#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:43:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346869.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_4346869
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                 106.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4127(4)
_cell_length_b                   13.3764(4)
_cell_length_c                   24.8056(7)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.37
_cell_volume                     4907.0(2)
_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-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_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            36124
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_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         0.770
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0444
_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)+(0.0694P)²+6.5099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                7303
_reflns_number_total             9148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02272_si_002.cif
_cod_data_source_block           1.2MeOH@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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4346869
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 0.36869(3) 1.04442(3) 0.879847(17) 0.02351(13) Uani 1 1 d .
Co1 Co 0.32220(3) 0.82470(3) 1.032169(17) 0.02448(12) Uani 1 1 d .
B1 B 0.2344(3) 1.2260(3) 0.85921(16) 0.0349(9) Uani 1 1 d .
N1 N 0.35743(17) 0.8716(2) 0.95899(11) 0.0300(6) Uani 1 1 d .
N2 N 0.57352(17) 1.0772(2) 0.92255(11) 0.0300(6) Uani 1 1 d .
N3 N 0.3979(3) 0.8919(3) 0.79453(15) 0.0602(10) Uani 1 1 d .
N4 N 0.23608(17) 1.0381(2) 0.85067(11) 0.0288(6) Uani 1 1 d .
N5 N 0.18593(17) 1.1235(2) 0.84364(11) 0.0319(6) Uani 1 1 d .
N6 N 0.35396(17) 1.13975(19) 0.93668(11) 0.0276(6) Uani 1 1 d .
N7 N 0.29203(18) 1.2151(2) 0.92186(11) 0.0313(6) Uani 1 1 d .
N8 N 0.36645(17) 1.1578(2) 0.82885(11) 0.0298(6) Uani 1 1 d .
N9 N 0.30374(18) 1.2316(2) 0.82387(11) 0.0324(6) Uani 1 1 d .
N10 N 0.41369(17) 0.70274(19) 1.05072(11) 0.0272(6) Uani 1 1 d .
N11 N 0.30894(17) 0.7715(2) 1.11078(11) 0.0307(6) Uani 1 1 d .
N12 N 0.20800(17) 0.74646(19) 0.98029(11) 0.0276(6) Uani 1 1 d .
N13 N 0.21847(16) 0.93408(19) 1.01247(11) 0.0266(6) Uani 1 1 d .
O1 O 0.6690(2) 0.4595(3) 1.08294(14) 0.0749(11) Uani 1 1 d .
O2 O 0.6360(3) 0.4654(3) 1.16418(14) 0.0812(12) Uani 1 1 d .
O3 O 0.3691(3) 0.5912(3) 1.29452(14) 0.0805(11) Uani 1 1 d .
O4 O 0.2361(2) 0.6660(2) 1.28374(12) 0.0602(8) Uani 1 1 d .
O5 O -0.0481(2) 0.6844(3) 0.80785(14) 0.0765(11) Uani 1 1 d .
O6 O 0.00326(19) 0.5326(2) 0.83661(13) 0.0565(8) Uani 1 1 d .
O7 O -0.0541(2) 1.1323(2) 0.91278(17) 0.0804(12) Uani 1 1 d .
O8 O 0.03880(19) 1.2421(2) 0.96670(15) 0.0620(9) Uani 1 1 d .
C1 C 0.36649(19) 0.9340(2) 0.92908(13) 0.0251(6) Uani 1 1 d .
C2 C 0.4980(2) 1.0579(2) 0.90704(12) 0.0252(6) Uani 1 1 d .
C3 C 0.3864(2) 0.9488(3) 0.82577(14) 0.0337(7) Uani 1 1 d .
C4 C 0.1783(2) 0.9621(3) 0.83386(14) 0.0360(8) Uani 1 1 d .
H4 H 0.1948 0.8943 0.8344 0.043 Uiso 1 1 calc R
C5 C 0.0903(2) 0.9983(3) 0.81549(15) 0.0431(9) Uani 1 1 d .
H5 H 0.0369 0.9611 0.8013 0.052 Uiso 1 1 calc R
C6 C 0.0981(2) 1.1001(3) 0.82246(15) 0.0406(9) Uani 1 1 d .
H6 H 0.0498 1.1458 0.8138 0.049 Uiso 1 1 calc R
C7 C 0.3915(2) 1.1466(3) 0.99206(13) 0.0314(7) Uani 1 1 d .
