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#$Date: 2023-05-05 05:55:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062338.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_7062338
loop_
_publ_author_name
'Srivastava, Devyani'
'Singh, Amita'
'Kociok-Köhn, Gabriele'
'Gosavi, Suresh W.'
'Chauhan, Ratna'
'Ashokkumar, Muthupandian'
'Kumar, Abhinav'
'Muddassir, Mohd.'
_publ_section_title
;
 New heteroleptic 1,2-bis(diphenylphosphino)ethane appended cobalt(iii)
 ferrocene dithiocarbamates as sensitizers in dye-sensitized solar cells
 (DSSCs)
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6420
_journal_page_last               6432
_journal_paper_doi               10.1039/D2NJ04736E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C64 H58 Co Fe2 N2 P2 S4, F6 P'
_chemical_formula_sum            'C64 H58 Co F6 Fe2 N2 P3 S4'
_chemical_formula_weight         1360.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1459(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.86786(12)
_cell_length_b                   34.4858(6)
_cell_length_c                   16.0310(3)
_cell_measurement_reflns_used    17375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7870
_cell_measurement_theta_min      4.7300
_cell_volume                     5999.15(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.066
_diffrn_reflns_theta_min         3.768
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         11924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0510
_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/[σ²(Fo²)+(0.0663P)²+6.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10171
_reflns_number_total             11924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04736e2.cif
_cod_data_source_block           s22gkk3
_cod_depositor_comments
'Adding full bibliography for 7062338--7062339.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062338
_shelx_shelxl_version_number     2018/3
_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_min   0.163
_shelx_estimated_absorpt_t_max   0.552
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_oxdiff_exptl_absorpt_empirical_full_max 1.845
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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
Co Co 0.30236(4) 0.39484(2) 0.70841(3) 0.03069(12) Uani 1 1 d . . . . .
Fe2 Fe 0.80406(5) 0.53055(2) 0.80655(5) 0.0612(2) Uani 1 1 d . . . . .
P1 P 0.12372(7) 0.36269(2) 0.71056(6) 0.03796(19) Uani 1 1 d . . . . .
P2 P 0.23355(7) 0.41873(2) 0.58548(5) 0.03557(18) Uani 1 1 d . . . . .
S1 S 0.40190(6) 0.34293(2) 0.65847(5) 0.03386(16) Uani 1 1 d . . . . .
S2 S 0.37129(7) 0.36200(2) 0.82582(5) 0.03761(17) Uani 1 1 d . . . . .
S3 S 0.47114(6) 0.43472(2) 0.70726(5) 0.03783(18) Uani 1 1 d . . . . .
S4 S 0.24376(7) 0.44905(2) 0.77537(5) 0.03887(18) Uani 1 1 d . . . . .
C1 C 0.0679(3) 0.40827(11) 0.5748(2) 0.0444(8) Uani 1 1 d . . . . .
H1A H 0.021882 0.427053 0.607901 0.053 Uiso 1 1 calc R U . . .
H1B H 0.037991 0.410418 0.515559 0.053 Uiso 1 1 calc R U . . .
C2 C 0.0478(3) 0.36741(12) 0.6063(3) 0.0490(9) Uani 1 1 d . . . . .
H2A H 0.082680 0.348388 0.567851 0.059 Uiso 1 1 calc R U . . .
H2B H -0.041503 0.362209 0.608805 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1244(3) 0.31023(11) 0.7287(3) 0.0561(11) Uani 1 1 d . . . . .
C4 C 0.1574(3) 0.28554(12) 0.6646(4) 0.0734(16) Uani 1 1 d . . . . .
H4 H 0.178504 0.295814 0.612278 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1589(4) 0.24550(15) 0.6783(6) 0.113(3) Uani 1 1 d . . . . .
H5 H 0.181225 0.228609 0.634819 0.136 Uiso 1 1 calc R U . . .
C6 C 0.1295(5) 0.23055(16) 0.7517(7) 0.126(4) Uani 1 1 d . . . . .
H6 H 0.132222 0.203299 0.760299 0.152 Uiso 1 1 calc R U . . .
C7 C 0.0953(6) 0.25474(18) 0.8145(6) 0.110(3) Uani 1 1 d . . . . .
H7 H 0.073070 0.244002 0.866166 0.132 Uiso 1 1 calc R U . . .
C8 C 0.0929(4) 0.29506(14) 0.8034(4) 0.0789(16) Uani 1 1 d . . . . .
H8 H 0.069723 0.311640 0.847163 0.095 Uiso 1 1 calc R U . . .
C9 C 0.0159(3) 0.38139(10) 0.7849(3) 0.0441(8) Uani 1 1 d . . . . .
C10 C 0.0591(3) 0.39142(12) 0.8647(3) 0.0521(9) Uani 1 1 d . . . . .
H10 H 0.144726 0.389600 0.879562 0.063 Uiso 1 1 calc R U . . .
C11 C -0.0214(4) 0.40416(14) 0.9237(3) 0.0625(11) Uani 1 1 d . . . . .
H11 H 0.009069 0.410493 0.978705 0.075 Uiso 1 1 calc R U . . .
C12 C -0.1449(4) 0.40751(15) 0.9019(3) 0.0687(13) Uani 1 1 d . . . . .
H12 H -0.199601 0.416600 0.941790 0.082 Uiso 1 1 calc R U . . .
C13 C -0.1898(4) 0.39785(14) 0.8232(3) 0.0643(12) Uani 1 1 d . . . . .
H13 H -0.275377 0.400284 0.808812 0.077 Uiso 1 1 calc R U . . .
C14 C -0.1098(3) 0.38436(12) 0.7637(3) 0.0545(10) Uani 1 1 d . . . . .
H14 H -0.141296 0.377303 0.709392 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3038(3) 0.39528(11) 0.4987(2) 0.0430(8) Uani 1 1 d . . . . .
C16 C 0.2354(4) 0.37948(16) 0.4319(3) 0.0692(14) Uani 1 1 d . . . . .
H16 H 0.147892 0.380062 0.430738 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2953(5) 0.3627(2) 0.3665(3) 0.095(2) Uani 1 1 d . . . . .
H17 H 0.248233 0.352275 0.320139 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4212(5) 0.3611(2) 0.3681(3) 0.0871(19) Uani 1 1 d . . . . .
H18 H 0.460821 0.349366 0.323204 0.104 Uiso 1 1 calc R U . . .
C19 C 0.4901(4) 0.37627(15) 0.4339(3) 0.0624(11) Uani 1 1 d . . . . .
H19 H 0.577476 0.375143 0.434968 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4319(3) 0.39328(12) 0.4990(2) 0.0476(8) Uani 1 1 d . . . . .
H20 H 0.479981 0.403792 0.544872 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2417(3) 0.47034(11) 0.5614(2) 0.0422(7) Uani 1 1 d . . . . .
C22 C 0.1586(3) 0.49618(11) 0.5943(2) 0.0468(8) Uani 1 1 d . . . . .
H22 H 0.099458 0.486807 0.630876 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1607(4) 0.53512(12) 0.5748(3) 0.0544(9) Uani 1 1 d . . . . .
H23 H 0.103168 0.552281 0.597813 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2461(4) 0.54915(13) 0.5222(3) 0.0602(11) Uani 1 1 d . . . . .
