#------------------------------------------------------------------------------
#$Date: 2016-05-04 19:15:38 +0300 (Wed, 04 May 2016) $
#$Revision: 182517 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086414.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_4086414
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 O P3 S2'
_chemical_formula_weight         929.37
_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                 102.823(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.427(4)
_cell_length_b                   13.236(3)
_cell_length_c                   35.630(8)
_cell_measurement_temperature    296(2)
_cell_volume                     8933(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1224P)²+6.5239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                5894
_reflns_number_total             7838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01035_si_003.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        8934(3)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4086414
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35132(3) 1.26262(5) 0.382706(19) 0.0492(2) Uani 1 1 d . A .
Ni1 Ni 0.22722(3) 1.18982(4) 0.356520(14) 0.04242(19) Uani 1 1 d . A .
P1 P 0.15478(7) 1.11292(11) 0.30994(4) 0.0685(4) Uani 1 1 d . . .
P2 P 0.13503(7) 1.22744(12) 0.38316(3) 0.0612(4) Uani 1 1 d . . .
P3 P 0.5000 1.00395(15) 0.2500 0.0770(6) Uani 1 2 d S . .
P4 P 0.3347(3) 0.7868(3) 0.45145(13) 0.1021(13) Uani 0.50 1 d P . .
S1 S 0.31482(6) 1.10709(8) 0.39274(3) 0.0533(3) Uani 1 1 d . . .
S2 S 0.27017(7) 1.32322(9) 0.33402(3) 0.0573(3) Uani 1 1 d . . .
O1 O 0.3946(2) 1.1947(3) 0.34169(11) 0.0773(11) Uani 1 1 d U . .
C1 C 0.4073(3) 1.3992(4) 0.3964(2) 0.0894(19) Uani 1 1 d . . .
C2 C 0.4543(3) 1.3203(4) 0.4117(2) 0.088(2) Uani 1 1 d . A .
C3 C 0.4251(3) 1.2629(4) 0.43775(18) 0.0750(16) Uani 1 1 d . . .
C4 C 0.3583(3) 1.3098(4) 0.43967(16) 0.0701(15) Uani 1 1 d . A .
C5 C 0.3491(3) 1.3940(4) 0.41472(18) 0.0760(16) Uani 1 1 d . A .
C6 C 0.4189(4) 1.4785(6) 0.3686(3) 0.143(4) Uani 1 1 d . A .
H6A H 0.4459 1.5329 0.3824 0.214 Uiso 1 1 calc R . .
H6B H 0.3742 1.5036 0.3547 0.214 Uiso 1 1 calc R . .
H6C H 0.4442 1.4499 0.3509 0.214 Uiso 1 1 calc R . .
C7 C 0.5232(3) 1.2989(6) 0.4002(3) 0.137(4) Uani 1 1 d . . .
H7A H 0.5610 1.3328 0.4176 0.206 Uiso 1 1 calc R A .
H7B H 0.5205 1.3230 0.3745 0.206 Uiso 1 1 calc R . .
H7C H 0.5319 1.2275 0.4011 0.206 Uiso 1 1 calc R . .
C8 C 0.4576(3) 1.1739(5) 0.46170(19) 0.099(2) Uani 1 1 d . A .
H8A H 0.4885 1.1977 0.4849 0.148 Uiso 1 1 calc R . .
H8B H 0.4840 1.1340 0.4473 0.148 Uiso 1 1 calc R . .
H8C H 0.4210 1.1333 0.4682 0.148 Uiso 1 1 calc R . .
C9 C 0.3133(4) 1.2795(6) 0.46548(16) 0.093(2) Uani 1 1 d . . .
H9A H 0.3285 1.3131 0.4898 0.139 Uiso 1 1 calc R A .
H9B H 0.3164 1.2077 0.4693 0.139 Uiso 1 1 calc R . .
H9C H 0.2653 1.2979 0.4543 0.139 Uiso 1 1 calc R . .
C10 C 0.2912(4) 1.4706(4) 0.4112(2) 0.097(2) Uani 1 1 d . . .
H10A H 0.3057 1.5231 0.4298 0.146 Uiso 1 1 calc R A .
H10B H 0.2494 1.4386 0.4156 0.146 Uiso 1 1 calc R . .
H10C H 0.2816 1.4993 0.3858 0.146 Uiso 1 1 calc R . .