H7 H 0.4370 1.1042 1.0133 0.038 Uiso 1 1 calc R
C8 C 0.3536(2) 1.2254(3) 1.01340(14) 0.0380(8) Uani 1 1 d .
H8 H 0.3676 1.2464 1.0510 0.046 Uiso 1 1 calc R
C9 C 0.2908(2) 1.2669(3) 0.96794(15) 0.0374(8) Uani 1 1 d .
H9 H 0.2536 1.3220 0.9691 0.045 Uiso 1 1 calc R
C10 C 0.4144(2) 1.1785(3) 0.79327(14) 0.0352(8) Uani 1 1 d .
H10 H 0.4628 1.1400 0.7886 0.042 Uiso 1 1 calc R
C11 C 0.3822(2) 1.2652(3) 0.76432(15) 0.0418(9) Uani 1 1 d .
H11 H 0.4035 1.2962 0.7365 0.050 Uiso 1 1 calc R
C12 C 0.3129(3) 1.2965(3) 0.78453(15) 0.0404(9) Uani 1 1 d .
H12 H 0.2775 1.3540 0.7728 0.048 Uiso 1 1 calc R
C13 C 0.1677(3) 1.3181(3) 0.84993(17) 0.0465(9) Uani 1 1 d .
H13A H 0.2023 1.3794 0.8592 0.070 Uiso 1 1 calc R
H13B H 0.1281 1.3113 0.8739 0.070 Uiso 1 1 calc R
H13C H 0.1318 1.3202 0.8109 0.070 Uiso 1 1 calc R
C14 C 0.4651(2) 0.6726(2) 1.01880(14) 0.0314(7) Uani 1 1 d .
H14 H 0.4549 0.7004 0.9827 0.038 Uiso 1 1 calc R
C15 C 0.5329(2) 0.6021(2) 1.03652(15) 0.0343(7) Uani 1 1 d .
H15 H 0.5675 0.5815 1.0128 0.041 Uiso 1 1 calc R
C16 C 0.5483(2) 0.5627(3) 1.09001(15) 0.0346(8) Uani 1 1 d .
C17 C 0.4947(2) 0.5919(3) 1.12321(15) 0.0374(8) Uani 1 1 d .
H17 H 0.5036 0.5648 1.1593 0.045 Uiso 1 1 calc R
C18 C 0.4271(2) 0.6625(2) 1.10222(13) 0.0299(7) Uani 1 1 d .
C19 C 0.3664(2) 0.6976(3) 1.13457(14) 0.0316(7) Uani 1 1 d .
C20 C 0.3667(2) 0.6571(3) 1.18616(15) 0.0387(8) Uani 1 1 d .
H20 H 0.4077 0.6059 1.2022 0.046 Uiso 1 1 calc R
C21 C 0.3072(2) 0.6919(3) 1.21357(15) 0.0399(8) Uani 1 1 d .
C22 C 0.2481(2) 0.7676(3) 1.18927(15) 0.0434(9) Uani 1 1 d .
H22 H 0.2064 0.7927 1.2071 0.052 Uiso 1 1 calc R
C23 C 0.2516(2) 0.8057(3) 1.13811(15) 0.0386(8) Uani 1 1 d .
H23 H 0.2120 0.8579 1.1219 0.046 Uiso 1 1 calc R
C24 C 0.6239(3) 0.4894(3) 1.11072(17) 0.0468(9) Uani 1 1 d .
C25 C 0.7080(4) 0.3956(5) 1.1882(3) 0.103(2) Uani 1 1 d .
H25A H 0.6940 0.3314 1.1696 0.154 Uiso 1 1 calc R
H25B H 0.7139 0.3876 1.2280 0.154 Uiso 1 1 calc R
H25C H 0.7643 0.4207 1.1833 0.154 Uiso 1 1 calc R
C26 C 0.3097(3) 0.6432(3) 1.26864(17) 0.0493(10) Uani 1 1 d .
C27 C 0.2315(4) 0.6226(5) 1.3361(2) 0.0852(18) Uani 1 1 d .
H27A H 0.2410 0.5510 1.3353 0.128 Uiso 1 1 calc R
H27B H 0.1725 0.6357 1.3413 0.128 Uiso 1 1 calc R
H27C H 0.2779 0.6520 1.3668 0.128 Uiso 1 1 calc R
C28 C 0.2067(2) 0.6499(2) 0.96678(15) 0.0342(7) Uani 1 1 d .
H28 H 0.2534 0.6084 0.9877 0.041 Uiso 1 1 calc R
C29 C 0.1395(2) 0.6078(3) 0.92334(15) 0.0377(8) Uani 1 1 d .
