#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180197 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/93/7109326.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_7109326
loop_
_publ_author_name
'Sigolene Canaguier'
'Vincent Fourmond'
'Carlo U. Perotto'
'Jennifer Fize'
'Jacques Pecaut'
'Marc Fontecave'
'Martin J. Field'
'Vincent Artero'
_publ_section_title
;
 Catalytic hydrogen production by a Ni-Ru mimic of NiFe hydrogenases
 involves a proton-coupled electron transfer step
;
_journal_name_full               Chem.Commun.
_journal_page_first              5004
_journal_paper_doi               10.1039/c3cc40987b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C29 H44 Cl3 N Ni O3 Ru S4'
_chemical_formula_weight         849.02
_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                 107.2379(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   46.2747(7)
_cell_length_b                   17.1931(2)
_cell_length_c                   18.3604(4)
_cell_measurement_reflns_used    20649
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3363
_cell_measurement_theta_min      3.4033
_cell_volume                     13951.5(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -46.00 50.00 0.7500 6.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 -37.0000 -90.0000 128
2 omega -5.00 94.00 0.7500 6.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 77.0000 150.0000 132
3 omega -10.00 76.25 0.7500 6.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 -116.0000 -100.0000 115
4 omega 0.00 95.25 0.7500 6.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 37.0000 90.0000 127
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54853
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.4235
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.491
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         17280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                12131
_reflns_number_total             17280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40987b.txt
_cod_data_source_block           sc140909
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109326
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
Ru1 Ru 0.075094(7) 0.966811(19) 0.11416(2) 0.01548(9) Uani 1 1 d .
Ni1 Ni 0.132729(12) 0.91800(3) 0.25759(3) 0.01643(12) Uani 1 1 d .
Cl1 Cl 0.11083(2) 0.88177(7) 0.08225(7) 0.0254(2) Uani 1 1 d .
S1 S 0.11706(2) 1.02991(6) 0.20503(7) 0.0194(2) Uani 1 1 d .
S2 S 0.18054(2) 0.94725(6) 0.27021(7) 0.0202(2) Uani 1 1 d .
S3 S 0.14218(2) 0.79840(6) 0.30301(6) 0.0185(2) Uani 1 1 d .
S4 S 0.08438(2) 0.90152(6) 0.23402(6) 0.0181(2) Uani 1 1 d .
C1 C 0.08178(9) 0.7955(2) 0.2247(3) 0.0203(9) Uani 1 1 d .
H1A H 0.0609 0.7782 0.2200 0.024 Uiso 1 1 calc R
H1B H 0.0869 0.7788 0.1784 0.024 Uiso 1 1 calc R
C2 C 0.10372(10) 0.7596(2) 0.2950(3) 0.0198(9) Uani 1 1 d .
C3 C 0.09820(11) 0.7856(3) 0.3695(3) 0.0263(10) Uani 1 1 d .
H3A H 0.1019 0.8416 0.3765 0.040 Uiso 1 1 calc R
H3B H 0.1119 0.7575 0.4124 0.040 Uiso 1 1 calc R
H3C H 0.0772 0.7744 0.3674 0.040 Uiso 1 1 calc R
C4 C 0.10299(11) 0.6715(2) 0.2894(3) 0.0246(10) Uani 1 1 d .
H4A H 0.0828 0.6527 0.2875 0.037 Uiso 1 1 calc R
H4B H 0.1180 0.6495 0.3341 0.037 Uiso 1 1 calc R
H4C H 0.1078 0.6555 0.2431 0.037 Uiso 1 1 calc R
C5 C 0.15363(9) 0.7486(2) 0.2281(3) 0.0199(9) Uani 1 1 d .
H5A H 0.1457 0.6948 0.2218 0.024 Uiso 1 1 calc R
H5B H 0.1456 0.7763 0.1790 0.024 Uiso 1 1 calc R
C6 C 0.18773(10) 0.7477(3) 0.2514(3) 0.0232(9) Uani 1 1 d .
C7 C 0.20254(11) 0.6829(3) 0.2906(3) 0.0305(11) Uani 1 1 d .
H7 H 0.1912 0.6396 0.2989 0.037 Uiso 1 1 calc R
C8 C 0.23398(12) 0.6814(3) 0.3177(4) 0.0395(14) Uani 1 1 d .
