#------------------------------------------------------------------------------ #$Date: 2024-12-07 01:28:20 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296727 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249670.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249670 loop_ _publ_author_name 'Li, Qiuyu' 'Cao, Qiuyue' 'Xi, Jing' 'Zhang, Ziyi' 'Binling, Yao' 'Shao, Dong' 'Deng, Yi-Fei' 'Zhang, Yuan-Zhu' _publ_section_title ; Structural regulation of three Fe-Co cyanometallate complexes: reactant ratio issue ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01049C _journal_year 2025 _chemical_formula_moiety 'C39 H33 B2 Co Fe2 N25, 4(C H4 O), 5(H2 O)' _chemical_formula_sum 'C43 H59 B2 Co Fe2 N25 O9' _chemical_formula_weight 1262.40 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-07-24 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-10-12 deposited with the CCDC. 2024-12-03 downloaded from the CCDC. ; _cell_angle_alpha 75.334(2) _cell_angle_beta 83.4110(10) _cell_angle_gamma 74.951(2) _cell_formula_units_Z 2 _cell_length_a 11.5164(4) _cell_length_b 16.3636(6) _cell_length_c 16.3579(6) _cell_measurement_reflns_used 9221 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 26.26 _cell_measurement_theta_min 2.30 _cell_volume 2875.96(18) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0678 _diffrn_reflns_av_unetI/netI 0.0493 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 58468 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.480 _diffrn_reflns_theta_min 2.296 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.857 _exptl_absorpt_correction_T_max 0.835 _exptl_absorpt_correction_T_min 0.820 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.458 _exptl_crystal_description block _exptl_crystal_F_000 1306 _exptl_crystal_size_max 0.231 _exptl_crystal_size_mid 0.223 _exptl_crystal_size_min 0.211 _refine_diff_density_max 1.464 _refine_diff_density_min -1.129 _refine_diff_density_rms 0.121 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 740 _refine_ls_number_reflns 11845 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0828 _refine_ls_R_factor_gt 0.0629 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+9.9408P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1696 _refine_ls_wR_factor_ref 0.1872 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9389 _reflns_number_total 11845 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01049c2.cif _cod_data_source_block lqy3282_0m _cod_database_code 7249670 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.840 _shelx_estimated_absorpt_t_min 0.827 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Riding coordinates: O1(H1B), O4(H4), C39(H39A,H39B,H39C), O6(H6), C41(H41A,H41B,H41C), O8(H8A, H8B), O9(H9A,H9B), O5(H5D,H5E), O3(H3A,H3B), O7(H7A), O2(H2B,H2C), C21(H21A, H21B,H21C) 3.b Ternary CH refined with riding coordinates: C12(H12), B2(H2A), B1(H1A) 3.c Aromatic/amide H refined with riding coordinates: C1(H1), C8(H8), C10(H10), C14(H14), C20(H20), C24(H24), C26(H26), C28(H28), C30(H30), C34(H34), C38(H38), C40(H40), C42(H42), C43(H43), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35), C9(H9), C37(H37), C19(H19) 3.d Idealised Me refined as rotating group: C5(H5A,H5B,H5C) ; _shelx_res_file ; lqy3282_0m.res created by SHELXL-2014/7 TITL lqy3282_0m_a.res in P-1 REM Old TITL REM SHELXT solution in P-1 REM R1 0.160, Rweak 0.010, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C54 O8 N21 Co Fe2 CELL 0.71073 11.5164 16.3636 16.3579 75.334 83.411 74.951 ZERR 2 0.0004 0.0006 0.0006 0.002 0.001 0.002 LATT 1 SFAC C H B Co Fe N O UNIT 86 118 4 2 4 50 18 ISOR 0.01 0.02 C41 L.S. 10 PLAN 4 SIZE 0.231 0.223 0.211 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.089000 9.940800 FVAR 0.45700 CO1 4 0.523008 0.339429 0.405354 11.00000 0.01012 0.01488 = 0.01847 -0.00288 0.00255 -0.00512 FE2 5 0.246492 0.163908 0.592327 11.00000 0.01443 0.01222 = 0.03130 -0.00159 0.00615 -0.00460 FE1 5 0.252268 0.435396 0.155076 11.00000 0.01769 0.05118 = 0.01331 -0.00897 0.00349 -0.02100 N10 6 0.407980 0.453222 0.445216 11.00000 0.01387 0.01660 = 0.01853 -0.00317 0.00146 -0.00599 N11 6 0.619313 0.438303 0.370436 11.00000 0.01441 0.01832 = 0.01614 -0.00371 0.00079 -0.00601 N12 6 0.437046 0.526948 0.395414 11.00000 0.01752 0.01514 = 0.01824 -0.00378 -0.00051 -0.00435 N15 6 0.675110 0.273363 0.480654 11.00000 0.01083 0.02011 = 0.02470 -0.00221 0.00402 -0.00487 N13 6 0.641803 0.286503 0.309218 11.00000 0.01328 0.02253 = 0.02858 -0.00828 0.00512 -0.00752 N14 6 0.760982 0.286104 0.305247 11.00000 0.01406 0.02202 = 0.02718 -0.00828 0.00692 -0.00842 N16 6 0.786937 0.280635 0.448428 11.00000 0.01006 0.02385 = 0.02511 -0.00395 0.00172 -0.00439 N9 6 0.393408 0.376905 0.315345 11.00000 0.01679 0.03495 = 0.02189 -0.01300 0.00360 -0.00914 N17 6 0.426708 0.259592 0.484640 11.00000 0.01320 0.01526 = 0.03256 -0.00287 0.00353 -0.00269 N20 6 0.364409 0.051676 0.604688 11.00000 0.01988 0.01362 = 0.03288 0.00094 0.00425 -0.00617 N3 6 0.144997 0.544891 0.177162 11.00000 0.01906 0.05070 = 0.01560 -0.00466 0.00031 -0.01953 N25 6 0.168651 0.062512 0.496607 11.00000 0.02250 0.01554 = 0.03573 -0.00600 0.00587 -0.00628 N4 6 0.125956 0.618256 0.113393 11.00000 0.02215 0.04643 = 0.01692 0.00222 0.00062 -0.01605 N5 6 0.371707 0.503789 0.105753 11.00000 0.02143 0.05798 = 0.01599 -0.00974 0.00386 -0.02276 N24 6 0.188985 0.142170 0.491886 11.00000 0.01359 0.01330 = 0.03704 -0.00131 0.00480 -0.00421 N21 6 0.330458 -0.018307 0.593458 11.00000 0.02143 0.01165 = 0.03591 -0.00051 0.00465 -0.00419 N22 6 0.130270 0.102542 0.664637 11.00000 0.02309 0.01765 = 0.03700 -0.00360 0.01063 -0.00906 N23 6 0.121272 0.025420 0.651661 11.00000 0.01887 0.01426 = 0.03945 -0.00236 0.00745 -0.00579 C1 1 0.291243 0.477715 0.465360 11.00000 0.01346 0.02381 = 0.02048 -0.00822 0.00238 -0.00539 AFIX 43 H1 2 0.245082 0.440209 0.499820 11.00000 -1.20000 AFIX 0 N1 6 0.185498 0.464002 0.042657 11.00000 0.02160 0.06784 = 0.01581 -0.01085 0.00549 -0.02658 N6 6 0.334385 0.583308 0.051759 11.00000 0.02759 0.05862 = 0.01547 -0.00877 0.00476 -0.02644 N2 6 0.170868 0.546160 -0.006755 11.00000 0.02836 0.07699 = 0.00931 -0.00346 0.00250 -0.03276 N7 6 0.055384 0.342030 0.243979 11.00000 0.02159 0.04545 = 0.02392 -0.00260 0.00330 -0.01732 C4 1 0.555853 0.519850 0.362054 11.00000 0.01902 0.01728 = 0.01606 -0.00361 0.00103 -0.00716 C6 1 0.737592 0.422951 0.346822 11.00000 0.01513 0.02361 = 0.01890 -0.00611 0.00226 -0.00967 C8 1 0.692024 0.220945 0.558201 11.00000 0.02030 0.01717 = 0.02762 0.00202 -0.00126 -0.00287 AFIX 43 H8 2 0.629501 0.203540 0.596359 11.00000 -1.20000 AFIX 0 O1 7 0.356411 0.769242 0.239505 11.00000 0.06430 0.05488 = 0.04488 -0.00144 -0.00231 -0.02039 AFIX 3 H1B 2 0.403701 0.789592 0.212465 11.00000 -1.50000 AFIX 0 C10 1 0.630946 0.249052 0.247939 11.00000 0.02264 0.02007 = 0.02722 -0.00859 0.00428 -0.00802 AFIX 43 H10 2 0.557536 0.239802 