#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/47/7024780.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_7024780
loop_
_publ_author_name
'Zheng, Chunbai'
'Kim, Kyoungmok'
'Matsumoto, Takahiro'
'Ogo, Seiji'
_publ_section_title
;
 The useful properties of H2O as a ligand of a hydrogenase mimic.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2218
_journal_page_last               2225
_journal_paper_doi               10.1039/b921273f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C26 H41 B2 F8 N3 Ni Ru S2'
_chemical_formula_weight         793.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Oct 1 02:41:41 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.6262(21)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4619(61)
_cell_length_b                   7.8365(11)
_cell_length_c                   21.6651(36)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6063.4(17)
_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    SIR92
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37394
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6935
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.02900(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                5463
_reflns_number_total             6935
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b921273f.txt
_cod_data_source_block           '_090928NiRuBzpy'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C26 H41 B2 F8 N3 Ni Ru S2 '
_cod_database_code               7024780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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 0.638206(5) 0.14320(3) 0.295034(9) 0.01292(5) Uani 1.00 1 d
Ni(1) Ni 0.615220(8) 0.11713(4) 0.14378(1) 0.01382(8) Uani 1.00 1 d
S(1) S 0.66672(2) 0.05119(8) 0.20896(3) 0.0160(1) Uani 1.00 1 d
S(2) S 0.61526(2) 0.33264(8) 0.20742(3) 0.0152(1) Uani 1.00 1 d
F(1) F 0.45090(5) -0.2549(3) 0.09588(9) 0.0426(6) Uani 1.00 1 d
F(2) F 0.48785(5) -0.4338(2) 0.16330(9) 0.0379(5) Uani 1.00 1 d
F(3) F 0.50750(7) -0.1663(3) 0.1471(1) 0.0621(7) Uani 1.00 1 d
F(4) F 0.50364(6) -0.3610(3) 0.06966(10) 0.0546(7) Uani 1.00 1 d
F(5) F 0.65879(5) 0.4766(3) 0.03816(10) 0.0470(6) Uani 1.00 1 d
F(6) F 0.69993(8) 0.4097(4) 0.12762(10) 0.0766(9) Uani 1.00 1 d
F(7) F 0.71440(6) 0.6076(3) 0.0627(1) 0.0672(8) Uani 1.00 1 d
F(8) F 0.71274(6) 0.3336(3) 0.0354(1) 0.0697(8) Uani 1.00 1 d
N(1) N 0.68508(5) 0.3198(3) 0.31456(9) 0.0142(5) Uani 1.00 1 d
N(2) N 0.62165(6) -0.0903(3) 0.09523(10) 0.0172(5) Uani 1.00 1 d
N(3) N 0.56813(6) 0.2038(3) 0.09264(10) 0.0166(5) Uani 1.00 1 d
C(1) C 0.66026(7) -0.0044(3) 0.3812(1) 0.0198(7) Uani 1.00 1 d
C(2) C 0.63518(8) -0.1126(3) 0.3408(1) 0.0215(7) Uani 1.00 1 d
C(3) C 0.59811(8) -0.0580(3) 0.3125(1) 0.0215(7) Uani 1.00 1 d
C(4) C 0.58539(7) 0.1021(4) 0.3309(1) 0.0207(7) Uani 1.00 1 d
C(5) C 0.60944(7) 0.2135(3) 0.3731(1) 0.0185(6) Uani 1.00 1 d
C(6) C 0.64773(7) 0.1635(3) 0.3943(1) 0.0181(6) Uani 1.00 1 d
C(7) C 0.69976(8) -0.0610(4) 0.4084(2) 0.0359(9) Uani 1.00 1 d
C(8) C 0.6479(1) -0.2903(4) 0.3284(2) 0.044(1) Uani 1.00 1 d
