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#$Date: 2025-01-06 15:41:24 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063537.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_7063537
loop_
_publ_author_name
'Srivastava, Shreya'
'Omoding, Daniel'
'Kushwaha, Aparna'
'Kociok-Köhn, Gabriele'
'Ahmed, Sarfaraz'
'Kumar, Abhinav'
_publ_section_title
;
 Supramolecular and homogeneous electrocatalytic HER properties of new
 heteroleptic cyanoacetamide dithiolate-based Ni(ii) tertiary phosphanes:
 effect of co-ligand flexibility on electrocatalytic performance
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20268
_journal_page_last               20279
_journal_paper_doi               10.1039/D4NJ04282D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C38 H30 Fe N2 Ni O P2 S2 [+ solvent]'
_chemical_formula_sum            'C38 H30 Fe N2 Ni O P2 S2'
_chemical_formula_weight         771.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.451(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0214(8)
_cell_length_b                   20.6073(7)
_cell_length_c                   17.9611(5)
_cell_measurement_reflns_used    18582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1260
_cell_measurement_theta_min      3.6140
_cell_volume                     7422.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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-2019/2 (Sheldrick, 2019)
 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 2018/2 (Sheldrick, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.873
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71181
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.647
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-methanol (1:1)'
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         18303
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+4.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13145
_reflns_number_total             18303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04282d2.cif
_cod_data_source_block           Ni-2
_cod_depositor_comments
'Adding full bibliography for 7063536--7063538.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063537
_shelx_shelxl_version_number     2019/3
_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   0.600
_shelx_estimated_absorpt_t_max   0.843
_oxdiff_exptl_absorpt_empirical_full_min 0.571
_oxdiff_exptl_absorpt_empirical_full_max 2.423
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.31513(2) 0.36085(2) 0.85507(2) 0.02563(9) Uani 1 1 d . . . . .
Fe1 Fe 0.28025(2) 0.24067(2) 1.03032(2) 0.02673(10) Uani 1 1 d . . . . .
S1 S 0.26769(5) 0.39588(4) 0.73578(4) 0.0425(2) Uani 1 1 d . . . . .
S2 S 0.39613(4) 0.41668(4) 0.83144(5) 0.0409(2) Uani 1 1 d . . . . .
P1 P 0.22791(4) 0.29900(4) 0.84828(4) 0.02606(17) Uani 1 1 d . . . . .
P2 P 0.37271(4) 0.35377(4) 0.97858(4) 0.02555(16) Uani 1 1 d . . . . .
C1 C 0.36757(14) 0.28207(15) 1.03301(15) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.36384(14) 0.21734(15) 1.00248(17) 0.0303(7) Uani 1 1 d . . . . .
H2 H 0.365908 0.205731 0.952069 0.036 Uiso 1 1 calc R U . . .
C3 C 0.35661(16) 0.17397(16) 1.06000(18) 0.0386(8) Uani 1 1 d . . . . .
H3 H 0.352938 0.128125 1.055025 0.046 Uiso 1 1 calc R U . . .
C4 C 0.35575(15) 0.21035(17) 1.12640(18) 0.0396(8) Uani 1 1 d . . . . .
H4 H 0.351358 0.193093 1.173663 0.048 Uiso 1 1 calc R U . . .
C5 C 0.36252(15) 0.27665(16) 1.11062(16) 0.0339(7) Uani 1 1 d . . . . .
H5 H 0.363562 0.311640 1.145398 0.041 Uiso 1 1 calc R U . . .
C6 C 0.20755(14) 0.30827(16) 1.00049(16) 0.0300(7) Uani 1 1 d . . . . .
H6 H 0.213749 0.353897 1.005642 0.036 Uiso 1 1 calc R U . . .
C7 C 0.19539(15) 0.26590(16) 1.05716(17) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.192078 0.278453 1.106752 0.043 Uiso 1 1 calc R U . . .
C8 C 0.18908(15) 0.20223(17) 1.02749(17) 0.0357(7) Uani 1 1 d . . . . .
H8 H 0.180941 0.164553 1.053733 0.043 Uiso 1 1 calc R U . . .
C9 C 0.19695(14) 0.20383(16) 0.95154(16) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.194751 0.167594 0.918173 0.038 Uiso 1 1 calc R U . . .
C10 C 0.20883(13) 0.27017(15) 0.93426(15) 0.0270(6) Uani 1 1 d . . . . .
C11 C 0.14965(14) 0.33545(16) 0.78991(17) 0.0335(7) Uani 1 1 d . . . . .
C12 C 0.11274(16) 0.37367(17) 0.82546(19) 0.0420(8) Uani 1 1 d . . . . .
H12 H 0.126371 0.377846 0.880674 0.050 Uiso 1 1 calc R U . . .
C13 C 0.05611(18) 0.40581(19) 0.7810(2) 0.0538(10) Uani 1 1 d . . . . .
H13 H 0.031512 0.432280 0.805812 0.065 Uiso 1 1 calc R U . . .
C14 C 0.03548(19) 0.3996(2) 0.7013(2) 0.0610(11) Uani 1 1 d . . . . .
H14 H -0.003314 0.421654 0.671002 0.073 Uiso 1 1 calc R U . . .
C15 C 0.07109(19) 0.3613(2) 0.6656(2) 0.0582(11) Uani 1 1 d . . . . .
H15 H 0.056365 0.356513 0.610434 0.070 Uiso 1 1 calc R U . . .
C16 C 0.12811(17) 0.32957(18) 0.70885(18) 0.0456(9) Uani 1 1 d . . . . .
H16 H 0.152681 0.303726 0.683336 0.055 Uiso 1 1 calc R U . . .
C17 C 0.23581(15) 0.22487(15) 0.79722(15) 0.0289(7) Uani 1 1 d . . . . .
C18 C 0.18116(16) 0.18482(17) 0.76530(16) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.138344 0.197841 0.767288 0.044 Uiso 1 1 calc R U . . .
C19 C 0.18806(18) 0.12673(17) 0.73092(17) 0.0428(9) Uani 1 1 d . . . . .
H19 H 0.150134 0.100249 0.708615 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2501(2) 0.10704(17) 0.72890(19) 0.0482(9) Uani 1 1 d . . . . .
H20 H 0.255060 0.066469 0.706137 0.058 Uiso 1 1 calc R U . . .
C21 C 0.30492(19) 0.14583(16) 0.75968(19) 0.0423(8) Uani 1 1 d . . . . .
H21 H 0.347619 0.132114 0.758014 0.051 Uiso 1 1 calc R U . . .
C22 C 0.29788(16) 0.20501(15) 0.79318(16) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.335685 0.232103 0.813472 0.039 Uiso 1 1 calc R U . . .
C23 C 0.46278(14) 0.36229(16) 0.99842(16) 0.0304(7) Uani 1 1 d . . . . .
C24 C 0.49666(15) 0.30987(18) 0.98033(18) 0.0393(8) Uani 1 1 d . . . . .
H24 H 0.473102 0.271199 0.960356 0.047 Uiso 1 1 calc R U . . .
C25 C 0.56425(17) 0.31339(19) 0.99107(19) 0.0450(9) Uani 1 1 d . . . . .
H25 H 0.587031 0.277097 0.978648 0.054 Uiso 1 1 calc R U . . .
C26 C 0.59876(17) 0.36880(19) 1.0195(2) 0.0473(9) Uani 1 1 d . . . . .
H26 H 0.645500 0.370836 1.027609 0.057 Uiso 1 1 calc R U . . .
C27 C 0.56583(17) 0.42102(19) 1.0361(2) 0.0569(11) Uani 1 1 d . . . . .