H29 H 0.1401 0.5391 0.9156 0.045 Uiso 1 1 calc R
C30 C 0.0720(2) 0.6682(3) 0.89178(14) 0.0349(8) Uani 1 1 d .
C31 C 0.0708(2) 0.7685(3) 0.90625(14) 0.0340(7) Uani 1 1 d .
H31 H 0.0244 0.8109 0.8859 0.041 Uiso 1 1 calc R
C32 C 0.1390(2) 0.8054(2) 0.95111(13) 0.0266(6) Uani 1 1 d .
C33 C 0.1434(2) 0.9101(2) 0.97092(13) 0.0268(6) Uani 1 1 d .
C34 C 0.0762(2) 0.9803(3) 0.94953(14) 0.0316(7) Uani 1 1 d .
H34 H 0.0239 0.9626 0.9211 0.038 Uiso 1 1 calc R
C35 C 0.0872(2) 1.0766(3) 0.97069(14) 0.0321(7) Uani 1 1 d .
C36 C 0.1640(2) 1.1002(3) 1.01366(15) 0.0347(7) Uani 1 1 d .
H36 H 0.1724 1.1646 1.0294 0.042 Uiso 1 1 calc R
C37 C 0.2273(2) 1.0267(3) 1.03243(14) 0.0329(7) Uani 1 1 d .
H37 H 0.2799 1.0429 1.0610 0.040 Uiso 1 1 calc R
C38 C 0.0015(3) 0.6309(3) 0.84081(16) 0.0453(9) Uani 1 1 d .
C39 C -0.0660(4) 0.4880(4) 0.7906(2) 0.0779(16) Uani 1 1 d .
H39A H -0.1246 0.4955 0.7974 0.117 Uiso 1 1 calc R
H39B H -0.0530 0.4176 0.7878 0.117 Uiso 1 1 calc R
H39C H -0.0666 0.5213 0.7557 0.117 Uiso 1 1 calc R
C40 C 0.0152(2) 1.1526(3) 0.94673(16) 0.0405(8) Uani 1 1 d .
C41 C -0.0248(3) 1.3231(3) 0.9473(2) 0.0676(14) Uani 1 1 d .
H41A H -0.0339 1.3333 0.9073 0.101 Uiso 1 1 calc R
H41B H -0.0011 1.3839 0.9674 0.101 Uiso 1 1 calc R
H41C H -0.0821 1.3064 0.9540 0.101 Uiso 1 1 calc R
P1 P 0.79005(8) 0.56086(9) 0.91736(5) 0.0568(3) Uani 1 1 d .
F1 F 0.8238(2) 0.5630(2) 0.98450(12) 0.0774(8) Uani 1 1 d .
F2 F 0.8909(2) 0.5736(4) 0.91565(18) 0.1185(14) Uani 1 1 d .
F3 F 0.7760(3) 0.6783(2) 0.91753(15) 0.1008(12) Uani 1 1 d .
F4 F 0.6894(2) 0.5453(3) 0.92072(19) 0.1085(13) Uani 1 1 d .
F5 F 0.7570(3) 0.5590(3) 0.85074(14) 0.1080(13) Uani 1 1 d .
F6 F 0.8002(2) 0.4421(2) 0.91773(15) 0.0968(11) Uani 1 1 d .
C1S C 0.5525(6) 0.6811(7) 0.8101(4) 0.144(4) Uani 1 1 d .
H1S1 H 0.6163 0.6861 0.8300 0.217 Uiso 1 1 calc R
H1S2 H 0.5398 0.6151 0.7935 0.217 Uiso 1 1 calc R
H1S3 H 0.5170 0.6917 0.8363 0.217 Uiso 1 1 calc R
O1S O 0.5288(4) 0.7578(5) 0.7652(3) 0.156(2) Uani 1 1 d .
H1S H 0.4908 0.7981 0.7724 0.187 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 C2 92.92(12) . .
C1 Fe1 C3 87.91(14) . .
C2 Fe1 C3 88.31(13) . .
C1 Fe1 N6 90.94(12) . .
C2 Fe1 N6 90.32(12) . .
C3 Fe1 N6 178.16(13) . .
C1 Fe1 N4 89.89(12) . .
C2 Fe1 N4 176.97(12) . .
C3 Fe1 N4 92.92(13) . .
N6 Fe1 N4 88.50(11) . .
C1 Fe1 N8 178.06(12) . .
