#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/17/4111777.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_4111777
loop_
_publ_author_name
'Zilong Li'
'Yasuhiro Ohki'
'Kazuyuki Tatsumi'
_publ_section_title
;
 Dithiolato-Bridged Dinuclear Iron-Nickel Complexes
 [Fe(CO)2(CN)2(μ-SCH2CH2CH2S)Ni(S2CNR2)]-Modeling the Active Site of
 [NiFe] Hydrogenase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8950
_journal_page_last               8951
_journal_paper_doi               10.1021/ja051590+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C36 H36 Fe N3 Ni O2 P S4'
_chemical_formula_weight         816.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.573(3)
_cell_angle_beta                 103.307(1)
_cell_angle_gamma                112.526(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4196(32)
_cell_length_b                   13.1815(40)
_cell_length_c                   15.9818(45)
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1930.8(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9589
_diffrn_measured_fraction_theta_max 0.9589
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15709
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       platelet
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.790
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8405
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                7016
_reflns_number_total             8480
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja0515902Bsi20050404_050907_1.cif
_cod_data_source_block           (PPh4)[(CO)2(CN)2Fe(pdt)Ni(S2CNEt2)]
_cod_original_cell_volume        1930.756(998)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H36 Fe N3 Ni O2 P S4 '
_cod_database_code               4111777
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_calc_flag
Ni Ni 0.62700(4) -0.05146(3) 0.34844(3) 0.0267(1) Uani 1.00 d
Fe Fe 0.44109(5) -0.29397(4) 0.24872(3) 0.0275(1) Uani 1.00 d
S(1) S 0.53053(8) -0.20706(7) 0.39698(5) 0.0312(2) Uani 1.00 d
S(2) S 0.42427(8) -0.12316(7) 0.23832(5) 0.0297(2) Uani 1.00 d
S(3) S 0.83702(8) 0.02281(7) 0.45102(5) 0.0284(2) Uani 1.00 d
S(4) S 0.72542(9) 0.11709(7) 0.31852(6) 0.0358(2) Uani 1.00 d
P P 0.29291(8) 0.20846(6) 0.10489(5) 0.0210(2) Uani 1.00 d
O(1) O 0.3459(3) -0.3671(3) 0.0566(2) 0.0524(8) Uani 1.00 d
O(2) O 0.4749(4) -0.4925(3) 0.2967(2) 0.063(1) Uani 1.00 d
