# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Zuo, Jing-Lin' _publ_contact_author_email zuojl@nju.edu.cn _publ_section_title ; Hexanuclear FeIII2CoIII2MII2 (M = Cu, Ni, Mn) Clusters Based on Klaui's Tripodal Ligand and Tricyanometalates: Syntheses, Structures and Magnetic Properties ; loop_ _publ_author_name 'Ling-Chen Kang' 'Ming-Xia Yao' 'Xin Chen' 'Yizhi Li' 'You Song' ; Jing-Lin Zuo ; 'Xiaozeng You' # Attachment '- cif-all.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 786917' #TrackingRef '- cif-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H90 B2 Co2 Cu2 Fe2 N18 O18 P6, 6(H2 O)' _chemical_formula_sum 'C58 H102 B2 Co2 Cu2 Fe2 N18 O24 P6' _chemical_formula_weight 1999.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_space_group_name_Hall '-P 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4121(19) _cell_length_b 13.054(2) _cell_length_c 17.391(3) _cell_angle_alpha 103.191(3) _cell_angle_beta 103.093(3) _cell_angle_gamma 108.014(3) _cell_volume 2271.9(7) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 1.307 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7444 _exptl_absorpt_correction_T_max 0.7800 _exptl_absorpt_process_details 'SADABS,2000; Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 11308 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7841 _reflns_number_gt 6272 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.1125P)^2^+1.1030P] 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 7841 _refine_ls_number_parameters 528 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1737 _refine_ls_wR_factor_gt 0.1651 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.096 _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 B1 B -0.0953(5) 0.2197(5) -0.0199(4) 0.0578(14) Uani 1 1 d . . . H1 H -0.1903 0.1901 -0.0340 0.069 Uiso 1 1 d R . . C1 C 0.3242(4) 0.4661(4) 0.0804(2) 0.0376(9) Uani 1 1 d . . . C2 C 0.3029(4) 0.3123(3) -0.0526(2) 0.0383(9) Uani 1 1 d . . . C3 C 0.3175(4) 0.2623(4) 0.0883(3) 0.0472(10) Uani 1 1 d . . . C4 C 0.0970(5) 0.0603(4) -0.0766(3) 0.0537(11) Uani 1 1 d . . . H4 H 0.1763 0.0553 -0.0773 0.064 Uiso 1 1 calc R . . C5 C -0.0221(6) -0.0288(4) -0.1123(3) 0.0639(14) Uani 1 1 d . . . H5 H -0.0386 -0.1038 -0.1414 0.077 Uiso 1 1 calc R . . C6 C -0.1101(6) 0.0157(4) -0.0963(3) 0.0635(14) Uani 1 1 d . . . H6 H -0.1994 -0.0243 -0.1124 0.076 Uiso 1 1 calc R . . C7 C 0.1405(5) 0.3495(4) 0.1840(3) 0.0507(11) Uani 1 1 d . . . H7 H 0.2263 0.3833 0.2192 0.061 Uiso 1 1 calc R . . C8 C 0.0301(6) 0.3285(5) 0.2101(4) 0.0671(14) Uani 1 1 d . . . H8 H 0.0276 0.3457 0.2644 0.080 Uiso 1 1 calc R . . C9 C -0.0715(6) 0.2779(5) 0.1388(4) 0.0676(14) Uani 1 1 d . . . H9 H -0.1587 0.2529 0.1356 0.081 Uiso 1 1 calc R . . C10 C 0.0969(5) 0.4400(4) -0.0837(3) 0.0540(12) Uani 1 1 d . . . H10 H 0.1761 0.4864 -0.0853 0.065 Uiso 1 1 calc R . . C11 C -0.0237(6) 0.4410(5) -0.1218(3) 0.0658(14) Uani 1 1 d . . . H11 H -0.0407 0.4868 -0.1532 0.079 Uiso 1 1 calc R . . C12 C -0.1106(5) 0.3616(5) -0.1035(3) 0.0612(13) Uani 1 1 d . . . H12 H -0.2000 0.3431 -0.1201 0.073 Uiso 1 1 calc R . . C13 C 0.6309(9) 0.8936(8) 0.5216(4) 0.107(3) Uani 1 1 d D . . H13 H 0.5422 0.8735 0.5245 0.128 Uiso 1 1 calc R . . C14 C 0.7052(8) 0.8301(8) 0.5312(4) 0.105(3) Uani 1 1 d D . . H14 H 0.6815 0.7587 0.5442 0.126 Uiso 1 1 calc R . . C15 C 0.8239(7) 0.8909(7) 0.5253(4) 0.092(2) Uani 1 1 d D . . H15 H 0.9001 0.8700 0.5326 0.110 Uiso 1 1 calc R . . C16 C 0.8179(7) 0.9870(7) 0.5131(4) 0.093(2) Uani 1 1 d D . . H16 H 0.8889 1.0469 0.5073 0.111 Uiso 1 1 calc R . . C17 C 0.6989(8) 0.9882(8) 0.5084(4) 0.102(2) Uani 1 1 d D . . H17 H 0.6695 1.0493 0.5006 0.122 Uiso 1 1 calc R . . C18 C 0.2802(8) 0.6701(7) 0.3505(5) 0.106(2) Uani 1 1 d U . . H18A H 0.3075 0.6135 0.3216 0.127 Uiso 1 1 calc R . . H18B H 0.2043 0.6699 0.3115 0.127 Uiso 1 1 calc R . . C19 C 0.2458(11) 0.6405(10) 0.4204(7) 0.155(4) Uani 1 1 d U . . H19A H 0.3178 0.6323 0.4558 0.233 Uiso 1 1 calc R . . H19B H 0.1715 0.5701 0.3998 0.233 Uiso 1 1 calc R . . H19C H 0.2253 0.6995 0.4516 0.233 Uiso 1 1 calc R . . C20 C 0.3941(8) 0.9521(6) 0.2725(5) 0.101(2) Uani 1 1 d DU . . H20A H 0.3923 0.9112 0.2179 0.121 Uiso 1 1 calc R . . H20B H 0.3084 0.9194 0.2773 0.121 Uiso 1 1 calc R . . C21 C 0.4225(9) 1.0691(7) 0.2791(5) 0.113(3) Uani 1 1 d DU . . H21A H 0.3743 1.0982 0.3109 0.170 Uiso 1 1 calc R . . H21B H 0.3983 1.0755 0.2244 0.170 Uiso 1 1 calc R . . H21C H 0.5139 1.1122 0.3066 0.170 Uiso 1 1 calc R . . C22 C 0.5039(9) 0.4732(7) 0.3355(5) 0.115(3) Uani 1 1 d DU . . H22A H 0.5735 0.4486 0.3273 0.138 Uiso 1 1 calc R . . H22B H 0.4471 0.4620 0.2810 0.138 Uiso 1 1 calc R . . C23 C 0.4313(10) 0.4029(8) 0.3742(6) 0.145(4) Uani 1 1 d DU . . H23A H 0.4859 0.4146 0.4289 0.218 Uiso 1 1 calc R . . H23B H 0.4012 0.3244 0.3411 0.218 Uiso 1 1 calc R . . H23C H 0.3580 0.4224 0.3787 0.218 Uiso 1 1 calc R . . C24 C 0.8747(10) 0.6207(9) 0.3763(7) 0.142(4) Uani 1 1 d DU . . H24A H 0.9567 0.6825 0.3880 0.170 Uiso 1 1 calc R . . H24B H 0.8364 0.5856 0.3163 0.170 Uiso 1 1 calc R . . C25 C 0.8971(12) 0.5389(10) 0.4132(8) 0.185(6) Uani 1 1 d DU . . H25A H 0.8744 0.5481 0.4635 0.278 Uiso 1 1 d R . . H25B H 0.9873 0.5497 0.4259 0.278 Uiso 1 1 d R . . H25C H 0.8446 0.4638 0.3749 0.278 Uiso 1 1 d R . . C26 C 0.9504(7) 0.8911(7) 0.2709(4) 0.100(2) Uani 1 1 d DU . . H26A H 0.8827 0.8616 0.2172 0.120 Uiso 1 1 calc R . . H26B H 0.9986 0.9708 0.2801 0.120 Uiso 1 1 calc R . . C27 C 1.0347(8) 0.8335(8) 0.2667(5) 0.116(3) Uani 1 1 d DU . . H27A H 1.0985 0.8575 0.3206 0.174 Uiso 1 1 calc R . . H27B H 1.0775 0.8504 0.2269 0.174 Uiso 1 1 calc R . . H27C H 0.9861 0.7531 0.2497 0.174 Uiso 1 1 calc R . . C28 C 0.8033(10) 1.1049(7) 0.3012(5) 0.118(3) Uani 1 1 d U . . H28A H 0.7164 1.0731 0.2612 0.141 Uiso 1 1 calc R . . H28B H 0.8642 1.1031 0.2705 0.141 Uiso 1 1 calc R . . C29 C 0.8328(11) 1.2231(8) 0.3490(7) 0.147(4) Uani 1 1 d U . . H29A H 0.7981 1.2245 0.3944 0.220 Uiso 1 1 calc R . . H29B H 0.7943 1.2583 0.3132 0.220 Uiso 1 1 calc R . . H29C H 0.9254 1.2640 0.3705 0.220 Uiso 1 1 calc R . . Co1 Co 0.67894(6) 0.84711(6) 0.41572(4) 0.0524(2) Uani 1 1 d . . . Cu1 Cu 0.54641(4) 0.70090(4) 0.18000(3) 0.03882(17) Uani 1 1 d . . . Fe1 Fe 0.20223(5) 0.31252(5) 0.02136(3) 0.03480(18) Uani 1 1 d . . . N1 N 0.4004(3) 0.5550(3) 0.1146(2) 0.0444(8) Uani 1 1 d . . . N2 N 0.6366(4) 0.6873(3) 0.0969(2) 0.0467(9) Uani 1 1 d . . . N3 N 0.3848(5) 0.2329(4) 0.1281(3) 0.0754(13) Uani 1 1 d . . . N4 N 0.0815(3) 0.1546(3) -0.0408(2) 0.0437(8) Uani 1 1 d . . . N5 N -0.0476(4) 0.1263(3) -0.0537(2) 0.0503(9) Uani 1 1 d . . . N6 N 0.1039(3) 0.3139(3) 0.1021(2) 0.0417(8) Uani 1 1 d . . . N7 N -0.0284(4) 0.2691(3) 0.0739(2) 0.0515(9) Uani 1 1 d . . . N8 N 0.0815(3) 0.3630(3) -0.0450(2) 0.0416(8) Uani 1 1 d . . . N9 N -0.0482(3) 0.3141(3) -0.0581(2) 0.0495(9) Uani 1 1 d . . . O1 O 0.4390(3) 0.7349(3) 0.24701(18) 0.0517(8) Uani 1 1 d . . . O2 O 0.3790(4) 0.7758(5) 0.3768(3) 0.1011(16) Uani 1 1 d U . . O3 O 0.4875(4) 0.9370(4) 0.3353(2) 0.0848(13) Uani 1 1 d U . . O4 O 0.6483(3) 0.6369(3) 0.2675(2) 0.0587(9) Uani 1 1 d . . . O5 O 0.5577(6) 0.5888(4) 0.3807(3) 0.1008(15) Uani 1 1 d U . . O6 O 0.7927(6) 0.6623(6) 0.4075(3) 0.123(2) Uani 1 1 d U . . O7 O 0.6744(3) 0.8591(3) 0.23541(18) 0.0485(7) Uani 1 1 d . . . O8 O 0.8910(4) 0.8835(4) 0.3329(2) 0.0837(13) Uani 1 1 d U . . O9 O 0.8111(5) 1.0395(4) 0.3530(3) 0.1006(16) Uani 1 1 d U . . O10 O 0.6721(9) 0.4405(7) 0.1646(7) 0.217(5) Uani 1 1 d . . . H10A H 0.6010 0.3854 0.1543 0.261 Uiso 1 1 d R . . H10B H 0.6696 0.5001 0.1954 0.261 Uiso 1 1 d R . . O11 O 0.5716(11) 0.9355(9) 0.0924(6) 0.233(5) Uani 1 1 d . . . H11A H 0.6047 0.9256 0.1377 0.280 Uiso 1 1 d R . . H11B H 0.5839 1.0055 0.1021 0.280 Uiso 1 1 d R . . O12 O 0.5940(9) 0.1519(9) 0.0987(9) 0.172(5) Uani 0.70 1 d P . . H12A H 0.5605 0.1235 0.0460 0.207 Uiso 0.70 1 d PR . . H12B H 0.5437 0.1793 0.1174 0.207 Uiso 0.70 1 d PR . . O13 O 0.391(3) 0.728(3) -0.0055(19) 0.191(12) Uani 0.30 1 d P . . H13A H 0.4403 0.6954 0.0128 0.229 Uiso 0.30 1 d PR . . H13B H 0.4310 0.7991 0.0188 0.229 Uiso 0.30 1 d PR . . P1 P 0.48788(12) 0.81547(11) 0.33514(7) 0.0524(3) Uani 1 1 d . . . P2 P 0.66795(14) 0.67696(13) 0.35850(8) 0.0618(4) Uani 1 1 d . . . P3 P 0.76002(12) 0.90481(11) 0.32588(7) 0.0543(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.035(3) 0.059(3) 0.066(3) 0.013(3) 0.016(2) 0.006(2) C1 0.036(2) 0.036(2) 0.036(2) 0.0059(18) 0.0142(17) 0.0097(19) C2 0.038(2) 0.034(2) 0.036(2) 0.0052(17) 0.0116(17) 0.0082(17) C3 0.047(2) 0.042(2) 0.049(2) 0.015(2) 0.012(2) 0.014(2) C4 0.073(3) 0.038(2) 0.048(3) 0.012(2) 0.019(2) 0.020(2) C5 0.083(4) 0.035(3) 0.055(3) 0.007(2) 0.013(3) 0.010(3) C6 0.067(3) 0.044(3) 0.053(3) 0.018(2) 0.007(2) -0.005(3) C7 0.059(3) 0.049(3) 0.043(2) 0.014(2) 0.022(2) 0.017(2) C8 0.079(4) 0.071(4) 0.059(3) 0.020(3) 0.042(3) 0.024(3) C9 0.063(3) 0.072(4) 0.070(3) 0.021(3) 0.041(3) 0.016(3) C10 0.067(3) 0.039(2) 0.051(3) 0.014(2) 0.017(2) 0.015(2) C11 0.080(4) 0.055(3) 0.062(3) 0.020(3) 0.009(3) 0.035(3) C12 0.057(3) 0.065(3) 0.056(3) 0.008(3) 0.005(2) 0.034(3) C13 0.100(6) 0.136(8) 0.053(4) -0.007(4) 0.032(4) 0.024(6) C14 0.126(7) 0.113(6) 0.045(3) 0.018(4) 0.018(4) 0.019(6) C15 0.097(5) 0.110(6) 0.048(3) 0.005(4) 0.006(3) 0.038(5) C16 0.097(5) 0.100(6) 0.051(3) 0.001(3) 0.016(3) 0.020(4) C17 0.111(6) 0.108(6) 0.061(4) -0.008(4) 0.015(4) 0.045(5) C18 0.089(5) 0.112(5) 0.098(5) 0.021(4) 0.052(4) 0.009(4) C19 0.162(9) 0.157(9) 0.137(8) 0.063(7) 0.074(7) 0.020(7) C20 0.106(5) 0.094(4) 0.087(5) 0.018(4) 0.003(4) 0.045(4) C21 0.128(7) 0.105(5) 0.105(6) 0.036(5) 0.023(5) 0.052(5) C22 0.127(7) 0.094(4) 0.102(6) 0.030(4) 0.035(5) 0.017(5) C23 0.170(10) 0.113(6) 0.126(7) 0.059(6) 0.035(7) 0.011(6) C24 0.130(8) 0.163(10) 0.139(8) 0.037(7) 0.020(6) 0.090(8) C25 0.176(11) 0.170(12) 0.217(13) 0.059(9) 0.023(10) 0.106(10) C26 0.077(4) 0.145(7) 0.075(4) 0.024(4) 0.037(3) 0.038(4) C27 0.107(6) 0.150(8) 0.098(5) 0.021(5) 0.054(5) 0.055(5) C28 0.140(7) 0.079(4) 0.100(6) 0.016(3) 0.036(5) 0.009(5) C29 0.176(10) 0.095(5) 0.152(9) 0.029(5) 0.058(8) 0.032(7) Co1 0.0451(4) 0.0630(4) 0.0344(3) 0.0021(3) 0.0128(3) 0.0112(3) Cu1 0.0364(3) 0.0344(3) 0.0356(3) 0.0009(2) 0.0137(2) 0.0062(2) Fe1 0.0350(3) 0.0292(3) 0.0349(3) 0.0062(2) 0.0126(2) 0.0073(2) N1 0.0436(19) 0.039(2) 0.0400(19) 0.0028(16) 0.0166(16) 0.0063(17) N2 0.049(2) 0.0371(19) 0.044(2) 0.0044(16) 0.0194(17) 0.0072(16) N3 0.072(3) 0.075(3) 0.084(3) 0.037(3) 0.013(3) 0.033(3) N4 0.049(2) 0.0301(18) 0.0450(19) 0.0083(15) 0.0184(16) 0.0057(16) N5 0.045(2) 0.038(2) 0.048(2) 0.0090(16) 0.0084(16) -0.0036(16) N6 0.0395(18) 0.0380(19) 0.044(2) 0.0110(15) 0.0160(15) 0.0101(15) N7 0.046(2) 0.053(2) 0.056(2) 0.0164(19) 0.0271(18) 0.0125(18) N8 0.0409(19) 0.0364(19) 0.0430(19) 0.0099(15) 0.0123(15) 0.0119(15) N9 0.0392(19) 0.048(2) 0.053(2) 0.0093(18) 0.0115(16) 0.0133(17) O1 0.0357(15) 0.0560(19) 0.0441(16) -0.0063(14) 0.0136(13) 0.0076(14) O2 0.071(3) 0.120(4) 0.076(3) -0.008(2) 0.047(2) -0.001(2) O3 0.100(3) 0.084(3) 0.064(2) -0.002(2) 0.011(2) 0.056(3) O4 0.071(2) 0.061(2) 0.0495(18) 0.0138(16) 0.0196(16) 0.0343(18) O5 0.140(4) 0.081(3) 0.079(3) 0.036(2) 0.045(3) 0.024(3) O6 0.132(5) 0.159(5) 0.095(3) 0.036(4) 0.013(3) 0.096(4) O7 0.0475(17) 0.0400(16) 0.0398(15) -0.0004(13) 0.0141(13) 0.0022(13) O8 0.048(2) 0.131(4) 0.056(2) 0.012(2) 0.0202(16) 0.023(2) O9 0.127(4) 0.060(2) 0.062(2) -0.0046(19) 0.027(3) -0.013(2) O10 0.193(8) 0.126(6) 0.298(11) 0.000(7) 0.140(8) 0.020(6) O11 0.327(14) 0.197(10) 0.202(9) 0.095(8) 0.047(10) 0.141(10) O12 0.114(7) 0.158(9) 0.300(15) 0.105(10) 0.106(9) 0.073(7) O13 0.17(2) 0.21(3) 0.22(3) 0.09(3) 0.06(2) 0.10(2) P1 0.0442(6) 0.0603(8) 0.0419(6) -0.0015(5) 0.0173(5) 0.0159(6) P2 0.0676(9) 0.0683(9) 0.0502(7) 0.0199(7) 0.0148(6) 0.0291(7) P3 0.0460(7) 0.0515(7) 0.0417(6) -0.0032(5) 0.0148(5) 0.0002(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 N7 1.519(7) . ? B1 N5 1.536(7) . ? B1 N9 1.541(7) . ? B1 H1 0.9800 . ? C1 N1 1.132(6) . ? C1 Fe1 1.924(4) . ? C2 N2 1.145(6) 2_665 ? C2 Fe1 1.910(4) . ? C3 N3 1.131(6) . ? C3 Fe1 1.925(5) . ? C4 N4 1.330(6) . ? C4 C5 1.377(7) . ? C4 H4 0.9300 . ? C5 C6 1.356(8) . ? C5 H5 0.9300 . ? C6 N5 1.333(6) . ? C6 H6 0.9300 . ? C7 N6 1.313(6) . ? C7 C8 1.404(7) . ? C7 H7 0.9300 . ? C8 C9 1.349(8) . ? C8 H8 0.9300 . ? C9 N7 1.326(6) . ? C9 H9 0.9300 . ? C10 N8 1.323(6) . ? C10 C11 1.390(7) . ? C10 H10 0.9300 . ? C11 C12 1.348(8) . ? C11 H11 0.9300 . ? C12 N9 1.326(6) . ? C12 H12 0.9300 . ? C13 C17 1.341(7) . ? C13 C14 1.367(7) . ? C13 Co1 2.053(7) . ? C13 H13 0.9800 . ? C14 C15 1.382(7) . ? C14 Co1 2.036(7) . ? C14 H14 0.9800 . ? C15 C16 1.339(7) . ? C15 Co1 2.046(6) . ? C15 H15 0.9800 . ? C16 C17 1.347(7) . ? C16 Co1 2.073(7) . ? C16 H16 0.9800 . ? C17 Co1 2.065(7) . ? C17 H17 0.9800 . ? C18 O2 1.378(8) . ? C18 C19 1.456(11) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.431(7) . ? C20 O3 1.438(8) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 O5 1.393(9) . ? C22 C23 1.430(8) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 O6 1.370(11) . ? C24 C25 1.421(8) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.397(7) . ? C26 O8 1.405(7) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 O9 1.382(9) . ? C28 C29 1.467(12) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? Co1 P3 2.1507(14) . ? Co1 P1 2.1641(14) . ? Co1 P2 2.1684(17) . ? Cu1 O1 1.950(3) . ? Cu1 N2 1.962(4) . ? Cu1 N1 1.972(4) . ? Cu1 O7 1.978(3) . ? Cu1 O4 2.178(3) . ? Fe1 N8 1.962(3) . ? Fe1 N4 1.966(3) . ? Fe1 N6 1.987(3) . ? N2 C2 1.145(6) 2_665 ? N4 N5 1.354(5) . ? N6 N7 1.360(5) . ? N8 N9 1.359(5) . ? O1 P1 1.510(3) . ? O2 P1 1.587(4) . ? O3 P1 1.587(5) . ? O4 P2 1.488(3) . ? O5 P2 1.607(5) . ? O6 P2 1.576(5) . ? O7 P3 1.517(3) . ? O8 P3 1.586(4) . ? O9 P3 1.586(5) . ? O10 H10A 0.8501 . ? O10 H10B 0.8499 . ? O11 H11A 0.8499 . ? O11 H11B 0.8500 . ? O12 H12A 0.8499 . ? O12 H12B 0.8501 . ? O13 H13A 0.8500 . ? O13 H13B 0.8499 . ? 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 N7 B1 N5 107.6(4) . . ? N7 B1 N9 107.9(4) . . ? N5 B1 N9 106.9(4) . . ? N7 B1 H1 111.6 . . ? N5 B1 H1 111.5 . . ? N9 B1 H1 111.1 . . ? N1 C1 Fe1 176.9(4) . . ? N2 C2 Fe1 179.7(4) 2_665 . ? N3 C3 Fe1 179.5(5) . . ? N4 C4 C5 109.8(5) . . ? N4 C4 H4 125.1 . . ? C5 C4 H4 125.1 . . ? C6 C5 C4 105.5(5) . . ? C6 C5 H5 127.3 . . ? C4 C5 H5 127.3 . . ? N5 C6 C5 108.8(5) . . ? N5 C6 H6 125.6 . . ? C5 C6 H6 125.6 . . ? N6 C7 C8 109.4(4) . . ? N6 C7 H7 125.3 . . ? C8 C7 H7 125.3 . . ? C9 C8 C7 104.7(4) . . ? C9 C8 H8 127.6 . . ? C7 C8 H8 127.6 . . ? N7 C9 C8 109.7(5) . . ? N7 C9 H9 125.2 . . ? C8 C9 H9 125.2 . . ? N8 C10 C11 109.5(5) . . ? N8 C10 H10 125.2 . . ? C11 C10 H10 125.2 . . ? C12 C11 C10 105.4(5) . . ? C12 C11 H11 127.3 . . ? C10 C11 H11 127.3 . . ? N9 C12 C11 109.1(5) . . ? N9 C12 H12 125.5 . . ? C11 C12 H12 125.5 . . ? C17 C13 C14 109.3(8) . . ? C17 C13 Co1 71.5(4) . . ? C14 C13 Co1 69.8(4) . . ? C17 C13 H13 125.4 . . ? C14 C13 H13 125.4 . . ? Co1 C13 H13 125.4 . . ? C13 C14 C15 106.3(7) . . ? C13 C14 Co1 71.2(4) . . ? C15 C14 Co1 70.6(4) . . ? C13 C14 H14 126.7 . . ? C15 C14 H14 126.7 . . ? Co1 C14 H14 126.7 . . ? C16 C15 C14 107.2(7) . . ? C16 C15 Co1 72.1(4) . . ? C14 C15 Co1 69.8(4) . . ? C16 C15 H15 126.3 . . ? C14 C15 H15 126.3 . . ? Co1 C15 H15 126.3 . . ? C15 C16 C17 109.9(7) . . ? C15 C16 Co1 69.9(4) . . ? C17 C16 Co1 70.7(4) . . ? C15 C16 H16 125.0 . . ? C17 C16 H16 125.0 . . ? Co1 C16 H16 125.0 . . ? C13 C17 C16 107.2(8) . . ? C13 C17 Co1 70.5(4) . . ? C16 C17 Co1 71.3(4) . . ? C13 C17 H17 126.4 . . ? C16 C17 H17 126.4 . . ? Co1 C17 H17 126.4 . . ? O2 C18 C19 111.3(7) . . ? O2 C18 H18A 109.4 . . ? C19 C18 H18A 109.4 . . ? O2 C18 H18B 109.4 . . ? C19 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 O3 112.8(6) . . ? C21 C20 H20A 109.0 . . ? O3 C20 H20A 109.0 . . ? C21 C20 H20B 109.0 . . ? O3 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O5 C22 C23 114.2(8) . . ? O5 C22 H22A 108.7 . . ? C23 C22 H22A 108.7 . . ? O5 C22 H22B 108.7 . . ? C23 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O6 C24 C25 110.0(10) . . ? O6 C24 H24A 109.7 . . ? C25 C24 H24A 109.7 . . ? O6 C24 H24B 109.7 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 O8 115.6(7) . . ? C27 C26 H26A 108.4 . . ? O8 C26 H26A 108.4 . . ? C27 C26 H26B 108.4 . . ? O8 C26 H26B 108.4 . . ? H26A C26 H26B 107.4 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O9 C28 C29 111.3(7) . . ? O9 C28 H28A 109.4 . . ? C29 C28 H28A 109.4 . . ? O9 C28 H28B 109.4 . . ? C29 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C14 Co1 C15 39.59(19) . . ? C14 Co1 C13 39.0(2) . . ? C15 Co1 C13 64.9(3) . . ? C14 Co1 C17 65.1(3) . . ? C15 Co1 C17 64.7(3) . . ? C13 Co1 C17 38.0(2) . . ? C14 Co1 C16 64.4(3) . . ? C15 Co1 C16 37.93(19) . . ? C13 Co1 C16 63.2(3) . . ? C17 Co1 C16 37.99(19) . . ? C14 Co1 P3 149.5(2) . . ? C15 Co1 P3 110.0(2) . . ? C13 Co1 P3 145.8(3) . . ? C17 Co1 P3 108.1(3) . . ? C16 Co1 P3 91.7(2) . . ? C14 Co1 P1 121.2(3) . . ? C15 Co1 P1 157.4(2) . . ? C13 Co1 P1 92.5(3) . . ? C17 Co1 P1 98.2(2) . . ? C16 Co1 P1 133.1(2) . . ? P3 Co1 P1 88.74(6) . . ? C14 Co1 P2 93.3(3) . . ? C15 Co1 P2 99.0(2) . . ? C13 Co1 P2 123.6(3) . . ? C17 Co1 P2 158.4(3) . . ? C16 Co1 P2 133.6(2) . . ? P3 Co1 P2 90.32(6) . . ? P1 Co1 P2 93.22(6) . . ? O1 Cu1 N2 165.95(16) . . ? O1 Cu1 N1 88.15(13) . . ? N2 Cu1 N1 92.56(14) . . ? O1 Cu1 O7 89.00(13) . . ? N2 Cu1 O7 87.94(13) . . ? N1 Cu1 O7 170.14(15) . . ? O1 Cu1 O4 94.25(14) . . ? N2 Cu1 O4 99.60(15) . . ? N1 Cu1 O4 96.76(15) . . ? O7 Cu1 O4 92.86(14) . . ? C2 Fe1 C1 85.49(16) . . ? C2 Fe1 C3 87.84(19) . . ? C1 Fe1 C3 88.03(18) . . ? C2 Fe1 N8 93.74(16) . . ? C1 Fe1 N8 92.34(16) . . ? C3 Fe1 N8 178.40(17) . . ? C2 Fe1 N4 92.78(16) . . ? C1 Fe1 N4 178.18(16) . . ? C3 Fe1 N4 91.33(17) . . ? N8 Fe1 N4 88.34(15) . . ? C2 Fe1 N6 177.66(15) . . ? C1 Fe1 N6 93.35(15) . . ? C3 Fe1 N6 90.08(17) . . ? N8 Fe1 N6 88.34(14) . . ? N4 Fe1 N6 88.35(14) . . ? C1 N1 Cu1 173.1(4) . . ? C2 N2 Cu1 174.3(4) 2_665 . ? C4 N4 N5 106.8(4) . . ? C4 N4 Fe1 133.7(3) . . ? N5 N4 Fe1 119.5(3) . . ? C6 N5 N4 109.1(4) . . ? C6 N5 B1 132.3(4) . . ? N4 N5 B1 118.6(3) . . ? C7 N6 N7 107.4(4) . . ? C7 N6 Fe1 132.8(3) . . ? N7 N6 Fe1 119.8(3) . . ? C9 N7 N6 108.8(4) . . ? C9 N7 B1 133.5(4) . . ? N6 N7 B1 117.7(4) . . ? C10 N8 N9 106.7(4) . . ? C10 N8 Fe1 133.7(3) . . ? N9 N8 Fe1 119.7(3) . . ? C12 N9 N8 109.4(4) . . ? C12 N9 B1 132.5(4) . . ? N8 N9 B1 118.2(4) . . ? P1 O1 Cu1 126.10(18) . . ? C18 O2 P1 126.5(4) . . ? C20 O3 P1 122.7(4) . . ? P2 O4 Cu1 122.22(19) . . ? C22 O5 P2 121.1(5) . . ? C24 O6 P2 128.5(6) . . ? P3 O7 Cu1 124.0(2) . . ? C26 O8 P3 120.8(4) . . ? C28 O9 P3 126.9(4) . . ? H10A O10 H10B 108.3 . . ? H11A O11 H11B 108.7 . . ? H12A O12 H12B 108.0 . . ? H13A O13 H13B 107.8 . . ? O1 P1 O3 110.6(2) . . ? O1 P1 O2 107.4(2) . . ? O3 P1 O2 100.6(3) . . ? O1 P1 Co1 119.38(13) . . ? O3 P1 Co1 105.66(17) . . ? O2 P1 Co1 111.6(2) . . ? O4 P2 O6 109.0(3) . . ? O4 P2 O5 109.8(3) . . ? O6 P2 O5 100.3(3) . . ? O4 P2 Co1 119.15(15) . . ? O6 P2 Co1 108.8(2) . . ? O5 P2 Co1 108.1(2) . . ? O7 P3 O9 107.3(2) . . ? O7 P3 O8 109.9(2) . . ? O9 P3 O8 101.9(3) . . ? O7 P3 Co1 118.25(13) . . ? O9 P3 Co1 109.55(18) . . ? O8 P3 Co1 108.74(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 N4 C4 C5 C6 -0.2(6) . . . . ? C4 C5 C6 N5 0.5(6) . . . . ? N6 C7 C8 C9 0.7(6) . . . . ? C7 C8 C9 N7 -0.6(7) . . . . ? N8 C10 C11 C12 0.2(6) . . . . ? C10 C11 C12 N9 -0.6(6) . . . . ? C17 C13 C14 C15 1.4(8) . . . . ? Co1 C13 C14 C15 62.2(5) . . . . ? C17 C13 C14 Co1 -60.8(5) . . . . ? C13 C14 C15 C16 0.3(8) . . . . ? Co1 C14 C15 C16 62.9(5) . . . . ? C13 C14 C15 Co1 -62.6(5) . . . . ? C14 C15 C16 C17 -1.8(8) . . . . ? Co1 C15 C16 C17 59.5(5) . . . . ? C14 C15 C16 Co1 -61.4(5) . . . . ? C14 C13 C17 C16 -2.5(8) . . . . ? Co1 C13 C17 C16 -62.3(5) . . . . ? C14 C13 C17 Co1 59.8(5) . . . . ? C15 C16 C17 C13 2.7(8) . . . . ? Co1 C16 C17 C13 61.8(5) . . . . ? C15 C16 C17 Co1 -59.1(5) . . . . ? C13 C14 Co1 C15 115.8(7) . . . . ? C15 C14 Co1 C13 -115.8(7) . . . . ? C13 C14 Co1 C17 36.1(4) . . . . ? C15 C14 Co1 C17 -79.7(5) . . . . ? C13 C14 Co1 C16 78.3(5) . . . . ? C15 C14 Co1 C16 -37.5(4) . . . . ? C13 C14 Co1 P3 119.7(6) . . . . ? C15 C14 Co1 P3 3.9(9) . . . . ? C13 C14 Co1 P1 -48.3(6) . . . . ? C15 C14 Co1 P1 -164.1(4) . . . . ? C13 C14 Co1 P2 -144.1(5) . . . . ? C15 C14 Co1 P2 100.1(5) . . . . ? C16 C15 Co1 C14 -116.7(7) . . . . ? C16 C15 Co1 C13 -78.0(5) . . . . ? C14 C15 Co1 C13 38.8(4) . . . . ? C16 C15 Co1 C17 -35.8(4) . . . . ? C14 C15 Co1 C17 80.9(5) . . . . ? C14 C15 Co1 C16 116.7(7) . . . . ? C16 C15 Co1 P3 65.4(5) . . . . ? C14 C15 Co1 P3 -177.9(5) . . . . ? C16 C15 Co1 P1 -79.1(8) . . . . ? C14 C15 Co1 P1 37.6(9) . . . . ? C16 C15 Co1 P2 159.0(4) . . . . ? C14 C15 Co1 P2 -84.3(5) . . . . ? C17 C13 Co1 C14 119.6(7) . . . . ? C17 C13 Co1 C15 80.3(5) . . . . ? C14 C13 Co1 C15 -39.3(4) . . . . ? C14 C13 Co1 C17 -119.6(7) . . . . ? C17 C13 Co1 C16 38.0(4) . . . . ? C14 C13 Co1 C16 -81.6(5) . . . . ? C17 C13 Co1 P3 -8.7(8) . . . . ? C14 C13 Co1 P3 -128.3(5) . . . . ? C17 C13 Co1 P1 -100.1(5) . . . . ? C14 C13 Co1 P1 140.3(5) . . . . ? C17 C13 Co1 P2 164.3(4) . . . . ? C14 C13 Co1 P2 44.7(6) . . . . ? C13 C17 Co1 C14 -37.1(4) . . . . ? C16 C17 Co1 C14 79.6(5) . . . . ? C13 C17 Co1 C15 -81.0(5) . . . . ? C16 C17 Co1 C15 35.7(4) . . . . ? C16 C17 Co1 C13 116.8(7) . . . . ? C13 C17 Co1 C16 -116.8(7) . . . . ? C13 C17 Co1 P3 174.9(5) . . . . ? C16 C17 Co1 P3 -68.4(5) . . . . ? C13 C17 Co1 P1 83.5(5) . . . . ? C16 C17 Co1 P1 -159.7(5) . . . . ? C13 C17 Co1 P2 -37.7(9) . . . . ? C16 C17 Co1 P2 79.0(9) . . . . ? C15 C16 Co1 C14 39.1(4) . . . . ? C17 C16 Co1 C14 -81.7(5) . . . . ? C17 C16 Co1 C15 -120.8(7) . . . . ? C15 C16 Co1 C13 82.8(5) . . . . ? C17 C16 Co1 C13 -38.0(4) . . . . ? C15 C16 Co1 C17 120.8(7) . . . . ? C15 C16 Co1 P3 -121.3(4) . . . . ? C17 C16 Co1 P3 117.9(5) . . . . ? C15 C16 Co1 P1 148.9(4) . . . . ? C17 C16 Co1 P1 28.1(6) . . . . ? C15 C16 Co1 P2 -29.3(6) . . . . ? C17 C16 Co1 P2 -150.1(5) . . . . ? N2 C2 Fe1 C1 -26(80) 2_665 . . . ? N2 C2 Fe1 C3 -114(80) 2_665 . . . ? N2 C2 Fe1 N8 66(80) 2_665 . . . ? N2 C2 Fe1 N4 154(100) 2_665 . . . ? N2 C2 Fe1 N6 -87(82) 2_665 . . . ? N1 C1 Fe1 C2 -40(7) . . . . ? N1 C1 Fe1 C3 48(7) . . . . ? N1 C1 Fe1 N8 -133(7) . . . . ? N1 C1 Fe1 N4 -21(11) . . . . ? N1 C1 Fe1 N6 138(7) . . . . ? N3 C3 Fe1 C2 173(100) . . . . ? N3 C3 Fe1 C1 87(52) . . . . ? N3 C3 Fe1 N8 -17(56) . . . . ? N3 C3 Fe1 N4 -95(52) . . . . ? N3 C3 Fe1 N6 -6(52) . . . . ? Fe1 C1 N1 Cu1 -41(9) . . . . ? O1 Cu1 N1 C1 -112(3) . . . . ? N2 Cu1 N1 C1 82(3) . . . . ? O7 Cu1 N1 C1 175(3) . . . . ? O4 Cu1 N1 C1 -18(3) . . . . ? O1 Cu1 N2 C2 88(4) . . . 2_665 ? N1 Cu1 N2 C2 -179(100) . . . 2_665 ? O7 Cu1 N2 C2 10(4) . . . 2_665 ? O4 Cu1 N2 C2 -82(4) . . . 2_665 ? C5 C4 N4 N5 -0.2(5) . . . . ? C5 C4 N4 Fe1 180.0(3) . . . . ? C2 Fe1 N4 C4 41.1(4) . . . . ? C1 Fe1 N4 C4 23(5) . . . . ? C3 Fe1 N4 C4 -46.8(4) . . . . ? N8 Fe1 N4 C4 134.7(4) . . . . ? N6 Fe1 N4 C4 -136.9(4) . . . . ? C2 Fe1 N4 N5 -138.8(3) . . . . ? C1 Fe1 N4 N5 -157(5) . . . . ? C3 Fe1 N4 N5 133.3(3) . . . . ? N8 Fe1 N4 N5 -45.1(3) . . . . ? N6 Fe1 N4 N5 43.3(3) . . . . ? C5 C6 N5 N4 -0.6(6) . . . . ? C5 C6 N5 B1 179.0(5) . . . . ? C4 N4 N5 C6 0.5(5) . . . . ? Fe1 N4 N5 C6 -179.6(3) . . . . ? C4 N4 N5 B1 -179.2(4) . . . . ? Fe1 N4 N5 B1 0.7(5) . . . . ? N7 B1 N5 C6 121.7(5) . . . . ? N9 B1 N5 C6 -122.6(5) . . . . ? N7 B1 N5 N4 -58.7(5) . . . . ? N9 B1 N5 N4 57.1(5) . . . . ? C8 C7 N6 N7 -0.5(5) . . . . ? C8 C7 N6 Fe1 -179.1(3) . . . . ? C2 Fe1 N6 C7 15(4) . . . . ? C1 Fe1 N6 C7 -44.9(4) . . . . ? C3 Fe1 N6 C7 43.1(4) . . . . ? N8 Fe1 N6 C7 -137.2(4) . . . . ? N4 Fe1 N6 C7 134.4(4) . . . . ? C2 Fe1 N6 N7 -163(4) . . . . ? C1 Fe1 N6 N7 136.6(3) . . . . ? C3 Fe1 N6 N7 -135.3(3) . . . . ? N8 Fe1 N6 N7 44.4(3) . . . . ? N4 Fe1 N6 N7 -44.0(3) . . . . ? C8 C9 N7 N6 0.3(6) . . . . ? C8 C9 N7 B1 179.3(6) . . . . ? C7 N6 N7 C9 0.1(5) . . . . ? Fe1 N6 N7 C9 178.9(3) . . . . ? C7 N6 N7 B1 -179.0(4) . . . . ? Fe1 N6 N7 B1 -0.2(5) . . . . ? N5 B1 N7 C9 -121.1(6) . . . . ? N9 B1 N7 C9 123.8(6) . . . . ? N5 B1 N7 N6 57.7(5) . . . . ? N9 B1 N7 N6 -57.4(5) . . . . ? C11 C10 N8 N9 0.2(5) . . . . ? C11 C10 N8 Fe1 -179.9(3) . . . . ? C2 Fe1 N8 C10 -42.5(4) . . . . ? C1 Fe1 N8 C10 43.1(4) . . . . ? C3 Fe1 N8 C10 147(6) . . . . ? N4 Fe1 N8 C10 -135.2(4) . . . . ? N6 Fe1 N8 C10 136.4(4) . . . . ? C2 Fe1 N8 N9 137.4(3) . . . . ? C1 Fe1 N8 N9 -137.0(3) . . . . ? C3 Fe1 N8 N9 -33(6) . . . . ? N4 Fe1 N8 N9 44.7(3) . . . . ? N6 Fe1 N8 N9 -43.7(3) . . . . ? C11 C12 N9 N8 0.8(6) . . . . ? C11 C12 N9 B1 -179.7(5) . . . . ? C10 N8 N9 C12 -0.6(5) . . . . ? Fe1 N8 N9 C12 179.5(3) . . . . ? C10 N8 N9 B1 179.8(4) . . . . ? Fe1 N8 N9 B1 -0.1(5) . . . . ? N7 B1 N9 C12 -121.3(5) . . . . ? N5 B1 N9 C12 123.2(5) . . . . ? N7 B1 N9 N8 58.2(5) . . . . ? N5 B1 N9 N8 -57.3(5) . . . . ? N2 Cu1 O1 P1 -110.7(5) . . . . ? N1 Cu1 O1 P1 156.2(3) . . . . ? O7 Cu1 O1 P1 -33.3(3) . . . . ? O4 Cu1 O1 P1 59.5(3) . . . . ? C19 C18 O2 P1 148.4(7) . . . . ? C21 C20 O3 P1 -172.5(6) . . . . ? O1 Cu1 O4 P2 -28.0(3) . . . . ? N2 Cu1 O4 P2 149.6(3) . . . . ? N1 Cu1 O4 P2 -116.6(3) . . . . ? O7 Cu1 O4 P2 61.2(3) . . . . ? C23 C22 O5 P2 165.9(7) . . . . ? C25 C24 O6 P2 -132.0(9) . . . . ? O1 Cu1 O7 P3 70.3(2) . . . . ? N2 Cu1 O7 P3 -123.4(2) . . . . ? N1 Cu1 O7 P3 143.5(7) . . . . ? O4 Cu1 O7 P3 -23.9(2) . . . . ? C27 C26 O8 P3 -158.2(6) . . . . ? C29 C28 O9 P3 166.9(7) . . . . ? Cu1 O1 P1 O3 96.2(3) . . . . ? Cu1 O1 P1 O2 -154.9(3) . . . . ? Cu1 O1 P1 Co1 -26.7(3) . . . . ? C20 O3 P1 O1 31.5(6) . . . . ? C20 O3 P1 O2 -81.8(6) . . . . ? C20 O3 P1 Co1 162.0(5) . . . . ? C18 O2 P1 O1 19.5(8) . . . . ? C18 O2 P1 O3 135.2(7) . . . . ? C18 O2 P1 Co1 -113.1(7) . . . . ? C14 Co1 P1 O1 -128.0(4) . . . . ? C15 Co1 P1 O1 -155.0(6) . . . . ? C13 Co1 P1 O1 -156.0(3) . . . . ? C17 Co1 P1 O1 166.2(3) . . . . ? C16 Co1 P1 O1 149.2(3) . . . . ? P3 Co1 P1 O1 58.11(18) . . . . ? P2 Co1 P1 O1 -32.15(18) . . . . ? C14 Co1 P1 O3 106.8(4) . . . . ? C15 Co1 P1 O3 79.7(6) . . . . ? C13 Co1 P1 O3 78.7(3) . . . . ? C17 Co1 P1 O3 40.9(3) . . . . ? C16 Co1 P1 O3 23.9(3) . . . . ? P3 Co1 P1 O3 -67.15(18) . . . . ? P2 Co1 P1 O3 -157.41(18) . . . . ? C14 Co1 P1 O2 -1.7(4) . . . . ? C15 Co1 P1 O2 -28.7(7) . . . . ? C13 Co1 P1 O2 -29.8(4) . . . . ? C17 Co1 P1 O2 -67.6(4) . . . . ? C16 Co1 P1 O2 -84.6(4) . . . . ? P3 Co1 P1 O2 -175.6(2) . . . . ? P2 Co1 P1 O2 94.1(2) . . . . ? Cu1 O4 P2 O6 -153.9(3) . . . . ? Cu1 O4 P2 O5 97.1(3) . . . . ? Cu1 O4 P2 Co1 -28.2(3) . . . . ? C24 O6 P2 O4 0.1(9) . . . . ? C24 O6 P2 O5 115.4(9) . . . . ? C24 O6 P2 Co1 -131.3(8) . . . . ? C22 O5 P2 O4 31.1(7) . . . . ? C22 O5 P2 O6 -83.6(7) . . . . ? C22 O5 P2 Co1 162.6(6) . . . . ? C14 Co1 P2 O4 -179.8(3) . . . . ? C15 Co1 P2 O4 -140.4(3) . . . . ? C13 Co1 P2 O4 153.8(3) . . . . ? C17 Co1 P2 O4 -179.3(6) . . . . ? C16 Co1 P2 O4 -122.7(3) . . . . ? P3 Co1 P2 O4 -30.08(19) . . . . ? P1 Co1 P2 O4 58.68(19) . . . . ? C14 Co1 P2 O6 -54.0(4) . . . . ? C15 Co1 P2 O6 -14.6(3) . . . . ? C13 Co1 P2 O6 -80.4(4) . . . . ? C17 Co1 P2 O6 -53.5(7) . . . . ? C16 Co1 P2 O6 3.1(4) . . . . ? P3 Co1 P2 O6 95.7(3) . . . . ? P1 Co1 P2 O6 -175.5(3) . . . . ? C14 Co1 P2 O5 54.0(3) . . . . ? C15 Co1 P2 O5 93.4(3) . . . . ? C13 Co1 P2 O5 27.6(4) . . . . ? C17 Co1 P2 O5 54.5(7) . . . . ? C16 Co1 P2 O5 111.1(4) . . . . ? P3 Co1 P2 O5 -156.3(2) . . . . ? P1 Co1 P2 O5 -67.5(2) . . . . ? Cu1 O7 P3 O9 -161.5(3) . . . . ? Cu1 O7 P3 O8 88.6(3) . . . . ? Cu1 O7 P3 Co1 -37.1(3) . . . . ? C28 O9 P3 O7 -12.4(8) . . . . ? C28 O9 P3 O8 103.1(7) . . . . ? C28 O9 P3 Co1 -141.9(7) . . . . ? C26 O8 P3 O7 35.9(6) . . . . ? C26 O8 P3 O9 -77.6(5) . . . . ? C26 O8 P3 Co1 166.8(5) . . . . ? C14 Co1 P3 O7 164.1(6) . . . . ? C15 Co1 P3 O7 166.7(3) . . . . ? C13 Co1 P3 O7 -118.8(5) . . . . ? C17 Co1 P3 O7 -124.4(3) . . . . ? C16 Co1 P3 O7 -159.3(3) . . . . ? P1 Co1 P3 O7 -26.19(17) . . . . ? P2 Co1 P3 O7 67.02(17) . . . . ? C14 Co1 P3 O9 -72.6(6) . . . . ? C15 Co1 P3 O9 -70.0(3) . . . . ? C13 Co1 P3 O9 4.5(5) . . . . ? C17 Co1 P3 O9 -1.1(3) . . . . ? C16 Co1 P3 O9 -36.0(3) . . . . ? P1 Co1 P3 O9 97.1(2) . . . . ? P2 Co1 P3 O9 -169.7(2) . . . . ? C14 Co1 P3 O8 37.9(6) . . . . ? C15 Co1 P3 O8 40.5(3) . . . . ? C13 Co1 P3 O8 115.0(5) . . . . ? C17 Co1 P3 O8 109.4(3) . . . . ? C16 Co1 P3 O8 74.5(3) . . . . ? P1 Co1 P3 O8 -152.37(19) . . . . ? P2 Co1 P3 O8 -59.16(19) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.221 _refine_diff_density_min -0.903 _refine_diff_density_rms 0.096 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 786918' #TrackingRef '- cif-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H94 B2 Co2 Cu2 Fe2 N22 O18 P6, 4(C H4 O), H2 O' _chemical_formula_sum 'C68 H112 B2 Co2 Cu2 Fe2 N22 O23 P6' _chemical_formula_weight 2169.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.660(3) _cell_length_b 14.156(4) _cell_length_c 16.840(5) _cell_angle_alpha 70.254(4) _cell_angle_beta 86.355(4) _cell_angle_gamma 74.224(4) _cell_volume 2516.4(12) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1122.0 _exptl_absorpt_coefficient_mu 1.187 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2412 _exptl_absorpt_correction_T_max 0.2854 _exptl_absorpt_process_details 'SADABS,2000; Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 12627 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0861 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8728 _reflns_number_gt 5099 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.1374P)^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 8728 _refine_ls_number_parameters 602 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1275 _refine_ls_R_factor_gt 0.0733 _refine_ls_wR_factor_ref 0.2246 _refine_ls_wR_factor_gt 0.1955 _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_restrained_S_all 0.964 _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 B1 B 0.3980(8) 0.2443(7) 0.5083(6) 0.059(2) Uani 1 1 d . . . C1 C 0.0589(6) 0.1709(5) 0.4587(4) 0.0475(16) Uani 1 1 d . . . C2 C 0.1687(6) 0.0167(6) 0.5896(4) 0.0472(16) Uani 1 1 d . . . C3 C 0.0479(7) 0.1990(6) 0.6084(5) 0.0587(19) Uani 1 1 d . . . C4 C 0.3006(8) 0.0959(7) 0.7089(5) 0.073(2) Uani 1 1 d . . . H4 H 0.2493 0.0592 0.7417 0.088 Uiso 1 1 calc R . . C5 C 0.3996(9) 0.1134(8) 0.7377(6) 0.088(3) Uani 1 1 d . . . H5 H 0.4266 0.0916 0.7935 0.106 Uiso 1 1 calc R . . C6 C 0.4495(8) 0.1686(7) 0.6683(6) 0.070(2) Uani 1 1 d . . . H6 H 0.5179 0.1904 0.6683 0.084 Uiso 1 1 calc R . . C7 C 0.0943(7) 0.3907(6) 0.4594(5) 0.061(2) Uani 1 1 d . . . H7 H 0.0137 0.3936 0.4581 0.073 Uiso 1 1 calc R . . C8 C 0.1400(8) 0.4758(6) 0.4293(6) 0.072(2) Uani 1 1 d . . . H8 H 0.0979 0.5454 0.4063 0.086 Uiso 1 1 calc R . . C9 C 0.2590(8) 0.4360(6) 0.4405(5) 0.066(2) Uani 1 1 d . . . H9 H 0.3150 0.4742 0.4249 0.080 Uiso 1 1 calc R . . C10 C 0.3293(7) 0.0683(5) 0.4171(5) 0.0564(19) Uani 1 1 d . . . H10 H 0.2795 0.0300 0.4105 0.068 Uiso 1 1 calc R . . C11 C 0.4317(8) 0.0743(6) 0.3755(5) 0.069(2) Uani 1 1 d . . . H11 H 0.4646 0.0417 0.3366 0.083 Uiso 1 1 calc R . . C12 C 0.4763(7) 0.1378(6) 0.4022(5) 0.060(2) Uani 1 1 d . . . H12 H 0.5457 0.1578 0.3839 0.072 Uiso 1 1 calc R . . C13 C 0.6227(10) 0.3730(10) 0.4952(8) 0.111(4) Uani 1 1 d . . . H13 H 0.6491 0.4303 0.4927 0.133 Uiso 1 1 calc R . . C14 C 0.6959(9) 0.2788(9) 0.5027(7) 0.100(3) Uani 1 1 d . . . H14 H 0.7786 0.2588 0.5079 0.120 Uiso 1 1 calc R . . C15 C 0.6248(8) 0.2201(8) 0.5011(7) 0.092(3) Uani 1 1 d . . . H15 H 0.6488 0.1512 0.5027 0.110 Uiso 1 1 calc R . . C16 C -0.3518(10) 0.5011(9) 0.0246(6) 0.093(3) Uani 1 1 d . . . H16 H -0.4359 0.5094 0.0388 0.111 Uiso 1 1 calc R . . C17 C -0.2822(10) 0.5568(8) 0.0376(6) 0.095(3) Uani 1 1 d . . . H17 H -0.3075 0.6124 0.0623 0.114 Uiso 1 1 calc R . . C18 C -0.1694(9) 0.5245(7) 0.0078(5) 0.078(3) Uani 1 1 d . . . H18 H -0.1021 0.5534 0.0084 0.094 Uiso 1 1 calc R . . C19 C -0.1686(10) 0.4479(8) -0.0243(5) 0.082(3) Uani 1 1 d . . . H19 H -0.1023 0.4123 -0.0515 0.099 Uiso 1 1 calc R . . C20 C -0.2874(12) 0.4325(9) -0.0125(6) 0.093(4) Uani 1 1 d . . . H20 H -0.3168 0.3841 -0.0305 0.111 Uiso 1 1 calc R . . C21 C -0.1426(13) 0.5784(10) 0.2640(9) 0.128(5) Uani 1 1 d D . . H21A H -0.0746 0.5243 0.2950 0.154 Uiso 1 1 calc R . . H21B H -0.1129 0.6376 0.2321 0.154 Uiso 1 1 calc R . . C22 C -0.2104(16) 0.6058(15) 0.3181(12) 0.198(9) Uani 1 1 d D . . H22A H -0.2879 0.6444 0.2926 0.297 Uiso 1 1 calc R . . H22B H -0.1781 0.6488 0.3389 0.297 Uiso 1 1 calc R . . H22C H -0.2170 0.5452 0.3641 0.297 Uiso 1 1 calc R . . C23 C 0.1053(10) 0.3669(11) 0.2370(8) 0.134(5) Uani 1 1 d D . . H23A H 0.0742 0.3651 0.2922 0.161 Uiso 1 1 calc R . . H23B H 0.1181 0.2968 0.2358 0.161 Uiso 1 1 calc R . . C24 C 0.2081(10) 0.3767(12) 0.2402(8) 0.149(6) Uani 1 1 d D . . H24A H 0.2609 0.3368 0.2100 0.223 Uiso 1 1 calc R . . H24B H 0.2355 0.3522 0.2980 0.223 Uiso 1 1 calc R . . H24C H 0.2069 0.4488 0.2150 0.223 Uiso 1 1 calc R . . C25 C 0.1350(11) 0.1950(10) 0.0720(8) 0.118(4) Uani 1 1 d . . . H25A H 0.1229 0.1277 0.1050 0.142 Uiso 1 1 calc R . . H25B H 0.1988 0.2054 0.0995 0.142 Uiso 1 1 calc R . . C26 C 0.1712(13) 0.1935(11) -0.0109(9) 0.147(6) Uani 1 1 d . . . H26A H 0.1282 0.1550 -0.0290 0.221 Uiso 1 1 calc R . . H26B H 0.2552 0.1609 -0.0094 0.221 Uiso 1 1 calc R . . H26C H 0.1544 0.2636 -0.0497 0.221 Uiso 1 1 calc R . . C27 C -0.1470(13) 0.0892(10) 0.1258(8) 0.121(4) Uani 1 1 d . . . H27A H -0.0821 0.0490 0.1669 0.145 Uiso 1 1 calc R . . H27B H -0.2193 0.1012 0.1570 0.145 Uiso 1 1 calc R . . C28 C -0.1586(18) 0.0305(12) 0.0790(11) 0.186(8) Uani 1 1 d . . . H28A H -0.1102 -0.0394 0.1042 0.280 Uiso 1 1 calc R . . H28B H -0.1332 0.0595 0.0228 0.280 Uiso 1 1 calc R . . H28C H -0.2406 0.0301 0.0771 0.280 Uiso 1 1 calc R . . C29 C -0.4766(10) 0.2214(10) 0.1741(7) 0.121(5) Uani 1 1 d . . . H29A H -0.4263 0.1583 0.2130 0.146 Uiso 1 1 calc R . . H29B H -0.5348 0.2537 0.2074 0.146 Uiso 1 1 calc R . . C30 C -0.5342(11) 0.1943(10) 0.1250(8) 0.139(5) Uani 1 1 d . . . H30A H -0.5867 0.2553 0.0869 0.208 Uiso 1 1 calc R . . H30B H -0.5798 0.1488 0.1587 0.208 Uiso 1 1 calc R . . H30C H -0.4782 0.1588 0.0933 0.208 Uiso 1 1 calc R . . C31 C -0.4648(13) 0.4463(11) 0.2753(9) 0.141(5) Uani 1 1 d . . . H31A H -0.3922 0.4445 0.3015 0.170 Uiso 1 1 calc R . . H31B H -0.4999 0.3946 0.3145 0.170 Uiso 1 1 calc R . . C32 C -0.5500(16) 0.5518(12) 0.2564(11) 0.199(9) Uani 1 1 d . . . H32A H -0.5221 0.6006 0.2098 0.299 Uiso 1 1 calc R . . H32B H -0.5553 0.5733 0.3051 0.299 Uiso 1 1 calc R . . H32C H -0.6272 0.5493 0.2421 0.299 Uiso 1 1 calc R . . C33 C 0.146(2) 0.9634(19) 0.3141(16) 0.223(11) Uani 1 1 d . . . H33A H 0.0974 0.9857 0.3561 0.335 Uiso 1 1 calc R . . H33B H 0.2092 0.9030 0.3414 0.335 Uiso 1 1 calc RD . . H33C H 0.0979 0.9464 0.2794 0.335 Uiso 1 1 calc RD . . C34 C 0.879(3) 0.271(3) 0.8278(19) 0.152(12) Uani 0.50 1 d P . . H34A H 0.8315 0.2828 0.8741 0.228 Uiso 0.50 1 d PR . . H34B H 0.9062 0.3311 0.7980 0.228 Uiso 0.50 1 d PR . . H34C H 0.9458 0.2115 0.8489 0.228 Uiso 0.50 1 d PR . . C35 C 0.540(10) 0.042(8) 0.940(4) 0.34(6) Uani 0.50 1 d P . . H35A H 0.4573 0.0418 0.9398 0.516 Uiso 0.50 1 d PR . . H35B H 0.5718 0.0106 0.9969 0.516 Uiso 0.50 1 d PR . . H35C H 0.5835 0.0033 0.9058 0.516 Uiso 0.50 1 d PR . . Co1 Co -0.20886(8) 0.40136(8) 0.10345(6) 0.0539(3) Uani 1 1 d . . . Cu1 Cu -0.13884(7) 0.20868(6) 0.32877(5) 0.0468(3) Uani 1 1 d . . . Fe1 Fe 0.17636(8) 0.15792(7) 0.54023(6) 0.0425(3) Uani 1 1 d . . . N1 N -0.0100(5) 0.1775(4) 0.4113(4) 0.0499(14) Uani 1 1 d . . . N2 N -0.1628(5) 0.0692(5) 0.3815(4) 0.0562(16) Uani 1 1 d . . . N3 N -0.0276(8) 0.2262(7) 0.6494(5) 0.095(3) Uani 1 1 d . . . N4 N 0.2933(5) 0.1420(4) 0.6250(4) 0.0515(15) Uani 1 1 d . . . N5 N 0.3855(5) 0.1856(4) 0.6024(4) 0.0523(15) Uani 1 1 d . . . N6 N 0.1806(5) 0.3041(4) 0.4906(3) 0.0459(13) Uani 1 1 d . . . N7 N 0.2840(5) 0.3312(4) 0.4782(4) 0.0484(14) Uani 1 1 d . . . N8 N 0.3089(5) 0.1237(4) 0.4685(3) 0.0453(13) Uani 1 1 d . . . N9 N 0.4029(5) 0.1667(4) 0.4596(4) 0.0486(14) Uani 1 1 d . . . N10 N 0.5111(6) 0.2792(5) 0.4969(5) 0.077(2) Uani 1 1 d . . . N11 N 0.5090(7) 0.3752(6) 0.4919(6) 0.097(3) Uani 1 1 d . . . O1 O -0.1324(5) 0.3531(4) 0.2933(3) 0.0579(13) Uani 1 1 d . . . O2 O -0.1816(6) 0.5405(4) 0.2024(4) 0.0839(19) Uani 1 1 d . . . O3 O 0.0115(5) 0.4236(5) 0.1831(3) 0.0748(17) Uani 1 1 d . . . O4 O -0.0413(4) 0.1856(4) 0.2164(3) 0.0585(13) Uani 1 1 d . . . O5 O 0.0306(5) 0.2724(5) 0.0717(4) 0.0857(18) Uani 1 1 d . . . O6 O -0.1260(7) 0.1838(5) 0.0824(4) 0.097(2) Uani 1 1 d . . . O7 O -0.2939(4) 0.2511(4) 0.2717(3) 0.0576(13) Uani 1 1 d . . . O8 O -0.4036(6) 0.2903(6) 0.1360(4) 0.099(2) Uani 1 1 d . . . O9 O -0.4393(6) 0.4241(6) 0.2037(5) 0.116(3) Uani 1 1 d . . . O10 O 0.1916(18) 1.0391(16) 0.2666(12) 0.272(9) Uani 1 1 d . . . H10A H 0.1347 1.0939 0.2479 0.326 Uiso 1 1 d R . . O11 O 0.8129(18) 0.2530(17) 0.7760(13) 0.157(8) Uani 0.50 1 d P . . H11A H 0.8564 0.2407 0.7363 0.189 Uiso 0.50 1 d PR . . O12 O 0.549(7) 0.141(6) 0.910(3) 0.34(4) Uani 0.50 1 d P . . H12A H 0.5968 0.1401 0.8702 0.410 Uiso 0.50 1 d PR . . O13 O 0.293(2) 0.918(2) 0.1894(17) 0.220(11) Uani 0.50 1 d P . . H13A H 0.2564 0.9593 0.2150 0.264 Uiso 0.50 1 d PRD . . H13B H 0.2601 0.8685 0.2001 0.264 Uiso 0.50 1 d PR . . P1 P -0.12491(18) 0.42406(15) 0.20354(12) 0.0541(5) Uani 1 1 d . . . P2 P -0.08132(18) 0.25109(16) 0.12759(13) 0.0572(5) Uani 1 1 d . . . P3 P -0.33453(17) 0.33446(17) 0.18790(13) 