P101 O103 1.527(3) . ? P101 C101 1.865(4) . ? C101 C114 1.542(6) . ? C101 C102 1.550(7) . ? C101 C108 1.557(6) . ? C102 C107 1.379(6) . ? C102 C103 1.396(6) . ? C103 C104 1.394(7) . ? C104 C105 1.375(7) . ? C105 C106 1.376(7) . ? C106 C107 1.390(7) . ? C108 C109 1.373(6) . ? C108 C113 1.401(6) . ? C109 C110 1.394(7) . ? C110 C111 1.390(7) . ? C111 C112 1.371(7) . ? C112 C113 1.388(6) . ? C114 C115 1.392(7) . ? C114 C119 1.396(6) . ? C115 C116 1.385(7) . ? C116 C117 1.395(7) . ? C117 C118 1.379(7) . ? C118 C119 1.369(6) . ? P151 O153 1.510(3) . ? P151 O152 1.522(3) . ? P151 O151 1.524(3) . ? P151 C151 1.877(5) . ? C151 C158 1.536(6) . ? C151 C164 1.541(6) . ? C151 C152 1.554(6) . ? C152 C153 1.391(7) . ? C152 C157 1.395(7) . ? C153 C154 1.376(7) . ? C154 C155 1.378(7) . ? C155 C156 1.388(7) . ? C156 C157 1.381(7) . ? C158 C159 1.383(6) . ? C158 C163 1.392(6) . ? C159 C160 1.397(7) . ? C160 C161 1.365(7) . ? C161 C162 1.386(7) . ? C162 C163 1.378(7) . ? C164 C169 1.390(6) . ? C164 C165 1.393(7) . ? C165 C166 1.388(7) . ? C166 C167 1.370(7) . ? C167 C168 1.377(7) . ? C168 C169 1.375(7) . ? N181 C185 1.334(6) . ? N181 C181 1.339(7) . ? C181 C182 1.379(7) . ? C182 C183 1.377(9) . ? C183 C184 1.359(9) . ? C184 C185 1.374(7) . ? N191 C195 1.337(6) . ? N191 C191 1.340(6) . ? C191 C192 1.371(7) . ? C192 C193 1.380(7) . ? C193 C194 1.383(7) . ? C194 C195 1.362(7) . ? N201 C201 1.335(6) . ? N201 C205 1.348(6) . ? C201 C202 1.377(7) . ? C202 C203 1.390(7) . ? C203 C204 1.380(7) . ? C204 C205 1.376(7) . ? N211 C215 1.339(6) . ? N211 C211 1.352(6) . ? C211 C212 1.371(6) . ? C212 C213 1.370(7) . ? C213 C214 1.382(7) . ? C214 C215 1.381(7) . ? C1S Cl2S 1.768(8) . ? C1S Cl1S 1.788(8) . ? C2S Cl4S 1.717(6) . ? C2S Cl3S 1.775(6) . ? C2S Cl3A 1.794(11) . ? C2S Cl4A 2.11(2) . ? C3S Cl6S 1.803(13) . ? C3S Cl5S 1.824(13) . ? C3A Cl5A 1.779(13) . ? C3A Cl6A 1.871(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O51 Co1 O151 112.58(13) . . ? O51 Co1 O12 113.64(13) . . ? O151 Co1 O12 114.15(13) . . ? O51 Co1 N181 110.71(14) . . ? O151 Co1 N181 104.49(15) . . ? O12 Co1 N181 100.08(15) . . ? O101 Co3 O152 121.56(13) . . ? O101 Co3 O52 108.17(13) . . ? O152 Co3 O52 115.80(13) . . ? O101 Co3 N201 104.36(14) . . ? O152 Co3 N201 99.84(15) . . ? O52 Co3 N201 104.58(14) . . ? O11 Co2 O102 122.97(13) . . ? O11 Co2 O53 112.18(13) . . ? O102 Co2 O53 111.87(13) . . ? O11 Co2 N191 100.09(14) . . ? O102 Co2 N191 101.66(14) . . ? O53 Co2 N191 104.95(14) . . ? O13 Co4 O153 120.82(13) . . ? O13 Co4 O103 109.67(13) . . ? O153 Co4 O103 110.61(13) . . ? O13 Co4 N211 106.41(14) . . ? O153 