N(1) N 0.1217(3) -0.4143(3) 0.2472(2) 0.0478(9) Uani 1.00 d
N(2) N 0.7483(3) -0.1972(2) 0.2272(2) 0.0371(8) Uani 1.00 d
N(3) N 0.9788(3) 0.2408(2) 0.4457(2) 0.0383(8) Uani 1.00 d
C(1) C 0.2427(4) -0.3662(3) 0.2504(2) 0.0340(9) Uani 1.00 d
C(2) C 0.3821(4) -0.3401(3) 0.1316(2) 0.0331(9) Uani 1.00 d
C(3) C 0.4642(4) -0.4149(3) 0.2766(2) 0.0385(10) Uani 1.00 d
C(4) C 0.6364(3) -0.2277(3) 0.2397(2) 0.0299(8) Uani 1.00 d
C(5) C 0.3785(4) -0.1903(3) 0.4272(2) 0.0427(10) Uani 1.00 d
C(6) C 0.3413(4) -0.1000(3) 0.3915(3) 0.042(1) Uani 1.00 d
C(7) C 0.2892(4) -0.1183(3) 0.2926(3) 0.0402(10) Uani 1.00 d
C(8) C 0.8674(3) 0.1436(3) 0.4107(2) 0.0291(8) Uani 1.00 d
C(9) C 0.9937(5) 0.3385(3) 0.4048(3) 0.050(1) Uani 1.00 d
C(10) C 1.0686(6) 0.3451(5) 0.3367(4) 0.075(2) Uani 1.00 d
C(11) C 1.0931(4) 0.2555(3) 0.5260(3) 0.0435(10) Uani 1.00 d
C(12) C 1.0767(6) 0.3121(5) 0.6058(3) 0.068(2) Uani 1.00 d
C(13) C 0.2372(3) 0.1661(2) 0.1990(2) 0.0242(7) Uani 1.00 d
C(14) C 0.3331(4) 0.2020(3) 0.2834(2) 0.0335(9) Uani 1.00 d
C(15) C 0.2837(4) 0.1625(4) 0.3516(2) 0.042(1) Uani 1.00 d
C(16) C 0.1402(4) 0.0873(3) 0.3373(2) 0.040(1) Uani 1.00 d
C(17) C 0.0443(4) 0.0526(3) 0.2542(3) 0.0375(10) Uani 1.00 d
C(18) C 0.0920(4) 0.0926(3) 0.1848(2) 0.0323(8) Uani 1.00 d
C(19) C 0.2938(3) 0.0918(2) 0.0381(2) 0.0229(7) Uani 1.00 d
C(20) C 0.2486(4) -0.0140(3) 0.0580(2) 0.0307(8) Uani 1.00 d
C(21) C 0.2516(4) -0.1019(3) 0.0041(3) 0.0399(10) Uani 1.00 d
C(22) C 0.2984(4) -0.0827(3) -0.0694(3) 0.0401(10) Uani 1.00 d
C(23) C 0.3469(4) 0.0220(3) -0.0881(2) 0.0390(10) Uani 1.00 d
C(24) C 0.3464(4) 0.1099(3) -0.0344(2) 0.0340(9) Uani 1.00 d
C(25) C 0.1688(3) 0.2592(2) 0.0464(2) 0.0243(7) Uani 1.00 d
C(26) C 0.1240(3) 0.2385(3) -0.0452(2) 0.0314(8) Uani 1.00 d
C(27) C 0.0388(4) 0.2892(3) -0.0872(3) 0.0404(9) Uani 1.00 d
C(28) C -0.0027(4) 0.3565(3) -0.0382(3) 0.046(1) Uani 1.00 d
C(29) C 0.0406(4) 0.3765(3) 0.0527(3) 0.041(1) Uani 1.00 d
C(30) C 0.1275(3) 0.3278(3) 0.0957(2) 0.0307(8) Uani 1.00 d
C(31) C 0.4732(3) 0.3181(2) 0.1342(2) 0.0244(7) Uani 1.00 d
C(32) C 0.4980(3) 0.4219(3) 0.1111(2) 0.0289(8) Uani 1.00 d
C(33) C 0.6392(4) 0.5038(3) 0.1323(3) 0.0381(9) Uani 1.00 d
C(34) C 0.7539(4) 0.4823(3) 0.1755(3) 0.0409(9) Uani 1.00 d
C(35) C 0.7283(4) 0.3784(3) 0.1971(3) 0.0418(10) Uani 1.00 d
C(36) C 0.5887(3) 0.2962(3) 0.1767(2) 0.0327(8) Uani 1.00 d
