#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:43:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346871.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_4346871
loop_
_publ_author_name
'Zheng, Chunyang'
'Xu, Juping'
'Yang, Zhixin'
'Tao, Jun'
'Li, Dongfeng'
_publ_section_title
;
 Factors Impacting Electron Transfer in Cyano-Bridged {Fe2Co2} Clusters.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9687
_journal_page_last               9689
_journal_paper_doi               10.1021/acs.inorgchem.5b02272
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C82 H72 B2 Co2 F12 Fe2 N26 O16 P2'
_chemical_formula_weight         2218.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.056(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0262(16)
_cell_length_b                   13.4105(15)
_cell_length_c                   24.850(3)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.28
_cell_volume                     4835.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38283
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+2.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                6084
_reflns_number_total             8989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02272_si_002.cif
_cod_data_source_block           1@296K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4346871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe1 Fe 0.36595(4) 1.04027(4) 0.87854(2) 0.03232(16) Uani 1 1 d .
Co1 Co 0.32199(4) 0.83165(4) 1.03589(2) 0.03882(17) Uani 1 1 d .
B1 B 0.2301(4) 1.2219(4) 0.8577(2) 0.0462(12) Uani 1 1 d .
N1 N 0.3581(2) 0.8737(2) 0.96187(14) 0.0426(8) Uani 1 1 d .
N2 N 0.5740(2) 1.0701(3) 0.92108(14) 0.0439(8) Uani 1 1 d .
N3 N 0.3989(3) 0.8881(4) 0.79384(18) 0.0757(13) Uani 1 1 d .
N4 N 0.2307(2) 1.0345(2) 0.85018(13) 0.0393(8) Uani 1 1 d .
N5 N 0.1802(2) 1.1203(3) 0.84250(13) 0.0446(8) Uani 1 1 d .
N6 N 0.3495(2) 1.1368(2) 0.93437(12) 0.0383(8) Uani 1 1 d .
N7 N 0.2868(2) 1.2125(2) 0.91932(13) 0.0444(8) Uani 1 1 d .
N8 N 0.3649(2) 1.1524(2) 0.82757(13) 0.0378(8) Uani 1 1 d .
N9 N 0.3019(2) 1.2268(2) 0.82232(13) 0.0427(8) Uani 1 1 d .
N10 N 0.4100(2) 0.7070(2) 1.05598(14) 0.0439(8) Uani 1 1 d .
N11 N 0.3049(2) 0.7854(3) 1.11508(14) 0.0485(9) Uani 1 1 d .
N12 N 0.2079(2) 0.7524(2) 0.98297(13) 0.0417(8) Uani 1 1 d .
N13 N 0.2156(2) 0.9384(2) 1.01613(14) 0.0422(8) Uani 1 1 d .
O1 O 0.6596(4) 0.4523(4) 1.0869(2) 0.129(2) Uani 1 1 d .
O2 O 0.6204(4) 0.4569(4) 1.1661(2) 0.135(2) Uani 1 1 d .
O3 O 0.3315(5) 0.5984(4) 1.2935(2) 0.141(2) Uani 1 1 d .
O4 O 0.2039(4) 0.6906(4) 1.27985(18) 0.122(2) Uani 1 1 d .
O5 O -0.0447(3) 0.6923(3) 0.81087(16) 0.0920(13) Uani 1 1 d .
O6 O 0.0087(3) 0.5406(3) 0.83854(15) 0.0738(10) Uani 1 1 d .
O7 O -0.0484(3) 1.1424(3) 0.9089(2) 0.1049(16) Uani 1 1 d .
O8 O 0.0361(3) 1.2470(3) 0.96951(17) 0.0786(11) Uani 1 1 d .
C1 C 0.3644(3) 0.9326(3) 0.92967(16) 0.0360(9) Uani 1 1 d .
C2 C 0.4969(3) 1.0522(3) 0.90532(15) 0.0366(9) Uani 1 1 d .
C3 C 0.3854(3) 0.9444(3) 0.82532(17) 0.0451(10) Uani 1 1 d .
C4 C 0.1722(3) 0.9590(4) 0.83299(17) 0.0494(11) Uani 1 1 d .
H4 H 0.1887 0.8920 0.8336 0.059 Uiso 1 1 calc R
C5 C 0.0833(3) 0.9954(5) 0.8141(2) 0.0646(14) Uani 1 1 d .