H27 H 0.589740 0.459734 1.055100 0.068 Uiso 1 1 calc R U . . .
C28 C 0.49774(17) 0.41846(17) 1.0258(2) 0.0459(9) Uani 1 1 d . . . . .
H28 H 0.475261 0.455269 1.037516 0.055 Uiso 1 1 calc R U . . .
C29 C 0.34600(15) 0.42127(14) 1.02749(16) 0.0298(7) Uani 1 1 d . . . . .
C30 C 0.29053(16) 0.45661(15) 0.98482(19) 0.0366(7) Uani 1 1 d . . . . .
H30 H 0.269433 0.446225 0.931579 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2659(2) 0.50692(18) 1.0196(2) 0.0510(9) Uani 1 1 d . . . . .
H31 H 0.227294 0.530023 0.990678 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2974(2) 0.52325(19) 1.0960(2) 0.0611(12) Uani 1 1 d . . . . .
H32 H 0.280586 0.557831 1.119598 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3529(2) 0.48993(18) 1.1382(2) 0.0555(10) Uani 1 1 d . . . . .
H33 H 0.374853 0.501857 1.190691 0.067 Uiso 1 1 calc R U . . .
C34 C 0.37693(19) 0.43873(17) 1.10418(18) 0.0453(9) Uani 1 1 d . . . . .
H34 H 0.415080 0.415430 1.133937 0.054 Uiso 1 1 calc R U . . .
C35 C 0.34208(19) 0.43355(16) 0.74034(18) 0.0442(9) Uani 1 1 d . . . . .
O1 O 0.2688(2) 0.47120(15) 0.5946(2) 0.0541(8) Uani 0.581(5) 1 d . . P A 1
N1 N 0.4867(4) 0.5247(4) 0.7340(4) 0.080(3) Uani 0.581(5) 1 d . . P A 1
N2 N 0.3553(3) 0.5092(4) 0.5641(3) 0.0390(15) Uani 0.581(5) 1 d D . P A 1
H2A H 0.396(3) 0.528(6) 0.582(3) 0.058 Uiso 0.581(5) 1 d D U P A 1
H2B H 0.334(2) 0.523(3) 0.5161(17) 0.058 Uiso 0.581(5) 1 d D U P A 1
C36 C 0.3679(4) 0.4714(3) 0.6917(3) 0.0256(14) Uani 0.581(5) 1 d . . P A 1
C37 C 0.4345(18) 0.5024(15) 0.719(2) 0.041(4) Uani 0.581(5) 1 d . U P A 1
C38 C 0.3279(3) 0.4851(3) 0.6116(3) 0.0323(14) Uani 0.581(5) 1 d D . P A 1
O1A O 0.4442(17) 0.5079(15) 0.723(2) 0.061(9) Uani 0.419(5) 1 d . U P A 2
N1A N 0.2278(4) 0.4743(4) 0.5507(4) 0.046(2) Uani 0.419(5) 1 d . . P A 2
N2A N 0.3925(5) 0.5267(7) 0.5955(5) 0.048(2) Uani 0.419(5) 1 d D . P A 2
H2C H 0.363(5) 0.506(6) 0.555(2) 0.071 Uiso 0.419(5) 1 d D U P A 2
H2D H 0.429(2) 0.539(5) 0.584(3) 0.071 Uiso 0.419(5) 1 d D U P A 2
C36A C 0.3349(4) 0.4676(4) 0.6676(5) 0.027(2) Uani 0.419(5) 1 d D . P A 2
C37A C 0.2688(2) 0.47120(15) 0.5946(2) 0.0541(8) Uani 0.419(5) 1 d D . P A 2
C38A C 0.3942(4) 0.5020(4) 0.6670(5) 0.037(2) Uani 0.419(5) 1 d D . P A 2
Ni2 Ni 0.19219(2) 0.67053(2) 0.16972(2) 0.02325(9) Uani 1 1 d . . . . .
Fe2 Fe 0.20746(2) 0.79867(2) -0.00384(2) 0.03389(11) Uani 1 1 d . . . . .
S3 S 0.12577(4) 0.58992(4) 0.17771(5) 0.0397(2) Uani 1 1 d . . . . .
S4 S 0.25654(4) 0.61267(4) 0.26571(4) 0.02833(16) Uani 1 1 d . . . . .
P3 P 0.10793(4) 0.72112(4) 0.08487(4) 0.03167(18) Uani 1 1 d . . . . .
P4 P 0.27377(4) 0.73873(4) 0.17659(4) 0.02810(17) Uani 1 1 d . . . . .
C41 C 0.28226(15) 0.76087(17) 0.08294(16) 0.0346(7) Uani 1 1 d . . . . .
C42 C 0.26430(14) 0.71834(17) 0.01660(16) 0.0336(7) Uani 1 1 d . . . . .
H42 H 0.248469 0.675095 0.015861 0.040 Uiso 1 1 calc R U . . .
C43 C 0.27436(16) 0.7522(2) -0.04759(18) 0.0444(9) Uani 1 1 d . . . . .
H43 H 0.266532 0.735507 -0.098843 0.053 Uiso 1 1 calc R U . . .
C44 C 0.29782(17) 0.8146(2) -0.02262(19) 0.0531(11) Uani 1 1 d . . . . .
H44 H 0.308367 0.847333 -0.054270 0.064 Uiso 1 1 calc R U . . .
C45 C 0.30321(18) 0.82085(19) 0.05777(18) 0.0498(10) Uani 1 1 d . . . . .
H45 H 0.318082 0.858178 0.089206 0.060 Uiso 1 1 calc R U . . .
C46 C 0.11094(15) 0.77673(17) -0.06254(17) 0.0379(8) Uani 1 1 d . . . . .
H46 H 0.095555 0.738890 -0.092785 0.046 Uiso 1 1 calc R U . . .
C47 C 0.12824(18) 0.83591(18) -0.09054(19) 0.0454(9) Uani 1 1 d . . . . .
H47 H 0.126647 0.844782 -0.142971 0.054 Uiso 1 1 calc R U . . .
C48 C 0.1481(2) 0.87936(18) -0.0282(2) 0.0544(10) Uani 1 1 d . . . . .
H48 H 0.162025 0.922892 -0.031210 0.065 Uiso 1 1 calc R U . . .
C49 C 0.14416(19) 0.84777(17) 0.04042(19) 0.0472(9) Uani 1 1 d . . . . .
H49 H 0.155256 0.866214 0.091184 0.057 Uiso 1 1 calc R U . . .
C50 C 0.12060(16) 0.78353(16) 0.01973(17) 0.0352(7) Uani 1 1 d . . . . .
C51 C 0.05459(16) 0.76171(18) 0.13422(19) 0.0430(9) Uani 1 1 d . . . . .
C52 C 0.0156(5) 0.8116(4) 0.0991(5) 0.048(2) Uani 0.608(15) 1 d . . P B 1
H52 H 0.011919 0.823314 0.046799 0.058 Uiso 0.608(15) 1 calc R U P B 1
C53 C -0.0196(6) 0.8460(4) 0.1420(6) 0.066(3) Uani 0.608(15) 1 d . . P B 1
H53 H -0.043536 0.883772 0.119407 0.079 Uiso 0.608(15) 1 calc R U P B 1
C54 C -0.0208(7) 0.8274(8) 0.2146(9) 0.057(3) Uani 0.608(15) 1 d . . P B 1
H54 H -0.041649 0.853157 0.244394 0.068 Uiso 0.608(15) 1 calc R U P B 1
C52A C 0.0472(7) 0.8360(6) 0.1322(8) 0.040(3) Uani 0.392(15) 1 d . . P B 2
H52A H 0.064022 0.860074 0.097047 0.048 Uiso 0.392(15) 1 calc R U P B 2
C53A C 0.0172(6) 0.8691(6) 0.1791(8) 0.050(3) Uani 0.392(15) 1 d . . P B 2
H53A H 0.008751 0.914452 0.174754 0.060 Uiso 0.392(15) 1 calc R U P B 2
C54A C 0.0002(9) 0.8298(17) 0.2338(14) 0.063(6) Uani 0.392(15) 1 d . . P B 2
H54A H -0.020748 0.850501 0.267581 0.075 Uiso 0.392(15) 1 calc R U P B 2
C55 C 0.01018(18) 0.7683(2) 0.2428(2) 0.0460(9) Uani 1 1 d . . . . .
