#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326226.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_4326226
loop_
_publ_author_name
'Takahiro Matsumoto'
'Ryota Kabe'
'Kyoshiro Nonaka'
'Tatsuya Ando'
'Ki-Seok Yoon'
'Hidetaka Nakai'
'Seiji Ogo'
_publ_section_title
;
 Model Study of CO Inhibition of [NiFe]hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8902
_journal_page_last               8906
_journal_paper_doi               10.1021/ic200965t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H44 F6 N2 Ni O10 Ru S4'
_chemical_formula_weight         922.62
_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                63.708(10)
_cell_angle_beta                 67.64(1)
_cell_angle_gamma                84.03(1)
_cell_formula_units_Z            2
_cell_length_a                   11.469(4)
_cell_length_b                   13.327(5)
_cell_length_c                   14.137(4)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1786.2(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      113.2
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9556
_diffrn_measured_fraction_theta_max 0.9556
_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  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       Chip
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.64
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7821
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.17200(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6846
_reflns_number_total             7821
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic200965t_si_001.cif
_cod_data_source_block           '_CO_2'
_cod_original_cell_volume        1786(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H44 F6 N2 O10 Ni S4 Ru '
_cod_database_code               4326226
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_symmetry_multiplicity
_atom_site_calc_flag
Ru(1) Ru 0.09352(3) 0.25419(2) 0.20673(3) 0.0184(1) Uani 1.00 1 d
Ni(1) Ni -0.17142(5) 0.33186(4) 0.31097(4) 0.0210(1) Uani 1.00 1 d
S(1) S -0.09612(9) 0.29126(9) 0.16768(9) 0.0228(2) Uani 1.00 1 d
S(2) S 0.01498(10) 0.41928(9) 0.22767(9) 0.0249(3) Uani 1.00 1 d
S(3) S -0.4037(1) 0.22995(9) -0.00585(9) 0.0258(3) Uani 1.00 1 d
S(4) S 0.1896(1) 0.15150(10) 0.59214(9) 0.0293(3) Uani 1.00 1 d
F(1) F -0.1678(3) 0.3103(3) -0.0917(3) 0.0481(9) Uani 1.00 1 d
F(2) F -0.1884(3) 0.1379(3) -0.0526(3) 0.0498(10) Uani 1.00 1 d
F(3) F -0.2195(4) 0.2648(4) -0.1989(3) 0.058(1) Uani 1.00 1 d
F(4) F 0.2383(3) 0.2646(3) 0.6863(3) 0.051(1) Uani 1.00 1 d
F(5) F 0.1295(4) 0.1069(3) 0.8050(3) 0.056(1) Uani 1.00 1 d
F(6) F 0.0421(4) 0.2478(4) 0.7166(4) 0.064(1) Uani 1.00 1 d
O(1) O -0.0459(3) 0.1051(3) 0.4561(3) 0.0281(8) Uani 1.00 1 d
O(2) O -0.4038(3) 0.1951(3) 0.1056(3) 0.0369(9) Uani 1.00 1 d
O(3) O -0.4360(3) 0.3435(3) -0.0579(3) 0.0352(9) Uani 1.00 1 d
O(4) O -0.4618(4) 0.1466(3) -0.0166(3) 0.042(1) Uani 1.00 1 d
O(5) O 0.3093(3) 0.1046(3) 0.5894(3) 0.0317(8) Uani 1.00 1 d
O(6) O 0.0891(4) 0.0695(4) 0.6319(4) 0.046(1) Uani 1.00 1 d
O(7) O 0.1965(5) 0.2541(4) 0.4943(4) 0.059(1) Uani 1.00 1 d
O(8) O 0.4372(4) 0.0426(3) 0.7409(3) 0.041(1) Uani 1.00 1 d
O(9) O 0.4244(5) 0.2015(4) 0.8235(5) 0.062(2) Uani 1.00 1 d
