#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:57:55 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712288.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_7712288
loop_
_publ_author_name
'Song, Li-Cheng'
'Wang, Yin-Peng'
'Dong, Yi-Xiong'
'Yang, Xi-Yue'
_publ_section_title
;
 Functionalized nickel(II)-iron(II) dithiolates as biomimetic models of
 [NiFe]-H2ases
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00039G
_journal_year                    2023
_chemical_formula_sum            'C57 H53 B Cl2 F4 Fe Ni O P4 S2'
_chemical_formula_weight         1214.26
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6406(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3008(2)
_cell_length_b                   18.4257(3)
_cell_length_c                   22.9287(3)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7760
_cell_measurement_theta_min      3.0060
_cell_volume                     5600.87(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2740
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21678
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1244P)²+1.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8463
_reflns_number_total             9961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00039g2.cif
_cod_data_source_block           Complex3
_cod_original_cell_volume        5600.84(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712288
_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   0.469
_shelx_estimated_absorpt_t_max   0.530
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
Fe1 Fe 0.42245(4) 0.26363(3) 0.50653(2) 0.03421(17) Uani 1 1 d . . . . .
Ni1 Ni 0.33608(4) 0.25449(3) 0.39119(3) 0.03225(17) Uani 1 1 d . . . . .
S1 S 0.49691(6) 0.26804(5) 0.41888(4) 0.0359(2) Uani 1 1 d . . . . .
S2 S 0.29825(6) 0.33466(5) 0.45691(4) 0.0396(2) Uani 1 1 d . . . . .
P1 P 0.17745(7) 0.24684(5) 0.35756(4) 0.0355(2) Uani 1 1 d . . . . .
P2 P 0.36577(7) 0.17150(5) 0.32752(4) 0.0365(2) Uani 1 1 d . . . . .
P3 P 0.56513(7) 0.25902(6) 0.56088(4) 0.0421(2) Uani 1 1 d . . . . .
P4 P 0.34712(8) 0.26928(6) 0.58891(4) 0.0433(2) Uani 1 1 d . . . . .
O1 O 0.3858(3) 0.10778(18) 0.49914(16) 0.0645(8) Uani 1 1 d . . . . .
C1 C 0.1300(3) 0.3285(2) 0.32135(17) 0.0435(8) Uani 1 1 d . . . . .
C2 C 0.0278(4) 0.3377(3) 0.3056(2) 0.0623(12) Uani 1 1 d . . . . .
H2 H -0.018244 0.303204 0.316365 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0054(5) 0.3979(3) 0.2739(3) 0.0804(17) Uani 1 1 d . . . . .
H3 H -0.073881 0.404045 0.263556 0.097 Uiso 1 1 calc R U . . .
C4 C 0.0619(6) 0.4484(3) 0.2578(3) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.038855 0.489109 0.236753 0.110 Uiso 1 1 calc R U . . .
C5 C 0.1628(6) 0.4399(3) 0.2724(3) 0.097(2) Uani 1 1 d . . . . .
H5 H 0.208306 0.474165 0.260604 0.116 Uiso 1 1 calc R U . . .
C6 C 0.1975(4) 0.3801(3) 0.3049(3) 0.0673(13) Uani 1 1 d . . . . .
H6 H 0.266123 0.374707 0.315471 0.081 Uiso 1 1 calc R U . . .
C7 C 0.0817(3) 0.2221(2) 0.40683(19) 0.0451(8) Uani 1 1 d . . . . .
C8 C 0.0404(4) 0.1530(3) 0.4072(2) 0.0634(12) Uani 1 1 d . . . . .
H8 H 0.061906 0.117242 0.382446 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0337(5) 0.1378(4) 0.4449(3) 0.0838(18) Uani 1 1 d . . . . .
H9 H -0.061880 0.091668 0.445164 0.101 Uiso 1 1 calc R U . . .
C10 C -0.0656(4) 0.1902(4) 0.4817(3) 0.0800(17) Uani 1 1 d . . . . .
H10 H -0.115227 0.179374 0.506673 0.096 Uiso 1 1 calc R U . . .
C11 C -0.0250(4) 0.2575(4) 0.4818(3) 0.0706(15) Uani 1 1 d . . . . .