0.235327 11.00000 -1.20000 AFIX 0 C12 1 0.802857 0.327865 0.360889 11.00000 0.01177 0.02366 = 0.02679 -0.00725 0.00572 -0.00901 AFIX 13 H12 2 0.890760 0.324043 0.347465 11.00000 -1.20000 AFIX 0 C14 1 0.244700 0.566510 0.429021 11.00000 0.01579 0.02037 = 0.03476 -0.00865 -0.00127 0.00061 AFIX 43 H14 2 0.164138 0.599324 0.434183 11.00000 -1.20000 AFIX 0 N18 6 0.069479 0.344302 0.566922 11.00000 0.02513 0.02093 = 0.06376 -0.00757 0.01035 0.00103 C16 1 0.331688 0.401092 0.258582 11.00000 0.01498 0.03757 = 0.02094 -0.01291 0.00597 -0.01306 C18 1 0.133859 0.275560 0.577394 11.00000 0.01886 0.02351 = 0.03634 -0.00513 0.00957 -0.01058 C20 1 0.074461 0.564380 0.243420 11.00000 0.02471 0.04569 = 0.01827 -0.00819 0.00553 -0.02041 AFIX 43 H20 2 0.069856 0.525351 0.297006 11.00000 -1.20000 AFIX 0 C22 1 0.359374 0.223387 0.525323 11.00000 0.01552 0.01202 = 0.02874 -0.00398 0.00248 -0.00046 C24 1 0.822628 0.249955 0.242598 11.00000 0.01699 0.02152 = 0.02972 -0.00672 0.00978 -0.00303 AFIX 43 H24 2 0.906222 0.243056 0.227715 11.00000 -1.20000 AFIX 0 C26 1 0.168186 0.188788 0.412701 11.00000 0.01354 0.02025 = 0.03565 -0.00116 0.00441 -0.00206 AFIX 43 H26 2 0.175326 0.247072 0.391783 11.00000 -1.20000 AFIX 0 C28 1 0.488135 0.493673 0.118197 11.00000 0.02117 0.05980 = 0.02214 -0.01847 0.00639 -0.02093 AFIX 43 H28 2 0.536673 0.444176 0.153387 11.00000 -1.20000 AFIX 0 C30 1 0.741666 0.225139 0.204615 11.00000 0.02846 0.02240 = 0.02591 -0.00785 0.00674 -0.00755 AFIX 43 H30 2 0.757427 0.197527 0.158580 11.00000 -1.20000 AFIX 0 C32 1 0.130496 0.374682 0.210176 11.00000 0.02001 0.04465 = 0.01635 -0.00753 -0.00059 -0.01336 C34 1 0.814248 0.195402 0.575234 11.00000 0.02280 0.02122 = 0.03279 0.00334 -0.00742 -0.00060 AFIX 43 H34 2 0.849621 0.158997 0.625618 11.00000 -1.20000 AFIX 0 C36 1 0.300741 0.188095 0.688040 11.00000 0.03108 0.01720 = 0.03752 -0.00222 0.00481 -0.01106 N19 6 0.332188 0.202366 0.745677 11.00000 0.06234 0.03183 = 0.04177 -0.00380 -0.00578 -0.02037 N8 6 0.403757 0.262235 0.121340 11.00000 0.05256 0.06409 = 0.03766 -0.03017 0.01293 -0.03359 C38 1 0.603770 0.591523 0.324842 11.00000 0.02965 0.01729 = 0.02575 -0.00196 0.00432 -0.01026 AFIX 43 H38 2 0.555914 0.649409 0.317818 11.00000 -1.20000 AFIX 0 C40 1 0.871855 0.234049 0.503848 11.00000 0.01245 0.02450 = 0.03512 -0.00657 -0.00397 0.00101 AFIX 43 H40 2 0.956134 0.229060 0.494864 11.00000 -1.20000 AFIX 0 C42 1 0.482690 0.027076 0.615422 11.00000 0.01951 0.02195 = 0.03631 0.00240 0.00164 -0.00348 AFIX 43 H42 2 0.530141 0.063419 0.624164 11.00000 -1.20000 AFIX 0 C43 1 0.339839 0.595403 0.384840 11.00000 0.02243 0.01736 = 0.03040 -0.00583 -0.00253 -0.00014 AFIX 43 H43 2 0.338199 0.652812 0.352673 11.00000 -1.20000 AFIX 0 C11 1 0.047670 -0.009012 0.712972 11.00000 0.02258 0.02063 = 0.04374 -0.00128 0.00800 -0.01192 AFIX 43 H11 2 0.027564 -0.063007 0.718680 11.00000 -1.20000 AFIX 0 C23 1 0.793446 0.489486 0.310326 11.00000 0.02187 0.02735 = 0.02624 -0.00928 0.00821 -0.01422 AFIX 43 H23 2 0.876758 0.477618 0.293677 11.00000 -1.20000 AFIX 0 C3 1 0.527158 0.565852 0.072296 11.00000 0.02386 0.06432 = 0.02720 -0.02256 0.01050 -0.02793 AFIX 43 H3 2 0.605433 0.575602 0.069753 11.00000 -1.20000 AFIX 0 C25 1 0.008540 0.650407 0.222454 11.00000 0.03108 0.04595 = 0.02950 -0.01015 0.00599 -0.02128 AFIX 43 H25 2 -0.048825 0.680812 0.257649 11.00000 -1.20000 AFIX 0 C13 1 0.724309 0.574116 0.298712 11.00000 0.02940 0.02343 = 0.02992 -0.00378 0.00779 -0.01573 AFIX 43 H13 2 0.760291 0.620989 0.272355 11.00000 -1.20000 AFIX 0 C27 1 0.348480 0.327314 0.134412 11.00000 0.03057 0.06863 = 0.01967 -0.01860 0.00692 -0.03345 C7 1 0.134825 0.140024 0.365685 11.00000 0.02235 0.03201 = 0.03546 -0.00769 0.00093 -0.00533 AFIX 43 H7 2 0.115102 0.157533 0.308002 11.00000 -1.20000 AFIX 0 C29 1 0.428122 -0.085426 0.597408 11.00000 0.03055 0.01067 = 0.04034 0.00179 0.01130 -0.00010 AFIX 43 H29 2 0.428794 -0.141696 0.591123 11.00000 -1.20000 AFIX 0 C15 1 0.006036 0.046930 0.766326 11.00000 0.02796 0.03260 = 0.04547 -0.00141 0.01611 -0.01429 AFIX 43 H15 2 -0.047825 0.039870 0.814699 11.00000 -1.20000 AFIX 0 C31 1 0.060708 0.116229 0.733379 11.00000 0.03196 0.02323 = 0.04161 -0.00788 0.01700 -0.01170 AFIX 43 H31 2 0.049976 0.165621 0.756433 11.00000 -1.20000 AFIX 0 C2 1 0.136399 0.060296 0.420809 11.00000 0.02578 0.02947 = 0.04119 -0.01141 0.00322 -0.01007 AFIX 43 H2 2 0.117839 0.012052 0.407442 11.00000 -1.20000 AFIX 0 C33 1 0.526058 -0.059586 0.611904 11.00000 0.01992 0.02221 = 0.04258 0.00386 0.00653 0.00112 AFIX 43 H33 2 0.606459 -0.093545 0.618216 11.00000 -1.20000 AFIX 0 C17 1 0.153626 0.415859 -0.002133 11.00000 0.02223 0.08036 = 0.01979 -0.01975 0.00516 -0.02854 AFIX 43 H17 2 0.154931 0.355783 0.017135 11.00000 -1.20000 AFIX 0 C35 1 0.044489 0.682178 0.139305 11.00000 0.02887 0.04576 = 0.02904 -0.00137 0.00263 -0.02166 AFIX 43 H35 2 0.016065 0.739535 0.106431 11.00000 -1.20000 AFIX 0 C9 1 0.129572 0.549099 -0.081623 11.00000 0.03009 0.09312 = 0.01258 -0.00470 0.00138 -0.03691 AFIX 43 H9 2 0.111359 0.599114 -0.126931 11.00000 -1.20000 AFIX 0 C37 1 0.427962 0.620764 0.030918 11.00000 0.03246 0.05980 = 0.02370 -0.01262 0.00903 -0.03036 AFIX 43 H37 2 0.426163 0.676029 -0.006237 11.00000 -1.20000 AFIX 0 C19 1 0.118336 0.467270 -0.081153 11.00000 0.02944 0.10370 = 0.01741 -0.01982 0.00325 -0.03696 AFIX 43 H19 2 0.092023 0.449607 -0.125455 11.00000 -1.20000 AFIX 0 B2 3 0.198025 -0.008968 0.578859 11.00000 0.02198 0.01474 = 0.04257 -0.00673 0.00739 -0.00911 AFIX 13 H2A 2 0.183042 -0.065207 0.574527 11.00000 -1.20000 AFIX 0 B1 3 0.201888 0.615382 0.029083 11.00000 0.02758 0.05876 = 0.01486 0.00171 0.00232 -0.02492 AFIX 13 H1A 2 0.186188 0.673513 -0.011725 11.00000 -1.20000 AFIX 0 O4 7 0.658012 0.099205 0.098029 11.00000 0.20334 0.10143 = 0.06022 0.02716 -0.05875 -0.09905 AFIX 3 H4 2 0.592042 0.106575 0.077769 11.00000 -1.50000 AFIX 0 C39 1 0.651335 0.037185 0.174693 11.00000 0.14652 0.06269 = 0.05441 0.00905 -0.03430 -0.05447 AFIX 3 H39A 2 0.649975 -0.018185 0.162503 11.00000 -1.50000 H39B 2 0.721375 0.028825 0.207413 11.00000 -1.50000 H39C 2 0.577525 0.057695 0.207413 11.00000 -1.50000 AFIX 0 C5 1 0.265924 0.753389 0.195910 11.00000 0.05855 0.07532 = 0.05967 -0.01649 -0.01637 -0.01866 AFIX 137 H5A 2 0.233458 0.805799 0.152798 11.00000 -1.50000 H5B 2 0.200838 0.738513 0.236487 11.00000 -1.50000 H5C 2 0.301785 0.705046 0.168726 11.00000 -1.50000 AFIX 0 O6 7 0.337395 -0.006144 0.125288 11.00000 0.18686 0.14606 = 0.10305 -0.04307 -0.04730 -0.04802 AFIX 3 H6 2 0.383655 0.022656 0.100378 11.00000 -1.50000 AFIX 0 C41 1 0.302254 -0.001071 0.212080 11.00000 0.11849 0.16974 = 0.09824 -0.05905 0.00912 -0.04314 AFIX 3 H41A 2 0.215054 0.022649 0.216980 11.00000 -1.50000 H41B 2 0.343934 0.037089 0.228340 11.00000 -1.50000 H41C 2 0.323434 -0.059291 0.249540 11.00000 -1.50000 AFIX 0 O8 7 0.997829 0.115794 -0.015620 11.00000 0.17034 0.06343 = 0.10193 -0.00326 -0.02573 -0.04485 