#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:43:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346873.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_4346873
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            'C84 H80 B2 Co2 F12 Fe2 N26 O18 P2'
_chemical_formula_weight         2282.86
_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                 106.164(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.403(2)
_cell_length_b                   13.3271(19)
_cell_length_c                   24.802(3)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.48
_cell_volume                     4890.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+0.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4836
_reflns_number_total             8401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02272_si_002.cif
_cod_data_source_block           1.2CD3OD@220K
_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_cell_volume        4890.0(12)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4346873
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 0.36872(4) 1.04434(5) 0.87996(2) 0.02635(19) Uani 1 1 d .
Co1 Co 0.32170(4) 0.82453(5) 1.03238(2) 0.02737(18) Uani 1 1 d .
B1 B 0.2351(4) 1.2275(4) 0.8597(2) 0.0347(14) Uani 1 1 d .
N1 N 0.3573(3) 0.8709(3) 0.95924(16) 0.0334(10) Uani 1 1 d .
N2 N 0.5741(3) 1.0772(3) 0.92255(15) 0.0323(10) Uani 1 1 d .
N3 N 0.3985(4) 0.8907(4) 0.79492(19) 0.0605(14) Uani 1 1 d .
N4 N 0.2358(3) 1.0379(3) 0.85089(14) 0.0298(9) Uani 1 1 d .
N5 N 0.1853(3) 1.1247(3) 0.84391(15) 0.0326(10) Uani 1 1 d .
N6 N 0.3541(3) 1.1407(3) 0.93662(14) 0.0292(9) Uani 1 1 d .
N7 N 0.2920(3) 1.2154(3) 0.92186(15) 0.0325(9) Uani 1 1 d .
N8 N 0.3669(3) 1.1581(3) 0.82920(15) 0.0319(9) Uani 1 1 d .
N9 N 0.3041(3) 1.2323(3) 0.82378(15) 0.0333(10) Uani 1 1 d .
N10 N 0.4130(3) 0.7028(3) 1.05076(15) 0.0289(9) Uani 1 1 d .
N11 N 0.3077(3) 0.7714(3) 1.11064(15) 0.0306(9) Uani 1 1 d .
N12 N 0.2075(3) 0.7464(3) 0.98078(15) 0.0301(9) Uani 1 1 d .
N13 N 0.2180(3) 0.9341(3) 1.01262(15) 0.0291(9) Uani 1 1 d .
O1 O 0.6694(3) 0.4578(4) 1.08313(17) 0.0808(15) Uani 1 1 d .
O2 O 0.6346(3) 0.4632(3) 1.16381(17) 0.0804(15) Uani 1 1 d .
O3 O 0.3674(3) 0.5894(4) 1.29436(18) 0.0805(15) Uani 1 1 d .
O4 O 0.2350(3) 0.6663(3) 1.28370(15) 0.0620(12) Uani 1 1 d .
O5 O -0.0491(3) 0.6850(3) 0.80813(17) 0.0785(14) Uani 1 1 d .
O6 O 0.0026(3) 0.5321(3) 0.83676(16) 0.0575(11) Uani 1 1 d .
O7 O -0.0535(3) 1.1344(3) 0.9129(2) 0.0813(15) Uani 1 1 d .
O8 O 0.0394(3) 1.2441(3) 0.96726(17) 0.0602(11) Uani 1 1 d .
C1 C 0.3661(3) 0.9336(3) 0.92887(18) 0.0268(11) Uani 1 1 d .
C2 C 0.4984(4) 1.0575(3) 0.90683(18) 0.0287(11) Uani 1 1 d .
C3 C 0.3863(3) 0.9483(4) 0.82623(19) 0.0350(12) Uani 1 1 d .
C4 C 0.1777(3) 0.9623(4) 0.83415(19) 0.0368(12) Uani 1 1 d .
H4 H 0.1938 0.8942 0.8346 0.044 Uiso 1 1 calc R
C5 C 0.0905(4) 0.9987(4) 0.8161(2) 0.0438(13) Uani 1 1 d .
H5 H 0.0371 0.9614 0.8021 0.053 Uiso 1 1 calc R
C6 C 0.0982(3) 1.1005(4) 0.82289(19) 0.0400(13) Uani 1 1 d .
H6 H 0.0498 1.1463 0.8142 0.048 Uiso 1 1 calc R
C7 C 0.3915(3) 1.1471(4) 0.99209(18) 0.0336(12) Uani 1 1 d .