0.0616(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.049(5) 0.052(5) 0.088(7) -0.030(5) 0.010(5) -0.024(4) C1 0.049(4) 0.045(4) 0.050(4) -0.012(3) 0.003(3) -0.021(3) C2 0.043(4) 0.054(4) 0.043(4) -0.010(3) 0.000(3) -0.019(3) C3 0.053(5) 0.072(5) 0.057(5) -0.019(4) 0.008(4) -0.029(4) C4 0.070(6) 0.090(6) 0.060(5) -0.021(5) -0.013(4) -0.024(5) C5 0.079(7) 0.112(8) 0.076(6) -0.037(6) -0.032(5) -0.015(6) C6 0.061(5) 0.077(5) 0.085(6) -0.033(5) -0.010(5) -0.028(5) C7 0.053(5) 0.050(4) 0.076(5) -0.018(4) 0.010(4) -0.012(4) C8 0.065(5) 0.050(4) 0.097(6) -0.025(4) 0.006(5) -0.009(4) C9 0.067(5) 0.048(4) 0.090(6) -0.023(4) 0.003(4) -0.023(4) C10 0.073(5) 0.041(4) 0.061(5) -0.023(4) 0.001(4) -0.017(4) C11 0.071(6) 0.065(5) 0.077(6) -0.035(4) 0.034(5) -0.021(4) C12 0.050(4) 0.050(4) 0.083(5) -0.029(4) 0.022(4) -0.015(4) C13 0.078(7) 0.110(9) 0.174(12) -0.064(8) -0.001(7) -0.052(7) C14 0.054(6) 0.107(8) 0.157(11) -0.058(8) 0.000(6) -0.034(6) C15 0.051(5) 0.087(6) 0.146(9) -0.044(6) 0.006(6) -0.028(5) C16 0.072(7) 0.112(8) 0.073(7) 0.013(6) -0.031(5) -0.038(7) C17 0.095(8) 0.072(6) 0.080(7) 0.013(5) -0.026(6) -0.001(6) C18 0.070(6) 0.076(6) 0.065(5) 0.020(5) -0.015(5) -0.034(5) C19 0.095(8) 0.090(7) 0.054(5) -0.007(5) -0.002(5) -0.032(6) C20 0.136(10) 0.100(8) 0.049(5) 0.005(5) -0.038(6) -0.071(8) C21 0.157(14) 0.102(9) 0.127(11) -0.050(8) -0.012(10) -0.018(9) C22 0.189(19) 0.22(2) 0.200(18) -0.137(16) 0.012(14) 0.006(15) C23 0.074(8) 0.185(13) 0.109(9) 0.007(9) -0.022(7) -0.046(8) C24 0.068(8) 0.223(16) 0.128(11) -0.031(11) -0.022(7) -0.025(9) C25 0.087(8) 0.124(10) 0.129(10) -0.038(8) 0.041(7) -0.017(7) C26 0.154(13) 0.140(12) 0.176(14) -0.097(11) 0.076(11) -0.045(10) C27 0.169(13) 0.125(10) 0.115(9) -0.056(8) 0.022(8) -0.095(10) C28 0.29(2) 0.148(13) 0.186(15) -0.103(12) 0.078(15) -0.119(15) C29 0.104(9) 0.162(12) 0.108(9) -0.013(8) -0.004(7) -0.091(9) C30 0.108(10) 0.155(11) 0.164(12) -0.020(9) -0.038(9) -0.085(9) C31 0.131(12) 0.116(10) 0.137(12) -0.029(9) 0.035(10) 0.009(9) C32 0.195(18) 0.125(12) 0.210(17) -0.035(12) 0.082(14) 0.021(12) C33 0.22(3) 0.24(3) 0.24(3) -0.08(2) -0.06(2) -0.10(2) C34 0.16(3) 0.21(3) 0.17(3) -0.15(3) 0.09(2) -0.10(2) C35 0.29(7) 0.6(2) 0.12(5) -0.08(8) -0.04(5) -0.18(12) Co1 0.0426(5) 0.0624(6) 0.0499(6) -0.0010(5) -0.0078(4) -0.0235(5) Cu1 0.0429(5) 0.0472(5) 0.0488(5) -0.0056(4) -0.0060(4) -0.0211(4) Fe1 0.0396(5) 0.0446(5) 0.0461(6) -0.0126(4) -0.0001(4) -0.0184(4) N1 0.045(3) 0.048(3) 0.053(3) -0.008(3) -0.006(3) -0.017(3) N2 0.054(4) 0.054(4) 0.058(4) -0.003(3) -0.012(3) -0.026(3) N3 0.085(6) 0.115(7) 0.089(6) -0.040(5) 0.035(5) -0.037(5) N4 0.051(4) 0.051(3) 0.055(4) -0.012(3) -0.005(3) -0.024(3) N5 0.045(3) 0.059(4) 0.058(4) -0.021(3) -0.007(3) -0.019(3) N6 0.040(3) 0.045(3) 0.055(3) -0.015(3) 0.004(3) -0.017(3) N7 0.037(3) 0.039(3) 0.075(4) -0.023(3) 0.009(3) -0.016(3) N8 0.043(3) 0.038(3) 0.058(3) -0.015(3) 0.000(3) -0.017(3) N9 0.044(3) 0.039(3) 0.067(4) -0.016(3) 0.003(3) -0.020(3) N10 0.051(4) 0.066(4) 0.135(7) -0.050(4) 0.009(4) -0.032(4) N11 0.073(5) 0.090(6) 0.157(8) -0.061(6) 0.005(5) -0.044(5) O1 0.069(3) 0.051(3) 0.054(3) -0.009(2) -0.009(2) -0.026(3) O2 0.106(5) 0.051(3) 0.088(4) -0.012(3) -0.017(4) -0.020(3) O3 0.049(3) 0.097(4) 0.073(4) -0.003(3) -0.010(3) -0.040(3) O4 0.049(3) 0.061(3) 0.062(3) -0.015(2) -0.001(2) -0.015(2) O5 0.060(4) 0.101(5) 0.089(4) -0.023(4) 0.025(3) -0.025(4) O6 0.134(6) 0.097(5) 0.089(5) -0.049(4) 0.003(4) -0.054(5) O7 0.038(3) 0.062(3) 0.063(3) -0.001(2) -0.004(2) -0.023(2) O8 0.083(4) 0.144(6) 0.074(4) -0.003(4) -0.019(3) -0.076(4) O9 0.081(5) 0.106(5) 0.098(5) 0.003(4) 0.024(4) 0.021(4) O10 0.246(19) 0.30(2) 0.248(19) -0.039(16) -0.064(15) -0.089(16) O11 0.146(16) 0.23(2) 0.180(18) -0.155(17) 0.108(14) -0.092(15) O12 0.29(5) 0.64(13) 0.10(3) -0.07(5) -0.03(3) -0.18(7) O13 0.20(3) 0.23(3) 0.25(3) -0.10(2) 0.00(2) -0.05(2) P1 0.0529(11) 0.0488(10) 0.0575(11) -0.0062(9) -0.0061(9) -0.0214(9) P2 0.0501(11) 0.0681(13) 0.0554(11) -0.0172(10) 0.0039(9) -0.0241(10) P3 0.0385(10) 0.0730(13) 0.0623(12) -0.0019(10) -0.0059(9) -0.0220(10) _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 B1 N10 1.510(10) . ? B1 N7 1.521(10) . ? B1 N5 1.539(11) . ? B1 N9 1.565(10) . ? C1 N1 1.131(8) . ? C1 Fe1 1.931(7) . ? C2 N2 1.168(8) 2_556 ? C2 Fe1 1.913(7) . ? C3 N3 1.148(10) . ? C3 Fe1 1.913(9) . ? C4 N4 1.339(9) . ? C4 C5 1.392(11) . ? C4 H4 0.9300 . ? C5 C6 1.364(12) . ? C5 H5 0.9300 . ? C6 N5 1.294(9) . ? C6 H6 0.9300 . ? C7 N6 1.325(9) . ? C7 C8 1.376(11) . ? C7 H7 0.9300 . ? C8 C9 1.347(11) . ? C8 H8 0.9300 . ? C9 N7 1.356(9) . ? C9 H9 0.9300 . ? C10 N8 1.323(9) . ? C10 C11 1.354(11) . ? C10 H10 0.9300 . ? C11 C12 1.355(11) . ? C11 H11 0.9300 . ? C12 N9 1.345(9) . ? C12 H12 0.9300 . ? C13 N11 1.322(12) . ? C13 C14 1.343(14) . ? C13 H13 0.9300 . ? C14 C15 1.330(12) . ? C14 H14 0.9300 . ? C15 N10 1.354(11) . ? C15 H15 0.9300 . ? C16 C17 1.348(14) . ? C16 C20 1.361(15) . ? C16 Co1 2.066(9) . ? C16 H16 0.9800 . ? C17 C18 1.391(14) . ? C17 Co1 2.062(9) . ? C17 H17 0.9800 . ? C18 C19 1.363(13) . ? C18 Co1 2.072(8) . ? C18 H18 0.9800 . ? C19 C20 1.451(14) . ? C19 Co1 2.089(9) . ? C19 H19 0.9800 . ? C20 Co1 2.067(8) . ? C20 H20 0.9800 . ? C21 C22 1.260(14) . ? C21 O2 1.463(13) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.250(12) . ? C23 O3 1.350(10) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O5 1.398(12) . ? C25 C26 1.438(16) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.358(15) . ? C27 O6 1.372(12) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.307(14) . ? C29 O8 1.431(11) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 O9 1.343(14) . ? C31 C32 1.493(17) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 O10 1.32(2) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 O11 1.32(3) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 O12 1.34(11) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? Co1 P3 2.155(2) . ? Co1 P1 2.156(2) . ? Co1 P2 2.162(2) . ? Cu1 O7 1.947(4) . ? Cu1 O1 1.948(5) . ? Cu1 N2 1.961(6) . ? Cu1 N1 1.969(6) . ? Cu1 O4 2.219(5) . ? Fe1 N4 1.951(6) . ? Fe1 N8 1.958(6) . ? Fe1 N6 1.966(5) . ? N2 C2 1.168(8) 2_556 ? N4 N5 1.353(8) . ? N6 N7 1.345(7) . ? N8 N9 1.369(7) . ? N10 N11 1.326(9) . ? O1 P1 1.519(5) . ? O2 P1 1.595(6) . ? O3 P1 1.604(5) . ? O4 P2 1.493(5) . ? O5 P2 1.596(6) . ? O6 P2 1.603(6) . ? O7 P3 1.505(5) . ? O8 P3 1.593(6) . ? O9 P3 1.586(8) . ? O10 H10A 0.8500 . ? O11 H11A 0.8502 . ? O12 H12A 0.8500 . ? O13 H13A 0.8500 . ? O13 H13B 0.8499 . ? 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 N10 B1 N7 115.2(6) . . ? N10 B1 N5 109.4(7) . . ? N7 B1 N5 107.6(6) . . ? N10 B1 N9 110.6(7) . . ? N7 B1 N9 106.6(6) . . ? N5 B1 N9 107.1(6) . . ? N1 C1 Fe1 179.3(6) . . ? N2 C2 Fe1 178.8(6) 2_556 . ? N3 C3 Fe1 177.7(8) . . ? N4 C4 C5 106.9(8) . . ? N4 C4 H4 126.6 . . ? C5 C4 H4 126.6 . . ? C6 C5 C4 106.7(8) . . ? C6 C5 H5 126.7 . . ? C4 C5 H5 126.7 . . ? N5 C6 C5 108.4(7) . . ? N5 C6 H6 125.8 . . ? C5 C6 H6 125.8 . . ? N6 C7 C8 110.8(7) . . ? N6 C7 H7 124.6 . . ? C8 C7 H7 124.6 . . ? C9 C8 C7 104.8(7) . . ? C9 C8 H8 127.6 . . ? C7 C8 H8 127.6 . . ? C8 C9 N7 109.2(7) . . ? C8 C9 H9 125.4 . . ? N7 C9 H9 125.4 . . ? N8 C10 C11 111.6(7) . . ? N8 C10 H10 124.2 . . ? C11 C10 H10 124.2 . . ? C10 C11 C12 105.7(7) . . ? C10 C11 H11 127.2 . . ? C12 C11 H11 127.2 . . ? N9 C12 C11 108.2(7) . . ? N9 C12 H12 125.9 . . ? C11 C12 H12 125.9 . . ? N11 C13 C14 112.5(9) . . ? N11 C13 H13 123.8 . . ? C14 C13 H13 123.8 . . ? C15 C14 C13 105.4(9) . . ? C15 C14 H14 127.3 . . ? C13 C14 H14 127.3 . . ? C14 C15 N10 107.2(9) . . ? C14 C15 H15 126.4 . . ? N10 C15 H15 126.4 . . ? C17 C16 C20 109.3(11) . . ? C17 C16 Co1 70.8(5) . . ? C20 C16 Co1 70.8(6) . . ? C17 C16 H16 125.3 . . ? C20 C16 H16 125.3 . . ? Co1 C16 H16 125.3 . . ? C16 C17 C18 108.8(11) . . ? C16 C17 Co1 71.1(6) . . ? C18 C17 Co1 70.7(5) . . ? C16 C17 H17 125.6 . . ? C18 C17 H17 125.6 . . ? Co1 C17 H17 125.6 . . ? C19 C18 C17 108.8(9) . . ? C19 C18 Co1 71.6(5) . . ? C17 C18 Co1 69.9(5) . . ? C19 C18 H18 125.6 . . ? C17 C18 H18 125.6 . . ? Co1 C18 H18 125.6 . . ? C18 C19 C20 105.9(10) . . ? C18 C19 Co1 70.2(5) . . ? C20 C19 Co1 68.8(5) . . ? C18 C19 H19 127.1 . . ? C20 C19 H19 127.1 . . ? Co1 C19 H19 127.1 . . ? C16 C20 C19 107.2(9) . . ? C16 C20 Co1 70.7(5) . . ? C19 C20 Co1 70.4(5) . . ? C16 C20 H20 126.4 . . ? C19 C20 H20 126.4 . . ? Co1 C20 H20 126.4 . . ? C22 C21 O2 123.0(16) . . ? C22 C21 H21A 106.6 . . ? O2 C21 H21A 106.6 . . ? C22 C21 H21B 106.6 . . ? O2 C21 H21B 106.6 . . ? H21A C21 H21B 106.6 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 O3 132.0(12) . . ? C24 C23 H23A 104.2 . . ? O3 C23 H23A 104.2 . . ? C24 C23 H23B 104.2 . . ? O3 C23 H23B 104.2 . . ? H23A C23 H23B 105.6 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O5 C25 C26 113.7(11) . . ? O5 C25 H25A 108.8 . . ? C26 C25 H25A 108.8 . . ? O5 C25 H25B 108.8 . . ? C26 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 O6 116.4(11) . . ? C28 C27 H27A 108.2 . . ? O6 C27 H27A 108.2 . . ? C28 C27 H27B 108.2 . . ? O6 C27 H27B 108.2 . . ? H27A C27 H27B 107.3 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 O8 118.4(10) . . ? C30 C29 H29A 107.7 . . ? O8 C29 H29A 107.7 . . ? C30 C29 H29B 107.7 . . ? O8 C29 H29B 107.7 . . ? H29A C29 H29B 107.1 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O9 C31 C32 109.8(12) . . ? O9 C31 H31A 109.7 . . ? C32 C31 H31A 109.7 . . ? O9 C31 H31B 109.7 . . ? C32 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O10 C33 H33A 109.5 . . ? O10 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O10 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O11 C34 H34A 109.4 . . ? O11 C34 H34B 109.6 . . ? H34A C34 H34B 109.5 . . ? O11 C34 H34C 109.3 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O12 C35 H35A 109.8 . . ? O12 C35 H35B 108.6 . . ? H35A C35 H35B 109.5 . . ? O12 C35 H35C 110.0 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C17 Co1 C16 38.1(4) . . ? C17 Co1 C20 64.7(4) . . ? C16 Co1 C20 38.4(4) . . ? C17 Co1 C18 39.3(4) . . ? C16 Co1 C18 65.1(4) . . ? C20 Co1 C18 65.7(4) . . ? C17 Co1 C19 65.3(4) . . ? C16 Co1 C19 66.0(4) . . ? C20 Co1 C19 40.8(4) . . ? C18 Co1 C19 38.2(4) . . ? C17 Co1 P3 111.5(4) . . ? C16 Co1 P3 88.0(3) . . ? C20 Co1 P3 101.1(3) . . ? C18 Co1 P3 150.5(3) . . ? C19 Co1 P3 141.1(3) . . ? C17 Co1 P1 96.7(3) . . ? C16 Co1 P1 128.7(4) . . ? C20 Co1 P1 160.1(3) . . ? C18 Co1 P1 95.6(3) . . ? C19 Co1 P1 126.5(3) . . ? P3 Co1 P1 92.16(9) . . ? C17 Co1 P2 155.2(4) . . ? C16 Co1 P2 141.7(4) . . ? C20 Co1 P2 104.6(4) . . ? C18 Co1 P2 116.3(3) . . ? C19 Co1 P2 91.8(3) . . ? P3 Co1 P2 92.18(9) . . ? P1 Co1 P2 89.53(8) . . ? O7 Cu1 O1 90.7(2) . . ? O7 Cu1 N2 88.1(2) . . ? O1 Cu1 N2 169.4(3) . . ? O7 Cu1 N1 163.8(2) . . ? O1 Cu1 N1 86.9(2) . . ? N2 Cu1 N1 91.3(2) . . ? O7 Cu1 O4 92.9(2) . . ? O1 Cu1 O4 91.6(2) . . ? N2 Cu1 O4 98.9(2) . . ? N1 Cu1 O4 103.2(2) . . ? C3 Fe1 C2 89.6(3) . . ? C3 Fe1 C1 88.1(3) . . ? C2 Fe1 C1 85.8(3) . . ? C3 Fe1 N4 91.1(3) . . ? C2 Fe1 N4 92.8(2) . . ? C1 Fe1 N4 178.4(3) . . ? C3 Fe1 N8 176.8(3) . . ? C2 Fe1 N8 93.6(3) . . ? C1 Fe1 N8 92.6(3) . . ? N4 Fe1 N8 88.3(2) . . ? C3 Fe1 N6 89.2(3) . . ? C2 Fe1 N6 178.7(3) . . ? C1 Fe1 N6 93.8(2) . . ? N4 Fe1 N6 87.5(2) . . ? N8 Fe1 N6 87.7(2) . . ? C1 N1 Cu1 172.2(6) . . ? C2 N2 Cu1 174.8(6) 2_556 . ? C4 N4 N5 107.7(6) . . ? C4 N4 Fe1 131.8(5) . . ? N5 N4 Fe1 120.4(4) . . ? C6 N5 N4 110.3(6) . . ? C6 N5 B1 131.3(7) . . ? N4 N5 B1 118.4(5) . . ? C7 N6 N7 106.9(5) . . ? C7 N6 Fe1 131.2(5) . . ? N7 N6 Fe1 121.8(4) . . ? N6 N7 C9 108.4(6) . . ? N6 N7 B1 117.1(5) . . ? C9 N7 B1 134.5(6) . . ? C10 N8 N9 105.5(6) . . ? C10 N8 Fe1 133.7(5) . . ? N9 N8 Fe1 120.7(4) . . ? C12 N9 N8 109.0(6) . . ? C12 N9 B1 133.7(6) . . ? N8 N9 B1 117.0(6) . . ? N11 N10 C15 110.6(7) . . ? N11 N10 B1 120.9(7) . . ? C15 N10 B1 127.9(7) . . ? C13 N11 N10 104.1(9) . . ? P1 O1 Cu1 126.9(3) . . ? C21 O2 P1 121.0(7) . . ? C23 O3 P1 125.0(6) . . ? P2 O4 Cu1 123.8(3) . . ? C25 O5 P2 123.8(7) . . ? C27 O6 P2 123.0(7) . . ? P3 O7 Cu1 127.5(3) . . ? C29 O8 P3 123.5(6) . . ? C31 O9 P3 128.4(8) . . ? C33 O10 H10A 108.0 . . ? C34 O11 H11A 108.2 . . ? C35 O12 H12A 103.3 . . ? H13A O13 H13B 108.5 . . ? O1 P1 O2 106.8(3) . . ? O1 P1 O3 109.6(3) . . ? O2 P1 O3 101.7(3) . . ? O1 P1 Co1 118.1(2) . . ? O2 P1 Co1 108.6(2) . . ? O3 P1 Co1 110.7(2) . . ? O4 P2 O5 110.3(3) . . ? O4 P2 O6 109.6(3) . . ? O5 P2 O6 99.9(4) . . ? O4 P2 Co1 119.3(2) . . ? O5 P2 Co1 105.9(3) . . ? O6 P2 Co1 110.1(3) . . ? O7 P3 O9 108.2(4) . . ? O7 P3 O8 108.2(3) . . ? O9 P3 O8 101.1(5) . . ? O7 P3 Co1 121.0(2) . . ? O9 P3 Co1 109.9(3) . . ? O8 P3 Co1 106.5(3) . . ? 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 N4 C4 C5 C6 -1.1(11) . . . . ? C4 C5 C6 N5 1.1(11) . . . . ? N6 C7 C8 C9 2.5(10) . . . . ? C7 C8 C9 N7 -1.7(10) . . . . ? N8 C10 C11 C12 -0.5(10) . . . . ? C10 C11 C12 N9 1.2(10) . . . . ? N11 C13 C14 C15 2.1(15) . . . . ? C13 C14 C15 N10 -2.9(14) . . . . ? C20 C16 C17 C18 0.5(10) . . . . ? Co1 C16 C17 C18 61.0(6) . . . . ? C20 C16 C17 Co1 -60.6(7) . . . . ? C16 C17 C18 C19 0.0(10) . . . . ? Co1 C17 C18 C19 61.3(6) . . . . ? C16 C17 C18 Co1 -61.3(6) . . . . ? C17 C18 C19 C20 -0.5(9) . . . . ? Co1 C18 C19 C20 59.8(6) . . . . ? C17 C18 C19 Co1 -60.3(6) . . . . ? C17 C16 C20 C19 -0.8(10) . . . . ? Co1 C16 C20 C19 -61.3(6) . . . . ? C17 C16 C20 Co1 60.5(6) . . . . ? C18 C19 C20 C16 0.8(10) . . . . ? Co1 C19 C20 C16 61.5(6) . . . . ? C18 C19 C20 Co1 -60.8(6) . . . . ? C18 C17 Co1 C16 -118.7(10) . . . . ? C16 C17 Co1 C20 36.8(7) . . . . ? C18 C17 Co1 C20 -81.9(7) . . . . ? C16 C17 Co1 C18 118.7(10) . . . . ? C16 C17 Co1 C19 82.1(8) . . . . ? C18 C17 Co1 C19 -36.6(6) . . . . ? C16 C17 Co1 P3 -55.7(8) . . . . ? C18 C17 Co1 P3 -174.4(5) . . . . ? C16 C17 Co1 P1 -150.7(7) . . . . ? C18 C17 Co1 P1 90.7(6) . . . . ? C16 C17 Co1 P2 105.9(10) . . . . ? C18 C17 Co1 P2 -12.8(12) . . . . ? C20 C16 Co1 C17 119.5(10) . . . . ? C17 C16 Co1 C20 -119.5(10) . . . . ? C17 C16 Co1 C18 -37.8(7) . . . . ? C20 C16 Co1 C18 81.7(7) . . . . ? C17 C16 Co1 C19 -80.0(8) . . . . ? C20 C16 Co1 C19 39.5(6) . . . . ? C17 C16 Co1 P3 129.7(8) . . . . ? C20 C16 Co1 P3 -110.8(6) . . . . ? C17 C16 Co1 P1 38.6(9) . . . . ? C20 C16 Co1 P1 158.1(5) . . . . ? C17 C16 Co1 P2 -139.3(7) . . . . ? C20 C16 Co1 P2 -19.8(9) . . . . ? C16 C20 Co1 C17 -36.4(6) . . . . ? C19 C20 Co1 C17 80.8(7) . . . . ? C19 C20 Co1 C16 117.2(9) . . . . ? C16 C20 Co1 C18 -79.9(7) . . . . ? C19 C20 Co1 C18 37.3(6) . . . . ? C16 C20 Co1 C19 -117.2(9) . . . . ? C16 C20 Co1 P3 72.2(6) . . . . ? C19 C20 Co1 P3 -170.6(6) . . . . ? C16 C20 Co1 P1 -58.6(15) . . . . ? C19 C20 Co1 P1 58.7(16) . . . . ? C16 C20 Co1 P2 167.5(6) . . . . ? C19 C20 Co1 P2 -75.3(6) . . . . ? C19 C18 Co1 C17 -118.9(9) . . . . ? C19 C18 Co1 C16 -82.2(7) . . . . ? C17 C18 Co1 C16 36.7(7) . . . . ? C19 C18 Co1 C20 -39.8(7) . . . . ? C17 C18 Co1 C20 79.1(7) . . . . ? C17 C18 Co1 C19 118.9(9) . . . . ? C19 C18 Co1 P3 -108.2(8) . . . . ? C17 C18 Co1 P3 10.7(11) . . . . ? C19 C18 Co1 P1 147.4(6) . . . . ? C17 C18 Co1 P1 -93.7(6) . . . . ? C19 C18 Co1 P2 55.1(6) . . . . ? C17 C18 Co1 P2 174.0(6) . . . . ? C18 C19 Co1 C17 37.6(6) . . . . ? C20 C19 Co1 C17 -79.2(7) . . . . ? C18 C19 Co1 C16 79.6(7) . . . . ? C20 C19 Co1 C16 -37.2(6) . . . . ? C18 C19 Co1 C20 116.9(9) . . . . ? C20 C19 Co1 C18 -116.9(9) . . . . ? C18 C19 Co1 P3 131.7(5) . . . . ? C20 C19 Co1 P3 14.9(9) . . . . ? C18 C19 Co1 P1 -41.9(7) . . . . ? C20 C19 Co1 P1 -158.8(6) . . . . ? C18 C19 Co1 P2 -132.6(6) . . . . ? C20 C19 Co1 P2 110.5(7) . . . . ? N3 C3 Fe1 C2 147(21) . . . . ? N3 C3 Fe1 C1 -127(21) . . . . ? N3 C3 Fe1 N4 54(21) . . . . ? N3 C3 Fe1 N8 -25(24) . . . . ? N3 C3 Fe1 N6 -33(21) . . . . ? N2 C2 Fe1 C3 97(35) 2_556 . . . ? N2 C2 Fe1 C1 9(35) 2_556 . . . ? N2 C2 Fe1 N4 -172(100) 2_556 . . . ? N2 C2 Fe1 N8 -83(35) 2_556 . . . ? N2 C2 Fe1 N6 83(38) 2_556 . . . ? N1 C1 Fe1 C3 -86(66) . . . . ? N1 C1 Fe1 C2 3(66) . . . . ? N1 C1 Fe1 N4 -28(72) . . . . ? N1 C1 Fe1 N8 97(66) . . . . ? N1 C1 Fe1 N6 -175(100) . . . . ? Fe1 C1 N1 Cu1 142(63) . . . . ? O7 Cu1 N1 C1 -53(5) . . . . ? O1 Cu1 N1 C1 29(4) . . . . ? N2 Cu1 N1 C1 -141(4) . . . . ? O4 Cu1 N1 C1 120(4) . . . . ? O7 Cu1 N2 C2 125(6) . . . 2_556 ? O1 Cu1 N2 C2 -152(6) . . . 2_556 ? N1 Cu1 N2 C2 -72(6) . . . 2_556 ? O4 Cu1 N2 C2 32(6) . . . 