C(9) C 0.57157(9) -0.1719(4) 0.2685(1) 0.0353(9) Uani 1.00 1 d
C(10) C 0.54495(8) 0.1528(5) 0.3084(1) 0.0326(8) Uani 1.00 1 d
C(11) C 0.59414(9) 0.3787(4) 0.3938(1) 0.0289(8) Uani 1.00 1 d
C(12) C 0.67697(8) 0.2913(4) 0.4237(1) 0.0251(7) Uani 1.00 1 d
C(13) C 0.69805(7) 0.3602(3) 0.3758(1) 0.0168(6) Uani 1.00 1 d
C(14) C 0.72858(7) 0.4684(4) 0.3943(1) 0.0218(7) Uani 1.00 1 d
C(15) C 0.74614(7) 0.5394(3) 0.3496(1) 0.0218(7) Uani 1.00 1 d
C(16) C 0.73274(7) 0.4988(3) 0.2869(1) 0.0194(7) Uani 1.00 1 d
C(17) C 0.70259(7) 0.3894(3) 0.2710(1) 0.0172(6) Uani 1.00 1 d
C(18) C 0.67088(8) -0.1723(4) 0.1879(1) 0.0221(7) Uani 1.00 1 d
C(19) C 0.63614(8) -0.2279(3) 0.1420(1) 0.0208(7) Uani 1.00 1 d
C(20) C 0.65027(8) -0.0498(4) 0.0567(1) 0.0233(7) Uani 1.00 1 d
C(21) C 0.58794(8) -0.1616(4) 0.0528(1) 0.0253(7) Uani 1.00 1 d
C(22) C 0.56443(8) -0.0302(4) 0.0113(1) 0.0262(7) Uani 1.00 1 d
C(23) C 0.54353(7) 0.0845(4) 0.0486(1) 0.0217(7) Uani 1.00 1 d
C(24) C 0.57751(8) 0.3514(4) 0.0548(1) 0.0228(7) Uani 1.00 1 d
C(25) C 0.54500(7) 0.2643(3) 0.1383(1) 0.0201(7) Uani 1.00 1 d
C(26) C 0.56595(7) 0.3930(3) 0.1846(1) 0.0197(6) Uani 1.00 1 d
B(1) B 0.48731(9) -0.3071(5) 0.1184(2) 0.0268(8) Uani 1.00 1 d
B(2) B 0.69655(10) 0.4538(5) 0.0660(2) 0.0294(9) Uani 1.00 1 d
H(1) H 0.7000 -0.1312 0.4442 0.0439 Uiso 1.00 1 calc
H(2) H 0.7150 0.0383 0.4219 0.0439 Uiso 1.00 1 calc
H(3) H 0.7099 -0.1200 0.3780 0.0439 Uiso 1.00 1 calc
H(4) H 0.6471 -0.3624 0.3640 0.0532 Uiso 1.00 1 calc
H(5) H 0.6725 -0.2888 0.3210 0.0532 Uiso 1.00 1 calc
H(6) H 0.6314 -0.3385 0.2925 0.0532 Uiso 1.00 1 calc
H(7) H 0.5489 -0.1852 0.2840 0.0430 Uiso 1.00 1 calc
H(8) H 0.5826 -0.2813 0.2663 0.0430 Uiso 1.00 1 calc
H(9) H 0.5659 -0.1225 0.2279 0.0430 Uiso 1.00 1 calc
H(10) H 0.5294 0.0895 0.3306 0.0419 Uiso 1.00 1 calc
H(11) H 0.5374 0.1326 0.2647 0.0419 Uiso 1.00 1 calc
H(12) H 0.5420 0.2720 0.3165 0.0419 Uiso 1.00 1 calc
H(13) H 0.5737 0.3574 0.4134 0.0363 Uiso 1.00 1 calc
H(14) H 0.5865 0.4524 0.3585 0.0363 Uiso 1.00 1 calc
H(15) H 0.6135 0.4355 0.4234 0.0363 Uiso 1.00 1 calc
H(16) H 0.6944 0.2376 0.4573 0.0312 Uiso 1.00 1 calc
H(17) H 0.6653 0.3837 0.4413 0.0312 Uiso 1.00 1 calc
H(18) H 0.7371 0.4950 0.4381 0.0267 Uiso 1.00 1 calc
H(19) H 0.7669 0.6147 0.3617 0.0266 Uiso 1.00 1 calc
H(20) H 0.7443 0.5460 0.2544 0.0234 Uiso 1.00 1 calc
H(21) H 0.6940 0.3592 0.2274 0.0208 Uiso 1.00 1 calc
H(22) H 0.6740 -0.2425 0.2250 0.0267 Uiso 1.00 1 calc
H(23) H 0.6923 -0.1882 0.1692 0.0267 Uiso 1.00 1 calc
H(24) H 0.6172 -0.2559 0.1648 0.0255 Uiso 1.00 1 calc
H(25) H 0.6417 -0.3261 0.1197 0.0255 Uiso 1.00 1 calc
H(26) H 0.6717 0.0031 0.0828 0.0292 Uiso 1.00 1 calc
H(27) H 0.6581 -0.1504 0.0389 0.0292 Uiso 1.00 1 calc
H(28) H 0.6400 0.0280 0.0239 0.0292 Uiso 1.00 1 calc
H(29) H 0.5725 -0.2150 0.0781 0.0309 Uiso 1.00 1 calc
H(30) H 0.5957 -0.2465 0.0266 0.0309 Uiso 1.00 1 calc
H(31) H 0.5472 -0.0850 -0.0212 0.0322 Uiso 1.00 1 calc
H(32) H 0.5809 0.0401 -0.0077 0.0322 Uiso 1.00 1 calc
H(33) H 0.5302 0.0142 0.0724 0.0268 Uiso 1.00 1 calc
H(34) H 0.5258 0.1509 0.0196 0.0268 Uiso 1.00 1 calc