H55 H 0.007671 0.751090 0.290862 0.055 Uiso 1 1 calc R U . B 1
C56 C 0.04432(16) 0.73554(17) 0.19985(17) 0.0389(8) Uani 1 1 d . . . . .
H56 H 0.061286 0.693470 0.216249 0.047 Uiso 1 1 calc R U . . .
C57 C 0.05470(15) 0.66274(17) 0.01860(17) 0.0377(8) Uani 1 1 d . . . . .
C58 C -0.01348(17) 0.6589(2) 0.0066(2) 0.0587(11) Uani 1 1 d . . . . .
H58 H -0.034769 0.688779 0.031716 0.070 Uiso 1 1 calc R U . . .
C59 C -0.0504(2) 0.6114(3) -0.0420(2) 0.0818(16) Uani 1 1 d . . . . .
H59 H -0.097178 0.609037 -0.050217 0.098 Uiso 1 1 calc R U . . .
C60 C -0.0208(2) 0.5678(2) -0.0785(2) 0.0694(13) Uani 1 1 d . . . . .
H60 H -0.046604 0.535231 -0.111423 0.083 Uiso 1 1 calc R U . . .
C61 C 0.0462(2) 0.5715(2) -0.0673(2) 0.0619(11) Uani 1 1 d . . . . .
H61 H 0.066914 0.541882 -0.093346 0.074 Uiso 1 1 calc R U . . .
C62 C 0.08392(18) 0.61793(18) -0.0184(2) 0.0496(9) Uani 1 1 d . . . . .
H62 H 0.130728 0.619212 -0.009944 0.060 Uiso 1 1 calc R U . . .
C63 C 0.2590(4) 0.8145(3) 0.2278(5) 0.0241(18) Uani 0.56(2) 1 d G U P C 1
C64 C 0.2005(5) 0.8197(3) 0.2484(5) 0.036(2) Uani 0.56(2) 1 d G U P C 1
H64 H 0.168473 0.785718 0.235849 0.044 Uiso 0.56(2) 1 calc R U P C 1
C65 C 0.1888(6) 0.8746(4) 0.2872(4) 0.056(2) Uani 0.56(2) 1 d G U P C 1
H65 H 0.148774 0.878188 0.301278 0.068 Uiso 0.56(2) 1 calc R U P C 1
C66 C 0.2356(7) 0.9244(3) 0.3056(4) 0.054(3) Uani 0.56(2) 1 d G U P C 1
H66 H 0.227558 0.961902 0.332129 0.065 Uiso 0.56(2) 1 calc R U P C 1
C67 C 0.2941(7) 0.9192(3) 0.2850(4) 0.047(3) Uani 0.56(2) 1 d G U P C 1
H67 H 0.326043 0.953147 0.297551 0.056 Uiso 0.56(2) 1 calc R U P C 1
C68 C 0.3058(5) 0.8642(4) 0.2462(4) 0.035(2) Uani 0.56(2) 1 d G U P C 1
H68 H 0.345744 0.860678 0.232121 0.042 Uiso 0.56(2) 1 calc R U P C 1
C63A C 0.2780(6) 0.8103(4) 0.2299(6) 0.031(3) Uani 0.44(2) 1 d G U P C 2
C64A C 0.2211(6) 0.8252(4) 0.2507(7) 0.034(3) Uani 0.44(2) 1 d G U P C 2
H64A H 0.184317 0.796123 0.238004 0.041 Uiso 0.44(2) 1 calc R U P C 2
C65A C 0.2180(7) 0.8826(4) 0.2900(5) 0.048(3) Uani 0.44(2) 1 d G U P C 2
H65A H 0.179093 0.892808 0.304244 0.058 Uiso 0.44(2) 1 calc R U P C 2
C66A C 0.2718(8) 0.9252(3) 0.3086(5) 0.044(3) Uani 0.44(2) 1 d G U P C 2
H66A H 0.269644 0.964423 0.335464 0.052 Uiso 0.44(2) 1 calc R U P C 2
C67A C 0.3287(8) 0.9103(4) 0.2878(5) 0.052(3) Uani 0.44(2) 1 d G U P C 2
H67A H 0.365420 0.939355 0.300445 0.062 Uiso 0.44(2) 1 calc R U P C 2
C68A C 0.3318(6) 0.8528(4) 0.2484(5) 0.036(3) Uani 0.44(2) 1 d G U P C 2
H68A H 0.370645 0.842670 0.234205 0.043 Uiso 0.44(2) 1 calc R U P C 2
C69 C 0.35612(15) 0.70740(17) 0.22792(17) 0.0346(7) Uani 1 1 d . . . . .
C70 C 0.38540(17) 0.7170(2) 0.30776(19) 0.0537(10) Uani 1 1 d . . . . .
H70 H 0.363671 0.742983 0.336502 0.064 Uiso 1 1 calc R U . . .
C71 C 0.4463(2) 0.6885(3) 0.3449(2) 0.0746(14) Uani 1 1 d . . . . .
H71 H 0.466544 0.695725 0.399065 0.089 Uiso 1 1 calc R U . . .
C72 C 0.47763(19) 0.6504(2) 0.3048(2) 0.0687(13) Uani 1 1 d . . . . .
H72 H 0.519276 0.631035 0.331334 0.082 Uiso 1 1 calc R U . . .
C73 C 0.44949(17) 0.6397(2) 0.2265(2) 0.0567(11) Uani 1 1 d . . . . .
H73 H 0.471236 0.612882 0.198674 0.068 Uiso 1 1 calc R U . . .
C74 C 0.38871(16) 0.66871(18) 0.18832(19) 0.0443(9) Uani 1 1 d . . . . .
H74 H 0.369262 0.661717 0.133935 0.053 Uiso 1 1 calc R U . . .
C75 C 0.18720(14) 0.56579(14) 0.26126(16) 0.0277(6) Uani 1 1 d . . . . .