C11 C 0.3649(4) 1.0331(4) 0.3644(2) 0.0870(18) Uani 1 1 d U A .
H11A H 0.3866 0.9758 0.3795 0.104 Uiso 1 1 d R . .
H11B H 0.3330 1.0072 0.3415 0.104 Uiso 1 1 d R . .
C12 C 0.4176(6) 1.0934(7) 0.3524(3) 0.091(3) Uani 0.754(10) 1 d PU A 1
H12A H 0.4313 1.0603 0.3309 0.110 Uiso 0.754(10) 1 d PR A 1
H12B H 0.4588 1.0966 0.3734 0.110 Uiso 0.754(10) 1 d PR A 1
C13 C 0.3482(5) 1.1933(8) 0.3017(2) 0.094(3) Uani 0.754(10) 1 d PU A 1
H13A H 0.3756 1.1794 0.2826 0.112 Uiso 0.754(10) 1 d PR A 1
H13B H 0.3131 1.1404 0.3004 0.112 Uiso 0.754(10) 1 d PR A 1
C12' C 0.3735(18) 1.087(2) 0.3342(9) 0.081(5) Uani 0.246(10) 1 d PU A 2
H12C H 0.3323 1.0807 0.3132 0.097 Uiso 0.246(10) 1 d PR A 2
H12D H 0.4123 1.0543 0.3259 0.097 Uiso 0.246(10) 1 d PR A 2
C13' C 0.4052(10) 1.254(2) 0.3151(7) 0.092(6) Uani 0.246(10) 1 d PU A 2
H13C H 0.4197 1.2143 0.2954 0.110 Uiso 0.246(10) 1 d PR A 2
H13D H 0.4371 1.3114 0.3212 0.110 Uiso 0.246(10) 1 d PRD A 2
C14 C 0.3119(4) 1.2904(5) 0.29464(17) 0.0894(19) Uani 1 1 d U A .
H14A H 0.2763 1.2869 0.2708 0.107 Uiso 1 1 calc R B 1
H14B H 0.3455 1.3425 0.2919 0.107 Uiso 1 1 calc RD B 1
C15 C 0.0629(6) 1.1352(12) 0.3187(4) 0.067(3) Uani 0.574(19) 1 d PU C 1
H15A H 0.0312 1.1446 0.2937 0.081 Uiso 0.574(19) 1 d PR C 1
H15B H 0.0467 1.0766 0.3306 0.081 Uiso 0.574(19) 1 d PR C 1
C16 C 0.0596(6) 1.2319(12) 0.3405(3) 0.059(3) Uani 0.574(19) 1 d PU C 1
H16A H 0.0153 1.2361 0.3486 0.070 Uiso 0.574(19) 1 d PR C 1
H16B H 0.0636 1.2902 0.3246 0.070 Uiso 0.574(19) 1 d PR C 1
C15' C 0.0708(8) 1.1813(16) 0.3053(5) 0.071(4) Uani 0.426(19) 1 d PU C 2
H15C H 0.0778 1.2522 0.3004 0.085 Uiso 0.426(19) 1 d PR C 2
H15D H 0.0339 1.1539 0.2849 0.085 Uiso 0.426(19) 1 d PR C 2
C16' C 0.0569(7) 1.1721(17) 0.3453(4) 0.061(4) Uani 0.426(19) 1 d PU C 2
H16C H 0.0494 1.1022 0.3514 0.073 Uiso 0.426(19) 1 d PR C 2
H16D H 0.0143 1.2096 0.3460 0.073 Uiso 0.426(19) 1 d PR C 2
C21 C 0.1614(4) 1.1404(5) 0.26120(16) 0.0825(17) Uani 1 1 d . C .
C22 C 0.2042(4) 1.0818(5) 0.24346(17) 0.099(2) Uani 1 1 d . . .
H22A H 0.2247 1.0234 0.2555 0.118 Uiso 1 1 calc R C .
C23 C 0.2170(6) 1.1093(8) 0.2077(2) 0.143(4) Uani 1 1 d . C .
H23A H 0.2474 1.0721 0.1963 0.171 Uiso 1 1 calc R . .
C24 C 0.1817(9) 1.1960(11) 0.1897(3) 0.173(7) Uani 1 1 d . . .
H24A H 0.1866 1.2127 0.1651 0.208 Uiso 1 1 calc R C .