H(35) H 0.5557 0.4178 0.0397 0.0278 Uiso 1.00 1 calc
H(36) H 0.5873 0.3118 0.0198 0.0278 Uiso 1.00 1 calc
H(37) H 0.5959 0.4221 0.0805 0.0278 Uiso 1.00 1 calc
H(38) H 0.5385 0.1688 0.1615 0.0243 Uiso 1.00 1 calc
H(39) H 0.5224 0.3152 0.1157 0.0243 Uiso 1.00 1 calc
H(40) H 0.5551 0.3984 0.2209 0.0244 Uiso 1.00 1 calc
H(41) H 0.5641 0.5030 0.1650 0.0244 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)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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)
;
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) 73.32(2) yes
S(1) Ru(1) N(1) 84.06(5) yes
S(1) Ru(1) C(1) 110.84(7) yes
S(1) Ru(1) C(2) 98.10(7) yes
S(1) Ru(1) C(3) 108.53(7) yes
S(1) Ru(1) C(4) 139.19(7) yes
S(1) Ru(1) C(5) 176.29(7) yes
S(1) Ru(1) C(6) 142.94(7) yes
S(2) Ru(1) N(1) 84.04(6) yes
S(2) Ru(1) C(1) 173.82(8) yes
S(2) Ru(1) C(2) 148.42(8) yes
S(2) Ru(1) C(3) 115.54(8) yes
S(2) Ru(1) C(4) 100.05(7) yes
S(2) Ru(1) C(5) 107.57(7) yes
S(2) Ru(1) C(6) 135.31(8) yes
N(1) Ru(1) C(1) 91.77(9) yes
N(1) Ru(1) C(2) 126.03(9) yes
N(1) Ru(1) C(3) 158.78(9) yes
N(1) Ru(1) C(4) 136.18(9) yes
N(1) Ru(1) C(5) 99.59(9) yes
N(1) Ru(1) C(6) 78.03(9) yes
C(1) Ru(1) C(2) 37.0(1) yes
C(1) Ru(1) C(3) 68.0(1) yes
C(1) Ru(1) C(4) 79.83(9) yes
C(1) Ru(1) C(5) 68.58(9) yes
C(1) Ru(1) C(6) 38.9(1) yes
C(2) Ru(1) C(3) 37.3(1) yes
C(2) Ru(1) C(4) 66.23(10) yes
C(2) Ru(1) C(5) 79.26(9) yes
C(2) Ru(1) C(6) 68.4(1) yes
C(3) Ru(1) C(4) 37.06(10) yes
C(3) Ru(1) C(5) 67.80(10) yes
C(3) Ru(1) C(6) 81.93(10) yes
C(4) Ru(1) C(5) 37.31(10) yes
C(4) Ru(1) C(6) 68.58(10) yes
C(5) Ru(1) C(6) 38.40(10) yes
S(1) Ni(1) S(2) 83.27(3) yes
S(1) Ni(1) N(2) 88.32(7) yes
S(1) Ni(1) N(3) 172.00(7) yes
S(2) Ni(1) N(2) 171.55(7) yes
S(2) Ni(1) N(3) 88.73(6) yes
N(2) Ni(1) N(3) 99.67(9) yes
Ru(1) S(1) Ni(1) 88.90(2) yes
Ru(1) S(1) C(18) 123.33(9) yes
Ni(1) S(1) C(18) 99.80(9) yes
Ru(1) S(2) Ni(1) 88.67(2) yes
Ru(1) S(2) C(26) 122.39(9) yes
Ni(1) S(2) C(26) 98.88(9) yes
Ru(1) N(1) C(13) 116.4(2) yes
Ru(1) N(1) C(17) 125.7(2) yes
C(13) N(1) C(17) 117.9(2) yes
Ni(1) N(2) C(19) 107.2(2) yes
Ni(1) N(2) C(20) 107.1(2) yes
Ni(1) N(2) C(21) 117.8(2) yes
C(19) N(2) C(20) 109.8(2) yes
C(19) N(2) C(21) 106.4(2) yes
C(20) N(2) C(21) 108.5(2) yes
Ni(1) N(3) C(23) 119.1(2) yes
Ni(1) N(3) C(24) 107.8(2) yes
Ni(1) N(3) C(25) 106.3(1) yes
C(23) N(3) C(24) 107.9(2) yes
C(23) N(3) C(25) 105.9(2) yes
C(24) N(3) C(25) 109.8(2) yes
Ru(1) C(1) C(2) 73.2(2) yes
Ru(1) C(1) C(6) 67.2(1) yes
Ru(1) C(1) C(7) 130.0(2) yes
C(2) C(1) C(6) 118.6(2) yes
C(2) C(1) C(7) 120.9(3) yes
C(6) C(1) C(7) 120.5(3) yes
Ru(1) C(2) C(1) 69.8(1) yes
Ru(1) C(2) C(3) 70.8(1) yes
Ru(1) C(2) C(8) 134.5(2) yes
C(1) C(2) C(3) 121.5(2) yes
C(1) C(2) C(8) 118.8(3) yes
C(3) C(2) C(8) 119.8(3) yes
Ru(1) C(3) C(2) 71.9(1) yes
Ru(1) C(3) C(4) 71.7(1) yes
Ru(1) C(3) C(9) 132.0(2) yes
C(2) C(3) C(4) 118.5(2) yes
C(2) C(3) C(9) 121.6(3) yes
C(4) C(3) C(9) 119.7(3) yes
Ru(1) C(4) C(3) 71.2(1) yes
Ru(1) C(4) C(5) 71.0(1) yes
Ru(1) C(4) C(10) 134.6(2) yes
C(3) C(4) C(5) 121.7(2) yes
C(3) C(4) C(10) 119.6(3) yes
C(5) C(4) C(10) 118.6(2) yes