H24 H 0.247645 0.575980 0.508825 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3298(4) 0.52399(14) 0.4887(3) 0.0659(12) Uani 1 1 d . . . . .
H25 H 0.388126 0.533562 0.451760 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3286(4) 0.48500(12) 0.5088(3) 0.0550(10) Uani 1 1 d . . . . .
H26 H 0.387484 0.468058 0.486612 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4224(2) 0.32715(9) 0.7598(2) 0.0341(6) Uani 1 1 d . . . . .
C28 C 0.4757(3) 0.28084(11) 0.8706(2) 0.0452(8) Uani 1 1 d . . . . .
H28A H 0.431891 0.255872 0.876183 0.054 Uiso 1 1 calc R U . . .
H28B H 0.433687 0.300387 0.904256 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6069(3) 0.27628(11) 0.9052(2) 0.0445(8) Uani 1 1 d . . . . .
C30 C 0.6526(4) 0.24002(14) 0.9284(3) 0.0739(15) Uani 1 1 d . . . . .
H30 H 0.601308 0.217785 0.921959 0.089 Uiso 1 1 calc R U . . .
C31 C 0.7722(5) 0.23620(18) 0.9607(5) 0.104(3) Uani 1 1 d . . . . .
H31 H 0.802368 0.211448 0.977983 0.125 Uiso 1 1 calc R U . . .
C32 C 0.8476(5) 0.2679(2) 0.9681(4) 0.099(2) Uani 1 1 d . . . . .
H32 H 0.930080 0.265069 0.990177 0.119 Uiso 1 1 calc R U . . .
C33 C 0.8046(5) 0.30373(17) 0.9438(3) 0.0800(16) Uani 1 1 d . . . . .
H33 H 0.857294 0.325689 0.948836 0.096 Uiso 1 1 calc R U . . .
C34 C 0.6844(4) 0.30792(12) 0.9118(3) 0.0585(10) Uani 1 1 d . . . . .
H34 H 0.655150 0.332730 0.894211 0.070 Uiso 1 1 calc R U . . .
C35 C 0.4997(3) 0.26363(10) 0.7198(2) 0.0379(7) Uani 1 1 d . . . . .
H35A H 0.428784 0.260173 0.679059 0.046 Uiso 1 1 calc R U . A 1
H35B H 0.514982 0.238479 0.748333 0.046 Uiso 1 1 calc R U . A 1
N1 N 0.4670(2) 0.29281(8) 0.78249(18) 0.0379(6) Uani 1 1 d . . . . .
Fe1 Fe 0.71745(18) 0.23317(11) 0.61654(17) 0.0356(7) Uani 0.603(19) 1 d . . P B
1
C36 C 0.6130(4) 0.2745(3) 0.6728(4) 0.034(2) Uani 0.603(19) 1 d G . P B 1
C37 C 0.6100(7) 0.2827(3) 0.5859(5) 0.043(2) Uani 0.603(19) 1 d G . P B 1
H37 H 0.538315 0.283581 0.549229 0.052 Uiso 0.603(19) 1 calc R U P B 1
C38 C 0.7328(9) 0.2893(2) 0.5634(5) 0.053(2) Uani 0.603(19) 1 d G . P B 1
H38 H 0.757759 0.295377 0.509103 0.064 Uiso 0.603(19) 1 calc R U P B 1
C39 C 0.8118(5) 0.2852(3) 0.6364(6) 0.055(3) Uani 0.603(19) 1 d G . P B 1
H39 H 0.898833 0.288017 0.639536 0.066 Uiso 0.603(19) 1 calc R U P B 1
C40 C 0.7377(5) 0.2760(3) 0.7040(5) 0.045(2) Uani 0.603(19) 1 d G . P B 1
H40 H 0.766578 0.271673 0.760274 0.054 Uiso 0.603(19) 1 calc R U P B 1
C41 C 0.6398(6) 0.1853(3) 0.5653(6) 0.055(3) Uani 0.603(19) 1 d G . P B 1
H41 H 0.558621 0.182314 0.541057 0.066 Uiso 0.603(19) 1 calc R U P B 1
C42 C 0.7460(8) 0.1952(3) 0.5221(4) 0.051(2) Uani 0.603(19) 1 d G . P B 1
H42 H 0.748285 0.200122 0.463908 0.061 Uiso 0.603(19) 1 calc R U P B 1
C43 C 0.8481(6) 0.1966(3) 0.5812(6) 0.059(3) Uani 0.603(19) 1 d G . P B 1
H43 H 0.930723 0.202587 0.569499 0.071 Uiso 0.603(19) 1 calc R U P B 1
C44 C 0.8051(8) 0.1875(3) 0.6609(5) 0.061(3) Uani 0.603(19) 1 d G . P B 1
H44 H 0.853812 0.186301 0.711906 0.073 Uiso 0.603(19) 1 calc R U P B 1
C45 C 0.6763(8) 0.1805(3) 0.6511(6) 0.057(3) Uani 0.603(19) 1 d G . P B 1
H45 H 0.623840 0.173772 0.694328 0.069 Uiso 0.603(19) 1 calc R U P B 1
Fe1A Fe 0.7131(6) 0.2290(3) 0.6196(4) 0.075(2) Uani 0.397(19) 1 d . . P B 2
C36A C 0.6204(6) 0.2674(5) 0.6864(8) 0.034(3) Uani 0.397(19) 1 d G . P B 2
C37A C 0.6494(12) 0.2818(4) 0.6069(9) 0.050(3) Uani 0.397(19) 1 d G . P B 2
H37A H 0.591792 0.290424 0.564168 0.059 Uiso 0.397(19) 1 calc R U P B 2
C38A C 0.7795(12) 0.2810(4) 0.6025(12) 0.066(5) Uani 0.397(19) 1 d G . P B 2
H38A H 0.824238 0.289071 0.556227 0.079 Uiso 0.397(19) 1 calc R U P B 2
C39A C 0.8309(6) 0.2661(5) 0.6793(12) 0.069(5) Uani 0.397(19) 1 d G . P B 2
H39A H 0.916162 0.262471 0.693418 0.083 Uiso 0.397(19) 1 calc R U P B 2
C40A C 0.7326(9) 0.2577(5) 0.7312(8) 0.052(4) Uani 0.397(19) 1 d G . P B 2
H40A H 0.740529 0.247385 0.786147 0.062 Uiso 0.397(19) 1 calc R U P B 2
C41A C 0.5984(17) 0.1822(5) 0.5837(12) 0.065(5) Uani 0.397(19) 1 d G . P B 2
H41A H 0.511241 0.183500 0.575427 0.079 Uiso 0.397(19) 1 calc R U P B 2
C42A C 0.685(2) 0.1920(4) 0.5240(7) 0.082(7) Uani 0.397(19) 1 d G . P B 2
H42A H 0.666037 0.201054 0.468778 0.098 Uiso 0.397(19) 1 calc R U P B 2
C43A C 0.805(2) 0.1859(4) 0.5612(10) 0.070(5) Uani 0.397(19) 1 d G . P B 2
H43A H 0.880434 0.190204 0.535357 0.084 Uiso 0.397(19) 1 calc R U P B 2
C44A C 0.7926(15) 0.1724(4) 0.6440(9) 0.071(5) Uani 0.397(19) 1 d G . P B 2
H44A H 0.858143 0.165945 0.683154 0.085 Uiso 0.397(19) 1 calc R U P B 2
C45A C 0.6648(16) 0.1700(5) 0.6578(8) 0.062(5) Uani 0.397(19) 1 d G . P B 2
H45A H 0.629969 0.161802 0.707919 0.075 Uiso 0.397(19) 1 calc R U P B 2
C46 C 0.3807(3) 0.46979(10) 0.7492(2) 0.0415(7) Uani 1 1 d . . . . .