C25 C 0.1423(8) 1.2540(10) 0.2064(4) 0.185(7) Uani 1 1 d . C .
H25A H 0.1234 1.3136 0.1946 0.222 Uiso 1 1 calc R . .
C26 C 0.1287(5) 1.2252(6) 0.2424(3) 0.129(3) Uani 1 1 d . . .
H26A H 0.0980 1.2632 0.2534 0.155 Uiso 1 1 calc R C .
C27 C 0.1133(3) 1.1455(5) 0.41998(16) 0.0736(15) Uani 1 1 d . C .
C28 C 0.0492(4) 1.1549(7) 0.4314(2) 0.111(3) Uani 1 1 d . . .
H28A H 0.0166 1.2044 0.4208 0.134 Uiso 1 1 calc R C .
C29 C 0.0353(6) 1.0883(9) 0.4591(3) 0.157(4) Uani 1 1 d . C .
H29A H -0.0067 1.0943 0.4674 0.189 Uiso 1 1 calc R . .
C30 C 0.0810(7) 1.0159(8) 0.4739(3) 0.163(5) Uani 1 1 d . . .
H30A H 0.0700 0.9718 0.4920 0.195 Uiso 1 1 calc R C .
C31 C 0.1436(5) 1.0051(6) 0.4631(2) 0.122(3) Uani 1 1 d . C .
H31A H 0.1753 0.9547 0.4738 0.146 Uiso 1 1 calc R . .
C32 C 0.1592(4) 1.0703(5) 0.43574(17) 0.0838(18) Uani 1 1 d . . .
H32A H 0.2016 1.0630 0.4279 0.101 Uiso 1 1 calc R C .
C33 C 0.1441(3) 0.9776(5) 0.30997(17) 0.0731(15) Uani 1 1 d . C .
C34 C 0.1761(4) 0.9220(5) 0.3415(2) 0.091(2) Uani 1 1 d . . .
H34A H 0.2057 0.9543 0.3621 0.110 Uiso 1 1 calc R C .
C35 C 0.1654(5) 0.8184(5) 0.3433(3) 0.115(3) Uani 1 1 d . C .
H35A H 0.1873 0.7826 0.3651 0.138 Uiso 1 1 calc R . .
C36 C 0.1235(6) 0.7696(7) 0.3137(3) 0.131(3) Uani 1 1 d . . .
H36A H 0.1172 0.7002 0.3150 0.157 Uiso 1 1 calc R C .
C37 C 0.0905(5) 0.8214(7) 0.2820(3) 0.123(3) Uani 1 1 d . C .
H37A H 0.0606 0.7877 0.2619 0.148 Uiso 1 1 calc R . .
C38 C 0.1013(4) 0.9248(5) 0.2795(2) 0.097(2) Uani 1 1 d . . .
H38A H 0.0798 0.9593 0.2572 0.117 Uiso 1 1 calc R C .
C40 C 0.1206(3) 1.3545(5) 0.40055(15) 0.0733(15) Uani 1 1 d . C .
C41 C 0.1105(4) 1.4363(7) 0.3750(2) 0.104(2) Uani 1 1 d . . .
H41A H 0.1051 1.4245 0.3488 0.125 Uiso 1 1 calc R C .
C42 C 0.1083(5) 1.5328(8) 0.3879(3) 0.145(4) Uani 1 1 d . C .
H42A H 0.1009 1.5864 0.3706 0.174 Uiso 1 1 calc R . .
C43 C 0.1172(5) 1.5506(7) 0.4267(4) 0.146(4) Uani 1 1 d . . .
H43A H 0.1162 1.6166 0.4355 0.175 Uiso 1 1 calc R C .
C44 C 0.1275(5) 1.4729(7) 0.4526(3) 0.127(3) Uani 1 1 d . C .
H44A H 0.1342 1.4857 0.4788 0.153 Uiso 1 1 calc R . .
C45 C 0.1277(4) 1.3753(5) 0.43915(17) 0.0882(19) Uani 1 1 d . . .
H45A H 0.1327 1.3220 0.4566 0.106 Uiso 1 1 calc R C .
F1 F 0.4987(5) 0.9242(6) 0.2208(2) 0.269(5) Uani 1 1 d . . .
F2 F 0.4189(3) 1.0055(5) 0.2408(3) 0.211(3) Uani 1 1 d . . .