Ru(1) C(5) C(4) 71.7(1) yes
Ru(1) C(5) C(6) 66.4(1) yes
Ru(1) C(5) C(11) 133.9(2) yes
C(4) C(5) C(6) 118.0(2) yes
C(4) C(5) C(11) 119.8(2) yes
C(6) C(5) C(11) 122.2(2) yes
Ru(1) C(6) C(1) 74.0(1) yes
Ru(1) C(6) C(5) 75.2(1) yes
Ru(1) C(6) C(12) 115.9(2) yes
C(1) C(6) C(5) 120.9(2) yes
C(1) C(6) C(12) 117.7(2) yes
C(5) C(6) C(12) 120.9(2) yes
C(6) C(12) C(13) 111.2(2) yes
N(1) C(13) C(12) 117.7(2) yes
N(1) C(13) C(14) 121.7(2) yes
C(12) C(13) C(14) 120.5(2) yes
C(13) C(14) C(15) 120.0(2) yes
C(14) C(15) C(16) 118.2(2) yes
C(15) C(16) C(17) 119.6(2) yes
N(1) C(17) C(16) 122.6(2) yes
S(1) C(18) C(19) 110.0(2) yes
N(2) C(19) C(18) 111.8(2) yes
N(2) C(21) C(22) 114.2(2) yes
C(21) C(22) C(23) 111.9(2) yes
N(3) C(23) C(22) 114.2(2) yes
N(3) C(25) C(26) 111.8(2) yes
S(2) C(26) C(25) 110.1(2) yes
F(1) B(1) F(2) 109.7(2) yes
F(1) B(1) F(3) 107.8(3) yes
F(1) B(1) F(4) 110.7(3) yes
F(2) B(1) F(3) 108.6(3) yes
F(2) B(1) F(4) 111.7(3) yes
F(3) B(1) F(4) 108.2(3) yes
F(5) B(2) F(6) 110.0(3) yes
F(5) B(2) F(7) 107.5(3) yes
F(5) B(2) F(8) 111.5(3) yes
F(6) B(2) F(7) 108.8(3) yes
F(6) B(2) F(8) 110.0(3) yes
F(7) B(2) F(8) 109.0(3) 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) 2.4206(6) yes
Ru(1) S(2) 2.4222(6) yes
Ru(1) N(1) 2.173(2) yes
Ru(1) C(1) 2.205(3) yes
Ru(1) C(2) 2.249(3) yes
Ru(1) C(3) 2.234(3) yes
Ru(1) C(4) 2.240(2) yes
Ru(1) C(5) 2.232(2) yes
Ru(1) C(6) 2.114(2) yes
Ni(1) S(1) 2.1721(7) yes
Ni(1) S(2) 2.1799(7) yes
Ni(1) N(2) 1.976(2) yes
Ni(1) N(3) 1.967(2) yes
S(1) C(18) 1.824(3) yes
S(2) C(26) 1.828(3) yes
F(1) B(1) 1.381(4) yes
F(2) B(1) 1.388(4) yes
F(3) B(1) 1.401(4) yes
F(4) B(1) 1.379(4) yes
F(5) B(2) 1.399(4) yes
F(6) B(2) 1.361(4) yes
F(7) B(2) 1.378(4) yes
F(8) B(2) 1.353(4) yes
N(1) C(13) 1.353(3) yes
N(1) C(17) 1.356(3) yes
N(2) C(19) 1.501(3) yes
N(2) C(20) 1.496(3) yes
N(2) C(21) 1.488(3) yes
N(3) C(23) 1.498(3) yes
N(3) C(24) 1.497(3) yes
N(3) C(25) 1.500(3) yes
C(1) C(2) 1.414(4) yes
C(1) C(6) 1.440(4) yes
C(1) C(7) 1.509(4) yes
C(2) C(3) 1.432(4) yes
C(2) C(8) 1.508(4) yes
C(3) C(4) 1.422(4) yes
C(3) C(9) 1.507(4) yes
C(4) C(5) 1.430(4) yes
C(4) C(10) 1.510(4) yes
C(5) C(6) 1.434(4) yes
C(5) C(11) 1.513(4) yes
C(6) C(12) 1.508(4) yes
C(12) C(13) 1.511(4) yes
C(13) C(14) 1.393(4) yes
C(14) C(15) 1.382(4) yes
C(15) C(16) 1.384(4) yes
C(16) C(17) 1.382(4) yes
C(18) C(19) 1.508(4) yes
C(21) C(22) 1.513(4) yes
C(22) C(23) 1.513(4) yes
C(25) C(26) 1.516(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) C(22) 3.190(4) 3_655
F(1) C(9) 3.271(3) 2_655
F(1) C(24) 3.307(3) 3_655
F(1) C(3) 3.307(3) 2_655
F(1) C(11) 3.338(4) 2_645
F(1) C(23) 3.447(3) 3_655
F(1) C(4) 3.597(3) 2_655
F(2) C(26) 3.104(3) 1_545
F(2) C(25) 3.269(3) 1_545
F(2) C(11) 3.337(4) 2_645
F(2) C(9) 3.519(3) 2_655
F(2) C(10) 3.549(4) 2_645
F(3) C(9) 3.146(4) .
F(3) C(23) 3.358(3) .
F(3) C(10) 3.403(4) 2_655
F(4) C(25) 3.493(3) 1_545
F(4) C(23) 3.528(4) 3_655
F(4) C(21) 3.532(4) .
F(4) C(24) 3.576(3) 1_545
F(4) C(26) 3.578(3) 1_545
F(4) C(24) 3.579(4) 3_655
F(5) C(24) 3.210(3) .
F(5) C(12) 3.249(3) 4_564
F(5) C(19) 3.443(3) 1_565
F(6) C(17) 3.092(3) .