H5 H 0.0297 0.9590 0.7998 0.077 Uiso 1 1 calc R
C6 C 0.0915(3) 1.0962(4) 0.82088(19) 0.0582(13) Uani 1 1 d .
H6 H 0.0430 1.1413 0.8119 0.070 Uiso 1 1 calc R
C7 C 0.3883(3) 1.1463(3) 0.98882(16) 0.0473(11) Uani 1 1 d .
H7 H 0.4336 1.1047 1.0099 0.057 Uiso 1 1 calc R
C8 C 0.3504(4) 1.2280(3) 1.00914(19) 0.0577(12) Uani 1 1 d .
H8 H 0.3649 1.2514 1.0456 0.069 Uiso 1 1 calc R
C9 C 0.2872(3) 1.2669(3) 0.96407(18) 0.0522(11) Uani 1 1 d .
H9 H 0.2504 1.3224 0.9647 0.063 Uiso 1 1 calc R
C10 C 0.4168(3) 1.1736(3) 0.79283(16) 0.0466(10) Uani 1 1 d .
H10 H 0.4659 1.1351 0.7884 0.056 Uiso 1 1 calc R
C11 C 0.3869(3) 1.2603(3) 0.76458(18) 0.0542(12) Uani 1 1 d .
H11 H 0.4108 1.2911 0.7379 0.065 Uiso 1 1 calc R
C12 C 0.3148(3) 1.2919(3) 0.78388(18) 0.0525(11) Uani 1 1 d .
H12 H 0.2802 1.3491 0.7724 0.063 Uiso 1 1 calc R
C13 C 0.1623(4) 1.3144(4) 0.8479(2) 0.0690(15) Uani 1 1 d .
H13A H 0.1975 1.3749 0.8553 0.103 Uiso 1 1 calc R
H13B H 0.1228 1.3099 0.8726 0.103 Uiso 1 1 calc R
H13C H 0.1256 1.3144 0.8100 0.103 Uiso 1 1 calc R
C14 C 0.4627(3) 0.6732(3) 1.02464(19) 0.0502(11) Uani 1 1 d .
H14 H 0.4546 0.6994 0.9890 0.060 Uiso 1 1 calc R
C15 C 0.5288(3) 0.6008(3) 1.0427(2) 0.0544(12) Uani 1 1 d .
H15 H 0.5653 0.5793 1.0200 0.065 Uiso 1 1 calc R
C16 C 0.5396(4) 0.5616(3) 1.0945(2) 0.0582(13) Uani 1 1 d .
C17 C 0.4848(4) 0.5929(3) 1.1271(2) 0.0601(13) Uani 1 1 d .
H17 H 0.4910 0.5655 1.1623 0.072 Uiso 1 1 calc R
C18 C 0.4190(3) 0.6673(3) 1.10681(18) 0.0490(11) Uani 1 1 d .
C19 C 0.3572(3) 0.7075(3) 1.13870(18) 0.0501(11) Uani 1 1 d .
C20 C 0.3504(4) 0.6679(4) 1.18906(19) 0.0631(14) Uani 1 1 d .
H20 H 0.3872 0.6142 1.2047 0.076 Uiso 1 1 calc R
C21 C 0.2901(4) 0.7072(4) 1.2157(2) 0.0694(15) Uani 1 1 d .
C22 C 0.2385(4) 0.7890(5) 1.1927(2) 0.0764(17) Uani 1 1 d .
H22 H 0.1979 0.8187 1.2104 0.092 Uiso 1 1 calc R
C23 C 0.2488(3) 0.8263(4) 1.1420(2) 0.0635(14) Uani 1 1 d .
H23 H 0.2149 0.8822 1.1266 0.076 Uiso 1 1 calc R
C24 C 0.6133(5) 0.4832(5) 1.1147(3) 0.0844(19) Uani 1 1 d .
C25 C 0.6894(8) 0.3823(8) 1.1895(3) 0.183(5) Uani 1 1 d .
H25A H 0.6711 0.3192 1.1718 0.275 Uiso 1 1 calc R
H25B H 0.6953 0.3763 1.2288 0.275 Uiso 1 1 calc R
H25C H 0.7475 0.4018 1.1836 0.275 Uiso 1 1 calc R
C26 C 0.2788(6) 0.6593(6) 1.2673(3) 0.092(2) Uani 1 1 d .
C27 C 0.1815(9) 0.6494(8) 1.3290(3) 0.187(5) Uani 1 1 d .