H7 H 0.4366 1.1041 1.0133 0.040 Uiso 1 1 calc R
C8 C 0.3537(3) 1.2266(4) 1.0135(2) 0.0384(13) Uani 1 1 d .
H8 H 0.3676 1.2479 1.0511 0.046 Uiso 1 1 calc R
C9 C 0.2917(4) 1.2677(4) 0.9684(2) 0.0391(13) Uani 1 1 d .
H9 H 0.2548 1.3234 0.9695 0.047 Uiso 1 1 calc R
C10 C 0.4148(3) 1.1786(4) 0.79325(18) 0.0346(12) Uani 1 1 d .
H10 H 0.4627 1.1395 0.7882 0.042 Uiso 1 1 calc R
C11 C 0.3833(4) 1.2656(4) 0.7647(2) 0.0426(13) Uani 1 1 d .
H11 H 0.4054 1.2969 0.7372 0.051 Uiso 1 1 calc R
C12 C 0.3131(4) 1.2975(4) 0.78439(19) 0.0405(13) Uani 1 1 d .
H12 H 0.2776 1.3550 0.7724 0.049 Uiso 1 1 calc R
C13 C 0.1689(4) 1.3199(4) 0.8500(2) 0.0480(14) Uani 1 1 d .
H13A H 0.2033 1.3810 0.8617 0.072 Uiso 1 1 calc R
H13B H 0.1261 1.3112 0.8719 0.072 Uiso 1 1 calc R
H13C H 0.1365 1.3245 0.8105 0.072 Uiso 1 1 calc R
C14 C 0.4649(3) 0.6723(4) 1.01892(19) 0.0342(11) Uani 1 1 d .
H14 H 0.4550 0.6997 0.9828 0.041 Uiso 1 1 calc R
C15 C 0.5328(3) 0.6019(3) 1.03712(19) 0.0350(12) Uani 1 1 d .
H15 H 0.5683 0.5820 1.0137 0.042 Uiso 1 1 calc R
C16 C 0.5478(3) 0.5611(4) 1.0903(2) 0.0363(12) Uani 1 1 d .
C17 C 0.4939(3) 0.5910(4) 1.1232(2) 0.0382(12) Uani 1 1 d .
H17 H 0.5026 0.5641 1.1593 0.046 Uiso 1 1 calc R
C18 C 0.4263(3) 0.6616(3) 1.10236(18) 0.0317(11) Uani 1 1 d .
C19 C 0.3653(3) 0.6972(3) 1.13495(19) 0.0326(12) Uani 1 1 d .
C20 C 0.3658(3) 0.6568(4) 1.18641(19) 0.0364(12) Uani 1 1 d .
H20 H 0.4070 0.6058 1.2025 0.044 Uiso 1 1 calc R
C21 C 0.3062(4) 0.6910(4) 1.21371(19) 0.0396(13) Uani 1 1 d .
C22 C 0.2475(4) 0.7671(4) 1.1898(2) 0.0444(14) Uani 1 1 d .
H22 H 0.2059 0.7923 1.2079 0.053 Uiso 1 1 calc R
C23 C 0.2509(3) 0.8057(4) 1.1383(2) 0.0413(13) Uani 1 1 d .
H23 H 0.2115 0.8584 1.1223 0.050 Uiso 1 1 calc R
C24 C 0.6234(4) 0.4876(4) 1.1108(2) 0.0493(15) Uani 1 1 d .
C25 C 0.7064(6) 0.3914(6) 1.1884(3) 0.117(3) Uani 1 1 d .
H25A H 0.6947 0.3289 1.1676 0.175 Uiso 1 1 calc R
H25B H 0.7080 0.3790 1.2272 0.175 Uiso 1 1 calc R
H25C H 0.7640 0.4185 1.1868 0.175 Uiso 1 1 calc R
C26 C 0.3085(4) 0.6421(5) 1.2684(2) 0.0513(15) Uani 1 1 d .
C27 C 0.2297(5) 0.6225(5) 1.3362(3) 0.088(2) Uani 1 1 d .
H27A H 0.2417 0.5511 1.3361 0.132 Uiso 1 1 calc R
H27B H 0.1697 0.6332 1.3405 0.132 Uiso 1 1 calc R
H27C H 0.2741 0.6540 1.3672 0.132 Uiso 1 1 calc R
C28 C 0.2056(3) 0.6497(4) 0.9669(2) 0.0354(12) Uani 1 1 d .
H28 H 0.2521 0.6078 0.9876 0.042 Uiso 1 1 calc R
C29 C 0.1386(4) 0.6078(4) 0.9236(2) 0.0402(13) Uani 1 1 d .