AFIX 3 H8A 2 1.054899 0.072814 -0.014770 11.00000 -1.50000 H8B 2 0.939229 0.090544 0.003930 11.00000 -1.50000 AFIX 0 O9 7 0.813408 0.034811 -0.016702 11.00000 0.18731 0.15075 = 0.07319 0.00056 -0.03953 -0.08023 AFIX 3 H9A 2 0.767858 0.056211 0.022808 11.00000 -1.50000 H9B 2 0.764078 0.022471 -0.048652 11.00000 -1.50000 AFIX 0 O5 7 0.476786 0.157195 0.875703 11.00000 0.12253 0.13718 = 0.08317 -0.03149 -0.01579 -0.05801 AFIX 3 H5D 2 0.531896 0.112065 0.878713 11.00000 -1.50000 H5E 2 0.432996 0.169385 0.835433 11.00000 -1.50000 AFIX 0 O3 7 0.447780 0.132344 0.040061 11.00000 0.15412 0.09823 = 0.10508 -0.03532 -0.02282 -0.01481 AFIX 3 H3A 2 0.425690 0.160464 -0.010559 11.00000 -1.50000 H3B 2 0.401200 0.152374 0.075061 11.00000 -1.50000 AFIX 0 O7 7 0.042297 0.154453 0.135220 11.00000 0.08286 0.10453 = 0.08806 -0.03390 0.02553 -0.02674 AFIX 3 H7A 2 0.010697 0.137893 0.099140 11.00000 -1.50000 AFIX 0 O2 7 -0.013970 0.471606 0.429609 11.00000 0.10467 0.12756 = 0.08749 -0.00928 0.00473 -0.01674 AFIX 3 H2B 2 -0.000030 0.446376 0.470169 11.00000 -1.50000 H2C 2 -0.047620 0.527076 0.419409 11.00000 -1.50000 AFIX 0 C21 1 0.112152 0.201046 0.097578 11.00000 0.21561 0.19965 = 0.18961 -0.12088 0.09509 -0.16420 AFIX 3 H21A 2 0.122792 0.200406 0.037408 11.00000 -1.50000 H21B 2 0.190112 0.177586 0.123568 11.00000 -1.50000 H21C 2 0.079382 0.260956 0.103488 11.00000 -1.50000 AFIX 0 HKLF 4 REM lqy3282_0m_a.res in P-1 REM R1 = 0.0629 for 9389 Fo > 4sig(Fo) and 0.0828 for all 11845 data REM 740 parameters refined using 6 restraints END WGHT 0.0890 9.9408 REM Highest difference peak 1.464, deepest hole -1.129, 1-sigma level 0.121 Q1 1 0.3124 -0.0702 0.2893 11.00000 0.05 1.46 Q2 1 0.2765 0.1016 0.1718 11.00000 0.05 1.33 Q3 1 0.3968 0.2155 -0.0722 11.00000 0.05 1.23 Q4 1 0.2831 0.1690 0.6375 11.00000 0.05 0.86 ; _shelx_res_checksum 3961 _shelx_hkl_file ; -2 0 0 2191.08 114.53 -2 0 0 2258.07 120.12 -2 0 0 2261.95 114.63 2 0 0 2162.89 114.47 2 0 0 2276.15 119.76 2 0 0 2299.56 114.73 -3 0 0 361.01 30.96 -3 0 0 383.71 21.04 -3 0 0 323.57 21.29 3 0 0 358.46 20.85 3 0 0 313.14 27.45 -4 0 0 27.82 4.68 -4 0 0 28.49 5.77 -4 0 0 40.08 15.28 4 0 0 21.70 4.17 4 0 0 42.19 13.09 -5 0 0 16.40 12.08 -5 0 0 11.21 3.83 -5 0 0 16.34 5.57 5 0 0 21.40 12.91 5 0 0 9.02 3.62 -6 0 0 81.47 10.84 -6 0 0 106.09 10.11 -6 0 0 92.60 24.67 6 0 0 117.06 22.96 6 0 0 102.91 9.81 -7 0 0 66.87 9.34 -7 0 0 58.00 9.37 -7 0 0 63.99 19.67 7 0 0 59.00 18.27 7 0 0 56.68 8.38 -8 0 0 825.38 49.48 -8 0 0 857.96 68.07 8 0 0 783.07 64.86 8 0 0 851.13 52.11 -9 0 0 5.03 4.40 -9 0 0 20.71 8.75 -9 0 0 -15.96 12.67 9 0 0 2.83 4.59 9 0 0 -3.87 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0 217.95 15.03 5 1 0 206.33 25.91 -6 -1 0 441.55 26.85 -6 -1 0 395.43 38.91 -6 -1 0 449.39 27.49 6 1 0 431.29 40.54 6 1 0 446.55 27.29 -7 -1 0 611.00 36.35 -7 -1 0 630.40 35.90 -7 -1 0 660.65 53.00 7 1 0 590.68 49.51 7 1 0 535.94 35.56 -8 -1 0 1028.04 56.64 -8 -1 0 946.27 59.21 -8 -1 0 971.79 74.96 8 1 0 1006.00 73.33 8 1 0 985.42 57.38 -9 -1 0 30.10 8.96 -9 -1 0 14.37 9.27 -9 -1 0 20.03 6.67 -9 -1 0 5.03 13.47 9 1 0 8.24 15.10 9 1 0 29.16 6.82 -10 -1 0 16.08 24.09 -10 -1 0 6.85 7.79 -10 -1 0 8.99 9.04 -10 -1 0 9.12 5.18 10 1 0 5.17 6.27 10 1 0 -1.49 21.53 -11 -1 0 248.57 25.87 -11 -1 0 303.61 50.02 -11 -1 0 270.62 22.40 11 1 0 207.46 42.26 11 1 0 252.90 21.87 -12 -1 0 11.79 10.39 -12 -1 0 11.19 6.02 -12 -1 0 5.37 8.72 12 1 0 -9.13 5.12 12 1 0 -6.83 33.16 -13 -1 0 5.85 8.93 -13 -1 0 -2.39 8.60 13 1 0 -2.53 17.81 -14 -1 0 -9.31 10.27 -14 -1 0 41.45 16.86 14 1 0 31.64 26.53 13 -2 0 51.14 33.83 -13 2 0 5.05 12.77 -13 2 0 4.50 12.26 12 -2 0 24.61 9.41 12 -2 0 74.78 29.59 -12 2 0 31.73 9.40 -12 2 0 -0.86 11.60 -12 2 0 38.28 13.83 11 -2 0 93.94 14.34 11 -2 0 144.21 39.54 -11 2 0 78.63 13.04 -11 2 0 71.31 16.50 10 -2 0 29.26 18.28 10 -2 0 1.75 5.11 -10 2 0 64.62 22.56 -10 2 0 24.67 7.99 -10 2 0 6.30 9.20 9 -2 0 329.50 45.97 9 -2 0 312.14 24.10 -9 2 0 293.82 47.13 -9 2 0 318.89 27.65 -9 2 0 338.26 25.14 8 -2 0 208.01 17.88 8 -2 0 206.89 34.80 -8 2 0 211.20 36.94 -8 2 0 212.63 17.84 -8 2 0 197.18 20.58 7 -2 0 803.42 45.09 7 -2 0 721.55 38.99 7 -2 0 698.10 60.11 -7 2 0 756.71 47.11 -7 2 0 783.26 45.35 -7 2 0 804.80 62.88 6 -2 0 50.78 22.35 6 -2 0 66.37 9.03 6 -2 0 81.11 6.95 -6 2 0 81.76 12.17 -6 2 0 93.01 23.86 -6 2 0 68.33 9.13 5 -2 0 35.14 14.54 5 -2 0 20.20 4.82 5 -2 0 26.71 4.76 5 -2 0 47.41 8.86 -5 2 0 40.55 7.97 -5 2 0 32.43 14.58 -5 2 0 18.60 4.96 4 -2 0 476.05 29.14 4 -2 0 405.29 38.87 4 -2 0 440.67 26.41 -4 2 0 428.27 37.15 -4 2 0 418.12 27.72 -4 2 0 461.91 26.75 3 -2 0 53.59 8.70 3 -2 0 45.23 5.79 3 -2 0 34.45 15.32 -3 2 0 49.76 6.20 -3 2 0 46.21 13.35 -3 2 0 42.16 7.83 2 -2 0 1252.97 68.28 2 -2 0 1255.02 75.00 2 -2 0 1328.66 69.95 -2 2 0 1262.35 69.67 -2 2 0 1345.56 76.07 -2 2 0 1397.97 68.60 1 -2 0 2165.00 113.54 1 -2 0 2206.81 109.48 1 -2 0 2203.75 110.72 -1 2 0 2057.18 110.47 -1 2 0 2063.61 109.34 -1 2 0 2126.08 113.60 0 -2 0 1639.82 86.49 0 2 0 1759.51 86.58 0 2 0 1655.29 85.73 0 2 0 1651.80 85.34 -1 -2 0 1365.36 72.17 -1 -2 0 1333.65 72.87 -1 -2 0 1453.19 73.18 -1 -2 0 1463.94 72.42 1 2 0 1361.84 72.19 1 2 0 1430.99 73.04 1 2 0 1425.30 73.07 1 2 0 1456.16 72.41 -2 -2 0 623.20 33.41 -2 -2 0 605.16 32.40 -2 -2 0 626.48 36.88 2 2 0 612.93 36.77 2 2 0 679.03 33.62 -3 -2 0 417.82 30.30 -3 -2 0 440.71 26.88 -3 -2 0 442.04 24.46 3 2 0 417.85 24.37 3 2 0 451.69 31.37 -4 -2 0 252.02 15.23 -4 -2 0 259.58 15.69 -4 -2 0 287.28 16.92 -4 -2 0 288.06 27.84 4 2 0 264.55 26.23 4 2 0 273.83 16.86 -5 -2 0 114.68 8.43 -5 -2 0 92.76 6.75 -5 -2 0 84.46 19.74 -5 -2 0 90.92 8.81 5 2 0 106.76 9.41 5 2 0 113.36 19.43 -6 -2 0 214.00 29.05 -6 -2 0 179.41 14.15 -6 -2 0 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14.13 24.04 11 -3 0 12.99 7.86 -11 3 0 12.68 7.60 -11 3 0 14.54 12.66 10 -3 0 3.26 15.59 10 -3 0 19.70 7.38 -10 3 0 10.80 19.68 -10 3 0 17.55 6.73 -10 3 0 23.54 9.73 9 -3 0 175.87 16.74 9 -3 0 236.35 42.12 -9 3 0 165.94 41.62 -9 3 0 170.74 22.61 -9 3 0 170.13 17.16 8 -3 0 27.00 3.51 8 -3 0 23.12 17.60 8 -3 0 17.43 6.01 -8 3 0 43.69 18.16 -8 3 0 24.75 7.30 -8 3 0 41.00 11.53 7 -3 0 852.05 66.81 7 -3 0 867.69 48.85 7 -3 0 812.18 44.62 -7 3 0 835.92 48.99 -7 3 0 768.39 50.48 -7 3 0 789.43 66.77 6 -3 0 880.72 47.80 6 -3 0 743.31 49.31 6 -3 0 771.79 45.02 6 -3 0 700.78 60.62 -6 3 0 746.54 61.30 -6 3 0 877.76 50.20 -6 3 0 914.32 48.15 5 -3 0 23.31 5.77 5 -3 0 31.49 8.84 5 -3 0 18.10 13.76 5 -3 0 12.32 4.43 -5 3 0 0.47 10.74 -5 3 0 26.47 7.53 -5 3 0 18.12 5.09 4 -3 0 95.82 9.29 4 -3 0 90.06 12.96 4 -3 0 85.16 19.29 -4 3 0 101.07 9.44 -4 3 0 110.14 11.86 -4 3 0 100.95 19.58 3 -3 0 341.21 29.87 3 -3 0 292.77 21.47 3 -3 0 290.64 19.38 -3 3 0 380.09 23.35 -3 3 0 345.50 29.53 -3 3 0 293.22 19.51 2 -3 0 4102.42 211.67 2 -3 0 4169.95 219.31 2 -3 0 4192.50 213.77 -2 3 0 4324.70 213.86 -2 3 0 4137.93 219.02 -2 3 0 3946.78 211.63 1 -3 0 1264.09 69.56 1 -3 0 1224.46 