Co4 N211 103.82(14) . . ? O103 Co4 N211 103.92(14) . . ? O11 P11 O13 113.15(18) . . ? O11 P11 O12 111.33(17) . . ? O13 P11 O12 112.21(19) . . ? O11 P11 C11 105.77(19) . . ? O13 P11 C11 106.08(19) . . ? O12 P11 C11 107.80(19) . . ? P11 O11 Co2 135.8(2) . . ? P11 O12 Co1 119.80(18) . . ? P11 O13 Co4 146.7(2) . . ? C12 C11 C24 109.7(4) . . ? C12 C11 C18 108.8(4) . . ? C24 C11 C18 111.1(4) . . ? C12 C11 P11 111.6(3) . . ? C24 C11 P11 108.3(3) . . ? C18 C11 P11 107.2(3) . . ? C13 C12 C17 117.9(4) . . ? C13 C12 C11 121.0(4) . . ? C17 C12 C11 120.9(4) . . ? C12 C13 C14 121.0(5) . . ? C15 C14 C13 120.7(5) . . ? C14 C15 C16 119.1(5) . . ? C17 C16 C15 120.2(5) . . ? C16 C17 C12 121.1(5) . . ? C19 C18 C23 117.2(4) . . ? C19 C18 C11 122.4(4) . . ? C23 C18 C11 120.4(4) . . ? C20 C19 C18 121.9(5) . . ? C19 C20 C21 120.9(5) . . ? C20 C21 C22 118.6(5) . . ? C23 C22 C21 120.1(5) . . ? C22 C23 C18 121.3(5) . . ? C25 C24 C29 118.1(5) . . ? C25 C24 C11 122.5(4) . . ? C29 C24 C11 119.3(4) . . ? C24 C25 C26 121.1(5) . . ? C27 C26 C25 120.3(5) . . ? C26 C27 C28 119.7(5) . . ? C27 C28 C29 120.6(5) . . ? C28 C29 C24 120.3(5) . . ? O51 P51 O53 111.92(18) . . ? O51 P51 O52 111.15(18) . . ? O53 P51 O52 112.26(18) . . ? O51 P51 C51 109.7(2) . . ? O53 P51 C51 104.9(2) . . ? O52 P51 C51 106.52(19) . . ? P51 O51 Co1 178.0(2) . . ? P51 O52 Co3 117.26(18) . . ? P51 O53 Co2 121.52(18) . . ? C58 C51 C64 109.4(4) . . ? C58 C51 C52 110.1(4) . . ? C64 C51 C52 110.2(4) . . ? C58 C51 P51 107.7(3) . . ? C64 C51 P51 110.2(3) . . ? C52 C51 P51 109.2(3) . . ? C57 C52 C53 117.5(5) . . ? C57 C52 C51 120.8(4) . . ? C53 C52 C51 121.5(4) . . ? C54 C53 C52 121.6(5) . . ? C55 C54 C53 120.1(5) . . ? C56 C55 C54 119.3(5) . . ? C55 C56 C57 120.4(5) . . ? C52 C57 C56 121.1(5) . . ? C59 C58 C63 117.4(5) . . ? C59 C58 C51 120.7(4) . . ? C63 C58 C51 121.9(4) . . ? C58 C59 C60 120.8(5) . . ? C61 C60 C59 121.7(5) . . ? C60 C61 C62 118.0(5) . . ? C63 C62 C61 120.9(5) . . ? C62 C63 C58 121.4(5) . . ? C69 C64 C65 117.5(4) . . ? C69 C64 C51 122.4(4) . . ? C65 C64 C51 119.9(4) . . ? C66 C65 C64 121.0(5) . . ? C67 C66 C65 120.3(4) . . ? C68 C67 C66 119.0(5) . . ? C67 C68 C69 120.7(5) . . ? C68 C69 C64 121.4(5) . . ? O101 P101 O102 113.78(19) . . ? O101 P101 O103 112.35(18) . . ? O102 P101 O103 111.23(19) . . ? O101 P101 C101 105.1(2) . . ? O102 P101 C101 106.2(2) . . ? O103 P101 C101 107.53(19) . . ? P101 O101 Co3 157.5(2) . . ? P101 O102 Co2 136.2(2) . . ? P101 O103 Co4 118.77(17) . . ? C114 C101 C102 110.5(4) . . ? C114 C101 C108 108.2(4) . . ? C102 C101 C108 109.6(4) . . ? C114 C101 P101 109.9(3) . . ? C102 