2_556 ? C5 C4 N4 N5 0.6(9) . . . . ? C5 C4 N4 Fe1 -176.8(6) . . . . ? C3 Fe1 N4 C4 46.1(8) . . . . ? C2 Fe1 N4 C4 -43.5(8) . . . . ? C1 Fe1 N4 C4 -13(11) . . . . ? N8 Fe1 N4 C4 -137.0(7) . . . . ? N6 Fe1 N4 C4 135.2(7) . . . . ? C3 Fe1 N4 N5 -131.0(6) . . . . ? C2 Fe1 N4 N5 139.4(5) . . . . ? C1 Fe1 N4 N5 170(10) . . . . ? N8 Fe1 N4 N5 45.8(5) . . . . ? N6 Fe1 N4 N5 -41.9(5) . . . . ? C5 C6 N5 N4 -0.8(10) . . . . ? C5 C6 N5 B1 179.2(8) . . . . ? C4 N4 N5 C6 0.1(9) . . . . ? Fe1 N4 N5 C6 177.8(5) . . . . ? C4 N4 N5 B1 -179.9(7) . . . . ? Fe1 N4 N5 B1 -2.1(8) . . . . ? N10 B1 N5 C6 4.3(11) . . . . ? N7 B1 N5 C6 -121.5(8) . . . . ? N9 B1 N5 C6 124.2(8) . . . . ? N10 B1 N5 N4 -175.8(6) . . . . ? N7 B1 N5 N4 58.4(8) . . . . ? N9 B1 N5 N4 -55.9(8) . . . . ? C8 C7 N6 N7 -2.4(9) . . . . ? C8 C7 N6 Fe1 -178.5(6) . . . . ? C3 Fe1 N6 C7 -47.6(7) . . . . ? C2 Fe1 N6 C7 -34(12) . . . . ? C1 Fe1 N6 C7 40.4(7) . . . . ? N4 Fe1 N6 C7 -138.8(7) . . . . ? N8 Fe1 N6 C7 132.8(7) . . . . ? C3 Fe1 N6 N7 136.8(5) . . . . ? C2 Fe1 N6 N7 150(11) . . . . ? C1 Fe1 N6 N7 -135.2(5) . . . . ? N4 Fe1 N6 N7 45.6(5) . . . . ? N8 Fe1 N6 N7 -42.8(5) . . . . ? C7 N6 N7 C9 1.3(8) . . . . ? Fe1 N6 N7 C9 177.8(5) . . . . ? C7 N6 N7 B1 -179.6(7) . . . . ? Fe1 N6 N7 B1 -3.1(8) . . . . ? C8 C9 N7 N6 0.3(9) . . . . ? C8 C9 N7 B1 -178.6(8) . . . . ? N10 B1 N7 N6 -177.1(7) . . . . ? N5 B1 N7 N6 -54.8(8) . . . . ? N9 B1 N7 N6 59.8(8) . . . . ? N10 B1 N7 C9 1.8(13) . . . . ? N5 B1 N7 C9 124.1(8) . . . . ? N9 B1 N7 C9 -121.3(8) . . . . ? C11 C10 N8 N9 -0.4(8) . . . . ? C11 C10 N8 Fe1 175.0(5) . . . . ? C3 Fe1 N8 C10 -139(5) . . . . ? C2 Fe1 N8 C10 48.5(6) . . . . ? C1 Fe1 N8 C10 -37.4(6) . . . . ? N4 Fe1 N8 C10 141.3(6) . . . . ? N6 Fe1 N8 C10 -131.2(6) . . . . ? C3 Fe1 N8 N9 36(5) . . . . ? C2 Fe1 N8 N9 -136.7(5) . . . . ? C1 Fe1 N8 N9 137.4(5) . . . . ? N4 Fe1 N8 N9 -43.9(5) . . . . ? N6 Fe1 N8 N9 43.6(5) . . . . ? C11 C12 N9 N8 -1.5(9) . . . . ? C11 C12 N9 B1 -174.4(7) . . . . ? C10 N8 N9 C12 1.1(7) . . . . ? Fe1 N8 N9 C12 -175.0(5) . . . . ? C10 N8 N9 B1 175.4(6) . . . . ? Fe1 N8 N9 B1 -0.7(7) . . . . ? N10 B1 N9 C12 -11.3(12) . . . . ? N7 B1 N9 C12 114.7(8) . . . . ? N5 B1 N9 C12 -130.4(8) . . . . ? N10 B1 N9 N8 176.2(6) . . . . ? N7 B1 N9 N8 -57.9(8) . . . . ? N5 B1 N9 N8 57.1(8) . . . . ? C14 C15 N10 N11 2.8(13) . . . . ? C14 C15 N10 B1 -168.8(10) . . . . ? N7 B1 N10 N11 24.1(13) . . . . ? N5 B1 N10 N11 -97.3(9) . . . . ? N9 B1 N10 N11 145.0(8) . . . . ? N7 B1 N10 C15 -165.1(9) . . . . ? N5 B1 N10 C15 73.6(12) . . . . ? N9 B1 N10 C15 -44.1(13) . . . . ? C14 C13 N11 N10 -0.4(15) . . . . ? C15 N10 N11 C13 -1.5(13) . . . . ? B1 N10 N11 C13 170.8(10) . . . . ? O7 Cu1 O1 P1 -65.7(4) . . . . ? N2 Cu1 O1 P1 -149.2(10) . . . . ? N1 Cu1 O1 P1 130.4(4) . . . . ? O4 Cu1 O1 P1 27.2(4) . . . . ? C22 C21 O2 P1 -115.6(17) . . . . ? C24 C23 O3 P1 -158.8(17) . . . . ? O7 Cu1 O4 P2 34.8(4) . . . . ? O1 Cu1 O4 P2 -56.0(4) . . . . ? N2 Cu1 O4 P2 123.3(4) . . . . ? N1 Cu1 O4 P2 -143.3(3) . . . . ? C26 C25 O5 P2 128.9(10) . . . . ? C28 C27 O6 P2 -165.9(12) . . . . ? O1 Cu1 O7 P3 39.2(4) . . . . ? N2 Cu1 O7 P3 -151.3(5) . . . . ? N1 Cu1 O7 P3 120.7(7) . . . . ? O4 Cu1 O7 P3 -52.4(4) . . . . ? C30 C29 O8 P3 176.5(11) . . . . ? C32 C31 O9 P3 165.5(11) . . . . ? Cu1 O1 P1 O2 154.0(4) . . . . ? Cu1 O1 P1 O3 -96.5(4) . . . . ? Cu1 O1 P1 Co1 31.4(5) . . . . ? C21 O2 P1 O1 51.1(9) . . . . ? C21 O2 P1 O3 -63.8(9) . . . . ? C21 O2 P1 Co1 179.5(8) . . . . ? C23 O3 P1 O1 1.4(11) . . . . ? C23 O3 P1 O2 114.2(10) . . . . ? C23 O3 P1 Co1 -130.6(10) . . . . ? C17 Co1 P1 O1 137.9(4) . . . . ? C16 Co1 P1 O1 115.1(5) . . . . ? C20 Co1 P1 O1 157.9(12) . . . . ? C18 Co1 P1 O1 177.4(4) . . . . ? C19 Co1 P1 O1 -158.0(4) . . . . ? P3 Co1 P1 O1 26.0(3) . . . . ? P2 Co1 P1 O1 -66.2(3) . . . . ? C17 Co1 P1 O2 16.2(4) . . . . ? C16 Co1 P1 O2 -6.6(5) . . . . ? C20 Co1 P1 O2 36.2(13) . . . . ? C18 Co1 P1 O2 55.7(4) . . . . ? C19 Co1 P1 O2 80.2(5) . . . . ? P3 Co1 P1 O2 -95.8(3) . . . . ? P2 Co1 P1 O2 172.1(3) . . . . ? C17 Co1 P1 O3 -94.7(4) . . . . ? C16 Co1 P1 O3 -117.5(5) . . . . ? C20 Co1 P1 O3 -74.6(12) . . . . ? C18 Co1 P1 O3 -55.1(4) . . . . ? C19 Co1 P1 O3 -30.6(5) . . . . ? P3 Co1 P1 O3 153.4(2) . . . . ? P2 Co1 P1 O3 61.3(2) . . . . ? Cu1 O4 P2 O5 141.1(4) . . . . ? Cu1 O4 P2 O6 -110.0(4) . . . . ? Cu1 O4 P2 Co1 18.2(4) . . . . ? C25 O5 P2 O4 47.1(9) . . . . ? C25 O5 P2 O6 -68.2(9) . . . . ? C25 O5 P2 Co1 177.5(8) . . . . ? C27 O6 P2 O4 12.8(11) . . . . ? C27 O6 P2 O5 128.5(10) . . . . ? C27 O6 P2 Co1 -120.3(9) . . . . ? C17 Co1 P2 O4 142.2(8) . . . . ? C16 Co1 P2 O4 -144.4(5) . . . . ? C20 Co1 P2 O4 -157.0(4) . . . . ? C18 Co1 P2 O4 133.1(4) . . . . ? C19 Co1 P2 O4 163.7(4) . . . . ? P3 Co1 P2 O4 -55.0(3) . . . . ? P1 Co1 P2 O4 37.2(3) . . . . ? C17 Co1 P2 O5 17.2(9) . . . . ? C16 Co1 P2 O5 90.6(6) . . . . ? C20 Co1 P2 O5 78.0(4) . . . . ? C18 Co1 P2 O5 8.2(4) . . . . ? C19 Co1 P2 O5 38.7(4) . . . . ? P3 Co1 P2 O5 -180.0(3) . . . . ? P1 Co1 P2 O5 -87.8(3) . . . . ? C17 Co1 P2 O6 -89.9(8) . . . . ? C16 Co1 P2 O6 -16.5(6) . . . . ? C20 Co1 P2 O6 -29.1(4) . . . . ? C18 Co1 P2 O6 -98.9(4) . . . . ? C19 Co1 P2 O6 -68.4(4) . . . . ? P3 Co1 P2 O6 72.9(3) . . . . ? P1 Co1 P2 O6 165.1(3) . . . . ? Cu1 O7 P3 O9 -115.2(5) . . . . ? Cu1 O7 P3 O8 136.0(4) . . . . ? Cu1 O7 P3 Co1 12.9(5) . . . . ? C31 O9 P3 O7 21.6(13) . . . . ? C31 O9 P3 O8 135.2(12) . . . . ? C31 O9 P3 Co1 -112.5(12) . . . . ? C29 O8 P3 O7 35.1(10) . . . . ? C29 O8 P3 O9 -78.5(9) . . . . ? C29 O8 P3 Co1 166.6(8) . . . . ? C17 Co1 P3 O7 -145.6(4) . . . . ? C16 Co1 P3 O7 -176.3(5) . . . . ? C20 Co1 P3 O7 147.4(5) . . . . ? C18 Co1 P3 O7 -152.9(7) . . . . ? C19 Co1 P3 O7 137.6(6) . . . . ? P1 Co1 P3 O7 -47.6(3) . . . . ? P2 Co1 P3 O7 42.0(3) . . . . ? C17 Co1 P3 O9 -18.3(5) . . . . ? C16 Co1 P3 O9 -48.9(5) . . . . ? C20 Co1 P3 O9 -85.3(5) . . . . ? C18 Co1 P3 O9 -25.5(7) . . . . ? C19 Co1 P3 O9 -95.1(6) . . . . ? P1 Co1 P3 O9 79.8(4) . . . . ? P2 Co1 P3 O9 169.4(4) . . . . ? C17 Co1 P3 O8 90.5(5) . . . . ? C16 Co1 P3 O8 59.8(5) . . . . ? C20 Co1 P3 O8 23.5(5) . . . . ? C18 Co1 P3 O8 83.2(7) . . . . ? C19 Co1 P3 O8 13.6(6) . . . . ? P1 Co1 P3 O8 -171.5(3) . . . . ? P2 Co1 P3 O8 -81.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.805 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.112 #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 786919' #TrackingRef '- cif-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H96 B2 Co2 Fe2 N20 Ni2 O18 P6, 2(C2 H3 N), 2(H2 O)' _chemical_formula_sum 'C66 H106 B2 Co2 Fe2 N22 Ni2 O20 P6' _chemical_formula_weight 2082.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.450(4) _cell_length_b 14.919(5) _cell_length_c 17.507(9) _cell_angle_alpha 107.850(6) _cell_angle_beta 94.917(7) _cell_angle_gamma 109.476(4) _cell_volume 2395.3(17) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1078.0 _exptl_absorpt_coefficient_mu 1.191 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.3577 _exptl_absorpt_correction_T_max 0.4489 _exptl_absorpt_process_details 'SADABS,2000; Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 12972 _diffrn_reflns_av_R_equivalents 0.0541 _diffrn_reflns_av_sigmaI/netI 0.0755 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9203 _reflns_number_gt 5995 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0931P)^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 9203 _refine_ls_number_parameters 556 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1651 _refine_ls_wR_factor_gt 0.1537 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.999 _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 B1 B 0.2199(6) 0.9038(4) 0.4017(4) 0.0429(13) Uani 1 1 d . . . H1 H 0.2793 0.9574 0.3847 0.051 Uiso 1 1 d R . . C1 C 0.0710(5) 0.7073(3) 0.5530(3) 0.0344(10) Uani 1 1 d U . . C2 C -0.0246(5) 0.5902(4) 0.3984(3) 0.0340(10) Uani 1 1 d . . . C3 C -0.1530(5) 0.7137(4) 0.4711(3) 0.0404(11) Uani 1 1 d . . . C4 C -0.1134(6) 0.7108(4) 0.2874(3) 0.0487(13) Uani 1 1 d . . . H4 H -0.1931 0.6553 0.2817 0.058 Uiso 1 1 calc R . . C5 C -0.0871(7) 0.7567(4) 0.2298(3) 0.0552(14) Uani 1 1 d . . . H5 H -0.1446 0.7393 0.1797 0.066 Uiso 1 1 calc R . . C6 C 0.0396(6) 0.8319(4) 0.2614(3) 0.0525(14) Uani 1 1 d . . . H6 H 0.0866 0.8753 0.2357 0.063 Uiso 1 1 calc R . . C7 C 0.0786(5) 0.9391(4) 0.5837(3) 0.0459(12) Uani 1 1 d . . . H7 H 0.0293 0.9142 0.6195 0.055 Uiso 1 1 calc R . . C8 C 0.1434(6) 1.0418(4) 0.5949(3) 0.0535(14) Uani 1 1 d . . . H8 H 0.1450 1.0977 0.6378 0.064 Uiso 1 1 calc R . . C9 C 0.2030(5) 1.0423(4) 0.5302(3) 0.0496(13) Uani 1 1 d . . . H9 H 0.2552 1.1006 0.5210 0.059 Uiso 1 1 calc R . . C10 C 0.3076(5) 0.7053(4) 0.4424(3) 0.0445(12) Uani 1 1 d . . . H10 H 0.2849 0.6477 0.4567 0.053 Uiso 1 1 calc R . . C11 C 0.4311(6) 0.7511(4) 0.4240(4) 0.0589(15) Uani 1 1 d . . . H11 H 0.5070 0.7316 0.4232 0.071 Uiso 1 1 calc R . . C12 C 0.4190(6) 0.8330(4) 0.4067(4) 0.0584(15) Uani 1 1 d . . . H12 H 0.4870 0.8794 0.3919 0.070 Uiso 1 1 calc R . . C13 C 0.4875(9) 0.8937(7) 0.9045(6) 0.111(3) Uani 1 1 d DU . . H13A H 0.4711 0.9073 0.8545 0.134 Uiso 1 1 calc R . . H13B H 0.5448 0.9582 0.9470 0.134 Uiso 1 1 calc R . . C14 C 0.5623(11) 0.8334(9) 0.8919(7) 0.147(4) Uani 1 1 d DU . . H14A H 0.5959 0.8299 0.9433 0.220 Uiso 1 1 calc R . . H14B H 0.6395 0.8615 0.8690 0.220 Uiso 1 1 calc R . . H14C H 0.5044 0.7663 0.8547 0.220 Uiso 1 1 calc R . . C15 C 0.2175(11) 0.9984(6) 0.8393(6) 0.119(3) Uani 1 1 d DU . . H15A H 0.1208 0.9766 0.8138 0.143 Uiso 1 1 calc R . . H15B H 0.2613 0.9698 0.7967 0.143 Uiso 1 1 calc R . . C16 C 0.2739(11) 1.1018(6) 0.8584(6) 0.128(3) Uani 1 1 d DU . . H16A H 0.2932 1.1354 0.9169 0.191 Uiso 1 1 calc R . . H16B H 0.2095 1.1226 0.8329 0.191 Uiso 1 1 calc R . . H16C H 0.3585 1.1197 0.8388 0.191 Uiso 1 1 calc R . . C17 C -0.1491(10) 0.8023(6) 0.7199(5) 0.096(2) Uani 1 1 d U . . H17A H -0.2177 0.7389 0.6810 0.115 Uiso 1 1 calc R . . H17B H -0.0641 0.8163 0.6993 0.115 Uiso 1 1 calc R . . C18 C -0.1977(10) 0.8826(7) 0.7261(5) 0.106(3) Uani 1 1 d U . . H18A H -0.2949 0.8590 0.7267 0.158 Uiso 1 1 d R . . H18B H -0.1834 0.9037 0.6798 0.158 Uiso 1 1 d R . . H18C H -0.1475 0.9392 0.7758 0.158 Uiso 1 1 d R . . C19 C -0.3448(10) 0.5465(8) 0.7609(6) 0.126(3) Uani 1 1 d U . . H19A H -0.3062 0.4942 0.7506 0.152 Uiso 1 1 calc R . . H19B H -0.3602 0.5579 0.7098 0.152 Uiso 1 1 calc R . . C20 C -0.4744(10) 0.5074(7) 0.7800(6) 0.126(3) Uani 1 1 d U . . H20A H -0.4743 0.5490 0.8341 0.189 Uiso 1 1 calc R . . H20B H -0.4929 0.4391 0.7779 0.189 Uiso 1 1 calc R . . H20C H -0.5450 0.5071 0.7409 0.189 Uiso 1 1 calc R . . C21 C -0.0689(10) 0.4307(6) 0.8162(6) 0.109(3) Uani 1 1 d U . . H21A H 0.0030 0.4067 0.8289 0.131 Uiso 1 1 calc R . . H21B H -0.0670 0.4348 0.7620 0.131 Uiso 1 1 calc R . . C22 C -0.1989(9) 0.3558(6) 0.8118(5) 0.109(3) Uani 1 1 d U . . H22A H -0.1848 0.3135 0.8408 0.163 Uiso 1 1 d R . . H22B H -0.2417 0.3146 0.7554 0.163 Uiso 1 1 d R . . H22C H -0.2579 0.3885 0.8363 0.163 Uiso 1 1 d R . . C23 C 0.2978(11) 0.5890(9) 0.9518(6) 0.134(4) Uani 1 1 d DU . . H23A H 0.3480 0.6145 0.9139 0.161 Uiso 1 1 calc R . . H23B H 0.2478 0.5167 0.9222 0.161 Uiso 1 1 calc R . . C24 C 0.3999(11) 0.5935(9) 1.0096(6) 0.158(5) Uani 1 1 d DU . . H24A H 0.4546 0.6633 1.0424 0.237 Uiso 1 1 calc R . . H24B H 0.4583 0.5620 0.9825 0.237 Uiso 1 1 calc R . . H24C H 0.3580 0.5583 1.0442 0.237 Uiso 1 1 calc R . . C25 C 0.0923(10) 0.8839(7) 1.0252(4) 0.093(3) Uani 1 1 d . . . H25 H 0.1579 0.9530 1.0352 0.112 Uiso 1 1 calc R . . C26 C -0.0507(10) 0.8416(7) 0.9894(4) 0.090(2) Uani 1 1 d . . . H26 H -0.1034 0.8760 0.9691 0.108 Uiso 1 1 calc R . . C27 C -0.1023(10) 0.7479(8) 0.9912(5) 0.098(3) Uani 1 1 d . . . H27 H -0.1997 0.7011 0.9725 0.117 Uiso 1 1 calc R . . C28 C 0.0027(11) 0.7304(7) 1.0272(5) 0.090(2) Uani 1 1 d . . . H28 H -0.0081 0.6672 1.0368 0.108 Uiso 1 1 calc R . . C29 C 0.1196(9) 0.8081(8) 1.0470(4) 0.088(2) Uani 1 1 d . . . H29 H 0.2091 0.8141 1.0749 0.105 Uiso 1 1 calc R . . C30 C 0.3959(6) 0.6324(5) 0.6377(4) 0.0622(15) Uani 1 1 d . . . C31 C 0.4831(8) 0.6093(6) 0.5801(4) 0.096(3) Uani 1 1 d . . . H31A H 0.4324 0.5441 0.5379 0.145 Uiso 1 1 calc R . . H31B H 0.5647 0.6080 0.6086 0.145 Uiso 1 1 calc R . . H31C H 0.5095 0.6606 0.5558 0.145 Uiso 1 1 calc R . . C32 C 0.5129(8) 0.9892(6) 0.7216(5) 0.078(2) Uani 1 1 d . . . C33 C 0.4124(8) 0.9053(6) 0.6595(5) 0.098(2) Uani 1 1 d . . . H33A H 0.3649 0.8556 0.6822 0.147 Uiso 1 1 calc R . . H33B H 0.4561 0.8759 0.6182 0.147 Uiso 1 1 calc R . . H33C H 0.3470 0.9265 0.6355 0.147 Uiso 1 1 calc R . . Co1 Co 0.04724(8) 0.75573(6) 0.92206(4) 0.0489(2) Uani 1 1 d . . . Fe1 Fe 0.03338(6) 0.73397(4) 0.45485(3) 0.02902(17) Uani 1 1 d U . . N1 N 0.0917(4) 0.6895(3) 0.6106(2) 0.0378(9) Uani 1 1 d . . . N2 N 0.0540(4) 0.4948(3) 0.6360(2) 0.0405(9) Uani 1 1 d . . . N3 N -0.2616(5) 0.7046(4) 0.4803(3) 0.0684(14) Uani 1 1 d . . . N4 N -0.0086(4) 0.7574(3) 0.3522(2) 0.0356(9) Uani 1 1 d . . . N5 N 0.0867(4) 0.8338(3) 0.3360(2) 0.0418(10) Uani 1 1 d . . . N6 N 0.0980(4) 0.8823(3) 0.5140(2) 0.0348(8) Uani 1 1 d . . . N7 N 0.1767(4) 0.9472(3) 0.4807(2) 0.0395(9) Uani 1 1 d . . . N8 N 0.2237(4) 0.7545(3) 0.4370(2) 0.0335(8) Uani 1 1 d . . . N9 N 0.2938(4) 0.8340(3) 0.4147(2) 0.0414(9) Uani 1 1 d . . . N10 N 0.3259(5) 0.6519(4) 0.6805(3) 0.0536(11) Uani 1 1 d . . . N11 N 0.5928(8) 1.0582(6) 0.7722(5) 0.122(3) Uani 1 1 d . . . Ni1 Ni 0.12851(6) 0.64549(4) 0.70833(3) 0.03245(17) Uani 1 1 d . . . O1 O 0.2118(4) 0.7942(2) 0.78347(18) 0.0435(8) Uani 1 1 d . . . O2 O 0.3556(5) 0.8575(4) 0.9272(2) 0.0809(13) Uani 1 1 d U . . O3 O 0.2185(6) 0.9508(3) 0.8928(3) 0.0883(15) Uani 1 1 d U . . O4 O -0.0656(3) 0.6376(2) 0.73076(19) 0.0431(8) Uani 1 1 d . . . O5 O -0.1251(6) 0.7919(4) 0.7933(3) 0.0905(16) Uani 1 1 d U . . O6 O -0.2486(6) 0.6320(5) 0.8150(3) 0.116(2) Uani 1 1 d U . . O7 O 0.1656(4) 0.6057(3) 0.80798(19) 0.0487(9) Uani 1 1 d . . . O8 O -0.0340(6) 0.5275(4) 0.8713(3) 0.0898(15) Uani 1 1 d U . . O9 O 0.2024(6) 0.6254(4) 0.9564(2) 0.0923(16) Uani 1 1 d U . . O10 O 0.7596(5) 0.5335(3) 0.5690(3) 0.0855(14) Uani 1 1 d . . . H10A H 0.7765 0.5490 0.6208 0.103 Uiso 1 1 d R . . H10B H 0.8339 0.5646 0.5562 0.103 Uiso 1 1 d R . . P1 P 0.21083(15) 0.83712(10) 0.87275(7) 0.0464(3) Uani 1 1 d . . . P2 P -0.09762(15) 0.69798(12) 0.80650(8) 0.0494(4) Uani 1 1 d . . . P3 P 0.10239(17) 0.62426(11) 0.88204(8) 0.0501(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.049(3) 0.032(3) 0.056(3) 0.027(3) 0.021(3) 0.014(3) C1 0.039(3) 0.028(2) 0.038(2) 0.0117(19) 0.011(2) 0.014(2) C2 0.036(3) 0.038(3) 0.031(2) 0.016(2) 0.0068(19) 0.014(2) C3 0.039(3) 0.040(3) 0.049(3) 0.021(2) 0.010(2) 0.018(2) C4 0.057(3) 0.046(3) 0.044(3) 0.014(2) 0.004(3) 0.023(3) C5 0.073(4) 0.063(4) 0.039(3) 0.023(3) 0.004(3) 0.035(3) C6 0.075(4) 0.057(3) 0.042(3) 0.028(3) 0.021(3) 0.034(3) C7 0.047(3) 0.046(3) 0.045(3) 0.011(2) 0.010(2) 0.021(3) C8 0.057(3) 0.040(3) 0.055(3) 0.003(2) 0.004(3) 0.022(3) C9 0.046(3) 0.033(3) 0.067(3) 0.018(2) 0.004(3) 0.014(2) C10 0.041(3) 0.044(3) 0.054(3) 0.019(2) 0.008(2) 0.021(2) C11 0.047(3) 0.061(4) 0.077(4) 0.026(3) 0.018(3) 0.029(3) C12 0.049(3) 0.057(4) 0.073(4) 0.028(3) 0.021(3) 0.019(3) C13 0.094(5) 0.125(8) 0.099(6) 0.034(5) 0.009(5) 0.031(5) C14 0.128(8) 0.156(10) 0.148(9) 0.031(8) 0.038(7) 0.063(7) C15 0.162(9) 0.091(5) 0.104(6) 0.036(5) 0.030(6) 0.045(6) C16 0.157(9) 0.101(5) 0.137(8) 0.061(6) 0.037(7) 0.046(7) C17 0.127(7) 0.099(6) 0.091(5) 0.054(5) 0.022(5) 0.060(5) C18 0.122(7) 0.104(6) 0.117(6) 0.053(5) 0.020(6) 0.065(5) C19 0.101(6) 0.133(8) 0.119(7) 0.032(5) 0.037(5) 0.021(5) C20 0.101(5) 0.125(8) 0.139(8) 0.049(6) 0.036(6) 0.021(5) C21 0.119(6) 0.087(5) 0.113(6) 0.023(4) 0.047(6) 0.034(5) C22 0.112(6) 0.090(5) 0.117(7) 0.036(5) 0.025(5) 0.031(4) C23 0.139(9) 0.165(10) 0.119(7) 0.043(7) 0.018(6) 0.092(7) C24 0.151(10) 0.184(11) 0.166(10) 0.064(9) 0.006(7) 0.102(9) C25 0.110(7) 0.089(6) 0.065(4) 0.008(4) 0.048(5) 0.028(5) C26 0.105(7) 0.105(7) 0.073(5) 0.020(4) 0.036(5) 0.064(6) C27 0.090(6) 0.113(7) 0.071(5) 0.011(5) 0.047(5) 0.028(6) C28 0.117(7) 0.101(6) 0.062(4) 0.034(4) 0.044(5) 0.041(6) C29 0.094(6) 0.114(7) 0.053(4) 0.015(4) 0.021(4) 0.049(6) C30 0.054(4) 0.071(4) 0.060(4) 0.018(3) 0.011(3) 0.027(3) C31 0.076(5) 0.120(7) 0.085(5) 0.010(5) 0.028(4) 0.048(5) C32 0.078(5) 0.082(5) 0.074(5) 0.034(4) 0.025(4) 0.021(4) C33 0.095(6) 0.091(6) 0.096(6) 0.033(5) 0.018(5) 0.021(5) Co1 0.0660(5) 0.0588(5) 0.0330(3) 0.0175(3) 0.0177(3) 0.0345(4) Fe1 0.0341(4) 0.0263(3) 0.0297(3) 0.0126(2) 0.0071(3) 0.0126(3) N1 0.049(2) 0.034(2) 0.0318(19) 0.0141(16) 0.0070(18) 0.0146(19) N2 0.053(3) 0.030(2) 0.038(2) 0.0119(17) 0.0084(19) 0.0164(19) N3 0.047(3) 0.078(4) 0.096(4) 0.045(3) 0.027(3) 0.027(3) N4 0.045(2) 0.034(2) 0.0311(19) 0.0133(16) 0.0077(18) 0.0166(18) N5 0.059(3) 0.040(2) 0.041(2) 0.0240(18) 0.019(2) 0.026(2) N6 0.041(2) 0.0285(19) 0.038(2) 0.0130(16) 0.0106(17) 0.0152(17) N7 0.038(2) 0.026(2) 0.051(2) 0.0146(17) 0.0040(19) 0.0086(18) N8 0.035(2) 0.032(2) 0.042(2) 0.0181(16) 0.0135(17) 0.0156(17) N9 0.035(2) 0.040(2) 0.056(2) 0.0234(19) 0.0164(19) 0.0149(19) N10 0.050(3) 0.059(3) 0.058(3) 0.023(2) 0.017(2) 0.024(2) N11 0.109(6) 0.115(6) 0.098(5) 0.026(5) 0.023(5) 0.001(5) Ni1 0.0414(4) 0.0304(3) 0.0285(3) 0.0120(2) 0.0073(2) 0.0158(3) O1 0.057(2) 0.0368(18) 0.0333(17) 0.0096(14) 0.0110(15) 0.0157(16) O2 0.070(3) 0.102(4) 0.053(2) 0.025(2) -0.002(2) 0.018(3) O3 0.158(5) 0.058(3) 0.061(3) 0.017(2) 0.040(3) 0.055(3) O4 0.047(2) 0.048(2) 0.0394(17) 0.0186(15) 0.0102(15) 0.0206(17) O5 0.131(4) 0.111(4) 0.068(3) 0.032(3) 0.018(3) 0.094(4) O6 0.070(3) 0.153(5) 0.090(4) 0.012(3) 0.035(3) 0.023(3) O7 0.069(2) 0.062(2) 0.0389(18) 0.0289(17) 0.0180(17) 0.042(2) O8 0.119(4) 0.074(3) 0.079(3) 0.032(2) 0.051(3) 0.028(3) O9 0.144(5) 0.134(4) 0.050(2) 0.050(3) 0.029(3) 0.096(4) O10 0.075(3) 0.076(3) 0.085(3) 0.037(3) -0.005(3) 0.000(3) P1 0.0600(9) 0.0412(7) 0.0334(6) 0.0074(5) 0.0072(6) 0.0197(7) P2 0.0504(8) 0.0638(9) 0.0454(7) 0.0220(7) 0.0158(6) 0.0320(7) P3 0.0724(10) 0.0586(9) 0.0375(7) 0.0270(6) 0.0177(7) 0.0366(8) _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 B1 N7 1.512(7) . ? B1 N5 1.540(7) . ? B1 N9 1.545(7) . ? B1 H1 0.9800 . ? C1 N1 1.141(5) . ? C1 Fe1 1.916(5) . ? C2 N2 1.142(6) 2_566 ? C2 Fe1 1.917(5) . ? C3 N3 1.130(6) . ? C3 Fe1 1.929(5) . ? C4 N4 1.329(6) . ? C4 C5 1.381(7) . ? C4 H4 0.9300 . ? C5 C6 1.350(8) . ? C5 H5 0.9300 . ? C6 N5 1.344(6) . ? C6 H6 0.9300 . ? C7 N6 1.331(6) . ? C7 C8 1.395(7) . ? C7 H7 0.9300 . ? C8 C9 1.338(7) . ? C8 H8 0.9300 . ? C9 N7 1.336(6) . ? C9 H9 0.9300 . ? C10 N8 1.331(6) . ? C10 C11 1.362(7) . ? C10 H10 0.9300 . ? C11 C12 1.387(8) . ? C11 H11 0.9300 . ? C12 N9 1.333(6) . ? C12 H12 0.9300 . ? C13 C14 1.358(8) . ? C13 O2 1.441(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 O3 1.339(9) . ? C15 C16 1.372(8) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 O5 1.352(7) . ? C17 C18 1.429(10) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 O6 1.332(10) . ? C19 C20 1.398(11) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 O8 1.372(9) . ? C21 C22 1.420(11) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 O9 1.281(9) . ? C23 C24 1.376(5) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C29 1.402(11) . ? C25 C26 1.412(11) . ? C25 Co1 2.068(7) . ? C25 H25 0.9800 . ? C26 C27 1.331(11) . ? C26 Co1 2.058(7) . ? C26 H26 0.9800 . ? C27 C28 1.356(12) . ? C27 Co1 2.052(7) . ? C27 H27 0.9800 . ? C28 C29 1.302(11) . ? C28 Co1 2.051(7) . ? C28 H28 0.9800 . ? C29 Co1 2.060(7) . ? C29 H29 0.9800 . ? C30 N10 1.133(7) . ? C30 C31 1.456(9) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 N11 1.132(9) . ? C32 C33 1.395(10) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? Co1 P3 2.1566(17) . ? Co1 P1 2.1573(17) . ? Co1 P2 2.1596(18) . ? Fe1 N4 1.973(4) . ? Fe1 N6 1.976(4) . ? Fe1 N8 1.976(4) . ? N1 Ni1 2.061(4) . ? N2 C2 1.142(6) 2_566 ? N2 Ni1 2.046(4) . ? N4 N5 1.365(5) . ? N6 N7 1.362(5) . ? N8 N9 1.359(5) . ? N10 Ni1 2.138(5) . ? Ni1 O1 2.034(3) . ? Ni1 O7 2.053(3) . ? Ni1 O4 2.071(3) . ? O1 P1 1.499(3) . ? O2 P1 1.599(5) . ? O3 P1 1.595(4) . ? O4 P2 1.492(3) . ? O5 P2 1.599(5) . ? O6 P2 1.605(6) . ? O7 P3 1.498(3) . ? O8 P3 1.602(5) . ? O9 P3 1.591(4) . ? O10 H10A 0.8500 . ? O10 H10B 0.8500 . ? 