O(10) O 0.5018(5) 0.4229(4) 0.7395(4) 0.059(1) Uani 1.00 1 d
N(1) N -0.3308(3) 0.2397(3) 0.3706(3) 0.0232(8) Uani 1.00 1 d
N(2) N -0.2128(4) 0.3791(3) 0.4340(3) 0.0271(9) Uani 1.00 1 d
C(1) C 0.0043(4) 0.1616(3) 0.3621(3) 0.0213(9) Uani 1.00 1 d
C(2) C 0.2278(4) 0.1220(3) 0.1760(4) 0.0230(9) Uani 1.00 1 d
C(3) C 0.2779(4) 0.1843(3) 0.2129(3) 0.0214(9) Uani 1.00 1 d
C(4) C 0.2959(4) 0.3035(4) 0.1543(4) 0.0230(10) Uani 1.00 1 d
C(5) C 0.2716(4) 0.3597(3) 0.0513(3) 0.0226(9) Uani 1.00 1 d
C(6) C 0.2144(4) 0.2991(4) 0.0177(3) 0.0238(10) Uani 1.00 1 d
C(7) C 0.1863(4) 0.1795(4) 0.0830(4) 0.0238(10) Uani 1.00 1 d
C(8) C 0.2191(5) -0.0048(4) 0.2344(4) 0.031(1) Uani 1.00 1 d
C(9) C 0.3107(4) 0.1213(4) 0.3183(4) 0.029(1) Uani 1.00 1 d
C(10) C 0.3508(4) 0.3693(4) 0.1929(4) 0.030(1) Uani 1.00 1 d
C(11) C 0.3002(4) 0.4847(4) -0.0184(4) 0.031(1) Uani 1.00 1 d
C(12) C 0.1800(5) 0.3577(4) -0.0861(4) 0.031(1) Uani 1.00 1 d
C(13) C 0.1243(5) 0.1154(4) 0.0486(4) 0.034(1) Uani 1.00 1 d
C(14) C -0.2097(4) 0.1729(4) 0.2242(4) 0.025(1) Uani 1.00 1 d
C(15) C -0.3357(4) 0.2135(4) 0.2789(4) 0.028(1) Uani 1.00 1 d
C(16) C -0.3463(5) 0.1295(4) 0.4696(4) 0.031(1) Uani 1.00 1 d
C(17) C -0.4410(4) 0.3075(4) 0.3967(4) 0.031(1) Uani 1.00 1 d
C(18) C -0.4486(5) 0.3437(5) 0.4867(5) 0.039(1) Uani 1.00 1 d
C(19) C -0.3428(5) 0.4254(4) 0.4527(4) 0.034(1) Uani 1.00 1 d
C(20) C -0.2118(5) 0.2912(5) 0.5463(4) 0.037(1) Uani 1.00 1 d
C(21) C -0.1173(5) 0.4720(4) 0.3942(4) 0.034(1) Uani 1.00 1 d
C(22) C 0.0151(5) 0.4399(4) 0.3467(4) 0.033(1) Uani 1.00 1 d
C(23) C -0.2359(5) 0.2368(4) -0.0923(4) 0.033(1) Uani 1.00 1 d
C(24) C 0.1482(5) 0.1941(4) 0.7066(4) 0.035(1) Uani 1.00 1 d
H(1) H 0.2970 -0.0294 0.2441 0.0385 Uiso 1.00 1 calc
H(2) H 0.1524 -0.0314 0.3067 0.0385 Uiso 1.00 1 calc
H(3) H 0.2047 -0.0336 0.1891 0.0385 Uiso 1.00 1 calc
H(4) H 0.2382 0.0754 0.3803 0.0345 Uiso 1.00 1 calc
H(5) H 0.3774 0.0753 0.3038 0.0345 Uiso 1.00 1 calc
H(6) H 0.3356 0.1733 0.3373 0.0345 Uiso 1.00 1 calc
H(7) H 0.3137 0.3393 0.2744 0.0339 Uiso 1.00 1 calc
H(8) H 0.4402 0.3625 0.1714 0.0339 Uiso 1.00 1 calc
H(9) H 0.3356 0.4457 0.1607 0.0339 Uiso 1.00 1 calc
H(10) H 0.3349 0.5134 0.0169 0.0343 Uiso 1.00 1 calc
H(11) H 0.3601 0.5005 -0.0928 0.0343 Uiso 1.00 1 calc
H(12) H 0.2250 0.5193 -0.0234 0.0343 Uiso 1.00 1 calc
H(13) H 0.2134 0.4342 -0.1267 0.0364 Uiso 1.00 1 calc
H(14) H 0.2132 0.3215 -0.1342 0.0364 Uiso 1.00 1 calc
H(15) H 0.0901 0.3559 -0.0631 0.0364 Uiso 1.00 1 calc
H(16) H 0.1865 0.0974 -0.0076 0.0404 Uiso 1.00 1 calc
H(17) H 0.0820 0.0476 0.1135 0.0404 Uiso 1.00 1 calc
H(18) H 0.0645 0.1589 0.0192 0.0404 Uiso 1.00 1 calc
H(19) H -0.1905 0.1070 0.2789 0.0296 Uiso 1.00 1 calc
H(20) H -0.2110 0.1575 0.1648 0.0296 Uiso 1.00 1 calc
H(21) H -0.4007 0.1564 0.3110 0.0327 Uiso 1.00 1 calc
H(22) H -0.3512 0.2791 0.2220 0.0327 Uiso 1.00 1 calc
H(23) H -0.2835 0.0831 0.4482 0.0360 Uiso 1.00 1 calc
H(24) H -0.3396 0.1396 0.5296 0.0360 Uiso 1.00 1 calc
H(25) H -0.4281 0.0939 0.4951 0.0360 Uiso 1.00 1 calc
H(26) H -0.5165 0.2632 0.4229 0.0361 Uiso 1.00 1 calc
H(27) H -0.4338 0.3725 0.3286 0.0361 Uiso 1.00 1 calc
H(28) H -0.4495 0.2790 0.5533 0.0427 Uiso 1.00 1 calc
H(29) H -0.5265 0.3782 0.5053 0.0427 Uiso 1.00 1 calc