H11 H -0.046768 0.292645 0.507061 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0487(3) 0.2748(3) 0.4446(2) 0.0526(10) Uani 1 1 d . . . . .
H12 H 0.076075 0.321242 0.444911 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1664(3) 0.1789(2) 0.29885(19) 0.0484(9) Uani 1 1 d . . . . .
H13A H 0.100492 0.156129 0.297534 0.058 Uiso 1 1 calc R U . . .
H13B H 0.173041 0.202339 0.261485 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2469(3) 0.1223(2) 0.3094(2) 0.0496(9) Uani 1 1 d . . . . .
H14A H 0.251642 0.092942 0.274589 0.060 Uiso 1 1 calc R U . . .
H14B H 0.231871 0.090839 0.341408 0.060 Uiso 1 1 calc R U . . .
C015 C 0.5374(4) 0.2613(3) 0.6373(2) 0.0637(13) Uani 1 1 d . . . . .
H015 H 0.589029 0.258062 0.667073 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3985(3) 0.2076(2) 0.25758(17) 0.0422(8) Uani 1 1 d . . . . .
C16 C 0.4365(4) 0.2770(3) 0.2544(2) 0.0524(10) Uani 1 1 d . . . . .
H16 H 0.443031 0.305906 0.287769 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4650(4) 0.3040(3) 0.2020(2) 0.0687(13) Uani 1 1 d . . . . .
H17 H 0.490877 0.350729 0.200274 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4553(5) 0.2618(3) 0.1524(2) 0.0718(15) Uani 1 1 d . . . . .
H18 H 0.476074 0.279455 0.117284 0.086 Uiso 1 1 calc R U . . .
C018 C 0.4443(4) 0.2675(3) 0.6496(2) 0.0639(13) Uani 1 1 d . . . . .
H018 H 0.427746 0.270865 0.688104 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4143(5) 0.1932(4) 0.1550(2) 0.0769(16) Uani 1 1 d . . . . .
H19 H 0.405231 0.165240 0.121229 0.092 Uiso 1 1 calc R U . . .
C20 C 0.3869(4) 0.1659(3) 0.2073(2) 0.0629(12) Uani 1 1 d . . . . .
H20 H 0.360536 0.119270 0.208786 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4594(3) 0.1016(2) 0.34557(16) 0.0413(8) Uani 1 1 d . . . . .
C22 C 0.5531(3) 0.1028(2) 0.3245(2) 0.0525(10) Uani 1 1 d . . . . .
H22 H 0.570457 0.140564 0.300266 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6217(3) 0.0482(3) 0.3391(3) 0.0619(12) Uani 1 1 d . . . . .
H23 H 0.684977 0.049258 0.324554 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5972(4) -0.0076(3) 0.3750(2) 0.0650(12) Uani 1 1 d . . . . .
H24 H 0.643532 -0.044274 0.384735 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5041(5) -0.0089(3) 0.3965(3) 0.0720(14) Uani 1 1 d . . . . .
H25 H 0.487244 -0.046432 0.420981 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4357(4) 0.0452(3) 0.3820(2) 0.0573(11) Uani 1 1 d . . . . .
H26 H 0.372606 0.043981 0.396729 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5174(3) 0.3662(2) 0.40666(18) 0.0479(9) Uani 1 1 d . . . . .
H27A H 0.588375 0.374801 0.402281 0.058 Uiso 1 1 calc R U . . .
H27B H 0.479492 0.381101 0.370762 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4849(3) 0.4106(2) 0.45681(19) 0.0474(9) Uani 1 1 d . . . . .
H28A H 0.455281 0.455507 0.441455 0.057 Uiso 1 1 calc R U . . .
H28B H 0.544138 0.423121 0.482316 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4100(3) 0.3731(2) 0.49260(17) 0.0423(8) Uani 1 1 d . . . . .
H29 H 0.397084 0.400062 0.528091 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6481(3) 0.1793(2) 0.55821(19) 0.0492(9) Uani 1 1 d . . . . .
C31 C 0.6458(3) 0.1354(3) 0.5087(2) 0.0574(11) Uani 1 1 d . . . . .
H31 H 0.602631 0.146709 0.475977 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7075(4) 0.0752(3) 0.5081(3) 0.0661(12) Uani 1 1 d . . . . .