67.81 1 -3 0 1394.05 73.27 -1 3 0 1352.43 73.16 -1 3 0 1287.78 67.90 -1 3 0 1312.28 69.61 0 -3 0 319.91 18.50 0 -3 0 341.81 20.98 0 3 0 346.16 19.20 0 3 0 342.93 18.75 0 3 0 320.39 18.96 0 3 0 381.71 21.20 -1 -3 0 3069.40 155.51 -1 -3 0 3000.42 155.50 -1 -3 0 3027.13 154.88 1 3 0 3030.83 154.84 1 3 0 3041.71 155.62 1 3 0 3089.34 155.66 -2 -3 0 1362.43 66.99 -2 -3 0 1224.78 63.45 -2 -3 0 1132.32 65.29 -2 -3 0 1275.62 63.89 2 3 0 1143.97 63.75 2 3 0 1077.16 65.05 2 3 0 1347.01 63.65 2 3 0 1274.51 66.14 -3 -3 0 1449.27 72.73 -3 -3 0 1417.67 78.33 -3 -3 0 1377.47 71.00 -3 -3 0 1318.05 74.60 3 3 0 1406.36 72.83 3 3 0 1382.53 77.33 -4 -3 0 94.63 7.64 -4 -3 0 85.21 14.78 -4 -3 0 100.87 11.99 -4 -3 0 85.85 5.50 4 3 0 90.48 14.31 4 3 0 82.52 7.79 -5 -3 0 700.82 45.76 -5 -3 0 738.77 40.03 -5 -3 0 824.15 42.08 -5 -3 0 855.06 55.45 -5 -3 0 754.73 42.72 5 3 0 781.23 51.54 5 3 0 754.57 42.79 -6 -3 0 959.78 54.09 -6 -3 0 890.26 51.42 -6 -3 0 895.67 57.35 -6 -3 0 1087.05 51.70 -6 -3 0 1122.52 69.74 6 3 0 968.11 65.66 6 3 0 963.00 54.18 -7 -3 0 54.85 4.44 -7 -3 0 44.51 6.14 -7 -3 0 57.89 18.71 -7 -3 0 51.93 12.74 -7 -3 0 47.50 7.39 7 3 0 72.74 8.96 -8 -3 0 154.25 12.20 -8 -3 0 158.47 19.98 -8 -3 0 147.38 28.57 8 3 0 174.23 30.45 8 3 0 155.93 19.33 -9 -3 0 245.54 19.27 -9 -3 0 218.58 37.54 -9 -3 0 236.31 25.81 -9 -3 0 218.94 16.41 9 3 0 206.59 33.57 9 3 0 249.66 19.14 -10 -3 0 313.45 24.95 -10 -3 0 343.12 30.20 -10 -3 0 357.19 23.10 -10 -3 0 373.74 50.90 10 3 0 358.96 46.69 10 3 0 363.42 25.61 -11 -3 0 38.92 30.15 -11 -3 0 15.47 6.26 -11 -3 0 17.12 7.50 -11 -3 0 21.83 13.08 11 3 0 27.03 24.34 11 3 0 23.23 6.87 -12 -3 0 55.34 10.05 -12 -3 0 71.98 10.05 -12 -3 0 117.42 22.61 12 3 0 105.05 29.71 12 3 0 57.97 10.99 -13 -3 0 58.53 9.59 -13 -3 0 78.61 22.48 13 3 0 107.41 31.67 -14 -3 0 83.28 20.87 14 3 0 66.17 34.40 12 -4 0 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-10 -19 44.76 16.57 5 10 19 -7.31 15.26 6 10 19 3.72 14.20 6 10 19 13.35 23.40 0 -11 -19 -13.99 12.81 0 -11 -19 -1.46 6.22 0 11 19 17.59 8.85 -1 -11 -19 37.87 16.08 -1 -11 -19 45.82 8.67 1 11 19 66.89 24.38 1 11 19 48.79 7.67 -2 -11 -19 24.45 5.50 -2 -11 -19 11.64 12.63 2 11 19 25.36 5.44 2 11 19 16.61 17.41 -3 -11 -19 4.02 11.07 3 11 19 1.17 3.93 3 11 19 4.71 12.42 3 11 19 -43.70 12.90 -4 -11 -19 15.72 14.59 4 11 19 -18.78 16.94 4 11 19 -19.95 15.65 -5 -11 -19 47.43 18.49 5 11 19 28.14 19.46 5 11 19 57.89 20.21 -2 -12 -19 -2.99 4.18 -2 -12 -19 6.08 14.19 2 12 19 -1.63 17.32 2 12 19 -3.21 3.94 -3 -12 -19 15.75 17.06 3 12 19 -21.89 19.44 -4 -12 -19 74.66 19.99 4 12 19 113.82 27.20 0 1 20 78.54 11.82 0 1 20 93.32 27.65 -1 -1 -20 59.97 17.08 1 1 20 58.61 23.79 1 1 20 57.70 9.93 1 -2 -20 -2.63 7.46 1 -2 -20 -3.10 12.59 -1 2 20 1.99 5.29 -1 2 20 -6.00 12.65 0 -2 -20 135.26 22.64 0 2 20 105.53 24.90 0 2 20 101.30 13.45 -1 -2 -20 77.18 12.46 -1 -2 -20 45.27 18.61 1 2 20 71.97 10.45 1 2 20 39.12 17.73 -2 -2 -20 10.12 6.49 -2 -2 -20 5.74 15.54 2 2 20 20.42 19.69 2 2 20 -14.30 4.88 -3 -2 -20 13.20 6.91 3 2 20 -14.21 5.06 3 2 20 6.14 13.73 1 -3 -20 106.02 20.37 -1 3 20 120.81 14.26 -1 3 20 59.46 21.11 0 -3 -20 37.42 17.05 0 3 20 28.33 21.25 0 3 20 34.35 8.30 -1 -3 -20 216.85 19.68 -1 -3 -20 141.41 25.07 1 3 20 165.96 16.07 1 3 20 138.95 30.05 -2 -3 -20 98.02 12.42 -2 -3 -20 99.49 23.24 2 3 20 105.92 24.50 2 3 20 80.74 10.90 -3 -3 -20 -12.63 5.19 3 3 20 3.76 18.08 3 3 20 -3.75 4.88 1 -4 -20 36.35 14.02 1 -4 -20 -4.94 6.67 -1 4 20 32.75 17.71 -1 4 20 14.78 7.22 0 -4 -20 7.55 7.37 0 -4 -20 -11.63 14.27 0 4 20 4.81 4.75 0 4 20 24.16 16.15 -1 -4 -20 157.56 26.08 1 4 20 182.84 31.55 1 4 20 206.98 25.31 -2 -4 -20 26.29 16.30 -2 -4 -20 31.82 7.81 2 4 20 26.82 6.14 2 4 20 37.63 22.99 -3 -4 -20 3.25 14.37 -3 -4 -20 5.61 4.99 3 4 20 -6.77 3.72 3 4 20 -3.39 12.11 -4 -4 -20 72.38 8.77 4 4 20 62.74 20.11 1 -5 -20 11.57 6.81 1 -5 -20 32.68 14.12 -1 5 20 5.48 5.78 -1 5 20 27.36 19.30 0 -5 -20 5.38 14.31 0 5 20 19.09 6.47 0 5 20 9.64 18.00 -1 -5 -20 6.28 6.07 -1 -5 -20 7.97 15.20 1 5 20 29.83 16.36 1 5 20 4.97 5.76 -2 -5 -20 28.51 15.18 -2 -5 -20 25.51 7.10 2 5 20 25.31 5.81 2 5 20 -10.48 11.77 -3 -5 -20 18.26 5.72 -3 -5 -20 0.78 15.53 3 5 20 16.77 19.00 3 5 20 11.20 4.79 -4 -5 -20 17.08 5.53 4 5 20 18.04 17.60 1 -6 -20 145.04 24.47 -1 6 20 105.61 25.94 -1 6 20 115.21 14.48 0 -6 -20 8.59 7.71 0 -6 -20 4.98 14.18 0 6 20 5.93 13.62 0 6 20 2.52 5.33 -1 -6 -20 28.50 17.77 -1 -6 -20 41.82 9.23 1 6 20 31.63 6.58 1 6 20 44.46 22.26 -2 -6 -20 4.15 5.26 -2 -6 -20 6.33 13.74 2 6 20 5.26 4.11 2 6 20 8.10 13.88 -3 -6 -20 178.36 12.74 -3 -6 -20 136.74 25.73 3 6 20 102.56 24.15 3 6 20 134.81 11.75 -4 -6 -20 1.21 2.32 -4 -6 -20 -9.66 13.22 4 6 20 -8.58 11.64 0 -7 -20 16.99 12.20 0 -7 -20 1.11 10.71 0 7 20 10.00 14.11 0 7 20 11.70 7.04 -1 -7 -20 -7.24 12.01 -1 -7 -20 2.00 5.25 1 7 20 15.07 4.89 1 7 20 12.63 15.64 -2 -7 -20 149.13 26.71 -2 -7 -20 151.87 13.34 2 7 20 140.47 12.37 2 7 20 112.05 28.55 -3 -7 -20 193.96 28.81 -3 -7 -20 190.14 17.25 3 7 20 167.51 13.34 3 7 20 180.96 31.37 -4 -7 -20 -10.40 12.93 4 7 20 4.32 16.68 0 -8 -20 2.58 8.22 0 -8 -20 1.07 13.30 0 8 20 4.82 7.66 0 8 20 -11.76 19.94 -1 -8 -20 24.41 13.28 -1 -8 -20 19.59 6.99 1 8 20 49.95 8.04 1 8 20 36.30 17.10 -2 -8 -20 18.41 16.89 -2 -8 -20 23.74 6.08 2 8 20 33.04 5.75 2 8 20 19.51 15.57 -3 -8 -20 123.81 12.43 -3 -8 -20 127.39 23.56 3 8 20 74.97 25.31 -4 -8 -20 -0.39 10.72 4 8 20 29.65 15.46 1 9 20 -0.31 3.87 1 9 20 -28.30 14.47 -2 -9 -20 3.63 11.56 -2 -9 -20 5.71 4.53 2 9 20 10.57 13.87 2 9 20 8.42 4.30 -3 -9 -20 0.66 10.72 -3 -9 -20 29.31 4.23 3 9 20 35.59 4.71 3 9 20 25.06 20.37 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6698 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71104 11.537 16.398 16.387 75.314 83.456 74.985 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 50099 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.52301(4) 0.33943(3) 0.40535(3) 0.01454(14) Uani 1 1 d . . . . . Fe2 Fe 0.24649(5) 0.16391(3) 0.59233(4) 0.02030(15) Uani 1 1 d . . . . . Fe1 Fe 0.25227(5) 0.43540(5) 0.15508(4) 0.02504(17) Uani 1 1 d . . . . . N10 N 0.4080(3) 0.4532(2) 0.4452(2) 0.0162(6) Uani 1 1 d . . . . . N11 N 0.6193(3) 0.4383(2) 0.3704(2) 0.0161(6) Uani 1 1 d . . . . . N12 N 0.4370(3) 0.5269(2) 0.3954(2) 0.0169(6) Uani 1 1 d . . . . . N15 N 0.6751(3) 0.2734(2) 0.4807(2) 0.0193(7) Uani 1 1 d . . . . . N13 N 0.6418(3) 0.2865(2) 0.3092(2) 0.0209(7) Uani 1 1 d . . . . . N14 N 0.7610(3) 0.2861(2) 0.3052(2) 0.0205(7) Uani 1 1 d . . . . . N16 N 0.7869(3) 0.2806(2) 0.4484(2) 0.0202(7) Uani 1 1 d . . . . . N9 N 0.3934(3) 0.3769(2) 0.3153(2) 0.0232(7) Uani 1 1 d . . . . . N17 N 0.4267(3) 0.2596(2) 0.4846(2) 0.0214(7) Uani 1 1 d . . . . . N20 N 0.3644(3) 0.0517(2) 0.6047(2) 0.0234(7) Uani 1 1 d . . . . . N3 N 0.1450(3) 0.5449(3) 0.1772(2) 0.0270(8) Uani 1 1 d . . . . . N25 N 0.1687(3) 0.0625(2) 0.4966(2) 0.0249(8) Uani 1 1 d . . . . . N4 N 0.1260(3) 0.6183(3) 0.1134(2) 0.0289(8) Uani 