C47 C 0.3156(4) 0.53553(13) 0.7821(3) 0.0645(13) Uani 1 1 d . . . . .
H47A H 0.239718 0.521641 0.796114 0.077 Uiso 1 1 calc R U . . .
H47B H 0.294288 0.552724 0.733977 0.077 Uiso 1 1 calc R U . . .
C48 C 0.3594(3) 0.56003(10) 0.8557(2) 0.0425(8) Uani 1 1 d . . . . .
C49 C 0.4056(4) 0.54396(13) 0.9304(3) 0.0572(11) Uani 1 1 d . . . . .
H49 H 0.406747 0.516607 0.937306 0.069 Uiso 1 1 calc R U . . .
C50 C 0.4501(4) 0.56771(18) 0.9946(3) 0.0694(14) Uani 1 1 d . . . . .
H50 H 0.484218 0.556753 1.045130 0.083 Uiso 1 1 calc R U . . .
C51 C 0.4447(5) 0.60708(18) 0.9850(3) 0.0776(16) Uani 1 1 d . . . . .
H51 H 0.475099 0.623482 1.029045 0.093 Uiso 1 1 calc R U . . .
C52 C 0.3960(4) 0.62300(13) 0.9125(3) 0.0675(13) Uani 1 1 d . . . . .
H52 H 0.391029 0.650378 0.906667 0.081 Uiso 1 1 calc R U . . .
C53 C 0.3541(4) 0.59942(11) 0.8482(3) 0.0493(8) Uani 1 1 d . . . . .
H53 H 0.320996 0.610650 0.797681 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5271(3) 0.52207(11) 0.7310(3) 0.0515(9) Uani 1 1 d . . . . .
H54A H 0.512524 0.546515 0.699669 0.062 Uiso 1 1 calc R U . . .
H54B H 0.563486 0.503139 0.693055 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6170(3) 0.52956(11) 0.8043(3) 0.0463(8) Uani 1 1 d . . . . .
C56 C 0.6607(3) 0.56668(13) 0.8317(3) 0.0529(9) Uani 1 1 d . . . . .
H56 H 0.641421 0.590921 0.806087 0.063 Uiso 1 1 calc R U . . .
C57 C 0.7381(4) 0.5606(2) 0.9043(3) 0.0793(16) Uani 1 1 d . . . . .
H57 H 0.780509 0.580173 0.936170 0.095 Uiso 1 1 calc R U . . .
C58 C 0.7416(4) 0.5199(2) 0.9215(3) 0.087(2) Uani 1 1 d . . . . .
H58 H 0.786298 0.507753 0.966878 0.105 Uiso 1 1 calc R U . . .
C59 C 0.6670(4) 0.50116(15) 0.8593(3) 0.0661(13) Uani 1 1 d . . . . .
H59 H 0.652893 0.474021 0.855130 0.079 Uiso 1 1 calc R U . . .
C60 C 0.8800(7) 0.4939(3) 0.7215(6) 0.121(3) Uani 1 1 d . . . . .
C61 C 0.8581(6) 0.5285(2) 0.6858(5) 0.100(2) Uani 1 1 d . . . . .
C62 C 0.9194(4) 0.55762(18) 0.7297(4) 0.0836(18) Uani 1 1 d . . . . .
H62 H 0.917879 0.584356 0.715389 0.100 Uiso 1 1 calc R U . . .
C63 C 0.9862(4) 0.5408(3) 0.8011(5) 0.118(3) Uani 1 1 d . . . . .
H63 H 1.036245 0.553307 0.843494 0.142 Uiso 1 1 calc R U . . .
C64 C 0.9572(6) 0.4993(2) 0.7915(6) 0.126(4) Uani 1 1 d . . . . .
H64 H 0.987084 0.479310 0.828037 0.151 Uiso 1 1 calc R U . . .
N2 N 0.4080(3) 0.50691(9) 0.7574(2) 0.0524(8) Uani 1 1 d . . . . .
P3 P 0.12714(16) 0.65302(5) 0.66205(15) 0.0399(4) Uani 0.683(5) 1 d . . P C 1
F1 F 0.1248(4) 0.61166(11) 0.7050(3) 0.0772(14) Uani 0.683(5) 1 d . . P C 1
F2 F 0.0979(6) 0.63288(19) 0.5742(3) 0.091(2) Uani 0.683(5) 1 d . . P C 1
F3 F 0.1314(5) 0.69405(11) 0.6184(3) 0.0739(13) Uani 0.683(5) 1 d . . P C 1
F4 F 0.1536(4) 0.67215(13) 0.7505(3) 0.0583(10) Uani 0.683(5) 1 d . . P C 1
F5 F 0.2714(6) 0.6478(2) 0.6547(5) 0.067(2) Uani 0.683(5) 1 d . . P C 1
F6 F -0.0175(3) 0.65767(13) 0.6725(3) 0.0748(13) Uani 0.683(5) 1 d . . P C 1
P3A P 0.1564(4) 0.65791(11) 0.6185(5) 0.0540(13) Uani 0.317(5) 1 d . . P C 2
F1A F 0.0823(13) 0.6200(3) 0.6338(14) 0.121(6) Uani 0.317(5) 1 d . . P C 2
F2A F 0.1998(10) 0.6398(3) 0.5340(6) 0.076(3) Uani 0.317(5) 1 d . . P C 2
F3A F 0.2287(13) 0.6959(4) 0.6001(8) 0.112(5) Uani 0.317(5) 1 d . . P C 2
F4A F 0.1105(12) 0.6771(4) 0.6996(11) 0.114(5) Uani 0.317(5) 1 d . . P C 2
F5A F 0.2721(19) 0.6410(8) 0.6614(11) 0.142(11) Uani 0.317(5) 1 d . . P C 2
F6A F 0.0421(10) 0.6745(4) 0.5609(10) 0.124(6) Uani 0.317(5) 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
P2 Co P1 86.99(4) . . ?
P2 Co S1 97.09(3) . . ?
P1 Co S1 92.61(3) . . ?
P2 Co S4 91.41(4) . . ?
P1 Co S4 97.76(3) . . ?
S1 Co S4 166.93(4) . . ?
P2 Co S2 171.99(4) . . ?
P1 Co S2 89.27(3) . . ?
S1 Co S2 75.99(3) . . ?
S4 Co S2 96.12(4) . . ?
P2 Co S3 90.05(4) . . ?
P1 Co S3 172.84(4) . . ?
S1 Co S3 94.22(3) . . ?
S4 Co S3 75.79(3) . . ?
S2 Co S3 94.45(3) . . ?