C2 Fe1 N8 88.99(12) . .
C3 Fe1 N8 92.54(13) . .
N6 Fe1 N8 88.66(11) . .
N4 Fe1 N8 88.19(11) . .
N13 Co1 N10 173.29(10) . .
N13 Co1 N1 87.53(10) . .
N10 Co1 N1 95.63(10) . .
N13 Co1 N2 95.98(10) . 3_677
N10 Co1 N2 90.15(10) . 3_677
N1 Co1 N2 86.12(10) . 3_677
N13 Co1 N12 76.09(10) . .
N10 Co1 N12 97.95(10) . .
N1 Co1 N12 89.75(10) . .
N2 Co1 N12 171.23(10) 3_677 .
N13 Co1 N11 100.39(10) . .
N10 Co1 N11 76.98(10) . .
N1 Co1 N11 170.92(10) . .
N2 Co1 N11 88.62(10) 3_677 .
N12 Co1 N11 96.42(10) . .
N5 B1 N9 105.1(3) . .
N5 B1 N7 105.3(3) . .
N9 B1 N7 106.0(3) . .
N5 B1 C13 113.8(3) . .
N9 B1 C13 113.6(3) . .
N7 B1 C13 112.4(3) . .
C1 N1 Co1 150.4(3) . .
C2 N2 Co1 149.1(3) . 3_677
C4 N4 N5 107.1(3) . .
C4 N4 Fe1 132.7(2) . .
N5 N4 Fe1 120.2(2) . .
C6 N5 N4 109.1(3) . .
C6 N5 B1 131.5(3) . .
N4 N5 B1 119.4(2) . .
C7 N6 N7 107.1(3) . .
C7 N6 Fe1 132.8(2) . .
N7 N6 Fe1 120.01(19) . .
C9 N7 N6 109.2(3) . .
C9 N7 B1 131.2(3) . .
N6 N7 B1 119.6(3) . .
C10 N8 N9 107.6(3) . .
C10 N8 Fe1 132.4(2) . .
N9 N8 Fe1 120.0(2) . .
C12 N9 N8 108.5(3) . .
C12 N9 B1 131.9(3) . .
N8 N9 B1 119.6(3) . .
C14 N10 C18 119.0(3) . .
C14 N10 Co1 125.1(2) . .
C18 N10 Co1 115.4(2) . .
C23 N11 C19 118.4(3) . .
C23 N11 Co1 126.5(2) . .
C19 N11 Co1 115.1(2) . .
C28 N12 C32 118.3(3) . .
C28 N12 Co1 125.3(2) . .
C32 N12 Co1 115.2(2) . .
C37 N13 C33 118.8(3) . .
C37 N13 Co1 124.5(2) . .
C33 N13 Co1 116.0(2) . .
C24 O2 C25 116.5(4) . .
C26 O4 C27 115.1(4) . .
C38 O6 C39 116.3(4) . .
C40 O8 C41 117.9(3) . .
N1 C1 Fe1 173.4(3) . .
N2 C2 Fe1 172.3(3) . .
N3 C3 Fe1 178.9(4) . .
N4 C4 C5 109.8(3) . .
N4 C4 H4 125.1 . .
C5 C4 H4 125.1 . .
C6 C5 C4 105.2(3) . .
C6 C5 H5 127.4 . .
C4 C5 H5 127.4 . .
N5 C6 C5 108.8(3) . .
N5 C6 H6 125.6 . .
C5 C6 H6 125.6 . .
N6 C7 C8 109.8(3) . .
N6 C7 H7 125.1 . .
C8 C7 H7 125.1 . .
C9 C8 C7 105.6(3) . .
C9 C8 H8 127.2 . .
C7 C8 H8 127.2 . .
N7 C9 C8 108.4(3) . .
N7 C9 H9 125.8 . .
C8 C9 H9 125.8 . .
N8 C10 C11 109.5(3) . .
N8 C10 H10 125.2 . .
C11 C10 H10 125.2 . .
C12 C11 C10 105.7(3) . .
C12 C11 H11 127.2 . .
C10 C11 H11 127.2 . .
N9 C12 C11 108.7(3) . .
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 122.7(3) . .
N10 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C16 118.3(3) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C17 C16 C15 119.7(3) . .
C17 C16 C24 121.3(3) . .
C15 C16 C24 119.0(3) . .
C16 C17 C18 118.7(3) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N10 C18 C17 121.6(3) . .
N10 C18 C19 116.0(3) . .