H27A H 0.1581 0.5829 1.3211 0.280 Uiso 1 1 calc R
H27B H 0.1357 0.6903 1.3388 0.280 Uiso 1 1 calc R
H27C H 0.2360 0.6478 1.3594 0.280 Uiso 1 1 calc R
C28 C 0.2083(3) 0.6575(3) 0.96850(19) 0.0520(11) Uani 1 1 d .
H28 H 0.2552 0.6167 0.9888 0.062 Uiso 1 1 calc R
C29 C 0.1426(3) 0.6160(3) 0.92460(19) 0.0535(11) Uani 1 1 d .
H29 H 0.1449 0.5486 0.9161 0.064 Uiso 1 1 calc R
C30 C 0.0748(3) 0.6752(3) 0.89410(18) 0.0483(10) Uani 1 1 d .
C31 C 0.0716(3) 0.7745(3) 0.90918(17) 0.0464(10) Uani 1 1 d .
H31 H 0.0249 0.8159 0.8894 0.056 Uiso 1 1 calc R
C32 C 0.1386(3) 0.8111(3) 0.95395(16) 0.0389(9) Uani 1 1 d .
C33 C 0.1421(3) 0.9153(3) 0.97381(16) 0.0379(9) Uani 1 1 d .
C34 C 0.0761(3) 0.9868(3) 0.95146(17) 0.0420(9) Uani 1 1 d .
H34 H 0.0256 0.9702 0.9223 0.050 Uiso 1 1 calc R
C35 C 0.0855(3) 1.0825(3) 0.97250(17) 0.0439(10) Uani 1 1 d .
C36 C 0.1591(3) 1.1046(3) 1.01718(19) 0.0520(11) Uani 1 1 d .
H36 H 0.1655 1.1675 1.0336 0.062 Uiso 1 1 calc R
C37 C 0.2227(3) 1.0308(3) 1.03665(19) 0.0537(11) Uani 1 1 d .
H37 H 0.2735 1.0461 1.0658 0.064 Uiso 1 1 calc R
C38 C 0.0047(4) 0.6393(4) 0.8433(2) 0.0589(13) Uani 1 1 d .
C39 C -0.0585(4) 0.4945(5) 0.7926(3) 0.093(2) Uani 1 1 d .
H39A H -0.1193 0.5155 0.7932 0.139 Uiso 1 1 calc R
H39B H -0.0541 0.4233 0.7961 0.139 Uiso 1 1 calc R
H39C H -0.0466 0.5144 0.7580 0.139 Uiso 1 1 calc R
C40 C 0.0163(3) 1.1598(4) 0.9469(2) 0.0544(12) Uani 1 1 d .
C41 C -0.0250(4) 1.3295(4) 0.9483(3) 0.0876(19) Uani 1 1 d .
H41A H -0.0262 1.3412 0.9100 0.131 Uiso 1 1 calc R
H41B H -0.0033 1.3883 0.9697 0.131 Uiso 1 1 calc R
H41C H -0.0860 1.3139 0.9510 0.131 Uiso 1 1 calc R
P1 P 0.78535(13) 0.56241(12) 0.91527(8) 0.0841(5) Uani 1 1 d .
F1 F 0.8170(4) 0.5620(4) 0.9814(2) 0.1446(18) Uani 1 1 d .
F2 F 0.8885(4) 0.5605(5) 0.9156(3) 0.168(2) Uani 1 1 d .
F3 F 0.7836(5) 0.6778(3) 0.9193(2) 0.172(2) Uani 1 1 d .
F4 F 0.6860(4) 0.5596(5) 0.9188(4) 0.235(4) Uani 1 1 d .
F5 F 0.7556(6) 0.5643(5) 0.8502(2) 0.208(3) Uani 1 1 d .
F6 F 0.7840(4) 0.4453(3) 0.9147(2) 0.1399(18) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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'
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
C2 Fe1 C3 88.23(17) . .
C2 Fe1 C1 91.21(15) . .
C3 Fe1 C1 88.98(17) . .
C2 Fe1 N6 90.34(15) . .
C3 Fe1 N6 178.32(16) . .
C1 Fe1 N6 90.17(14) . .
C2 Fe1 N8 89.73(14) . .
C3 Fe1 N8 92.62(16) . .
C1 Fe1 N8 178.16(15) . .
N6 Fe1 N8 88.24(13) . .
C2 Fe1 N4 177.38(15) . .
C3 Fe1 N4 93.13(16) . .
C1 Fe1 N4 91.06(15) . .
N6 Fe1 N4 88.34(14) . .