C64 Fe2 C63 42.9(3) . . ?
C64 Fe2 C59 114.5(2) . . ?
C63 Fe2 C59 148.4(3) . . ?
C64 Fe2 C58 109.4(3) . . ?
C63 Fe2 C58 116.6(3) . . ?
C59 Fe2 C58 40.6(2) . . ?
C64 Fe2 C55 145.5(3) . . ?
C63 Fe2 C55 170.2(3) . . ?
C59 Fe2 C55 40.59(16) . . ?
C58 Fe2 C55 68.26(18) . . ?
C64 Fe2 C62 68.4(2) . . ?
C63 Fe2 C62 41.8(3) . . ?
C59 Fe2 C62 167.3(3) . . ?
C58 Fe2 C62 151.7(3) . . ?
C55 Fe2 C62 130.3(2) . . ?
C64 Fe2 C57 133.8(4) . . ?
C63 Fe2 C57 109.3(3) . . ?
C59 Fe2 C57 68.7(2) . . ?
C58 Fe2 C57 41.1(3) . . ?
C55 Fe2 C57 68.23(17) . . ?
C62 Fe2 C57 119.1(3) . . ?
C64 Fe2 C56 173.0(4) . . ?
C63 Fe2 C56 131.3(3) . . ?
C59 Fe2 C56 68.77(18) . . ?
C58 Fe2 C56 68.6(2) . . ?
C55 Fe2 C56 40.89(15) . . ?
C62 Fe2 C56 109.9(2) . . ?
C57 Fe2 C56 40.39(19) . . ?
C64 Fe2 C61 65.6(3) . . ?
C63 Fe2 C61 68.5(3) . . ?
C59 Fe2 C61 129.1(3) . . ?
C58 Fe2 C61 167.2(3) . . ?
C55 Fe2 C61 108.7(2) . . ?
C62 Fe2 C61 39.4(3) . . ?
C57 Fe2 C61 150.6(3) . . ?
C56 Fe2 C61 117.8(3) . . ?
C64 Fe2 C60 39.5(4) . . ?
C63 Fe2 C60 69.5(3) . . ?
C59 Fe2 C60 107.4(3) . . ?
C58 Fe2 C60 130.9(3) . . ?
C55 Fe2 C60 114.4(3) . . ?
C62 Fe2 C60 66.3(3) . . ?
C57 Fe2 C60 171.1(3) . . ?
C56 Fe2 C60 146.8(3) . . ?
C61 Fe2 C60 37.9(3) . . ?
C2 P1 C3 103.3(2) . . ?
C2 P1 C9 106.84(17) . . ?
C3 P1 C9 103.98(19) . . ?
C2 P1 Co 106.86(13) . . ?
C3 P1 Co 119.72(11) . . ?
C9 P1 Co 114.96(12) . . ?
C15 P2 C21 104.17(17) . . ?
C15 P2 C1 107.03(17) . . ?
C21 P2 C1 103.35(16) . . ?
C15 P2 Co 112.29(12) . . ?
C21 P2 Co 122.04(12) . . ?
C1 P2 Co 106.84(12) . . ?
C27 S1 Co 87.45(11) . . ?
C27 S2 Co 86.64(11) . . ?
C46 S3 Co 86.80(11) . . ?
C46 S4 Co 87.59(12) . . ?
C2 C1 P2 108.1(2) . . ?
C2 C1 H1A 110.1 . . ?
P2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P1 108.7(2) . . ?
C1 C2 H2A 109.9 . . ?
P1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C8 C3 C4 119.8(4) . . ?
C8 C3 P1 121.2(4) . . ?
C4 C3 P1 119.0(4) . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.2(7) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 P1 119.5(3) . . ?
C14 C9 P1 121.4(3) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.6(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 P2 122.6(3) . . ?
C20 C15 P2 118.8(3) . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 P2 120.2(3) . . ?
C26 C21 P2 121.6(3) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N1 C27 S2 125.7(3) . . ?
N1 C27 S1 124.8(3) . . ?
S2 C27 S1 109.44(18) . . ?
N1 C28 C29 113.0(3) . . ?
N1 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N1 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 119.0(4) . . ?
C34 C29 C28 120.4(4) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.4(4) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36A C35 N1 116.5(7) . . ?
N1 C35 C36 113.5(4) . . ?
N1 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N1 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C27 N1 C28 121.3(3) . . ?
C27 N1 C35 121.4(3) . . ?
C28 N1 C35 117.2(3) . . ?
C44 Fe1 C45 42.6(2) . . ?
C44 Fe1 C43 42.03(17) . . ?
C45 Fe1 C43 70.9(3) . . ?
C44 Fe1 C41 70.8(3) . . ?
C45 Fe1 C41 41.9(2) . . ?
C43 Fe1 C41 69.9(2) . . ?
C44 Fe1 C42 70.3(2) . . ?
C45 Fe1 C42 70.2(3) . . ?
C43 Fe1 C42 41.14(15) . . ?
C41 Fe1 C42 41.08(17) . . ?
C44 Fe1 C40 107.5(3) . . ?
C45 Fe1 C40 119.7(4) . . ?
C43 Fe1 C40 126.7(3) . . ?
C41 Fe1 C40 154.6(4) . . ?
C42 Fe1 C40 163.8(3) . . ?
C44 Fe1 C36 131.8(3) . . ?
C45 Fe1 C36 112.2(3) . . ?
C43 Fe1 C36 167.1(3) . . ?
C41 Fe1 C36 121.2(3) . . ?
C42 Fe1 C36 151.6(3) . . ?
C40 Fe1 C36 40.52(15) . . ?
C44 Fe1 C39 114.4(4) . . ?
C45 Fe1 C39 150.9(5) . . ?
C43 Fe1 C39 103.6(3) . . ?
C41 Fe1 C39 164.4(4) . . ?
C42 Fe1 C39 125.0(4) . . ?
C40 Fe1 C39 40.29(13) . . ?
C36 Fe1 C39 67.4(2) . . ?
C44 Fe1 C37 171.4(4) . . ?
C45 Fe1 C37 133.2(4) . . ?
C43 Fe1 C37 146.6(4) . . ?
C41 Fe1 C37 110.8(3) . . ?
C42 Fe1 C37 116.8(3) . . ?
C40 Fe1 C37 67.2(2) . . ?
C36 Fe1 C37 39.78(18) . . ?
C39 Fe1 C37 66.5(2) . . ?
C44 Fe1 C38 146.4(4) . . ?
C45 Fe1 C38 169.3(5) . . ?
C43 Fe1 C38 112.8(3) . . ?
C41 Fe1 C38 128.7(4) . . ?
C42 Fe1 C38 105.6(3) . . ?
C40 Fe1 C38 66.9(2) . . ?
C36 Fe1 C38 66.6(2) . . ?
C39 Fe1 C38 39.45(14) . . ?
C37 Fe1 C38 39.17(15) . . ?
C40 C36 C37 108.0 . . ?
C40 C36 C35 128.0(4) . . ?
C37 C36 C35 123.9(4) . . ?
C40 C36 Fe1 69.0(3) . . ?
C37 C36 Fe1 72.1(3) . . ?
C35 C36 Fe1 121.7(6) . . ?
C38 C37 C36 108.0 . . ?