O2 O 0.2828(4) 0.5143(5) 0.4002(4) 0.055(2) Uani 0.581(5) 1 d . U P A 1
N3 N 0.0526(4) 0.4761(5) 0.2721(6) 0.048(2) Uani 0.581(5) 1 d . . P A 1
N4 N 0.1957(3) 0.4672(3) 0.4284(3) 0.0373(14) Uani 0.581(5) 1 d D . P A 1
H4A H 0.153(3) 0.454(7) 0.414(3) 0.056 Uiso 0.581(5) 1 d D U P A 1
H4B H 0.212(2) 0.470(3) 0.4803(11) 0.056 Uiso 0.581(5) 1 d D U P A 1
C76 C 0.1735(6) 0.5218(7) 0.3054(5) 0.0228(15) Uani 0.581(5) 1 d . . P A 1
C77 C 0.1057(5) 0.4947(5) 0.2894(6) 0.032(2) Uani 0.581(5) 1 d . U P A 1
C78 C 0.2195(4) 0.5005(3) 0.3816(3) 0.0336(16) Uani 0.581(5) 1 d D . P A 1
O2A O 0.0793(5) 0.4858(5) 0.2701(7) 0.029(3) Uani 0.419(5) 1 d . U P A 2
N3A N 0.3058(6) 0.4961(7) 0.4284(6) 0.062(3) Uani 0.419(5) 1 d . . P A 2
N4A N 0.1357(4) 0.4515(5) 0.3911(4) 0.0398(19) Uani 0.419(5) 1 d D . P A 2
H4C H 0.174(4) 0.457(8) 0.430(4) 0.060 Uiso 0.419(5) 1 d D U P A 2
H4D H 0.0999(19) 0.436(4) 0.401(3) 0.060 Uiso 0.419(5) 1 d D U P A 2
C76A C 0.1908(9) 0.5195(10) 0.3271(7) 0.0228(15) Uani 0.419(5) 1 d . . P A 2
C77A C 0.2545(7) 0.5053(7) 0.3815(7) 0.029(3) Uani 0.419(5) 1 d . U P A 2
C78A C 0.1308(5) 0.4865(4) 0.3250(5) 0.027(2) Uani 0.419(5) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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 Ni1 S1 163.99(4) . . ?
P2 Ni1 S2 90.32(3) . . ?
S1 Ni1 S2 77.94(4) . . ?
P2 Ni1 P1 102.43(3) . . ?
S1 Ni1 P1 90.53(3) . . ?
S2 Ni1 P1 166.00(3) . . ?
C1 Fe1 C10 109.47(11) . . ?
C1 Fe1 C6 109.06(12) . . ?
C10 Fe1 C6 41.64(11) . . ?
C1 Fe1 C2 41.67(12) . . ?
C10 Fe1 C2 109.87(11) . . ?
C6 Fe1 C2 137.98(12) . . ?
C1 Fe1 C5 41.54(11) . . ?
C10 Fe1 C5 139.14(13) . . ?
C6 Fe1 C5 110.63(13) . . ?
C2 Fe1 C5 69.18(12) . . ?
C1 Fe1 C9 139.65(11) . . ?
C10 Fe1 C9 41.64(12) . . ?
C6 Fe1 C9 69.41(13) . . ?
C2 Fe1 C9 111.64(12) . . ?
C5 Fe1 C9 178.80(12) . . ?
C1 Fe1 C7 137.65(13) . . ?
C10 Fe1 C7 69.31(11) . . ?
C6 Fe1 C7 40.89(12) . . ?
C2 Fe1 C7 178.87(13) . . ?
C5 Fe1 C7 110.87(13) . . ?
C9 Fe1 C7 68.33(12) . . ?
C1 Fe1 C3 69.01(12) . . ?
C10 Fe1 C3 138.37(12) . . ?
C6 Fe1 C3 178.06(13) . . ?
C2 Fe1 C3 40.35(12) . . ?
C5 Fe1 C3 68.16(13) . . ?
C9 Fe1 C3 111.83(13) . . ?
C7 Fe1 C3 140.78(13) . . ?
C1 Fe1 C4 68.92(12) . . ?
C10 Fe1 C4 177.96(12) . . ?
C6 Fe1 C4 139.78(13) . . ?
C2 Fe1 C4 68.10(12) . . ?
C5 Fe1 C4 40.35(12) . . ?
C9 Fe1 C4 138.92(13) . . ?
C7 Fe1 C4 112.71(13) . . ?
C3 Fe1 C4 40.14(13) . . ?
C1 Fe1 C8 177.52(13) . . ?
C10 Fe1 C8 69.24(12) . . ?
C6 Fe1 C8 68.53(13) . . ?
C2 Fe1 C8 140.60(13) . . ?
C5 Fe1 C8 138.21(12) . . ?
C9 Fe1 C8 40.61(11) . . ?
C7 Fe1 C8 40.05(12) . . ?
C3 Fe1 C8 113.40(13) . . ?
C4 Fe1 C8 112.41(13) . . ?
C35 S1 Ni1 87.81(11) . . ?
C35 S2 Ni1 87.74(12) . . ?
C10 P1 C17 103.43(14) . . ?
C10 P1 C11 103.48(13) . . ?
C17 P1 C11 105.03(14) . . ?
C10 P1 Ni1 122.42(10) . . ?
C17 P1 Ni1 108.28(10) . . ?
C11 P1 Ni1 112.63(11) . . ?
C1 P2 C29 106.77(13) . . ?
C1 P2 C23 101.61(13) . . ?
C29 P2 C23 106.49(14) . . ?
C1 P2 Ni1 120.12(10) . . ?
C29 P2 Ni1 106.32(10) . . ?
C23 P2 Ni1 114.64(9) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 P2 128.9(2) . . ?
C2 C1 P2 124.2(2) . . ?
C5 C1 Fe1 69.96(16) . . ?
C2 C1 Fe1 69.63(16) . . ?
P2 C1 Fe1 122.70(15) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe1 71.14(18) . . ?
C1 C2 Fe1 68.70(16) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 Fe1 68.51(17) . . ?
C4 C3 Fe1 70.01(18) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 127.2 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 68.71(17) . . ?
C3 C4 Fe1 69.85(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 127.2 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe1 70.94(18) . . ?
C1 C5 Fe1 68.50(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 70.75(18) . . ?
C10 C6 Fe1 68.95(17) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C6 108.6(3) . . ?
C8 C7 Fe1 70.39(17) . . ?
C6 C7 Fe1 68.36(16) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 127.1 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe1 69.56(17) . . ?
C9 C8 Fe1 68.90(16) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 127.3 . . ?
C8 C9 C10 107.8(3) . . ?
C8 C9 Fe1 70.49(17) . . ?
C10 C9 Fe1 68.15(16) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 C9 107.1(2) . . ?
C6 C10 P1 126.4(2) . . ?
C9 C10 P1 126.4(2) . . ?
C6 C10 Fe1 69.41(16) . . ?
C9 C10 Fe1 70.20(16) . . ?
P1 C10 Fe1 122.15(14) . . ?
C12 C11 C16 118.6(3) . . ?
C12 C11 P1 120.1(2) . . ?
C16 C11 P1 121.2(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 118.4(3) . . ?
C22 C17 P1 120.3(2) . . ?
C18 C17 P1 121.2(2) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P2 124.1(3) . . ?
C24 C23 P2 117.1(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 119.8(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C34 C29 C30 118.5(3) . . ?
C34 C29 P2 123.9(3) . . ?
C30 C29 P2 117.5(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.8(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 S2 115.9(4) . . ?
C36A C35 S2 144.4(4) . . ?
C36 C35 S1 137.6(4) . . ?
C36A C35 S1 109.1(4) . . ?
S2 C35 S1 106.50(17) . . ?
C38 N2 H2A 121(3) . . ?
C38 N2 H2B 125(3) . . ?
H2A N2 H2B 111(4) . . ?
C35 C36 C38 120.5(6) . . ?
C35 C36 C37 122.5(14) . . ?
C38 C36 C37 116.9(14) . . ?
N1 C37 C36 174(4) . . ?
O1 C38 N2 124.0(5) . . ?
O1 C38 C36 116.3(5) . . ?
N2 C38 C36 119.7(6) . . ?
C38A N2A H2C 114(4) . . ?
C38A N2A H2D 122(4) . . ?
H2C N2A H2D 113(5) . . ?
C38A C36A C35 112.9(7) . . ?
C38A C36A C37A 120.8(7) . . ?
C35 C36A C37A 126.3(6) . . ?