F(6) C(15) 3.484(4) 6_645
F(6) C(16) 3.488(4) .
F(7) C(12) 3.146(4) 4_564
F(7) C(7) 3.338(4) 6_655
F(7) C(14) 3.522(4) 6_655
F(7) C(20) 3.546(4) 1_565
F(8) C(7) 3.283(4) 6_655
F(8) C(7) 3.439(4) 4_554
F(8) C(15) 3.503(4) 6_645
F(8) C(14) 3.578(4) 4_564
N(1) C(8) 3.381(4) 1_565
C(8) C(13) 3.339(4) 1_545
C(8) C(14) 3.547(5) 1_545
C(8) C(17) 3.582(4) 1_545
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) 38.73(2) yes
Ru(1) S(1) Ni(1) N(2) -140.41(6) yes
Ru(1) S(1) Ni(1) N(3) 36.7(5) yes
Ru(1) S(1) C(18) C(19) 88.0(2) yes
Ru(1) S(2) Ni(1) S(1) -38.71(2) yes
Ru(1) S(2) Ni(1) N(2) -32.9(4) yes
Ru(1) S(2) Ni(1) N(3) 141.02(6) yes
Ru(1) S(2) C(26) C(25) -88.2(2) yes
Ru(1) N(1) C(13) C(12) -4.9(3) yes
Ru(1) N(1) C(13) C(14) 178.3(2) yes
Ru(1) N(1) C(17) C(16) -178.8(2) yes
Ru(1) C(1) C(2) C(3) -50.5(2) yes
Ru(1) C(1) C(2) C(8) 130.5(2) yes
Ru(1) C(1) C(6) C(5) 61.2(2) yes
Ru(1) C(1) C(6) C(12) -111.3(2) yes
Ru(1) C(2) C(1) C(6) 51.2(2) yes
Ru(1) C(2) C(1) C(7) -126.9(2) yes
Ru(1) C(2) C(3) C(4) -56.4(2) yes
Ru(1) C(2) C(3) C(9) 128.8(2) yes
Ru(1) C(3) C(2) C(1) 50.1(2) yes
Ru(1) C(3) C(2) C(8) -131.0(2) yes
Ru(1) C(3) C(4) C(5) -52.2(2) yes
Ru(1) C(3) C(4) C(10) 131.3(2) yes
Ru(1) C(4) C(3) C(2) 56.6(2) yes
Ru(1) C(4) C(3) C(9) -128.5(2) yes
Ru(1) C(4) C(5) C(6) -49.1(2) yes
Ru(1) C(4) C(5) C(11) 130.7(2) yes
Ru(1) C(5) C(4) C(3) 52.3(2) yes
Ru(1) C(5) C(4) C(10) -131.2(2) yes
Ru(1) C(5) C(6) C(1) -60.6(2) yes
Ru(1) C(5) C(6) C(12) 111.7(2) yes
Ru(1) C(6) C(1) C(2) -54.0(2) yes
Ru(1) C(6) C(1) C(7) 124.1(2) yes
Ru(1) C(6) C(5) C(4) 51.5(2) yes
Ru(1) C(6) C(5) C(11) -128.3(2) yes
Ru(1) C(6) C(12) C(13) -9.0(3) yes
Ni(1) S(1) Ru(1) S(2) -35.72(2) yes
Ni(1) S(1) Ru(1) N(1) -121.26(6) yes
Ni(1) S(1) Ru(1) C(1) 149.11(8) yes
Ni(1) S(1) Ru(1) C(2) 113.11(8) yes
Ni(1) S(1) Ru(1) C(3) 76.26(8) yes
Ni(1) S(1) Ru(1) C(4) 50.4(1) yes
Ni(1) S(1) Ru(1) C(5) 68(1) yes
Ni(1) S(1) Ru(1) C(6) 177.7(1) yes
Ni(1) S(1) C(18) C(19) -7.2(2) yes
Ni(1) S(2) Ru(1) S(1) 35.57(2) yes
Ni(1) S(2) Ru(1) N(1) 121.14(5) yes
Ni(1) S(2) Ru(1) C(1) 168.7(6) yes
Ni(1) S(2) Ru(1) C(2) -42.5(1) yes
Ni(1) S(2) Ru(1) C(3) -67.40(8) yes
Ni(1) S(2) Ru(1) C(4) -102.96(7) yes
Ni(1) S(2) Ru(1) C(5) -140.66(7) yes
Ni(1) S(2) Ru(1) C(6) -172.57(10) yes
Ni(1) S(2) C(26) C(25) 5.9(2) yes
Ni(1) N(2) C(19) C(18) -53.8(2) yes
Ni(1) N(2) C(21) C(22) 47.1(3) yes
Ni(1) N(3) C(23) C(22) -43.4(3) yes
Ni(1) N(3) C(25) C(26) 54.8(2) yes
S(1) Ru(1) S(2) C(26) 135.3(1) yes
S(1) Ru(1) N(1) C(13) -147.6(2) yes
S(1) Ru(1) N(1) C(17) 31.2(2) yes
S(1) Ru(1) C(1) C(2) -75.2(1) yes
S(1) Ru(1) C(1) C(6) 152.7(1) yes
S(1) Ru(1) C(1) C(7) 41.3(3) yes
S(1) Ru(1) C(2) C(1) 114.1(1) yes