H8 H 0.2440 0.6367 0.3438 0.047 Uiso 1 1 calc R
C9 C 0.25054(11) 0.7439(3) 0.3068(4) 0.0390(13) Uani 1 1 d .
H9 H 0.2720 0.7428 0.3259 0.047 Uiso 1 1 calc R
C10 C 0.23597(11) 0.8086(3) 0.2679(3) 0.0331(12) Uani 1 1 d .
H10 H 0.2476 0.8516 0.2601 0.040 Uiso 1 1 calc R
C11 C 0.20435(10) 0.8116(3) 0.2399(3) 0.0246(10) Uani 1 1 d .
C12 C 0.19010(10) 0.8836(3) 0.1993(3) 0.0244(10) Uani 1 1 d .
H12A H 0.1716 0.8703 0.1578 0.029 Uiso 1 1 calc R
H12B H 0.2043 0.9105 0.1768 0.029 Uiso 1 1 calc R
C13 C 0.17791(10) 1.0474(3) 0.2301(3) 0.0243(10) Uani 1 1 d .
C14 C 0.17929(11) 1.1000(3) 0.2977(3) 0.0320(11) Uani 1 1 d .
H14A H 0.2000 1.1014 0.3320 0.048 Uiso 1 1 calc R
H14B H 0.1657 1.0799 0.3254 0.048 Uiso 1 1 calc R
H14C H 0.1730 1.1527 0.2794 0.048 Uiso 1 1 calc R
C15 C 0.20456(11) 1.0641(3) 0.1988(4) 0.0353(12) Uani 1 1 d .
H15A H 0.2024 1.0330 0.1528 0.053 Uiso 1 1 calc R
H15B H 0.2236 1.0506 0.2374 0.053 Uiso 1 1 calc R
H15C H 0.2047 1.1195 0.1861 0.053 Uiso 1 1 calc R
C16 C 0.14785(10) 1.0538(3) 0.1666(3) 0.0236(9) Uani 1 1 d .
H16A H 0.1478 1.0176 0.1247 0.028 Uiso 1 1 calc R
H16B H 0.1452 1.1073 0.1459 0.028 Uiso 1 1 calc R
C17 C 0.05524(10) 1.0006(3) -0.0075(3) 0.0212(9) Uani 1 1 d .
C18 C 0.05885(10) 1.0677(2) 0.0392(3) 0.0208(9) Uani 1 1 d .
C19 C 0.04592(10) 1.0701(2) 0.1014(3) 0.0202(9) Uani 1 1 d .
C20 C 0.03010(10) 1.0041(3) 0.1173(3) 0.0227(9) Uani 1 1 d .
C21 C 0.02666(9) 0.9361(3) 0.0701(3) 0.0240(10) Uani 1 1 d .
C22 C 0.03939(10) 0.9339(3) 0.0088(3) 0.0230(9) Uani 1 1 d .
C23 C 0.06850(12) 0.9995(3) -0.0741(3) 0.0349(12) Uani 1 1 d .
H23A H 0.0642 1.0491 -0.1015 0.052 Uiso 1 1 calc R
H23B H 0.0594 0.9569 -0.1088 0.052 Uiso 1 1 calc R
H23C H 0.0904 0.9918 -0.0549 0.052 Uiso 1 1 calc R
C24 C 0.07662(12) 1.1360(3) 0.0238(3) 0.0326(12) Uani 1 1 d .
H24A H 0.0923 1.1174 0.0021 0.049 Uiso 1 1 calc R
H24B H 0.0861 1.1635 0.0717 0.049 Uiso 1 1 calc R
H24C H 0.0630 1.1715 -0.0122 0.049 Uiso 1 1 calc R
C25 C 0.04988(12) 1.1431(3) 0.1499(3) 0.0348(12) Uani 1 1 d .
H25A H 0.0404 1.1355 0.1906 0.052 Uiso 1 1 calc R
H25B H 0.0403 1.1871 0.1179 0.052 Uiso 1 1 calc R
H25C H 0.0715 1.1538 0.1724 0.052 Uiso 1 1 calc R
C26 C 0.01751(12) 1.0051(3) 0.1842(3) 0.0355(12) Uani 1 1 d .