C17 C18 C19 122.4(3) . .
N11 C19 C20 121.5(3) . .
N11 C19 C18 115.8(3) . .
C20 C19 C18 122.7(3) . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 119.0(3) . .
C20 C21 C26 117.0(3) . .
C22 C21 C26 124.0(4) . .
C21 C22 C23 118.6(3) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
N11 C23 C22 122.8(3) . .
N11 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
O1 C24 O2 124.3(4) . .
O1 C24 C16 123.5(4) . .
O2 C24 C16 112.2(3) . .
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 125.0(4) . .
O3 C26 C21 124.4(4) . .
O4 C26 C21 110.6(4) . .
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 122.9(3) . .
N12 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 119.0(3) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 118.9(3) . .
C29 C30 C38 122.4(3) . .
C31 C30 C38 118.6(3) . .
C32 C31 C30 119.2(3) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
N12 C32 C31 121.6(3) . .
N12 C32 C33 114.6(3) . .
C31 C32 C33 123.8(3) . .
N13 C33 C34 121.1(3) . .
N13 C33 C32 115.3(3) . .
C34 C33 C32 123.6(3) . .
C35 C34 C33 119.1(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 119.3(3) . .
C34 C35 C40 118.9(3) . .
C36 C35 C40 121.8(3) . .
C37 C36 C35 118.0(3) . .
C37 C36 H36 121.0 . .
C35 C36 H36 121.0 . .
N13 C37 C36 123.7(3) . .
N13 C37 H37 118.2 . .
C36 C37 H37 118.2 . .
O5 C38 O6 124.7(4) . .
O5 C38 C30 123.4(4) . .
O6 C38 C30 111.8(3) . .
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 125.1(3) . .
O7 C40 C35 122.9(4) . .
O8 C40 C35 112.0(3) . .
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(2) . .
F2 P1 F5 90.2(2) . .
F3 P1 F5 90.8(2) . .
F2 P1 F4 178.1(3) . .
F3 P1 F4 89.6(2) . .
F5 P1 F4 91.2(2) . .
F2 P1 F6 90.6(2) . .
F3 P1 F6 177.6(2) . .
F5 P1 F6 89.56(19) . .
F4 P1 F6 88.0(2) . .
F2 P1 F1 89.6(2) . .
F3 P1 F1 89.07(18) . .
F5 P1 F1 179.7(2) . .
F4 P1 F1 89.1(2) . .
F6 P1 F1 90.55(18) . .
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 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.923(3) .
Fe1 C2 1.924(3) .
Fe1 C3 1.928(4) .
Fe1 N6 1.961(3) .
Fe1 N4 1.969(3) .
Fe1 N8 1.969(3) .
Co1 N13 2.120(3) .
Co1 N10 2.120(3) .
Co1 N1 2.131(3) .
Co1 N2 2.133(3) 3_677
Co1 N12 2.139(3) .
Co1 N11 2.139(3) .
B1 N5 1.557(5) .
B1 N9 1.563(5) .
B1 N7 1.564(4) .
B1 C13 1.580(5) .
N1 C1 1.151(4) .
N2 C2 1.148(4) .
N2 Co1 2.133(3) 3_677
N3 C3 1.136(5) .
N4 C4 1.338(4) .
N4 N5 1.363(4) .
N5 C6 1.344(4) .
N6 C7 1.335(4) .
N6 N7 1.366(4) .
N7 C9 1.341(4) .
N8 C10 1.330(4) .
N8 N9 1.363(4) .
N9 C12 1.343(4) .
N10 C14 1.330(4) .
N10 C18 1.348(4) .
N11 C23 1.337(4) .
N11 C19 1.347(4) .
N12 C28 1.334(4) .
N12 C32 1.358(4) .
N13 C37 1.327(4) .
N13 C33 1.353(4) .
O1 C24 1.178(5) .
O2 C24 1.325(5) .
O2 C25 1.444(5) .
O3 C26 1.184(5) .
O4 C26 1.327(5) .
O4 C27 1.442(5) .
O5 C38 1.189(5) .
O6 C38 1.320(5) .
O6 C39 1.453(5) .
O7 C40 1.191(5) .
O8 C40 1.307(5) .
O8 C41 1.450(4) .
C4 C5 1.391(5) .
C4 H4 0.9400 .
C5 C6 1.373(6) .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 C8 1.381(5) .
C7 H7 0.9400 .
C8 C9 1.378(5) .
C8 H8 0.9400 .