1 1 d . . . . . N5 N 0.3717(3) 0.5038(3) 0.1058(2) 0.0295(9) Uani 1 1 d . . . . . N24 N 0.1890(3) 0.1422(2) 0.4919(2) 0.0225(7) Uani 1 1 d . . . . . N21 N 0.3305(3) -0.0183(2) 0.5935(2) 0.0244(8) Uani 1 1 d . . . . . N22 N 0.1303(3) 0.1025(2) 0.6646(2) 0.0266(8) Uani 1 1 d . . . . . N23 N 0.1213(3) 0.0254(2) 0.6517(2) 0.0253(8) Uani 1 1 d . . . . . C1 C 0.2912(3) 0.4777(3) 0.4654(2) 0.0188(8) Uani 1 1 d . . . . . H1 H 0.2451 0.4402 0.4998 0.023 Uiso 1 1 calc R U . . . N1 N 0.1855(3) 0.4640(3) 0.0427(2) 0.0324(9) Uani 1 1 d . . . . . N6 N 0.3344(3) 0.5833(3) 0.0518(2) 0.0313(9) Uani 1 1 d . . . . . N2 N 0.1709(4) 0.5462(3) -0.0068(2) 0.0359(10) Uani 1 1 d . . . . . N7 N 0.0554(3) 0.3420(3) 0.2440(2) 0.0299(8) Uani 1 1 d . . . . . C4 C 0.5559(3) 0.5198(2) 0.3621(2) 0.0171(7) Uani 1 1 d . . . . . C6 C 0.7376(3) 0.4230(3) 0.3468(2) 0.0183(8) Uani 1 1 d . . . . . C8 C 0.6920(4) 0.2209(3) 0.5582(3) 0.0234(9) Uani 1 1 d . . . . . H8 H 0.6295 0.2035 0.5964 0.028 Uiso 1 1 calc R U . . . O1 O 0.3564(4) 0.7692(3) 0.2395(3) 0.0555(11) Uani 1 1 d . . . . . H1B H 0.4037 0.7896 0.2125 0.083 Uiso 1 1 d R U . . . C10 C 0.6309(4) 0.2491(3) 0.2479(3) 0.0226(8) Uani 1 1 d . . . . . H10 H 0.5575 0.2398 0.2353 0.027 Uiso 1 1 calc R U . . . C12 C 0.8029(3) 0.3279(3) 0.3609(3) 0.0201(8) Uani 1 1 d . . . . . H12 H 0.8908 0.3240 0.3475 0.024 Uiso 1 1 calc R U . . . C14 C 0.2447(4) 0.5665(3) 0.4290(3) 0.0242(9) Uani 1 1 d . . . . . H14 H 0.1641 0.5993 0.4342 0.029 Uiso 1 1 calc R U . . . N18 N 0.0695(4) 0.3443(3) 0.5669(3) 0.0393(10) Uani 1 1 d . . . . . C16 C 0.3317(4) 0.4011(3) 0.2586(3) 0.0226(9) Uani 1 1 d . . . . . C18 C 0.1339(4) 0.2756(3) 0.5774(3) 0.0264(9) Uani 1 1 d . . . . . C20 C 0.0745(4) 0.5644(3) 0.2434(3) 0.0277(10) Uani 1 1 d . . . . . H20 H 0.0699 0.5254 0.2970 0.033 Uiso 1 1 calc R U . . . C22 C 0.3594(3) 0.2234(2) 0.5253(3) 0.0197(8) Uani 1 1 d . . . . . C24 C 0.8226(4) 0.2500(3) 0.2426(3) 0.0238(9) Uani 1 1 d . . . . . H24 H 0.9062 0.2431 0.2277 0.029 Uiso 1 1 calc R U . . . C26 C 0.1682(4) 0.1888(3) 0.4127(3) 0.0250(9) Uani 1 1 d . . . . . H26 H 0.1753 0.2471 0.3918 0.030 Uiso 1 1 calc R U . . . C28 C 0.4881(4) 0.4937(4) 0.1182(3) 0.0312(10) Uani 1 1 d . . . . . H28 H 0.5367 0.4442 0.1534 0.037 Uiso 1 1 calc R U . . . C30 C 0.7417(4) 0.2251(3) 0.2046(3) 0.0256(9) Uani 1 1 d . . . . . H30 H 0.7574 0.1975 0.1586 0.031 Uiso 1 1 calc R U . . . C32 C 0.1305(4) 0.3747(3) 0.2102(3) 0.0259(9) Uani 1 1 d . . . . . C34 C 0.8142(4) 0.1954(3) 0.5752(3) 0.0278(9) Uani 1 1 d . . . . . H34 H 0.8496 0.1590 0.6256 0.033 Uiso 1 1 calc R U . . . C36 C 0.3007(4) 0.1881(3) 0.6880(3) 0.0289(10) Uani 1 1 d . . . . . N19 N 0.3322(5) 0.2024(3) 0.7457(3) 0.0442(11) Uani 1 1 d . . . . . N8 N 0.4038(5) 0.2622(3) 0.1213(3) 0.0455(12) Uani 1 1 d . . . . . C38 C 0.6038(4) 0.5915(3) 0.3248(3) 0.0244(9) Uani 1 1 d . . . . . H38 H 0.5559 0.6494 0.3178 0.029 Uiso 1 1 calc R U . . . C40 C 0.8719(4) 0.2340(3) 0.5038(3) 0.0249(9) Uani 1 1 d . . . . . H40 H 0.9561 0.2291 0.4949 0.030 Uiso 1 1 calc R U . . . C42 C 0.4827(4) 0.0271(3) 0.6154(3) 0.0282(9) Uani 1 1 d . . . . . H42 H 0.5301 0.0634 0.6242 0.034 Uiso 1 1 calc R U . . . C43 C 0.3398(4) 0.5954(3) 0.3848(3) 0.0241(9) Uani 1 1 d . . . . . H43 H 0.3382 0.6528 0.3527 0.029 Uiso 1 1 calc R U . . . C11 C 0.0477(4) -0.0090(3) 0.7130(3) 0.0296(10) Uani 1 1 d . . . . . H11 H 0.0276 -0.0630 0.7187 0.036 Uiso 1 1 calc R U . . . C23 C 0.7934(4) 0.4895(3) 0.3103(3) 0.0238(9) Uani 1 1 d . . . . . H23 H 0.8768 0.4776 0.2937 0.029 Uiso 1 1 calc R U . . . C3 C 0.5272(4) 0.5659(4) 0.0723(3) 0.0339(11) Uani 1 1 d . . . . . H3 H 0.6054 0.5756 0.0698 0.041 Uiso 1 1 calc R U . . . C25 C 0.0085(4) 0.6504(3) 0.2225(3) 0.0336(11) Uani 1 1 d . . . . . H25 H -0.0488 0.6808 0.2576 0.040 Uiso 1 1 calc R U . . . C13 C 0.7243(4) 0.5741(3) 0.2987(3) 0.0270(9) Uani 1 1 d . . . . . H13 H 0.7603 0.6210 0.2724 0.032 Uiso 1 1 calc R U . . . C27 C 0.3485(4) 0.3273(4) 0.1344(3) 0.0346(12) Uani 1 1 d . . . . . C7 C 0.1348(4) 0.1400(3) 0.3657(3) 0.0304(10) Uani 1 1 d . . . . . H7 H 0.1151 0.1575 0.3080 0.036 Uiso 1 1 calc R U . . . C29 C 0.4281(4) -0.0854(3) 0.5974(3) 0.0306(10) Uani 1 1 d . . . . . H29 H 0.4288 -0.1417 0.5911 0.037 Uiso 1 1 calc R U . . . C15 C 0.0060(4) 0.0469(3) 0.7663(3) 0.0369(12) Uani 1 1 d . . . . . H15 H -0.0478 0.0399 0.8147 0.044 Uiso 1 1 calc R U . . . C31 C 0.0607(4) 0.1162(3) 0.7334(3) 0.0328(11) Uani 1 1 d . . . . . H31 H 0.0500 0.1656 0.7564 0.039 Uiso 1 1 calc R U . . . C2 C 0.1364(4) 0.0603(3) 0.4208(3) 0.0313(10) Uani 1 1 d . . . . . H2 H 0.1178 0.0121 0.4074 0.038 Uiso 1 1 calc R U . . . C33 C 0.5261(4) -0.0596(3) 0.6119(3) 0.0322(10) Uani 1 1 d . . . . . H33 H 0.6065 -0.0935 0.6182 0.039 Uiso 1 1 calc R U . . . C17 C 0.1536(4) 0.4159(4) -0.0021(3) 0.0367(12) Uani 1 1 d . . . . . H17 H 0.1549 0.3558 0.0171 0.044 Uiso 1 1 calc R U . . . C35 C 0.0445(4) 0.6822(3) 0.1393(3) 0.0338(11) Uani 1 1 d . . . . . H35 H 0.0161 0.7395 0.1064 0.041 Uiso 1 1 calc R U . . . C9 C 0.1296(4) 0.5491(4) -0.0816(3) 0.0427(14) Uani 1 1 d . . . . . H9 H 0.1114 0.5991 -0.1269 0.051 Uiso 1 1 calc R U . . . C37 C 0.4280(4) 0.6208(4) 0.0309(3) 0.0353(11) Uani 1 1 d . . . . . H37 H 0.4262 0.6760 -0.0062 0.042 Uiso 1 1 calc R U . . . C19 C 0.1183(5) 0.4673(5) -0.0812(3) 0.0455(15) Uani 1 1 d . . . . . H19 H 0.0920 0.4496 -0.1255 0.055 Uiso 1 1 calc R U . . . B2 B 0.1980(4) -0.0090(3) 0.5789(3) 0.0263(10) Uani 1 1 d . . . . . H2A H 0.1830 -0.0652 0.5745 0.032 Uiso 1 1 calc R U . . . B1 B 0.2019(5) 0.6154(4) 0.0291(3) 0.0331(12) Uani 1 1 d . . . . . H1A H 0.1862 0.6735 -0.0117 0.040 Uiso 1 1 calc R U . . . O4 O 0.6580(8) 0.0992(4) 0.0980(4) 0.114(3) Uani 1 1 d . . . . . H4 H 0.5920 0.1066 0.0778 0.171 Uiso 1 1 d R U . . . C39 C 0.6513(10) 0.0372(5) 0.1747(5) 0.084(3) Uani 1 1 d . . . . . H39A H 0.6500 -0.0182 0.1625 0.126 Uiso 1 1 d R U . . . H39B H 0.7214 0.0288 0.2074 0.126 Uiso 1 1 d R U . . . H39C H 0.5775 0.0577 0.2074 0.126 Uiso 1 1 d R U . . . C5 C 0.2659(6) 0.7534(5) 0.1959(5) 0.0628(18) Uani 1 1 d . . . . . H5A H 0.2335 0.8058 0.1528 0.094 Uiso 1 1 calc R U . . . H5B H 0.2008 0.7385 0.2365 0.094 Uiso 1 1 calc R U . . . H5C H 0.3018 0.7050 0.1687 0.094 Uiso 1 1 calc R U . . . O6 O 0.3374(9) -0.0061(6) 0.1253(5) 0.138(3) Uani 1 1 d . . . . . H6 H 0.3837 0.0227 0.1004 0.207 Uiso 1 1 d R U . . . C41 C 0.3023(11) -0.0011(9) 0.2121(7) 0.123(4) Uani 1 1 d . U . . . H41A H 0.2151 0.0226 0.2170 0.185 Uiso 1 1 d R U . . . H41B H 0.3439 0.0371 0.2283 0.185 Uiso 1 1 d R U . . . H41C H 0.3234 -0.0593 0.2495 0.185 Uiso 1 1 d R U . . . O8 O 0.9978(8) 0.1158(4) -0.0156(4) 0.110(2) Uani 1 1 d . . . . . H8A H 1.0549 0.0728 -0.0148 0.165 Uiso 1 1 d R U . . . H8B H 0.9392 0.0905 0.0039 0.165 Uiso 1 1 d R U . . . O9 O 0.8134(8) 0.0348(5) -0.0167(4) 0.132(3) Uani 1 1 d . . . . . H9A H 0.7679 0.0562 0.0228 0.198 Uiso 1 1 d R U . . . H9B H 0.7641 0.0225 -0.0487 0.198 Uiso 1 1 d R U . . . O5 O 