F3 F 0.4988(4) 1.0892(6) 0.2209(2) 0.225(4) Uani 1 1 d . . .
F11 F 0.2961(10) 0.8673(12) 0.4432(9) 0.282(11) Uani 0.50 1 d P . .
F12 F 0.3773(9) 0.7094(10) 0.4590(8) 0.285(12) Uani 0.50 1 d P . .
F13 F 0.2753(8) 0.7245(10) 0.4453(5) 0.197(6) Uani 0.50 1 d P . .
F14 F 0.3948(7) 0.8559(10) 0.4578(4) 0.185(5) Uani 0.50 1 d P . .
F15 F 0.3404(12) 0.7980(15) 0.4879(5) 0.247(9) Uani 0.50 1 d P . .
F16 F 0.3313(10) 0.7859(17) 0.4128(3) 0.228(8) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 C5 144.9(2) . .
O1 Fe1 C4 150.64(19) . .
C5 Fe1 C4 39.4(2) . .
O1 Fe1 C1 105.6(2) . .
C5 Fe1 C1 39.8(3) . .
C4 Fe1 C1 66.6(3) . .
O1 Fe1 C3 110.7(2) . .
C5 Fe1 C3 65.9(2) . .
C4 Fe1 C3 39.9(2) . .
C1 Fe1 C3 65.4(2) . .
O1 Fe1 C2 90.8(2) . .
C5 Fe1 C2 64.9(2) . .
C4 Fe1 C2 65.2(3) . .
C1 Fe1 C2 38.5(2) . .
C3 Fe1 C2 38.0(3) . .
O1 Fe1 S2 86.22(12) . .
C5 Fe1 S2 91.65(16) . .
C4 Fe1 S2 122.05(15) . .
C1 Fe1 S2 96.39(19) . .
C3 Fe1 S2 157.45(16) . .
C2 Fe1 S2 131.56(19) . .
O1 Fe1 S1 84.53(12) . .
C5 Fe1 S1 129.5(2) . .
C4 Fe1 S1 94.25(17) . .
C1 Fe1 S1 156.8(2) . .
C3 Fe1 S1 91.51(17) . .
C2 Fe1 S1 122.59(18) . .
S2 Fe1 S1 105.24(5) . .
O1 Fe1 Ni1 94.42(12) . .
C5 Fe1 Ni1 112.31(17) . .
C4 Fe1 Ni1 108.46(16) . .
C1 Fe1 Ni1 142.99(18) . .
C3 Fe1 Ni1 135.29(18) . .
C2 Fe1 Ni1 173.1(2) . .
S2 Fe1 Ni1 53.53(4) . .
S1 Fe1 Ni1 53.62(3) . .
P1 Ni1 S2 109.50(6) . .
P1 Ni1 S1 120.17(6) . .
S2 Ni1 S1 108.13(5) . .
P1 Ni1 P2 89.13(6) . .
S2 Ni1 P2 112.30(6) . .
S1 Ni1 P2 116.59(5) . .
P1 Ni1 Fe1 147.95(5) . .
S2 Ni1 Fe1 54.93(4) . .
S1 Ni1 Fe1 55.22(4) . .
P2 Ni1 Fe1 122.10(4) . .
C33 P1 C21 103.5(3) . .
C33 P1 C15' 112.8(7) . .
C21 P1 C15' 93.7(6) . .
C33 P1 C15 92.4(5) . .
C21 P1 C15 113.3(5) . .
C15' P1 C15 24.9(5) . .
C33 P1 Ni1 121.3(2) . .
C21 P1 Ni1 117.8(2) . .
C15' P1 Ni1 104.4(5) . .
C15 P1 Ni1 105.9(3) . .
C27 P2 C40 103.0(3) . .
C27 P2 C16 109.9(5) . .
C40 P2 C16 95.4(5) . .
C27 P2 C16' 90.3(6) . .
C40 P2 C16' 115.3(7) . .
C16 P2 C16' 24.6(4) . .
C27 P2 Ni1 120.2(2) . .
C40 P2 Ni1 122.56(19) . .
C16 P2 Ni1 102.5(3) . .
C16' P2 Ni1 101.3(5) . .
F1 P3 F1 88.9(8) 2_655 .
