#------------------------------------------------------------------------------
#$Date: 2016-05-04 19:15:38 +0300 (Wed, 04 May 2016) $
#$Revision: 182517 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086413.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_4086413
loop_
_publ_author_name
'Sun, Puhua'
'Yang, Dawei'
'Li, Ying'
'Zhang, Yahui'
'Su, Linan'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Thiolate-Bridged Nickel--Iron and Nickel--Ruthenium Complexes Relevant to
 the CO-Inhibited State of [NiFe]-Hydrogenase
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              751
_journal_paper_doi               10.1021/acs.organomet.5b01035
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C40 H47 F6 Fe Ni P3 S3'
_chemical_formula_weight         945.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4970(15)
_cell_length_b                   13.3056(11)
_cell_length_c                   35.574(3)
_cell_measurement_temperature    296(2)
_cell_volume                     8996.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7812
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1145P)²+15.4691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                5963
_reflns_number_total             7873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01035_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086412--4086417.cif.
;
_cod_original_cell_volume        8996.7(13)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4086413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.26995(3) 0.68780(4) 0.143638(15) 0.04339(19) Uani 1 1 d .
Fe1 Fe 0.14358(3) 0.75523(5) 0.117123(19) 0.0501(2) Uani 1 1 d .
S1 S 0.22433(7) 0.81883(9) 0.16554(4) 0.0575(3) Uani 1 1 d .
P2 P 0.36114(7) 0.72756(12) 0.11616(3) 0.0591(4) Uani 1 1 d .
P3 P 0.5000 1.00050(15) 0.2500 0.0687(6) Uani 1 2 d S
P1 P 0.34465(8) 0.61264(12) 0.19022(4) 0.0670(4) Uani 1 1 d .
S2 S 0.18282(6) 0.60056(8) 0.10947(3) 0.0501(3) Uani 1 1 d .
S3 S 0.08763(8) 0.69250(12) 0.15977(5) 0.0744(4) Uani 1 1 d .
C3 C 0.0769(3) 0.7520(4) 0.05954(16) 0.0681(14) Uani 1 1 d .
C4 C 0.1426(3) 0.8009(4) 0.05943(15) 0.0637(13) Uani 1 1 d .
C21 C 0.3564(3) 0.4777(5) 0.18954(17) 0.0740(16) Uani 1 1 d .
C26 C 0.3245(4) 0.4218(5) 0.1582(2) 0.089(2) Uani 1 1 d .
H26A H 0.2943 0.4536 0.1377 0.107 Uiso 1 1 calc R
C2 C 0.0429(3) 0.8087(5) 0.0841(2) 0.0797(17) Uani 1 1 d .
C11 C 0.1918(3) 0.7877(5) 0.20867(17) 0.0769(16) Uani 1 1 d .
H11A H 0.2310 0.7865 0.2309 0.092 Uiso 1 1 calc R
H11B H 0.1592 0.8392 0.2129 0.092 Uiso 1 1 calc R
C33 C 0.3820(3) 0.6480(5) 0.07816(16) 0.0669(14) Uani 1 1 d .
F2 F 0.4193(3) 1.0017(5) 0.2437(2) 0.177(2) Uani 1 1 d .
C12 C 0.1562(4) 0.6893(6) 0.20481(18) 0.093(2) Uani 1 1 d .
H12A H 0.1351 0.6773 0.2267 0.111 Uiso 1 1 calc R
H12B H 0.1896 0.6359 0.2038 0.111 Uiso 1 1 calc R
C9 C 0.1924(3) 0.7714(5) 0.03549(15) 0.0810(17) Uani 1 1 d .
H9A H 0.1791 0.8034 0.0107 0.122 Uiso 1 1 calc R
H9B H 0.1912 0.6998 0.0322 0.122 Uiso 1 1 calc R
H9C H 0.2391 0.7919 0.0480 0.122 Uiso 1 1 calc R
F1 F 0.4960(4) 0.9176(4) 0.21946(17) 0.185(3) Uani 1 1 d .
C5 C 0.1474(3) 0.8867(4) 0.08427(17) 0.0681(14) Uani 1 1 d .
C38 C 0.4448(4) 0.6609(6) 0.0655(2) 0.095(2) Uani 1 1 d .
H38A H 0.4767 0.7110 0.0759 0.114 Uiso 1 1 calc R
C23 C 0.4112(5) 0.3232(7) 0.2176(3) 0.128(3) Uani 1 1 d .
H23A H 0.4413 0.2904 0.2378 0.154 Uiso 1 1 calc R
C7 C -0.0296(3) 0.7882(6) 0.0901(3) 0.119(3) Uani 1 1 d .