C101 P101 108.0(3) . . ? C108 C101 P101 110.7(3) . . ? C107 C102 C103 117.0(5) . . ? C107 C102 C101 122.7(4) . . ? C103 C102 C101 120.3(4) . . ? C104 C103 C102 121.0(5) . . ? C105 C104 C103 120.5(5) . . ? C104 C105 C106 119.4(5) . . ? C105 C106 C107 119.7(5) . . ? C102 C107 C106 122.3(5) . . ? C109 C108 C113 117.6(4) . . ? C109 C108 C101 119.5(4) . . ? C113 C108 C101 122.8(4) . . ? C108 C109 C110 122.2(5) . . ? C111 C110 C109 119.3(5) . . ? C112 C111 C110 119.5(5) . . ? C111 C112 C113 120.7(5) . . ? C112 C113 C108 120.8(5) . . ? C115 C114 C119 116.5(4) . . ? C115 C114 C101 121.2(4) . . ? C119 C114 C101 122.1(4) . . ? C116 C115 C114 121.8(5) . . ? C115 C116 C117 120.3(5) . . ? C118 C117 C116 118.3(5) . . ? C119 C118 C117 120.9(5) . . ? C118 C119 C114 122.2(5) . . ? O153 P151 O152 111.44(17) . . ? O153 P151 O151 112.79(19) . . ? O152 P151 O151 111.88(18) . . ? O153 P151 C151 107.41(19) . . ? O152 P151 C151 106.03(19) . . ? O151 P151 C151 106.84(19) . . ? P151 O151 Co1 123.69(19) . . ? P151 O152 Co3 124.93(19) . . ? P151 O153 Co4 146.9(2) . . ? C158 C151 C164 110.3(4) . . ? C158 C151 C152 112.3(4) . . ? C164 C151 C152 109.3(4) . . ? C158 C151 P151 107.3(3) . . ? C164 C151 P151 109.1(3) . . ? C152 C151 P151 108.5(3) . . ? C153 C152 C157 117.2(4) . . ? C153 C152 C151 121.7(4) . . ? C157 C152 C151 121.1(4) . . ? C154 C153 C152 122.0(5) . . ? C153 C154 C155 120.0(5) . . ? C154 C155 C156 119.6(5) . . ? C157 C156 C155 119.9(5) . . ? C156 C157 C152 121.4(5) . . ? C159 C158 C163 117.7(4) . . ? C159 C158 C151 122.7(4) . . ? C163 C158 C151 119.5(4) . . ? C158 C159 C160 121.1(5) . . ? C161 C160 C159 120.3(5) . . ? C160 C161 C162 119.1(5) . . ? C163 C162 C161 120.7(5) . . ? C162 C163 C158 121.0(5) . . ? C169 C164 C165 117.7(4) . . ? C169 C164 C151 121.8(4) . . ? C165 C164 C151 120.4(4) . . ? C166 C165 C164 121.2(5) . . ? C167 C166 C165 119.6(5) . . ? C166 C167 C168 120.0(5) . . ? C169 C168 C167 120.4(5) . . ? C168 C169 C164 121.0(5) . . ? C185 N181 C181 118.1(4) . . ? C185 N181 Co1 121.5(4) . . ? C181 N181 Co1 120.4(4) . . ? N181 C181 C182 122.3(6) . . ? C183 C182 C181 118.5(6) . . ? C184 C183 C182 119.6(5) . . ? C183 C184 C185 118.9(6) . . ? N181 C185 C184 122.7(6) . . ? C195 N191 C191 117.8(4) . . ? C195 N191 Co2 119.1(3) . . ? C191 N191 Co2 123.0(3) . . ? N191 C191 C192 122.7(5) . . ? C191 C192 C193 119.1(5) . . ? C192 C193 C194 118.1(5) . . ? C195 C194 C193 119.5(5) . . ? N191 C195 C194 122.7(5) . . ? C201 N201 C205 118.0(4) . . ? C201 N201 Co3 120.3(3) . . ? C205 N201 Co3 121.6(3) . . ? N201 C201 C202 123.1(5) . . ? C201 C202 C203 118.9(5) . . ? C204 