H(30) H -0.3616 0.4503 0.5100 0.0405 Uiso 1.00 1 calc
H(31) H -0.3383 0.4883 0.3831 0.0405 Uiso 1.00 1 calc
H(32) H -0.1306 0.2657 0.5383 0.0439 Uiso 1.00 1 calc
H(33) H -0.2362 0.3233 0.5998 0.0439 Uiso 1.00 1 calc
H(34) H -0.2716 0.2301 0.5757 0.0439 Uiso 1.00 1 calc
H(35) H -0.1248 0.4865 0.4573 0.0404 Uiso 1.00 1 calc
H(36) H -0.1311 0.5388 0.3372 0.0404 Uiso 1.00 1 calc
H(37) H 0.0310 0.3730 0.4027 0.0377 Uiso 1.00 1 calc
H(38) H 0.0764 0.4984 0.3220 0.0377 Uiso 1.00 1 calc
H(39) H 0.4322 -0.0173 0.8094 0.0336 Uiso 1.00 1 calc
H(40) H 0.3925 0.0502 0.6916 0.0336 Uiso 1.00 1 calc
H(41) H 0.5074 0.2012 0.7700 0.0336 Uiso 1.00 1 calc
H(42) H 0.3925 0.1480 0.8193 0.0336 Uiso 1.00 1 calc
H(43) H 0.5257 0.4037 0.8004 0.0336 Uiso 1.00 1 calc
H(44) H 0.4728 0.3511 0.7666 0.0336 Uiso 1.00 1 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
F F 0.017 0.010
;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)
;
Ni Ni 0.339 1.112
;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)
;
Ru Ru -1.259 0.836
;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)
;
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) Ru(1) S(2) 71.54(4) yes
S(1) Ru(1) C(1) 92.4(1) yes
S(1) Ru(1) C(2) 124.7(1) yes
S(1) Ru(1) C(3) 160.9(1) yes
S(1) Ru(1) C(4) 148.6(1) yes
S(1) Ru(1) C(5) 113.1(1) yes
S(1) Ru(1) C(6) 91.2(1) yes
S(1) Ru(1) C(7) 95.1(1) yes
S(2) Ru(1) C(1) 91.9(1) yes
S(2) Ru(1) C(2) 161.8(1) yes
S(2) Ru(1) C(3) 126.6(1) yes
S(2) Ru(1) C(4) 95.6(1) yes
S(2) Ru(1) C(5) 90.4(1) yes
S(2) Ru(1) C(6) 110.3(1) yes
S(2) Ru(1) C(7) 145.6(1) yes
C(1) Ru(1) C(2) 95.1(2) yes
C(1) Ru(1) C(3) 92.9(2) yes
C(1) Ru(1) C(4) 117.1(2) yes
C(1) Ru(1) C(5) 153.8(2) yes
C(1) Ru(1) C(6) 157.5(2) yes
C(1) Ru(1) C(7) 120.8(2) yes
C(2) Ru(1) C(3) 36.4(2) yes
C(2) Ru(1) C(4) 66.3(2) yes
C(2) Ru(1) C(5) 76.0(1) yes
C(2) Ru(1) C(6) 64.8(1) yes
C(2) Ru(1) C(7) 36.6(2) yes
C(3) Ru(1) C(4) 37.2(2) yes
C(3) Ru(1) C(5) 65.1(1) yes
C(3) Ru(1) C(6) 77.1(1) yes
C(3) Ru(1) C(7) 66.5(2) yes
C(4) Ru(1) C(5) 36.7(1) yes
C(4) Ru(1) C(6) 65.9(2) yes
C(4) Ru(1) C(7) 79.5(2) yes
C(5) Ru(1) C(6) 35.4(2) yes
C(5) Ru(1) C(7) 65.3(2) yes
C(6) Ru(1) C(7) 36.7(1) yes
S(1) Ni(1) S(2) 80.34(4) yes
S(1) Ni(1) N(1) 90.6(1) yes
S(1) Ni(1) N(2) 170.9(1) yes
S(2) Ni(1) N(1) 170.6(1) yes
S(2) Ni(1) N(2) 90.7(1) yes
N(1) Ni(1) N(2) 98.4(2) yes
Ru(1) S(1) Ni(1) 86.42(4) yes
Ru(1) S(1) C(14) 118.3(1) yes
Ni(1) S(1) C(14) 97.7(1) yes
Ru(1) S(2) Ni(1) 86.47(4) yes
Ru(1) S(2) C(22) 120.0(2) yes
Ni(1) S(2) C(22) 97.2(2) yes
O(2) S(3) O(3) 114.6(2) yes
O(2) S(3) O(4) 113.8(2) yes
O(2) S(3) C(23) 103.1(2) yes
O(3) S(3) O(4) 116.2(2) yes
O(3) S(3) C(23) 103.0(2) yes
O(4) S(3) C(23) 103.9(2) yes
O(5) S(4) O(6) 113.6(2) yes
O(5) S(4) O(7) 114.8(2) yes
O(5) S(4) C(24) 102.4(2) yes
O(6) S(4) O(7) 116.0(3) yes
O(6) S(4) C(24) 103.8(2) yes
O(7) S(4) C(24) 103.9(3) yes
Ni(1) N(1) C(15) 109.0(3) yes
Ni(1) N(1) C(16) 115.6(3) yes
Ni(1) N(1) C(17) 109.1(3) yes
C(15) N(1) C(16) 105.4(3) yes
C(15) N(1) C(17) 106.5(3) yes
C(16) N(1) C(17) 110.7(3) yes
Ni(1) N(2) C(19) 108.2(3) yes
Ni(1) N(2) C(20) 116.7(3) yes
Ni(1) N(2) C(21) 108.0(3) yes
C(19) N(2) C(20) 108.9(4) yes
C(19) N(2) C(21) 108.4(4) yes
C(20) N(2) C(21) 106.5(4) yes
Ru(1) C(1) O(1) 177.8(3) yes