H7A H -0.0636 0.8230 0.0709 0.179 Uiso 1 1 calc R
H7B H -0.0327 0.8112 0.1153 0.179 Uiso 1 1 calc R
H7C H -0.0388 0.7173 0.0881 0.179 Uiso 1 1 calc R
C34 C 0.3375(3) 0.5725(4) 0.06273(17) 0.0740(16) Uani 1 1 d .
H34A H 0.2963 0.5628 0.0712 0.089 Uiso 1 1 calc R
C36 C 0.4132(6) 0.5240(7) 0.0222(3) 0.124(3) Uani 1 1 d .
H36A H 0.4235 0.4824 0.0032 0.149 Uiso 1 1 calc R
C10 C 0.2030(3) 0.9657(4) 0.0888(2) 0.091(2) Uani 1 1 d .
H10A H 0.1891 1.0160 0.0692 0.136 Uiso 1 1 calc R
H10B H 0.2465 0.9357 0.0862 0.136 Uiso 1 1 calc R
H10C H 0.2090 0.9961 0.1138 0.136 Uiso 1 1 calc R
C16 C 0.4392(3) 0.7057(8) 0.15579(19) 0.132(4) Uani 1 1 d .
H16A H 0.4742 0.6717 0.1448 0.158 Uiso 1 1 calc R
H16B H 0.4584 0.7710 0.1646 0.158 Uiso 1 1 calc R
C14 C 0.1426(3) 0.5157(4) 0.13996(18) 0.0733(15) Uani 1 1 d .
H14A H 0.1310 0.4521 0.1268 0.088 Uiso 1 1 calc R
H14B H 0.1763 0.5027 0.1640 0.088 Uiso 1 1 calc R
C8 C 0.0486(4) 0.6624(5) 0.03569(19) 0.093(2) Uani 1 1 d .
H8A H 0.0203 0.6843 0.0114 0.140 Uiso 1 1 calc R
H8B H 0.0203 0.6230 0.0491 0.140 Uiso 1 1 calc R
H8C H 0.0869 0.6223 0.0312 0.140 Uiso 1 1 calc R
C27 C 0.3404(3) 0.6381(4) 0.23999(16) 0.0779(17) Uani 1 1 d .
C28 C 0.3743(5) 0.7227(6) 0.2584(3) 0.121(3) Uani 1 1 d .
H28A H 0.4039 0.7623 0.2474 0.145 Uiso 1 1 calc R
C1 C 0.0866(3) 0.8892(4) 0.10023(19) 0.0778(16) Uani 1 1 d .
C29 C 0.3601(9) 0.7451(9) 0.2963(4) 0.187(8) Uani 1 1 d .
H29A H 0.3788 0.8033 0.3091 0.224 Uiso 1 1 calc R
C37 C 0.4582(5) 0.5976(8) 0.0372(3) 0.122(3) Uani 1 1 d .
H37A H 0.4993 0.6061 0.0283 0.146 Uiso 1 1 calc R
C25 C 0.3358(5) 0.3193(6) 0.1559(3) 0.120(3) Uani 1 1 d .
H25A H 0.3141 0.2831 0.1341 0.144 Uiso 1 1 calc R
C32 C 0.2993(4) 0.5782(5) 0.25770(18) 0.096(2) Uani 1 1 d .
H32A H 0.2787 0.5204 0.2454 0.115 Uiso 1 1 calc R
C31 C 0.2884(6) 0.6037(8) 0.2943(2) 0.136(4) Uani 1 1 d .
H31A H 0.2588 0.5649 0.3056 0.163 Uiso 1 1 calc R
C30 C 0.3212(10) 0.6846(12) 0.3129(3) 0.184(8) Uani 1 1 d .
H30A H 0.3166 0.6983 0.3379 0.221 Uiso 1 1 calc R
C6 C 0.0693(4) 0.9682(5) 0.1262(3) 0.120(3) Uani 1 1 d .
H6A H 0.0433 1.0211 0.1110 0.181 Uiso 1 1 calc R
H6B H 0.1121 0.9950 0.1418 0.181 Uiso 1 1 calc R
H6C H 0.0415 0.9396 0.1426 0.181 Uiso 1 1 calc R
C22 C 0.3995(4) 0.4254(6) 0.2203(2) 0.095(2) Uani 1 1 d .
H22A H 0.4203 0.4598 0.2427 0.114 Uiso 1 1 calc R
C13 C 0.0789(4) 0.5601(5) 0.1483(2) 0.097(2) Uani 1 1 d .