C203 C202 118.2(5) . . ? C205 C204 C203 119.8(5) . . ? N201 C205 C204 122.1(5) . . ? C215 N211 C211 117.7(4) . . ? C215 N211 Co4 119.9(3) . . ? C211 N211 Co4 122.3(3) . . ? N211 C211 C212 122.4(4) . . ? C213 C212 C211 119.5(5) . . ? C212 C213 C214 118.8(5) . . ? C215 C214 C213 118.9(5) . . ? N211 C215 C214 122.6(5) . . ? Cl2S C1S Cl1S 109.4(4) . . ? Cl4S C2S Cl3S 113.5(4) . . ? Cl4S C2S Cl3A 101.4(7) . . ? Cl3S C2S Cl3A 13.1(5) . . ? Cl4S C2S Cl4A 15.2(4) . . ? Cl3S C2S Cl4A 98.3(7) . . ? Cl3A C2S Cl4A 86.2(10) . . ? Cl6S C3S Cl5S 105.9(10) . . ? Cl5A C3A Cl6A 92.8(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O13 P11 O11 Co2 -19.0(3) . . . . ? O12 P11 O11 Co2 108.5(3) . . . . ? C11 P11 O11 Co2 -134.7(3) . . . . ? O102 Co2 O11 P11 26.5(3) . . . . ? O53 Co2 O11 P11 -111.5(3) . . . . ? N191 Co2 O11 P11 137.6(3) . . . . ? O11 P11 O12 Co1 -58.2(3) . . . . ? O13 P11 O12 Co1 69.8(2) . . . . ? C11 P11 O12 Co1 -173.8(2) . . . . ? O51 Co1 O12 P11 36.6(2) . . . . ? O151 Co1 O12 P11 -94.4(2) . . . . ? N181 Co1 O12 P11 154.6(2) . . . . ? O11 P11 O13 Co4 70.6(4) . . . . ? O12 P11 O13 Co4 -56.4(4) . . . . ? C11 P11 O13 Co4 -173.9(3) . . . . ? O153 Co4 O13 P11 31.9(4) . . . . ? O103 Co4 O13 P11 -98.6(4) . . . . ? N211 Co4 O13 P11 149.6(4) . . . . ? O11 P11 C11 C12 -82.4(3) . . . . ? O13 P11 C11 C12 157.1(3) . . . . ? O12 P11 C11 C12 36.7(4) . . . . ? O11 P11 C11 C24 156.6(3) . . . . ? O13 P11 C11 C24 36.2(3) . . . . ? O12 P11 C11 C24 -84.2(3) . . . . ? O11 P11 C11 C18 36.7(3) . . . . ? O13 P11 C11 C18 -83.8(3) . . . . ? O12 P11 C11 C18 155.9(3) . . . . ? C24 C11 C12 C13 -24.8(6) . . . . ? C18 C11 C12 C13 96.9(5) . . . . ? P11 C11 C12 C13 -144.9(4) . . . . ? C24 C11 C12 C17 160.5(4) . . . . ? C18 C11 C12 C17 -77.8(5) . . . . ? P11 C11 C12 C17 40.3(5) . . . . ? C17 C12 C13 C14 -0.1(7) . . . . ? C11 C12 C13 C14 -175.0(5) . . . . ? C12 C13 C14 C15 0.1(8) . . . . ? C13 C14 C15 C16 -0.1(9) . . . . ? C14 C15 C16 C17 0.0(8) . . . . ? C15 C16 C17 C12 0.0(8) . . . . ? C13 C12 C17 C16 0.0(7) . . . . ? C11 C12 C17 C16 174.9(5) . . . . ? C12 C11 C18 C19 -12.0(6) . . . . ? C24 C11 C18 C19 108.9(5) . . . . ? P11 C11 C18 C19 -132.9(4) . . . . ? C12 C11 C18 C23 170.1(4) . . . . ? C24 C11 C18 C23 -69.0(5) . . . . ? P11 C11 C18 C23 49.2(5) . . . . ? C23 C18 C19 C20 -2.0(7) . . . . ? C11 C18 C19 C20 -180.0(4) . . . . ? C18 C19 C20 C21 1.1(8) . . . . ? C19 C20 C21 C22 -0.2(8) . . . . ? C20 C21 C22 C23 0.1(8) . . . . ? C21 C22 C23 C18 -1.1(7) . . . . ? C19 C18 C23 C22 2.0(7) . . . . ? C11 C18 C23 C22 180.0(4) . . . . ? C12 C11 C24 C25 110.4(5) . . . . ? C18 C11 C24 C25 -9.9(6) . . . . ? P11 C11 C24 C25 -127.5(4) . . . . ? C12 C11 C24 C29 -66.7(5) . . . . ? C18 C11 C24 C29 172.9(4) . . . . ? P11 C11 C24 C29 55.4(5) . . . . ? C29 C24 C25 C26 -0.3(7) . . . . ? C11 C24 C25 C26 -177.4(4) . . . . ? C24 C25 C26 C27 -0.2(8) . . . . ? C25 C26 C27 C28 0.7(8) . . . . ? C26 C27 C28 C29 -0.6(8) . . . . ? C27 C28 C29 C24 0.1(7) . . . . ? C25 C24 C29 C28 0.4(7) . . . . ? C11 C24 C29 C28 177.6(4) . . . . ? O53 P51 O51 Co1 -91(7) . . . . ? O52 P51 O51 Co1 143(7) . . . . ? C51 P51 O51 Co1 25(7) . . . . ? O151 Co1 O51 P51 -144(7) . . . . ? O12 Co1 O51 P51 84(7) . . . . ? N181 Co1 O51 P51 -27(7) . . . . ? O51 P51 O52 Co3 30.1(3) . . . . ? O53 P51 O52 Co3 -96.1(2) . . . . ? C51 P51 O52 Co3 149.6(2) . . . . ? O101 Co3 O52 P51 73.6(2) . . . . ? O152 Co3 O52 P51 -66.8(2) . . . . ? N201 Co3 O52 P51 -175.6(2) . . . . ? O51 P51 O53 Co2 -28.1(3) . . . . ? O52 P51 O53 Co2 97.7(2) . . . . ? C51 P51 O53 Co2 -147.0(2) . . . . ? O11 Co2 O53 P51 58.6(2) . . . . ? O102 Co2 O53 P51 -84.2(2) . . . . ? N191 Co2 O53 P51 166.4(2) . . . . ? O51 P51 C51 C58 -76.1(3) . . . . ? O53 P51 C51 C58 44.3(3) . . . . ? O52 P51 C51 C58 163.5(3) . . . . ? O51 P51 C51 C64 164.7(3) . . . . ? O53 P51 C51 C64 -74.9(3) . . . . ? O52 P51 C51 C64 44.3(4) . . . . ? O51 P51 C51 C52 43.5(4) . . . . ? O53 P51 C51 C52 163.9(3) . . . . ? O52 P51 C51 C52 -76.9(3) . . . . ? C58 C51 C52 C57 -23.8(6) . . . . ? C64 C51 C52 C57 97.0(5) . . . . ? P51 C51 C52 C57 -141.8(4) . . . . ? C58 C51 C52 C53 160.8(4) . . . . ? C64 C51 C52 C53 -78.4(5) . . . . ? P51 C51 C52 C53 42.8(5) . . . . ? C57 C52 C53 C54 1.6(7) . . . . ? C51 C52 C53 C54 177.1(4) . . . . ? C52 C53 C54 C55 -1.6(8) . . . . ? C53 C54 C55 C56 0.9(8) . . . . ? C54 C55 C56 C57 -0.4(8) . . . . ? C53 C52 C57 C56 -1.0(7) . . . . ? C51 C52 C57 C56 -176.6(4) . . . . ? C55 C56 C57 C52 0.4(8) . . . . ? C64 C51 C58 C59 171.6(4) . . . . ? C52 C51 C58 C59 -67.1(6) . . . . ? P51 C51 C58 C59 51.8(5) . . . . ? C64 C51 C58 C63 -8.1(6) . . . . ? C52 C51 C58 C63 113.2(5) . . . . ? P51 C51 C58 C63 -127.8(4) . . . . ? C63 C58 C59 C60 -0.4(8) . . . . ? C51 C58 C59 C60 179.9(5) . . . . ? C58 C59 C60 C61 0.3(9) . . . . ? C59 C60 C61 C62 -0.3(8) . . . . ? C60 C61 C62 C63 0.4(7) . . . . ? C61 C62 C63 C58 -0.6(7) . . . . ? C59 C58 C63 C62 0.5(7) . . . . ? C51 C58 C63 C62 -179.8(4) . . . . ? C58 C51 C64 C69 -87.9(5) . . . . ? C52 C51 C64 C69 150.9(4) . . . . ? P51 C51 C64 C69 30.4(6) . . . . ? C58 C51 C64 C65 87.5(5) . . . . ? C52 C51 C64 C65 -33.8(6) . . . . ? P51 C51 C64 C65 -154.3(4) . . . . ? C69 C64 C65 C66 1.1(7) . . . . ? C51 C64 C65 C66 -174.5(4) . . . . ? C64 C65 C66 C67 0.0(7) . . . . ? C65 C66 C67 C68 -0.6(7) . . . . ? C66 C67 C68 C69 0.1(8) . . . . ? C67 C68 C69 C64 1.0(8) . . . . ? C65 C64 C69 C68 -1.6(7) . . . . ? C51 C64 C69 C68 173.9(5) . . . . ? O102 P101 O101 Co3 38.7(6) . . . . ? O103 P101 O101 Co3 -88.8(5) . . . . ? C101 P101 O101 Co3 154.5(5) . . . . ? O152 Co3 O101 P101 79.6(6) . . . . ? O52 Co3 O101 P101 -58.1(6) . . . . ? N201 Co3 O101 P101 -169.1(5) . . . . ? O101 P101 O102 Co2 -40.6(3) . . . . ? O103 P101 O102 Co2 87.5(3) . . . . ? C101 P101 O102 Co2 -155.8(3) . . . . ? O11 Co2 O102 P101 -69.4(3) . . . . ? O53 Co2 O102 P101 68.8(3) . . . . ? N191 Co2 O102 P101 -179.7(3) . . . . ? O101 P101 O103 Co4 50.1(3) . . . . ? O102 P101 O103 Co4 -78.7(2) . . . . ? C101 P101 O103 Co4 165.4(2) . . . . ? O13 Co4 O103 P101 76.4(2) . . . . ? O153 Co4 O103 P101 -59.3(2) . . . . ? N211 Co4 O103 P101 -170.1(2) . . . . ? O101 P101 C101 C114 168.0(3) . . . . ? O102 P101 C101 C114 -71.1(3) . . . . ? O103 P101 C101 C114 48.1(4) . . . . ? O101 P101 C101 C102 47.4(3) . . . . ? O102 P101 C101 C102 168.3(3) . . . . ? O103 P101 C101 C102 -72.5(3) . . . . ? O101 P101 C101 C108 -72.6(3) . . . . ? O102 P101 C101 C108 48.3(4) . . . . ? O103 P101 C101 C108 167.5(3) . . . . ? C114 C101 C102 C107 110.4(5) . . . . ? C108 C101 C102 C107 -8.8(6) . . . . ? P101 C101 C102 C107 -129.4(4) . . . . ? C114 C101 C102 C103 -68.6(5) . . . . ? C108 C101 C102 C103 172.2(4) . . . . ? P101 C101 C102 C103 51.6(5) . . . . ? C107 C102 C103 C104 0.2(7) . . . . ? C101 C102 C103 C104 179.3(4) . . . . ? C102 C103 C104 C105 -1.1(7) . . . . ? C103 C104 C105 C106 0.8(7) . . . . ? C104 C105 C106 C107 0.2(7) . . . . ? C103 C102 C107 C106 0.9(7) . . . . ? C101 C102 C107 C106 -178.2(4) . . . . ? C105 C106 C107 C102 -1.1(7) . . . . ? C114 C101 C108 C109 -38.4(6) . . . . ? C102 C101 C108 C109 82.2(5) . . . . ? P101 C101 C108 C109 -158.9(4) . . . . ? C114 C101 C108 C113 146.3(4) . . . . ? C102 C101 C108 C113 -93.2(5) . . . . ? P101 C101 C108 C113 25.8(6) . . . . ? C113 C108 C109 C110 1.7(7) . . . . ? C101 C108 C109 C110 -173.8(4) . . . . ? C108 C109 C110 C111 -1.4(8) . . . . ? C109 C110 C111 C112 0.2(8) . . . . ? C110 C111 C112 C113 0.6(8) . . . . ? C111 C112 C113 C108 -0.2(8) . . . . ? C109 C108 C113 C112 -0.9(7) . . . . ? C101 C108 C113 C112 174.5(5) . . . . ? C102 C101 C114 C115 167.2(4) . . . . ? C108 C101 C114 C115 -72.8(5) . . . . ? P101 C101 C114 C115 48.1(5) . . . . ? C102 C101 C114 C119 -18.6(6) . . . . ? C108 C101 C114 C119 101.4(5) . . . . ? P101 C101 C114 C119 -137.6(4) . . . . ? C119 C114 C115 C116 0.4(7) . . . . ? C101 