C38 C37 Fe1 70.9(3) . . ?
C36 C37 Fe1 68.2(3) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe1 C37 H37 126.5 . . ?
C39 C38 C37 108.0 . . ?
C39 C38 Fe1 68.6(2) . . ?
C37 C38 Fe1 69.9(3) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
Fe1 C38 H38 127.0 . . ?
C38 C39 C40 108.0 . . ?
C38 C39 Fe1 71.9(3) . . ?
C40 C39 Fe1 68.3(3) . . ?
C38 C39 H39 126.0 . . ?
C40 C39 H39 126.0 . . ?
Fe1 C39 H39 125.3 . . ?
C39 C40 C36 108.0 . . ?
C39 C40 Fe1 71.4(3) . . ?
C36 C40 Fe1 70.5(3) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Fe1 C40 H40 123.8 . . ?
C42 C41 C45 108.0 . . ?
C42 C41 Fe1 70.5(3) . . ?
C45 C41 Fe1 67.1(3) . . ?
C42 C41 H41 126.0 . . ?
C45 C41 H41 126.0 . . ?
Fe1 C41 H41 128.0 . . ?
C41 C42 C43 108.0 . . ?
C41 C42 Fe1 68.4(3) . . ?
C43 C42 Fe1 68.2(3) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 H42 126.0 . . ?
Fe1 C42 H42 129.0 . . ?
C42 C43 C44 108.0 . . ?
C42 C43 Fe1 70.7(3) . . ?
C44 C43 Fe1 67.1(3) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 H43 126.0 . . ?
Fe1 C43 H43 127.7 . . ?
C43 C44 C45 108.0 . . ?
C43 C44 Fe1 70.8(3) . . ?
C45 C44 Fe1 68.9(3) . . ?
C43 C44 H44 126.0 . . ?
C45 C44 H44 126.0 . . ?
Fe1 C44 H44 125.9 . . ?
C44 C45 C41 108.0 . . ?
C44 C45 Fe1 68.6(3) . . ?
C41 C45 Fe1 71.0(3) . . ?
C44 C45 H45 126.0 . . ?
C41 C45 H45 126.0 . . ?
Fe1 C45 H45 126.0 . . ?
C37A Fe1A C38A 42.6(3) . . ?
C37A Fe1A C42A 118.4(6) . . ?
C38A Fe1A C42A 121.2(8) . . ?
C37A Fe1A C36A 42.0(3) . . ?
C38A Fe1A C36A 70.8(4) . . ?
C42A Fe1A C36A 140.1(8) . . ?
C37A Fe1A C39A 70.8(4) . . ?
C38A Fe1A C39A 41.9(2) . . ?
C42A Fe1A C39A 146.5(9) . . ?
C36A Fe1A C39A 69.7(3) . . ?
C37A Fe1A C40A 70.1(4) . . ?
C38A Fe1A C40A 70.0(3) . . ?
C42A Fe1A C40A 168.7(7) . . ?
C36A Fe1A C40A 41.0(3) . . ?
C39A Fe1A C40A 40.9(2) . . ?
C37A Fe1A C43A 143.9(7) . . ?
C38A Fe1A C43A 114.1(6) . . ?
C42A Fe1A C43A 41.0(2) . . ?
C36A Fe1A C43A 174.0(7) . . ?
C39A Fe1A C43A 111.4(6) . . ?
C40A Fe1A C43A 136.2(7) . . ?
C37A Fe1A C41A 119.1(6) . . ?
C38A Fe1A C41A 152.0(8) . . ?
C42A Fe1A C41A 40.4(3) . . ?
C36A Fe1A C41A 110.2(7) . . ?
C39A Fe1A C41A 166.0(9) . . ?
C40A Fe1A C41A 130.0(8) . . ?
C43A Fe1A C41A 67.3(3) . . ?
C37A Fe1A C44A 174.8(6) . . ?
C38A Fe1A C44A 134.9(6) . . ?
C42A Fe1A C44A 66.8(3) . . ?
C36A Fe1A C44A 134.9(6) . . ?
C39A Fe1A C44A 104.5(5) . . ?
C40A Fe1A C44A 104.9(5) . . ?
C43A Fe1A C44A 39.3(2) . . ?
C41A Fe1A C44A 65.2(4) . . ?
C37A Fe1A C45A 143.4(6) . . ?
C38A Fe1A C45A 169.4(8) . . ?
C42A Fe1A C45A 66.1(4) . . ?
C36A Fe1A C45A 109.0(6) . . ?
C39A Fe1A C45A 127.7(8) . . ?
C40A Fe1A C45A 102.6(6) . . ?
C43A Fe1A C45A 65.5(3) . . ?
C41A Fe1A C45A 38.5(3) . . ?
C44A Fe1A C45A 38.0(2) . . ?
C40A C36A C37A 108.0 . . ?
C40A C36A C35 124.2(7) . . ?
C37A C36A C35 127.8(7) . . ?
C40A C36A Fe1A 70.9(4) . . ?
C37A C36A Fe1A 67.0(4) . . ?
C35 C36A Fe1A 129.0(9) . . ?
C38A C37A C36A 108.0 . . ?
C38A C37A Fe1A 68.9(5) . . ?
C36A C37A Fe1A 71.0(5) . . ?
C38A C37A H37A 126.0 . . ?
C36A C37A H37A 126.0 . . ?
Fe1A C37A H37A 125.7 . . ?
C39A C38A C37A 108.0 . . ?
C39A C38A Fe1A 71.2(4) . . ?
C37A C38A Fe1A 68.6(5) . . ?
C39A C38A H38A 126.0 . . ?
C37A C38A H38A 126.0 . . ?
Fe1A C38A H38A 125.8 . . ?
C38A C39A C40A 108.0 . . ?
C38A C39A Fe1A 66.9(4) . . ?
C40A C39A Fe1A 70.7(5) . . ?
C38A C39A H39A 126.0 . . ?
C40A C39A H39A 126.0 . . ?
Fe1A C39A H39A 127.9 . . ?
C36A C40A C39A 108.0 . . ?
C36A C40A Fe1A 68.1(5) . . ?
C39A C40A Fe1A 68.4(5) . . ?
C36A C40A H40A 126.0 . . ?
C39A C40A H40A 126.0 . . ?
Fe1A C40A H40A 129.1 . . ?
C42A C41A C45A 108.0 . . ?
C42A C41A Fe1A 66.2(5) . . ?
C45A C41A Fe1A 74.4(5) . . ?
C42A C41A H41A 126.0 . . ?
C45A C41A H41A 126.0 . . ?
Fe1A C41A H41A 125.0 . . ?
C41A C42A C43A 108.0 . . ?
C41A C42A Fe1A 73.5(6) . . ?
C43A C42A Fe1A 71.0(5) . . ?
C41A C42A H42A 126.0 . . ?
C43A C42A H42A 126.0 . . ?
Fe1A C42A H42A 121.3 . . ?
C44A C43A C42A 108.0 . . ?
C44A C43A Fe1A 74.8(5) . . ?
C42A C43A Fe1A 68.0(5) . . ?
C44A C43A H43A 126.0 . . ?
C42A C43A H43A 126.0 . . ?