Ru(1) C(2) C(3) 69.6(2) yes
Ru(1) C(2) C(7) 70.2(2) yes
Ru(1) C(2) C(8) 133.6(3) yes
C(3) C(2) C(7) 119.8(4) yes
C(3) C(2) C(8) 119.9(4) yes
C(7) C(2) C(8) 120.3(4) yes
Ru(1) C(3) C(2) 74.0(2) yes
Ru(1) C(3) C(4) 70.9(2) yes
Ru(1) C(3) C(9) 127.0(3) yes
C(2) C(3) C(4) 121.1(4) yes
C(2) C(3) C(9) 118.6(4) yes
C(4) C(3) C(9) 120.3(4) yes
Ru(1) C(4) C(3) 71.9(2) yes
Ru(1) C(4) C(5) 75.6(2) yes
Ru(1) C(4) C(10) 128.1(3) yes
C(3) C(4) C(5) 118.7(4) yes
C(3) C(4) C(10) 120.9(4) yes
C(5) C(4) C(10) 120.1(4) yes
Ru(1) C(5) C(4) 67.7(2) yes
Ru(1) C(5) C(6) 71.7(2) yes
Ru(1) C(5) C(11) 131.1(3) yes
C(4) C(5) C(6) 120.2(4) yes
C(4) C(5) C(11) 120.2(4) yes
C(6) C(5) C(11) 119.5(4) yes
Ru(1) C(6) C(5) 72.8(2) yes
Ru(1) C(6) C(7) 69.4(2) yes
Ru(1) C(6) C(12) 129.9(3) yes
C(5) C(6) C(7) 120.4(4) yes
C(5) C(6) C(12) 121.1(4) yes
C(7) C(6) C(12) 118.5(4) yes
Ru(1) C(7) C(2) 73.2(3) yes
Ru(1) C(7) C(6) 73.9(3) yes
Ru(1) C(7) C(13) 128.0(3) yes
C(2) C(7) C(6) 118.8(4) yes
C(2) C(7) C(13) 120.6(4) yes
C(6) C(7) C(13) 120.5(4) yes
S(1) C(14) C(15) 103.2(3) yes
N(1) C(15) C(14) 110.2(3) yes
N(1) C(17) C(18) 113.5(4) yes
C(17) C(18) C(19) 115.2(4) yes
N(2) C(19) C(18) 114.9(4) yes
N(2) C(21) C(22) 110.5(4) yes
S(2) C(22) C(21) 103.3(3) yes
S(3) C(23) F(1) 111.9(3) yes
S(3) C(23) F(2) 111.1(4) yes
S(3) C(23) F(3) 110.8(4) yes
F(1) C(23) F(2) 106.7(4) yes
F(1) C(23) F(3) 108.4(4) yes
F(2) C(23) F(3) 107.8(4) yes
S(4) C(24) F(4) 111.3(3) yes
S(4) C(24) F(5) 111.3(4) yes
S(4) C(24) F(6) 111.1(4) yes
F(4) C(24) F(5) 108.7(5) yes
F(4) C(24) F(6) 106.6(4) yes
F(5) C(24) F(6) 107.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) S(1) 2.393(1) yes
Ru(1) S(2) 2.388(1) yes
Ru(1) C(1) 1.883(4) yes
Ru(1) C(2) 2.295(4) yes
Ru(1) C(3) 2.237(4) yes
Ru(1) C(4) 2.225(4) yes
Ru(1) C(5) 2.329(4) yes
Ru(1) C(6) 2.315(4) yes
Ru(1) C(7) 2.256(4) yes
Ni(1) S(1) 2.164(1) yes
Ni(1) S(2) 2.168(1) yes
Ni(1) N(1) 1.985(4) yes
Ni(1) N(2) 1.981(4) yes
S(1) C(14) 1.828(4) yes
S(2) C(22) 1.821(5) yes
S(3) O(2) 1.432(4) yes
S(3) O(3) 1.440(4) yes
S(3) O(4) 1.444(4) yes
S(3) C(23) 1.831(5) yes
S(4) O(5) 1.441(4) yes
S(4) O(6) 1.437(4) yes
S(4) O(7) 1.433(4) yes
S(4) C(24) 1.827(5) yes
F(1) C(23) 1.319(6) yes
F(2) C(23) 1.332(6) yes
F(3) C(23) 1.322(6) yes
F(4) C(24) 1.332(6) yes
F(5) C(24) 1.313(6) yes
F(6) C(24) 1.338(6) yes
O(1) C(1) 1.135(5) yes
N(1) C(15) 1.504(6) yes
N(1) C(16) 1.480(6) yes
N(1) C(17) 1.501(6) yes
N(2) C(19) 1.526(6) yes
N(2) C(20) 1.503(6) yes
N(2) C(21) 1.499(6) yes
C(2) C(3) 1.416(6) yes
C(2) C(7) 1.431(6) yes
C(2) C(8) 1.512(6) yes
C(3) C(4) 1.423(6) yes
C(3) C(9) 1.522(6) yes
C(4) C(5) 1.435(6) yes
C(4) C(10) 1.504(6) yes
C(5) C(6) 1.413(6) yes
C(5) C(11) 1.506(6) yes
C(6) C(7) 1.440(6) yes
C(6) C(12) 1.511(6) yes
C(7) C(13) 1.493(7) yes
C(14) C(15) 1.529(6) yes
C(17) C(18) 1.520(8) yes
C(18) C(19) 1.502(8) yes
C(21) C(22) 1.511(7) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(2) F(1) 3.518(4) 2_565
F(1) F(6) 3.233(5) 1_554
F(1) C(22) 3.595(6) 2_565
F(2) F(6) 3.129(5) 1_554
F(2) C(13) 3.360(6) 2_555
F(2) F(5) 3.516(5) 1_554
F(3) F(6) 2.803(5) 1_554
F(3) C(20) 3.426(6) 1_554
F(4) O(9) 3.218(6) .
F(4) C(21) 3.491(6) 2_566
F(4) C(18) 3.524(6) 1_655
F(4) O(8) 3.532(5) .
F(5) O(8) 3.411(6) .