S(1) Ru(1) C(2) C(3) -110.1(1) yes
S(1) Ru(1) C(2) C(8) 3.2(3) yes
S(1) Ru(1) C(3) C(2) 78.8(1) yes
S(1) Ru(1) C(3) C(4) -151.7(1) yes
S(1) Ru(1) C(3) C(9) -37.9(3) yes
S(1) Ru(1) C(4) C(3) 43.4(2) yes
S(1) Ru(1) C(4) C(5) 178.1(1) yes
S(1) Ru(1) C(4) C(10) -70.1(3) yes
S(1) Ru(1) C(5) C(4) -19(1) yes
S(1) Ru(1) C(5) C(6) 113(1) yes
S(1) Ru(1) C(5) C(11) -133.9(10) yes
S(1) Ru(1) C(6) C(1) -45.4(2) yes
S(1) Ru(1) C(6) C(5) -174.4(1) yes
S(1) Ru(1) C(6) C(12) 68.1(2) yes
S(1) Ni(1) S(2) C(26) -161.30(9) yes
S(1) Ni(1) N(2) C(19) 39.1(1) yes
S(1) Ni(1) N(2) C(20) -78.7(2) yes
S(1) Ni(1) N(2) C(21) 158.8(2) yes
S(1) Ni(1) N(3) C(23) -158.0(4) yes
S(1) Ni(1) N(3) C(24) 78.9(5) yes
S(1) Ni(1) N(3) C(25) -38.8(5) yes
S(1) C(18) C(19) N(2) 38.4(2) yes
S(2) Ru(1) S(1) C(18) -136.7(1) yes
S(2) Ru(1) N(1) C(13) 138.6(2) yes
S(2) Ru(1) N(1) C(17) -42.6(2) yes
S(2) Ru(1) C(1) C(2) 153.2(6) yes
S(2) Ru(1) C(1) C(6) 21.1(7) yes
S(2) Ru(1) C(1) C(7) -90.3(7) yes
S(2) Ru(1) C(2) C(1) -174.7(1) yes
S(2) Ru(1) C(2) C(3) -38.8(2) yes
S(2) Ru(1) C(2) C(8) 74.4(4) yes
S(2) Ru(1) C(3) C(2) 158.7(1) yes
S(2) Ru(1) C(3) C(4) -71.8(2) yes
S(2) Ru(1) C(3) C(9) 42.0(3) yes
S(2) Ru(1) C(4) C(3) 119.5(1) yes
S(2) Ru(1) C(4) C(5) -105.9(1) yes
S(2) Ru(1) C(4) C(10) 6.0(3) yes
S(2) Ru(1) C(5) C(4) 83.5(1) yes
S(2) Ru(1) C(5) C(6) -143.2(1) yes
S(2) Ru(1) C(5) C(11) -30.6(3) yes
S(2) Ru(1) C(6) C(1) -176.8(1) yes
S(2) Ru(1) C(6) C(5) 54.2(2) yes
S(2) Ru(1) C(6) C(12) -63.4(2) yes
S(2) Ni(1) S(1) C(18) 162.39(9) yes
S(2) Ni(1) N(2) C(19) 33.2(5) yes
S(2) Ni(1) N(2) C(20) -84.5(5) yes
S(2) Ni(1) N(2) C(21) 153.0(4) yes
S(2) Ni(1) N(3) C(23) -160.0(2) yes
S(2) Ni(1) N(3) C(24) 76.9(2) yes
S(2) Ni(1) N(3) C(25) -40.8(1) yes
S(2) C(26) C(25) N(3) -38.3(3) yes
N(1) Ru(1) S(1) C(18) 137.7(1) yes
N(1) Ru(1) S(2) C(26) -139.2(1) yes
N(1) Ru(1) C(1) C(2) -159.6(1) yes
N(1) Ru(1) C(1) C(6) 68.3(1) yes
N(1) Ru(1) C(1) C(7) -43.1(3) yes
N(1) Ru(1) C(2) C(1) 25.6(2) yes
N(1) Ru(1) C(2) C(3) 161.4(1) yes
N(1) Ru(1) C(2) C(8) -85.3(3) yes
N(1) Ru(1) C(3) C(2) -45.4(3) yes
N(1) Ru(1) C(3) C(4) 84.1(3) yes
N(1) Ru(1) C(3) C(9) -162.1(2) yes
N(1) Ru(1) C(4) C(3) -148.7(2) yes
N(1) Ru(1) C(4) C(5) -14.0(2) yes
N(1) Ru(1) C(4) C(10) 97.8(3) yes
N(1) Ru(1) C(5) C(4) 170.2(1) yes
N(1) Ru(1) C(5) C(6) -56.5(2) yes
N(1) Ru(1) C(5) C(11) 56.2(3) yes
N(1) Ru(1) C(6) C(1) -108.3(1) yes
N(1) Ru(1) C(6) C(5) 122.8(2) yes
N(1) Ru(1) C(6) C(12) 5.2(2) yes
N(1) C(13) C(12) C(6) 9.0(3) yes
N(1) C(13) C(14) C(15) 0.9(4) yes
N(1) C(17) C(16) C(15) 0.4(4) yes
N(2) Ni(1) S(1) C(18) -16.7(1) yes
N(2) Ni(1) S(2) C(26) -155.4(4) yes
N(2) Ni(1) N(3) C(23) 19.1(2) yes