H29 H 0.1394 0.5388 0.9158 0.048 Uiso 1 1 calc R
C30 C 0.0712(3) 0.6679(4) 0.89225(19) 0.0354(12) Uani 1 1 d .
C31 C 0.0706(3) 0.7686(4) 0.90711(19) 0.0357(12) Uani 1 1 d .
H31 H 0.0243 0.8113 0.8871 0.043 Uiso 1 1 calc R
C32 C 0.1383(3) 0.8049(3) 0.95131(18) 0.0278(11) Uani 1 1 d .
C33 C 0.1430(3) 0.9105(3) 0.97126(18) 0.0273(11) Uani 1 1 d .
C34 C 0.0766(3) 0.9805(4) 0.94984(18) 0.0328(12) Uani 1 1 d .
H34 H 0.0245 0.9628 0.9213 0.039 Uiso 1 1 calc R
C35 C 0.0878(3) 1.0783(4) 0.9711(2) 0.0330(12) Uani 1 1 d .
C36 C 0.1642(3) 1.1015(4) 1.0136(2) 0.0368(12) Uani 1 1 d .
H36 H 0.1728 1.1663 1.0291 0.044 Uiso 1 1 calc R
C37 C 0.2271(3) 1.0277(4) 1.03253(19) 0.0353(12) Uani 1 1 d .
H37 H 0.2796 1.0439 1.0611 0.042 Uiso 1 1 calc R
C38 C 0.0008(4) 0.6311(4) 0.8411(2) 0.0443(14) Uani 1 1 d .
C39 C -0.0670(5) 0.4880(5) 0.7904(3) 0.076(2) Uani 1 1 d .
H39A H -0.1262 0.5058 0.7939 0.114 Uiso 1 1 calc R
H39B H -0.0605 0.4156 0.7914 0.114 Uiso 1 1 calc R
H39C H -0.0604 0.5133 0.7551 0.114 Uiso 1 1 calc R
C40 C 0.0158(4) 1.1543(4) 0.9471(2) 0.0426(13) Uani 1 1 d .
C41 C -0.0244(4) 1.3246(4) 0.9471(3) 0.0697(19) Uani 1 1 d .
H41A H -0.0359 1.3308 0.9067 0.105 Uiso 1 1 calc R
H41B H 0.0006 1.3870 0.9649 0.105 Uiso 1 1 calc R
H41C H -0.0805 1.3098 0.9560 0.105 Uiso 1 1 calc R
P1 P 0.78970(12) 0.56145(11) 0.91666(7) 0.0519(4) Uani 1 1 d .
F1 F 0.8230(3) 0.5628(3) 0.98357(14) 0.0737(11) Uani 1 1 d .
F2 F 0.8897(3) 0.5743(4) 0.91493(19) 0.1133(16) Uani 1 1 d .
F3 F 0.7757(3) 0.6784(2) 0.91727(16) 0.0944(14) Uani 1 1 d .
F4 F 0.6893(3) 0.5464(3) 0.9206(2) 0.1040(14) Uani 1 1 d .
F5 F 0.7558(3) 0.5594(3) 0.85066(15) 0.1025(15) Uani 1 1 d .
F6 F 0.7996(3) 0.4427(3) 0.91745(16) 0.0903(13) Uani 1 1 d .
C1S C 0.5537(8) 0.6790(7) 0.8097(4) 0.146(4) Uani 1 1 d .
H1S1 H 0.6169 0.6860 0.8303 0.219 Uiso 1 1 calc R
H1S2 H 0.5436 0.6130 0.7925 0.219 Uiso 1 1 calc R
H1S3 H 0.5166 0.6869 0.8353 0.219 Uiso 1 1 calc R
O1S O 0.5290(5) 0.7574(6) 0.7652(3) 0.152(3) Uani 1 1 d .
H1S H 0.4907 0.7966 0.7729 0.182 Uiso 1 1 d R
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
C1 Fe1 C3 87.60(19) . .
C1 Fe1 C2 93.06(18) . .
C3 Fe1 C2 88.16(19) . .
C1 Fe1 N6 91.36(16) . .
C3 Fe1 N6 178.20(19) . .
C2 Fe1 N6 90.43(17) . .
C1 Fe1 N8 178.05(18) . .
C3 Fe1 N8 92.82(18) . .
C2 Fe1 N8 88.86(17) . .
N6 Fe1 N8 88.26(15) . .
C1 Fe1 N4 89.74(17) . .
C3 Fe1 N4 92.86(19) . .