N1A C37A C36A 178.3(7) . . ?
O1A C38A N2A 120.4(18) . . ?
O1A C38A C36A 125.4(18) . . ?
N2A C38A C36A 114.2(8) . . ?
P4 Ni2 S4 90.95(3) . . ?
P4 Ni2 S3 168.70(3) . . ?
S4 Ni2 S3 78.03(3) . . ?
P4 Ni2 P3 100.80(3) . . ?
S4 Ni2 P3 166.05(3) . . ?
S3 Ni2 P3 90.46(3) . . ?
C41 Fe2 C42 41.85(12) . . ?
C41 Fe2 C49 110.14(13) . . ?
C42 Fe2 C49 140.19(12) . . ?
C41 Fe2 C50 108.91(12) . . ?
C42 Fe2 C50 111.10(13) . . ?
C49 Fe2 C50 41.32(14) . . ?
C41 Fe2 C45 41.39(13) . . ?
C42 Fe2 C45 69.45(15) . . ?
C49 Fe2 C45 109.57(16) . . ?
C50 Fe2 C45 136.84(13) . . ?
C41 Fe2 C46 137.87(13) . . ?
C42 Fe2 C46 110.92(13) . . ?
C49 Fe2 C46 69.06(14) . . ?
C50 Fe2 C46 41.49(12) . . ?
C45 Fe2 C46 178.33(13) . . ?
C41 Fe2 C43 69.39(12) . . ?
C42 Fe2 C43 40.92(12) . . ?
C49 Fe2 C43 177.54(16) . . ?
C50 Fe2 C43 141.13(15) . . ?
C45 Fe2 C43 68.40(15) . . ?
C46 Fe2 C43 112.99(14) . . ?
C41 Fe2 C48 139.99(14) . . ?
C42 Fe2 C48 178.17(14) . . ?
C49 Fe2 C48 40.86(13) . . ?
C50 Fe2 C48 68.81(14) . . ?
C45 Fe2 C48 111.94(16) . . ?
C46 Fe2 C48 67.73(15) . . ?
C43 Fe2 C48 138.12(14) . . ?
C41 Fe2 C44 69.03(13) . . ?
C42 Fe2 C44 68.48(15) . . ?
C49 Fe2 C44 137.52(17) . . ?
C50 Fe2 C44 177.47(13) . . ?
C45 Fe2 C44 40.63(13) . . ?
C46 Fe2 C44 141.04(13) . . ?
C43 Fe2 C44 40.02(15) . . ?
C48 Fe2 C44 111.70(16) . . ?
C41 Fe2 C47 177.71(13) . . ?
C42 Fe2 C47 138.37(13) . . ?
C49 Fe2 C47 68.34(14) . . ?
C50 Fe2 C47 68.81(13) . . ?
C45 Fe2 C47 140.47(15) . . ?
C46 Fe2 C47 40.22(13) . . ?
C43 Fe2 C47 112.21(13) . . ?
C48 Fe2 C47 39.80(14) . . ?
C44 Fe2 C47 113.26(14) . . ?
C75 S3 Ni2 87.16(10) . . ?
C75 S4 Ni2 87.42(10) . . ?
C50 P3 C57 103.15(15) . . ?
C50 P3 C51 102.64(15) . . ?
C57 P3 C51 105.86(16) . . ?
C50 P3 Ni2 122.36(11) . . ?
C57 P3 Ni2 110.23(11) . . ?
C51 P3 Ni2 111.18(11) . . ?
C63A P4 C41 107.1(4) . . ?
C63A P4 C69 97.9(4) . . ?
C41 P4 C69 102.55(14) . . ?
C41 P4 C63 108.8(3) . . ?
C69 P4 C63 108.6(3) . . ?
C63A P4 Ni2 118.9(4) . . ?
C41 P4 Ni2 113.85(10) . . ?
C69 P4 Ni2 114.25(10) . . ?
C63 P4 Ni2 108.5(3) . . ?
C45 C41 C42 107.1(3) . . ?
C45 C41 P4 129.8(2) . . ?
C42 C41 P4 123.0(2) . . ?
C45 C41 Fe2 70.32(19) . . ?
C42 C41 Fe2 69.09(17) . . ?
P4 C41 Fe2 123.26(17) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 Fe2 70.8(2) . . ?
C41 C42 Fe2 69.07(19) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Fe2 C42 H42 125.7 . . ?
C44 C43 C42 108.4(3) . . ?
C44 C43 Fe2 70.4(2) . . ?
C42 C43 Fe2 68.29(18) . . ?
C44 C43 H43 125.8 . . ?
C42 C43 H43 125.8 . . ?
Fe2 C43 H43 127.1 . . ?
C43 C44 C45 108.8(3) . . ?
C43 C44 Fe2 69.62(19) . . ?
C45 C44 Fe2 69.1(2) . . ?
C43 C44 H44 125.6 . . ?
C45 C44 H44 125.6 . . ?
Fe2 C44 H44 127.3 . . ?
C44 C45 C41 107.8(3) . . ?
C44 C45 Fe2 70.29(19) . . ?
C41 C45 Fe2 68.29(18) . . ?
C44 C45 H45 126.1 . . ?
C41 C45 H45 126.1 . . ?
Fe2 C45 H45 126.9 . . ?
C47 C46 C50 108.1(3) . . ?
C47 C46 Fe2 70.7(2) . . ?
C50 C46 Fe2 68.56(18) . . ?
C47 C46 H46 125.9 . . ?
C50 C46 H46 125.9 . . ?
Fe2 C46 H46 126.4 . . ?
C48 C47 C46 108.4(3) . . ?
C48 C47 Fe2 69.7(2) . . ?
C46 C47 Fe2 69.13(18) . . ?
C48 C47 H47 125.8 . . ?
C46 C47 H47 125.8 . . ?
Fe2 C47 H47 127.0 . . ?
C47 C48 C49 108.7(3) . . ?
C47 C48 Fe2 70.5(2) . . ?
C49 C48 Fe2 68.4(2) . . ?
C47 C48 H48 125.6 . . ?
C49 C48 H48 125.6 . . ?
Fe2 C48 H48 127.0 . . ?
C48 C49 C50 107.9(3) . . ?
C48 C49 Fe2 70.7(2) . . ?
C50 C49 Fe2 69.46(18) . . ?
C48 C49 H49 126.1 . . ?
C50 C49 H49 126.1 . . ?
Fe2 C49 H49 125.3 . . ?
C49 C50 C46 106.9(3) . . ?
C49 C50 P3 126.8(2) . . ?
C46 C50 P3 126.3(3) . . ?
C49 C50 Fe2 69.2(2) . . ?
C46 C50 Fe2 69.95(18) . . ?
P3 C50 Fe2 124.25(16) . . ?
C52 C51 C56 118.2(4) . . ?
C56 C51 C52A 111.8(5) . . ?
C52 C51 P3 119.8(4) . . ?
C56 C51 P3 121.0(3) . . ?
C52A C51 P3 121.1(4) . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C54 C53 C52 123.0(9) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C53 C54 C55 116.6(12) . . ?
C53 C54 H54 121.7 . . ?
C55 C54 H54 121.7 . . ?
C53A C52A C51 122.7(8) . . ?
C53A C52A H52A 118.7 . . ?
C51 C52A H52A 118.7 . . ?
C52A C53A C54A 113.9(15) . . ?
C52A C53A H53A 123.1 . . ?
C54A C53A H53A 123.1 . . ?
C55 C54A C53A 126(2) . . ?
C55 C54A H54A 116.9 . . ?
C53A C54A H54A 116.9 . . ?
C54A C55 C56 120.4(13) . . ?