N(2) Ni(1) N(3) C(24) -104.0(2) yes
N(2) Ni(1) N(3) C(25) 138.3(2) yes
N(2) C(21) C(22) C(23) -71.8(3) yes
N(3) Ni(1) S(1) C(18) 160.4(5) yes
N(3) Ni(1) S(2) C(26) 18.4(1) yes
N(3) Ni(1) N(2) C(19) -140.5(2) yes
N(3) Ni(1) N(2) C(20) 101.7(2) yes
N(3) Ni(1) N(2) C(21) -20.8(2) yes
N(3) C(23) C(22) C(21) 69.2(3) yes
C(1) Ru(1) S(1) C(18) 48.1(1) yes
C(1) Ru(1) S(2) C(26) -91.7(6) yes
C(1) Ru(1) N(1) C(13) -36.8(2) yes
C(1) Ru(1) N(1) C(17) 142.0(2) yes
C(1) Ru(1) C(2) C(3) 135.8(2) yes
C(1) Ru(1) C(2) C(8) -110.9(4) yes
C(1) Ru(1) C(3) C(2) -26.9(1) yes
C(1) Ru(1) C(3) C(4) 102.6(2) yes
C(1) Ru(1) C(3) C(9) -143.5(3) yes
C(1) Ru(1) C(4) C(3) -66.8(2) yes
C(1) Ru(1) C(4) C(5) 67.9(2) yes
C(1) Ru(1) C(4) C(10) 179.7(3) yes
C(1) Ru(1) C(5) C(4) -101.6(2) yes
C(1) Ru(1) C(5) C(6) 31.6(2) yes
C(1) Ru(1) C(5) C(11) 144.3(3) yes
C(1) Ru(1) C(6) C(5) -128.9(2) yes
C(1) Ru(1) C(6) C(12) 113.5(3) yes
C(1) C(2) Ru(1) C(3) -135.8(2) yes
C(1) C(2) Ru(1) C(4) -105.3(2) yes
C(1) C(2) Ru(1) C(5) -68.5(2) yes
C(1) C(2) Ru(1) C(6) -30.1(1) yes
C(1) C(2) C(3) C(4) -6.4(4) yes
C(1) C(2) C(3) C(9) 178.8(2) yes
C(1) C(6) Ru(1) C(2) 28.7(1) yes
C(1) C(6) Ru(1) C(3) 64.8(2) yes
C(1) C(6) Ru(1) C(4) 100.6(2) yes
C(1) C(6) Ru(1) C(5) 128.9(2) yes
C(1) C(6) C(5) C(4) -9.1(3) yes
C(1) C(6) C(5) C(11) 171.1(2) yes
C(1) C(6) C(12) C(13) 75.8(3) yes
C(2) Ru(1) S(1) C(18) 12.1(1) yes
C(2) Ru(1) S(2) C(26) 57.2(2) yes
C(2) Ru(1) N(1) C(13) -51.9(2) yes
C(2) Ru(1) N(1) C(17) 126.9(2) yes
C(2) Ru(1) C(1) C(6) -132.1(2) yes
C(2) Ru(1) C(1) C(7) 116.5(3) yes
C(2) Ru(1) C(3) C(4) 129.5(2) yes
C(2) Ru(1) C(3) C(9) -116.6(3) yes
C(2) Ru(1) C(4) C(3) -30.7(2) yes
C(2) Ru(1) C(4) C(5) 104.0(2) yes
C(2) Ru(1) C(4) C(10) -144.2(3) yes
C(2) Ru(1) C(5) C(4) -64.7(2) yes
C(2) Ru(1) C(5) C(6) 68.6(2) yes
C(2) Ru(1) C(5) C(11) -178.7(3) yes
C(2) Ru(1) C(6) C(5) -100.2(2) yes
C(2) Ru(1) C(6) C(12) 142.2(2) yes
C(2) C(1) Ru(1) C(3) 27.1(1) yes
C(2) C(1) Ru(1) C(4) 63.7(2) yes
C(2) C(1) Ru(1) C(5) 100.8(2) yes
C(2) C(1) Ru(1) C(6) 132.1(2) yes
C(2) C(1) C(6) C(5) 7.2(3) yes
C(2) C(1) C(6) C(12) -165.3(2) yes
C(2) C(3) Ru(1) C(4) -129.5(2) yes
C(2) C(3) Ru(1) C(5) -101.8(2) yes
C(2) C(3) Ru(1) C(6) -64.6(2) yes
C(2) C(3) C(4) C(5) 4.4(4) yes
C(2) C(3) C(4) C(10) -172.1(2) yes
C(3) Ru(1) S(1) C(18) -24.8(1) yes
C(3) Ru(1) S(2) C(26) 32.3(1) yes
C(3) Ru(1) N(1) C(13) -19.6(3) yes
C(3) Ru(1) N(1) C(17) 159.1(2) yes
C(3) Ru(1) C(1) C(6) -105.0(2) yes
C(3) Ru(1) C(1) C(7) 143.6(3) yes
C(3) Ru(1) C(2) C(8) 113.2(4) yes
C(3) Ru(1) C(4) C(5) 134.7(2) yes
C(3) Ru(1) C(4) C(10) -113.5(4) yes
C(3) Ru(1) C(5) C(4) -27.6(2) yes
C(3) Ru(1) C(5) C(6) 105.7(2) yes