F(5) C(13) 3.472(6) 1_556
F(6) C(23) 3.268(6) 1_556
F(6) C(21) 3.406(7) 2_566
O(1) O(1) 2.791(6) 2_556
O(1) O(6) 3.239(5) 2_556
O(1) O(6) 3.244(5) .
O(1) C(1) 3.457(5) 2_556
O(2) O(8) 2.902(5) 2_556
O(2) C(15) 2.950(6) .
O(2) C(14) 3.181(6) .
O(2) C(9) 3.360(6) 1_455
O(2) C(3) 3.369(5) 1_455
O(2) C(4) 3.530(6) 1_455
O(3) O(10) 2.924(6) 1_454
O(3) C(5) 3.144(5) 1_455
O(3) C(4) 3.263(5) 1_455
O(3) C(11) 3.387(6) 1_455
O(3) C(10) 3.484(6) 2_565
O(4) O(9) 2.815(6) 1_454
O(4) C(2) 3.503(6) 1_455
O(5) O(8) 2.828(5) .
O(5) C(14) 3.447(5) 2_556
O(5) C(17) 3.476(6) 1_655
O(5) C(16) 3.517(6) 2_556
O(6) C(8) 3.303(6) 2_556
O(6) C(1) 3.321(6) 2_556
O(6) C(14) 3.446(6) 2_556
O(7) C(9) 3.462(7) .
O(7) C(22) 3.531(7) .
O(7) C(10) 3.560(6) .
O(8) O(9) 2.804(6) .
O(8) C(16) 3.411(6) 1_655
O(8) C(9) 3.507(6) 2_656
O(9) O(10) 2.746(7) .
O(9) C(12) 3.499(7) 1_556
O(9) C(6) 3.537(7) 1_556
O(9) C(13) 3.542(8) 1_556
O(9) C(7) 3.549(7) 1_556
O(10) C(17) 3.387(6) 2_566
O(10) C(12) 3.507(7) 1_556
O(10) C(18) 3.543(6) 2_566
O(10) C(19) 3.595(6) 2_566
C(9) C(16) 3.478(6) 2_556
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
Ru(1) S(1) Ni(1) S(2) 44.38(4) yes
Ru(1) S(1) Ni(1) N(1) -133.5(1) yes
Ru(1) S(1) Ni(1) N(2) 36.2(7) yes
Ru(1) S(1) C(14) C(15) 131.8(2) yes
Ru(1) S(2) Ni(1) S(1) -44.50(4) yes
Ru(1) S(2) Ni(1) N(1) -31.3(7) yes
Ru(1) S(2) Ni(1) N(2) 134.2(1) yes
Ru(1) S(2) C(22) C(21) -131.5(3) yes
Ru(1) C(2) C(3) C(4) -55.3(3) yes
Ru(1) C(2) C(3) C(9) 123.9(3) yes
Ru(1) C(2) C(7) C(6) 60.2(3) yes
Ru(1) C(2) C(7) C(13) -124.7(4) yes
Ru(1) C(3) C(2) C(7) 50.9(3) yes
Ru(1) C(3) C(2) C(8) -129.4(4) yes
Ru(1) C(3) C(4) C(5) -61.5(3) yes
Ru(1) C(3) C(4) C(10) 124.1(4) yes
Ru(1) C(4) C(3) C(2) 56.7(3) yes
Ru(1) C(4) C(3) C(9) -122.4(4) yes
Ru(1) C(4) C(5) C(6) -50.9(4) yes
Ru(1) C(4) C(5) C(11) 125.7(4) yes
Ru(1) C(5) C(4) C(3) 59.5(3) yes
Ru(1) C(5) C(4) C(10) -126.0(4) yes
Ru(1) C(5) C(6) C(7) -52.6(3) yes
Ru(1) C(5) C(6) C(12) 126.7(4) yes
Ru(1) C(6) C(5) C(4) 49.2(3) yes
Ru(1) C(6) C(5) C(11) -127.5(4) yes
Ru(1) C(6) C(7) C(2) -59.8(3) yes
Ru(1) C(6) C(7) C(13) 125.0(4) yes
Ru(1) C(7) C(2) C(3) -50.7(3) yes
Ru(1) C(7) C(2) C(8) 129.7(4) yes
Ru(1) C(7) C(6) C(5) 54.1(4) yes
Ru(1) C(7) C(6) C(12) -125.2(4) yes
Ni(1) S(1) Ru(1) S(2) -41.30(4) yes
Ni(1) S(1) Ru(1) C(1) 49.9(1) yes
Ni(1) S(1) Ru(1) C(2) 147.9(1) yes
Ni(1) S(1) Ru(1) C(3) 156.0(3) yes
Ni(1) S(1) Ru(1) C(4) -110.8(2) yes
Ni(1) S(1) Ru(1) C(5) -123.5(1) yes
Ni(1) S(1) Ru(1) C(6) -152.3(1) yes
Ni(1) S(1) Ru(1) C(7) 171.1(1) yes
Ni(1) S(1) C(14) C(15) 41.7(3) yes
Ni(1) S(2) Ru(1) S(1) 41.21(4) yes
Ni(1) S(2) Ru(1) C(1) -50.7(1) yes
Ni(1) S(2) Ru(1) C(2) -163.6(3) yes
Ni(1) S(2) Ru(1) C(3) -145.8(1) yes
Ni(1) S(2) Ru(1) C(4) -168.2(1) yes
Ni(1) S(2) Ru(1) C(5) 155.5(1) yes