H(1) H 0.2934 -0.2609 0.4050 0.0516 Uiso 1.00 calc
H(2) H 0.4040 -0.1715 0.4906 0.0516 Uiso 1.00 calc
H(3) H 0.4272 -0.0299 0.4123 0.0503 Uiso 1.00 calc
H(4) H 0.2651 -0.0946 0.4143 0.0503 Uiso 1.00 calc
H(5) H 0.2634 -0.0578 0.2778 0.0485 Uiso 1.00 calc
H(6) H 0.2035 -0.1893 0.2712 0.0485 Uiso 1.00 calc
H(7) H 0.8975 0.3339 0.3783 0.0605 Uiso 1.00 calc
H(8) H 1.0486 0.4060 0.4501 0.0605 Uiso 1.00 calc
H(9) H 1.0594 0.4000 0.3040 0.0892 Uiso 1.00 calc
H(10) H 1.1693 0.3644 0.3625 0.0892 Uiso 1.00 calc
H(11) H 1.0274 0.2739 0.2966 0.0892 Uiso 1.00 calc
H(12) H 1.0886 0.1827 0.5339 0.0527 Uiso 1.00 calc
H(13) H 1.1869 0.3010 0.5185 0.0527 Uiso 1.00 calc
H(14) H 1.1562 0.3229 0.6569 0.0818 Uiso 1.00 calc
H(15) H 1.0796 0.3856 0.5983 0.0818 Uiso 1.00 calc
H(16) H 0.9853 0.2672 0.6154 0.0818 Uiso 1.00 calc
H(17) H 0.4336 0.2540 0.2939 0.0403 Uiso 1.00 calc
H(18) H 0.3496 0.1876 0.4107 0.0503 Uiso 1.00 calc
H(19) H 0.1070 0.0590 0.3857 0.0487 Uiso 1.00 calc
H(20) H -0.0559 0.0007 0.2444 0.0450 Uiso 1.00 calc
H(21) H 0.0241 0.0687 0.1262 0.0389 Uiso 1.00 calc
H(22) H 0.2151 -0.0268 0.1096 0.0367 Uiso 1.00 calc
H(23) H 0.2212 -0.1763 0.0181 0.0484 Uiso 1.00 calc
H(24) H 0.2960 -0.1451 -0.1087 0.0480 Uiso 1.00 calc
H(25) H 0.3819 0.0346 -0.1393 0.0468 Uiso 1.00 calc
H(26) H 0.3816 0.1845 -0.0477 0.0411 Uiso 1.00 calc
H(27) H 0.1514 0.1892 -0.0794 0.0377 Uiso 1.00 calc
H(28) H 0.0090 0.2771 -0.1508 0.0481 Uiso 1.00 calc
H(29) H -0.0630 0.3906 -0.0678 0.0554 Uiso 1.00 calc
H(30) H 0.0096 0.4233 0.0858 0.0497 Uiso 1.00 calc
H(31) H 0.1590 0.3418 0.1597 0.0370 Uiso 1.00 calc
H(32) H 0.4170 0.4365 0.0807 0.0350 Uiso 1.00 calc
H(33) H 0.6575 0.5765 0.1167 0.0455 Uiso 1.00 calc
H(34) H 0.8522 0.5391 0.1905 0.0498 Uiso 1.00 calc
H(35) H 0.8094 0.3636 0.2272 0.0498 Uiso 1.00 calc
H(36) H 0.5714 0.2234 0.1912 0.0396 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Ni S(2) 85.75(3) yes
S(1) Ni S(3) 97.05(3) yes
S(1) Ni S(4) 171.70(4) yes
S(2) Ni S(3) 175.95(3) yes
S(2) Ni S(4) 98.65(3) yes
S(3) Ni S(4) 78.94(3) yes
S(1) Fe S(2) 80.23(3) yes
S(1) Fe C(1) 94.7(1) yes
S(1) Fe C(2) 171.5(1) yes
S(1) Fe C(3) 89.9(1) yes
S(1) Fe C(4) 88.9(1) yes
S(2) Fe C(1) 92.1(1) yes
S(2) Fe C(2) 92.2(1) yes
S(2) Fe C(3) 170.1(1) yes
S(2) Fe C(4) 89.30(10) yes
C(1) Fe C(2) 89.4(1) yes
C(1) Fe C(3) 88.1(2) yes