C2 Fe1 N4 177.06(18) . .
N6 Fe1 N4 88.61(16) . .
N8 Fe1 N4 88.34(16) . .
N10 Co1 N13 173.36(15) . .
N10 Co1 N1 95.34(15) . .
N13 Co1 N1 87.66(15) . .
N10 Co1 N2 90.00(15) . 3_677
N13 Co1 N2 96.13(15) . 3_677
N1 Co1 N2 86.18(15) . 3_677
N10 Co1 N11 77.20(14) . .
N13 Co1 N11 100.29(14) . .
N1 Co1 N11 171.01(15) . .
N2 Co1 N11 88.77(14) 3_677 .
N10 Co1 N12 98.21(15) . .
N13 Co1 N12 75.84(14) . .
N1 Co1 N12 89.75(14) . .
N2 Co1 N12 171.15(15) 3_677 .
N11 Co1 N12 96.23(14) . .
N7 B1 N5 105.0(4) . .
N7 B1 N9 106.5(4) . .
N5 B1 N9 104.8(4) . .
N7 B1 C13 113.3(4) . .
N5 B1 C13 113.3(4) . .
N9 B1 C13 113.2(4) . .
C1 N1 Co1 150.3(4) . .
C2 N2 Co1 149.4(4) . 3_677
C4 N4 N5 106.8(4) . .
C4 N4 Fe1 133.1(3) . .
N5 N4 Fe1 120.1(3) . .
C6 N5 N4 108.5(4) . .
C6 N5 B1 132.6(4) . .
N4 N5 B1 118.9(4) . .
C7 N6 N7 107.4(4) . .
C7 N6 Fe1 132.5(3) . .
N7 N6 Fe1 119.9(3) . .
C9 N7 N6 108.5(4) . .
C9 N7 B1 131.2(4) . .
N6 N7 B1 120.2(4) . .
C10 N8 N9 107.2(4) . .
C10 N8 Fe1 132.3(3) . .
N9 N8 Fe1 120.4(3) . .
C12 N9 N8 109.0(4) . .
C12 N9 B1 131.6(4) . .
N8 N9 B1 119.3(4) . .
C14 N10 C18 118.5(4) . .
C14 N10 Co1 125.4(3) . .
C18 N10 Co1 115.6(3) . .
C23 N11 C19 117.7(4) . .
C23 N11 Co1 126.9(3) . .
C19 N11 Co1 115.4(3) . .
C28 N12 C32 117.3(4) . .
C28 N12 Co1 125.6(3) . .
C32 N12 Co1 115.8(3) . .
C37 N13 C33 118.6(4) . .
C37 N13 Co1 124.3(3) . .
C33 N13 Co1 116.4(3) . .
C24 O2 C25 116.8(5) . .
C26 O4 C27 115.1(5) . .
C38 O6 C39 116.0(5) . .
C40 O8 C41 117.1(5) . .
N1 C1 Fe1 173.5(4) . .
N2 C2 Fe1 172.0(4) . .
N3 C3 Fe1 178.6(5) . .
N4 C4 C5 110.1(5) . .
N4 C4 H4 125.0 . .
C5 C4 H4 125.0 . .
C6 C5 C4 105.4(5) . .
C6 C5 H5 127.3 . .
C4 C5 H5 127.3 . .
N5 C6 C5 109.2(5) . .
N5 C6 H6 125.4 . .
C5 C6 H6 125.4 . .
N6 C7 C8 109.7(4) . .
N6 C7 H7 125.2 . .
C8 C7 H7 125.2 . .
C9 C8 C7 105.3(4) . .
C9 C8 H8 127.3 . .
C7 C8 H8 127.3 . .
N7 C9 C8 109.0(4) . .
N7 C9 H9 125.5 . .
C8 C9 H9 125.5 . .
N8 C10 C11 109.6(5) . .
N8 C10 H10 125.2 . .
C11 C10 H10 125.2 . .
C12 C11 C10 106.1(4) . .
C12 C11 H11 126.9 . .
C10 C11 H11 126.9 . .
N9 C12 C11 108.0(5) . .
N9 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
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 122.5(4) . .
N10 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C16 119.1(4) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 118.8(5) . .
C17 C16 C24 122.1(4) . .
C15 C16 C24 119.1(5) . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
N10 C18 C17 121.7(4) . .
N10 C18 C19 115.8(4) . .
C17 C18 C19 122.6(4) . .
N11 C19 C20 122.0(4) . .
N11 C19 C18 115.4(4) . .