C56 C55 C54 119.2(7) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C51 C56 C55 122.1(3) . . ?
C51 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C62 C57 C58 118.3(3) . . ?
C62 C57 P3 118.7(2) . . ?
C58 C57 P3 122.9(3) . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.1(4) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P4 118.8(3) . . ?
C68 C63 P4 121.2(3) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A P4 115.3(5) . . ?
C68A C63A P4 124.6(5) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C74 C69 C70 118.6(3) . . ?
C74 C69 P4 119.2(2) . . ?
C70 C69 P4 122.0(3) . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C72 C71 C70 121.0(4) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C73 120.4(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C74 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C69 C74 C73 121.2(3) . . ?
C69 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C76 C75 S4 134.6(4) . . ?
C76A C75 S4 118.3(7) . . ?
C76 C75 S3 119.2(4) . . ?
C76A C75 S3 135.4(7) . . ?
S4 C75 S3 106.17(15) . . ?
C78 N4 H4A 122(4) . . ?
C78 N4 H4B 123(3) . . ?
H4A N4 H4B 111(4) . . ?
C75 C76 C77 121.6(6) . . ?
C75 C76 C78 124.8(10) . . ?
C77 C76 C78 113.0(10) . . ?
N3 C77 C76 175.1(12) . . ?
N4 C78 O2 120.9(7) . . ?
N4 C78 C76 118.9(9) . . ?
O2 C78 C76 120.2(9) . . ?
C78A N4A H4C 116(4) . . ?
C78A N4A H4D 121(3) . . ?
H4C N4A H4D 120(4) . . ?
C78A C76A C77A 124.1(14) . . ?
C78A C76A C75 116.6(8) . . ?
C77A C76A C75 118.9(16) . . ?
N3A C77A C76A 176.4(17) . . ?
O2A C78A N4A 120.6(9) . . ?
O2A C78A C76A 126.0(10) . . ?
N4A C78A C76A 113.2(8) . . ?
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
Ni1 P2 2.1901(8) . ?
Ni1 S1 2.1965(8) . ?
Ni1 S2 2.1993(9) . ?
Ni1 P1 2.2060(9) . ?
Fe1 C1 2.012(3) . ?
Fe1 C10 2.012(3) . ?
Fe1 C6 2.018(3) . ?
Fe1 C2 2.024(3) . ?
Fe1 C5 2.031(3) . ?
Fe1 C9 2.039(3) . ?
Fe1 C7 2.050(3) . ?
Fe1 C3 2.058(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C8 2.060(3) . ?
S1 C35 1.726(4) . ?
S2 C35 1.725(4) . ?
P1 C10 1.808(3) . ?
P1 C17 1.815(3) . ?
P1 C11 1.826(3) . ?
P2 C1 1.793(3) . ?
P2 C29 1.822(3) . ?
P2 C23 1.827(3) . ?
C1 C5 1.434(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.408(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.421(4) . ?
C6 C10 1.432(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.440(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.380(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.360(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.383(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.396(7) . ?
C35 C36A 1.450(9) . ?
O1 C38 1.219(6) . ?
N1 C37 1.14(4) . ?
N2 C38 1.265(7) . ?
N2 H2A 0.913(19) . ?
N2 H2B 0.889(18) . ?
C36 C38 1.461(7) . ?
C36 C37 1.48(4) . ?
O1A C38A 1.22(4) . ?
N1A C37A 0.980(6) . ?
N2A C38A 1.371(12) . ?
N2A H2C 0.90(2) . ?
N2A H2D 0.891(19) . ?
C36A C38A 1.438(12) . ?
C36A C37A 1.600(8) . ?
Ni2 P4 2.1919(8) . ?
Ni2 S4 2.1967(8) . ?
Ni2 S3 2.2022(9) . ?
Ni2 P3 2.2198(8) . ?
Fe2 C41 2.010(3) . ?
Fe2 C42 2.010(3) . ?
Fe2 C49 2.015(3) . ?
Fe2 C50 2.018(3) . ?
Fe2 C45 2.037(3) . ?
Fe2 C46 2.037(3) . ?
Fe2 C43 2.043(3) . ?
Fe2 C48 2.046(4) . ?
Fe2 C44 2.053(3) . ?
Fe2 C47 2.057(3) . ?
S3 C75 1.733(3) . ?
S4 C75 1.730(3) . ?
P3 C50 1.811(3) . ?
P3 C57 1.821(3) . ?
P3 C51 1.827(3) . ?
P4 C63A 1.746(6) . ?
P4 C41 1.803(3) . ?
P4 C69 1.818(3) . ?
P4 C63 1.885(6) . ?
C41 C45 1.430(4) . ?
C41 C42 1.436(4) . ?
C42 C43 1.417(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.420(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.408(5) . ?
C46 C50 1.437(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.418(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(5) . ?
C49 H49 0.9500 . ?
C51 C52 1.349(7) . ?
C51 C56 1.371(4) . ?
C51 C52A 1.539(11) . ?
C52 C53 1.407(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.401(17) . ?
C54 H54 0.9500 . ?
C52A C53A 1.375(14) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.40(3) . ?
C53A H53A 0.9500 . ?
C54A C55 1.29(3) . ?
C54A H54A 0.9500 . ?
C55 C56 1.377(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.384(5) . ?
C57 C58 1.386(5) . ?
C58 C59 1.386(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.362(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C69 C74 1.380(5) . ?
C69 C70 1.395(4) . ?
C70 C71 1.384(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.361(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.293(14) . ?
C75 C76A 1.503(18) . ?
O2 C78 1.303(10) . ?
N3 C77 1.131(14) . ?
N4 C78 1.296(8) . ?
N4 H4A 0.902(19) . ?
N4 H4B 0.893(18) . ?
C76 C77 1.478(16) . ?
C76 C78 1.486(8) . ?
O2A C78A 1.227(12) . ?
N3A C77A 1.168(18) . ?
N4A C78A 1.368(11) . ?
N4A H4C 0.899(19) . ?
N4A H4D 0.884(19) . ?
C76A C78A 1.42(2) . ?
C76A C77A 1.432(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2^a H2B^a O2^a 0.889(18) 2.04(3) 2.883(8) 157(6) . yes
N2A^b H2C^b N3A^b 0.90(2) 2.24(3) 3.073(15) 153(6) . yes
N4^a H4B^a O1^a 0.893(18) 2.04(2) 2.919(6) 166(5) . yes
N4A^b H4C^b N1A^b 0.899(19) 2.15(7) 2.976(9) 152(12) . yes
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
C29 P2 C1 C5 -16.4(3) . . . . ?
C23 P2 C1 C5 95.0(3) . . . . ?
Ni1 P2 C1 C5 -137.4(2) . . . . ?
C29 P2 C1 C2 159.7(2) . . . . ?
C23 P2 C1 C2 -88.9(3) . . . . ?
Ni1 P2 C1 C2 38.7(3) . . . . ?
C29 P2 C1 Fe1 73.30(19) . . . . ?
C23 P2 C1 Fe1 -175.31(17) . . . . ?
Ni1 P2 C1 Fe1 -47.6(2) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
P2 C1 C2 C3 -176.7(2) . . . . ?
Fe1 C1 C2 C3 -60.3(2) . . . . ?
C5 C1 C2 Fe1 60.45(19) . . . . ?
P2 C1 C2 Fe1 -116.4(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
Fe1 C2 C3 C4 -58.9(2) . . . . ?
C1 C2 C3 Fe1 58.8(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
Fe1 C3 C4 C5 -58.0(2) . . . . ?