C(1) Fe C(4) 176.3(1) yes
C(2) Fe C(3) 97.7(2) yes
C(2) Fe C(4) 87.1(1) yes
C(3) Fe C(4) 91.1(1) yes
Ni S(1) Fe 84.52(3) yes
Ni S(1) C(5) 101.7(1) yes
Fe S(1) C(5) 106.1(1) yes
Ni S(2) Fe 84.34(3) yes
Ni S(2) C(7) 102.4(1) yes
Fe S(2) C(7) 107.0(1) yes
Ni S(3) C(8) 86.3(1) yes
Ni S(4) C(8) 85.6(1) yes
C(13) P C(19) 109.5(1) yes
C(13) P C(25) 107.7(1) yes
C(13) P C(31) 112.7(1) yes
C(19) P C(25) 111.8(1) yes
C(19) P C(31) 106.7(1) yes
C(25) P C(31) 108.5(1) yes
C(8) N(3) C(9) 120.6(3) yes
C(8) N(3) C(11) 121.5(3) yes
C(9) N(3) C(11) 118.0(3) yes
Fe C(1) N(1) 176.0(3) yes
Fe C(2) O(1) 178.5(3) yes
Fe C(3) O(2) 177.0(3) yes
Fe C(4) N(2) 173.0(3) yes
S(1) C(5) C(6) 114.5(3) yes
C(5) C(6) C(7) 115.8(3) yes
S(2) C(7) C(6) 113.7(2) yes
S(3) C(8) S(4) 108.9(2) yes
S(3) C(8) N(3) 125.5(3) yes
S(4) C(8) N(3) 125.6(3) yes
N(3) C(9) C(10) 113.2(4) yes
N(3) C(11) C(12) 112.3(3) yes
P C(13) C(14) 122.5(2) yes
P C(13) C(18) 117.6(2) yes
C(14) C(13) C(18) 120.0(3) yes
C(13) C(14) C(15) 119.1(3) yes
C(14) C(15) C(16) 121.0(3) yes
C(15) C(16) C(17) 120.2(3) yes
C(16) C(17) C(18) 119.5(3) yes
C(13) C(18) C(17) 120.2(3) yes
P C(19) C(20) 122.0(2) yes
P C(19) C(24) 118.4(2) yes
C(20) C(19) C(24) 119.6(3) yes
C(19) C(20) C(21) 119.8(3) yes
C(20) C(21) C(22) 119.3(3) yes
C(21) C(22) C(23) 121.1(3) yes
C(22) C(23) C(24) 119.9(3) yes
C(19) C(24) C(23) 120.1(3) yes
P C(25) C(26) 121.5(2) yes
P C(25) C(30) 117.6(2) yes
C(26) C(25) C(30) 120.8(3) yes
C(25) C(26) C(27) 119.0(3) yes
C(26) C(27) C(28) 120.1(3) yes
C(27) C(28) C(29) 121.0(3) yes
C(28) C(29) C(30) 119.8(3) yes
C(25) C(30) C(29) 119.4(3) yes
P C(31) C(32) 120.9(2) yes
P C(31) C(36) 118.8(2) yes
C(32) C(31) C(36) 120.3(3) yes
C(31) C(32) C(33) 119.5(3) yes
C(32) C(33) C(34) 120.1(3) yes
C(33) C(34) C(35) 120.0(3) yes
C(34) C(35) C(36) 120.6(3) yes
C(31) C(36) C(35) 119.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni S(1) 2.2152(9) yes
Ni S(2) 2.2110(9) yes
Ni S(3) 2.1978(9) yes
Ni S(4) 2.2143(9) yes
Fe S(1) 2.3310(9) yes
Fe S(2) 2.3429(9) yes
Fe C(1) 1.925(4) yes
Fe C(2) 1.793(4) yes
Fe C(3) 1.784(4) yes
Fe C(4) 1.929(3) yes
S(1) C(5) 1.841(4) yes
S(2) C(7) 1.833(4) yes
S(3) C(8) 1.719(3) yes
S(4) C(8) 1.727(3) yes
P C(13) 1.796(3) yes
P C(19) 1.790(3) yes
P C(25) 1.794(3) yes
P C(31) 1.794(3) yes
O(1) C(2) 1.144(4) yes
O(2) C(3) 1.138(4) yes
N(1) C(1) 1.160(4) yes