C20 C19 C18 122.6(4) . .
C21 C20 C19 119.8(5) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 119.1(4) . .
C20 C21 C26 117.1(5) . .
C22 C21 C26 123.8(5) . .
C21 C22 C23 118.6(5) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
N11 C23 C22 122.9(5) . .
N11 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
O1 C24 O2 124.2(5) . .
O1 C24 C16 123.9(5) . .
O2 C24 C16 111.8(5) . .
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(5) . .
O3 C26 C21 124.8(6) . .
O4 C26 C21 110.2(5) . .
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 123.4(5) . .
N12 C28 H28 118.3 . .
C29 C28 H28 118.3 . .
C30 C29 C28 119.2(5) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C29 C30 C31 118.3(5) . .
C29 C30 C38 122.9(5) . .
C31 C30 C38 118.8(5) . .
C32 C31 C30 119.5(5) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
N12 C32 C31 122.3(4) . .
N12 C32 C33 114.0(4) . .
C31 C32 C33 123.7(4) . .
N13 C33 C34 121.4(4) . .
N13 C33 C32 115.2(4) . .
C34 C33 C32 123.4(4) . .
C33 C34 C35 119.0(4) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 119.1(5) . .
C36 C35 C40 122.2(5) . .
C34 C35 C40 118.7(5) . .
C37 C36 C35 118.3(5) . .
C37 C36 H36 120.9 . .
C35 C36 H36 120.9 . .
N13 C37 C36 123.5(5) . .
N13 C37 H37 118.2 . .
C36 C37 H37 118.2 . .
O5 C38 O6 124.6(5) . .
O5 C38 C30 123.8(5) . .
O6 C38 C30 111.6(5) . .
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 125.0(5) . .
O7 C40 C35 123.3(5) . .
O8 C40 C35 111.7(5) . .
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 . .
F2 P1 F3 91.7(3) . .
F2 P1 F5 91.0(3) . .
F3 P1 F5 91.2(2) . .
F2 P1 F4 177.9(3) . .
F3 P1 F4 89.2(3) . .
F5 P1 F4 90.9(3) . .
F2 P1 F6 91.0(3) . .
F3 P1 F6 177.0(3) . .
F5 P1 F6 89.9(2) . .
F4 P1 F6 88.0(2) . .
F2 P1 F1 89.6(2) . .
F3 P1 F1 89.1(2) . .
F5 P1 F1 179.3(3) . .
F4 P1 F1 88.5(2) . .
F6 P1 F1 89.8(2) . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C1S O1S H1S 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.918(5) .
Fe1 C3 1.920(5) .
Fe1 C2 1.930(6) .
Fe1 N6 1.962(4) .
Fe1 N8 1.966(4) .
Fe1 N4 1.974(4) .
Co1 N10 2.112(4) .
Co1 N13 2.119(4) .
Co1 N1 2.128(4) .
Co1 N2 2.131(4) 3_677
Co1 N11 2.132(4) .
Co1 N12 2.137(4) .
B1 N7 1.554(6) .
B1 N5 1.566(7) .
B1 N9 1.567(7) .
B1 C13 1.575(7) .
N1 C1 1.158(5) .
N2 C2 1.152(6) .
N2 Co1 2.131(4) 3_677
N3 C3 1.144(6) .
N4 C4 1.336(6) .
N4 N5 1.377(5) .
N5 C6 1.337(6) .
N6 C7 1.338(5) .
N6 N7 1.358(5) .
N7 C9 1.349(6) .
N8 C10 1.334(6) .
N8 N9 1.363(5) .
N9 C12 1.344(6) .
N10 C14 1.334(6) .
N10 C18 1.355(5) .
N11 C23 1.333(6) .
N11 C19 1.353(6) .
N12 C28 1.332(6) .
N12 C32 1.358(6) .
N13 C37 1.335(6) .
N13 C33 1.352(6) .
O1 C24 1.184(6) .
O2 C24 1.319(6) .
O2 C25 1.462(7) .
O3 C26 1.185(7) .
O4 C26 1.330(7) .
O4 C27 1.450(6) .
O5 C38 1.194(6) .
O6 C38 1.324(6) .
O6 C39 1.459(6) .
O7 C40 1.193(6) .
O8 C40 1.309(6) .
O8 C41 1.447(6) .
C4 C5 1.380(7) .
C4 H4 0.9400 .
C5 C6 1.369(7) .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 C8 1.385(6) .
C7 H7 0.9400 .
C8 C9 1.367(7) .
C8 H8 0.9400 .