C2 C3 C4 Fe1 57.9(2) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
Fe1 C4 C5 C1 -58.6(2) . . . . ?
C3 C4 C5 Fe1 58.7(2) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
P2 C1 C5 C4 176.5(2) . . . . ?
Fe1 C1 C5 C4 60.1(2) . . . . ?
C2 C1 C5 Fe1 -60.23(19) . . . . ?
P2 C1 C5 Fe1 116.4(2) . . . . ?
C10 C6 C7 C8 0.0(3) . . . . ?
Fe1 C6 C7 C8 -59.1(2) . . . . ?
C10 C6 C7 Fe1 59.1(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
Fe1 C7 C8 C9 -58.0(2) . . . . ?
C6 C7 C8 Fe1 57.8(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 -58.1(2) . . . . ?
C7 C8 C9 Fe1 58.4(2) . . . . ?
C7 C6 C10 C9 0.2(3) . . . . ?
Fe1 C6 C10 C9 60.4(2) . . . . ?
C7 C6 C10 P1 -175.6(2) . . . . ?
Fe1 C6 C10 P1 -115.4(2) . . . . ?
C7 C6 C10 Fe1 -60.2(2) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
Fe1 C9 C10 C6 -59.90(19) . . . . ?
C8 C9 C10 P1 175.5(2) . . . . ?
Fe1 C9 C10 P1 115.9(2) . . . . ?
C8 C9 C10 Fe1 59.5(2) . . . . ?
C17 P1 C10 C6 169.8(2) . . . . ?
C11 P1 C10 C6 -80.8(3) . . . . ?
Ni1 P1 C10 C6 47.6(3) . . . . ?
C17 P1 C10 C9 -5.2(3) . . . . ?
C11 P1 C10 C9 104.1(3) . . . . ?
Ni1 P1 C10 C9 -127.5(2) . . . . ?
C17 P1 C10 Fe1 82.9(2) . . . . ?
C11 P1 C10 Fe1 -167.80(18) . . . . ?
Ni1 P1 C10 Fe1 -39.4(2) . . . . ?
C10 P1 C11 C12 42.5(3) . . . . ?
C17 P1 C11 C12 150.6(3) . . . . ?
Ni1 P1 C11 C12 -91.7(3) . . . . ?
C10 P1 C11 C16 -142.1(3) . . . . ?
C17 P1 C11 C16 -34.0(3) . . . . ?
Ni1 P1 C11 C16 83.7(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
P1 C11 C12 C13 174.8(3) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
P1 C11 C16 C15 -175.6(3) . . . . ?
C10 P1 C17 C22 -109.7(2) . . . . ?
C11 P1 C17 C22 142.1(2) . . . . ?
Ni1 P1 C17 C22 21.6(2) . . . . ?
C10 P1 C17 C18 66.6(3) . . . . ?
C11 P1 C17 C18 -41.6(3) . . . . ?
Ni1 P1 C17 C18 -162.2(2) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
P1 C17 C18 C19 -175.9(2) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 1.3(5) . . . . ?
C18 C17 C22 C21 -1.5(4) . . . . ?
P1 C17 C22 C21 174.8(2) . . . . ?
C1 P2 C23 C28 -127.8(3) . . . . ?
C29 P2 C23 C28 -16.2(3) . . . . ?
Ni1 P2 C23 C28 101.1(3) . . . . ?
C1 P2 C23 C24 56.1(3) . . . . ?
C29 P2 C23 C24 167.7(2) . . . . ?
Ni1 P2 C23 C24 -75.1(2) . . . . ?
C28 C23 C24 C25 1.4(5) . . . . ?
P2 C23 C24 C25 177.7(2) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
P2 C23 C28 C27 -177.4(3) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C1 P2 C29 C34 59.5(3) . . . . ?
C23 P2 C29 C34 -48.4(3) . . . . ?
Ni1 P2 C29 C34 -171.1(2) . . . . ?
C1 P2 C29 C30 -119.6(2) . . . . ?
C23 P2 C29 C30 132.4(2) . . . . ?
Ni1 P2 C29 C30 9.7(3) . . . . ?
C34 C29 C30 C31 -1.9(5) . . . . ?
P2 C29 C30 C31 177.3(3) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C30 C29 C34 C33 0.6(5) . . . . ?
P2 C29 C34 C33 -178.5(3) . . . . ?
C32 C33 C34 C29 0.8(5) . . . . ?
Ni1 S2 C35 C36 -179.4(3) . . . . ?
Ni1 S2 C35 C36A 178.7(7) . . . . ?
Ni1 S2 C35 S1 0.17(14) . . . . ?
Ni1 S1 C35 C36 179.2(5) . . . . ?
Ni1 S1 C35 C36A -179.3(4) . . . . ?
Ni1 S1 C35 S2 -0.17(14) . . . . ?
S2 C35 C36 C38 176.1(4) . . . . ?
S1 C35 C36 C38 -3.3(8) . . . . ?
S2 C35 C36 C37 -7.6(16) . . . . ?
S1 C35 C36 C37 173.0(15) . . . . ?
C35 C36 C38 O1 11.6(8) . . . . ?
C37 C36 C38 O1 -165.0(15) . . . . ?
C35 C36 C38 N2 -167.4(6) . . . . ?
C37 C36 C38 N2 16.0(17) . . . . ?
S2 C35 C36A C38A -0.1(12) . . . . ?
S1 C35 C36A C38A 178.4(5) . . . . ?
S2 C35 C36A C37A -177.7(3) . . . . ?
S1 C35 C36A C37A 0.8(8) . . . . ?
C35 C36A C38A O1A -6(2) . . . . ?
C37A C36A C38A O1A 172(2) . . . . ?
C35 C36A C38A N2A 170.9(9) . . . . ?
C37A C36A C38A N2A -11.3(13) . . . . ?
C63A P4 C41 C45 13.2(5) . . . . ?
C69 P4 C41 C45 -89.4(3) . . . . ?
C63 P4 C41 C45 25.5(4) . . . . ?
Ni2 P4 C41 C45 146.7(3) . . . . ?
C63A P4 C41 C42 -163.3(5) . . . . ?
C69 P4 C41 C42 94.1(3) . . . . ?
C63 P4 C41 C42 -151.0(4) . . . . ?
Ni2 P4 C41 C42 -29.8(3) . . . . ?
C63A P4 C41 Fe2 -78.1(4) . . . . ?
C69 P4 C41 Fe2 179.39(19) . . . . ?
C63 P4 C41 Fe2 -65.8(3) . . . . ?
Ni2 P4 C41 Fe2 55.4(2) . . . . ?
C45 C41 C42 C43 0.0(4) . . . . ?
P4 C41 C42 C43 177.2(2) . . . . ?
Fe2 C41 C42 C43 60.4(2) . . . . ?
C45 C41 C42 Fe2 -60.3(2) . . . . ?
P4 C41 C42 Fe2 116.9(2) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
Fe2 C42 C43 C44 59.1(3) . . . . ?
C41 C42 C43 Fe2 -59.3(2) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
Fe2 C43 C44 C45 58.1(3) . . . . ?
C42 C43 C44 Fe2 -57.8(2) . . . . ?
C43 C44 C45 C41 -0.3(4) . . . . ?
Fe2 C44 C45 C41 58.2(3) . . . . ?
C43 C44 C45 Fe2 -58.4(3) . . . . ?
C42 C41 C45 C44 0.1(4) . . . . ?
P4 C41 C45 C44 -176.8(3) . . . . ?
Fe2 C41 C45 C44 -59.4(3) . . . . ?
C42 C41 C45 Fe2 59.5(2) . . . . ?
P4 C41 C45 Fe2 -117.4(3) . . . . ?