C9 H9 0.9400 .
C10 C11 1.381(5) .
C10 H10 0.9400 .
C11 C12 1.367(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 C15 1.384(5) .
C14 H14 0.9400 .
C15 C16 1.384(5) .
C15 H15 0.9400 .
C16 C17 1.377(5) .
C16 C24 1.499(5) .
C17 C18 1.394(5) .
C17 H17 0.9400 .
C18 C19 1.471(5) .
C19 C20 1.388(5) .
C20 C21 1.368(5) .
C20 H20 0.9400 .
C21 C22 1.382(5) .
C21 C26 1.504(5) .
C22 C23 1.383(5) .
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 1.386(5) .
C28 H28 0.9400 .
C29 C30 1.374(5) .
C29 H29 0.9400 .
C30 C31 1.390(5) .
C30 C38 1.502(5) .
C31 C32 1.388(4) .
C31 H31 0.9400 .
C32 C33 1.479(4) .
C33 C34 1.389(4) .
C34 C35 1.384(5) .
C34 H34 0.9400 .
C35 C36 1.388(5) .
C35 C40 1.498(5) .
C36 C37 1.370(5) .
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 1.576(4) .
P1 F3 1.586(3) .
P1 F5 1.587(4) .
P1 F4 1.590(4) .
P1 F6 1.597(3) .
P1 F1 1.599(3) .
C1S O1S 1.483(9) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C1S H1S3 0.9700 .
O1S H1S 0.8501 .
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 37.7(5) .
N10 Co1 N1 C1 -148.2(5) .
N2 Co1 N1 C1 -58.5(5) 3_677
N12 Co1 N1 C1 113.8(5) .
N11 Co1 N1 C1 -113.2(7) .
C1 Fe1 N4 C4 -45.7(3) .
C2 Fe1 N4 C4 156(2) .
C3 Fe1 N4 C4 42.2(3) .
N6 Fe1 N4 C4 -136.6(3) .
N8 Fe1 N4 C4 134.7(3) .
C1 Fe1 N4 N5 135.4(2) .
C2 Fe1 N4 N5 -23(2) .
C3 Fe1 N4 N5 -136.7(2) .
N6 Fe1 N4 N5 44.5(2) .
N8 Fe1 N4 N5 -44.2(2) .
C4 N4 N5 C6 -0.3(4) .
Fe1 N4 N5 C6 178.9(2) .
C4 N4 N5 B1 -179.5(3) .
Fe1 N4 N5 B1 -0.3(4) .
N9 B1 N5 C6 -122.9(4) .
N7 B1 N5 C6 125.5(4) .
C13 B1 N5 C6 2.0(5) .
N9 B1 N5 N4 56.2(3) .
N7 B1 N5 N4 -55.4(4) .
C13 B1 N5 N4 -178.9(3) .
C1 Fe1 N6 C7 43.5(3) .
C2 Fe1 N6 C7 -49.4(3) .
C3 Fe1 N6 C7 -8(4) .
N4 Fe1 N6 C7 133.4(3) .
N8 Fe1 N6 C7 -138.4(3) .
C1 Fe1 N6 N7 -133.3(2) .
C2 Fe1 N6 N7 133.8(2) .
C3 Fe1 N6 N7 176(43) .
N4 Fe1 N6 N7 -43.4(2) .
N8 Fe1 N6 N7 44.8(2) .
C7 N6 N7 C9 -0.8(4) .
Fe1 N6 N7 C9 176.7(2) .
C7 N6 N7 B1 -178.7(3) .
Fe1 N6 N7 B1 -1.1(4) .
N5 B1 N7 C9 -120.8(4) .
N9 B1 N7 C9 128.2(4) .
C13 B1 N7 C9 3.6(5) .
N5 B1 N7 N6 56.5(4) .
N9 B1 N7 N6 -54.5(4) .
C13 B1 N7 N6 -179.1(3) .
C1 Fe1 N8 C10 -143(3) .
C2 Fe1 N8 C10 48.5(3) .
C3 Fe1 N8 C10 -39.8(3) .
N6 Fe1 N8 C10 138.9(3) .
N4 Fe1 N8 C10 -132.6(3) .
C1 Fe1 N8 N9 33(4) .
C2 Fe1 N8 N9 -134.9(2) .
C3 Fe1 N8 N9 136.9(2) .
N6 Fe1 N8 N9 -44.5(2) .
N4 Fe1 N8 N9 44.0(2) .