H13A H 0.0671 0.5246 0.1698 0.117 Uiso 1 1 calc R
H13B H 0.0403 0.5510 0.1260 0.117 Uiso 1 1 calc R
C15 C 0.4323(4) 0.6548(9) 0.1861(3) 0.164(5) Uani 1 1 d .
H15A H 0.4515 0.6956 0.2086 0.197 Uiso 1 1 calc R
H15B H 0.4619 0.5957 0.1877 0.197 Uiso 1 1 calc R
C24 C 0.3798(6) 0.2718(7) 0.1866(3) 0.139(4) Uani 1 1 d .
H24A H 0.3876 0.2030 0.1855 0.166 Uiso 1 1 calc R
C35 C 0.3526(4) 0.5098(5) 0.0346(2) 0.101(2) Uani 1 1 d .
H35A H 0.3217 0.4585 0.0242 0.121 Uiso 1 1 calc R
P4 P 0.1659(3) 0.2830(3) 0.04720(12) 0.0981(12) Uani 0.50 1 d P
C39 C 0.3749(3) 0.8546(5) 0.10026(17) 0.0732(15) Uani 1 1 d .
C40 C 0.3686(4) 0.8795(5) 0.06170(18) 0.0829(17) Uani 1 1 d .
H40A H 0.3651 0.8276 0.0439 0.100 Uiso 1 1 calc R
F3 F 0.4968(4) 1.0836(5) 0.21964(19) 0.195(3) Uani 1 1 d .
C44 C 0.3832(4) 0.9341(7) 0.1262(2) 0.105(2) Uani 1 1 d .
H44A H 0.3887 0.9212 0.1524 0.126 Uiso 1 1 calc R
C41 C 0.3674(5) 0.9760(7) 0.0486(3) 0.121(3) Uani 1 1 d .
H41A H 0.3620 0.9895 0.0224 0.145 Uiso 1 1 calc R
C43 C 0.3833(5) 1.0335(8) 0.1133(4) 0.140(4) Uani 1 1 d .
H43A H 0.3896 1.0864 0.1308 0.168 Uiso 1 1 calc R
C42 C 0.3742(6) 1.0518(8) 0.0748(4) 0.144(4) Uani 1 1 d .
H42A H 0.3725 1.1180 0.0662 0.173 Uiso 1 1 calc R
F10 F 0.1067(7) 0.3518(12) 0.0439(5) 0.205(7) Uani 0.50 1 d P
F9 F 0.2245(8) 0.2220(12) 0.0519(5) 0.199(6) Uani 0.50 1 d P
F8 F 0.1204(9) 0.2113(13) 0.0341(8) 0.273(11) Uani 0.50 1 d P
F7 F 0.2047(9) 0.3545(13) 0.0663(8) 0.269(11) Uani 0.50 1 d P
F12 F 0.1618(11) 0.2646(15) 0.0850(3) 0.215(7) Uani 0.50 1 d P
F11 F 0.1665(13) 0.3159(17) 0.0138(6) 0.280(11) Uani 0.50 1 d P
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S1 Ni1 S2 107.15(5) . .
S1 Ni1 P1 110.53(6) . .
S2 Ni1 P1 118.77(6) . .
S1 Ni1 P2 112.84(6) . .
S2 Ni1 P2 117.97(5) . .
P1 Ni1 P2 88.83(5) . .
S1 Ni1 Fe1 54.75(4) . .
S2 Ni1 Fe1 54.88(4) . .
P1 Ni1 Fe1 148.33(5) . .
P2 Ni1 Fe1 122.24(4) . .
C1 Fe1 C5 39.3(2) . .
C1 Fe1 C4 66.1(2) . .
C5 Fe1 C4 39.4(2) . .
C1 Fe1 C3 65.3(2) . .
C5 Fe1 C3 65.3(2) . .
C4 Fe1 C3 39.0(2) . .
C1 Fe1 C2 38.4(2) . .
C5 Fe1 C2 64.4(2) . .
C4 Fe1 C2 64.7(2) . .
C3 Fe1 C2 38.3(2) . .
C1 Fe1 S3 101.79(19) . .
C5 Fe1 S3 140.55(17) . .
C4 Fe1 S3 149.68(15) . .
C3 Fe1 S3 110.85(16) . .
C2 Fe1 S3 88.32(19) . .
C1 Fe1 S1 97.80(18) . .
C5 Fe1 S1 90.41(16) . .
C4 Fe1 S1 119.24(15) . .
C3 Fe1 S1 155.58(15) . .
C2 Fe1 S1 133.86(18) . .
S3 Fe1 S1 89.12(6) . .