C114 C115 C116 175.0(4) . . . . ? C114 C115 C116 C117 0.2(7) . . . . ? C115 C116 C117 C118 -0.5(7) . . . . ? C116 C117 C118 C119 0.1(7) . . . . ? C117 C118 C119 C114 0.5(7) . . . . ? C115 C114 C119 C118 -0.8(7) . . . . ? C101 C114 C119 C118 -175.3(4) . . . . ? O153 P151 O151 Co1 -68.7(3) . . . . ? O152 P151 O151 Co1 57.9(3) . . . . ? C151 P151 O151 Co1 173.5(2) . . . . ? O51 Co1 O151 P151 -28.3(3) . . . . ? O12 Co1 O151 P151 103.2(2) . . . . ? N181 Co1 O151 P151 -148.5(2) . . . . ? O153 P151 O152 Co3 23.8(3) . . . . ? O151 P151 O152 Co3 -103.6(2) . . . . ? C151 P151 O152 Co3 140.3(2) . . . . ? O101 Co3 O152 P151 -21.4(3) . . . . ? O52 Co3 O152 P151 113.3(2) . . . . ? N201 Co3 O152 P151 -135.1(2) . . . . ? O152 P151 O153 Co4 -101.4(4) . . . . ? O151 P151 O153 Co4 25.4(4) . . . . ? C151 P151 O153 Co4 142.9(3) . . . . ? O13 Co4 O153 P151 -7.8(4) . . . . ? O103 Co4 O153 P151 122.3(4) . . . . ? N211 Co4 O153 P151 -126.8(4) . . . . ? O153 P151 C151 C158 -159.2(3) . . . . ? O152 P151 C151 C158 81.6(3) . . . . ? O151 P151 C151 C158 -37.9(3) . . . . ? O153 P151 C151 C164 81.3(3) . . . . ? O152 P151 C151 C164 -37.9(3) . . . . ? O151 P151 C151 C164 -157.4(3) . . . . ? O153 P151 C151 C152 -37.6(3) . . . . ? O152 P151 C151 C152 -156.8(3) . . . . ? O151 P151 C151 C152 83.7(3) . . . . ? C158 C151 C152 C153 -104.5(5) . . . . ? C164 C151 C152 C153 18.2(6) . . . . ? P151 C151 C152 C153 137.0(4) . . . . ? C158 C151 C152 C157 75.1(6) . . . . ? C164 C151 C152 C157 -162.2(4) . . . . ? P151 C151 C152 C157 -43.3(5) . . . . ? C157 C152 C153 C154 1.2(7) . . . . ? C151 C152 C153 C154 -179.2(4) . . . . ? C152 C153 C154 C155 -0.1(7) . . . . ? C153 C154 C155 C156 -0.7(7) . . . . ? C154 C155 C156 C157 0.3(7) . . . . ? C155 C156 C157 C152 0.8(7) . . . . ? C153 C152 C157 C156 -1.5(7) . . . . ? C151 C152 C157 C156 178.9(4) . . . . ? C164 C151 C158 C159 -117.6(5) . . . . ? C152 C151 C158 C159 4.5(6) . . . . ? P151 C151 C158 C159 123.6(4) . . . . ? C164 C151 C158 C163 60.0(6) . . . . ? C152 C151 C158 C163 -177.8(4) . . . . ? P151 C151 C158 C163 -58.7(5) . . . . ? C163 C158 C159 C160 0.1(7) . . . . ? C151 C158 C159 C160 177.8(5) . . . . ? C158 C159 C160 C161 -1.7(8) . . . . ? C159 C160 C161 C162 2.6(8) . . . . ? C160 C161 C162 C163 -2.0(9) . . . . ? C161 C162 C163 C158 0.4(8) . . . . ? C159 C158 C163 C162 0.6(8) . . . . ? C151 C158 C163 C162 -177.2(5) . . . . ? C158 C151 C164 C169 -158.3(4) . . . . ? C152 C151 C164 C169 77.8(5) . . . . ? P151 C151 C164 C169 -40.7(5) . . . . ? C158 C151 C164 C165 25.1(6) . . . . ? C152 C151 C164 C165 -98.8(5) . . . . ? P151 C151 C164 C165 