F1 P3 F3 93.2(5) 2_655 2_655
F1 P3 F3 178.0(6) . 2_655
F1 P3 F3 178.0(6) 2_655 .
F1 P3 F3 93.2(5) . .
F3 P3 F3 84.8(7) 2_655 .
F1 P3 F2 90.9(5) 2_655 .
F1 P3 F2 90.2(5) . .
F3 P3 F2 89.7(4) 2_655 .
F3 P3 F2 89.1(4) . .
F1 P3 F2 90.2(5) 2_655 2_655
F1 P3 F2 90.9(5) . 2_655
F3 P3 F2 89.2(4) 2_655 2_655
F3 P3 F2 89.7(4) . 2_655
F2 P3 F2 178.5(6) . 2_655
F15 P4 F11 92.8(15) . .
F15 P4 F12 88.4(15) . .
F11 P4 F12 175.7(14) . .
F15 P4 F16 173.5(12) . .
F11 P4 F16 83.3(14) . .
F12 P4 F16 95.1(15) . .
F15 P4 F13 96.3(11) . .
F11 P4 F13 91.9(12) . .
F12 P4 F13 92.0(10) . .
F16 P4 F13 89.1(10) . .
F15 P4 F14 83.4(10) . .
F11 P4 F14 85.5(10) . .
F12 P4 F14 90.6(10) . .
F16 P4 F14 91.1(10) . .
F13 P4 F14 177.4(10) . .
C11 S1 Ni1 112.4(2) . .
C11 S1 Fe1 100.3(2) . .
Ni1 S1 Fe1 71.16(4) . .
C14 S2 Ni1 111.2(2) . .
C14 S2 Fe1 98.9(2) . .
Ni1 S2 Fe1 71.53(4) . .
C13' O1 C12 132.7(12) . .
C13' O1 C12' 122.7(17) . .
C12 O1 C12' 38.0(12) . .
C13' O1 C13 58.1(11) . .
C12 O1 C13 108.9(6) . .
C12' O1 C13 74.7(13) . .
C13' O1 Fe1 114.4(13) . .
C12 O1 Fe1 111.9(4) . .
C12' O1 Fe1 114.0(10) . .
C13 O1 Fe1 115.1(4) . .
C2 C1 C5 107.2(6) . .
C2 C1 C6 126.6(7) . .
C5 C1 C6 126.0(6) . .
C2 C1 Fe1 73.3(3) . .
C5 C1 Fe1 69.2(3) . .
C6 C1 Fe1 126.5(5) . .
C3 C2 C1 109.4(6) . .
C3 C2 C7 126.0(6) . .
C1 C2 C7 124.5(7) . .
C3 C2 Fe1 70.2(3) . .
C1 C2 Fe1 68.2(3) . .
C7 C2 Fe1 125.5(6) . .
C2 C3 C4 107.1(5) . .
C2 C3 C8 127.8(6) . .
C4 C3 C8 125.0(6) . .
C2 C3 Fe1 71.7(3) . .
C4 C3 Fe1 67.9(3) . .
C8 C3 Fe1 128.6(4) . .
C5 C4 C3 107.3(6) . .
C5 C4 C9 127.1(5) . .
C3 C4 C9 125.4(6) . .
C5 C4 Fe1 69.8(3) . .
C3 C4 Fe1 72.2(3) . .
C9 C4 Fe1 127.5(4) . .
C4 C5 C1 108.9(5) . .
C4 C5 C10 125.1(6) . .
C1 C5 C10 125.8(6) . .
C4 C5 Fe1 70.8(3) . .
C1 C5 Fe1 71.1(3) . .
C10 C5 Fe1 128.6(4) . .
C12' C11 C12 40.1(13) . .
C12' C11 S1 109.8(11) . .
C12 C11 S1 111.6(5) . .
C11 C12 O1 113.4(6) . .
C14 C13 O1 108.5(7) . .
C11 C12' O1 116.5(19) . .
O1 C13' C14 98.4(13) . .
C13 C14 S2 110.9(4) . .
C13 C14 C13' 46.9(10) . .
S2 C14 C13' 108.7(8) . .
C16 C15 P1 111.4(9) . .
C15 C16 P2 106.2(10) . .
C16' C15' P1 102.5(13) . .
C15' C16' P2 110.5(12) . .
C26 C21 C22 119.3(8) . .
C26 C21 P1 120.3(7) . .
C22 C21 P1 120.2(5) . .