H32 H 0.705789 0.046610 0.474604 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7705(4) 0.0568(3) 0.5552(3) 0.0703(14) Uani 1 1 d . . . . .
H33 H 0.810487 0.015488 0.554271 0.084 Uiso 1 1 calc R U . . .
C34 C 0.7749(4) 0.0996(3) 0.6045(3) 0.0784(16) Uani 1 1 d . . . . .
H34 H 0.818533 0.087682 0.636806 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7141(4) 0.1608(3) 0.6058(2) 0.0671(13) Uani 1 1 d . . . . .
H35 H 0.717809 0.189777 0.639047 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6548(3) 0.3337(2) 0.5575(2) 0.0489(9) Uani 1 1 d . . . . .
C37 C 0.6535(4) 0.3930(3) 0.5949(2) 0.0642(12) Uani 1 1 d . . . . .
H37 H 0.610826 0.392478 0.625093 0.077 Uiso 1 1 calc R U . . .
C38 C 0.7142(5) 0.4524(3) 0.5882(3) 0.0844(19) Uani 1 1 d . . . . .
H38 H 0.713399 0.491200 0.614106 0.101 Uiso 1 1 calc R U . . .
C39 C 0.7764(5) 0.4541(3) 0.5426(4) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.816347 0.494585 0.537106 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7789(4) 0.3957(3) 0.5054(3) 0.0786(16) Uani 1 1 d . . . . .
H40 H 0.821136 0.396771 0.475024 0.094 Uiso 1 1 calc R U . . .
C41 C 0.7190(3) 0.3352(3) 0.5128(2) 0.0584(11) Uani 1 1 d . . . . .
H41 H 0.721891 0.295727 0.487693 0.070 Uiso 1 1 calc R U . . .
C42 C 0.2740(3) 0.3499(3) 0.60544(19) 0.0532(10) Uani 1 1 d . . . . .
C43 C 0.3202(4) 0.4086(3) 0.6344(3) 0.0727(14) Uani 1 1 d . . . . .
H43 H 0.388378 0.406465 0.647062 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2649(6) 0.4703(4) 0.6443(3) 0.096(2) Uani 1 1 d . . . . .
H44 H 0.296199 0.509448 0.663811 0.115 Uiso 1 1 calc R U . . .
C45 C 0.1659(6) 0.4743(4) 0.6260(4) 0.098(2) Uani 1 1 d . . . . .
H45 H 0.129277 0.515846 0.633446 0.118 Uiso 1 1 calc R U . . .
C46 C 0.1196(5) 0.4172(4) 0.5965(4) 0.098(2) Uani 1 1 d . . . . .
H46 H 0.051933 0.420519 0.583049 0.118 Uiso 1 1 calc R U . . .
C47 C 0.1728(4) 0.3546(3) 0.5867(3) 0.0719(15) Uani 1 1 d . . . . .
H47 H 0.140599 0.315659 0.567370 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2614(3) 0.1949(2) 0.60616(18) 0.0494(9) Uani 1 1 d . . . . .
C49 C 0.2567(4) 0.1707(3) 0.6633(2) 0.0640(12) Uani 1 1 d . . . . .
H49 H 0.295036 0.193419 0.693795 0.077 Uiso 1 1 calc R U . . .
C50 C 0.1950(5) 0.1128(3) 0.6749(3) 0.0748(15) Uani 1 1 d . . . . .
H50 H 0.192850 0.096434 0.713095 0.090 Uiso 1 1 calc R U . . .
C51 C 0.1379(4) 0.0799(3) 0.6312(3) 0.0699(14) Uani 1 1 d . . . . .
H51 H 0.097347 0.040763 0.639477 0.084 Uiso 1 1 calc R U . . .
C52 C 0.1397(4) 0.1043(3) 0.5743(3) 0.0719(14) Uani 1 1 d . . . . .
H52 H 0.099446 0.082228 0.544343 0.086 Uiso 1 1 calc R U . . .
C53 C 0.2019(3) 0.1619(3) 0.5623(2) 0.0573(11) Uani 1 1 d . . . . .