C1 Fe1 S2 156.10(19) . .
C5 Fe1 S2 129.78(18) . .
C4 Fe1 S2 94.31(16) . .
C3 Fe1 S2 90.90(16) . .
C2 Fe1 S2 121.93(18) . .
S3 Fe1 S2 88.33(5) . .
S1 Fe1 S2 104.02(5) . .
C1 Fe1 Ni1 142.26(18) . .
C5 Fe1 Ni1 109.85(15) . .
C4 Fe1 Ni1 104.60(15) . .
C3 Fe1 Ni1 131.10(16) . .
C2 Fe1 Ni1 168.85(19) . .
S3 Fe1 Ni1 101.13(5) . .
S1 Fe1 Ni1 53.08(4) . .
S2 Fe1 Ni1 53.29(3) . .
C11 S1 Ni1 111.3(2) . .
C11 S1 Fe1 104.2(2) . .
Ni1 S1 Fe1 72.16(4) . .
C39 P2 C33 103.6(3) . .
C39 P2 C16 103.2(4) . .
C33 P2 C16 101.0(4) . .
C39 P2 Ni1 122.22(19) . .
C33 P2 Ni1 120.4(2) . .
C16 P2 Ni1 103.0(2) . .
F1 P3 F1 88.4(5) . 2_655
F1 P3 F3 91.8(4) . .
F1 P3 F3 179.4(5) 2_655 .
F1 P3 F3 179.4(5) . 2_655
F1 P3 F3 91.8(4) 2_655 2_655
F3 P3 F3 88.0(6) . 2_655
F1 P3 F2 89.9(4) . 2_655
F1 P3 F2 90.9(4) 2_655 2_655
F3 P3 F2 88.5(4) . 2_655
F3 P3 F2 90.6(4) 2_655 2_655
F1 P3 F2 90.9(4) . .
F1 P3 F2 89.9(4) 2_655 .
F3 P3 F2 90.6(4) . .
F3 P3 F2 88.5(4) 2_655 .
F2 P3 F2 178.8(5) 2_655 .
C21 P1 C27 103.3(3) . .
C21 P1 C15 100.3(4) . .
C27 P1 C15 105.4(4) . .
C21 P1 Ni1 120.5(2) . .
C27 P1 Ni1 118.9(2) . .
C15 P1 Ni1 105.9(2) . .
C14 S2 Ni1 112.0(2) . .
C14 S2 Fe1 106.76(19) . .
Ni1 S2 Fe1 71.83(4) . .
C13 S3 C12 100.8(4) . .
C13 S3 Fe1 104.3(2) . .
C12 S3 Fe1 103.4(2) . .
C2 C3 C4 107.3(5) . .
C2 C3 C8 127.3(6) . .
C4 C3 C8 125.2(6) . .
C2 C3 Fe1 70.9(3) . .
C4 C3 Fe1 69.3(3) . .
C8 C3 Fe1 128.3(4) . .
C5 C4 C3 107.1(5) . .
C5 C4 C9 127.3(5) . .
C3 C4 C9 125.4(5) . .
C5 C4 Fe1 69.5(3) . .
C3 C4 Fe1 71.7(3) . .
C9 C4 Fe1 127.6(4) . .
C26 C21 C22 116.7(6) . .
C26 C21 P1 120.9(4) . .
C22 C21 P1 122.4(6) . .
C21 C26 C25 122.2(7) . .
C1 C2 C3 109.3(5) . .
C1 C2 C7 125.7(7) . .
C3 C2 C7 125.0(6) . .
C1 C2 Fe1 68.7(3) . .
C3 C2 Fe1 70.7(3) . .
C7 C2 Fe1 129.0(5) . .
C12 C11 S1 111.5(4) . .
C34 C33 C38 118.8(6) . .
C34 C33 P2 119.9(4) . .
C38 C33 P2 121.2(5) . .
C11 C12 S3 107.2(5) . .
C1 C5 C4 108.6(5) . .
C1 C5 C10 126.2(6) . .
C4 C5 C10 124.9(6) . .
C1 C5 Fe1 70.3(3) . .
C4 C5 Fe1 71.1(3) . .
C10 C5 Fe1 129.6(4) . .
C37 C38 C33 118.6(8) . .
C24 C23 C22 120.7(8) . .
C33 C34 C35 121.3(6) . .
C37 C36 C35 120.7(7) . .
C15 C16 P2 119.5(5) . .
C13 C14 S2 111.1(4) . .
C32 C27 C28 121.1(7) . .
C32 C27 P1 119.6(5) . .
C28 C27 P1 119.1(6) . .