Fe1A C43A H43A 122.8 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A Fe1A 65.9(5) . . ?
C45A C44A Fe1A 72.3(6) . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
Fe1A C44A H44A 127.4 . . ?
C44A C45A C41A 108.0 . . ?
C44A C45A Fe1A 69.7(5) . . ?
C41A C45A Fe1A 67.1(5) . . ?
C44A C45A H45A 126.0 . . ?
C41A C45A H45A 126.0 . . ?
Fe1A C45A H45A 128.7 . . ?
N2 C46 S3 126.3(3) . . ?
N2 C46 S4 124.8(3) . . ?
S3 C46 S4 108.86(19) . . ?
N2 C47 C48 113.2(3) . . ?
N2 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N2 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C53 C48 C49 119.0(4) . . ?
C53 C48 C47 118.6(4) . . ?
C49 C48 C47 122.4(4) . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.9(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 120.9(4) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
N2 C54 C55 112.2(3) . . ?
N2 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N2 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C59 C55 C56 108.7(4) . . ?
C59 C55 C54 125.5(4) . . ?
C56 C55 C54 125.8(4) . . ?
C59 C55 Fe2 69.4(2) . . ?
C56 C55 Fe2 70.3(2) . . ?
C54 C55 Fe2 128.4(3) . . ?
C57 C56 C55 107.1(4) . . ?
C57 C56 Fe2 69.4(3) . . ?
C55 C56 Fe2 68.8(2) . . ?
C57 C56 H56 126.4 . . ?
C55 C56 H56 126.4 . . ?
Fe2 C56 H56 126.9 . . ?
C56 C57 C58 108.2(5) . . ?
C56 C57 Fe2 70.2(3) . . ?
C58 C57 Fe2 69.1(3) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Fe2 C57 H57 126.4 . . ?
C59 C58 C57 107.8(4) . . ?
C59 C58 Fe2 69.4(3) . . ?
C57 C58 Fe2 69.8(3) . . ?
C59 C58 H58 126.1 . . ?
C57 C58 H58 126.1 . . ?
Fe2 C58 H58 126.3 . . ?
C55 C59 C58 108.1(5) . . ?
C55 C59 Fe2 70.0(2) . . ?
C58 C59 Fe2 70.0(3) . . ?
C55 C59 H59 125.9 . . ?
C58 C59 H59 125.9 . . ?
Fe2 C59 H59 125.7 . . ?
C61 C60 C64 108.3(8) . . ?
C61 C60 Fe2 70.7(4) . . ?
C64 C60 Fe2 68.1(5) . . ?
C60 C61 C62 111.2(8) . . ?
C60 C61 Fe2 71.4(5) . . ?
C62 C61 Fe2 69.4(4) . . ?
C61 C62 C63 108.6(6) . . ?
C61 C62 Fe2 71.2(3) . . ?
C63 C62 Fe2 68.6(3) . . ?
C61 C62 H62 125.7 . . ?
C63 C62 H62 125.7 . . ?
Fe2 C62 H62 126.1 . . ?
C62 C63 C64 102.3(6) . . ?
C62 C63 Fe2 69.7(3) . . ?
C64 C63 Fe2 68.2(3) . . ?
C62 C63 H63 128.9 . . ?
C64 C63 H63 128.9 . . ?
Fe2 C63 H63 124.9 . . ?
C60 C64 C63 109.5(6) . . ?
C60 C64 Fe2 72.5(4) . . ?
C63 C64 Fe2 68.9(3) . . ?
C60 C64 H64 125.2 . . ?
C63 C64 H64 125.2 . . ?
Fe2 C64 H64 125.0 . . ?
C46 N2 C47 121.5(3) . . ?
C46 N2 C54 120.7(3) . . ?
C47 N2 C54 117.3(3) . . ?
F4 P3 F3 90.9(3) . . ?
F4 P3 F1 89.5(3) . . ?
F3 P3 F1 179.0(3) . . ?
F4 P3 F2 178.3(4) . . ?
F3 P3 F2 90.5(4) . . ?
F1 P3 F2 89.1(3) . . ?
F4 P3 F5 89.0(3) . . ?
F3 P3 F5 90.9(3) . . ?
F1 P3 F5 88.3(3) . . ?
F2 P3 F5 92.0(4) . . ?
F4 P3 F6 89.8(3) . . ?
F3 P3 F6 90.5(3) . . ?
F1 P3 F6 90.3(3) . . ?
F2 P3 F6 89.2(3) . . ?
F5 P3 F6 178.1(4) . . ?
F5A P3A F1A 91.6(12) . . ?
F5A P3A F4A 94.6(10) . . ?
F1A P3A F4A 91.9(10) . . ?
F5A P3A F3A 89.7(12) . . ?
F1A P3A F3A 178.1(10) . . ?
F4A P3A F3A 89.3(8) . . ?
F5A P3A F2A 87.5(9) . . ?
F1A P3A F2A 89.1(8) . . ?
F4A P3A F2A 177.6(8) . . ?
F3A P3A F2A 89.6(7) . . ?
F5A P3A F6A 172.0(11) . . ?
F1A P3A F6A 90.0(8) . . ?
F4A P3A F6A 93.1(9) . . ?
F3A P3A F6A 88.5(8) . . ?
F2A P3A F6A 84.7(7) . . ?
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
Co P2 2.2269(10) . ?
Co P1 2.2375(9) . ?
Co S1 2.2608(9) . ?
Co S4 2.2646(9) . ?
Co S2 2.2872(10) . ?
Co S3 2.2936(9) . ?
Fe2 C64 2.008(5) . ?
Fe2 C63 2.018(4) . ?
Fe2 C59 2.025(4) . ?
Fe2 C58 2.032(5) . ?
Fe2 C55 2.032(3) . ?
Fe2 C62 2.032(5) . ?
Fe2 C57 2.042(6) . ?
Fe2 C56 2.052(4) . ?
Fe2 C61 2.055(6) . ?
Fe2 C60 2.064(8) . ?
P1 C2 1.830(4) . ?
P1 C3 1.832(4) . ?
P1 C9 1.833(4) . ?
P2 C15 1.814(3) . ?
P2 C21 1.825(4) . ?
P2 C1 1.835(3) . ?
S1 C27 1.716(3) . ?
S2 C27 1.714(3) . ?
S3 C46 1.718(3) . ?
S4 C46 1.724(3) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.368(8) . ?
C3 C4 1.396(7) . ?
C4 C5 1.398(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.339(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 C14 1.393(5) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N1 1.323(4) . ?
C28 N1 1.470(4) . ?
C28 C29 1.510(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.379(5) . ?
C29 C30 1.389(6) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36A 1.450(7) . ?
C35 N1 1.479(4) . ?
C35 C36 1.526(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Fe1 C44 1.954(9) . ?
Fe1 C45 1.958(10) . ?
Fe1 C43 2.003(8) . ?
Fe1 C41 2.010(10) . ?
Fe1 C42 2.037(8) . ?
Fe1 C40 2.041(7) . ?
Fe1 C36 2.060(10) . ?
Fe1 C39 2.081(8) . ?
Fe1 C37 2.111(9) . ?
Fe1 C38 2.124(8) . ?
C36 C40 1.4200 . ?
C36 C37 1.4200 . ?