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 N7 B1 N5 107.6(4) . . ? N7 B1 N9 107.9(4) . . ? N5 B1 N9 106.0(4) . . ? N7 B1 H1 111.9 . . ? N5 B1 H1 111.6 . . ? N9 B1 H1 111.5 . . ? N1 C1 Fe1 178.6(4) . . ? N2 C2 Fe1 177.2(4) 2_566 . ? N3 C3 Fe1 177.8(5) . . ? N4 C4 C5 110.3(5) . . ? N4 C4 H4 124.9 . . ? C5 C4 H4 124.9 . . ? C6 C5 C4 105.6(5) . . ? C6 C5 H5 127.2 . . ? C4 C5 H5 127.2 . . ? N5 C6 C5 108.7(5) . . ? N5 C6 H6 125.6 . . ? C5 C6 H6 125.6 . . ? N6 C7 C8 109.5(5) . . ? N6 C7 H7 125.2 . . ? C8 C7 H7 125.2 . . ? C9 C8 C7 104.9(5) . . ? C9 C8 H8 127.6 . . ? C7 C8 H8 127.6 . . ? N7 C9 C8 110.4(5) . . ? N7 C9 H9 124.8 . . ? C8 C9 H9 124.8 . . ? N8 C10 C11 110.6(5) . . ? N8 C10 H10 124.7 . . ? C11 C10 H10 124.7 . . ? C10 C11 C12 104.9(5) . . ? C10 C11 H11 127.6 . . ? C12 C11 H11 127.6 . . ? N9 C12 C11 108.6(5) . . ? N9 C12 H12 125.7 . . ? C11 C12 H12 125.7 . . ? C14 C13 O2 118.4(9) . . ? C14 C13 H13A 107.7 . . ? O2 C13 H13A 107.7 . . ? C14 C13 H13B 107.7 . . ? O2 C13 H13B 107.7 . . ? H13A C13 H13B 107.1 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O3 C15 C16 125.2(8) . . ? O3 C15 H15A 106.0 . . ? C16 C15 H15A 106.0 . . ? O3 C15 H15B 106.0 . . ? C16 C15 H15B 106.0 . . ? H15A C15 H15B 106.3 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O5 C17 C18 111.7(7) . . ? O5 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? O5 C17 H17B 109.3 . . ? C18 C17 H17B 109.3 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 C20 118.9(8) . . ? O6 C19 H19A 107.6 . . ? C20 C19 H19A 107.6 . . ? O6 C19 H19B 107.6 . . ? C20 C19 H19B 107.6 . . ? H19A C19 H19B 107.0 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O8 C21 C22 118.0(7) . . ? O8 C21 H21A 107.8 . . ? C22 C21 H21A 107.8 . . ? O8 C21 H21B 107.8 . . ? C22 C21 H21B 107.8 . . ? H21A C21 H21B 107.1 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O9 C23 C24 133.2(10) . . ? O9 C23 H23A 103.9 . . ? C24 C23 H23A 103.9 . . ? O9 C23 H23B 103.9 . . ? C24 C23 H23B 103.9 . . ? H23A C23 H23B 105.4 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C29 C25 C26 105.6(8) . . ? C29 C25 Co1 69.8(4) . . ? C26 C25 Co1 69.6(4) . . ? C29 C25 H25 127.2 . . ? C26 C25 H25 127.2 . . ? Co1 C25 H25 127.2 . . ? C27 C26 C25 107.7(9) . . ? C27 C26 Co1 70.8(5) . . ? C25 C26 Co1 70.4(4) . . ? C27 C26 H26 126.1 . . ? C25 C26 H26 126.1 . . ? Co1 C26 H26 126.1 . . ? C26 C27 C28 107.9(9) . . ? C26 C27 Co1 71.4(5) . . ? C28 C27 Co1 70.7(5) . . ? C26 C27 H27 126.0 . . ? C28 C27 H27 126.0 . . ? Co1 C27 H27 126.0 . . ? C29 C28 C27 111.4(9) . . ? C29 C28 Co1 71.9(5) . . ? C27 C28 Co1 70.7(4) . . ? C29 C28 H28 124.3 . . ? C27 C28 H28 124.3 . . ? Co1 C28 H28 124.3 . . ? C28 C29 C25 107.3(8) . . ? C28 C29 Co1 71.2(5) . . ? C25 C29 Co1 70.5(4) . . ? C28 C29 H29 126.3 . . ? C25 C29 H29 126.3 . . ? Co1 C29 H29 126.3 . . ? N10 C30 C31 177.3(7) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N11 C32 C33 178.7(10) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C28 Co1 C27 38.6(3) . . ? C28 Co1 C26 63.9(3) . . ? C27 Co1 C26 37.8(3) . . ? C28 Co1 C29 36.9(3) . . ? C27 Co1 C29 64.6(3) . . ? C26 Co1 C29 66.0(3) . . ? C28 Co1 C25 63.9(3) . . ? C27 Co1 C25 65.1(3) . . ? C26 Co1 C25 40.0(3) . . ? C29 Co1 C25 39.7(3) . . ? C28 Co1 P3 91.9(3) . . ? C27 Co1 P3 116.4(3) . . ? C26 Co1 P3 153.7(3) . . ? C29 Co1 P3 101.2(3) . . ? C25 Co1 P3 139.0(3) . . ? C28 Co1 P1 142.9(3) . . ? C27 Co1 P1 152.7(3) . . ? C26 Co1 P1 115.0(3) . . ? C29 Co1 P1 106.6(3) . . ? C25 Co1 P1 91.4(2) . . ? P3 Co1 P1 90.25(6) . . ? C28 Co1 P2 126.1(3) . . ? C27 Co1 P2 94.6(3) . . ? C26 Co1 P2 96.6(3) . . ? C29 Co1 P2 159.1(2) . . ? C25 Co1 P2 131.1(3) . . ? P3 Co1 P2 89.78(6) . . ? P1 Co1 P2 90.91(7) . . ? C1 Fe1 C2 86.11(18) . . ? C1 Fe1 C3 88.5(2) . . ? C2 Fe1 C3 89.4(2) . . ? C1 Fe1 N4 178.42(17) . . ? C2 Fe1 N4 92.39(16) . . ? C3 Fe1 N4 91.02(18) . . ? C1 Fe1 N6 93.14(17) . . ? C2 Fe1 N6 178.49(18) . . ? C3 Fe1 N6 91.88(18) . . ? N4 Fe1 N6 88.37(15) . . ? C1 Fe1 N8 92.07(17) . . ? C2 Fe1 N8 90.45(17) . . ? C3 Fe1 N8 179.41(17) . . ? N4 Fe1 N8 88.42(15) . . ? N6 Fe1 N8 88.27(15) . . ? C1 N1 Ni1 175.2(4) . . ? C2 N2 Ni1 171.8(4) 2_566 . ? C4 N4 N5 106.2(4) . . ? C4 N4 Fe1 134.2(3) . . ? N5 N4 Fe1 119.5(3) . . ? C6 N5 N4 109.1(4) . . ? C6 N5 B1 132.6(4) . . ? N4 N5 B1 118.3(3) . . ? C7 N6 N7 107.0(4) . . ? C7 N6 Fe1 133.6(3) . . ? N7 N6 Fe1 119.4(3) . . ? C9 N7 N6 108.1(4) . . ? C9 N7 B1 132.9(4) . . ? N6 N7 B1 118.9(4) . . ? C10 N8 N9 107.0(4) . . ? C10 N8 Fe1 133.6(3) . . ? N9 N8 Fe1 119.4(3) . . ? C12 N9 N8 108.8(4) . . ? C12 N9 B1 132.6(4) . . ? N8 N9 B1 118.6(4) . . ? C30 N10 Ni1 153.3(5) . . ? O1 Ni1 N2 176.74(15) . . ? O1 Ni1 O7 88.90(14) . . ? N2 Ni1 O7 88.76(15) . . ? O1 Ni1 N1 89.52(14) . . ? N2 Ni1 N1 92.84(15) . . ? O7 Ni1 N1 178.33(14) . . ? O1 Ni1 O4 89.94(13) . . ? N2 Ni1 O4 92.33(15) . . ? O7 Ni1 O4 89.89(13) . . ? N1 Ni1 O4 89.55(14) . . ? O1 Ni1 N10 91.20(16) . . ? N2 Ni1 N10 86.60(17) . . ? O7 Ni1 N10 91.89(16) . . ? N1 Ni1 N10 88.70(17) . . ? O4 Ni1 N10 177.90(15) . . ? P1 O1 Ni1 127.42(19) . . ? C13 O2 P1 123.7(5) . . ? C15 O3 P1 126.7(5) . . ? P2 O4 Ni1 127.2(2) . . ? C17 O5 P2 125.1(5) . . ? C19 O6 P2 129.4(5) . . ? P3 O7 Ni1 126.3(2) . . ? C21 O8 P3 126.0(5) . . ? C23 O9 P3 126.9(5) . . ? H10A O10 H10B 107.5 . . ? O1 P1 O3 107.8(2) . . ? O1 P1 O2 109.8(2) . . ? O3 P1 O2 100.7(3) . . ? O1 P1 Co1 119.50(15) . . ? O3 P1 Co1 109.8(2) . . ? O2 P1 Co1 107.66(18) . . ? O4 P2 O5 110.0(2) . . ? O4 P2 O6 108.1(3) . . ? O5 P2 O6 100.8(3) . . ? O4 P2 Co1 119.17(15) . . ? O5 P2 Co1 107.7(2) . . ? O6 P2 Co1 109.6(2) . . ? O7 P3 O9 108.4(2) . . ? O7 P3 O8 110.7(2) . . ? O9 P3 O8 101.2(3) . . ? O7 P3 Co1 119.30(15) . . ? O9 P3 Co1 109.08(19) . . ? O8 P3 Co1 106.6(2) . . ? 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 N4 C4 C5 C6 1.3(6) . . . . ? C4 C5 C6 N5 -1.7(6) . . . . ? N6 C7 C8 C9 -1.1(6) . . . . ? C7 C8 C9 N7 0.8(6) . . . . ? N8 C10 C11 C12 0.1(6) . . . . ? C10 C11 C12 N9 -0.1(7) . . . . ? C29 C25 C26 C27 0.4(8) . . . . ? Co1 C25 C26 C27 61.3(5) . . . . ? C29 C25 C26 Co1 -60.9(5) . . . . ? C25 C26 C27 C28 0.5(8) . . . . ? Co1 C26 C27 C28 61.5(5) . . . . ? C25 C26 C27 Co1 -61.1(5) . . . . ? C26 C27 C28 C29 -1.3(9) . . . . ? Co1 C27 C28 C29 60.7(6) . . . . ? C26 C27 C28 Co1 -62.0(5) . . . . ? C27 C28 C29 C25 1.6(9) . . . . ? Co1 C28 C29 C25 61.5(5) . . . . ? C27 C28 C29 Co1 -59.9(6) . . . . ? C26 C25 C29 C28 -1.2(8) . . . . ? Co1 C25 C29 C28 -62.0(5) . . . . ? C26 C25 C29 Co1 60.8(5) . . . . ? C29 C28 Co1 C27 -121.4(9) . . . . ? C29 C28 Co1 C26 -84.1(6) . . . . ? C27 C28 Co1 C26 37.3(5) . . . . ? C27 C28 Co1 C29 121.4(9) . . . . ? C29 C28 Co1 C25 -39.3(5) . . . . ? C27 C28 Co1 C25 82.1(6) . . . . ? C29 C28 Co1 P3 106.4(6) . . . . ? C27 C28 Co1 P3 -132.3(6) . . . . ? C29 C28 Co1 P1 13.5(9) . . . . ? C27 C28 Co1 P1 134.9(6) . . . . ? C29 C28 Co1 P2 -162.6(5) . . . . ? C27 C28 Co1 P2 -41.2(7) . . . . ? C26 C27 Co1 C28 117.6(8) . . . . ? C28 C27 Co1 C26 -117.6(8) . . . . ? C26 C27 Co1 C29 83.0(6) . . . . ? C28 C27 Co1 C29 -34.6(5) . . . . ? C26 C27 Co1 C25 38.9(5) . . . . ? C28 C27 Co1 C25 -78.7(6) . . . . ? C26 C27 Co1 P3 173.2(5) . . . . ? C28 C27 Co1 P3 55.7(6) . . . . ? C26 C27 Co1 P1 6.4(11) . . . . ? C28 C27 Co1 P1 -111.2(8) . . . . ? C26 C27 Co1 P2 -94.7(6) . . . . ? C28 C27 Co1 P2 147.7(6) . . . . ? C27 C26 Co1 C28 -38.0(6) . . . . ? C25 C26 Co1 C28 79.7(6) . . . . ? C25 C26 Co1 C27 117.7(8) . . . . ? C27 C26 Co1 C29 -78.9(6) . . . . ? C25 C26 Co1 C29 38.8(5) . . . . ? C27 C26 Co1 C25 -117.7(8) . . . . ? C27 C26 Co1 P3 -13.8(10) . . . . ? C25 C26 Co1 P3 103.9(8) . . . . ? C27 C26 Co1 P1 -176.8(5) . . . . ? C25 C26 Co1 P1 -59.0(6) . . . . ? C27 C26 Co1 P2 89.1(6) . . . . ? C25 C26 Co1 P2 -153.1(5) . . . . ? C25 C29 Co1 C28 -117.1(8) . . . . ? C28 C29 Co1 C27 36.2(6) . . . . ? C25 C29 Co1 C27 -80.9(6) . . . . ? C28 C29 Co1 C26 77.9(6) . . . . ? C25 C29 Co1 C26 -39.1(5) . . . . ? C28 C29 Co1 C25 117.1(8) . . . . ? C28 C29 Co1 P3 -77.9(6) . . . . ? C25 C29 Co1 P3 165.0(5) . . . . ? C28 C29 Co1 P1 -171.6(6) . . . . ? C25 C29 Co1 P1 71.4(5) . . . . ? C28 C29 Co1 P2 42.7(12) . . . . ? C25 C29 Co1 P2 -74.4(11) . . . . ? C29 C25 Co1 C28 36.6(5) . . . . ? C26 C25 Co1 C28 -79.7(6) . . . . ? C29 C25 Co1 C27 79.5(6) . . . . ? C26 C25 Co1 C27 -36.7(5) . . . . ? C29 C25 Co1 C26 116.3(7) . . . . ? C26 C25 Co1 C29 -116.3(7) . . . . ? C29 C25 Co1 P3 -22.8(7) . . . . ? C26 C25 Co1 P3 -139.0(5) . . . . ? C29 C25 Co1 P1 -114.7(5) . . . . ? C26 C25 Co1 P1 129.0(5) . . . . ? C29 C25 Co1 P2 152.8(5) . . . . ? C26 C25 Co1 P2 36.6(6) . . . . ? N1 C1 Fe1 C2 -18(18) . . . . ? N1 C1 Fe1 C3 71(18) . . . . ? N1 C1 Fe1 N4 -1(23) . . . . ? N1 C1 Fe1 N6 163(18) . . . . ? N1 C1 Fe1 N8 -108(18) . . . . ? N2 C2 Fe1 C1 -99(8) 2_566 . . . ? N2 C2 Fe1 C3 173(8) 2_566 . . . ? N2 C2 Fe1 N4 82(8) 2_566 . . . ? N2 C2 Fe1 N6 -38(13) 2_566 . . . ? N2 C2 Fe1 N8 -7(8) 2_566 . . . ? N3 C3 Fe1 C1 130(14) . . . . ? N3 C3 Fe1 C2 -144(14) . . . . ? N3 C3 Fe1 N4 -51(14) . . . . ? N3 C3 Fe1 N6 37(14) . . . . ? N3 C3 Fe1 N8 -68(25) . . . . ? Fe1 C1 N1 Ni1 34(22) . . . . ? C5 C4 N4 N5 -0.3(5) . . . . ? C5 C4 N4 Fe1 -177.1(4) . . . . ? C1 Fe1 N4 C4 26(7) . . . . ? C2 Fe1 N4 C4 43.8(5) . . . . ? C3 Fe1 N4 C4 -45.7(5) . . . . ? N6 Fe1 N4 C4 -137.5(5) . . . . ? N8 Fe1 N4 C4 134.2(5) . . . . ? C1 Fe1 N4 N5 -150(6) . . . . ? C2 Fe1 N4 N5 -132.7(3) . . . . ? C3 Fe1 N4 N5 137.9(3) . . . . ? N6 Fe1 N4 N5 46.0(3) . . . . ? N8 Fe1 N4 N5 -42.3(3) . . . . ? C5 C6 N5 N4 1.6(6) . . . . ? C5 C6 N5 B1 -177.5(5) . . . . ? C4 N4 N5 C6 -0.8(5) . . . . ? Fe1 N4 N5 C6 176.6(3) . . . . ? C4 N4 N5 B1 178.5(4) . . . . ? Fe1 N4 N5 B1 -4.1(5) . . . . ? N7 B1 N5 C6 124.3(5) . . . . ? N9 B1 N5 C6 -120.4(5) . . . . ? N7 B1 N5 N4 -54.8(5) . . . . ? N9 B1 N5 N4 60.5(5) . . . . ? C8 C7 N6 N7 1.0(6) . . . . ? C8 C7 N6 Fe1 -177.0(3) . . . . ? C1 Fe1 N6 C7 -44.0(5) . . . . ? C2 Fe1 N6 C7 -104(6) . . . . ? C3 Fe1 N6 C7 44.6(5) . . . . ? N4 Fe1 N6 C7 135.6(5) . . . . ? N8 Fe1 N6 C7 -135.9(5) . . . . ? C1 Fe1 N6 N7 138.3(3) . . . . ? C2 Fe1 N6 N7 78(6) . . . . ? C3 Fe1 N6 N7 -133.1(3) . . . . ? N4 Fe1 N6 N7 -42.1(3) . . . . ? N8 Fe1 N6 N7 46.3(3) . . . . ? C8 C9 N7 N6 -0.2(6) . . . . ? C8 C9 N7 B1 -178.4(5) . . . . ? C7 N6 N7 C9 -0.5(5) . . . . ? Fe1 N6 N7 C9 177.8(3) . . . . ? C7 N6 N7 B1 178.0(4) . . . . ? Fe1 N6 N7 B1 -3.8(5) . . . . ? N5 B1 N7 C9 -122.6(5) . . . . ? N9 B1 N7 C9 123.4(5) . . . . ? N5 B1 N7 N6 59.5(5) . . . . ? N9 B1 N7 N6 -54.6(6) . . . . ? C11 C10 N8 N9 -0.1(5) . . . . ? C11 C10 N8 Fe1 -179.6(4) . . . . ? C1 Fe1 N8 C10 43.5(4) . . . . ? C2 Fe1 N8 C10 -42.6(4) . . . . ? C3 Fe1 N8 C10 -119(18) . . . . ? N4 Fe1 N8 C10 -135.0(4) . . . . ? N6 Fe1 N8 C10 136.6(4) . . . . ? C1 Fe1 N8 N9 -136.0(3) . . . . ? C2 Fe1 N8 N9 137.9(3) . . . . ? C3 Fe1 N8 N9 62(18) . . . . ? N4 Fe1 N8 N9 45.5(3) . . . . ? N6 Fe1 N8 N9 -42.9(3) . . . . ? C11 C12 N9 N8 0.0(6) . . . . ? C11 C12 N9 B1 -178.3(5) . . . . ? C10 N8 N9 C12 0.0(5) . . . . ? Fe1 N8 N9 C12 179.7(3) . . . . ? C10 N8 N9 B1 178.6(4) . . . . ? Fe1 N8 N9 B1 -1.7(5) . . . . ? N7 B1 N9 C12 -123.8(6) . . . . ? N5 B1 N9 C12 121.1(6) . . . . ? N7 B1 N9 N8 58.0(5) . . . . ? N5 B1 N9 N8 -57.1(5) . . . . ? C31 C30 N10 Ni1 55(16) . . . . ? C2 N2 Ni1 O1 7(5) 2_566 . . . ? C2 N2 Ni1 O7 -37(3) 2_566 . . . ? C2 N2 Ni1 N1 144(3) 2_566 . . . ? C2 N2 Ni1 O4 -127(3) 2_566 . . . ? C2 N2 Ni1 N10 55(3) 2_566 . . . ? C1 N1 Ni1 O1 159(5) . . . . ? C1 N1 Ni1 N2 -19(5) . . . . ? C1 N1 Ni1 O7 179(100) . . . . ? C1 N1 Ni1 O4 -111(5) . . . . ? C1 N1 Ni1 N10 68(5) . . . . ? C30 N10 Ni1 O1 -141.3(11) . . . . ? C30 N10 Ni1 N2 41.1(11) . . . . ? C30 N10 Ni1 O7 129.7(11) . . . . ? C30 N10 Ni1 N1 -51.8(11) . . . . ? C30 N10 Ni1 O4 -18(5) . . . . ? N2 Ni1 O1 P1 -74(3) . . . . ? O7 Ni1 O1 P1 -30.1(3) . . . . ? N1 Ni1 O1 P1 149.3(3) . . . . ? O4 Ni1 O1 P1 59.8(3) . . . . ? N10 Ni1 O1 P1 -122.0(3) . . . . ? C14 C13 O2 P1 -118.1(9) . . . . ? C16 C15 O3 P1 -154.3(9) . . . . ? O1 Ni1 O4 P2 -29.1(2) . . . . ? N2 Ni1 O4 P2 148.5(2) . . . . ? O7 Ni1 O4 P2 59.8(3) . . . . ? N1 Ni1 O4 P2 -118.7(3) . . . . ? N10 Ni1 O4 P2 -152(4) . . . . ? C18 C17 O5 P2 168.0(6) . . . . ? C20 C19 O6 P2 -174.6(7) . . . . ? O1 Ni1 O7 P3 63.3(3) . . . . ? N2 Ni1 O7 P3 -118.9(3) . . . . ? N1 Ni1 O7 P3 44(5) . . . . ? O4 Ni1 O7 P3 -26.6(3) . . . . ? N10 Ni1 O7 P3 154.5(3) . . . . ? C22 C21 O8 P3 -175.9(6) . . . . ? C24 C23 O9 P3 172.2(11) . . . . ? Ni1 O1 P1 O3 -152.8(3) . . . . ? Ni1 O1 P1 O2 98.4(3) . . . . ? Ni1 O1 P1 Co1 -26.6(3) . . . . ? C15 O3 P1 O1 3.7(8) . . . . ? C15 O3 P1 O2 118.7(8) . . . . ? C15 O3 P1 Co1 -128.0(7) . . . . ? C13 O2 P1 O1 36.9(6) . . . . ? C13 O2 P1 O3 -76.6(6) . . . . ? C13 O2 P1 Co1 168.5(6) . . . . ? C28 Co1 P1 O1 151.4(5) . . . . ? C27 Co1 P1 O1 -133.8(7) . . . . ? C26 Co1 P1 O1 -129.5(3) . . . . ? C29 Co1 P1 O1 159.8(3) . . . . ? C25 Co1 P1 O1 -163.0(4) . . . . ? P3 Co1 P1 O1 57.95(18) . . . . ? P2 Co1 P1 O1 -31.83(18) . . . . ? C28 Co1 P1 O3 -83.4(5) . . . . ? C27 Co1 P1 O3 -8.6(7) . . . . ? C26 Co1 P1 O3 -4.3(3) . . . . ? C29 Co1 P1 O3 -75.0(3) . . . . ? C25 Co1 P1 O3 -37.8(4) . . . . ? P3 Co1 P1 O3 -176.8(2) . . . . ? P2 Co1 P1 O3 93.4(2) . . . . ? C28 Co1 P1 O2 25.3(5) . . . . ? C27 Co1 P1 O2 100.1(7) . . . . ? C26 Co1 P1 O2 104.4(3) . . . . ? C29 Co1 P1 O2 33.7(3) . . . . ? C25 Co1 P1 O2 71.0(4) . . . . ? P3 Co1 P1 O2 -68.1(2) . . . . ? P2 Co1 P1 O2 -157.9(2) . . . . ? Ni1 O4 P2 O5 98.6(3) . . . . ? Ni1 O4 P2 O6 -152.2(3) . . . . ? Ni1 O4 P2 Co1 -26.4(3) . . . . ? C17 O5 P2 O4 14.7(7) . . . . ? C17 O5 P2 O6 -99.2(7) . . . . ? C17 O5 P2 Co1 146.0(6) . . . . ? C19 O6 P2 O4 -10.8(10) . . . . ? C19 O6 P2 O5 104.5(9) . . . . ? C19 O6 P2 Co1 -142.2(9) . . . . ? C28 Co1 P2 O4 -124.6(4) . . . . ? C27 Co1 P2 O4 -149.0(4) . . . . ? C26 Co1 P2 O4 173.1(3) . . . . ? C29 Co1 P2 O4 -154.9(8) . . . . ? C25 Co1 P2 O4 150.4(3) . . . . ? P3 Co1 P2 O4 -32.49(18) . . . . ? P1 Co1 P2 O4 57.75(18) . . . . ? C28 Co1 P2 O5 109.3(4) . . . . ? C27 Co1 P2 O5 85.0(4) . . . . ? C26 Co1 P2 O5 47.0(4) . . . . ? C29 Co1 P2 O5 79.1(8) . . . . ? C25 Co1 P2 O5 24.3(4) . . . . ? P3 Co1 P2 O5 -158.5(2) . . . . ? P1 Co1 P2 O5 -68.3(2) . . . . ? C28 Co1 P2 O6 0.6(4) . . . . ? C27 Co1 P2 O6 -23.8(4) . . . . ? C26 Co1 P2 O6 -61.7(4) . . . . ? C29 Co1 P2 O6 -29.7(9) . . . . ? C25 Co1 P2 O6 -84.4(4) . . . . ? P3 Co1 P2 O6 92.7(3) . . . . ? P1 Co1 P2 O6 -177.0(3) . . . . ? Ni1 O7 P3 O9 -156.4(3) . . . . ? Ni1 O7 P3 O8 93.4(3) . . . . ? Ni1 O7 P3 Co1 -30.8(3) . . . . ? C23 O9 P3 O7 -18.6(10) . . . . ? C23 O9 P3 O8 97.9(9) . . . . ? C23 O9 P3 Co1 -150.0(9) . . . . ? C21 O8 P3 O7 18.1(8) . . . . ? C21 O8 P3 O9 -96.7(7) . . . . ? C21 O8 P3 Co1 149.3(7) . . . . ? C28 Co1 P3 O7 -172.2(4) . . . . ? C27 Co1 P3 O7 156.7(4) . . . . ? C26 Co1 P3 O7 166.1(6) . . . . ? C29 Co1 P3 O7 -136.2(3) . . . . ? C25 Co1 P3 O7 -121.6(4) . . . . ? P1 Co1 P3 O7 -29.2(2) . . . . ? P2 Co1 P3 O7 61.7(2) . . . . ? C28 Co1 P3 O9 -47.0(4) . . . . ? C27 Co1 P3 O9 -78.0(4) . . . . ? C26 Co1 P3 O9 -68.6(6) . . . . ? C29 Co1 P3 O9 -11.0(4) . . . . ? C25 Co1 P3 O9 3.6(4) . . . . ? P1 Co1 P3 O9 96.0(2) . . . . ? P2 Co1 P3 O9 -173.1(2) . . . . ? C28 Co1 P3 O8 61.5(4) . . . . ? C27 Co1 P3 O8 30.5(4) . . . . ? C26 Co1 P3 O8 39.9(6) . . . . ? C29 Co1 P3 O8 97.5(3) . . . . ? C25 Co1 P3 O8 112.1(4) . . . . ? P1 Co1 P3 O8 -155.49(19) . . . . ? P2 Co1 P3 O8 -64.57(19) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.945 _refine_diff_density_min -0.937 _refine_diff_density_rms 0.091 #===END data_4 _database_code_depnum_ccdc_archive 'CCDC 786920' #TrackingRef '- cif-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H96 B2 Co2 Fe2 Mn2 N20 O18 P6, 2(C2 H3 N)' _chemical_formula_sum 'C66 H102 B2 Co2 Fe2 Mn2 N22 O18 P6' _chemical_formula_weight 2038.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.463(10) _cell_length_b 11.906(7) _cell_length_c 23.852(14) _cell_angle_alpha 90.00 _cell_angle_beta 107.849(13) _cell_angle_gamma 90.00 _cell_volume 4720(5) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2104 _exptl_absorpt_coefficient_mu 1.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8642 _exptl_absorpt_correction_T_max 0.8819 _exptl_absorpt_process_details 'SADABS,2000; Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 21567 _diffrn_reflns_av_R_equivalents 0.1621 _diffrn_reflns_av_sigmaI/netI 0.2054 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8101 _reflns_number_gt 3317 _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^)+(0.0629P)^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 8101 _refine_ls_number_parameters 549 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1800 _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.1702 _refine_ls_wR_factor_gt 0.1462 _refine_ls_goodness_of_fit_ref 0.821 _refine_ls_restrained_S_all 0.837 _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 B1 B 0.5627(6) 0.5246(8) 1.1610(4) 0.049(3) Uani 1 1 d . . . H1 H 0.5810 0.4501 1.1771 0.058 Uiso 1 1 d R . . C1 C 0.4310(4) 0.7991(6) 1.0351(3) 0.0335(18) Uani 1 1 d . . . C2 C 0.5696(4) 0.8769(6) 1.0941(3) 0.0392(19) Uani 1 1 d . . . C3 C 0.4537(5) 0.8617(7) 1.1459(3) 0.050(2) Uani 1 1 d . . . C4 C 0.6283(5) 0.7907(7) 1.2300(3) 0.051(2) Uani 1 1 d . . . H4 H 0.6284 0.8688 1.2294 0.061 Uiso 1 1 calc R . . C5 C 0.6717(5) 0.7254(8) 1.2765(4) 0.063(2) Uani 1 1 d . . . H5 H 0.7060 0.7497 1.3125 0.075 Uiso 1 1 calc R . . C6 C 0.6537(5) 0.6178(8) 1.2584(4) 0.058(2) Uani 1 1 d . . . H6 H 0.6738 0.5542 1.2807 0.069 Uiso 1 1 calc R . . C7 C 0.3593(5) 0.6268(7) 1.1118(3) 0.056(2) Uani 1 1 d . . . H7 H 0.3216 0.6827 1.0961 0.067 Uiso 1 1 calc R . . C8 C 0.3414(6) 0.5193(8) 1.1274(4) 0.063(3) Uani 1 1 d . . . H8 H 0.2909 0.4901 1.1246 0.076 Uiso 1 1 calc R . . C9 C 0.4132(6) 0.4668(8) 1.1477(4) 0.063(3) Uani 1 1 d . . . H9 H 0.4206 0.3928 1.1608 0.076 Uiso 1 1 calc R . . C10 C 0.5776(4) 0.6368(7) 1.0241(3) 0.044(2) Uani 1 1 d . . . H10 H 0.5689 0.6935 0.9960 0.053 Uiso 1 1 calc R . . C11 C 0.6116(5) 0.5363(8) 1.0198(4) 0.060(2) Uani 1 1 d . . . H11 H 0.6299 0.5113 0.9892 0.072 Uiso 1 1 calc R . . C12 C 0.6132(5) 0.4793(7) 1.0702(4) 0.054(2) Uani 1 1 d . . . H12 H 0.6327 0.4069 1.0801 0.065 Uiso 1 1 calc R . . C13 C -0.0284(7) 0.9649(13) 0.7826(7) 0.101(4) Uani 1 1 d . . . H13 H -0.0297 1.0359 0.7615 0.122 Uiso 1 1 calc R . . C14 C -0.0194(7) 0.8632(14) 0.7613(6) 0.103(4) Uani 1 1 d . . . H14 H -0.0146 0.8452 0.7224 0.124 Uiso 1 1 calc R . . C15 C -0.0258(6) 0.7939(11) 0.8011(7) 0.095(4) Uani 1 1 d . . . H15 H -0.0200 0.7129 0.7964 0.114 Uiso 1 1 calc R . . C16 C -0.0320(6) 0.8351(12) 0.8504(6) 0.088(3) Uani 1 1 d . . . H16 H -0.0396 0.7945 0.8841 0.106 Uiso 1 1 calc R . . C17 C -0.0341(6) 0.9554(12) 0.8403(7) 0.098(4) Uani 1 1 d . . . H17 H -0.0445 1.0152 0.8652 0.118 Uiso 1 1 calc R . . C18 C 0.2069(7) 1.1870(9) 0.8286(6) 0.109(4) Uani 1 1 d DU . . H18A H 0.2266 1.1943 0.7949 0.130 Uiso 1 1 calc R . . H18B H 0.2474 1.1444 0.8579 0.130 Uiso 1 1 calc R . . C19 C 0.2090(8) 1.2952(10) 0.8518(6) 0.136(5) Uani 1 1 d DU . . H19A H 0.1596 1.3098 0.8603 0.204 Uiso 1 1 calc R . . H19B H 0.2155 1.3491 0.8236 0.204 Uiso 1 1 calc R . . H19C H 0.2533 1.3012 0.8874 0.204 Uiso 1 1 calc R . . C20 C 0.1604(6) 1.0224(9) 0.6963(4) 0.087(3) Uani 1 1 d DU . . H20A H 0.2114 0.9836 0.7036 0.104 Uiso 1 1 calc R . . H20B H 0.1714 1.1015 0.7048 0.104 Uiso 1 1 calc R . . C21 C 0.1124(6) 1.0083(10) 0.6345(4) 0.108(4) Uani 1 1 d DU . . H21A H 0.1172 0.9324 0.6224 0.162 Uiso 1 1 calc R . . H21B H 0.1315 1.0589 0.6104 0.162 Uiso 1 1 calc R . . H21C H 0.0570 1.0245 0.6301 0.162 Uiso 1 1 calc R . . C22 C 0.2156(7) 0.6332(10) 0.7781(5) 0.117(4) Uani 1 1 d DU . . H22A H 0.2647 0.6422 0.8106 0.140 Uiso 1 1 calc R . . H22B H 0.2065 0.5539 0.7694 0.140 