Ni(1) S(2) Ru(1) C(6) 125.5(1) yes
Ni(1) S(2) Ru(1) C(7) 112.4(2) yes
Ni(1) S(2) C(22) C(21) -41.4(3) yes
Ni(1) N(1) C(15) C(14) 47.2(4) yes
Ni(1) N(1) C(17) C(18) -61.2(4) yes
Ni(1) N(2) C(19) C(18) 60.0(5) yes
Ni(1) N(2) C(21) C(22) -48.9(4) yes
S(1) Ru(1) S(2) C(22) 137.5(2) yes
S(1) Ru(1) C(1) O(1) 176(9) yes
S(1) Ru(1) C(2) C(3) 175.5(2) yes
S(1) Ru(1) C(2) C(7) 41.2(3) yes
S(1) Ru(1) C(2) C(8) -72.2(4) yes
S(1) Ru(1) C(3) C(2) -11.4(5) yes
S(1) Ru(1) C(3) C(4) 120.5(3) yes
S(1) Ru(1) C(3) C(9) -125.4(4) yes
S(1) Ru(1) C(4) C(3) -147.2(2) yes
S(1) Ru(1) C(4) C(5) -19.9(4) yes
S(1) Ru(1) C(4) C(10) 97.3(4) yes
S(1) Ru(1) C(5) C(4) 168.9(2) yes
S(1) Ru(1) C(5) C(6) -56.1(2) yes
S(1) Ru(1) C(5) C(11) 57.5(4) yes
S(1) Ru(1) C(6) C(5) 130.2(2) yes
S(1) Ru(1) C(6) C(7) -96.8(2) yes
S(1) Ru(1) C(6) C(12) 13.7(4) yes
S(1) Ru(1) C(7) C(2) -147.1(2) yes
S(1) Ru(1) C(7) C(6) 85.3(2) yes
S(1) Ru(1) C(7) C(13) -31.1(4) yes
S(1) Ni(1) S(2) C(22) -164.3(2) yes
S(1) Ni(1) N(1) C(15) -14.0(3) yes
S(1) Ni(1) N(1) C(16) 104.5(3) yes
S(1) Ni(1) N(1) C(17) -129.9(3) yes
S(1) Ni(1) N(2) C(19) 140.4(6) yes
S(1) Ni(1) N(2) C(20) -96.5(8) yes
S(1) Ni(1) N(2) C(21) 23.3(9) yes
S(1) C(14) C(15) N(1) -59.7(4) yes
S(2) Ru(1) S(1) C(14) -138.1(2) yes
S(2) Ru(1) C(1) O(1) -111(9) yes
S(2) Ru(1) C(2) C(3) 24.4(5) yes
S(2) Ru(1) C(2) C(7) -109.8(4) yes
S(2) Ru(1) C(2) C(8) 136.8(4) yes
S(2) Ru(1) C(3) C(2) -170.7(2) yes
S(2) Ru(1) C(3) C(4) -38.9(3) yes
S(2) Ru(1) C(3) C(9) 75.2(4) yes
S(2) Ru(1) C(4) C(3) 149.6(2) yes
S(2) Ru(1) C(4) C(5) -83.1(2) yes
S(2) Ru(1) C(4) C(10) 34.1(4) yes
S(2) Ru(1) C(5) C(4) 98.9(2) yes
S(2) Ru(1) C(5) C(6) -126.1(2) yes
S(2) Ru(1) C(5) C(11) -12.5(4) yes
S(2) Ru(1) C(6) C(5) 59.5(2) yes
S(2) Ru(1) C(6) C(7) -167.6(2) yes
S(2) Ru(1) C(6) C(12) -57.1(4) yes
S(2) Ru(1) C(7) C(2) 148.6(2) yes
S(2) Ru(1) C(7) C(6) 20.9(3) yes
S(2) Ru(1) C(7) C(13) -95.4(4) yes
S(2) Ni(1) S(1) C(14) 162.5(1) yes
S(2) Ni(1) N(1) C(15) -27.0(8) yes
S(2) Ni(1) N(1) C(16) 91.5(7) yes
S(2) Ni(1) N(1) C(17) -143.0(6) yes
S(2) Ni(1) N(2) C(19) 132.3(3) yes
S(2) Ni(1) N(2) C(20) -104.6(3) yes
S(2) Ni(1) N(2) C(21) 15.2(3) yes
S(2) C(22) C(21) N(2) 61.1(4) yes
F(1) C(23) S(3) O(2) -61.0(4) yes
F(1) C(23) S(3) O(3) 58.5(4) yes
F(1) C(23) S(3) O(4) -180.0(3) yes
F(2) C(23) S(3) O(2) 58.1(4) yes
F(2) C(23) S(3) O(3) 177.6(4) yes
F(2) C(23) S(3) O(4) -60.9(4) yes
F(3) C(23) S(3) O(2) 178.0(4) yes
F(3) C(23) S(3) O(3) -62.6(4) yes
F(3) C(23) S(3) O(4) 59.0(4) yes
F(4) C(24) S(4) O(5) 56.8(4) yes
F(4) C(24) S(4) O(6) 175.3(4) yes
F(4) C(24) S(4) O(7) -63.0(4) yes
F(5) C(24) S(4) O(5) -64.6(4) yes
F(5) C(24) S(4) O(6) 53.8(4) yes
F(5) C(24) S(4) O(7) 175.6(4) yes
F(6) C(24) S(4) O(5) 175.4(3) yes
F(6) C(24) S(4) O(6) -66.1(4) yes
F(6) C(24) S(4) O(7) 55.7(4) yes