C37 C38 1.4200 . ?
C37 H37 0.9500 . ?
C38 C39 1.4200 . ?
C38 H38 0.9500 . ?
C39 C40 1.4200 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.4200 . ?
C41 C45 1.4200 . ?
C41 H41 0.9500 . ?
C42 C43 1.4200 . ?
C42 H42 0.9500 . ?
C43 C44 1.4200 . ?
C43 H43 0.9500 . ?
C44 C45 1.4200 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Fe1A C37A 1.953(15) . ?
Fe1A C38A 1.958(13) . ?
Fe1A C42A 2.005(13) . ?
Fe1A C36A 2.008(15) . ?
Fe1A C39A 2.014(12) . ?
Fe1A C40A 2.044(11) . ?
Fe1A C43A 2.046(13) . ?
Fe1A C41A 2.102(16) . ?
Fe1A C44A 2.164(13) . ?
Fe1A C45A 2.197(16) . ?
C36A C40A 1.4200 . ?
C36A C37A 1.4200 . ?
C37A C38A 1.4200 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.4200 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.4200 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.4200 . ?
C41A C45A 1.4200 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.4200 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.4200 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46 N2 1.319(5) . ?
C47 N2 1.478(5) . ?
C47 C48 1.507(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.365(5) . ?
C48 C49 1.388(6) . ?
C49 C50 1.382(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.367(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 N2 1.478(5) . ?
C54 C55 1.508(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C59 1.407(6) . ?
C55 C56 1.427(5) . ?
C56 C57 1.413(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.429(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.409(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.338(10) . ?
C60 C64 1.376(13) . ?
C61 C62 1.378(9) . ?
C62 C63 1.444(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.472(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
P3 F4 1.575(4) . ?
P3 F3 1.580(4) . ?
P3 F1 1.585(4) . ?
P3 F2 1.587(5) . ?
P3 F5 1.589(6) . ?
P3 F6 1.598(4) . ?
P3A F5A 1.516(19) . ?
P3A F1A 1.560(13) . ?
P3A F4A 1.565(13) . ?
P3A F3A 1.566(11) . ?
P3A F2A 1.587(11) . ?
P3A F6A 1.611(11) . ?
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
C15 P2 C1 C2 78.9(3) . . . . ?
C21 P2 C1 C2 -171.5(3) . . . . ?
Co P2 C1 C2 -41.6(3) . . . . ?
P2 C1 C2 P1 51.7(3) . . . . ?
C3 P1 C2 C1 -166.7(2) . . . . ?
C9 P1 C2 C1 84.0(3) . . . . ?
Co P1 C2 C1 -39.5(3) . . . . ?
C2 P1 C3 C8 -135.4(3) . . . . ?
C9 P1 C3 C8 -23.9(4) . . . . ?
Co P1 C3 C8 106.0(3) . . . . ?
C2 P1 C3 C4 44.4(3) . . . . ?
C9 P1 C3 C4 155.9(3) . . . . ?
Co P1 C3 C4 -74.2(3) . . . . ?
C8 C3 C4 C5 -0.7(6) . . . . ?
P1 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
C4 C3 C8 C7 0.5(7) . . . . ?
P1 C3 C8 C7 -179.7(4) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C2 P1 C9 C10 -162.3(3) . . . . ?
C3 P1 C9 C10 88.9(3) . . . . ?
Co P1 C9 C10 -43.9(3) . . . . ?
C2 P1 C9 C14 20.2(4) . . . . ?
C3 P1 C9 C14 -88.7(3) . . . . ?
Co P1 C9 C14 138.6(3) . . . . ?
C14 C9 C10 C11 0.3(6) . . . . ?
P1 C9 C10 C11 -177.3(3) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
P1 C9 C14 C13 178.3(3) . . . . ?
C12 C13 C14 C9 -0.9(7) . . . . ?
C21 P2 C15 C16 -98.4(4) . . . . ?
C1 P2 C15 C16 10.7(5) . . . . ?
Co P2 C15 C16 127.6(4) . . . . ?
C21 P2 C15 C20 81.3(3) . . . . ?
C1 P2 C15 C20 -169.7(3) . . . . ?
Co P2 C15 C20 -52.7(3) . . . . ?
C20 C15 C16 C17 -1.2(8) . . . . ?
P2 C15 C16 C17 178.5(5) . . . . ?
C15 C16 C17 C18 1.1(11) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C18 C19 C20 C15 -0.1(8) . . . . ?
C16 C15 C20 C19 0.7(7) . . . . ?
P2 C15 C20 C19 -179.0(4) . . . . ?
C15 P2 C21 C22 155.4(3) . . . . ?
C1 P2 C21 C22 43.6(3) . . . . ?
Co P2 C21 C22 -76.3(3) . . . . ?
C15 P2 C21 C26 -23.4(4) . . . . ?
C1 P2 C21 C26 -135.1(3) . . . . ?
Co P2 C21 C26 104.9(3) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
P2 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
C24 C25 C26 C21 1.5(8) . . . . ?
C22 C21 C26 C25 -1.5(7) . . . . ?
P2 C21 C26 C25 177.3(4) . . . . ?
Co S2 C27 N1 -171.9(3) . . . . ?
Co S2 C27 S1 6.08(13) . . . . ?
Co S1 C27 N1 171.8(3) . . . . ?
Co S1 C27 S2 -6.14(13) . . . . ?
N1 C28 C29 C34 64.6(5) . . . . ?
N1 C28 C29 C30 -113.4(4) . . . . ?
C34 C29 C30 C31 2.7(8) . . . . ?
C28 C29 C30 C31 -179.3(6) . . . . ?
C29 C30 C31 C32 -1.8(11) . . . . ?
C30 C31 C32 C33 0.3(12) . . . . ?
C31 C32 C33 C34 0.1(11) . . . . ?
C30 C29 C34 C33 -2.3(7) . . . . ?
C28 C29 C34 C33 179.8(4) . . . . ?
C32 C33 C34 C29 0.9(8) . . . . ?
S2 C27 N1 C28 0.8(4) . . . . ?
S1 C27 N1 C28 -176.8(2) . . . . ?
S2 C27 N1 C35 175.2(2) . . . . ?
S1 C27 N1 C35 -2.4(4) . . . . ?
C29 C28 N1 C27 -113.7(3) . . . . ?
C29 C28 N1 C35 71.7(4) . . . . ?
C36A C35 N1 C27 83.4(7) . . . . ?
C36 C35 N1 C27 69.9(5) . . . . ?
C36A C35 N1 C28 -102.0(6) . . . . ?
C36 C35 N1 C28 -115.5(5) . . . . ?
N1 C35 C36 C40 69.7(8) . . . . ?
N1 C35 C36 C37 -114.4(5) . . . . ?
N1 C35 C36 Fe1 156.8(4) . . . . ?
C40 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C38 -176.6(9) . . . . ?
Fe1 C36 C37 C38 -59.9(3) . . . . ?
C40 C36 C37 Fe1 59.9(3) . . . . ?
C35 C36 C37 Fe1 -116.7(7) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
Fe1 C37 C38 C39 -58.2(2) . . . . ?
C36 C37 C38 Fe1 58.2(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
Fe1 C38 C39 C40 -59.0(3) . . . . ?