142.7(4) . . . . ? C169 C164 C165 C166 1.1(7) . . . . ? C151 C164 C165 C166 177.9(4) . . . . ? C164 C165 C166 C167 0.6(8) . . . . ? C165 C166 C167 C168 -1.2(8) . . . . ? C166 C167 C168 C169 0.0(7) . . . . ? C167 C168 C169 C164 1.8(7) . . . . ? C165 C164 C169 C168 -2.3(7) . . . . ? C151 C164 C169 C168 -179.0(4) . . . . ? O51 Co1 N181 C185 -87.6(4) . . . . ? O151 Co1 N181 C185 33.9(4) . . . . ? O12 Co1 N181 C185 152.3(4) . . . . ? O51 Co1 N181 C181 94.2(4) . . . . ? O151 Co1 N181 C181 -144.4(4) . . . . ? O12 Co1 N181 C181 -26.0(4) . . . . ? C185 N181 C181 C182 0.8(8) . . . . ? Co1 N181 C181 C182 179.2(5) . . . . ? N181 C181 C182 C183 -0.3(9) . . . . ? C181 C182 C183 C184 -0.9(10) . . . . ? C182 C183 C184 C185 1.4(9) . . . . ? C181 N181 C185 C184 -0.3(7) . . . . ? Co1 N181 C185 C184 -178.6(4) . . . . ? C183 C184 C185 N181 -0.8(8) . . . . ? O11 Co2 N191 C195 40.4(4) . . . . ? O102 Co2 N191 C195 167.4(4) . . . . ? O53 Co2 N191 C195 -76.0(4) . . . . ? O11 Co2 N191 C191 -136.7(4) . . . . ? O102 Co2 N191 C191 -9.8(4) . . . . ? O53 Co2 N191 C191 106.9(4) . . . . ? C195 N191 C191 C192 -0.2(7) . . . . ? Co2 N191 C191 C192 177.1(4) . . . . ? N191 C191 C192 C193 1.1(8) . . . . ? C191 C192 C193 C194 -0.6(8) . . . . ? C192 C193 C194 C195 -0.7(8) . . . . ? C191 N191 C195 C194 -1.3(8) . . . . ? Co2 N191 C195 C194 -178.6(4) . . . . ? C193 C194 C195 N191 1.8(9) . . . . ? O101 Co3 N201 C201 -147.5(3) . . . . ? O152 Co3 N201 C201 -21.1(4) . . . . ? O52 Co3 N201 C201 99.0(3) . . . . ? O101 Co3 N201 C205 34.9(4) . . . . ? O152 Co3 N201 C205 161.3(3) . . . . ? O52 Co3 N201 C205 -78.6(4) . . . . ? C205 N201 C201 C202 0.9(7) . . . . ? Co3 N201 C201 C202 -176.8(4) . . . . ? N201 C201 C202 C203 -1.0(7) . . . . ? C201 C202 C203 C204 0.7(7) . . . . ? C202 C203 C204 C205 -0.4(8) . . . . ? C201 N201 C205 C204 -0.5(7) . . . . ? Co3 N201 C205 C204 177.1(4) . . . . ? C203 C204 C205 N201 0.3(8) . . . . ? O13 Co4 N211 C215 -178.7(3) . . . . ? O153 Co4 N211 C215 -50.2(4) . . . . ? O103 Co4 N211 C215 65.6(4) . . . . ? O13 Co4 N211 C211 4.0(4) . . . . ? O153 Co4 N211 C211 132.4(3) . . . . ? O103 Co4 N211 C211 -111.8(3) . . . . ? C215 N211 C211 C212 -1.0(7) . . . . ? Co4 N211 C211 C212 176.4(3) . . . . ? N211 C211 C212 C213 0.1(7) . . . . ? C211 C212 C213 C214 0.0(7) . . . . ? C212 C213 C214 C215 0.8(7) . . . . ? C211 N211 C215 C214 1.9(7) . . . . ? Co4 N211 C215 C214 -175.6(3) . . . . ? C213 C214 C215 N211 -1.8(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.30 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.589 _refine_diff_density_min -1.327 _refine_diff_density_rms 0.085