H53 H 0.203272 0.178363 0.524018 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4002(3) 0.1680(2) 0.50146(16) 0.0443(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8171(7) 0.1806(7) 0.2973(4) 0.120(3) Uani 0.684(12) 1 d . . P A 1
Cl2 Cl 0.7719(5) 0.3250(2) 0.3443(3) 0.1209(18) Uani 0.684(12) 1 d . . P A 1
Cl1' Cl 0.7854(17) 0.1864(11) 0.2824(9) 0.122(6) Uani 0.316(12) 1 d . . P A 2
Cl2' Cl 0.7257(10) 0.3082(10) 0.3229(5) 0.132(5) Uani 0.316(12) 1 d . . P A 2
C55 C 0.7592(12) 0.2332(7) 0.3461(7) 0.178(7) Uani 1 1 d . . . . .
H55A H 0.687621 0.222490 0.341281 0.213 Uiso 1 1 calc R U . A 1
H55B H 0.783269 0.217275 0.385087 0.213 Uiso 1 1 calc R U . A 1
F1 F 0.3899(6) 0.4787(8) 0.2792(5) 0.192(6) Uani 0.684(12) 1 d . . P A 1
F1' F 0.5298(13) 0.5664(8) 0.2412(10) 0.127(8) Uani 0.316(12) 1 d . . P A 2
F2 F 0.4619(10) 0.5674(5) 0.2793(3) 0.206(5) Uani 1 1 d . . . . .
F3 F 0.4332(4) 0.5038(3) 0.19613(19) 0.1212(17) Uani 1 1 d . . . . .
F4 F 0.5427(4) 0.4609(3) 0.2682(2) 0.1225(17) Uani 1 1 d . . . . .
B1 B 0.4680(4) 0.5069(3) 0.2525(3) 0.0592(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
C54 Fe1 C29 161.74(18) . . ?
C54 Fe1 P3 97.47(14) . . ?
C29 Fe1 P3 100.54(11) . . ?
C54 Fe1 P4 91.03(13) . . ?
C29 Fe1 P4 92.88(11) . . ?
P3 Fe1 P4 86.98(4) . . ?
C54 Fe1 S1 93.33(12) . . ?
C29 Fe1 S1 82.24(11) . . ?
P3 Fe1 S1 94.80(4) . . ?
P4 Fe1 S1 175.02(5) . . ?
C54 Fe1 S2 114.49(14) . . ?
C29 Fe1 S2 47.55(11) . . ?
P3 Fe1 S2 148.04(4) . . ?
P4 Fe1 S2 92.19(4) . . ?
S1 Fe1 S2 83.83(3) . . ?
P2 Ni1 P1 86.59(4) . . ?
P2 Ni1 S1 92.78(4) . . ?
P1 Ni1 S1 175.34(4) . . ?
P2 Ni1 S2 176.60(4) . . ?
P1 Ni1 S2 90.98(4) . . ?
S1 Ni1 S2 89.83(4) . . ?
C27 S1 Ni1 102.66(14) . . ?
C27 S1 Fe1 104.14(13) . . ?
Ni1 S1 Fe1 76.80(3) . . ?
C29 S2 Ni1 110.68(13) . . ?
C29 S2 Fe1 57.86(13) . . ?
Ni1 S2 Fe1 76.39(3) . . ?
C1 P1 C7 104.89(19) . . ?
C1 P1 C13 103.1(2) . . ?
C7 P1 C13 105.4(2) . . ?
C1 P1 Ni1 113.47(14) . . ?
C7 P1 Ni1 119.86(14) . . ?
C13 P1 Ni1 108.64(14) . . ?
C21 P2 C15 104.55(17) . . ?
C21 P2 C14 105.26(19) . . ?
C15 P2 C14 104.0(2) . . ?
C21 P2 Ni1 120.31(12) . . ?
C15 P2 Ni1 113.85(13) . . ?
C14 P2 Ni1 107.40(14) . . ?
C015 P3 C36 102.0(2) . . ?
C015 P3 C30 102.6(2) . . ?
C36 P3 C30 101.82(19) . . ?
C015 P3 Fe1 108.27(17) . . ?
C36 P3 Fe1 119.07(14) . . ?
C30 P3 Fe1 120.45(15) . . ?
C018 P4 C42 102.3(2) . . ?
C018 P4 C48 103.6(2) . . ?