0.4768(7) 0.1572(5) 0.8757(4) 0.107(2) Uani 1 1 d . . . . . H5D H 0.5319 0.1121 0.8787 0.161 Uiso 1 1 d R U . . . H5E H 0.4330 0.1694 0.8354 0.161 Uiso 1 1 d R U . . . O3 O 0.4478(8) 0.1323(5) 0.0401(5) 0.119(3) Uani 1 1 d . . . . . H3A H 0.4257 0.1605 -0.0106 0.178 Uiso 1 1 d R U . . . H3B H 0.4012 0.1524 0.0751 0.178 Uiso 1 1 d R U . . . O7 O 0.0423(6) 0.1545(4) 0.1352(4) 0.0913(18) Uani 1 1 d . . . . . H7A H 0.0107 0.1379 0.0991 0.137 Uiso 1 1 d R U . . . O2 O -0.0140(6) 0.4716(5) 0.4296(4) 0.112(2) Uani 1 1 d . . . . . H2B H 0.0000 0.4464 0.4702 0.169 Uiso 1 1 d R U . . . H2C H -0.0476 0.5271 0.4194 0.169 Uiso 1 1 d R U . . . C21 C 0.1122(15) 0.2010(10) 0.0976(10) 0.174(8) Uani 1 1 d . . . . . H21A H 0.1228 0.2004 0.0374 0.262 Uiso 1 1 d R U . . . H21B H 0.1901 0.1776 0.1236 0.262 Uiso 1 1 d R U . . . H21C H 0.0794 0.2610 0.1035 0.262 Uiso 1 1 d R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0101(2) 0.0149(3) 0.0185(3) -0.00288(19) 0.00255(19) -0.00512(19) Fe2 0.0144(3) 0.0122(3) 0.0313(3) -0.0016(2) 0.0062(2) -0.0046(2) Fe1 0.0177(3) 0.0512(4) 0.0133(3) -0.0090(3) 0.0035(2) -0.0210(3) N10 0.0139(15) 0.0166(15) 0.0185(16) -0.0032(12) 0.0015(12) -0.0060(12) N11 0.0144(15) 0.0183(16) 0.0161(15) -0.0037(12) 0.0008(12) -0.0060(13) N12 0.0175(16) 0.0151(15) 0.0182(16) -0.0038(12) -0.0005(13) -0.0043(13) N15 0.0108(15) 0.0201(16) 0.0247(17) -0.0022(13) 0.0040(13) -0.0049(13) N13 0.0133(16) 0.0225(17) 0.0286(18) -0.0083(14) 0.0051(13) -0.0075(13) N14 0.0141(16) 0.0220(17) 0.0272(18) -0.0083(14) 0.0069(13) -0.0084(13) N16 0.0101(15) 0.0239(17) 0.0251(18) -0.0040(14) 0.0017(13) -0.0044(13) N9 0.0168(17) 0.035(2) 0.0219(18) -0.0130(15) 0.0036(14) -0.0091(15) N17 0.0132(16) 0.0153(16) 0.0326(19) -0.0029(14) 0.0035(14) -0.0027(13) N20 0.0199(17) 0.0136(16) 0.033(2) 0.0009(14) 0.0042(14) -0.0062(13) N3 0.0191(17) 0.051(2) 0.0156(17) -0.0047(16) 0.0003(13) -0.0195(17) N25 0.0225(18) 0.0155(16) 0.036(2) -0.0060(15) 0.0059(15) -0.0063(14) N4 0.0221(18) 0.046(2) 0.0169(17) 0.0022(16) 0.0006(14) -0.0160(17) N5 0.0214(18) 0.058(3) 0.0160(17) -0.0097(17) 0.0039(14) -0.0228(18) N24 0.0136(16) 0.0133(15) 0.037(2) -0.0013(14) 0.0048(14) -0.0042(13) N21 0.0214(18) 0.0117(15) 0.036(2) -0.0005(14) 0.0047(15) -0.0042(13) N22 0.0231(18) 0.0177(17) 0.037(2) -0.0036(15) 0.0106(16) -0.0091(14) N23 0.0189(17) 0.0143(16) 0.039(2) -0.0024(15) 0.0075(15) -0.0058(13) C1 0.0135(18) 0.024(2) 0.0205(19) -0.0082(16) 0.0024(15) -0.0054(15) N1 0.0216(19) 0.068(3) 0.0158(17) -0.0109(18) 0.0055(14) -0.0266(19) N6 0.028(2) 0.059(3) 0.0155(17) -0.0088(17) 0.0048(15) -0.0264(19) N2 0.028(2) 0.077(3) 0.0093(16) -0.0035(18) 0.0025(14) -0.033(2) N7 0.0216(19) 0.045(2) 0.0239(19) -0.0026(17) 0.0033(15) -0.0173(17) C4 0.0190(19) 0.0173(18) 0.0161(18) -0.0036(14) 0.0010(15) -0.0072(15) C6 0.0151(18) 0.024(2) 0.0189(19) -0.0061(15) 0.0023(15) -0.0097(15) C8 0.020(2) 0.0172(19) 0.028(2) 0.0020(16) -0.0013(17) -0.0029(16) O1 0.064(3) 0.055(3) 0.045(2) -0.0014(19) -0.002(2) -0.020(2) C10 0.023(2) 0.020(2) 0.027(2) -0.0086(16) 0.0043(17) -0.0080(16) C12 0.0118(18) 0.024(2) 0.027(2) -0.0073(16) 0.0057(15) -0.0090(15) C14 0.0158(19) 0.020(2) 0.035(2) -0.0087(17) -0.0013(17) 0.0006(16) N18 0.025(2) 0.021(2) 0.064(3) -0.0076(19) 0.0103(19) 0.0010(16) C16 0.0150(19) 0.038(2) 0.021(2) -0.0129(18) 0.0060(16) -0.0131(17) C18 0.019(2) 0.024(2) 0.036(2) -0.0051(18) 0.0096(17) -0.0106(18) C20 0.025(2) 0.046(3) 0.018(2) -0.0082(19) 0.0055(17) -0.020(2) C22 0.0155(19) 0.0120(17) 0.029(2) -0.0040(15) 0.0025(16) -0.0005(15) C24 0.0170(19) 0.022(2) 0.030(2) -0.0067(17) 0.0098(16) -0.0030(16) C26 0.0135(19) 0.020(2) 0.036(2) -0.0012(17) 0.0044(17) -0.0021(15) C28 0.021(2) 0.060(3) 0.022(2) -0.018(2) 0.0064(17) -0.021(2) C30 0.028(2) 0.022(2) 0.026(2) -0.0078(17) 0.0067(17) -0.0075(17) C32 0.020(2) 0.045(3) 0.0163(19) -0.0075(18) -0.0006(16) -0.0134(19) C34 0.023(2) 0.021(2) 0.033(2) 0.0033(18) -0.0074(18) -0.0006(17) C36 0.031(2) 0.017(2) 0.038(3) -0.0022(18) 0.005(2) -0.0111(18) N19 0.062(3) 0.032(2) 0.042(3) -0.0038(19) -0.006(2) -0.020(2) N8 0.053(3) 0.064(3) 0.038(2) -0.030(2) 0.013(2) -0.034(3) C38 0.030(2) 0.0173(19) 0.026(2) -0.0020(16) 0.0043(17) -0.0103(17) C40 0.0124(19) 0.024(2) 0.035(2) -0.0066(18) -0.0040(17) 0.0010(16) C42 0.020(2) 0.022(2) 0.036(2) 0.0024(18) 0.0016(18) -0.0035(17) C43 0.022(2) 0.0174(19) 0.030(2) -0.0058(17) -0.0025(17) -0.0001(16) C11 0.023(2) 0.021(2) 0.044(3) -0.0013(19) 0.0080(19) -0.0119(17) C23 0.022(2) 0.027(2) 0.026(2) -0.0093(17) 0.0082(17) -0.0142(17) C3 0.024(2) 0.064(3) 0.027(2) -0.023(2) 0.0105(18) -0.028(2) C25 0.031(2) 0.046(3) 0.030(2) -0.010(2) 0.0060(19) -0.021(2) C13 0.029(2) 0.023(2) 0.030(2) -0.0038(17) 0.0078(18) -0.0157(18) C27 0.031(2) 0.069(4) 0.020(2) -0.019(2) 0.0069(18) -0.033(3) C7 0.022(2) 0.032(2) 0.035(2) -0.008(2) 0.0009(18) -0.0053(18) C29 0.031(2) 0.0107(18) 0.040(3) 0.0018(17) 0.011(2) -0.0001(17) C15 0.028(2) 0.033(3) 0.045(3) -0.001(2) 0.016(2) -0.014(2) C31 0.032(2) 0.023(2) 0.042(3) -0.0079(19) 0.017(2) -0.0117(19) C2 0.026(2) 0.029(2) 0.041(3) -0.011(2) 0.0032(19) -0.0101(19) C33 0.020(2) 0.022(2) 0.043(3) 0.0039(19) 0.0065(19) 0.0011(17) C17 0.022(2) 0.080(4) 0.020(2) -0.020(2) 0.0052(17) -0.029(2) C35 0.029(2) 0.046(3) 0.029(2) -0.001(2) 0.0026(19) -0.022(2) C9 0.030(3) 0.093(4) 0.013(2) -0.005(2) 0.0014(18) -0.037(3) C37 0.032(3) 0.060(3) 0.024(2) -0.013(2) 0.0090(19) -0.030(2) C19 0.029(3) 0.104(5) 0.017(2) -0.020(3) 0.0032(18) -0.037(3) B2 0.022(2) 0.015(2) 0.043(3) -0.007(2) 0.007(2) -0.0091(18) B1 0.028(3) 0.059(4) 0.015(2) 0.002(2) 0.0023(19) -0.025(3) O4 0.203(8) 0.101(5) 0.060(3) 0.027(3) -0.059(4) -0.099(5) C39 0.147(8) 0.063(5) 0.054(4) 0.009(3) -0.034(5) -0.054(5) C5 0.059(4) 0.075(5) 0.060(4) -0.016(4) -0.016(3) -0.019(4) O6 0.187(9) 0.146(7) 0.103(6) -0.043(5) -0.047(6) -0.048(6) C41 0.118(8) 0.170(11) 0.098(7) -0.059(7) 0.009(6) -0.043(8) O8 0.170(7) 0.063(4) 0.102(5) -0.003(3) -0.026(5) -0.045(4) O9 0.187(8) 0.151(7) 0.073(4) 0.001(4) -0.040(5) -0.080(6) O5 0.123(6) 0.137(6) 0.083(4) -0.031(4) -0.016(4) -0.058(5) O3 0.154(7) 0.098(5) 0.105(5) -0.035(4) -0.023(5) -0.015(5) O7 0.083(4) 0.105(5) 0.088(4) -0.034(4) 0.026(3) -0.027(4) O2 0.105(5) 0.128(6) 0.087(5) -0.009(4) 0.005(4) -0.017(4) C21 0.216(16) 0.200(15) 0.190(14) -0.121(12) 0.095(13) -0.164(14) 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' Co Co 0.3494 0.9721 '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' 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' 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 N11 Co1 N10 73.48(12) . . ? N11 Co1 N15 82.19(12) . . ? N11 Co1 N13 83.35(12) . . ? N15 Co1 N10 114.80(13) . . ? N15 Co1 N13 81.87(13) . . ? N13 Co1 N10 148.55(13) . . ? N9 Co1 N10 80.58(13) . . ? N9 Co1 N11 103.80(13) . . ? N9 Co1 N15 164.61(13) . . ? N9 Co1 N13 84.74(13) . . ? N17 Co1 N10 91.14(12) . . ? N17 Co1 N11 156.27(14) . . ? N17 Co1 N15 