N8 Fe1 N4 87.97(14) . .
N13 Co1 N10 170.02(13) . .
N13 Co1 N2 96.37(14) . 3_677
N10 Co1 N2 92.20(13) . 3_677
N13 Co1 N1 88.11(13) . .
N10 Co1 N1 97.44(14) . .
N2 Co1 N1 87.19(13) 3_677 .
N13 Co1 N11 98.42(14) . .
N10 Co1 N11 76.72(14) . .
N2 Co1 N11 87.99(13) 3_677 .
N1 Co1 N11 172.28(14) . .
N13 Co1 N12 75.94(13) . .
N10 Co1 N12 96.01(13) . .
N2 Co1 N12 170.39(13) 3_677 .
N1 Co1 N12 86.80(13) . .
N11 Co1 N12 98.73(13) . .
N7 B1 N5 105.9(3) . .
N7 B1 N9 106.1(4) . .
N5 B1 N9 105.1(3) . .
N7 B1 C13 112.4(4) . .
N5 B1 C13 113.5(4) . .
N9 B1 C13 113.1(4) . .
C1 N1 Co1 150.9(3) . .
C2 N2 Co1 148.4(3) . 3_677
C4 N4 N5 107.4(3) . .
C4 N4 Fe1 132.4(3) . .
N5 N4 Fe1 120.1(3) . .
C6 N5 N4 108.1(4) . .
C6 N5 B1 132.5(4) . .
N4 N5 B1 119.4(3) . .
C7 N6 N7 107.1(3) . .
C7 N6 Fe1 132.8(3) . .
N7 N6 Fe1 120.1(2) . .
C9 N7 N6 109.0(3) . .
C9 N7 B1 131.5(4) . .
N6 N7 B1 119.5(3) . .
C10 N8 N9 107.0(3) . .
C10 N8 Fe1 132.2(3) . .
N9 N8 Fe1 120.9(2) . .
C12 N9 N8 108.6(3) . .
C12 N9 B1 132.5(4) . .
N8 N9 B1 118.9(3) . .
C14 N10 C18 119.1(4) . .
C14 N10 Co1 124.4(3) . .
C18 N10 Co1 116.1(3) . .
C23 N11 C19 118.6(4) . .
C23 N11 Co1 126.0(3) . .
C19 N11 Co1 115.5(3) . .
C28 N12 C32 118.2(4) . .
C28 N12 Co1 125.5(3) . .
C32 N12 Co1 114.8(3) . .
C37 N13 C33 118.7(4) . .
C37 N13 Co1 124.2(3) . .
C33 N13 Co1 116.3(3) . .
C24 O2 C25 116.7(6) . .
C26 O4 C27 118.5(8) . .
C38 O6 C39 117.0(5) . .
C40 O8 C41 118.6(4) . .
N1 C1 Fe1 173.8(4) . .
N2 C2 Fe1 172.8(3) . .
N3 C3 Fe1 178.5(4) . .
N4 C4 C5 109.7(4) . .
N4 C4 H4 125.2 . .
C5 C4 H4 125.2 . .
C6 C5 C4 105.0(4) . .
C6 C5 H5 127.5 . .
C4 C5 H5 127.5 . .
N5 C6 C5 109.7(4) . .
N5 C6 H6 125.1 . .
C5 C6 H6 125.1 . .
N6 C7 C8 109.4(4) . .
N6 C7 H7 125.3 . .
C8 C7 H7 125.3 . .
C9 C8 C7 105.4(4) . .
C9 C8 H8 127.3 . .
C7 C8 H8 127.3 . .
N7 C9 C8 109.1(4) . .
N7 C9 H9 125.5 . .
C8 C9 H9 125.5 . .
N8 C10 C11 110.0(4) . .
N8 C10 H10 125.0 . .
C11 C10 H10 125.0 . .
C12 C11 C10 105.5(4) . .
C12 C11 H11 127.2 . .
C10 C11 H11 127.2 . .
N9 C12 C11 108.9(4) . .
N9 C12 H12 125.6 . .
C11 C12 H12 125.6 . .
B1 C13 H13A 109.5 . .
B1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
B1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N10 C14 C15 122.6(4) . .
N10 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C14 118.6(5) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C15 C16 C17 120.1(4) . .
C15 C16 C24 118.7(5) . .
C17 C16 C24 121.2(5) . .
C16 C17 C18 118.8(4) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
N10 C18 C17 120.6(5) . .
N10 C18 C19 115.9(4) . .