Uiso 1 1 calc R . . C23 C 0.2200(8) 0.6934(11) 0.7276(6) 0.150(5) Uani 1 1 d DU . . H23A H 0.1782 0.7489 0.7172 0.225 Uiso 1 1 calc R . . H23B H 0.2133 0.6422 0.6954 0.225 Uiso 1 1 calc R . . H23C H 0.2714 0.7296 0.7363 0.225 Uiso 1 1 calc R . . C24 C 0.1539(7) 0.5569(9) 0.9094(5) 0.108(3) Uani 1 1 d DU . . H24A H 0.2108 0.5719 0.9170 0.129 Uiso 1 1 calc R . . H24B H 0.1386 0.5002 0.8788 0.129 Uiso 1 1 calc R . . C25 C 0.1425(8) 0.5118(11) 0.9617(5) 0.145(4) Uani 1 1 d DU . . H25A H 0.1796 0.5465 0.9956 0.217 Uiso 1 1 calc R . . H25B H 0.1518 0.4322 0.9631 0.217 Uiso 1 1 calc R . . H25C H 0.0884 0.5263 0.9617 0.217 Uiso 1 1 calc R . . C26 C 0.1738(8) 0.8277(11) 1.0175(5) 0.120(3) Uani 1 1 d DU . . H26A H 0.2239 0.8267 1.0079 0.144 Uiso 1 1 calc R . . H26B H 0.1557 0.7506 1.0173 0.144 Uiso 1 1 calc R . . C27 C 0.1892(8) 0.8731(11) 1.0767(5) 0.152(4) Uani 1 1 d DU . . H27A H 0.2225 0.9387 1.0810 0.227 Uiso 1 1 calc R . . H27B H 0.2162 0.8176 1.1051 0.227 Uiso 1 1 calc R . . H27C H 0.1391 0.8929 1.0829 0.227 Uiso 1 1 calc R . . C28 C 0.1156(7) 1.1399(10) 0.9777(6) 0.123(3) Uani 1 1 d DU . . H28A H 0.1638 1.1774 0.9752 0.148 Uiso 1 1 calc R . . H28B H 0.1309 1.0951 1.0134 0.148 Uiso 1 1 calc R . . C29 C 0.0595(7) 1.2255(9) 0.9841(5) 0.129(4) Uani 1 1 d DU . . H29A H 0.0449 1.2726 0.9497 0.193 Uiso 1 1 calc R . . H29B H 0.0845 1.2703 1.0183 0.193 Uiso 1 1 calc R . . H29C H 0.0122 1.1902 0.9883 0.193 Uiso 1 1 calc R . . C30 C 0.4552(6) 0.8293(8) 0.7720(4) 0.091(3) Uani 1 1 d . . . H30A H 0.4208 0.8762 0.7420 0.137 Uiso 1 1 calc R . . H30B H 0.4582 0.7559 0.7561 0.137 Uiso 1 1 calc R . . H30C H 0.5081 0.8616 0.7854 0.137 Uiso 1 1 calc R . . C31 C 0.4230(5) 0.8205(7) 0.8205(4) 0.055(2) Uani 1 1 d . . . C32 C 0.3778(8) 0.1032(11) 0.0533(6) 0.125(5) Uani 1 1 d . . . H32A H 0.3590 0.0864 0.0120 0.187 Uiso 1 1 calc R . . H32B H 0.3744 0.0370 0.0754 0.187 Uiso 1 1 calc R . . H32C H 0.4328 0.1278 0.0639 0.187 Uiso 1 1 calc R . . C33 C 0.3301(9) 0.1885(14) 0.0661(6) 0.110(5) Uani 1 1 d . . . Co1 Co 0.07394(6) 0.89348(10) 0.83950(5) 0.0528(4) Uani 1 1 d . . . Fe1 Fe 0.50611(6) 0.75817(8) 1.10879(4) 0.0338(3) Uani 1 1 d . . . Mn1 Mn 0.31210(6) 0.90166(9) 0.90652(5) 0.0370(3) Uani 1 1 d . . . N1 N 0.3874(4) 0.8267(6) 0.9905(3) 0.0500(18) Uani 1 1 d . . . N2 N 0.3911(4) 1.0496(6) 0.9124(3) 0.0539(19) Uani 1 1 d . . . N3 N 0.4239(5) 0.9205(6) 1.1713(3) 0.086(3) Uani 1 1 d . . . N4 N 0.5857(4) 0.7252(5) 1.1857(3) 0.0407(16) Uani 1 1 d . . . N5 N 0.6025(4) 0.6171(5) 1.2032(3) 0.0452(17) Uani 1 1 d . . . N6 N 0.4376(4) 0.6372(5) 1.1226(3) 0.0398(16) Uani 1 1 d . . . N7 N 0.4714(4) 0.5367(5) 1.1459(3) 0.0444(17) Uani 1 1 d . . . N8 N 0.5581(3) 0.6436(5) 1.0736(3) 0.0362(15) Uani 1 1 d . . . N9 N 0.5816(4) 0.5462(5) 1.1025(3) 0.0405(16) Uani 1 1 d . . . N10 N 0.3973(4) 0.8197(6) 0.8578(3) 0.066(2) Uani 1 1 d . . . N11 N 0.2884(8) 0.2594(11) 0.0721(6) 0.133(4) Uani 1 1 d . . . O1 O 0.2408(3) 0.9600(4) 0.8206(2) 0.0523(14) Uani 1 1 d . . . O2 O 0.1421(4) 1.1198(5) 0.8109(3) 0.088(2) Uani 1 1 d U . . O3 O 0.1181(4) 0.9785(5) 0.7329(3) 0.0789(19) Uani 1 1 d U . . O4 O 0.2380(3) 0.7558(4) 0.8878(2) 0.0545(15) Uani 1 1 d . . . O5 O 0.1422(4) 0.6878(6) 0.7926(3) 0.103(2) Uani 1 1 d U . . O6 O 0.1105(4) 0.6567(5) 0.8877(3) 0.093(2) Uani 1 1 d U . . O7 O 0.2264(3) 0.9783(4) 0.9426(2) 0.0522(15) Uani 1 1 d . . . O8 O 0.1185(4) 0.8853(6) 0.9751(3) 0.106(2) Uani 1 1 d U . . O9 O 0.0906(4) 1.0700(6) 0.9320(3) 0.108(2) Uani 1 1 d U . . P1 P 0.15288(13) 0.9885(2) 0.80281(10) 0.0517(6) Uani 1 1 d . . . P2 P 0.15083(13) 0.74700(19) 0.85494(11) 0.0539(6) Uani 1 1 d . . . P3 P 0.13740(14) 0.9579(2) 0.92612(10) 0.0565(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.073(7) 0.034(6) 0.043(6) 0.009(5) 0.024(6) 0.007(5) C1 0.042(5) 0.016(4) 0.040(5) 0.005(4) 0.010(4) 0.002(3) C2 0.045(5) 0.039(5) 0.031(4) 0.006(4) 0.009(4) -0.001(4) C3 0.064(6) 0.041(5) 0.047(5) 0.006(4) 0.020(5) 0.002(4) C4 0.060(6) 0.047(6) 0.041(5) -0.003(5) 0.009(5) -0.007(5) C5 0.069(6) 0.065(7) 0.044(5) -0.003(5) 0.004(5) -0.008(5) C6 0.071(6) 0.057(7) 0.041(5) 0.011(5) 0.012(5) 0.003(5) C7 0.056(6) 0.054(6) 0.058(6) 0.001(5) 0.019(5) -0.002(5) C8 0.064(6) 0.059(7) 0.074(7) -0.002(5) 0.032(6) -0.015(5) C9 0.075(7) 0.058(7) 0.062(6) 0.001(5) 0.029(6) -0.016(5) C10 0.047(5) 0.049(6) 0.042(5) 0.002(4) 0.022(4) -0.004(4) C11 0.071(6) 0.063(7) 0.052(6) -0.004(5) 0.028(5) 0.005(5) C12 0.056(5) 0.050(6) 0.058(6) -0.010(5) 0.020(5) 0.008(4) C13 0.071(8) 0.100(12) 0.120(12) 0.016(10) 0.010(8) -0.008(8) C14 0.080(8) 0.116(13) 0.106(11) 0.002(11) 0.016(8) -0.009(8) C15 0.067(7) 0.103(11) 0.108(10) 0.004(10) 0.014(8) -0.017(7) C16 0.060(7) 0.105(11) 0.103(10) 0.003(9) 0.028(7) -0.007(7) C17 0.062(7) 0.106(12) 0.120(12) -0.020(9) 0.017(8) 0.009(7) C18 0.091(7) 0.085(8) 0.140(12) 0.007(8) 0.020(8) -0.007(6) C19 0.128(11) 0.111(9) 0.150(13) -0.023(9) 0.014(10) -0.010(8) C20 0.085(8) 0.110(9) 0.067(5) 0.012(7) 0.024(5) -0.003(6) C21 0.116(9) 0.130(11) 0.073(5) 0.013(8) 0.023(6) -0.003(8) C22 0.100(9) 0.111(11) 0.128(11) -0.025(8) 0.019(9) 0.000(7) C23 0.144(12) 0.154(14) 0.146(13) -0.005(10) 0.037(10) -0.009(10) C24 0.097(5) 0.081(5) 0.150(6) 0.014(5) 0.044(5) -0.003(4) C25 0.156(8) 0.128(8) 0.144(8) 0.031(6) 0.039(7) 0.006(7) C26 0.124(6) 0.132(7) 0.113(6) 0.018(5) 0.048(6) 0.010(5) C27 0.154(9) 0.167(10) 0.125(6) 0.002(7) 0.030(8) 0.019(8) C28 0.118(6) 0.120(7) 0.124(6) -0.031(5) 0.027(6) 0.026(5) C29 0.133(8) 0.124(8) 0.134(8) -0.034(6) 0.049(7) 0.026(6) C30 0.111(9) 0.098(9) 0.078(7) 0.003(7) 0.050(7) 0.005(7) C31 0.065(6) 0.049(6) 0.058(6) 0.002(5) 0.027(5) 0.007(5) C32 0.134(12) 0.112(12) 0.118(11) 0.017(10) 0.023(10) -0.005(9) C33 0.120(14) 0.114(14) 0.097(10) 0.004(11) 0.034(10) -0.019(10) Co1 0.0402(7) 0.0513(8) 0.0630(8) 0.0061(6) 0.0102(6) -0.0026(6) Fe1 0.0469(6) 0.0239(6) 0.0324(6) 0.0020(5) 0.0148(5) -0.0009(5) Mn1 0.0426(7) 0.0285(7) 0.0384(7) 0.0022(6) 0.0104(6) -0.0053(5) N1 0.049(4) 0.048(5) 0.053(4) 0.002(4) 0.015(4) -0.013(4) N2 0.059(5) 0.053(5) 0.054(5) 0.006(4) 0.024(4) -0.010(4) N3 0.133(8) 0.059(6) 0.079(6) -0.010(5) 0.051(6) 0.040(5) N4 0.065(4) 0.019(4) 0.036(4) 0.007(3) 0.013(4) 0.006(3) N5 0.055(4) 0.041(5) 0.033(4) 0.004(3) 0.004(4) 0.002(3) N6 0.048(4) 0.037(4) 0.037(4) 0.003(3) 0.017(3) -0.008(3) N7 0.063(5) 0.030(4) 0.045(4) 0.008(3) 0.024(4) -0.010(3) N8 0.049(4) 0.022(4) 0.042(4) 0.003(3) 0.020(3) 0.000(3) N9 0.058(4) 0.028(4) 0.040(4) -0.007(3) 0.022(4) 0.000(3) N10 0.085(6) 0.057(5) 0.063(5) -0.002(4) 0.035(5) 0.003(4) N11 0.154(12) 0.125(12) 0.116(9) -0.007(9) 0.036(9) -0.010(8) O1 0.053(3) 0.052(4) 0.048(3) 0.016(3) 0.010(3) 0.004(3) O2 0.068(4) 0.069(5) 0.127(6) 0.018(4) 0.027(5) -0.001(3) O3 0.068(4) 0.103(5) 0.060(4) 0.015(4) 0.012(3) -0.007(4) O4 0.047(3) 0.033(3) 0.078(4) -0.002(3) 0.011(3) -0.007(3) O5 0.088(5) 0.086(5) 0.119(6) -0.046(5) 0.007(5) 0.003(4) O6 0.076(4) 0.060(4) 0.153(6) 0.009(4) 0.051(4) -0.010(3) O7 0.052(3) 0.052(4) 0.051(3) -0.011(3) 0.014(3) 0.002(3) O8 0.109(6) 0.129(6) 0.097(5) 0.028(4) 0.059(5) -0.003(4) O9 0.097(5) 0.115(6) 0.111(6) -0.033(4) 0.031(5) 0.032(4) P1 0.0528(15) 0.0488(16) 0.0487(14) 0.0082(12) 0.0082(12) 0.0000(12) P2 0.0510(14) 0.0364(14) 0.0701(16) -0.0049(13) 0.0122(13) -0.0104(12) P3 0.0580(15) 0.0561(16) 0.0581(15) -0.0038(13) 0.0217(13) 0.0035(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 B1 N5 1.511(11) . ? B1 N7 1.529(11) . ? B1 N9 1.550(9) . ? B1 H1 0.9800 . ? C1 N1 1.152(8) . ? C1 Fe1 1.906(8) . ? C2 N2 1.151(8) 3_677 ? C2 Fe1 1.895(8) . ? C3 N3 1.150(8) . ? C3 Fe1 1.907(8) . ? C4 N4 1.340(9) . ? C4 C5 1.376(10) . ? C4 H4 0.9300 . ? C5 C6 1.357(11) . ? C5 H5 0.9300 . ? C6 N5 1.345(9) . ? C6 H6 0.9300 . ? C7 N6 1.317(9) . ? C7 C8 1.395(10) . ? C7 H7 0.9300 . ? C8 C9 1.351(12) . ? C8 H8 0.9300 . ? C9 N7 1.325(9) . ? C9 H9 0.9300 . ? C10 N8 1.328(8) . ? C10 C11 1.353(10) . ? C10 H10 0.9300 . ? C11 C12 1.373(10) . ? C11 H11 0.9300 . ? C12 N9 1.339(8) . ? C12 H12 0.9300 . ? C13 C14 1.341(15) . ? C13 C17 1.413(15) . ? C13 Co1 2.067(12) . ? C13 H13 0.9800 . ? C14 C15 1.288(14) . ? C14 Co1 2.099(13) . ? C14 H14 0.9800 . ? C15 C16 1.310(14) . ? C15 Co1 2.073(11) . ? C15 H15 0.9800 . ? C16 C17 1.452(14) . ? C16 Co1 2.066(10) . ? C16 H16 0.9800 . ? C17 Co1 2.031(10) . ? C17 H17 0.9800 . ? C18 O2 1.344(11) . ? C18 C19 1.399(8) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 O3 1.406(9) . ? C20 C21 1.465(8) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.422(9) . ? C22 O5 1.568(11) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 O6 1.419(11) . ? C24 C25 1.428(8) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 O8 1.352(13) . ? C26 C27 1.458(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 O9 1.336(12) . ? C28 C29 1.453(8) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C31 1.438(11) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 N10 1.111(8) . ? C32 C33 1.406(16) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 N11 1.153(15) . ? Co1 P2 2.163(3) . ? Co1 P3 2.164(3) . ? Co1 P1 2.165(2) . ? Fe1 N8 1.964(5) . ? Fe1 N6 1.964(6) . ? Fe1 N4 1.972(6) . ? Mn1 O4 2.130(5) . ? Mn1 O7 2.146(5) . ? Mn1 O1 2.160(5) . ? Mn1 N2 2.215(7) . ? Mn1 N1 2.218(7) . ? Mn1 N10 2.362(7) . ? N2 C2 1.151(8) 3_677 ? N4 N5 1.357(7) . ? N6 N7 1.375(8) . ? N8 N9 1.347(7) . ? O1 P1 1.501(5) . ? O2 P1 1.593(7) . ? O3 P1 1.595(6) . ? O4 P2 1.487(5) . ? O5 P2 1.610(7) . ? O6 P2 1.613(6) . ? O7 P3 1.501(5) . ? O8 P3 1.568(6) . ? O9 P3 1.593(7) . ? 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 N5 B1 N7 108.7(6) . . ? N5 B1 N9 107.3(6) . . ? N7 B1 N9 105.5(7) . . ? N5 B1 H1 111.7 . . ? N7 B1 H1 111.6 . . ? N9 B1 H1 111.6 . . ? N1 C1 Fe1 177.6(7) . . ? N2 C2 Fe1 177.0(7) 3_677 . ? N3 C3 Fe1 175.9(7) . . ? N4 C4 C5 110.0(8) . . ? N4 C4 H4 125.0 . . ? C5 C4 H4 125.0 . . ? C6 C5 C4 105.0(8) . . ? C6 C5 H5 127.5 . . ? C4 C5 H5 127.5 . . ? N5 C6 C5 109.7(8) . . ? N5 C6 H6 125.2 . . ? C5 C6 H6 125.2 . . ? N6 C7 C8 109.7(8) . . ? N6 C7 H7 125.2 . . ? C8 C7 H7 125.2 . . ? C9 C8 C7 105.2(8) . . ? C9 C8 H8 127.4 . . ? C7 C8 H8 127.4 . . ? N7 C9 C8 109.6(9) . . ? N7 C9 H9 125.2 . . ? C8 C9 H9 125.2 . . ? N8 C10 C11 111.1(7) . . ? N8 C10 H10 124.5 . . ? C11 C10 H10 124.5 . . ? C10 C11 C12 105.2(7) . . ? C10 C11 H11 127.4 . . ? C12 C11 H11 127.4 . . ? N9 C12 C11 108.0(7) . . ? N9 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? C14 C13 C17 110.4(13) . . ? C14 C13 Co1 72.5(8) . . ? C17 C13 Co1 68.5(7) . . ? C14 C13 H13 124.8 . . ? C17 C13 H13 124.8 . . ? Co1 C13 H13 124.8 . . ? C15 C14 C13 104.6(14) . . ? C15 C14 Co1 70.9(8) . . ? C13 C14 Co1 69.9(8) . . ? C15 C14 H14 127.6 . . ? C13 C14 H14 127.6 . . ? Co1 C14 H14 127.6 . . ? C14 C15 C16 118.2(14) . . ? C14 C15 Co1 73.1(8) . . ? C16 C15 Co1 71.3(7) . . ? C14 C15 H15 120.7 . . ? C16 C15 H15 120.7 . . ? Co1 C15 H15 120.7 . . ? C15 C16 C17 102.9(12) . . ? C15 C16 Co1 71.8(7) . . ? C17 C16 Co1 68.0(6) . . ? C15 C16 H16 128.4 . . ? C17 C16 H16 128.4 . . ? Co1 C16 H16 128.4 . . ? C13 C17 C16 103.7(11) . . ? C13 C17 Co1 71.2(7) . . ? C16 C17 Co1 70.5(6) . . ? C13 C17 H17 127.9 . . ? C16 C17 H17 127.9 . . ? Co1 C17 H17 127.9 . . ? O2 C18 C19 126.2(11) . . ? O2 C18 H18A 105.8 . . ? C19 C18 H18A 105.8 . . ? O2 C18 H18B 105.8 . . ? C19 C18 H18B 105.8 . . ? H18A C18 H18B 106.2 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O3 C20 C21 109.5(8) . . ? O3 C20 H20A 109.8 . . ? C21 C20 H20A 109.8 . . ? O3 C20 H20B 109.8 . . ? C21 C20 H20B 109.8 . . ? H20A C20 H20B 108.2 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 O5 103.8(10) . . ? C23 C22 H22A 111.0 . . ? O5 C22 H22A 111.0 . . ? C23 C22 H22B 111.0 . . ? O5 C22 H22B 111.0 . . ? H22A C22 H22B 109.0 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O6 C24 C25 115.5(10) . . ? O6 C24 H24A 108.4 . . ? C25 C24 H24A 108.4 . . ? O6 C24 H24B 108.4 . . ? C25 C24 H24B 108.4 . . ? H24A C24 H24B 107.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O8 C26 C27 114.5(12) . . ? O8 C26 H26A 108.6 . . ? C27 C26 H26A 108.6 . . ? O8 C26 H26B 108.6 . . ? C27 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O9 C28 C29 117.4(11) . . ? O9 C28 H28A 107.9 . . ? C29 C28 H28A 107.9 . . ? O9 C28 H28B 107.9 . . ? C29 C28 H28B 107.9 . . ? H28A C28 H28B 107.2 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C31 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N10 C31 C30 176.2(10) . . ? C33 C32 H32A 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C33 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N11 C33 C32 174.9(17) . . ? C17 Co1 C16 41.5(4) . . ? C17 Co1 C13 40.3(4) . . ? C16 Co1 C13 66.0(5) . . ? C17 Co1 C15 63.6(5) . . ? C16 Co1 C15 36.9(4) . . ? C13 Co1 C15 60.3(5) . . ? C17 Co1 C14 66.4(5) . . ? C16 Co1 C14 64.7(5) . . ? C13 Co1 C14 37.6(4) . . ? C15 Co1 C14 35.9(4) . . ? C17 Co1 P2 145.2(5) . . ? C16 Co1 P2 103.9(4) . . ? C13 Co1 P2 144.1(5) . . ? C15 Co1 P2 90.4(4) . . ? C14 Co1 P2 106.6(4) . . ? C17 Co1 P3 93.9(4) . . ? C16 Co1 P3 102.4(4) . . ? C13 Co1 P3 124.6(5) . . ? C15 Co1 P3 137.7(4) . . ? C14 Co1 P3 160.2(4) . . ? P2 Co1 P3 90.79(10) . . ? C17 Co1 P1 121.5(5) . . ? C16 Co1 P1 158.9(4) . . ? C13 Co1 P1 92.8(4) . . ? C15 Co1 P1 132.3(5) . . ? C14 Co1 P1 98.5(4) . . ? P2 Co1 P1 92.94(10) . . ? P3 Co1 P1 89.85(10) . . ? C2 Fe1 C1 85.1(3) . . ? C2 Fe1 C3 89.7(3) . . ? C1 Fe1 C3 88.3(3) . . ? C2 Fe1 N8 93.8(3) . . ? C1 Fe1 N8 93.5(3) . . ? C3 Fe1 N8 176.2(3) . . ? C2 Fe1 N6 178.4(3) . . ? C1 Fe1 N6 93.4(3) . . ? C3 Fe1 N6 89.5(3) . . ? N8 Fe1 N6 87.0(2) . . ? C2 Fe1 N4 92.0(3) . . ? C1 Fe1 N4 176.6(3) . . ? C3 Fe1 N4 89.9(3) . . ? N8 Fe1 N4 88.5(2) . . ? N6 Fe1 N4 89.4(3) . . ? O4 Mn1 O7 88.69(19) . . ? O4 Mn1 O1 85.8(2) . . ? O7 Mn1 O1 88.5(2) . . ? O4 Mn1 N2 171.2(2) . . ? O7 Mn1 N2 97.7(2) . . ? O1 Mn1 N2 88.3(2) . . ? O4 Mn1 N1 90.9(2) . . ? O7 Mn1 N1 95.9(2) . . ? O1 Mn1 N1 174.5(2) . . ? N2 Mn1 N1 94.5(2) . . ? O4 Mn1 N10 89.7(2) . . ? O7 Mn1 N10 174.5(2) . . ? O1 Mn1 N10 86.2(2) . . ? N2 Mn1 N10 83.4(2) . . ? N1 Mn1 N10 89.4(2) . . ? C1 N1 Mn1 172.3(6) . . ? C2 N2 Mn1 168.9(6) 3_677 . ? C4 N4 N5 107.1(6) . . ? C4 N4 Fe1 132.9(5) . . ? N5 N4 Fe1 120.0(5) . . ? C6 N5 N4 108.1(7) . . ? C6 N5 B1 133.5(8) . . ? N4 N5 B1 118.3(6) . . ? C7 N6 N7 106.9(6) . . ? C7 N6 Fe1 133.2(6) . . ? N7 N6 Fe1 119.8(5) . . ? C9 N7 N6 108.7(7) . . ? C9 N7 B1 133.5(8) . . ? N6 N7 B1 117.7(6) . . ? C10 N8 N9 106.3(6) . . ? C10 N8 Fe1 134.5(5) . . ? N9 N8 Fe1 119.2(4) . . ? C12 N9 N8 109.4(6) . . ? C12 N9 B1 131.2(7) . . ? N8 N9 B1 119.2(6) . . ? C31 N10 Mn1 149.3(7) . . ? P1 O1 Mn1 125.7(3) . . ? C18 O2 P1 120.2(7) . . ? C20 O3 P1 121.2(5) . . ? P2 O4 Mn1 128.8(3) . . ? C22 O5 P2 122.3(6) . . ? C24 O6 P2 118.1(6) . . ? P3 O7 Mn1 128.3(3) . . ? C26 O8 P3 124.9(8) . . ? C28 O9 P3 123.1(7) . . ? O1 P1 O2 109.6(3) . . ? O1 P1 O3 107.9(3) . . ? O2 P1 O3 100.3(4) . . ? O1 P1 Co1 119.4(2) . . ? O2 P1 Co1 110.5(2) . . ? O3 P1 Co1 107.3(2) . . ? O4 P2 O5 108.0(3) . . ? O4 P2 O6 108.7(4) . . ? O5 P2 O6 103.0(4) . . ? O4 P2 Co1 121.0(2) . . ? O5 P2 Co1 108.6(3) . . ? O6 P2 Co1 106.2(3) . . ? O7 P3 O8 109.4(4) . . ? O7 P3 O9 111.0(4) . . ? O8 P3 O9 99.6(4) . . ? O7 P3 Co1 119.6(2) . . ? O8 P3 Co1 110.6(3) . . ? O9 P3 Co1 104.7(3) . . ? 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 N4 C4 C5 C6 0.1(9) . . . . ? C4 C5 C6 N5 0.7(9) . . . . ? N6 C7 C8 C9 -0.4(10) . . . . ? C7 C8 C9 N7 1.2(10) . . . . ? N8 C10 C11 C12 -0.4(10) . . . . ? C10 C11 C12 N9 -0.6(10) . . . . ? C17 C13 C14 C15 4.8(15) . . . . ? Co1 C13 C14 C15 63.0(9) . . . . ? C17 C13 C14 Co1 -58.2(9) . . . . ? C13 C14 C15 C16 -5.2(16) . . . . ? Co1 C14 C15 C16 57.1(11) . . . . ? C13 C14 C15 Co1 -62.3(9) . . . . ? C14 C15 C16 C17 3.3(15) . . . . ? Co1 C15 C16 C17 61.3(7) . . . . ? C14 C15 C16 Co1 -58.0(11) . . . . ? C14 C13 C17 C16 -3.0(13) . . . . ? Co1 C13 C17 C16 -63.6(7) . . . . ? C14 C13 C17 Co1 60.6(9) . . . . ? C15 C16 C17 C13 0.0(12) . . . . ? Co1 C16 C17 C13 64.1(7) . . . . ? C15 C16 C17 Co1 -64.0(8) . . . . ? C13 C17 Co1 C16 -112.6(11) . . . . ? C16 C17 Co1 C13 112.6(11) . . . . ? C13 C17 Co1 C15 -74.4(8) . . . . ? C16 C17 Co1 C15 38.2(7) . . . . ? C13 C17 Co1 C14 -34.7(7) . . . . ? C16 C17 Co1 C14 77.9(8) . . . . ? C13 C17 Co1 P2 -120.0(10) . . . . ? C16 C17 Co1 P2 -7.3(13) . . . . ? C13 C17 Co1 P3 143.0(9) . . . . ? C16 C17 Co1 P3 -104.4(8) . . . . ? C13 C17 Co1 P1 50.8(9) . . . . ? C16 C17 Co1 P1 163.4(7) . . . . ? C15 C16 Co1 C17 112.7(12) . . . . ? C15 C16 Co1 C13 71.9(9) . . . . ? C17 C16 Co1 C13 -40.8(7) . . . . ? C17 C16 Co1 C15 -112.7(12) . . . . ? C15 C16 Co1 C14 30.5(8) . . . . ? C17 C16 Co1 C14 -82.3(8) . . . . ? C15 C16 Co1 P2 -71.6(9) . . . . ? C17 C16 Co1 P2 175.7(8) . . . . ? C15 C16 Co1 P3 -165.5(8) . . . . ? C17 C16 Co1 P3 81.7(8) . . . . ? C15 C16 Co1 P1 70.3(16) . . . . ? C17 C16 Co1 P1 -42.4(17) . . . . ? C14 C13 Co1 C17 -121.1(12) . . . . ? C14 C13 Co1 C16 -79.1(8) . . . . ? C17 C13 Co1 C16 42.0(7) . . . . ? C14 C13 Co1 C15 -38.0(7) . . . . ? C17 C13 Co1 C15 83.1(8) . . . . ? C17 C13 Co1 C14 121.1(12) . . . . ? C14 C13 Co1 P2 1.3(13) . . . . ? C17 C13 Co1 P2 122.4(10) . . . . ? C14 C13 Co1 P3 -167.9(8) . . . . ? C17 C13 Co1 P3 -46.8(10) . . . . ? C14 C13 Co1 P1 100.3(9) . . . . ? C17 C13 Co1 P1 -138.6(9) . . . . ? C14 C15 Co1 C17 85.6(9) . . . . ? C16 C15 Co1 C17 -43.0(8) . . . . ? C14 C15 Co1 C16 128.7(13) . . . . ? C14 C15 Co1 C13 39.8(8) . . . . ? C16 C15 Co1 C13 -88.9(9) . . . . ? C16 C15 Co1 C14 -128.7(13) . . . . ? C14 C15 Co1 P2 -118.4(9) . . . . ? C16 C15 Co1 P2 112.9(8) . . . . ? C14 C15 Co1 P3 149.9(8) . . . . ? C16 C15 Co1 P3 21.3(11) . . . . ? C14 C15 Co1 P1 -24.0(12) . . . . ? C16 C15 Co1 P1 -152.7(7) . . . . ? C15 C14 Co1 C17 -77.0(9) . . . . ? C13 C14 Co1 C17 37.2(8) . . . . ? C15 C14 Co1 C16 -31.2(8) . . . . ? C13 C14 Co1 C16 83.0(8) . . . . ? C15 C14 Co1 C13 -114.2(12) . . . . ? C13 C14 Co1 C15 114.2(12) . . . . ? C15 C14 Co1 P2 66.6(9) . . . . ? C13 C14 Co1 P2 -179.2(8) . . . . ? C15 C14 Co1 P3 -83.7(18) . . . . ? C13 C14 Co1 P3 31(2) . . . . ? C15 C14 Co1 P1 162.3(9) . . . . ? C13 C14 Co1 P1 -83.5(9) . . . . ? N2 C2 Fe1 C1 137(14) 3_677 . . . ? N2 C2 Fe1 C3 49(14) 3_677 . . . ? N2 C2 Fe1 N8 -130(14) 3_677 . . . ? N2 C2 Fe1 N6 112(15) 3_677 . . . ? N2 C2 Fe1 N4 -41(14) 3_677 . . . ? N1 C1 Fe1 C2 -1(16) . . . . ? N1 C1 Fe1 C3 89(16) . . . . ? N1 C1 Fe1 N8 -95(16) . . . . ? N1 C1 Fe1 N6 178(100) . . . . ? N1 C1 Fe1 N4 32(19) . . . . ? N3 C3 Fe1 C2 -118(12) . . . . ? N3 C3 Fe1 C1 157(12) . . . . ? N3 C3 Fe1 N8 38(15) . . . . ? N3 C3 Fe1 N6 64(12) . . . . ? N3 C3 Fe1 N4 -26(12) . . . . ? Fe1 C1 N1 Mn1 -19(20) . . . . ? O4 Mn1 N1 C1 -176(4) . . . . ? O7 Mn1 N1 C1 -87(4) . . . . ? O1 Mn1 N1 C1 131(4) . . . . ? N2 Mn1 N1 C1 11(4) . . . . ? N10 Mn1 N1 C1 94(4) . . . . ? O4 Mn1 N2 C2 9(5) . . . 