C21 C22 C23 121.0(8) . .
C22 C23 C24 117.2(11) . .
C25 C24 C23 122.7(12) . .
C24 C25 C26 119.7(13) . .
C21 C26 C25 119.8(11) . .
C32 C27 C28 119.1(6) . .
C32 C27 P2 119.5(4) . .
C28 C27 P2 121.4(6) . .
C29 C28 C27 118.3(9) . .
C30 C29 C28 121.1(8) . .
C29 C30 C31 121.6(8) . .
C30 C31 C32 118.8(9) . .
C27 C32 C31 121.1(6) . .
C34 C33 C38 116.8(6) . .
C34 C33 P1 120.1(4) . .
C38 C33 P1 123.0(6) . .
C33 C34 C35 121.4(7) . .
C36 C35 C34 120.6(9) . .
C35 C36 C37 120.1(8) . .
C36 C37 C38 120.1(7) . .
C37 C38 C33 120.9(8) . .
C45 C40 C41 117.5(6) . .
C45 C40 P2 122.0(5) . .
C41 C40 P2 120.0(5) . .
C42 C41 C40 121.1(7) . .
C41 C42 C43 119.6(8) . .
C44 C43 C42 121.1(9) . .
C43 C44 C45 118.9(8) . .
C40 C45 C44 121.7(7) . .
P4 F11 F16 50.0(9) . .
P4 F16 F11 46.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.049(4) .
Fe1 C5 2.085(5) .
Fe1 C4 2.099(5) .
Fe1 C1 2.111(5) .
Fe1 C3 2.157(5) .
Fe1 C2 2.177(5) .
Fe1 S2 2.2191(14) .
Fe1 S1 2.2319(13) .
Fe1 Ni1 2.5717(9) .
Ni1 P1 2.1759(14) .
Ni1 S2 2.1804(13) .
Ni1 S1 2.1878(13) .
Ni1 P2 2.2607(14) .
P1 C33 1.804(6) .
P1 C21 1.807(6) .
P1 C15' 1.840(16) .
P1 C15 1.901(11) .
P2 C27 1.823(6) .
P2 C40 1.835(6) .
P2 C16 1.863(10) .
P2 C16' 1.936(14) .
P3 F1 1.478(5) 2_655
P3 F1 1.478(5) .
P3 F3 1.529(5) 2_655
P3 F3 1.529(5) .
P3 F2 1.537(6) .
P3 F2 1.537(6) 2_655
P4 F15 1.286(15) .
P4 F11 1.298(15) .
P4 F12 1.307(13) .
P4 F16 1.364(12) .
P4 F13 1.395(13) .
P4 F14 1.462(11) .
S1 C11 1.834(6) .
S2 C14 1.822(6) .
O1 C13' 1.29(3) .
O1 C12 1.436(10) .
O1 C12' 1.49(3) .
O1 C13 1.508(9) .
C1 C2 1.415(8) .
C1 C5 1.428(9) .
C1 C6 1.493(10) .
C2 C3 1.411(9) .
C2 C7 1.512(10) .
C3 C4 1.453(8) .
C3 C8 1.509(8) .
C4 C5 1.412(8) .
C4 C9 1.459(9) .
C5 C10 1.499(8) .
C11 C12' 1.33(3) .
C11 C12 1.437(12) .
C13 C14 1.461(11) .
C13' C14 1.859(17) .
C15 C16 1.51(2) .
C15' C16' 1.52(3) .
C21 C26 1.386(10) .
C21 C22 1.388(9) .
C22 C23 1.398(10) .
C23 C24 1.416(16) .
C24 C25 1.32(2) .
C25 C26 1.420(17) .
C27 C32 1.371(9) .
C27 C28 1.400(8) .
C28 C29 1.394(12) .
C29 C30 1.333(14) .
C30 C31 1.362(12) .
C31 C32 1.384(8) .
C33 C34 1.370(9) .
C33 C38 1.398(7) .
C34 C35 1.391(9) .
C35 C36 1.344(12) .
C36 C37 1.354(13) .
C37 C38 1.391(11) .
C40 C45 1.379(8) .
C40 C41 1.399(9) .
C41 C42 1.362(13) .
C42 C43 1.374(13) .
C43 C44 1.365(12) .
C44 C45 1.378(10) .
F11 F16 1.77(2) .