C17 C18 C19 123.4(4) . .
N11 C19 C20 121.2(5) . .
N11 C19 C18 115.4(4) . .
C20 C19 C18 123.4(4) . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 118.7(5) . .
C20 C21 C26 119.6(6) . .
C22 C21 C26 121.7(6) . .
C21 C22 C23 118.4(6) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
N11 C23 C22 122.6(5) . .
N11 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
O1 C24 O2 124.7(6) . .
O1 C24 C16 122.9(6) . .
O2 C24 C16 112.3(6) . .
O2 C25 H25A 109.5 . .
O2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O3 C26 O4 124.9(7) . .
O3 C26 C21 123.7(8) . .
O4 C26 C21 111.4(7) . .
O4 C27 H27A 109.5 . .
O4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N12 C28 C29 123.2(4) . .
N12 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C30 C29 C28 118.9(4) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 119.0(4) . .
C29 C30 C38 123.0(4) . .
C31 C30 C38 118.0(4) . .
C32 C31 C30 119.3(4) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
N12 C32 C31 121.4(4) . .
N12 C32 C33 114.5(3) . .
C31 C32 C33 124.0(4) . .
N13 C33 C34 120.5(4) . .
N13 C33 C32 115.4(3) . .
C34 C33 C32 124.1(4) . .
C35 C34 C33 120.0(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 119.1(4) . .
C34 C35 C40 119.7(4) . .
C36 C35 C40 121.3(4) . .
C37 C36 C35 117.9(4) . .
C37 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
N13 C37 C36 123.8(4) . .
N13 C37 H37 118.1 . .
C36 C37 H37 118.1 . .
O5 C38 O6 125.0(5) . .
O5 C38 C30 124.2(5) . .
O6 C38 C30 110.8(4) . .
O6 C39 H39A 109.5 . .
O6 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O6 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O7 C40 O8 124.6(5) . .
O7 C40 C35 122.6(5) . .
O8 C40 C35 112.8(4) . .
O8 C41 H41A 109.5 . .
O8 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O8 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
F4 P1 F2 175.8(5) . .
F4 P1 F3 89.3(4) . .
F2 P1 F3 92.9(4) . .
F4 P1 F5 92.2(5) . .
F2 P1 F5 91.3(4) . .
F3 P1 F5 92.6(3) . .
F4 P1 F6 88.0(3) . .
F2 P1 F6 89.6(3) . .
F3 P1 F6 176.1(3) . .
F5 P1 F6 90.4(3) . .
F4 P1 F1 88.6(5) . .
F2 P1 F1 87.9(3) . .
F3 P1 F1 86.7(3) . .
F5 P1 F1 178.9(4) . .
F6 P1 F1 90.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.913(4) .
Fe1 C3 1.920(4) .
Fe1 C1 1.928(4) .
Fe1 N6 1.959(3) .
Fe1 N8 1.964(3) .
Fe1 N4 1.972(3) .
Co1 N13 2.107(3) .
Co1 N10 2.110(3) .
Co1 N2 2.110(4) 3_677
Co1 N1 2.125(3) .
Co1 N11 2.142(3) .
Co1 N12 2.151(3) .
B1 N7 1.552(6) .
B1 N5 1.554(6) .
B1 N9 1.559(6) .
B1 C13 1.583(7) .
N1 C1 1.146(5) .
N2 C2 1.148(5) .
N2 Co1 2.110(4) 3_677
N3 C3 1.143(5) .
N4 C4 1.337(5) .
N4 N5 1.363(5) .
N5 C6 1.340(6) .
N6 C7 1.333(5) .
N6 N7 1.369(5) .
N7 C9 1.329(5) .
N8 C10 1.335(5) .
N8 N9 1.358(4) .
N9 C12 1.345(5) .
N10 C14 1.326(6) .
N10 C18 1.345(5) .
N11 C23 1.324(6) .
N11 C19 1.346(6) .
N12 C28 1.324(5) .
N12 C32 1.353(5) .
N13 C37 1.333(5) .
N13 C33 1.349(5) .
O1 C24 1.176(7) .
O2 C24 1.303(7) .
O2 C25 1.450(7) .
O3 C26 1.204(9) .
O4 C26 1.313(9) .
O4 C27 1.457(8) .
O5 C38 1.180(6) .
O6 C38 1.332(6) .
O6 C39 1.452(6) .
O7 C40 1.189(6) .
O8 C40 1.298(6) .
O8 C41 1.447(6) .