O(1) C(1) Ru(1) C(2) 51(9) yes
O(1) C(1) Ru(1) C(3) 15(9) yes
O(1) C(1) Ru(1) C(4) -14(9) yes
O(1) C(1) Ru(1) C(5) -16(10) yes
O(1) C(1) Ru(1) C(6) 77(9) yes
O(1) C(1) Ru(1) C(7) 79(9) yes
N(1) Ni(1) S(1) C(14) -15.4(2) yes
N(1) Ni(1) S(2) C(22) -151.1(7) yes
N(1) Ni(1) N(2) C(19) -50.1(3) yes
N(1) Ni(1) N(2) C(20) 73.0(4) yes
N(1) Ni(1) N(2) C(21) -167.1(3) yes
N(1) C(17) C(18) C(19) 66.3(5) yes
N(2) Ni(1) S(1) C(14) 154.3(7) yes
N(2) Ni(1) S(2) C(22) 14.4(2) yes
N(2) Ni(1) N(1) C(15) 167.7(3) yes
N(2) Ni(1) N(1) C(16) -73.8(3) yes
N(2) Ni(1) N(1) C(17) 51.7(3) yes
N(2) C(19) C(18) C(17) -66.0(5) yes
C(1) Ru(1) S(1) C(14) -46.9(2) yes
C(1) Ru(1) S(2) C(22) 45.6(2) yes
C(1) Ru(1) C(2) C(3) -88.0(2) yes
C(1) Ru(1) C(2) C(7) 137.7(3) yes
C(1) Ru(1) C(2) C(8) 24.4(4) yes
C(1) Ru(1) C(3) C(2) 94.7(3) yes
C(1) Ru(1) C(3) C(4) -133.5(3) yes
C(1) Ru(1) C(3) C(9) -19.4(4) yes
C(1) Ru(1) C(4) C(3) 54.5(3) yes
C(1) Ru(1) C(4) C(5) -178.1(2) yes
C(1) Ru(1) C(4) C(10) -61.0(4) yes
C(1) Ru(1) C(5) C(4) 3.8(5) yes
C(1) Ru(1) C(5) C(6) 138.8(4) yes
C(1) Ru(1) C(5) C(11) -107.6(5) yes
C(1) Ru(1) C(6) C(5) -130.5(4) yes
C(1) Ru(1) C(6) C(7) 2.5(5) yes
C(1) Ru(1) C(6) C(12) 113.0(5) yes
C(1) Ru(1) C(7) C(2) -51.2(3) yes
C(1) Ru(1) C(7) C(6) -178.9(2) yes
C(1) Ru(1) C(7) C(13) 64.7(4) yes
C(2) Ru(1) S(1) C(14) 51.0(2) yes
C(2) Ru(1) S(2) C(22) -67.3(4) yes
C(2) Ru(1) C(3) C(4) 131.9(4) yes
C(2) Ru(1) C(3) C(9) -114.1(5) yes
C(2) Ru(1) C(4) C(3) -28.8(2) yes
C(2) Ru(1) C(4) C(5) 98.5(3) yes
C(2) Ru(1) C(4) C(10) -144.3(4) yes
C(2) Ru(1) C(5) C(4) -69.0(3) yes
C(2) Ru(1) C(5) C(6) 66.1(2) yes
C(2) Ru(1) C(5) C(11) 179.6(4) yes
C(2) Ru(1) C(6) C(5) -101.5(3) yes
C(2) Ru(1) C(6) C(7) 31.5(2) yes
C(2) Ru(1) C(6) C(12) 141.9(4) yes
C(2) Ru(1) C(7) C(6) -127.7(3) yes
C(2) Ru(1) C(7) C(13) 116.0(5) yes
C(2) C(3) Ru(1) C(4) -131.9(4) yes
C(2) C(3) Ru(1) C(5) -100.3(3) yes
C(2) C(3) Ru(1) C(6) -64.9(2) yes
C(2) C(3) Ru(1) C(7) -27.8(2) yes
C(2) C(3) C(4) C(5) -4.7(6) yes
C(2) C(3) C(4) C(10) -179.2(4) yes
C(2) C(7) Ru(1) C(3) 27.6(2) yes
C(2) C(7) Ru(1) C(4) 64.2(2) yes
C(2) C(7) Ru(1) C(5) 99.9(3) yes
C(2) C(7) Ru(1) C(6) 127.7(3) yes
C(2) C(7) C(6) C(5) -5.7(6) yes
C(2) C(7) C(6) C(12) 175.0(4) yes
C(3) Ru(1) S(1) C(14) 59.2(4) yes
C(3) Ru(1) S(2) C(22) -49.5(2) yes
C(3) Ru(1) C(2) C(7) -134.3(4) yes
C(3) Ru(1) C(2) C(8) 112.3(5) yes
C(3) Ru(1) C(4) C(5) 127.3(4) yes
C(3) Ru(1) C(4) C(10) -115.5(5) yes
C(3) Ru(1) C(5) C(4) -32.0(3) yes
C(3) Ru(1) C(5) C(6) 103.0(3) yes
C(3) Ru(1) C(5) C(11) -143.4(4) yes
C(3) Ru(1) C(6) C(5) -65.1(2) yes
C(3) Ru(1) C(6) C(7) 67.9(2) yes
C(3) Ru(1) C(6) C(12) 178.4(4) yes
C(3) Ru(1) C(7) C(6) -100.1(3) yes
C(3) Ru(1) C(7) C(13) 143.6(4) yes
C(3) C(2) Ru(1) C(4) 29.4(2) yes
C(3) C(2) Ru(1) C(5) 66.9(2) yes