88.35(13) . . ? N17 Co1 N13 116.90(13) . . ? N17 Co1 N9 90.97(14) . . ? N20 Fe2 N24 88.72(15) . . ? N20 Fe2 N22 88.50(14) . . ? N22 Fe2 N24 88.98(15) . . ? C18 Fe2 N20 178.24(16) . . ? C18 Fe2 N24 90.88(17) . . ? C18 Fe2 N22 93.21(16) . . ? C22 Fe2 N20 91.56(15) . . ? C22 Fe2 N24 92.45(16) . . ? C22 Fe2 N22 178.57(17) . . ? C22 Fe2 C18 86.74(16) . . ? C22 Fe2 C36 86.80(18) . . ? C36 Fe2 N20 92.59(18) . . ? C36 Fe2 N24 178.50(16) . . ? C36 Fe2 N22 91.77(18) . . ? C36 Fe2 C18 87.8(2) . . ? N5 Fe1 N3 87.02(16) . . ? N5 Fe1 N1 89.15(15) . . ? N1 Fe1 N3 89.21(17) . . ? C16 Fe1 N3 96.13(16) . . ? C16 Fe1 N5 88.38(16) . . ? C16 Fe1 N1 173.99(17) . . ? C16 Fe1 C32 89.41(17) . . ? C16 Fe1 C27 84.93(19) . . ? C32 Fe1 N3 88.86(17) . . ? C32 Fe1 N5 175.10(18) . . ? C32 Fe1 N1 93.46(16) . . ? C27 Fe1 N3 177.00(16) . . ? C27 Fe1 N5 95.82(18) . . ? C27 Fe1 N1 89.87(19) . . ? C27 Fe1 C32 88.34(19) . . ? N12 N10 Co1 109.1(2) . . ? C1 N10 Co1 134.2(3) . . ? C1 N10 N12 104.8(3) . . ? C4 N11 Co1 117.2(2) . . ? C4 N11 C6 119.1(3) . . ? C6 N11 Co1 123.2(3) . . ? N10 N12 C4 117.6(3) . . ? C43 N12 N10 111.4(3) . . ? C43 N12 C4 130.9(3) . . ? N16 N15 Co1 119.4(2) . . ? C8 N15 Co1 135.6(3) . . ? C8 N15 N16 105.0(3) . . ? N14 N13 Co1 119.1(3) . . ? C10 N13 Co1 136.1(3) . . ? C10 N13 N14 104.8(3) . . ? N13 N14 C12 119.2(3) . . ? C24 N14 N13 111.6(3) . . ? C24 N14 C12 129.1(3) . . ? N15 N16 C12 119.6(3) . . ? C40 N16 N15 111.4(3) . . ? C40 N16 C12 128.8(3) . . ? C16 N9 Co1 171.9(3) . . ? C22 N17 Co1 170.8(3) . . ? N21 N20 Fe2 119.3(3) . . ? C42 N20 Fe2 133.2(3) . . ? C42 N20 N21 107.2(3) . . ? N4 N3 Fe1 119.5(3) . . ? C20 N3 Fe1 133.5(3) . . ? C20 N3 N4 106.8(4) . . ? N24 N25 B2 118.4(4) . . ? C2 N25 N24 109.2(4) . . ? C2 N25 B2 131.9(4) . . ? N3 N4 B1 117.9(4) . . ? C35 N4 N3 110.0(4) . . ? C35 N4 B1 132.1(4) . . ? N6 N5 Fe1 118.9(3) . . ? C28 N5 Fe1 133.7(4) . . ? C28 N5 N6 107.2(4) . . ? N25 N24 Fe2 119.0(3) . . ? C26 N24 Fe2 134.1(3) . . ? C26 N24 N25 106.8(4) . . ? N20 N21 B2 118.9(3) . . ? C29 N21 N20 108.7(4) . . ? C29 N21 B2 132.4(4) . . ? N23 N22 Fe2 119.1(3) . . ? C31 N22 Fe2 133.1(3) . . ? C31 N22 N23 107.5(3) . . ? N22 N23 B2 118.6(3) . . ? C11 N23 N22 109.0(4) . . ? C11 N23 B2 132.2(4) . . ? N10 C1 H1 124.4 . . ? N10 C1 C14 111.2(4) . . ? C14 C1 H1 124.4 . . ? N2 N1 Fe1 120.0(3) . . ? C17 N1 Fe1 132.8(4) . . ? C17 N1 N2 107.2(4) . . ? N5 N6 B1 119.2(4) . . ? C37 N6 N5 108.7(4) . . ? C37 N6 B1 132.0(5) . . ? N1 N2 B1 118.2(3) . . ? C9 N2 N1 109.3(4) . . ? C9 N2 B1 132.4(5) . . ? N11 C4 N12 113.5(3) . . ? N11 C4 C38 123.1(4) . . ? C38 C4 N12 123.4(4) . . ? N11 C6 C12 115.1(3) . . ? N11 C6 C23 122.0(4) . . ? C23 C6 C12 122.8(4) . . ? N15 C8 H8 124.6 . . ? N15 C8 C34 110.8(4) . . ? C34 C8 H8 124.6 . . ? C5 O1 H1B 116.8 . . ? N13 C10 H10 124.4 . . ? N13 C10 C30 111.2(4) . . ? C30 C10 H10 124.4 . . ? N14 C12 N16 108.9(3) . . ? N14 C12 C6 110.8(3) . . ? N14 C12 H12 108.4 . . ? N16 C12 C6 112.0(3) . . ? N16 C12 H12 108.4 . . ? C6 C12 H12 108.4 . . ? C1 C14 H14 127.3 . . ? C43 C14 C1 105.4(4) . . ? C43 C14 H14 127.3 . . ? N9 C16 Fe1 171.2(4) . . ? N18 C18 Fe2 177.4(4) . . ? N3 C20 H20 125.1 . . ? N3 C20 C25 109.9(4) . . ? C25 C20 H20 125.1 . . ? N17 C22 Fe2 179.5(4) . . ? N14 C24 H24 126.5 . . ? N14 C24 C30 107.0(4) . . ? C30 C24 H24 126.5 . . ? N24 C26 H26 124.8 . . ? N24 C26 C7 110.4(4) . . ? C7 C26 H26 124.8 . . ? N5 C28 H28 125.0 . . ? N5 C28 C3 110.0(5) . . ? C3 C28 H28 125.0 . . ? C10 C30 H30 127.3 . . ? C24 C30 C10 105.4(4) . . ? C24 C30 H30 127.3 . . ? N7 C32 Fe1 176.9(4) . . ? C8 C34 H34 127.4 . . ? C40 C34 C8 105.3(4) . . ? C40 C34 H34 127.4 . . ? N19 C36 Fe2 179.3(4) . . ? C4 C38 H38 121.6 . . ? C13 C38 C4 116.7(4) . . ? C13 C38 H38 121.6 . . ? N16 C40 C34 107.5(4) . . ? N16 C40 H40 126.3 . . ? C34 C40 H40 126.3 . . ? N20 C42 H42 125.1 . . ? N20 C42 C33 109.9(4) . . ? C33 C42 H42 125.1 . . ? N12 C43 C14 107.2(4) . . ? N12 C43 H43 126.4 . . ? C14 C43 H43 126.4 . . ? N23 C11 H11 125.5 . . ? N23 C11 C15 108.9(4) . . ? C15 C11 H11 125.5 . . ? C6 C23 H23 121.0 . . ? C6 C23 C13 117.9(4) . . ? C13 C23 H23 121.0 . . ? C28 C3 H3 127.4 . . ? C37 C3 C28 105.2(4) . . ? C37 C3 H3 127.4 . . ? C20 C25 H25 127.4 . . ? C35 C25 C20 105.2(4) . . ? C35 C25 H25 127.4 . . ? C38 C13 C23 121.1(4) . . ? C38 C13 H13 119.5 . . ? C23 C13 H13 119.5 . . ? N8 C27 Fe1 178.4(4) . . ? C26 C7 H7 127.5 . . ? C2 C7 C26 105.1(4) . . ? C2 C7 H7 127.5 . . ? N21 C29 H29 125.5 . . ? N21 C29 C33 109.1(4) . . ? C33 C29 H29 125.5 . . ? C11 C15 H15 127.6 . . ? C11 C15 C31 104.8(4) . . ? C31 C15 H15 127.6 . . ? N22 C31 C15 109.8(4) . . ? N22 C31 H31 125.1 . . ? C15 C31 H31 125.1 . . ? N25 C2 C7 108.5(4) . . ? N25 C2 H2 125.7 . . ? C7 C2 H2 125.7 . . ? C42 C33 H33 127.4 . . ? C29 C33 C42 105.1(4) . . ? C29 C33 H33 127.4 . . ? N1 C17 H17 125.2 . . ? N1 C17 C19 109.6(5) . . ? C19 C17 H17 125.2 . . ? N4 C35 C25 108.1(5) . . ? N4 C35 H35 126.0 . . ? C25 C35 H35 126.0 . . ? N2 C9 H9 125.8 . . ? N2 C9 C19 108.3(5) . . ? C19 C9 H9 125.8 . . ? N6 C37 C3 108.9(5) . . ? N6 C37 H37 125.5 . . ? C3 C37 H37 125.5 . . ? C17 C19 H19 127.2 . . ? C9 C19 C17 105.5(4) . . ? C9 C19 H19 127.2 . . ? N25 B2 H2A 111.7 . . ? N21 B2 N25 106.2(3) . . ? N21 B2 N23 107.8(4) . . ? N21 B2 H2A 111.7 . . ? N23 B2 N25 107.4(3) . . ? N23 B2 H2A 111.7 . . ? N4 B1 H1A 111.7 . . ? N6 B1 N4 106.7(4) . . ? N6 B1 H1A 111.7 . . ? N2 B1 N4 107.1(4) . . ? N2 B1 N6 107.7(5) . . ? N2 B1 H1A 111.7 . . ? C39 O4 H4 103.1 . . ? O4 C39 H39A 109.3 . . ? O4 C39 H39B 109.9 . . ? O4 C39 H39C 109.3 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? O1 C5 H5A 109.5 . . ? O1 C5 H5B 109.5 . . ? O1 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C41 O6 H6 116.7 . . ? O6 C41 H41A 109.1 . . ? O6 C41 H41B 109.6 . . ? O6 C41 H41C 109.7 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? H8A O8 H8B 100.5 . . ? H9A O9 H9B 106.6 . . ? H5D O5 H5E 115.3 . . ? H3A O3 H3B 109.9 . . ? C21 O7 H7A 109.8 . . ? H2B O2 H2C 123.0 . . ? O7 C21 H21A 110.5 . . ? O7 C21 H21B 108.2 . . ? O7 C21 H21C 109.8 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N10 2.187(3) . ? Co1 N11 2.120(3) . ? Co1 N15 2.143(3) . ? Co1 N13 2.162(3) . ? Co1 N9 2.084(4) . ? Co1 N17 2.045(3) . ? Fe2 N20 1.959(3) . ? Fe2 N24 1.983(4) . ? Fe2 N22 1.983(3) . ? Fe2 C18 1.923(4) . ? Fe2 C22 1.905(4) . ? Fe2 C36 1.914(5) . ? Fe1 N3 1.986(4) . ? Fe1 N5 1.971(4) . ? Fe1 N1 1.973(4) . ? Fe1 C16 1.904(4) . ? Fe1 C32 1.935(4) . ? Fe1 C27 1.915(6) . ? N10 N12 1.371(4) . ? N10 C1 1.327(5) . ? N11 C4 1.326(5) . ? N11 C6 1.348(5) . ? N12 C4 1.401(5) . ? N12 C43 1.354(5) . ? N15 N16 1.357(4) . ? N15 C8 1.342(5) . ? N13 N14 1.365(5) . ? N13 C10 1.333(5) . ? N14 C12 1.454(5) . ? N14 C24 1.351(5) . ? N16 C12 1.461(5) . ? N16 C40 1.351(5) . ? N9 C16 1.159(6) . ? N17 C22 1.147(5) . ? N20 N21 1.361(5) . ? N20 C42 1.335(6) . ? N3 N4 1.363(5) . ? N3 C20 1.332(6) . ? N25 N24 1.365(5) . ? N25 C2 1.346(6) . ? N25 B2 1.548(6) . ? N4 C35 