C4 C5 1.385(7) .
C4 H4 0.9300 .
C5 C6 1.364(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.389(6) .
C7 H7 0.9300 .
C8 C9 1.370(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.373(6) .
C10 H10 0.9300 .
C11 C12 1.360(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.378(6) .
C14 H14 0.9300 .
C15 C16 1.360(6) .
C15 H15 0.9300 .
C16 C17 1.364(7) .
C16 C24 1.514(7) .
C17 C18 1.403(6) .
C17 H17 0.9300 .
C18 C19 1.471(7) .
C19 C20 1.388(6) .
C20 C21 1.359(8) .
C20 H20 0.9300 .
C21 C22 1.378(8) .
C21 C26 1.483(8) .
C22 C23 1.402(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.384(6) .
C28 H28 0.9300 .
C29 C30 1.357(6) .
C29 H29 0.9300 .
C30 C31 1.387(6) .
C30 C38 1.499(6) .
C31 C32 1.382(6) .
C31 H31 0.9300 .
C32 C33 1.478(6) .
C33 C34 1.388(6) .
C34 C35 1.379(6) .
C34 H34 0.9300 .
C35 C36 1.381(6) .
C35 C40 1.488(6) .
C36 C37 1.373(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
P1 F4 1.518(6) .
P1 F2 1.548(5) .
P1 F3 1.551(4) .
P1 F5 1.562(6) .
P1 F6 1.570(4) .
P1 F1 1.587(5) .
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
N13 Co1 N1 C1 33.1(6) .
N10 Co1 N1 C1 -155.2(6) .
N2 Co1 N1 C1 -63.4(6) 3_677
N11 Co1 N1 C1 -114.8(11) .
N12 Co1 N1 C1 109.1(6) .
C2 Fe1 N4 C4 162(3) .
C3 Fe1 N4 C4 40.6(4) .
C1 Fe1 N4 C4 -48.5(4) .
N6 Fe1 N4 C4 -138.6(4) .
N8 Fe1 N4 C4 133.1(4) .
C2 Fe1 N4 N5 -15(3) .
C3 Fe1 N4 N5 -135.8(3) .
C1 Fe1 N4 N5 135.2(3) .
N6 Fe1 N4 N5 45.0(3) .
N8 Fe1 N4 N5 -43.3(3) .
C4 N4 N5 C6 0.2(4) .
Fe1 N4 N5 C6 177.4(3) .
C4 N4 N5 B1 -178.7(3) .
Fe1 N4 N5 B1 -1.5(4) .
N7 B1 N5 C6 126.7(5) .
N9 B1 N5 C6 -121.2(5) .
C13 B1 N5 C6 2.9(6) .
N7 B1 N5 N4 -54.7(5) .
N9 B1 N5 N4 57.3(4) .
C13 B1 N5 N4 -178.5(4) .
C2 Fe1 N6 C7 -46.6(4) .
C3 Fe1 N6 C7 -15(6) .
C1 Fe1 N6 C7 44.6(4) .
N8 Fe1 N6 C7 -136.3(4) .
N4 Fe1 N6 C7 135.6(4) .
C2 Fe1 N6 N7 134.1(3) .
C3 Fe1 N6 N7 165(6) .
C1 Fe1 N6 N7 -134.7(3) .
N8 Fe1 N6 N7 44.4(3) .
N4 Fe1 N6 N7 -43.6(3) .
C7 N6 N7 C9 -0.3(5) .
Fe1 N6 N7 C9 179.1(3) .
C7 N6 N7 B1 179.7(4) .
Fe1 N6 N7 B1 -0.9(5) .
N5 B1 N7 C9 -123.7(5) .
N9 B1 N7 C9 125.0(5) .
C13 B1 N7 C9 0.8(7) .
N5 B1 N7 N6 56.3(5) .
N9 B1 N7 N6 -55.1(5) .
C13 B1 N7 N6 -179.2(4) .
C2 Fe1 N8 C10 46.5(4) .
C3 Fe1 N8 C10 -41.7(4) .
C1 Fe1 N8 C10 167(5) .
N6 Fe1 N8 C10 136.8(4) .
N4 Fe1 N8 C10 -134.8(4) .
C2 Fe1 N8 N9 -134.6(3) .
C3 Fe1 N8 N9 137.2(3) .
C1 Fe1 N8 N9 -14(5) .
N6 Fe1 N8 N9 -44.3(3) .
N4 Fe1 N8 N9 44.1(3) .