C10 N8 N9 C12 0.9(4) .
Fe1 N8 N9 C12 -176.5(2) .
C10 N8 N9 B1 177.8(3) .
Fe1 N8 N9 B1 0.5(4) .
N5 B1 N9 C12 119.8(4) .
N7 B1 N9 C12 -129.1(4) .
C13 B1 N9 C12 -5.2(5) .
N5 B1 N9 N8 -56.4(3) .
N7 B1 N9 N8 54.8(4) .
C13 B1 N9 N8 178.6(3) .
N13 Co1 N10 C14 113.1(9) .
N1 Co1 N10 C14 -4.7(3) .
N2 Co1 N10 C14 -90.8(3) 3_677
N12 Co1 N10 C14 85.8(3) .
N11 Co1 N10 C14 -179.4(3) .
N13 Co1 N10 C18 -75.4(9) .
N1 Co1 N10 C18 166.8(2) .
N2 Co1 N10 C18 80.7(2) 3_677
N12 Co1 N10 C18 -102.7(2) .
N11 Co1 N10 C18 -7.9(2) .
N13 Co1 N11 C23 -2.7(3) .
N10 Co1 N11 C23 -176.4(3) .
N1 Co1 N11 C23 147.7(6) .
N2 Co1 N11 C23 93.1(3) 3_677
N12 Co1 N11 C23 -79.7(3) .
N13 Co1 N11 C19 178.8(2) .
N10 Co1 N11 C19 5.1(2) .
N1 Co1 N11 C19 -30.8(8) .
N2 Co1 N11 C19 -85.3(2) 3_677
N12 Co1 N11 C19 101.8(2) .
N13 Co1 N12 C28 -178.0(3) .
N10 Co1 N12 C28 -1.2(3) .
N1 Co1 N12 C28 94.5(3) .
N2 Co1 N12 C28 156.3(6) 3_677
N11 Co1 N12 C28 -78.9(3) .
N13 Co1 N12 C32 15.1(2) .
N10 Co1 N12 C32 -168.0(2) .
N1 Co1 N12 C32 -72.4(2) .
N2 Co1 N12 C32 -10.6(8) 3_677
N11 Co1 N12 C32 114.3(2) .
N10 Co1 N13 C37 148.8(8) .
N1 Co1 N13 C37 -93.0(3) .
N2 Co1 N13 C37 -7.2(3) 3_677
N12 Co1 N13 C37 176.6(3) .
N11 Co1 N13 C37 82.5(3) .
N10 Co1 N13 C33 -40.5(10) .
N1 Co1 N13 C33 77.7(2) .
N2 Co1 N13 C33 163.5(2) 3_677
N12 Co1 N13 C33 -12.7(2) .
N11 Co1 N13 C33 -106.8(2) .
Co1 N1 C1 Fe1 -43(3) .
C2 Fe1 C1 N1 144(2) .
C3 Fe1 C1 N1 -128(2) .
N6 Fe1 C1 N1 54(2) .
N4 Fe1 C1 N1 -35(2) .
N8 Fe1 C1 N1 -24(5) .
Co1 N2 C2 Fe1 36(2) 3_677
C1 Fe1 C2 N2 -144(2) .
C3 Fe1 C2 N2 129(2) .
N6 Fe1 C2 N2 -53(2) .
N4 Fe1 C2 N2 14(4) .
N8 Fe1 C2 N2 36(2) .
C1 Fe1 C3 N3 -57(21) .
C2 Fe1 C3 N3 36(21) .
N6 Fe1 C3 N3 -6(24) .
N4 Fe1 C3 N3 -147(21) .
N8 Fe1 C3 N3 125(21) .
N5 N4 C4 C5 0.4(4) .
Fe1 N4 C4 C5 -178.6(2) .
N4 C4 C5 C6 -0.4(4) .
N4 N5 C6 C5 0.0(4) .
B1 N5 C6 C5 179.2(3) .
C4 C5 C6 N5 0.2(4) .
N7 N6 C7 C8 0.7(4) .
Fe1 N6 C7 C8 -176.4(2) .
N6 C7 C8 C9 -0.3(4) .
N6 N7 C9 C8 0.7(4) .
B1 N7 C9 C8 178.2(3) .
C7 C8 C9 N7 -0.3(4) .
N9 N8 C10 C11 -0.9(4) .
Fe1 N8 C10 C11 176.0(2) .
N8 C10 C11 C12 0.6(4) .
N8 N9 C12 C11 -0.5(4) .