C9 H9 0.9400 .
C10 C11 1.375(7) .
C10 H10 0.9400 .
C11 C12 1.372(7) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 C15 1.385(7) .
C14 H14 0.9400 .
C15 C16 1.386(6) .
C15 H15 0.9400 .
C16 C17 1.375(7) .
C16 C24 1.497(7) .
C17 C18 1.392(6) .
C17 H17 0.9400 .
C18 C19 1.477(7) .
C19 C20 1.384(6) .
C20 C21 1.361(7) .
C20 H20 0.9400 .
C21 C22 1.378(7) .
C21 C26 1.497(7) .
C22 C23 1.393(6) .
C22 H22 0.9400 .
C23 H23 0.9400 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 C29 1.382(7) .
C28 H28 0.9400 .
C29 C30 1.370(7) .
C29 H29 0.9400 .
C30 C31 1.392(6) .
C30 C38 1.503(7) .
C31 C32 1.373(6) .
C31 H31 0.9400 .
C32 C33 1.487(6) .
C33 C34 1.376(6) .
C34 C35 1.400(6) .
C34 H34 0.9400 .
C35 C36 1.378(7) .
C35 C40 1.497(7) .
C36 C37 1.369(6) .
C36 H36 0.9400 .
C37 H37 0.9400 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 H41C 0.9700 .
P1 F2 1.563(4) .
P1 F3 1.573(4) .
P1 F5 1.574(4) .
P1 F4 1.590(4) .
P1 F6 1.590(4) .
P1 F1 1.595(4) .
C1S O1S 1.490(10) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C1S H1S3 0.9700 .
O1S H1S 0.8500 .
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
N10 Co1 N1 C1 -149.0(7) .
N13 Co1 N1 C1 37.0(7) .
N2 Co1 N1 C1 -59.3(7) 3_677
N11 Co1 N1 C1 -115.3(11) .
N12 Co1 N1 C1 112.8(7) .
C1 Fe1 N4 C4 -45.5(4) .
C3 Fe1 N4 C4 42.1(4) .
C2 Fe1 N4 C4 152(3) .
N6 Fe1 N4 C4 -136.9(4) .
N8 Fe1 N4 C4 134.8(4) .
C1 Fe1 N4 N5 135.5(3) .
C3 Fe1 N4 N5 -136.9(3) .
C2 Fe1 N4 N5 -27(3) .
N6 Fe1 N4 N5 44.2(3) .
N8 Fe1 N4 N5 -44.1(3) .
C4 N4 N5 C6 -0.4(5) .
Fe1 N4 N5 C6 178.8(3) .
C4 N4 N5 B1 -179.6(4) .
Fe1 N4 N5 B1 -0.4(5) .
N7 B1 N5 C6 125.6(5) .
N9 B1 N5 C6 -122.4(5) .
C13 B1 N5 C6 1.5(7) .
N7 B1 N5 N4 -55.4(5) .
N9 B1 N5 N4 56.6(5) .
C13 B1 N5 N4 -179.5(4) .
C1 Fe1 N6 C7 43.0(4) .
C3 Fe1 N6 C7 -12(6) .
C2 Fe1 N6 C7 -50.0(4) .
N8 Fe1 N6 C7 -138.9(4) .
N4 Fe1 N6 C7 132.7(4) .
C1 Fe1 N6 N7 -132.5(3) .
C3 Fe1 N6 N7 173(6) .
C2 Fe1 N6 N7 134.4(3) .
N8 Fe1 N6 N7 45.6(3) .
N4 Fe1 N6 N7 -42.8(3) .
C7 N6 N7 C9 0.2(5) .
Fe1 N6 N7 C9 176.8(3) .
C7 N6 N7 B1 -179.0(4) .
Fe1 N6 N7 B1 -2.5(5) .
N5 B1 N7 C9 -121.3(5) .
N9 B1 N7 C9 127.9(5) .
C13 B1 N7 C9 2.8(7) .
N5 B1 N7 N6 57.7(5) .
N9 B1 N7 N6 -53.1(5) .
C13 B1 N7 N6 -178.2(4) .
C1 Fe1 N8 C10 -142(5) .
C3 Fe1 N8 C10 -39.2(4) .
C2 Fe1 N8 C10 48.9(4) .
N6 Fe1 N8 C10 139.3(4) .
N4 Fe1 N8 C10 -132.0(4) .
C1 Fe1 N8 N9 34(5) .
C3 Fe1 N8 N9 136.3(3) .
C2 Fe1 N8 N9 -135.6(3) .