C(3) C(2) Ru(1) C(6) 102.8(3) yes
C(3) C(2) Ru(1) C(7) 134.3(4) yes
C(3) C(2) C(7) C(6) 9.5(6) yes
C(3) C(2) C(7) C(13) -175.3(4) yes
C(3) C(4) Ru(1) C(5) -127.3(4) yes
C(3) C(4) Ru(1) C(6) -100.7(3) yes
C(3) C(4) Ru(1) C(7) -64.8(3) yes
C(3) C(4) C(5) C(6) 8.6(6) yes
C(3) C(4) C(5) C(11) -174.8(4) yes
C(4) Ru(1) S(1) C(14) 152.4(3) yes
C(4) Ru(1) S(2) C(22) -71.9(2) yes
C(4) Ru(1) C(2) C(7) -104.8(3) yes
C(4) Ru(1) C(2) C(8) 141.8(5) yes
C(4) Ru(1) C(3) C(9) 114.0(5) yes
C(4) Ru(1) C(5) C(6) 135.0(4) yes
C(4) Ru(1) C(5) C(11) -111.4(5) yes
C(4) Ru(1) C(6) C(5) -27.5(2) yes
C(4) Ru(1) C(6) C(7) 105.4(3) yes
C(4) Ru(1) C(6) C(12) -144.1(4) yes
C(4) Ru(1) C(7) C(6) -63.5(2) yes
C(4) Ru(1) C(7) C(13) -179.8(4) yes
C(4) C(3) Ru(1) C(5) 31.6(2) yes
C(4) C(3) Ru(1) C(6) 67.0(3) yes
C(4) C(3) Ru(1) C(7) 104.1(3) yes
C(4) C(3) C(2) C(7) -4.3(6) yes
C(4) C(3) C(2) C(8) 175.3(4) yes
C(4) C(5) Ru(1) C(6) -135.0(4) yes
C(4) C(5) Ru(1) C(7) -106.3(3) yes
C(4) C(5) C(6) C(7) -3.4(6) yes
C(4) C(5) C(6) C(12) 175.9(4) yes
C(5) Ru(1) S(1) C(14) 139.6(2) yes
C(5) Ru(1) S(2) C(22) -108.2(2) yes
C(5) Ru(1) C(2) C(7) -67.3(2) yes
C(5) Ru(1) C(2) C(8) 179.3(5) yes
C(5) Ru(1) C(3) C(9) 145.6(4) yes
C(5) Ru(1) C(4) C(10) 117.2(5) yes
C(5) Ru(1) C(6) C(7) 133.0(4) yes
C(5) Ru(1) C(6) C(12) -116.6(5) yes
C(5) Ru(1) C(7) C(6) -27.8(2) yes
C(5) Ru(1) C(7) C(13) -144.2(4) yes
C(5) C(4) Ru(1) C(6) 26.7(2) yes
C(5) C(4) Ru(1) C(7) 62.6(3) yes
C(5) C(4) C(3) C(9) 176.1(4) yes
C(5) C(6) Ru(1) C(7) -133.0(4) yes
C(5) C(6) C(7) C(13) 179.2(4) yes
C(6) Ru(1) S(1) C(14) 110.9(2) yes
C(6) Ru(1) S(2) C(22) -138.2(2) yes
C(6) Ru(1) C(2) C(7) -31.5(2) yes
C(6) Ru(1) C(2) C(8) -144.9(5) yes
C(6) Ru(1) C(3) C(9) -179.0(4) yes
C(6) Ru(1) C(4) C(10) 143.8(4) yes
C(6) Ru(1) C(5) C(11) 113.6(5) yes
C(6) Ru(1) C(7) C(13) -116.4(5) yes
C(6) C(5) Ru(1) C(7) 28.8(2) yes
C(6) C(5) C(4) C(10) -176.9(4) yes
C(6) C(7) C(2) C(8) -170.1(4) yes
C(7) Ru(1) S(1) C(14) 74.3(2) yes
C(7) Ru(1) S(2) C(22) -151.3(3) yes
C(7) Ru(1) C(2) C(8) -113.4(5) yes
C(7) Ru(1) C(3) C(9) -141.9(4) yes
C(7) Ru(1) C(4) C(10) 179.7(4) yes
C(7) Ru(1) C(5) C(11) 142.3(4) yes
C(7) Ru(1) C(6) C(12) 110.5(5) yes
C(7) C(2) C(3) C(9) 174.8(4) yes
C(7) C(6) C(5) C(11) 179.9(4) yes
C(8) C(2) C(3) C(9) -5.5(6) yes
C(8) C(2) C(7) C(13) 5.0(6) yes
C(9) C(3) C(4) C(10) 1.7(6) yes
C(10) C(4) C(5) C(11) -0.3(6) yes
C(11) C(5) C(6) C(12) -0.7(6) yes
C(12) C(6) C(7) C(13) -0.2(6) yes
C(14) C(15) N(1) C(16) -77.5(4) yes
C(14) C(15) N(1) C(17) 164.8(3) yes
C(15) N(1) C(17) C(18) -178.7(4) yes
C(16) N(1) C(17) C(18) 67.1(5) yes
C(18) C(19) N(2) C(20) -67.8(5) yes
C(18) C(19) N(2) C(21) 176.8(4) yes
C(19) N(2) C(21) C(22) -165.9(4) yes
C(20) N(2) C(21) C(22) 77.2(5) yes
C(20) N(2) C(21) C(22) 77.2(5) yes