C42 P4 C48 102.14(19) . . ?
C018 P4 Fe1 107.98(16) . . ?
C42 P4 Fe1 119.98(15) . . ?
C48 P4 Fe1 118.59(14) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 P1 119.2(3) . . ?
C2 C1 P1 121.3(3) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 P1 121.9(4) . . ?
C12 C7 P1 118.7(3) . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 P1 110.0(3) . . ?
C14 C13 H13A 109.7 . . ?
P1 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 P2 106.5(3) . . ?
C13 C14 H14A 110.4 . . ?
P2 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
P2 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C018 C015 P3 118.8(4) . . ?
C018 C015 H015 120.6 . . ?
P3 C015 H015 120.6 . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 P2 120.0(3) . . ?
C20 C15 P2 120.9(3) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C015 C018 P4 117.9(4) . . ?
C015 C018 H018 121.1 . . ?
P4 C018 H018 121.1 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P2 122.2(3) . . ?
C26 C21 P2 118.9(3) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 S1 111.2(3) . . ?
C28 C27 H27A 109.4 . . ?
S1 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
S1 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 114.2(3) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 S2 119.6(3) . . ?
C28 C29 Fe1 119.2(3) . . ?
S2 C29 Fe1 74.59(15) . . ?
C28 C29 H29 112.8 . . ?
S2 C29 H29 112.8 . . ?
Fe1 C29 H29 112.8 . . ?
C35 C30 C31 118.0(4) . . ?
C35 C30 P3 120.9(4) . . ?
C31 C30 P3 121.1(3) . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.1(5) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C41 C36 C37 118.7(4) . . ?
C41 C36 P3 119.3(3) . . ?
C37 C36 P3 121.6(4) . . ?
C38 C37 C36 121.3(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.7(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 120.0(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C47 C42 C43 118.9(5) . . ?
C47 C42 P4 120.4(4) . . ?
C43 C42 P4 120.6(4) . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.4(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C53 C48 C49 118.8(5) . . ?
C53 C48 P4 120.1(3) . . ?
C49 C48 P4 121.0(4) . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.5(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 120.8(5) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
O1 C54 Fe1 178.9(4) . . ?
Cl2 C55 Cl1 119.8(8) . . ?
Cl2' C55 Cl1' 103.0(13) . . ?
Cl2 C55 H55A 107.4 . . ?
Cl1 C55 H55A 107.4 . . ?
Cl2 C55 H55B 107.4 . . ?
Cl1 C55 H55B 107.4 . . ?
H55A C55 H55B 106.9 . . ?
F2 B1 F4 119.9(6) . . ?
F2 B1 F3 118.1(6) . . ?
F4 B1 F3 115.3(5) . . ?
F2 B1 F1 92.0(9) . . ?
F4 B1 F1 102.5(7) . . ?
F3 B1 F1 101.8(7) . . ?
F2 B1 F1' 58.0(10) . . ?
F4 B1 F1' 96.4(9) . . ?
F3 B1 F1' 90.9(9) . . ?
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
Fe1 C54 1.788(4) . ?
Fe1 C29 2.047(4) . ?
Fe1 P3 2.1860(11) . ?
Fe1 P4 2.2112(10) . ?
Fe1 S1 2.3127(10) . ?
Fe1 S2 2.3308(10) . ?
Ni1 P2 2.1723(10) . ?
Ni1 P1 2.1916(11) . ?
Ni1 S1 2.1958(10) . ?
Ni1 S2 2.1975(10) . ?
S1 C27 1.853(4) . ?
S2 C29 1.784(4) . ?
P1 C1 1.807(4) . ?
P1 C7 1.827(4) . ?
P1 C13 1.835(4) . ?
P2 C21 1.817(4) . ?
P2 C15 1.821(4) . ?
P2 C14 1.840(4) . ?
P3 C015 1.821(5) . ?
P3 C36 1.827(4) . ?
P3 C30 1.841(4) . ?
P4 C018 1.821(5) . ?
P4 C42 1.832(5) . ?
P4 C48 1.846(5) . ?
O1 C54 1.127(5) . ?
C1 C6 1.381(7) . ?
C1 C2 1.389(6) . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.387(7) . ?