3_677 ? O7 Mn1 N2 C2 -128(3) . . . 3_677 ? O1 Mn1 N2 C2 -39(3) . . . 3_677 ? N1 Mn1 N2 C2 136(3) . . . 3_677 ? N10 Mn1 N2 C2 47(3) . . . 3_677 ? C5 C4 N4 N5 -0.9(8) . . . . ? C5 C4 N4 Fe1 175.6(5) . . . . ? C2 Fe1 N4 C4 43.9(7) . . . . ? C1 Fe1 N4 C4 11(5) . . . . ? C3 Fe1 N4 C4 -45.8(7) . . . . ? N8 Fe1 N4 C4 137.7(6) . . . . ? N6 Fe1 N4 C4 -135.3(6) . . . . ? C2 Fe1 N4 N5 -139.9(5) . . . . ? C1 Fe1 N4 N5 -173(4) . . . . ? C3 Fe1 N4 N5 130.3(5) . . . . ? N8 Fe1 N4 N5 -46.2(5) . . . . ? N6 Fe1 N4 N5 40.8(5) . . . . ? C5 C6 N5 N4 -1.3(8) . . . . ? C5 C6 N5 B1 179.6(7) . . . . ? C4 N4 N5 C6 1.3(7) . . . . ? Fe1 N4 N5 C6 -175.7(4) . . . . ? C4 N4 N5 B1 -179.4(6) . . . . ? Fe1 N4 N5 B1 3.6(8) . . . . ? N7 B1 N5 C6 119.7(9) . . . . ? N9 B1 N5 C6 -126.6(8) . . . . ? N7 B1 N5 N4 -59.3(8) . . . . ? N9 B1 N5 N4 54.4(9) . . . . ? C8 C7 N6 N7 -0.5(8) . . . . ? C8 C7 N6 Fe1 176.4(5) . . . . ? C2 Fe1 N6 C7 -12(10) . . . . ? C1 Fe1 N6 C7 -37.4(7) . . . . ? C3 Fe1 N6 C7 50.9(7) . . . . ? N8 Fe1 N6 C7 -130.7(7) . . . . ? N4 Fe1 N6 C7 140.8(7) . . . . ? C2 Fe1 N6 N7 164(10) . . . . ? C1 Fe1 N6 N7 139.1(5) . . . . ? C3 Fe1 N6 N7 -132.6(5) . . . . ? N8 Fe1 N6 N7 45.7(5) . . . . ? N4 Fe1 N6 N7 -42.7(5) . . . . ? C8 C9 N7 N6 -1.5(9) . . . . ? C8 C9 N7 B1 -177.9(8) . . . . ? C7 N6 N7 C9 1.2(8) . . . . ? Fe1 N6 N7 C9 -176.2(5) . . . . ? C7 N6 N7 B1 178.2(6) . . . . ? Fe1 N6 N7 B1 0.9(8) . . . . ? N5 B1 N7 C9 -127.3(8) . . . . ? N9 B1 N7 C9 117.8(9) . . . . ? N5 B1 N7 N6 56.6(8) . . . . ? N9 B1 N7 N6 -58.3(8) . . . . ? C11 C10 N8 N9 1.2(9) . . . . ? C11 C10 N8 Fe1 -178.5(6) . . . . ? C2 Fe1 N8 C10 -46.7(7) . . . . ? C1 Fe1 N8 C10 38.7(7) . . . . ? C3 Fe1 N8 C10 157(4) . . . . ? N6 Fe1 N8 C10 131.9(7) . . . . ? N4 Fe1 N8 C10 -138.6(7) . . . . ? C2 Fe1 N8 N9 133.7(5) . . . . ? C1 Fe1 N8 N9 -141.0(5) . . . . ? C3 Fe1 N8 N9 -23(5) . . . . ? N6 Fe1 N8 N9 -47.7(5) . . . . ? N4 Fe1 N8 N9 41.7(5) . . . . ? C11 C12 N9 N8 1.4(9) . . . . ? C11 C12 N9 B1 175.4(8) . . . . ? C10 N8 N9 C12 -1.6(8) . . . . ? Fe1 N8 N9 C12 178.2(5) . . . . ? C10 N8 N9 B1 -176.4(7) . . . . ? Fe1 N8 N9 B1 3.3(9) . . . . ? N5 B1 N9 C12 127.3(8) . . . . ? N7 B1 N9 C12 -116.9(8) . . . . ? N5 B1 N9 N8 -59.2(9) . . . . ? N7 B1 N9 N8 56.6(9) . . . . ? C30 C31 N10 Mn1 24(16) . . . . ? O4 Mn1 N10 C31 114.6(14) . . . . ? O7 Mn1 N10 C31 42(3) . . . . ? O1 Mn1 N10 C31 28.8(14) . . . . ? N2 Mn1 N10 C31 -59.9(14) . . . . ? N1 Mn1 N10 C31 -154.5(14) . . . . ? O4 Mn1 O1 P1 65.5(4) . . . . ? O7 Mn1 O1 P1 -23.3(4) . . . . ? N2 Mn1 O1 P1 -121.0(4) . . . . ? N1 Mn1 O1 P1 119(2) . . . . ? N10 Mn1 O1 P1 155.5(4) . . . . ? C19 C18 O2 P1 -162.6(11) . . . . ? C21 C20 O3 P1 -176.2(7) . . . . ? O7 Mn1 O4 P2 52.8(4) . . . . ? O1 Mn1 O4 P2 -35.8(4) . . . . ? N2 Mn1 O4 P2 -84.0(15) . . . . ? N1 Mn1 O4 P2 148.6(4) . . . . ? N10 Mn1 O4 P2 -122.0(4) . . . . ? C23 C22 O5 P2 -120.7(10) . . . . ? C25 C24 O6 P2 147.4(9) . . . . ? O4 Mn1 O7 P3 -29.0(4) . . . . ? O1 Mn1 O7 P3 56.8(4) . . . . ? N2 Mn1 O7 P3 144.9(4) . . . . ? N1 Mn1 O7 P3 -119.8(4) . . . . ? N10 Mn1 O7 P3 43(2) . . . . ? C27 C26 O8 P3 110.5(11) . . . . ? C29 C28 O9 P3 -167.3(8) . . . . ? Mn1 O1 P1 O2 94.5(4) . . . . ? Mn1 O1 P1 O3 -157.2(4) . . . . ? Mn1 O1 P1 Co1 -34.4(5) . . . . ? C18 O2 P1 O1 3.0(9) . . . . ? C18 O2 P1 O3 -110.4(9) . . . . ? C18 O2 P1 Co1 136.5(8) . . . . ? C20 O3 P1 O1 -43.9(8) . . . . ? C20 O3 P1 O2 70.7(8) . . . . ? C20 O3 P1 Co1 -173.8(7) . . . . ? C17 Co1 P1 O1 159.4(5) . . . . ? C16 Co1 P1 O1 -169.0(12) . . . . ? C13 Co1 P1 O1 -170.4(6) . . . . ? C15 Co1 P1 O1 -119.1(5) . . . . ? C14 Co1 P1 O1 -133.1(5) . . . . ? P2 Co1 P1 O1 -25.8(3) . . . . ? P3 Co1 P1 O1 65.0(3) . . . . ? C17 Co1 P1 O2 31.0(6) . . . . ? C16 Co1 P1 O2 62.6(12) . . . . ? C13 Co1 P1 O2 61.1(6) . . . . ? C15 Co1 P1 O2 112.5(6) . . . . ? C14 Co1 P1 O2 98.5(5) . . . . ? P2 Co1 P1 O2 -154.3(3) . . . . ? P3 Co1 P1 O2 -63.5(3) . . . . ? C17 Co1 P1 O3 -77.5(5) . . . . ? C16 Co1 P1 O3 -45.9(12) . . . . ? C13 Co1 P1 O3 -47.4(5) . . . . ? C15 Co1 P1 O3 4.0(6) . . . . ? C14 Co1 P1 O3 -10.0(5) . . . . ? P2 Co1 P1 O3 97.2(3) . . . . ? P3 Co1 P1 O3 -172.0(3) . . . . ? Mn1 O4 P2 O5 108.6(4) . . . . ? Mn1 O4 P2 O6 -140.4(4) . . . . ? Mn1 O4 P2 Co1 -17.2(5) . . . . ? C22 O5 P2 O4 9.4(8) . . . . ? C22 O5 P2 O6 -105.4(8) . . . . ? C22 O5 P2 Co1 142.2(7) . . . . ? C24 O6 P2 O4 -41.1(9) . . . . ? C24 O6 P2 O5 73.2(8) . . . . ? C24 O6 P2 Co1 -172.7(7) . . . . ? C17 Co1 P2 O4 -135.8(7) . . . . ? C16 Co1 P2 O4 -140.8(5) . . . . ? C13 Co1 P2 O4 151.0(7) . . . . ? C15 Co1 P2 O4 -175.5(5) . . . . ? C14 Co1 P2 O4 151.9(5) . . . . ? P3 Co1 P2 O4 -37.8(3) . . . . ? P1 Co1 P2 O4 52.1(3) . . . . ? C17 Co1 P2 O5 98.7(7) . . . . ? C16 Co1 P2 O5 93.7(5) . . . . ? C13 Co1 P2 O5 25.5(7) . . . . ? C15 Co1 P2 O5 58.9(5) . . . . ? C14 Co1 P2 O5 26.3(5) . . . . ? P3 Co1 P2 O5 -163.3(3) . . . . ? P1 Co1 P2 O5 -73.5(3) . . . . ? C17 Co1 P2 O6 -11.5(8) . . . . ? C16 Co1 P2 O6 -16.5(5) . . . . ? C13 Co1 P2 O6 -84.7(7) . . . . ? C15 Co1 P2 O6 -51.2(5) . . . . ? C14 Co1 P2 O6 -83.8(5) . . . . ? P3 Co1 P2 O6 86.5(3) . . . . ? P1 Co1 P2 O6 176.4(3) . . . . ? Mn1 O7 P3 O8 105.0(5) . . . . ? Mn1 O7 P3 O9 -146.1(4) . . . . ? Mn1 O7 P3 Co1 -24.0(5) . . . . ? C26 O8 P3 O7 -14.7(10) . . . . ? C26 O8 P3 O9 -131.1(10) . . . . ? C26 O8 P3 Co1 119.0(9) . . . . ? C28 O9 P3 O7 -43.9(10) . . . . ? C28 O9 P3 O8 71.3(10) . . . . ? C28 O9 P3 Co1 -174.3(9) . . . . ? C17 Co1 P3 O7 -156.4(5) . . . . ? C16 Co1 P3 O7 162.5(5) . . . . ? C13 Co1 P3 O7 -128.2(5) . . . . ? C15 Co1 P3 O7 149.6(6) . . . . ? C14 Co1 P3 O7 -150.3(13) . . . . ? P2 Co1 P3 O7 58.1(3) . . . . ? P1 Co1 P3 O7 -34.9(3) . . . . ? C17 Co1 P3 O8 75.2(6) . . . . ? C16 Co1 P3 O8 34.1(5) . . . . ? C13 Co1 P3 O8 103.4(5) . . . . ? C15 Co1 P3 O8 21.2(6) . . . . ? C14 Co1 P3 O8 81.3(14) . . . . ? P2 Co1 P3 O8 -70.3(3) . . . . ? P1 Co1 P3 O8 -163.3(3) . . . . ? C17 Co1 P3 O9 -31.2(5) . . . . ? C16 Co1 P3 O9 -72.3(5) . . . . ? C13 Co1 P3 O9 -3.0(5) . . . . ? C15 Co1 P3 O9 -85.2(6) . . . . ? C14 Co1 P3 O9 -25.1(14) . . . . ? P2 Co1 P3 O9 -176.8(3) . . . . ? P1 Co1 P3 O9 90.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.644 _refine_diff_density_min -0.574 _refine_diff_density_rms 0.089 #===END data_5 _database_code_depnum_ccdc_archive 'CCDC 786921' #TrackingRef '- cif-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H114 B2 Co2 Cu2 Fe2 N18 O18 P6, 2(H0.80 O0.40), 1.2(H2 O)' _chemical_formula_sum 'C70 H118 B2 Co2 Cu2 Fe2 N18 O20 P6' _chemical_formula_weight 2095.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_space_group_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 19.7982(19) _cell_length_b 20.434(2) _cell_length_c 26.698(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10800.9(18) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4352 _exptl_absorpt_coefficient_mu 1.100 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7481 _exptl_absorpt_correction_T_max 0.7938 _exptl_absorpt_process_details 'SADABS,2000; Bruker' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 56020 _diffrn_reflns_av_R_equivalents 0.0678 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10614 _reflns_number_gt 7037 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.07P)^2^+1.99P] 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 10614 _refine_ls_number_parameters 576 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0796 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.1418 _refine_ls_wR_factor_gt 0.1271 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _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 B1 B 0.1991(2) -0.0568(2) 0.38947(18) 0.0431(10) Uani 1 1 d . . . H11A H 0.1917 -0.0982 0.4072 0.052 Uiso 1 1 calc R . . C1 C 0.29798(19) 0.1304(2) 0.33958(14) 0.0416(8) Uani 1 1 d . . . C2 C 0.3307(2) 0.35017(19) 0.33744(13) 0.0409(8) Uani 1 1 d . . . C3 C 0.22535(19) 0.0821(2) 0.26301(16) 0.0442(9) Uani 1 1 d . . . C4 C 0.0614(2) 0.07710(18) 0.27260(15) 0.0432(9) Uani 1 1 d . . . H4A H 0.0969 0.1090 0.2731 0.065 Uiso 1 1 calc R . . H4B H 0.0204 0.0965 0.2848 0.065 Uiso 1 1 calc R . . H4C H 0.0546 0.0620 0.2389 0.065 Uiso 1 1 calc R . . C5 C 0.0806(2) 0.0198(2) 0.30573(15) 0.0461(9) Uani 1 1 d . . . C6 C 0.0421(2) -0.03656(19) 0.31732(15) 0.0464(9) Uani 1 1 d . . . H6 H -0.0006 -0.0474 0.3052 0.056 Uiso 1 1 calc R . . C7 C 0.0812(2) -0.0718(2) 0.35033(15) 0.0488(10) Uani 1 1 d . . . C8 C 0.0617(2) -0.1355(2) 0.37820(15) 0.0462(9) Uani 1 1 d . . . H8A H 0.0855 -0.1718 0.3637 0.069 Uiso 1 1 calc R . . H8B H 0.0139 -0.1426 0.3752 0.069 Uiso 1 1 calc R . . H8C H 0.0735 -0.1316 0.4129 0.069 Uiso 1 1 calc R . . C9 C 0.3789(2) 0.0281(2) 0.27368(15) 0.0483(9) Uani 1 1 d . . . H9A H 0.3533 0.0363 0.2438 0.072 Uiso 1 1 calc R . . H9B H 0.4221 0.0102 0.2649 0.072 Uiso 1 1 calc R . . H9C H 0.3852 0.0684 0.2916 0.072 Uiso 1 1 calc R . . C10 C 0.3406(2) -0.0208(2) 0.30689(15) 0.0456(9) Uani 1 1 d . . . C11 C 0.3582(2) -0.0840(2) 0.31989(15) 0.0491(10) Uani 1 1 d . . . H11 H 0.3973 -0.1058 0.3103 0.059 Uiso 1 1 calc R . . C12 C 0.31035(19) -0.10758(19) 0.34793(14) 0.0418(9) Uani 1 1 d . . . C13 C 0.3042(2) -0.1747(2) 0.37362(16) 0.0501(10) Uani 1 1 d . . . H13A H 0.3345 -0.2051 0.3579 0.075 Uiso 1 1 calc R . . H13B H 0.2587 -0.1904 0.3705 0.075 Uiso 1 1 calc R . . H13C H 0.3156 -0.1705 0.4084 0.075 Uiso 1 1 calc R . . C14 C 0.2355(2) 0.17534(19) 0.44613(15) 0.0468(9) Uani 1 1 d . . . H14A H 0.2809 0.1842 0.4355 0.070 Uiso 1 1 calc R . . H14B H 0.2282 0.1939 0.4787 0.070 Uiso 1 1 calc R . . H14C H 0.2043 0.1943 0.4227 0.070 Uiso 1 1 calc R . . C15 C 0.22427(19) 0.10032(19) 0.44840(14) 0.0411(8) Uani 1 1 d . . . C16 C 0.21733(18) 0.0622(2) 0.49329(14) 0.0430(9) Uani 1 1 d . . . H16 H 0.2204 0.0773 0.5261 0.052 Uiso 1 1 calc R . . C17 C 0.20519(18) -0.00121(19) 0.47818(13) 0.0388(8) Uani 1 1 d . . . C18 C 0.1935(2) -0.0628(2) 0.51002(15) 0.0469(10) Uani 1 1 d . . . H18A H 0.2337 -0.0726 0.5287 0.070 Uiso 1 1 calc R . . H18B H 0.1829 -0.0990 0.4885 0.070 Uiso 1 1 calc R . . H18C H 0.1567 -0.0554 0.5327 0.070 Uiso 1 1 calc R . . C19 C 0.41077(19) 0.2332(2) 0.54343(14) 0.0441(9) Uani 1 1 d . . . H19A H 0.3729 0.2167 0.5241 0.053 Uiso 1 1 calc R . . H19B H 0.4057 0.2803 0.5459 0.053 Uiso 1 1 calc R . . C20 C 0.4074(2) 0.2049(2) 0.59453(15) 0.0536(11) Uani 1 1 d . . . H20A H 0.4446 0.1755 0.5994 0.080 Uiso 1 1 calc R . . H20B H 0.3657 0.1816 0.5985 0.080 Uiso 1 1 calc R . . H20C H 0.4097 0.2395 0.6188 0.080 Uiso 1 1 calc R . . C21 C 0.4059(2) 0.0812(2) 0.45754(16) 0.0470(9) Uani 1 1 d . . . H21A H 0.3953 0.0889 0.4226 0.056 Uiso 1 1 calc R . . H21B H 0.3713 0.1027 0.4774 0.056 Uiso 1 1 calc R . . C22 C 0.4020(2) 0.0102(2) 0.46709(15) 0.0499(10) Uani 1 1 d . . . H22A H 0.4116 -0.0132 0.4367 0.075 Uiso 1 1 calc R . . H22B H 0.3574 -0.0008 0.4785 0.075 Uiso 1 1 calc R . . H22C H 0.4344 -0.0016 0.4923 0.075 Uiso 1 1 calc R . . C23 C 0.5539(2) 0.0214(2) 0.35384(16) 0.0510(10) Uani 1 1 d . . . H23A H 0.5789 0.0238 0.3227 0.061 Uiso 1 1 calc R . . H23B H 0.5064 0.0236 0.3452 0.061 Uiso 1 1 calc R . . C24 C 0.5660(2) -0.0430(2) 0.37498(16) 0.0507(10) Uani 1 1 d . . . H24A H 0.6064 -0.0611 0.3607 0.076 Uiso 1 1 calc R . . H24B H 0.5284 -0.0711 0.3675 0.076 Uiso 1 1 calc R . . H24C H 0.5712 -0.0394 0.4106 0.076 Uiso 1 1 calc R . . C25 C 0.6086(2) 0.1652(2) 0.27807(18) 0.0562(11) Uani 1 1 d . . . H25A H 0.5833 0.2044 0.2698 0.067 Uiso 1 1 calc R . . H25B H 0.5822 0.1284 0.2663 0.067 Uiso 1 1 calc R . . C26 C 0.6697(2) 0.1668(2) 0.24827(16) 0.0509(10) Uani 1 1 d . . . H26A H 0.6871 0.2106 0.2474 0.076 Uiso 1 1 calc R . . H26B H 0.6597 0.1526 0.2148 0.076 Uiso 1 1 calc R . . H26C H 0.7027 0.1381 0.2628 0.076 Uiso 1 1 calc R . . C27 C 0.6191(2) 0.3691(2) 0.33692(15) 0.0485(10) Uani 1 1 d . . . H27A H 0.5867 0.4032 0.3448 0.058 Uiso 1 1 calc R . . H27B H 0.6070 0.3509 0.3046 0.058 Uiso 1 1 calc R . . C28 C 0.68690(18) 0.3980(2) 0.33364(14) 0.0423(9) Uani 1 1 d . . . H28A H 0.7035 0.4069 0.3667 0.063 Uiso 1 1 calc R . . H28B H 0.6848 0.4381 0.3149 0.063 Uiso 1 1 calc R . . H28C H 0.7168 0.3680 0.3171 0.063 Uiso 1 1 calc R . . C29 C 0.4686(2) 0.3786(2) 0.44037(16) 0.0509(10) Uani 1 1 d . . . H29A H 0.4350 0.3540 0.4590 0.061 Uiso 1 1 calc R . . H29B H 0.4524 0.3831 0.4063 0.061 Uiso 1 1 calc R . . C30 C 0.4749(2) 0.4439(2) 0.46264(15) 0.0496(10) Uani 1 1 d . . . H30A H 0.5000 0.4409 0.4933 0.074 Uiso 1 1 calc R . . H30B H 0.4308 0.4611 0.4694 0.074 Uiso 1 1 calc R . . H30C H 0.4982 0.4723 0.4398 0.074 Uiso 1 1 calc R . . C31 C 0.6458(2) 0.1368(2) 0.46043(16) 0.0520(11) Uani 1 1 d . . . H31 H 0.6489 0.0906 0.4509 0.062 Uiso 1 1 calc R . . C32 C 0.6793(2) 0.1909(2) 0.43623(16) 0.0495(10) Uani 1 1 d . . . H32 H 0.7099 0.1890 0.4074 0.059 Uiso 1 1 calc R . . C33 C 0.6601(2) 0.2462(2) 0.46351(15) 0.0447(9) Uani 1 1 d . . . H33 H 0.6750 0.2911 0.4566 0.054 Uiso 1 1 calc R . . C34 C 0.6198(2) 0.2277(2) 0.50273(15) 0.0464(9) Uani 1 1 d . . . H34 H 0.6010 0.2568 0.5283 0.056 Uiso 1 1 calc R . . C35 C 0.6132(2) 0.1613(2) 0.50138(15) 0.0473(10) Uani 1 1 d . . . H35 H 0.5868 0.1353 0.5253 0.057 Uiso 1 1 calc R . . Co1 Co 0.57452(3) 0.20355(3) 0.43517(2) 0.04294(15) Uani 1 1 d . . . Cu1 Cu 0.41936(2) 0.22554(2) 0.352449(18) 0.04142(13) Uani 1 1 d . . . Fe1 Fe 0.22275(3) 0.07231(3) 0.33533(2) 0.04252(15) Uani 1 1 d . . . N1 N 0.34228(17) 0.16549(18) 0.34065(12) 0.0482(8) Uani 1 1 d . . . N2 N 0.36358(17) 0.30300(17) 0.33963(12) 0.0449(8) Uani 1 1 d . . . N3 N 0.22928(17) 0.08690(16) 0.22312(13) 0.0475(8) Uani 1 1 d . . . N4 N 0.14095(16) 0.01467(16) 0.32990(12) 0.0426(7) Uani 1 1 d . . . N5 N 0.13954(16) -0.04098(17) 0.35723(12) 0.0457(8) Uani 1 1 d . . . N6 N 0.28175(16) -0.00670(17) 0.33060(12) 0.0450(8) Uani 1 1 d . . . N7 N 0.26468(16) -0.06076(16) 0.35691(12) 0.0437(7) Uani 1 1 d . . . N8 N 0.21874(16) 0.06092(16) 0.40936(13) 0.0456(8) Uani 1 1 d . . . N9 N 0.20805(16) -0.00198(16) 0.42617(11) 0.0423(7) Uani 1 1 d . . . O1 O 0.41458(14) 0.22260(14) 0.43160(10) 0.0481(7) Uani 1 1 d . . . O2 O 0.46806(15) 0.22009(14) 0.51840(11) 0.0506(7) Uani 1 1 d . . . O3 O 0.46306(14) 0.10829(13) 0.46729(10) 0.0462(7) Uani 1 1 d . . . O4 O 0.48220(14) 0.15134(14) 0.34552(10) 0.0515(7) Uani 1 1 d . . . O5 O 0.56780(15) 0.07364(14) 0.37878(11) 0.0523(7) Uani 1 1 d . . . O6 O 0.61019(15) 0.16133(15) 0.32753(11) 0.0550(7) Uani 1 1 d . . . O7 O 0.49731(13) 0.28333(13) 0.35083(10) 0.0471(7) Uani 1 1 d . . . O8 O 0.61498(13) 0.32047(13) 0.37280(10) 0.0468(6) Uani 1 1 d . . . O9 O 0.52471(14) 0.34552(14) 0.43983(10) 0.0501(7) Uani 1 1 d . . . O1W O 0.2500 0.2500 0.1618(2) 0.0599(14) Uani 0.80 2 d SP . . H1X H 0.2516 0.2219 0.1384 0.072 Uiso 0.40 1 d PR . . H1Y H 0.2111 0.2676 0.1624 0.072 Uiso 0.40 1 d PR . . O2W O 0.0741(4) 0.2144(4) 0.7351(3) 0.046(2) Uani 0.30 1 d P . . H2X H 0.0836 0.2164 0.7041 0.055 Uiso 0.30 1 d PR . . H2Y H 0.0589 0.1765 0.7420 0.055 Uiso 0.30 1 d PR . . O3W O 0.7005(5) 0.9222(5) 0.8772(3) 0.053(2) Uani 0.30 1 d P . . H3X H 0.6731 0.8912 0.8710 0.064 Uiso 0.30 1 d PR . . H3Y H 0.7400 0.9110 0.8682 0.064 Uiso 0.30 1 d PR . . P1 P 0.47246(5) 0.18976(5) 0.46144(4) 0.0435(2) Uani 1 1 d . . . P2 P 0.55164(5) 0.14538(5) 0.36834(4) 0.0434(2) Uani 1 1 d . . . P3 P 0.55090(6) 0.28804(6) 0.39307(4) 0.0479(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.038(2) 0.037(2) 0.054(3) 0.0122(19) -0.0157(19) -0.0049(18) C1 0.0342(19) 0.045(2) 0.045(2) -0.0058(17) -0.0022(16) 0.0027(17) C2 0.048(2) 0.038(2) 0.037(2) -0.0031(15) 0.0045(16) -0.0083(18) C3 0.0352(19) 0.052(2) 0.045(2) 0.0068(18) -0.0052(17) -0.0015(17) C4 0.047(2) 0.038(2) 0.045(2) 0.0037(15) -0.0127(17) -0.0137(17) C5 0.043(2) 0.048(2) 0.047(2) -0.0014(17) -0.0155(17) -0.0111(17) C6 0.052(2) 0.044(2) 0.044(2) -0.0127(17) -0.0085(17) -0.0161(18) C7 0.049(2) 0.046(2) 0.051(2) 0.0139(18) -0.0067(19) -0.0198(18) C8 0.042(2) 0.049(2) 0.047(2) 0.0117(18) -0.0082(17) -0.0202(18) C9 0.053(2) 0.044(2) 0.048(2) -0.0130(17) 0.0114(19) -0.0064(19) C10 0.045(2) 0.048(2) 0.043(2) -0.0078(17) -0.0058(17) 0.0032(17) C11 0.045(2) 0.053(2) 0.049(2) -0.0143(18) -0.0046(18) 0.0116(19) C12 0.046(2) 0.037(2) 0.042(2) -0.0034(15) -0.0142(17) 0.0042(17) C13 0.063(3) 0.038(2) 0.049(2) 0.0038(17) -0.018(2) 0.0089(19) C14 0.051(2) 0.044(2) 0.045(2) -0.0147(17) -0.0083(17) -0.0020(18) C15 0.044(2) 0.039(2) 0.040(2) 0.0024(15) 0.0124(16) -0.0090(16) C16 0.0367(19) 0.053(2) 0.0388(19) 0.0135(17) -0.0024(16) 0.0099(17) C17 0.0371(18) 0.039(2) 0.0405(19) 0.0148(16) -0.0012(15) 0.0079(16) C18 0.049(2) 0.049(2) 0.042(2) 0.0185(17) 0.0008(17) 0.0170(18) C19 0.041(2) 0.050(2) 0.041(2) -0.0127(16) -0.0203(17) -0.0138(17) C20 0.062(3) 0.048(2) 0.052(2) -0.0190(19) -0.011(2) -0.026(2) C21 0.047(2) 0.044(2) 0.049(2) 0.0208(17) -0.0091(18) -0.0138(18) C22 0.056(2) 0.044(2) 0.049(2) 0.0139(17) -0.0132(19) -0.0130(19) C23 0.050(2) 0.048(2) 0.055(2) -0.0167(19) -0.0158(19) 0.0146(19) C24 0.046(2) 0.060(3) 0.047(2) 0.0026(19) -0.0170(18) 0.0106(19) C25 0.053(2) 0.041(2) 0.074(3) 0.016(2) 0.015(2) 0.0193(19) C26 0.054(2) 0.042(2) 0.057(2) -0.0081(18) 0.015(2) 0.0068(19) C27 0.047(2) 0.049(2) 0.049(2) 0.0201(18) -0.0140(18) -0.0144(18) C28 0.0375(19) 0.047(2) 0.043(2) 0.0159(16) 0.0037(15) 0.0073(17) C29 0.067(3) 0.038(2) 0.048(2) -0.0175(17) -0.0137(19) 0.010(2) C30 0.043(2) 0.056(2) 0.050(2) -0.0198(19) -0.0106(18) -0.0117(19) C31 0.048(2) 0.048(2) 0.059(3) 0.0081(19) -0.029(2) 0.0015(19) C32 0.050(2) 0.046(2) 0.053(2) -0.0126(18) -0.0136(19) 0.0074(18) C33 0.045(2) 0.038(2) 0.051(2) -0.0074(17) -0.0158(18) -0.0045(17) C34 0.041(2) 0.053(2) 0.046(2) 0.0066(17) -0.0198(18) 0.0027(18) C35 0.045(2) 0.048(2) 0.049(2) 0.0180(17) -0.0247(18) -0.0096(18) Co1 0.0389(3) 0.0430(3) 0.0469(3) 0.0059(2) -0.0182(2) -0.0074(2) Cu1 0.0386(3) 0.0420(3) 0.0436(3) -0.00043(19) -0.0017(2) -0.00513(19) Fe1 0.0356(3) 0.0470(3) 0.0450(3) -0.0024(2) -0.0046(2) -0.0055(2) N1 0.0456(19) 0.051(2) 0.0479(19) -0.0157(15) -0.0063(15) -0.0010(17) N2 0.0469(18) 0.047(2) 0.0404(17) -0.0125(14) 0.0020(14) -0.0016(16) N3 0.055(2) 0.0457(19) 0.0420(19) 0.0045(15) -0.0027(15) -0.0267(16) N4 0.0382(17) 0.0424(18) 0.0474(18) 0.0016(14) -0.0120(14) -0.0073(13) N5 0.0456(18) 0.0493(19) 0.0421(17) 0.0142(14) -0.0163(14) -0.0174(15) N6 0.0420(17) 0.050(2) 0.0428(17) -0.0018(14) -0.0067(14) -0.0056(15) N7 0.0471(18) 0.0388(17) 0.0454(18) 0.0033(13) -0.0112(14) 0.0016(14) N8 0.0403(17) 0.0433(19) 0.0533(19) 0.0016(15) -0.0111(15) -0.0061(14) N9 0.0411(17) 0.0465(19) 0.0392(17) 0.0102(14) -0.0026(13) 0.0053(15) O1 0.0460(15) 0.0543(17) 0.0440(15) -0.0009(12) -0.0125(12) 0.0075(13) O2 0.0506(17) 0.0452(16) 0.0561(17) -0.0121(13) -0.0138(14) 0.0037(13) O3 0.0505(16) 0.0482(15) 0.0398(14) 0.0125(11) -0.0194(12) -0.0173(13) O4 0.0518(16) 0.0541(17) 0.0485(15) -0.0117(12) -0.0206(13) 0.0100(13) O5 0.0506(16) 