N(2) C(4) 1.152(4) yes
N(3) C(8) 1.313(4) yes
N(3) C(9) 1.473(5) yes
N(3) C(11) 1.474(5) yes
C(5) C(6) 1.508(6) yes
C(6) C(7) 1.511(5) yes
C(9) C(10) 1.469(7) yes
C(11) C(12) 1.493(7) yes
C(13) C(14) 1.392(4) yes
C(13) C(18) 1.398(4) yes
C(14) C(15) 1.374(5) yes
C(15) C(16) 1.390(6) yes
C(16) C(17) 1.376(5) yes
C(17) C(18) 1.386(5) yes
C(19) C(20) 1.386(4) yes
C(19) C(24) 1.394(4) yes
C(20) C(21) 1.390(5) yes
C(21) C(22) 1.381(5) yes
C(22) C(23) 1.366(5) yes
C(23) C(24) 1.376(5) yes
C(25) C(26) 1.396(4) yes
C(25) C(30) 1.393(4) yes
C(26) C(27) 1.398(5) yes
C(27) C(28) 1.379(6) yes
C(28) C(29) 1.385(6) yes
C(29) C(30) 1.395(5) yes
C(31) C(32) 1.395(4) yes
C(31) C(36) 1.387(4) yes
C(32) C(33) 1.389(4) yes
C(33) C(34) 1.379(5) yes
C(34) C(35) 1.386(6) yes
C(35) C(36) 1.379(5) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(33) 3.429(5) 2_655
O(1) C(28) 3.578(5) 2_555
O(1) C(32) 3.589(4) 2_655
O(2) C(32) 3.164(4) 1_545
O(2) C(31) 3.415(4) 1_545
O(2) C(33) 3.456(5) 1_545
N(1) C(34) 3.396(5) 1_445
N(1) C(10) 3.509(6) 1_445
N(1) C(28) 3.547(6) 2_555
N(2) C(17) 3.445(4) 1_655
N(2) C(24) 3.457(5) 2_655
N(2) C(26) 3.542(5) 2_655
C(3) C(32) 3.414(5) 1_545
C(3) C(33) 3.570(5) 1_545
C(21) C(28) 3.553(5) 2_555
C(21) C(29) 3.583(5) 2_555
Fe Ni 3.0587(6) .
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_publ_flag
Ni S(1) Fe S(2) -35.69(3) yes
Ni S(1) Fe C(1) -127.0(1) yes
Ni S(1) Fe C(3) 144.9(1) yes
Ni S(1) Fe C(4) 53.79(9) yes
Ni S(1) C(5) C(6) 14.3(3) yes
Ni S(2) Fe S(1) 35.78(3) yes
Ni S(2) Fe C(1) 130.2(1) yes
Ni S(2) Fe C(2) -140.3(1) yes
Ni S(2) Fe C(4) -53.2(1) yes
Ni S(2) C(7) C(6) -15.5(3) yes
Ni S(3) C(8) S(4) -4.6(1) yes
Ni S(3) C(8) N(3) 174.0(3) yes
Ni S(4) C(8) S(3) 4.6(1) yes
Ni S(4) C(8) N(3) -174.0(3) yes
Fe S(1) Ni S(2) 37.65(3) yes
Fe S(1) Ni S(3) -139.40(3) yes
Fe S(1) C(5) C(6) -73.3(3) yes
Fe S(2) Ni S(1) -37.44(3) yes
Fe S(2) Ni S(4) 149.65(3) yes
Fe S(2) C(7) C(6) 72.3(3) yes
S(1) Ni S(2) C(7) 68.8(1) yes
S(1) Ni S(3) C(8) -169.2(1) yes
S(1) Fe S(2) C(7) -65.5(1) yes
S(1) C(5) C(6) C(7) 63.2(4) yes
S(2) Ni S(1) C(5) -67.7(1) yes
S(2) Ni S(4) C(8) 179.9(1) yes
S(2) Fe S(1) C(5) 64.9(1) yes
S(2) C(7) C(6) C(5) -62.3(4) yes
S(3) Ni S(1) C(5) 115.2(1) yes
S(3) Ni S(4) C(8) -3.4(1) yes
S(3) C(8) N(3) C(9) 179.6(3) yes
S(3) C(8) N(3) C(11) 0.2(5) yes
S(4) Ni S(2) C(7) -104.1(1) yes
S(4) Ni S(3) C(8) 3.4(1) yes