C50 C46 C47 C48 -0.2(4) . . . . ?
Fe2 C46 C47 C48 -58.7(3) . . . . ?
C50 C46 C47 Fe2 58.5(2) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
Fe2 C47 C48 C49 -57.9(3) . . . . ?
C46 C47 C48 Fe2 58.4(2) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
Fe2 C48 C49 C50 -59.8(2) . . . . ?
C47 C48 C49 Fe2 59.2(3) . . . . ?
C48 C49 C50 C46 0.5(4) . . . . ?
Fe2 C49 C50 C46 -60.1(2) . . . . ?
C48 C49 C50 P3 178.5(3) . . . . ?
Fe2 C49 C50 P3 117.9(3) . . . . ?
C48 C49 C50 Fe2 60.6(3) . . . . ?
C47 C46 C50 C49 -0.2(4) . . . . ?
Fe2 C46 C50 C49 59.6(2) . . . . ?
C47 C46 C50 P3 -178.2(2) . . . . ?
Fe2 C46 C50 P3 -118.4(3) . . . . ?
C47 C46 C50 Fe2 -59.8(2) . . . . ?
C57 P3 C50 C49 163.1(3) . . . . ?
C51 P3 C50 C49 53.3(3) . . . . ?
Ni2 P3 C50 C49 -72.2(3) . . . . ?
C57 P3 C50 C46 -19.2(3) . . . . ?
C51 P3 C50 C46 -129.1(3) . . . . ?
Ni2 P3 C50 C46 105.4(3) . . . . ?
C57 P3 C50 Fe2 -108.4(2) . . . . ?
C51 P3 C50 Fe2 141.7(2) . . . . ?
Ni2 P3 C50 Fe2 16.2(3) . . . . ?
C50 P3 C51 C52 25.1(7) . . . . ?
C57 P3 C51 C52 -82.7(7) . . . . ?
Ni2 P3 C51 C52 157.6(6) . . . . ?
C50 P3 C51 C56 -166.6(3) . . . . ?
C57 P3 C51 C56 85.6(3) . . . . ?
Ni2 P3 C51 C56 -34.1(3) . . . . ?
C50 P3 C51 C52A -16.4(7) . . . . ?
C57 P3 C51 C52A -124.2(7) . . . . ?
Ni2 P3 C51 C52A 116.1(7) . . . . ?
C56 C51 C52 C53 17.8(10) . . . . ?
P3 C51 C52 C53 -173.6(6) . . . . ?
C51 C52 C53 C54 -6.2(14) . . . . ?
C52 C53 C54 C55 -5.5(16) . . . . ?
C56 C51 C52A C53A -15.8(13) . . . . ?
P3 C51 C52A C53A -168.5(8) . . . . ?
C51 C52A C53A C54A 6.0(17) . . . . ?
C52A C53A C54A C55 0(2) . . . . ?
C53A C54A C55 C56 4.5(19) . . . . ?
C53 C54 C55 C56 5.3(13) . . . . ?
C52 C51 C56 C55 -18.4(8) . . . . ?
C52A C51 C56 C55 20.3(8) . . . . ?
P3 C51 C56 C55 173.1(3) . . . . ?
C54A C55 C56 C51 -16.3(11) . . . . ?
C54 C55 C56 C51 6.5(8) . . . . ?
C50 P3 C57 C62 82.1(3) . . . . ?
C51 P3 C57 C62 -170.5(3) . . . . ?
Ni2 P3 C57 C62 -50.2(3) . . . . ?
C50 P3 C57 C58 -101.4(3) . . . . ?
C51 P3 C57 C58 6.0(3) . . . . ?
Ni2 P3 C57 C58 126.4(3) . . . . ?
C62 C57 C58 C59 -0.6(6) . . . . ?
P3 C57 C58 C59 -177.2(3) . . . . ?
C57 C58 C59 C60 0.2(7) . . . . ?
C58 C59 C60 C61 -0.5(7) . . . . ?
C59 C60 C61 C62 1.3(7) . . . . ?
C60 C61 C62 C57 -1.7(6) . . . . ?
C58 C57 C62 C61 1.4(5) . . . . ?
P3 C57 C62 C61 178.1(3) . . . . ?
C41 P4 C63 C64 120.1(4) . . . . ?
C69 P4 C63 C64 -129.0(4) . . . . ?
Ni2 P4 C63 C64 -4.3(4) . . . . ?
C41 P4 C63 C68 -60.9(5) . . . . ?
C69 P4 C63 C68 50.0(5) . . . . ?
Ni2 P4 C63 C68 174.7(4) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
P4 C63 C64 C65 179.0(6) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
P4 C63 C68 C67 -179.0(6) . . . . ?
C41 P4 C63A C64A 117.8(4) . . . . ?
C69 P4 C63A C64A -136.4(4) . . . . ?
Ni2 P4 C63A C64A -13.0(6) . . . . ?
C41 P4 C63A C68A -59.1(6) . . . . ?
C69 P4 C63A C68A 46.8(6) . . . . ?
Ni2 P4 C63A C68A 170.2(5) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
P4 C63A C64A C65A -177.0(8) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
P4 C63A C68A C67A 176.7(9) . . . . ?
C63A P4 C69 C74 -150.5(5) . . . . ?
C41 P4 C69 C74 -40.9(3) . . . . ?
C63 P4 C69 C74 -155.9(4) . . . . ?
Ni2 P4 C69 C74 82.8(3) . . . . ?
C63A P4 C69 C70 34.6(5) . . . . ?
C41 P4 C69 C70 144.2(3) . . . . ?
C63 P4 C69 C70 29.2(4) . . . . ?
Ni2 P4 C69 C70 -92.1(3) . . . . ?
C74 C69 C70 C71 0.9(6) . . . . ?
P4 C69 C70 C71 175.8(3) . . . . ?
C69 C70 C71 C72 -1.0(7) . . . . ?
C70 C71 C72 C73 0.4(8) . . . . ?
C71 C72 C73 C74 0.4(7) . . . . ?
C70 C69 C74 C73 -0.1(5) . . . . ?
P4 C69 C74 C73 -175.2(3) . . . . ?
C72 C73 C74 C69 -0.6(6) . . . . ?
Ni2 S4 C75 C76 -168.3(9) . . . . ?
Ni2 S4 C75 C76A -167.1(9) . . . . ?
Ni2 S4 C75 S3 9.54(12) . . . . ?
Ni2 S3 C75 C76 168.7(7) . . . . ?
Ni2 S3 C75 C76A 166.3(11) . . . . ?
Ni2 S3 C75 S4 -9.52(12) . . . . ?
S4 C75 C76 C77 173.5(6) . . . . ?
S3 C75 C76 C77 -4.2(14) . . . . ?
S4 C75 C76 C78 2.8(17) . . . . ?
S3 C75 C76 C78 -174.9(8) . . . . ?
C75 C76 C78 N4 164.7(9) . . . . ?
C77 C76 C78 N4 -6.6(13) . . . . ?
C75 C76 C78 O2 -16.3(16) . . . . ?
C77 C76 C78 O2 172.3(9) . . . . ?
S4 C75 C76A C78A 174.1(9) . . . . ?
S3 C75 C76A C78A -1(2) . . . . ?
S4 C75 C76A C77A -13.6(18) . . . . ?
S3 C75 C76A C77A 171.0(8) . . . . ?
C77A C76A C78A O2A -161.7(14) . . . . ?
C75 C76A C78A O2A 10(2) . . . . ?
C77A C76A C78A N4A 16(2) . . . . ?
C75 C76A C78A N4A -172.5(11) . . . . ?