C7 C12 1.395(7) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.500(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C015 C018 1.296(8) . ?
C015 H015 0.9300 . ?
C15 C16 1.380(6) . ?
C15 C20 1.384(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(9) . ?
C18 H18 0.9300 . ?
C018 H018 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.373(6) . ?
C21 C26 1.385(6) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.503(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C30 C35 1.386(7) . ?
C30 C31 1.392(7) . ?
C31 C32 1.381(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.386(7) . ?
C36 C37 1.390(6) . ?
C37 C38 1.376(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.382(7) . ?
C42 C43 1.386(7) . ?
C43 C44 1.383(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.351(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.370(7) . ?
C48 C49 1.391(6) . ?
C49 C50 1.384(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.350(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.388(7) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
Cl1 C55 1.711(16) . ?
Cl2 C55 1.700(13) . ?
Cl1' C55 1.76(2) . ?
Cl2' C55 1.533(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
F1 B1 1.352(10) . ?
F1' B1 1.407(15) . ?
F2 B1 1.280(8) . ?
F3 B1 1.337(7) . ?
F4 B1 1.333(7) . ?
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
C7 P1 C1 C6 148.2(4) . . . . ?
C13 P1 C1 C6 -101.8(4) . . . . ?
Ni1 P1 C1 C6 15.6(4) . . . . ?
C7 P1 C1 C2 -37.1(4) . . . . ?
C13 P1 C1 C2 73.0(4) . . . . ?
Ni1 P1 C1 C2 -169.7(4) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
P1 C1 C2 C3 -174.9(5) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
P1 C1 C6 C5 174.2(5) . . . . ?
C4 C5 C6 C1 1.3(12) . . . . ?
C1 P1 C7 C8 128.2(4) . . . . ?
C13 P1 C7 C8 19.7(4) . . . . ?
Ni1 P1 C7 C8 -102.9(4) . . . . ?
C1 P1 C7 C12 -51.1(4) . . . . ?
C13 P1 C7 C12 -159.5(3) . . . . ?
Ni1 P1 C7 C12 77.8(4) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
P1 C7 C8 C9 -178.8(4) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C7 -0.2(8) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
P1 C7 C12 C11 179.0(4) . . . . ?
C1 P1 C13 C14 150.0(3) . . . . ?
C7 P1 C13 C14 -100.2(3) . . . . ?
Ni1 P1 C13 C14 29.4(3) . . . . ?
P1 C13 C14 P2 -46.9(3) . . . . ?
C21 P2 C14 C13 175.6(3) . . . . ?
C15 P2 C14 C13 -74.7(3) . . . . ?
Ni1 P2 C14 C13 46.3(3) . . . . ?
C36 P3 C015 C018 124.1(5) . . . . ?
C30 P3 C015 C018 -130.7(5) . . . . ?
Fe1 P3 C015 C018 -2.3(6) . . . . ?
C21 P2 C15 C16 -110.7(4) . . . . ?
C14 P2 C15 C16 139.1(4) . . . . ?
Ni1 P2 C15 C16 22.5(4) . . . . ?
C21 P2 C15 C20 68.5(4) . . . . ?
C14 P2 C15 C20 -41.7(4) . . . . ?
Ni1 P2 C15 C20 -158.3(4) . . . . ?
C20 C15 C16 C17 -1.6(7) . . . . ?
P2 C15 C16 C17 177.6(4) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
P3 C015 C018 P4 2.8(7) . . . . ?
C42 P4 C018 C015 -129.4(5) . . . . ?
C48 P4 C018 C015 124.6(5) . . . . ?
Fe1 P4 C018 C015 -2.0(6) . . . . ?
C17 C18 C19 C20 -2.4(10) . . . . ?
C18 C19 C20 C15 1.2(10) . . . . ?
C16 C15 C20 C19 0.9(8) . . . . ?
P2 C15 C20 C19 -178.4(5) . . . . ?
C15 P2 C21 C22 25.6(4) . . . . ?
C14 P2 C21 C22 134.9(4) . . . . ?
Ni1 P2 C21 C22 -103.9(3) . . . . ?
C15 P2 C21 C26 -154.6(4) . . . . ?
C14 P2 C21 C26 -45.3(4) . . . . ?