B1 N9 C12 C11 -177.0(3) .
C10 C11 C12 N9 0.0(4) .
C18 N10 C14 C15 -0.8(5) .
Co1 N10 C14 C15 170.5(2) .
N10 C14 C15 C16 -1.0(5) .
C14 C15 C16 C17 2.0(5) .
C14 C15 C16 C24 -177.5(3) .
C15 C16 C17 C18 -1.4(5) .
C24 C16 C17 C18 178.2(3) .
C14 N10 C18 C17 1.5(5) .
Co1 N10 C18 C17 -170.6(3) .
C14 N10 C18 C19 -178.6(3) .
Co1 N10 C18 C19 9.4(4) .
C16 C17 C18 N10 -0.4(5) .
C16 C17 C18 C19 179.6(3) .
C23 N11 C19 C20 0.1(5) .
Co1 N11 C19 C20 178.7(3) .
C23 N11 C19 C18 179.4(3) .
Co1 N11 C19 C18 -1.9(4) .
N10 C18 C19 N11 -4.9(4) .
C17 C18 C19 N11 175.0(3) .
N10 C18 C19 C20 174.4(3) .
C17 C18 C19 C20 -5.6(5) .
N11 C19 C20 C21 0.5(5) .
C18 C19 C20 C21 -178.8(3) .
C19 C20 C21 C22 -0.4(6) .
C19 C20 C21 C26 178.7(3) .
C20 C21 C22 C23 -0.3(6) .
C26 C21 C22 C23 -179.3(4) .
C19 N11 C23 C22 -0.9(5) .
Co1 N11 C23 C22 -179.3(3) .
C21 C22 C23 N11 0.9(6) .
C25 O2 C24 O1 -1.9(8) .
C25 O2 C24 C16 -179.6(5) .
C17 C16 C24 O1 176.9(4) .
C15 C16 C24 O1 -3.6(6) .
C17 C16 C24 O2 -5.4(6) .
C15 C16 C24 O2 174.1(4) .
C27 O4 C26 O3 0.3(7) .
C27 O4 C26 C21 179.8(4) .
C20 C21 C26 O3 14.6(7) .
C22 C21 C26 O3 -166.4(5) .
C20 C21 C26 O4 -164.9(4) .
C22 C21 C26 O4 14.1(6) .
C32 N12 C28 C29 1.9(5) .
Co1 N12 C28 C29 -164.5(3) .
N12 C28 C29 C30 1.4(6) .
C28 C29 C30 C31 -3.2(5) .
C28 C29 C30 C38 174.4(3) .
C29 C30 C31 C32 1.7(5) .
C38 C30 C31 C32 -176.0(3) .
C28 N12 C32 C31 -3.5(5) .
Co1 N12 C32 C31 164.3(2) .
C28 N12 C32 C33 176.9(3) .
Co1 N12 C32 C33 -15.3(3) .
C30 C31 C32 N12 1.7(5) .
C30 C31 C32 C33 -178.7(3) .
C37 N13 C33 C34 -0.5(5) .
Co1 N13 C33 C34 -171.7(2) .
C37 N13 C33 C32 180.0(3) .
Co1 N13 C33 C32 8.7(3) .
N12 C32 C33 N13 4.5(4) .
C31 C32 C33 N13 -175.2(3) .
N12 C32 C33 C34 -175.1(3) .
C31 C32 C33 C34 5.3(5) .
N13 C33 C34 C35 1.0(5) .
C32 C33 C34 C35 -179.5(3) .
C33 C34 C35 C36 -1.5(5) .
C33 C34 C35 C40 178.9(3) .
C34 C35 C36 C37 1.6(5) .
C40 C35 C36 C37 -178.8(3) .
C33 N13 C37 C36 0.6(5) .
Co1 N13 C37 C36 171.0(3) .
C35 C36 C37 N13 -1.2(5) .
C39 O6 C38 O5 -5.3(7) .
C39 O6 C38 C30 176.4(4) .
C29 C30 C38 O5 -167.3(4) .
C31 C30 C38 O5 10.3(6) .
C29 C30 C38 O6 11.0(5) .
C31 C30 C38 O6 -171.4(3) .
C41 O8 C40 O7 1.6(7) .
C41 O8 C40 C35 -179.7(4) .
C34 C35 C40 O7 5.1(6) .
C36 C35 C40 O7 -174.4(4) .
C34 C35 C40 O8 -173.6(3) .
C36 C35 C40 O8 6.8(5) .