C27 C28 C29 115.4(10) . .
C2 C1 C5 107.6(6) . .
C2 C1 C6 126.2(6) . .
C5 C1 C6 126.0(6) . .
C2 C1 Fe1 73.0(3) . .
C5 C1 Fe1 70.3(3) . .
C6 C1 Fe1 126.6(5) . .
C30 C29 C28 121.9(11) . .
C36 C37 C38 121.4(7) . .
C24 C25 C26 118.8(9) . .
C27 C32 C31 120.4(8) . .
C30 C31 C32 119.7(11) . .
C29 C30 C31 121.2(12) . .
C23 C22 C21 120.8(8) . .
C14 C13 S3 113.4(4) . .
C16 C15 P1 119.5(5) . .
C23 C24 C25 120.8(8) . .
C36 C35 C34 119.2(8) . .
F11 P4 F7 96.3(17) . .
F11 P4 F8 93.7(17) . .
F7 P4 F8 168.1(18) . .
F11 P4 F9 97.8(12) . .
F7 P4 F9 89.9(11) . .
F8 P4 F9 95.3(11) . .
F11 P4 F12 169.6(13) . .
F7 P4 F12 77.1(14) . .
F8 P4 F12 92.1(15) . .
F9 P4 F12 90.2(10) . .
F11 P4 F10 83.1(11) . .
F7 P4 F10 86.6(9) . .
F8 P4 F10 88.1(11) . .
F9 P4 F10 176.5(11) . .
F12 P4 F10 88.5(11) . .
C44 C39 C40 116.4(7) . .
C44 C39 P2 120.3(5) . .
C40 C39 P2 122.8(5) . .
C41 C40 C39 123.6(7) . .
C39 C44 C43 120.7(8) . .
C42 C41 C40 118.2(9) . .
C42 C43 C44 119.2(8) . .
C41 C42 C43 121.8(10) . .
P4 F7 F12 53.6(9) . .
P4 F12 F7 49.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1787(13) .
Ni1 S2 2.1888(13) .
Ni1 P1 2.1890(14) .
Ni1 P2 2.2740(13) .
Ni1 Fe1 2.5941(8) .
Fe1 C1 2.115(5) .
Fe1 C5 2.114(5) .
Fe1 C4 2.137(5) .
Fe1 C3 2.168(5) .
Fe1 C2 2.171(5) .
Fe1 S3 2.2192(15) .
Fe1 S1 2.2256(14) .
Fe1 S2 2.2333(13) .
S1 C11 1.833(6) .
P2 C39 1.821(6) .
P2 C33 1.832(6) .
P2 C16 1.852(6) .
P3 F1 1.537(5) .
P3 F1 1.537(5) 2_655
P3 F3 1.537(5) .
P3 F3 1.537(5) 2_655
P3 F2 1.540(5) 2_655
P3 F2 1.540(5) .
P1 C21 1.811(6) .
P1 C27 1.823(6) .
P1 C15 1.836(7) .
S2 C14 1.856(5) .
S3 C13 1.808(7) .
S3 C12 1.844(7) .
C3 C2 1.425(9) .
C3 C4 1.438(8) .
C3 C8 1.496(8) .
C4 C5 1.434(8) .
C4 C9 1.479(8) .
C21 C26 1.370(9) .
C21 C22 1.406(8) .
C26 C25 1.386(9) .
C2 C1 1.409(8) .
C2 C7 1.502(9) .
C11 C12 1.474(9) .
C33 C34 1.360(8) .
C33 C38 1.408(8) .
C5 C1 1.424(8) .
C5 C10 1.492(8) .
C38 C37 1.380(11) .
C23 C24 1.325(14) .
C23 C22 1.385(11) .
C34 C35 1.384(8) .
C36 C37 1.343(13) .
C36 C35 1.363(11) .
C16 C15 1.306(9) .
C14 C13 1.464(9) .
C27 C32 1.377(9) .
C27 C28 1.393(10) .
C28 C29 1.466(17) .
C1 C6 1.488(9) .
C29 C30 1.33(2) .
C25 C24 1.383(12) .
C32 C31 1.406(10) .
C31 C30 1.349(17) .
P4 F11 1.268(15) .
P4 F7 1.307(14) .
P4 F8 1.316(14) .
P4 F9 1.381(13) .
P4 F12 1.386(11) .
P4 F10 1.458(12) .
C39 C44 1.390(9) .
C39 C40 1.390(8) .
C40 C41 1.364(10) .
C44 C43 1.399(13) .
C41 C42 1.359(13) .
C43 C42 1.365(14) .
F7 F12 1.68(3) .