C(3) Ru(1) C(5) C(11) -141.6(3) yes
C(3) Ru(1) C(6) C(5) -64.2(2) yes
C(3) Ru(1) C(6) C(12) 178.2(2) yes
C(3) C(2) Ru(1) C(4) 30.5(1) yes
C(3) C(2) Ru(1) C(5) 67.3(2) yes
C(3) C(2) Ru(1) C(6) 105.8(2) yes
C(3) C(2) C(1) C(6) 0.7(4) yes
C(3) C(2) C(1) C(7) -177.4(2) yes
C(3) C(4) Ru(1) C(5) -134.7(2) yes
C(3) C(4) Ru(1) C(6) -105.6(2) yes
C(3) C(4) C(5) C(6) 3.2(3) yes
C(3) C(4) C(5) C(11) -177.0(2) yes
C(4) Ru(1) S(1) C(18) -50.6(2) yes
C(4) Ru(1) S(2) C(26) -3.3(1) yes
C(4) Ru(1) N(1) C(13) 40.3(2) yes
C(4) Ru(1) N(1) C(17) -140.9(2) yes
C(4) Ru(1) C(1) C(6) -68.4(1) yes
C(4) Ru(1) C(1) C(7) -179.8(3) yes
C(4) Ru(1) C(2) C(8) 143.8(4) yes
C(4) Ru(1) C(3) C(9) 113.9(3) yes
C(4) Ru(1) C(5) C(6) 133.3(2) yes
C(4) Ru(1) C(5) C(11) -114.0(3) yes
C(4) Ru(1) C(6) C(5) -28.3(1) yes
C(4) Ru(1) C(6) C(12) -145.9(2) yes
C(4) C(3) Ru(1) C(5) 27.7(2) yes
C(4) C(3) Ru(1) C(6) 64.9(2) yes
C(4) C(3) C(2) C(8) 172.6(2) yes
C(4) C(5) Ru(1) C(6) -133.3(2) yes
C(4) C(5) C(6) C(12) 163.2(2) yes
C(5) Ru(1) S(1) C(18) -32(1) yes
C(5) Ru(1) S(2) C(26) -41.0(1) yes
C(5) Ru(1) N(1) C(13) 31.8(2) yes
C(5) Ru(1) N(1) C(17) -149.5(2) yes
C(5) Ru(1) C(1) C(6) -31.3(1) yes
C(5) Ru(1) C(1) C(7) -142.7(3) yes
C(5) Ru(1) C(2) C(8) -179.5(3) yes
C(5) Ru(1) C(3) C(9) 141.6(3) yes
C(5) Ru(1) C(4) C(10) 111.8(3) yes
C(5) Ru(1) C(6) C(12) -117.6(3) yes
C(5) C(4) Ru(1) C(6) 29.1(2) yes
C(5) C(4) C(3) C(9) 179.3(2) yes
C(5) C(6) C(1) C(7) -174.7(2) yes
C(5) C(6) C(12) C(13) -96.8(3) yes
C(6) Ru(1) S(1) C(18) 76.7(2) yes
C(6) Ru(1) S(2) C(26) -72.9(1) yes
C(6) Ru(1) N(1) C(13) -0.2(2) yes
C(6) Ru(1) N(1) C(17) 178.6(2) yes
C(6) Ru(1) C(1) C(7) -111.4(3) yes
C(6) Ru(1) C(2) C(8) -141.0(3) yes
C(6) Ru(1) C(3) C(9) 178.7(3) yes
C(6) Ru(1) C(4) C(10) 140.9(3) yes
C(6) Ru(1) C(5) C(11) 112.7(3) yes
C(6) C(1) C(2) C(8) -178.3(2) yes
C(6) C(5) C(4) C(10) 179.7(2) yes
C(6) C(12) C(13) C(14) -174.2(2) yes
C(7) C(1) C(2) C(8) 3.6(4) yes
C(7) C(1) C(6) C(12) 12.8(3) yes
C(8) C(2) C(3) C(9) -2.2(4) yes
C(9) C(3) C(4) C(10) 2.8(4) yes
C(10) C(4) C(5) C(11) -0.5(3) yes
C(11) C(5) C(6) C(12) -16.6(3) yes
C(12) C(13) N(1) C(17) 176.2(2) yes
C(12) C(13) C(14) C(15) -175.8(3) yes
C(13) N(1) C(17) C(16) -0.1(4) yes
C(13) C(14) C(15) C(16) -0.5(4) yes
C(14) C(13) N(1) C(17) -0.6(4) yes
C(14) C(15) C(16) C(17) -0.1(4) yes
C(18) C(19) N(2) C(20) 62.2(3) yes
C(18) C(19) N(2) C(21) 179.4(2) yes
C(19) N(2) C(21) C(22) 167.3(2) yes
C(20) N(2) C(21) C(22) -74.6(3) yes
C(22) C(23) N(3) C(24) 79.8(3) yes
C(22) C(23) N(3) C(25) -162.8(2) yes
C(23) N(3) C(25) C(26) -177.7(2) yes
C(24) N(3) C(25) C(26) -61.5(3) yes
C(24) N(3) C(25) C(26) -61.5(3) yes