N6 Fe1 N8 N9 -45.2(3) .
N4 Fe1 N8 N9 43.5(3) .
C10 N8 N9 C12 0.4(5) .
Fe1 N8 N9 C12 -176.1(3) .
C10 N8 N9 B1 178.3(4) .
Fe1 N8 N9 B1 1.8(5) .
N7 B1 N9 C12 -129.4(5) .
N5 B1 N9 C12 119.6(5) .
C13 B1 N9 C12 -4.3(7) .
N7 B1 N9 N8 53.2(5) .
N5 B1 N9 N8 -57.8(5) .
C13 B1 N9 N8 178.3(4) .
N13 Co1 N10 C14 112.1(12) .
N1 Co1 N10 C14 -4.5(4) .
N2 Co1 N10 C14 -90.7(4) 3_677
N11 Co1 N10 C14 -179.5(4) .
N12 Co1 N10 C14 86.0(4) .
N13 Co1 N10 C18 -76.2(12) .
N1 Co1 N10 C18 167.2(3) .
N2 Co1 N10 C18 81.1(3) 3_677
N11 Co1 N10 C18 -7.7(3) .
N12 Co1 N10 C18 -102.2(3) .
N10 Co1 N11 C23 -177.0(4) .
N13 Co1 N11 C23 -3.2(4) .
N1 Co1 N11 C23 148.6(9) .
N2 Co1 N11 C23 92.8(4) 3_677
N12 Co1 N11 C23 -79.9(4) .
N10 Co1 N11 C19 5.3(3) .
N13 Co1 N11 C19 179.1(3) .
N1 Co1 N11 C19 -29.1(11) .
N2 Co1 N11 C19 -84.9(3) 3_677
N12 Co1 N11 C19 102.4(3) .
N10 Co1 N12 C28 -1.5(4) .
N13 Co1 N12 C28 -178.4(4) .
N1 Co1 N12 C28 93.9(4) .
N2 Co1 N12 C28 156.5(8) 3_677
N11 Co1 N12 C28 -79.4(4) .
N10 Co1 N12 C32 -167.7(3) .
N13 Co1 N12 C32 15.4(3) .
N1 Co1 N12 C32 -72.3(3) .
N2 Co1 N12 C32 -9.7(11) 3_677
N11 Co1 N12 C32 114.4(3) .
N10 Co1 N13 C37 150.1(11) .
N1 Co1 N13 C37 -92.9(4) .
N2 Co1 N13 C37 -7.0(4) 3_677
N11 Co1 N13 C37 82.9(4) .
N12 Co1 N13 C37 176.8(4) .
N10 Co1 N13 C33 -39.4(13) .
N1 Co1 N13 C33 77.6(3) .
N2 Co1 N13 C33 163.5(3) 3_677
N11 Co1 N13 C33 -106.7(3) .
N12 Co1 N13 C33 -12.8(3) .
Co1 N1 C1 Fe1 -37(4) .
C3 Fe1 C1 N1 -133(4) .
C2 Fe1 C1 N1 139(4) .
N6 Fe1 C1 N1 49(4) .
N8 Fe1 C1 N1 -30(7) .
N4 Fe1 C1 N1 -40(4) .
Co1 N2 C2 Fe1 32(3) 3_677
C1 Fe1 C2 N2 -140(3) .
C3 Fe1 C2 N2 133(3) .
N6 Fe1 C2 N2 -49(3) .
N8 Fe1 C2 N2 40(3) .
N4 Fe1 C2 N2 22(5) .
C1 Fe1 C3 N3 -68(21) .
C2 Fe1 C3 N3 25(21) .
N6 Fe1 C3 N3 -14(25) .
N8 Fe1 C3 N3 113(21) .
N4 Fe1 C3 N3 -158(21) .
N5 N4 C4 C5 0.4(5) .
Fe1 N4 C4 C5 -178.6(3) .
N4 C4 C5 C6 -0.3(5) .
N4 N5 C6 C5 0.2(5) .
B1 N5 C6 C5 179.3(4) .
C4 C5 C6 N5 0.1(5) .
N7 N6 C7 C8 -0.2(5) .
Fe1 N6 C7 C8 -176.2(3) .
N6 C7 C8 C9 0.1(6) .
N6 N7 C9 C8 -0.1(5) .
B1 N7 C9 C8 179.0(5) .
C7 C8 C9 N7 0.0(6) .
N9 N8 C10 C11 0.1(5) .
Fe1 N8 C10 C11 176.0(3) .
N8 C10 C11 C12 -0.5(6) .