0.0453(16) 0.0610(18) -0.0158(13) -0.0098(13) 0.0135(13) O6 0.0523(17) 0.0541(18) 0.0586(18) -0.0117(13) 0.0109(14) 0.0189(14) O7 0.0422(14) 0.0465(16) 0.0526(16) 0.0190(12) -0.0151(12) -0.0121(12) O8 0.0485(15) 0.0417(15) 0.0502(15) 0.0148(12) -0.0151(12) -0.0192(12) O9 0.0487(16) 0.0468(16) 0.0548(17) 0.0099(12) -0.0173(13) -0.0085(13) O1W 0.044(3) 0.073(4) 0.062(3) 0.000 0.000 0.009(3) O2W 0.040(5) 0.046(5) 0.051(5) 0.024(4) -0.014(4) -0.018(4) O3W 0.058(6) 0.051(6) 0.051(6) -0.019(4) 0.006(4) -0.002(5) P1 0.0425(5) 0.0451(6) 0.0429(5) 0.0078(4) -0.0089(4) -0.0002(4) P2 0.0401(5) 0.0437(5) 0.0463(6) 0.0021(4) -0.0169(4) -0.0036(4) P3 0.0471(6) 0.0486(6) 0.0481(6) 0.0150(4) -0.0168(5) -0.0150(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 N5 1.495(5) . ? B1 N9 1.499(6) . ? B1 N7 1.565(6) . ? B1 H11A 0.9800 . ? C1 N1 1.133(5) . ? C1 Fe1 1.908(4) . ? C2 N2 1.165(5) . ? C2 Fe1 1.906(4) 2 ? C3 N3 1.072(5) . ? C3 Fe1 1.942(4) . ? C4 C5 1.517(5) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 N4 1.361(5) . ? C5 C6 1.416(5) . ? C6 C7 1.377(6) . ? C6 H6 0.9300 . ? C7 N5 1.328(5) . ? C7 C8 1.548(5) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.535(6) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 N6 1.358(5) . ? C10 C11 1.382(6) . ? C11 C12 1.300(6) . ? C11 H11 0.9300 . ? C12 N7 1.338(5) . ? C12 C13 1.538(5) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.550(5) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 N8 1.322(5) . ? C15 C16 1.436(5) . ? C16 C17 1.378(6) . ? C16 H16 0.9300 . ? C17 N9 1.390(5) . ? C17 C18 1.536(5) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 O2 1.344(5) . ? C19 C20 1.483(6) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 O3 1.287(4) . ? C21 C22 1.474(5) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 O5 1.288(5) . ? C23 C24 1.452(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O6 1.323(5) . ? C25 C26 1.447(6) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 O8 1.383(4) . ? C27 C28 1.470(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 O9 1.300(5) . ? C29 C30 1.466(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C35 1.365(6) . ? C31 C32 1.441(6) . ? C31 Co1 2.075(4) . ? C31 H31 0.9800 . ? C32 C33 1.398(6) . ? C32 Co1 2.090(4) . ? C32 H32 0.9800 . ? C33 C34 1.369(6) . ? C33 Co1 2.050(4) . ? C33 H33 0.9800 . ? C34 C35 1.363(6) . ? C34 Co1 2.074(4) . ? C34 H34 0.9800 . ? C35 Co1 2.111(3) . ? C35 H35 0.9800 . ? Co1 P3 2.1125(12) . ? Co1 P1 2.1572(12) . ? Co1 P2 2.1914(12) . ? Cu1 O7 1.944(3) . ? Cu1 N2 1.960(4) . ? Cu1 O4 1.970(3) . ? Cu1 N1 1.983(3) . ? Cu1 O1 2.116(3) . ? Fe1 C2 1.906(4) 2 ? Fe1 N8 1.992(3) . ? Fe1 N6 1.997(4) . ? Fe1 N4 2.008(3) . ? N4 N5 1.351(4) . ? N6 N7 1.352(4) . ? N8 N9 1.378(5) . ? O1 P1 1.549(3) . ? O2 P1 1.645(3) . ? O3 P1 1.682(3) . ? O4 P2 1.508(3) . ? O5 P2 1.526(3) . ? O6 P2 1.624(3) . ? O7 P3 1.551(3) . ? O8 P3 1.530(3) . ? O9 P3 1.791(3) . ? O1W H1X 0.8501 . ? O1W H1Y 0.8499 . ? O2W H2X 0.8501 . ? O2W H2Y 0.8500 . ? O3W H3X 0.8500 . ? O3W H3Y 0.8500 . ? 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 N5 B1 N9 108.0(3) . . ? N5 B1 N7 110.2(3) . . ? N9 B1 N7 107.7(3) . . ? N5 B1 H11A 110.3 . . ? N9 B1 H11A 110.3 . . ? N7 B1 H11A 110.3 . . ? N1 C1 Fe1 177.9(4) . . ? N2 C2 Fe1 178.8(3) . 2 ? N3 C3 Fe1 177.3(4) . . ? C5 C4 H4A 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C5 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N4 C5 C6 107.9(4) . . ? N4 C5 C4 123.8(3) . . ? C6 C5 C4 128.3(3) . . ? C7 C6 C5 105.1(3) . . ? C7 C6 H6 127.4 . . ? C5 C6 H6 127.4 . . ? N5 C7 C6 109.3(3) . . ? N5 C7 C8 123.3(3) . . ? C6 C7 C8 127.3(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N6 C10 C11 107.3(4) . . ? N6 C10 C9 123.7(4) . . ? C11 C10 C9 129.0(4) . . ? C12 C11 C10 107.9(4) . . ? C12 C11 H11 126.0 . . ? C10 C11 H11 126.0 . . ? C11 C12 N7 109.3(4) . . ? C11 C12 C13 130.1(4) . . ? N7 C12 C13 120.3(4) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C15 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N8 C15 C16 108.7(4) . . ? N8 C15 C14 125.7(3) . . ? C16 C15 C14 125.6(4) . . ? C17 C16 C15 106.4(3) . . ? C17 C16 H16 126.8 . . ? C15 C16 H16 126.8 . . ? C16 C17 N9 107.2(3) . . ? C16 C17 C18 129.4(3) . . ? N9 C17 C18 123.3(3) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O2 C19 C20 114.7(4) . . ? O2 C19 H19A 108.6 . . ? C20 C19 H19A 108.6 . . ? O2 C19 H19B 108.6 . . ? C20 C19 H19B 108.6 . . ? H19A C19 H19B 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O3 C21 C22 115.7(4) . . ? O3 C21 H21A 108.3 . . ? C22 C21 H21A 108.3 . . ? O3 C21 H21B 108.3 . . ? C22 C21 H21B 108.3 . . ? H21A C21 H21B 107.4 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O5 C23 C24 121.0(4) . . ? O5 C23 H23A 107.1 . . ? C24 C23 H23A 107.1 . . ? O5 C23 H23B 107.1 . . ? C24 C23 H23B 107.1 . . ? H23A C23 H23B 106.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O6 C25 C26 122.0(4) . . ? O6 C25 H25A 106.8 . . ? C26 C25 H25A 106.8 . . ? O6 C25 H25B 106.8 . . ? C26 C25 H25B 106.8 . . ? H25A C25 H25B 106.7 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O8 C27 C28 112.6(3) . . ? O8 C27 H27A 109.1 . . ? C28 C27 H27A 109.1 . . ? O8 C27 H27B 109.1 . . ? C28 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O9 C29 C30 113.8(4) . . ? O9 C29 H29A 108.8 . . ? C30 C29 H29A 108.8 . . ? O9 C29 H29B 108.8 . . ? C30 C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C35 C31 C32 107.2(4) . . ? C35 C31 Co1 72.4(2) . . ? C32 C31 Co1 70.3(2) . . ? C35 C31 H31 126.3 . . ? C32 C31 H31 126.3 . . ? Co1 C31 H31 126.3 . . ? C33 C32 C31 105.2(4) . . ? C33 C32 Co1 68.7(2) . . ? C31 C32 Co1 69.2(2) . . ? C33 C32 H32 127.4 . . ? C31 C32 H32 127.4 . . ? Co1 C32 H32 127.4 . . ? C34 C33 C32 109.4(4) . . ? C34 C33 Co1 71.6(2) . . ? C32 C33 Co1 71.8(2) . . ? C34 C33 H33 125.3 . . ? C32 C33 H33 125.3 . . ? Co1 C33 H33 125.3 . . ? C35 C34 C33 108.2(4) . . ? C35 C34 Co1 72.5(2) . . ? C33 C34 Co1 69.7(2) . . ? C35 C34 H34 125.9 . . ? C33 C34 H34 125.9 . . ? Co1 C34 H34 125.9 . . ? C34 C35 C31 109.9(4) . . ? C34 C35 Co1 69.5(2) . . ? C31 C35 Co1 69.6(2) . . ? C34 C35 H35 125.0 . . ? C31 C35 H35 125.0 . . ? Co1 C35 H35 125.0 . . ? C33 Co1 C34 38.77(16) . . ? C33 Co1 C31 66.29(16) . . ? C34 Co1 C31 65.13(17) . . ? C33 Co1 C32 39.46(15) . . ? C34 Co1 C32 65.69(16) . . ? C31 Co1 C32 40.49(17) . . ? C33 Co1 C35 64.24(16) . . ? C34 Co1 C35 38.01(15) . . ? C31 Co1 C35 38.05(17) . . ? C32 Co1 C35 65.05(17) . . ? C33 Co1 P3 91.82(12) . . ? C34 Co1 P3 111.37(12) . . ? C31 Co1 P3 149.40(13) . . ? C32 Co1 P3 109.17(13) . . ? C35 Co1 P3 149.33(12) . . ? C33 Co1 P1 135.21(12) . . ? C34 Co1 P1 98.84(12) . . ? C31 Co1 P1 116.44(13) . . ? C32 Co1 P1 155.32(13) . . ? C35 Co1 P1 90.80(12) . . ? P3 Co1 P1 94.15(5) . . ? C33 Co1 P2 134.59(12) . . ? C34 Co1 P2 157.89(12) . . ? C31 Co1 P2 92.78(13) . . ? C32 Co1 P2 98.56(11) . . ? C35 Co1 P2 122.34(12) . . ? P3 Co1 P2 87.95(5) . . ? P1 Co1 P2 90.01(4) . . ? O7 Cu1 N2 87.30(13) . . ? O7 Cu1 O4 87.94(12) . . ? N2 Cu1 O4 163.93(13) . . ? O7 Cu1 N1 169.50(13) . . ? N2 Cu1 N1 92.20(14) . . ? O4 Cu1 N1 89.71(13) . . ? O7 Cu1 O1 94.29(11) . . ? N2 Cu1 O1 99.91(12) . . ? O4 Cu1 O1 95.75(11) . . ? N1 Cu1 O1 96.12(13) . . ? C2 Fe1 C1 85.12(16) 2 . ? C2 Fe1 C3 87.60(16) 2 . ? C1 Fe1 C3 88.51(16) . . ? C2 Fe1 N8 92.62(15) 2 . ? C1 Fe1 N8 92.57(15) . . ? C3 Fe1 N8 178.91(16) . . ? C2 Fe1 N6 177.13(15) 2 . ? C1 Fe1 N6 92.87(15) . . ? C3 Fe1 N6 90.30(15) . . ? N8 Fe1 N6 89.51(14) . . ? C2 Fe1 N4 92.39(15) 2 . ? C1 Fe1 N4 177.38(15) . . ? C3 Fe1 N4 90.59(15) . . ? N8 Fe1 N4 88.34(13) . . ? N6 Fe1 N4 89.60(13) . . ? C1 N1 Cu1 172.3(3) . . ? C2 N2 Cu1 172.8(3) . . ? N5 N4 C5 107.6(3) . . ? N5 N4 Fe1 118.1(2) . . ? C5 N4 Fe1 134.2(3) . . ? C7 N5 N4 110.0(3) . . ? C7 N5 B1 131.5(3) . . ? N4 N5 B1 118.4(3) . . ? N7 N6 C10 106.5(3) . . ? N7 N6 Fe1 118.8(3) . . ? C10 N6 Fe1 134.7(3) . . ? C12 N7 N6 108.8(3) . . ? C12 N7 B1 134.2(3) . . ? N6 N7 B1 117.0(3) . . ? C15 N8 N9 108.9(3) . . ? C15 N8 Fe1 135.1(3) . . ? N9 N8 Fe1 116.0(2) . . ? N8 N9 C17 108.7(3) . . ? N8 N9 B1 120.1(3) . . ? C17 N9 B1 131.1(3) . . ? P1 O1 Cu1 119.53(16) . . ? C19 O2 P1 125.4(2) . . ? C21 O3 P1 120.3(3) . . ? P2 O4 Cu1 126.85(17) . . ? C23 O5 P2 131.0(3) . . ? C25 O6 P2 131.7(3) . . ? P3 O7 Cu1 124.37(15) . . ? C27 O8 P3 127.2(3) . . ? C29 O9 P3 126.6(2) . . ? H1X O1W H1Y 109.5 . . ? H2X O2W H2Y 109.5 . . ? H3X O3W H3Y 109.5 . . ? O1 P1 O2 105.85(16) . . ? O1 P1 O3 113.25(15) . . ? O2 P1 O3 106.33(15) . . ? O1 P1 Co1 117.99(12) . . ? O2 P1 Co1 107.51(11) . . ? O3 P1 Co1 105.26(11) . . ? O4 P2 O5 110.02(17) . . ? O4 P2 O6 111.31(17) . . ? O5 P2 O6 99.54(17) . . ? O4 P2 Co1 118.26(12) . . ? O5 P2 Co1 109.20(12) . . ? O6 P2 Co1 106.85(12) . . ? O8 P3 O7 109.69(15) . . ? O8 P3 O9 101.68(15) . . ? O7 P3 O9 110.46(16) . . ? O8 P3 Co1 111.01(12) . . ? O7 P3 Co1 119.18(11) . . ? O9 P3 Co1 103.24(10) . . ? 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 N4 C5 C6 C7 2.6(5) . . . . ? C4 C5 C6 C7 -177.6(4) . . . . ? C5 C6 C7 N5 -1.8(5) . . . . ? C5 C6 C7 C8 175.3(4) . . . . ? N6 C10 C11 C12 3.0(5) . . . . ? C9 C10 C11 C12 -178.9(4) . . . . ? C10 C11 C12 N7 -4.6(5) . . . . ? C10 C11 C12 C13 -178.6(4) . . . . ? N8 C15 C16 C17 -2.0(4) . . . . ? C14 C15 C16 C17 177.3(4) . . . . ? C15 C16 C17 N9 2.8(4) . . . . ? C15 C16 C17 C18 -179.8(4) . . . . ? C35 C31 C32 C33 -3.8(4) . . . . ? Co1 C31 C32 C33 59.6(3) . . . . ? C35 C31 C32 Co1 -63.5(3) . . . . ? C31 C32 C33 C34 2.1(4) . . . . ? Co1 C32 C33 C34 62.1(3) . . . . ? C31 C32 C33 Co1 -59.9(3) . . . . ? C32 C33 C34 C35 0.4(4) . . . . ? Co1 C33 C34 C35 62.6(3) . . . . ? C32 C33 C34 Co1 -62.2(3) . . . . ? C33 C34 C35 C31 -3.0(4) . . . . ? Co1 C34 C35 C31 57.9(3) . . . . ? C33 C34 C35 Co1 -60.8(3) . . . . ? C32 C31 C35 C34 4.2(4) . . . . ? Co1 C31 C35 C34 -57.9(3) . . . . ? C32 C31 C35 Co1 62.1(3) . . . . ? C32 C33 Co1 C34 118.6(4) . . . . ? C34 C33 Co1 C31 -79.2(3) . . . . ? C32 C33 Co1 C31 39.3(3) . . . . ? C34 C33 Co1 C32 -118.6(4) . . . . ? C34 C33 Co1 C35 -37.2(3) . . . . ? C32 C33 Co1 C35 81.3(3) . . . . ? C34 C33 Co1 P3 122.9(2) . . . . ? C32 C33 Co1 P3 -118.6(2) . . . . ? C34 C33 Co1 P1 25.1(3) . . . . ? C32 C33 Co1 P1 143.7(2) . . . . ? C34 C33 Co1 P2 -148.2(2) . . . . ? C32 C33 Co1 P2 -29.7(3) . . . . ? C35 C34 Co1 C33 -117.8(4) . . . . ? C35 C34 Co1 C31 -35.3(3) . . . . ? C33 C34 Co1 C31 82.5(3) . . . . ? C35 C34 Co1 C32 -80.0(3) . . . . ? C33 C34 Co1 C32 37.8(3) . . . . ? C33 C34 Co1 C35 117.8(4) . . . . ? C35 C34 Co1 P3 177.9(2) . . . . ? C33 C34 Co1 P3 -64.4(3) . . . . ? C35 C34 Co1 P1 79.8(3) . . . . ? C33 C34 Co1 P1 -162.4(2) . . . . ? C35 C34 Co1 P2 -32.7(5) . . . . ? C33 C34 Co1 P2 85.1(4) . . . . ? C35 C31 Co1 C33 77.9(3) . . . . ? C32 C31 Co1 C33 -38.3(2) . . . . ? C35 C31 Co1 C34 35.2(2) . . . . ? C32 C31 Co1 C34 -81.0(3) . . . . ? C35 C31 Co1 C32 116.3(3) . . . . ? C32 C31 Co1 C35 -116.3(3) . . . . ? C35 C31 Co1 P3 125.5(3) . . . . ? C32 C31 Co1 P3 9.3(4) . . . . ? C35 C31 Co1 P1 -52.4(3) . . . . ? C32 C31 Co1 P1 -168.68(19) . . . . ? C35 C31 Co1 P2 -143.8(2) . . . . ? C32 C31 Co1 P2 99.9(2) . . . . ? C31 C32 Co1 C33 116.6(4) . . . . ? C33 C32 Co1 C34 -37.1(2) . . . . ? C31 C32 Co1 C34 79.5(3) . . . . ? C33 C32 Co1 C31 -116.6(4) . . . . ? C33 C32 Co1 C35 -79.1(3) . . . . ? C31 C32 Co1 C35 37.6(2) . . . . ? C33 C32 Co1 P3 68.3(3) . . . . ? C31 C32 Co1 P3 -175.0(2) . . . . ? C33 C32 Co1 P1 -91.7(4) . . . . ? C31 C32 Co1 P1 24.9(4) . . . . ? C33 C32 Co1 P2 159.1(2) . . . . ? C31 C32 Co1 P2 -84.2(2) . . . . ? C34 C35 Co1 C33 38.0(3) . . . . ? C31 C35 Co1 C33 -83.8(3) . . . . ? C31 C35 Co1 C34 -121.8(4) . . . . ? C34 C35 Co1 C31 121.8(4) . . . . ? C34 C35 Co1 C32 81.8(3) . . . . ? C31 C35 Co1 C32 -40.0(2) . . . . ? C34 C35 Co1 P3 -3.9(4) . . . . ? C31 C35 Co1 P3 -125.7(3) . . . . ? C34 C35 Co1 P1 -103.4(3) . . . . ? C31 C35 Co1 P1 134.8(2) . . . . ? C34 C35 Co1 P2 166.1(2) . . . . ? C31 C35 Co1 P2 44.3(3) . . . . ? N1 C1 Fe1 C2 -71(10) . . . 2 ? N1 C1 Fe1 C3 17(10) . . . . ? N1 C1 Fe1 N8 -163(10) . . . . ? N1 C1 Fe1 N6 107(10) . . . . ? N1 C1 Fe1 N4 -53(12) . . . . ? N3 C3 Fe1 C2 139(8) . . . 2 ? N3 C3 Fe1 C1 54(8) . . . . ? N3 C3 Fe1 N8 -119(10) . . . . ? N3 C3 Fe1 N6 -39(8) . . . . ? N3 C3 Fe1 N4 -128(8) . . . . ? Fe1 C1 N1 Cu1 163(8) . . . . ? O7 Cu1 N1 C1 169(2) . . . . ? N2 Cu1 N1 C1 -104(3) . . . . ? O4 Cu1 N1 C1 92(3) . . . . ? O1 Cu1 N1 C1 -4(3) . . . . ? Fe1 C2 N2 Cu1 5(19) 2 . . . ? O7 Cu1 N2 C2 -84(3) . . . . ? O4 Cu1 N2 C2 -157(2) . . . . ? N1 Cu1 N2 C2 107(3) . . . . ? O1 Cu1 N2 C2 10(3) . . . . ? C6 C5 N4 N5 -2.4(5) . . . . ? C4 C5 N4 N5 177.7(4) . . . . ? C6 C5 N4 Fe1 -178.4(3) . . . . ? C4 C5 N4 Fe1 1.8(7) . . . . ? C2 Fe1 N4 N5 -137.7(3) 2 . . . ? C1 Fe1 N4 N5 -155(3) . . . . ? C3 Fe1 N4 N5 134.6(3) . . . . ? N8 Fe1 N4 N5 -45.2(3) . . . . ? N6 Fe1 N4 N5 44.3(3) . . . . ? C2 Fe1 N4 C5 37.8(4) 2 . . . ? C1 Fe1 N4 C5 20(4) . . . . ? C3 Fe1 N4 C5 -49.8(4) . . . . ? N8 Fe1 N4 C5 130.4(4) . . . . ? N6 Fe1 N4 C5 -140.1(4) . . . . ? C6 C7 N5 N4 0.3(5) . . . . ? C8 C7 N5 N4 -176.8(4) . . . . ? C6 C7 N5 B1 178.7(4) . . . . ? C8 C7 N5 B1 1.6(8) . . . . ? C5 N4 N5 C7 1.3(5) . . . . ? Fe1 N4 N5 C7 178.0(3) . . . . ? C5 N4 N5 B1 -177.3(4) . . . . ? Fe1 N4 N5 B1 -0.6(5) . . . . ? N9 B1 N5 C7 -118.8(5) . . . . ? N7 B1 N5 C7 123.8(5) . . . . ? N9 B1 N5 N4 59.5(5) . . . . ? N7 B1 N5 N4 -57.9(5) . . . . ? C11 C10 N6 N7 -0.3(4) . . . . ? C9 C10 N6 N7 -178.5(3) . . . . ? C11 C10 N6 Fe1 177.4(3) . . . . ? C9 C10 N6 Fe1 -0.8(6) . . . . ? C2 Fe1 N6 N7 -177(30) 2 . . . ? C1 Fe1 N6 N7 137.8(3) . . . . ? C3 Fe1 N6 N7 -133.7(3) . . . . ? N8 Fe1 N6 N7 45.3(3) . . . . ? N4 Fe1 N6 N7 -43.1(3) . . . . ? C2 Fe1 N6 C10 6(3) 2 . . . ? C1 Fe1 N6 C10 -39.7(4) . . . . ? C3 Fe1 N6 C10 48.8(4) . . . . ? N8 Fe1 N6 C10 -132.3(4) . . . . ? N4 Fe1 N6 C10 139.4(4) . . . . ? C11 C12 N7 N6 4.5(4) . . . . ? C13 C12 N7 N6 179.2(3) . . . . ? C11 C12 N7 B1 -176.2(4) . . . . ? C13 C12 N7 B1 -1.5(6) . . . . ? C10 N6 N7 C12 -2.5(4) . . . . ? Fe1 N6 N7 C12 179.4(2) . . . . ? C10 N6 N7 B1 178.1(3) . . . . ? Fe1 N6 N7 B1 -0.1(4) . . . . ? N5 B1 N7 C12 -120.7(4) . . . . ? N9 B1 N7 C12 121.8(4) . . . . ? N5 B1 N7 N6 58.6(4) . . . . ? N9 B1 N7 N6 -58.9(4) . . . . ? C16 C15 N8 N9 0.3(4) . . . . ? C14 C15 N8 N9 -179.0(3) . . . . ? C16 C15 N8 Fe1 -179.4(3) . . . . ? C14 C15 N8 Fe1 1.3(6) . . . . ? C2 Fe1 N8 C15 -43.0(4) 2 . . . ? C1 Fe1 N8 C15 42.2(4) . . . . ? C3 Fe1 N8 C15 -145(9) . . . . ? N6 Fe1 N8 C15 135.1(4) . . . . ? N4 Fe1 N8 C15 -135.3(4) . . . . ? C2 Fe1 N8 N9 137.3(3) 2 . . . ? C1 Fe1 N8 N9 -137.4(3) . . . . ? C3 Fe1 N8 N9 36(9) . . . . ? N6 Fe1 N8 N9 -44.6(3) . . . . ? N4 Fe1 N8 N9 45.0(3) . . . . ? C15 N8 N9 C17 1.5(4) . . . . ? Fe1 N8 N9 C17 -178.7(2) . . . . ? C15 N8 N9 B1 179.3(3) . . . . ? Fe1 N8 N9 B1 -1.0(4) . . . . ? C16 C17 N9 N8 -2.7(4) . . . . ? C18 C17 N9 N8 179.7(3) . . . . ? C16 C17 N9 B1 179.8(4) . . . . ? C18 C17 N9 B1 2.3(6) . . . . ? N5 B1 N9 N8 -59.1(4) . . . . ? N7 B1 N9 N8 59.9(4) . . . . ? N5 B1 N9 C17 118.1(4) . . . . ? N7 B1 N9 C17 -122.9(4) . . . . ? O7 Cu1 O1 P1 -66.2(2) . . . . ? N2 Cu1 O1 P1 -154.23(19) . . . . ? O4 Cu1 O1 P1 22.1(2) . . . . ? N1 Cu1 O1 P1 112.4(2) . . . . ? C20 C19 O2 P1 128.8(3) . . . . ? C22 C21 O3 P1 -176.1(3) . . . . ? O7 Cu1 O4 P2 36.4(2) . . . . ? N2 Cu1 O4 P2 109.2(4) . . . . ? N1 Cu1 O4 P2 -153.9(2) . . . . ? O1 Cu1 O4 P2 -57.7(2) . . . . ? C24 C23 O5 P2 -170.8(3) . . . . ? C26 C25 O6 P2 -166.9(3) . . . . ? N2 Cu1 O7 P3 126.4(2) . . . . ? O4 Cu1 O7 P3 -69.0(2) . . . . ? N1 Cu1 O7 P3 -146.2(6) . . . . ? O1 Cu1 O7 P3 26.6(2) . . . . ? C28 C27 O8 P3 168.5(3) . . . . ? C30 C29 O9 P3 -146.7(3) . . . . ? Cu1 O1 P1 O2 158.83(17) . . . . ? Cu1 O1 P1 O3 -85.1(2) . . . . ? Cu1 O1 P1 Co1 38.5(2) . . . . ? C19 O2 P1 O1 38.5(4) . . . . ? C19 O2 P1 O3 -82.3(3) . . . . ? C19 O2 P1 Co1 165.4(3) . . . . ? C21 O3 P1 O1 -14.6(4) . . . . ? C21 O3 P1 O2 101.2(3) . . . . ? C21 O3 P1 Co1 -144.9(3) . . . . ? C33 Co1 P1 O1 117.2(2) . . . . ? C34 Co1 P1 O1 132.76(17) . . . . ? C31 Co1 P1 O1 -160.69(19) . . . . ? C32 Co1 P1 O1 -178.5(3) . . . . ? C35 Co1 P1 O1 170.07(18) . . . . ? P3 Co1 P1 O1 20.36(14) . . . . ? P2 Co1 P1 O1 -67.58(14) . . . . ? C33 Co1 P1 O2 -2.3(2) . . . . ? C34 Co1 P1 O2 13.29(16) . . . . ? C31 Co1 P1 O2 79.83(18) . . . . ? C32 Co1 P1 O2 62.1(3) . . . . ? C35 Co1 P1 O2 50.60(16) . . . . ? P3 Co1 P1 O2 -99.11(12) . . . . ? P2 Co1 P1 O2 172.95(12) . . . . ? C33 Co1 P1 O3 -115.37(19) . . . . ? C34 Co1 P1 O3 -99.77(15) . . . . ? C31 Co1 P1 O3 -33.22(18) . . . . ? C32 Co1 P1 O3 -51.0(3) . . . . ? C35 Co1 P1 O3 -62.46(15) . . . . ? P3 Co1 P1 O3 147.83(10) . . . . ? P2 Co1 P1 O3 59.89(10) . . . . ? Cu1 O4 P2 O5 149.7(2) . . . . ? Cu1 O4 P2 O6 -100.9(2) . . . . ? Cu1 O4 P2 Co1 23.3(3) . . . . ? C23 O5 P2 O4 37.6(5) . . . . ? C23 O5 P2 O6 -79.4(4) . . . . ? C23 O5 P2 Co1 168.9(4) . . . . ? C25 O6 P2 O4 -15.4(4) . . . . ? C25 O6 P2 O5 100.6(4) . . . . ? C25 O6 P2 Co1 -145.9(3) . . . . ? C33 Co1 P2 O4 -148.6(2) . . . . ? C34 Co1 P2 O4 150.2(3) . . . . ? C31 Co1 P2 O4 152.6(2) . . . . ? C32 Co1 P2 O4 -167.14(19) . . . . ? C35 Co1 P2 O4 127.0(2) . . . . ? P3 Co1 P2 O4 -58.06(15) . . . . ? P1 Co1 P2 O4 36.09(15) . . . . ? C33 Co1 P2 O5 84.6(2) . . . . ? C34 Co1 P2 O5 23.4(4) . . . . ? C31 Co1 P2 O5 25.78(18) . . . . ? C32 Co1 P2 O5 66.08(19) . . . . ? C35 Co1 P2 O5 0.3(2) . . . . ? P3 Co1 P2 O5 175.16(14) . . . . ? P1 Co1 P2 O5 -90.69(14) . . . . ? C33 Co1 P2 O6 -22.2(2) . . . . ? C34 Co1 P2 O6 -83.3(3) . . . . ? C31 Co1 P2 O6 -81.00(17) . . . . ? C32 Co1 P2 O6 -40.70(17) . . . . ? C35 Co1 P2 O6 -106.53(18) . . . . ? P3 Co1 P2 O6 68.37(12) . . . . ? P1 Co1 P2 O6 162.53(12) . . . . ? C27 O8 P3 O7 33.8(4) . . . . ? C27 O8 P3 O9 -83.1(4) . . . . ? C27 O8 P3 Co1 167.6(3) . . . . ? Cu1 O7 P3 O8 161.99(19) . . . . ? Cu1 O7 P3 O9 -86.7(2) . . . . ? Cu1 O7 P3 Co1 32.5(3) . . . . ? C29 O9 P3 O8 117.8(4) . . . . ? C29 O9 P3 O7 1.4(4) . . . . ? C29 O9 P3 Co1 -127.1(3) . . . . ? C33 Co1 P3 O8 36.47(17) . . . . ? C34 Co1 P3 O8 70.87(18) . . . . ? C31 Co1 P3 O8 -6.1(3) . . . . ? C32 Co1 P3 O8 0.26(18) . . . . ? C35 Co1 P3 O8 73.4(3) . . . . ? P1 Co1 P3 O8 172.05(13) . . . . ? P2 Co1 P3 O8 -98.09(13) . . . . ? C33 Co1 P3 O7 165.37(19) . . . . ? C34 Co1 P3 O7 -160.24(19) . . . . ? C31 Co1 P3 O7 122.8(3) . . . . ? C32 Co1 P3 O7 129.15(19) . . . . ? C35 Co1 P3 O7 -157.7(3) . . . . ? P1 Co1 P3 O7 -59.06(15) . . . . ? P2 Co1 P3 O7 30.80(15) . . . . ? C33 Co1 P3 O9 -71.77(15) . . . . ? C34 Co1 P3 O9 -37.38(16) . . . . ? C31 Co1 P3 O9 -114.3(3) . . . . ? C32 Co1 P3 O9 -107.99(15) . . . . ? C35 Co1 P3 O9 -34.8(3) . . . . ? P1 Co1 P3 O9 63.80(10) . . . . ? P2 Co1 P3 O9 153.66(10) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.289 _refine_diff_density_min -0.691 _refine_diff_density_rms 0.069 #===END