C10 N8 N9 C12 0.9(4) .
Fe1 N8 N9 C12 -178.2(3) .
C10 N8 N9 B1 179.3(4) .
Fe1 N8 N9 B1 0.2(5) .
N7 B1 N9 C12 -126.7(4) .
N5 B1 N9 C12 121.4(5) .
C13 B1 N9 C12 -3.0(7) .
N7 B1 N9 N8 55.3(5) .
N5 B1 N9 N8 -56.6(4) .
C13 B1 N9 N8 179.0(4) .
N13 Co1 N10 C14 119.9(8) .
N2 Co1 N10 C14 -90.9(3) 3_677
N1 Co1 N10 C14 -3.5(3) .
N11 Co1 N10 C14 -178.3(4) .
N12 Co1 N10 C14 84.1(3) .
N13 Co1 N10 C18 -67.3(9) .
N2 Co1 N10 C18 81.9(3) 3_677
N1 Co1 N10 C18 169.4(3) .
N11 Co1 N10 C18 -5.5(3) .
N12 Co1 N10 C18 -103.1(3) .
N13 Co1 N11 C23 -6.8(4) .
N10 Co1 N11 C23 -178.0(4) .
N2 Co1 N11 C23 89.3(4) 3_677
N1 Co1 N11 C23 140.7(9) .
N12 Co1 N11 C23 -83.8(4) .
N13 Co1 N11 C19 173.4(3) .
N10 Co1 N11 C19 2.3(3) .
N2 Co1 N11 C19 -90.4(3) 3_677
N1 Co1 N11 C19 -39.0(12) .
N12 Co1 N11 C19 96.5(3) .
N13 Co1 N12 C28 -178.9(4) .
N10 Co1 N12 C28 -4.9(4) .
N2 Co1 N12 C28 143.7(8) 3_677
N1 Co1 N12 C28 92.2(4) .
N11 Co1 N12 C28 -82.4(4) .
N13 Co1 N12 C32 15.4(3) .
N10 Co1 N12 C32 -170.6(3) .
N2 Co1 N12 C32 -22.1(10) 3_677
N1 Co1 N12 C32 -73.5(3) .
N11 Co1 N12 C32 111.9(3) .
N10 Co1 N13 C37 139.7(7) .
N2 Co1 N13 C37 -9.3(4) 3_677
N1 Co1 N13 C37 -96.3(4) .
N11 Co1 N13 C37 79.6(4) .
N12 Co1 N13 C37 176.5(4) .
N10 Co1 N13 C33 -50.8(9) .
N2 Co1 N13 C33 160.2(3) 3_677
N1 Co1 N13 C33 73.3(3) .
N11 Co1 N13 C33 -110.9(3) .
N12 Co1 N13 C33 -13.9(3) .
Co1 N1 C1 Fe1 -18(4) .
C2 Fe1 C1 N1 123(3) .
C3 Fe1 C1 N1 -149(3) .
N6 Fe1 C1 N1 32(3) .
N8 Fe1 C1 N1 2(7) .
N4 Fe1 C1 N1 -56(3) .
Co1 N2 C2 Fe1 29(3) 3_677
C3 Fe1 C2 N2 132(3) .
C1 Fe1 C2 N2 -139(3) .
N6 Fe1 C2 N2 -49(3) .
N8 Fe1 C2 N2 40(3) .
N4 Fe1 C2 N2 11(5) .
C2 Fe1 C3 N3 -18(16) .
C1 Fe1 C3 N3 -109(16) .
N6 Fe1 C3 N3 -49(19) .
N8 Fe1 C3 N3 72(16) .
N4 Fe1 C3 N3 160(16) .
N5 N4 C4 C5 -0.1(5) .
Fe1 N4 C4 C5 -176.8(3) .
N4 C4 C5 C6 -0.1(5) .
N4 N5 C6 C5 -0.2(5) .
B1 N5 C6 C5 178.4(4) .
C4 C5 C6 N5 0.2(5) .
N7 N6 C7 C8 0.2(5) .
Fe1 N6 C7 C8 -179.1(3) .
N6 C7 C8 C9 -0.1(5) .
N6 N7 C9 C8 0.3(5) .
B1 N7 C9 C8 -179.7(4) .
C7 C8 C9 N7 -0.1(5) .
N9 N8 C10 C11 -0.8(5) .
Fe1 N8 C10 C11 178.2(3) .
N8 C10 C11 C12 0.5(5) .
N8 N9 C12 C11 -0.6(5) .