N8 N9 C12 C11 -0.7(5) .
B1 N9 C12 C11 -178.3(5) .
C10 C11 C12 N9 0.7(6) .
C18 N10 C14 C15 -1.4(7) .
Co1 N10 C14 C15 170.2(3) .
N10 C14 C15 C16 0.1(7) .
C14 C15 C16 C17 0.8(7) .
C14 C15 C16 C24 -177.9(5) .
C15 C16 C17 C18 -0.4(7) .
C24 C16 C17 C18 178.3(5) .
C14 N10 C18 C17 1.8(7) .
Co1 N10 C18 C17 -170.5(4) .
C14 N10 C18 C19 -178.8(4) .
Co1 N10 C18 C19 8.8(5) .
C16 C17 C18 N10 -1.0(7) .
C16 C17 C18 C19 179.7(5) .
C23 N11 C19 C20 0.6(7) .
Co1 N11 C19 C20 178.5(4) .
C23 N11 C19 C18 179.6(4) .
Co1 N11 C19 C18 -2.5(5) .
N10 C18 C19 N11 -4.2(6) .
C17 C18 C19 N11 175.2(4) .
N10 C18 C19 C20 174.9(4) .
C17 C18 C19 C20 -5.8(7) .
N11 C19 C20 C21 0.7(7) .
C18 C19 C20 C21 -178.3(5) .
C19 C20 C21 C22 -1.1(8) .
C19 C20 C21 C26 178.3(5) .
C20 C21 C22 C23 0.3(8) .
C26 C21 C22 C23 -179.1(5) .
C19 N11 C23 C22 -1.4(7) .
Co1 N11 C23 C22 -179.1(4) .
C21 C22 C23 N11 1.0(8) .
C25 O2 C24 O1 -2.8(10) .
C25 O2 C24 C16 179.7(6) .
C17 C16 C24 O1 177.7(6) .
C15 C16 C24 O1 -3.7(9) .
C17 C16 C24 O2 -4.8(8) .
C15 C16 C24 O2 173.8(5) .
C27 O4 C26 O3 -0.2(9) .
C27 O4 C26 C21 179.7(5) .
C20 C21 C26 O3 14.0(9) .
C22 C21 C26 O3 -166.5(6) .
C20 C21 C26 O4 -165.9(5) .
C22 C21 C26 O4 13.5(8) .
C32 N12 C28 C29 1.7(7) .
Co1 N12 C28 C29 -164.3(4) .
N12 C28 C29 C30 1.3(8) .
C28 C29 C30 C31 -3.0(7) .
C28 C29 C30 C38 174.0(5) .
C29 C30 C31 C32 1.8(7) .
C38 C30 C31 C32 -175.4(4) .
C28 N12 C32 C31 -3.0(7) .
Co1 N12 C32 C31 164.4(3) .
C28 N12 C32 C33 177.1(4) .
Co1 N12 C32 C33 -15.6(5) .
C30 C31 C32 N12 1.3(7) .
C30 C31 C32 C33 -178.8(4) .
C37 N13 C33 C34 -0.3(6) .
Co1 N13 C33 C34 -171.3(3) .
C37 N13 C33 C32 179.7(4) .
Co1 N13 C33 C32 8.7(5) .
N12 C32 C33 N13 4.6(6) .
C31 C32 C33 N13 -175.4(4) .
N12 C32 C33 C34 -175.4(4) .
C31 C32 C33 C34 4.6(7) .
N13 C33 C34 C35 0.6(7) .
C32 C33 C34 C35 -179.4(4) .
C33 C34 C35 C36 -1.1(7) .
C33 C34 C35 C40 179.2(4) .
C34 C35 C36 C37 1.2(7) .
C40 C35 C36 C37 -179.1(4) .
C33 N13 C37 C36 0.4(7) .
Co1 N13 C37 C36 170.7(3) .
C35 C36 C37 N13 -0.9(7) .
C39 O6 C38 O5 -5.0(9) .
C39 O6 C38 C30 176.2(5) .
C29 C30 C38 O5 -167.3(6) .
C31 C30 C38 O5 9.7(8) .
C29 C30 C38 O6 11.5(7) .
C31 C30 C38 O6 -171.6(4) .
C41 O8 C40 O7 1.0(9) .
C41 O8 C40 C35 179.7(4) .
C36 C35 C40 O7 -175.0(6) .
C34 C35 C40 O7 4.7(8) .
C36 C35 C40 O8 6.3(7) .
C34 C35 C40 O8 -174.0(4) .