S(4) C(8) N(3) C(9) -2.0(5) yes
S(4) C(8) N(3) C(11) 178.6(3) yes
P C(13) C(14) C(15) -177.5(3) yes
P C(13) C(18) C(17) 176.8(3) yes
P C(19) C(20) C(21) -179.9(3) yes
P C(19) C(24) C(23) -179.1(3) yes
P C(25) C(26) C(27) -173.7(2) yes
P C(25) C(30) C(29) 174.8(2) yes
P C(31) C(32) C(33) -178.0(3) yes
P C(31) C(36) C(35) 177.9(3) yes
C(1) Fe S(1) C(5) -26.4(2) yes
C(1) Fe S(2) C(7) 28.9(2) yes
C(2) Fe S(2) C(7) 118.4(2) yes
C(3) Fe S(1) C(5) -114.5(2) yes
C(4) Fe S(1) C(5) 154.4(2) yes
C(4) Fe S(2) C(7) -154.5(2) yes
C(8) N(3) C(9) C(10) -87.1(5) yes
C(8) N(3) C(11) C(12) -101.7(4) yes
C(9) N(3) C(11) C(12) 78.9(5) yes
C(10) C(9) N(3) C(11) 92.3(5) yes
C(13) P C(19) C(20) 3.4(3) yes
C(13) P C(19) C(24) -174.5(2) yes
C(13) P C(25) C(26) -142.5(2) yes
C(13) P C(25) C(30) 42.6(3) yes
C(13) P C(31) C(32) -119.4(3) yes
C(13) P C(31) C(36) 63.7(3) yes
C(13) C(14) C(15) C(16) 0.3(5) yes
C(13) C(18) C(17) C(16) 1.1(5) yes
C(14) C(13) P C(19) 108.6(3) yes
C(14) C(13) P C(25) -129.6(3) yes
C(14) C(13) P C(31) -10.0(3) yes
C(14) C(13) C(18) C(17) -2.0(5) yes
C(14) C(15) C(16) C(17) -1.2(6) yes
C(15) C(14) C(13) C(18) 1.3(5) yes
C(15) C(16) C(17) C(18) 0.5(5) yes
C(18) C(13) P C(19) -70.2(3) yes
C(18) C(13) P C(25) 51.6(3) yes
C(18) C(13) P C(31) 171.2(2) yes
C(19) P C(25) C(26) -22.1(3) yes
C(19) P C(25) C(30) 162.9(2) yes
C(19) P C(31) C(32) 120.5(3) yes
C(19) P C(31) C(36) -56.4(3) yes
C(19) C(20) C(21) C(22) -0.7(5) yes
C(19) C(24) C(23) C(22) -1.2(6) yes
C(20) C(19) P C(25) -115.9(3) yes
C(20) C(19) P C(31) 125.6(3) yes
C(20) C(19) C(24) C(23) 3.0(5) yes
C(20) C(21) C(22) C(23) 2.6(6) yes
C(21) C(20) C(19) C(24) -2.0(5) yes
C(21) C(22) C(23) C(24) -1.6(6) yes
C(24) C(19) P C(25) 66.2(3) yes
C(24) C(19) P C(31) -52.2(3) yes
C(25) P C(31) C(32) -0.2(3) yes
C(25) P C(31) C(36) -177.1(3) yes
C(25) C(26) C(27) C(28) -1.5(5) yes
C(25) C(30) C(29) C(28) -0.3(5) yes
C(26) C(25) P C(31) 95.3(3) yes
C(26) C(25) C(30) C(29) -0.2(5) yes
C(26) C(27) C(28) C(29) 1.0(5) yes
C(27) C(26) C(25) C(30) 1.1(4) yes
C(27) C(28) C(29) C(30) -0.1(5) yes
C(30) C(25) P C(31) -79.7(3) yes
C(31) C(32) C(33) C(34) 0.3(5) yes
C(31) C(36) C(35) C(34) 0.0(6) yes
C(32) C(31) C(36) C(35) 0.9(5) yes
C(32) C(33) C(34) C(35) 0.6(6) yes
C(33) C(32) C(31) C(36) -1.1(5) yes
C(33) C(34) C(35) C(36) -0.8(6) yes
C(33) C(34) C(35) C(36) -0.8(6) yes