B1 N9 C12 C11 -178.7(4) .
C10 C11 C12 N9 0.1(5) .
C18 N10 C14 C15 -2.2(6) .
Co1 N10 C14 C15 170.4(3) .
N10 C14 C15 C16 0.9(7) .
C14 C15 C16 C17 0.9(7) .
C14 C15 C16 C24 -179.1(5) .
C15 C16 C17 C18 -1.3(7) .
C24 C16 C17 C18 178.6(5) .
C14 N10 C18 C17 1.6(6) .
Co1 N10 C18 C17 -171.6(3) .
C14 N10 C18 C19 -179.0(4) .
Co1 N10 C18 C19 7.8(5) .
C16 C17 C18 N10 0.1(7) .
C16 C17 C18 C19 -179.2(4) .
C23 N11 C19 C20 2.6(7) .
Co1 N11 C19 C20 -177.7(3) .
C23 N11 C19 C18 -178.8(4) .
Co1 N11 C19 C18 0.9(5) .
N10 C18 C19 N11 -5.7(6) .
C17 C18 C19 N11 173.6(4) .
N10 C18 C19 C20 172.8(4) .
C17 C18 C19 C20 -7.9(7) .
N11 C19 C20 C21 0.1(7) .
C18 C19 C20 C21 -178.3(5) .
C19 C20 C21 C22 -2.3(8) .
C19 C20 C21 C26 175.6(5) .
C20 C21 C22 C23 1.7(8) .
C26 C21 C22 C23 -176.0(5) .
C19 N11 C23 C22 -3.1(7) .
Co1 N11 C23 C22 177.1(4) .
C21 C22 C23 N11 1.0(8) .
C25 O2 C24 O1 -1.5(13) .
C25 O2 C24 C16 -179.8(7) .
C15 C16 C24 O1 -2.6(10) .
C17 C16 C24 O1 177.4(7) .
C15 C16 C24 O2 175.7(6) .
C17 C16 C24 O2 -4.2(9) .
C27 O4 C26 O3 -0.1(11) .
C27 O4 C26 C21 178.9(6) .
C20 C21 C26 O3 14.4(10) .
C22 C21 C26 O3 -167.9(7) .
C20 C21 C26 O4 -164.6(5) .
C22 C21 C26 O4 13.2(8) .
C32 N12 C28 C29 1.3(7) .
Co1 N12 C28 C29 -164.0(4) .
N12 C28 C29 C30 1.0(7) .
C28 C29 C30 C31 -2.4(7) .
C28 C29 C30 C38 175.3(4) .
C29 C30 C31 C32 1.5(7) .
C38 C30 C31 C32 -176.3(4) .
C28 N12 C32 C31 -2.2(6) .
Co1 N12 C32 C31 164.7(3) .
C28 N12 C32 C33 178.5(4) .
Co1 N12 C32 C33 -14.6(4) .
C30 C31 C32 N12 0.8(6) .
C30 C31 C32 C33 -180.0(4) .
C37 N13 C33 C34 1.2(6) .
Co1 N13 C33 C34 -169.0(3) .
C37 N13 C33 C32 -179.1(4) .
Co1 N13 C33 C32 10.7(4) .
N12 C32 C33 N13 2.9(5) .
C31 C32 C33 N13 -176.4(4) .
N12 C32 C33 C34 -177.5(4) .
C31 C32 C33 C34 3.3(6) .
N13 C33 C34 C35 0.0(6) .
C32 C33 C34 C35 -179.6(4) .
C33 C34 C35 C36 -2.4(6) .
C33 C34 C35 C40 177.7(4) .
C34 C35 C36 C37 3.5(7) .
C40 C35 C36 C37 -176.7(4) .
C33 N13 C37 C36 0.0(7) .
Co1 N13 C37 C36 169.3(4) .
C35 C36 C37 N13 -2.3(7) .
C39 O6 C38 O5 -5.7(8) .
C39 O6 C38 C30 177.0(4) .
C29 C30 C38 O5 -166.6(6) .
C31 C30 C38 O5 11.1(8) .
C29 C30 C38 O6 10.7(7) .
C31 C30 C38 O6 -171.6(4) .
C41 O8 C40 O7 1.2(9) .
C41 O8 C40 C35 179.4(4) .
C34 C35 C40 O7 0.9(8) .
C36 C35 C40 O7 -179.0(5) .
C34 C35 C40 O8 -177.3(4) .
C36 C35 C40 O8 2.8(6) .