1.333(7) . ? N4 B1 1.550(6) . ? N5 N6 1.368(6) . ? N5 C28 1.341(6) . ? N24 C26 1.339(6) . ? N21 C29 1.347(5) . ? N21 B2 1.533(6) . ? N22 N23 1.363(5) . ? N22 C31 1.336(6) . ? N23 C11 1.345(5) . ? N23 B2 1.535(6) . ? C1 H1 0.9500 . ? C1 C14 1.408(6) . ? N1 N2 1.361(6) . ? N1 C17 1.340(6) . ? N6 C37 1.344(6) . ? N6 B1 1.535(7) . ? N2 C9 1.349(6) . ? N2 B1 1.533(7) . ? N7 C32 1.149(6) . ? C4 C38 1.396(5) . ? C6 C12 1.513(6) . ? C6 C23 1.379(5) . ? C8 H8 0.9500 . ? C8 C34 1.400(6) . ? O1 H1B 0.7533 . ? O1 C5 1.437(7) . ? C10 H10 0.9500 . ? C10 C30 1.398(6) . ? C12 H12 1.0000 . ? C14 H14 0.9500 . ? C14 C43 1.364(6) . ? N18 C18 1.159(6) . ? C20 H20 0.9500 . ? C20 C25 1.391(7) . ? C24 H24 0.9500 . ? C24 C30 1.370(6) . ? C26 H26 0.9500 . ? C26 C7 1.383(7) . ? C28 H28 0.9500 . ? C28 C3 1.382(7) . ? C30 H30 0.9500 . ? C34 H34 0.9500 . ? C34 C40 1.367(6) . ? C36 N19 1.144(7) . ? N8 C27 1.148(7) . ? C38 H38 0.9500 . ? C38 C13 1.382(6) . ? C40 H40 0.9500 . ? C42 H42 0.9500 . ? C42 C33 1.389(6) . ? C43 H43 0.9500 . ? C11 H11 0.9500 . ? C11 C15 1.382(7) . ? C23 H23 0.9500 . ? C23 C13 1.384(6) . ? C3 H3 0.9500 . ? C3 C37 1.381(8) . ? C25 H25 0.9500 . ? C25 C35 1.384(6) . ? C13 H13 0.9500 . ? C7 H7 0.9500 . ? C7 C2 1.382(7) . ? C29 H29 0.9500 . ? C29 C33 1.366(7) . ? C15 H15 0.9500 . ? C15 C31 1.399(6) . ? C31 H31 0.9500 . ? C2 H2 0.9500 . ? C33 H33 0.9500 . ? C17 H17 0.9500 . ? C17 C19 1.391(7) . ? C35 H35 0.9500 . ? C9 H9 0.9500 . ? C9 C19 1.376(9) . ? C37 H37 0.9500 . ? C19 H19 0.9500 . ? B2 H2A 1.0000 . ? B1 H1A 1.0000 . ? O4 H4 0.8316 . ? O4 C39 1.408(8) . ? C39 H39A 0.9801 . ? C39 H39B 0.9801 . ? C39 H39C 0.9798 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? O6 H6 0.8095 . ? O6 C41 1.448(12) . ? C41 H41A 0.9800 . ? C41 H41B 0.9799 . ? C41 H41C 0.9801 . ? O8 H8A 0.8270 . ? O8 H8B 0.8699 . ? O9 H9A 0.8700 . ? O9 H9B 0.9043 . ? O5 H5D 0.8342 . ? O5 H5E 0.8280 . ? O3 H3A 0.8699 . ? O3 H3B 0.8101 . ? O7 H7A 0.8577 . ? O7 C21 1.255(12) . ? O2 H2B 0.6984 . ? O2 H2C 0.8703 . ? C21 H21A 0.9802 . ? C21 H21B 0.9799 . ? C21 H21C 0.9800 . ? 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 Co1 N10 N12 C4 -29.2(4) . . . . ? Co1 N10 N12 C43 148.5(3) . . . . ? Co1 N10 C1 C14 -136.9(3) . . . . ? Co1 N11 C4 N12 13.1(4) . . . . ? Co1 N11 C4 C38 -167.9(3) . . . . ? Co1 N11 C6 C12 -9.9(5) . . . . ? Co1 N11 C6 C23 168.3(3) . . . . ? Co1 N15 N16 C12 -4.6(5) . . . . ? Co1 N15 N16 C40 -179.2(3) . . . . ? Co1 N15 C8 C34 179.5(3) . . . . ? Co1 N13 N14 C12 -5.2(5) . . . . ? Co1 N13 N14 C24 179.2(3) . . . . ? Co1 N13 C10 C30 -178.7(3) . . . . ? Fe2 N20 N21 C29 174.5(3) . . . . ? Fe2 N20 N21 B2 -5.1(5) . . . . ? Fe2 N20 C42 C33 -173.9(3) . . . . ? Fe2 N24 C26 C7 176.4(3) . . . . ? Fe2 N22 N23 C11 173.3(3) . . . . ? Fe2 N22 N23 B2 -2.5(5) . . . . ? Fe2 N22 C31 C15 -172.6(4) . . . . ? Fe1 N3 N4 C35 175.2(3) . . . . ? Fe1 N3 N4 B1 -7.4(5) . . . . ? Fe1 N3 C20 C25 -174.1(3) . . . . ? Fe1 N5 N6 C37 175.6(3) . . . . ? Fe1 N5 N6 B1 -2.0(5) . . . . ? Fe1 N5 C28 C3 -174.2(3) . . . . ? Fe1 N1 N2 C9 177.1(3) . . . . ? Fe1 N1 N2 B1 -2.8(5) . . . . ? Fe1 N1 C17 C19 -176.2(3) . . . . ? N10 N12 C4 N11 12.0(5) . . . . ? N10 N12 C4 C38 -166.9(4) . . . . ? N10 N12 C43 C14 0.4(5) . . . . ? N10 C1 C14 C43 0.2(5) . . . . ? N11 C4 C38 C13 -2.1(6) . . . . ? N11 C6 C12 N14 67.5(4) . . . . ? N11 C6 C12 N16 -54.2(4) . . . . ? N11 C6 C23 C13 0.4(6) . . . . ? N12 N10 C1 C14 0.0(4) . . . . ? N12 C4 C38 C13 176.8(4) . . . . ? N15 N16 C12 N14 -59.6(4) . . . . ? N15 N16 C12 C6 63.2(4) . . . . ? N15 N16 C40 C34 -0.5(5) . . . . ? N15 C8 C34 C40 -0.6(5) . . . . ? N13 N14 C12 N16 65.2(4) . . . . ? N13 N14 C12 C6 -58.4(4) . . . . ? N13 N14 C24 C30 -0.5(5) . . . . ? N13 C10 C30 C24 0.0(5) . . . . ? N14 N13 C10 C30 -0.3(5) . . . . ? N14 C24 C30 C10 0.3(5) . . . . ? N16 N15 C8 C34 0.3(5) . . . . ? N20 N21 C29 C33 0.5(5) . . . . ? N20 N21 B2 N25 61.0(5) . . . . ? N20 N21 B2 N23 -53.9(5) . . . . ? N20 C42 C33 C29 0.8(5) . . . . ? N3 N4 C35 C25 0.0(5) . . . . ? N3 N4 B1 N6 -52.9(5) . . . . ? N3 N4 B1 N2 62.1(5) . . . . ? N3 C20 C25 C35 -0.5(5) . . . . ? N25 N24 C26 C7 -0.2(4) . . . . ? N4 N3 C20 C25 0.6(5) . . . . ? N5 N6 C37 C3 -0.7(5) . . . . ? N5 N6 B1 N4 58.9(6) . . . . ? N5 N6 B1 N2 -55.7(5) . . . . ? N5 C28 C3 C37 -0.1(5) . . . . ? N24 N25 C2 C7 -0.4(5) . . . . ? N24 N25 B2 N21 -55.6(5) . . . . ? N24 N25 B2 N23 59.6(5) . . . . ? N24 C26 C7 C2 0.0(5) . . . . ? N21 N20 C42 C33 -0.5(5) . . . . ? N21 C29 C33 C42 -0.7(5) . . . . ? N22 N23 C11 C15 1.0(5) . . . . ? N22 N23 B2 N25 -56.0(5) . . . . ? N22 N23 B2 N21 58.0(5) . . . . ? N23 N22 C31 C15 0.4(6) . . . . ? N23 C11 C15 C31 -0.7(6) . . . . ? C1 N10 N12 C4 -178.0(3) . . . . ? C1 N10 N12 C43 -0.3(4) . . . . ? C1 C14 C43 N12 -0.4(5) . . . . ? N1 N2 C9 C19 -0.6(5) . . . . ? N1 N2 B1 N4 -56.1(5) . . . . ? N1 N2 B1 N6 58.3(5) . . . . ? N1 C17 C19 C9 -0.5(6) . . . . ? N6 N5 C28 C3 -0.3(5) . . . . ? N2 N1 C17 C19 0.1(5) . . . . ? N2 C9 C19 C17 0.6(6) . . . . ? C4 N11 C6 C12 178.5(3) . . . . ? C4 N11 C6 C23 -3.3(6) . . . . ? C4 N12 C43 C14 177.7(4) . . . . ? C4 C38 C13 C23 -0.9(7) . . . . ? C6 N11 C4 N12 -174.8(3) . . . . ? C6 N11 C4 C38 4.1(6) . . . . ? C6 C23 C13 C38 1.6(7) . . . . ? C8 N15 N16 C12 174.8(3) . . . . ? C8 N15 N16 C40 0.2(4) . . . . ? C8 C34 C40 N16 0.7(5) . . . . ? C10 N13 N14 C12 176.1(3) . . . . ? C10 N13 N14 C24 0.5(5) . . . . ? C12 N14 C24 C30 -175.5(4) . . . . ? C12 N16 C40 C34 -174.6(4) . . . . ? C12 C6 C23 C13 178.5(4) . . . . ? C20 N3 N4 C35 -0.3(5) . . . . ? C20 N3 N4 B1 177.1(4) . . . . ? C20 C25 C35 N4 0.3(5) . . . . ? C24 N14 C12 N16 -120.1(4) . . . . ? C24 N14 C12 C6 116.3(4) . . . . ? C26 C7 C2 N25 0.3(5) . . . . ? C28 N5 N6 C37 0.6(5) . . . . ? C28 N5 N6 B1 -176.9(4) . . . . ? C28 C3 C37 N6 0.5(5) . . . . ? C40 N16 C12 N14 114.0(4) . . . . ? C40 N16 C12 C6 -123.2(4) . . . . ? C42 N20 N21 C29 0.0(5) . . . . ? C42 N20 N21 B2 -179.6(4) . . . . ? C43 N12 C4 N11 -165.2(4) . . . . ? C43 N12 C4 C38 15.9(7) . . . . ? C11 N23 B2 N25 129.2(5) . . . . ? C11 N23 B2 N21 -116.7(5) . . . . ? C11 C15 C31 N22 0.1(6) . . . . ? C23 C6 C12 N14 -110.7(4) . . . . ? C23 C6 C12 N16 127.5(4) . . . . ? C29 N21 B2 N25 -118.5(5) . . . . ? C29 N21 B2 N23 126.6(5) . . . . ? C31 N22 N23 C11 -0.9(5) . . . . ? C31 N22 N23 B2 -176.8(4) . . . . ? C2 N25 N24 Fe2 -176.9(3) . . . . ? C2 N25 N24 C26 0.4(4) . . . . ? C2 N25 B2 N21 116.3(5) . . . . ? C2 N25 B2 N23 -128.5(5) . . . . ? C17 N1 N2 C9 0.3(5) . . . . ? C17 N1 N2 B1 -179.6(4) . . . . ? C35 N4 B1 N6 123.8(5) . . . . ? C35 N4 B1 N2 -121.1(5) . . . . ? C9 N2 B1 N4 123.9(5) . . . . ? C9 N2 B1 N6 -121.7(5) . . . . ? C37 N6 B1 N4 -117.9(5) . . . . ? C37 N6 B1 N2 127.4(5) . . . . ? B2 N25 N24 Fe2 -3.2(5) . . . . ? B2 N25 N24 C26 174.0(3) . . . . ? B2 N25 C2 C7 -172.9(4) . . . . ? B2 N21 C29 C33 180.0(5) . . . . ? B2 N23 C11 C15 176.1(5) . . . . ? B1 N4 C35 C25 -177.0(4) . . . . ? B1 N6 C37 C3 176.4(5) . . . . ? B1 N2 C9 C19 179.3(5) . . . . ?