C37 C38 C39 Fe1 59.0(3) . . . . ?
C38 C39 C40 C36 0.0 . . . . ?
Fe1 C39 C40 C36 -61.3(3) . . . . ?
C38 C39 C40 Fe1 61.3(3) . . . . ?
C37 C36 C40 C39 0.0 . . . . ?
C35 C36 C40 C39 176.4(9) . . . . ?
Fe1 C36 C40 C39 61.9(3) . . . . ?
C37 C36 C40 Fe1 -61.9(3) . . . . ?
C35 C36 C40 Fe1 114.5(9) . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
Fe1 C41 C42 C43 56.7(3) . . . . ?
C45 C41 C42 Fe1 -56.7(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
Fe1 C42 C43 C44 56.9(3) . . . . ?
C41 C42 C43 Fe1 -56.9(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
Fe1 C43 C44 C45 59.1(3) . . . . ?
C42 C43 C44 Fe1 -59.1(3) . . . . ?
C43 C44 C45 C41 0.0 . . . . ?
Fe1 C44 C45 C41 60.3(3) . . . . ?
C43 C44 C45 Fe1 -60.3(3) . . . . ?
C42 C41 C45 C44 0.0 . . . . ?
Fe1 C41 C45 C44 -58.8(3) . . . . ?
C42 C41 C45 Fe1 58.8(3) . . . . ?
N1 C35 C36A C40A 74.1(11) . . . . ?
N1 C35 C36A C37A -104.0(9) . . . . ?
N1 C35 C36A Fe1A 166.5(7) . . . . ?
C40A C36A C37A C38A 0.0 . . . . ?
C35 C36A C37A C38A 178.4(15) . . . . ?
Fe1A C36A C37A C38A -59.2(5) . . . . ?
C40A C36A C37A Fe1A 59.2(5) . . . . ?
C35 C36A C37A Fe1A -122.4(12) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
Fe1A C37A C38A C39A -60.6(4) . . . . ?
C36A C37A C38A Fe1A 60.6(4) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
Fe1A C38A C39A C40A -58.9(5) . . . . ?
C37A C38A C39A Fe1A 58.9(5) . . . . ?
C37A C36A C40A C39A 0.0 . . . . ?
C35 C36A C40A C39A -178.5(14) . . . . ?
Fe1A C36A C40A C39A 56.8(5) . . . . ?
C37A C36A C40A Fe1A -56.8(5) . . . . ?
C35 C36A C40A Fe1A 124.8(13) . . . . ?
C38A C39A C40A C36A 0.0 . . . . ?
Fe1A C39A C40A C36A -56.6(5) . . . . ?
C38A C39A C40A Fe1A 56.6(5) . . . . ?
C45A C41A C42A C43A 0.0 . . . . ?
Fe1A C41A C42A C43A 63.0(5) . . . . ?
C45A C41A C42A Fe1A -63.0(5) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
Fe1A C42A C43A C44A 64.7(6) . . . . ?
C41A C42A C43A Fe1A -64.7(6) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
Fe1A C43A C44A C45A 60.2(6) . . . . ?
C42A C43A C44A Fe1A -60.2(6) . . . . ?
C43A C44A C45A C41A 0.0 . . . . ?
Fe1A C44A C45A C41A 56.3(5) . . . . ?
C43A C44A C45A Fe1A -56.3(5) . . . . ?
C42A C41A C45A C44A 0.0 . . . . ?
Fe1A C41A C45A C44A -57.8(5) . . . . ?
C42A C41A C45A Fe1A 57.8(5) . . . . ?
Co S3 C46 N2 -168.9(4) . . . . ?
Co S3 C46 S4 8.58(17) . . . . ?
Co S4 C46 N2 168.9(4) . . . . ?
Co S4 C46 S3 -8.69(17) . . . . ?
N2 C47 C48 C53 126.4(4) . . . . ?
N2 C47 C48 C49 -53.1(6) . . . . ?
C53 C48 C49 C50 -2.6(5) . . . . ?
C47 C48 C49 C50 176.9(4) . . . . ?
C48 C49 C50 C51 2.0(6) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C50 C51 C52 C53 -1.2(8) . . . . ?
C49 C48 C53 C52 1.3(6) . . . . ?
C47 C48 C53 C52 -178.2(4) . . . . ?
C51 C52 C53 C48 0.6(7) . . . . ?
N2 C54 C55 C59 64.0(5) . . . . ?
N2 C54 C55 C56 -112.7(4) . . . . ?
N2 C54 C55 Fe2 154.9(3) . . . . ?
C59 C55 C56 C57 0.0(4) . . . . ?
C54 C55 C56 C57 177.2(4) . . . . ?
Fe2 C55 C56 C57 -59.0(3) . . . . ?
C59 C55 C56 Fe2 59.0(3) . . . . ?
C54 C55 C56 Fe2 -123.8(4) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
Fe2 C56 C57 C58 -58.8(3) . . . . ?
C55 C56 C57 Fe2 58.7(3) . . . . ?
C56 C57 C58 C59 0.3(5) . . . . ?
Fe2 C57 C58 C59 -59.2(3) . . . . ?
C56 C57 C58 Fe2 59.5(3) . . . . ?
C56 C55 C59 C58 0.2(5) . . . . ?
C54 C55 C59 C58 -177.0(4) . . . . ?
Fe2 C55 C59 C58 59.8(3) . . . . ?
C56 C55 C59 Fe2 -59.6(3) . . . . ?
C54 C55 C59 Fe2 123.2(4) . . . . ?
C57 C58 C59 C55 -0.4(5) . . . . ?
Fe2 C58 C59 C55 -59.8(3) . . . . ?
C57 C58 C59 Fe2 59.5(3) . . . . ?
C64 C60 C61 C62 0.3(7) . . . . ?
Fe2 C60 C61 C62 58.1(4) . . . . ?
C64 C60 C61 Fe2 -57.8(4) . . . . ?
C60 C61 C62 C63 -0.7(6) . . . . ?
Fe2 C61 C62 C63 58.5(4) . . . . ?
C60 C61 C62 Fe2 -59.2(4) . . . . ?
C61 C62 C63 C64 0.8(6) . . . . ?
Fe2 C62 C63 C64 60.9(3) . . . . ?
C61 C62 C63 Fe2 -60.1(4) . . . . ?
C61 C60 C64 C63 0.2(7) . . . . ?
Fe2 C60 C64 C63 -59.2(4) . . . . ?
C61 C60 C64 Fe2 59.4(4) . . . . ?
C62 C63 C64 C60 -0.6(6) . . . . ?
Fe2 C63 C64 C60 61.3(4) . . . . ?
C62 C63 C64 Fe2 -62.0(3) . . . . ?
S3 C46 N2 C47 170.3(3) . . . . ?
S4 C46 N2 C47 -6.8(6) . . . . ?
S3 C46 N2 C54 -1.3(6) . . . . ?
S4 C46 N2 C54 -178.4(3) . . . . ?
C48 C47 N2 C46 127.4(4) . . . . ?
C48 C47 N2 C54 -60.7(6) . . . . ?
C55 C54 N2 C46 -103.3(4) . . . . ?
C55 C54 N2 C47 84.7(5) . . . . ?