Ni1 P2 C21 C26 75.9(4) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
P2 C21 C22 C23 -179.6(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 C21 0.0(9) . . . . ?
C22 C21 C26 C25 -0.4(7) . . . . ?
P2 C21 C26 C25 179.7(4) . . . . ?
Ni1 S1 C27 C28 81.8(3) . . . . ?
Fe1 S1 C27 C28 2.4(3) . . . . ?
S1 C27 C28 C29 -22.0(5) . . . . ?
C27 C28 C29 S2 -51.9(5) . . . . ?
C27 C28 C29 Fe1 36.3(5) . . . . ?
Ni1 S2 C29 C28 57.4(3) . . . . ?
Fe1 S2 C29 C28 115.1(3) . . . . ?
Ni1 S2 C29 Fe1 -57.71(12) . . . . ?
C015 P3 C30 C35 -33.4(5) . . . . ?
C36 P3 C30 C35 71.9(4) . . . . ?
Fe1 P3 C30 C35 -153.7(4) . . . . ?
C015 P3 C30 C31 146.0(4) . . . . ?
C36 P3 C30 C31 -108.6(4) . . . . ?
Fe1 P3 C30 C31 25.7(4) . . . . ?
C35 C30 C31 C32 0.6(7) . . . . ?
P3 C30 C31 C32 -178.9(4) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 -1.3(9) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C31 C30 C35 C34 -1.1(8) . . . . ?
P3 C30 C35 C34 178.3(4) . . . . ?
C33 C34 C35 C30 0.5(9) . . . . ?
C015 P3 C36 C41 158.7(4) . . . . ?
C30 P3 C36 C41 52.8(4) . . . . ?
Fe1 P3 C36 C41 -82.3(4) . . . . ?
C015 P3 C36 C37 -28.0(4) . . . . ?
C30 P3 C36 C37 -133.8(4) . . . . ?
Fe1 P3 C36 C37 91.0(4) . . . . ?
C41 C36 C37 C38 0.1(7) . . . . ?
P3 C36 C37 C38 -173.2(4) . . . . ?
C36 C37 C38 C39 1.3(9) . . . . ?
C37 C38 C39 C40 -1.7(10) . . . . ?
C38 C39 C40 C41 0.6(10) . . . . ?
C37 C36 C41 C40 -1.2(7) . . . . ?
P3 C36 C41 C40 172.3(4) . . . . ?
C39 C40 C41 C36 0.9(9) . . . . ?
C018 P4 C42 C47 -152.1(4) . . . . ?
C48 P4 C42 C47 -45.0(5) . . . . ?
Fe1 P4 C42 C47 88.5(4) . . . . ?
C018 P4 C42 C43 31.1(5) . . . . ?
C48 P4 C42 C43 138.2(4) . . . . ?
Fe1 P4 C42 C43 -88.2(4) . . . . ?
C47 C42 C43 C44 0.4(9) . . . . ?
P4 C42 C43 C44 177.2(5) . . . . ?
C42 C43 C44 C45 -0.2(11) . . . . ?
C43 C44 C45 C46 -0.9(13) . . . . ?
C44 C45 C46 C47 1.7(13) . . . . ?
C45 C46 C47 C42 -1.4(12) . . . . ?
C43 C42 C47 C46 0.3(9) . . . . ?
P4 C42 C47 C46 -176.5(6) . . . . ?
C018 P4 C48 C53 -155.7(4) . . . . ?
C42 P4 C48 C53 98.3(4) . . . . ?
Fe1 P4 C48 C53 -36.1(4) . . . . ?
C018 P4 C48 C49 23.5(4) . . . . ?
C42 P4 C48 C49 -82.6(4) . . . . ?
Fe1 P4 C48 C49 143.0(3) . . . . ?
C53 C48 C49 C50 1.9(7) . . . . ?
P4 C48 C49 C50 -177.3(4) . . . . ?
C48 C49 C50 C51 -0.9(8) . . . . ?
C49 C50 C51 C52 -0.7(9) . . . . ?
C50 C51 C52 C53 1.2(8) . . . . ?
C49 C48 C53 C52 -1.4(7) . . . . ?
P4 C48 C53 C52 177.7(4) . . . . ?
C51 C52 C53 C48 -0.1(8) . . . . ?