H26A H -0.0036 1.0225 0.1672 0.053 Uiso 1 1 calc R
H26B H 0.0294 1.0409 0.2232 0.053 Uiso 1 1 calc R
H26C H 0.0185 0.9527 0.2057 0.053 Uiso 1 1 calc R
C27 C 0.01003(12) 0.8658(3) 0.0873(4) 0.0405(14) Uani 1 1 d .
H27A H 0.0142 0.8604 0.1426 0.061 Uiso 1 1 calc R
H27B H 0.0169 0.8189 0.0668 0.061 Uiso 1 1 calc R
H27C H -0.0118 0.8724 0.0635 0.061 Uiso 1 1 calc R
C28 C 0.03781(13) 0.8610(3) -0.0374(3) 0.0363(13) Uani 1 1 d .
H28A H 0.0224 0.8673 -0.0869 0.054 Uiso 1 1 calc R
H28B H 0.0324 0.8170 -0.0102 0.054 Uiso 1 1 calc R
H28C H 0.0575 0.8514 -0.0453 0.054 Uiso 1 1 calc R
Ru2 Ru 0.075616(8) 0.467103(19) 0.49979(2) 0.01713(9) Uani 1 1 d .
Ni2 Ni 0.134220(12) 0.41861(3) 0.44510(3) 0.01964(13) Uani 1 1 d .
Cl2 Cl 0.11107(3) 0.38305(7) 0.58672(7) 0.0274(2) Uani 1 1 d .
S31 S 0.08594(2) 0.40104(6) 0.39531(6) 0.0202(2) Uani 1 1 d .
S32 S 0.14461(3) 0.29893(7) 0.41595(7) 0.0224(2) Uani 1 1 d .
S33 S 0.18177(3) 0.44856(7) 0.50512(7) 0.0253(2) Uani 1 1 d .
S34 S 0.11786(3) 0.53033(6) 0.47240(7) 0.0221(2) Uani 1 1 d .
C31 C 0.08378(10) 0.2953(2) 0.4016(3) 0.0235(9) Uani 1 1 d .
H31A H 0.0887 0.2792 0.4556 0.028 Uiso 1 1 calc R
H31B H 0.0630 0.2774 0.3746 0.028 Uiso 1 1 calc R
C32 C 0.10625(10) 0.2590(3) 0.3653(3) 0.0233(9) Uani 1 1 d .
C33 C 0.10099(12) 0.2847(3) 0.2827(3) 0.0300(11) Uani 1 1 d .
H33A H 0.0803 0.2717 0.2527 0.045 Uiso 1 1 calc R
H33B H 0.1153 0.2578 0.2613 0.045 Uiso 1 1 calc R
H33C H 0.1040 0.3410 0.2811 0.045 Uiso 1 1 calc R
C34 C 0.10581(11) 0.1708(3) 0.3707(3) 0.0267(10) Uani 1 1 d .
H34A H 0.1094 0.1554 0.4240 0.040 Uiso 1 1 calc R
H34B H 0.1217 0.1489 0.3514 0.040 Uiso 1 1 calc R
H34C H 0.0860 0.1513 0.3401 0.040 Uiso 1 1 calc R
C35 C 0.15574(10) 0.2499(3) 0.5093(3) 0.0269(10) Uani 1 1 d .
H35A H 0.1465 0.2769 0.5445 0.032 Uiso 1 1 calc R
H35B H 0.1484 0.1955 0.5034 0.032 Uiso 1 1 calc R
C36 C 0.18960(11) 0.2510(3) 0.5416(3) 0.0312(11) Uani 1 1 d .
C37 C 0.20564(13) 0.1850(3) 0.5325(3) 0.0406(13) Uani 1 1 d .
H37 H 0.1950 0.1415 0.5056 0.049 Uiso 1 1 calc R
C38 C 0.23674(14) 0.1819(4) 0.5620(4) 0.0510(16) Uani 1 1 d .
H38 H 0.2473 0.1362 0.5558 0.061 Uiso 1 1 calc R
C39 C 0.25266(15) 0.2450(4) 0.6007(4) 0.0553(18) Uani 1 1 d .
H39 H 0.2741 0.2431 0.6208 0.066 Uiso 1 1 calc R
C40 C 0.23704(12) 0.3103(4) 0.6093(4) 0.0435(14) Uani 1 1 d .
H40 H 0.2480 0.3537 0.6358 0.052 Uiso 1 1 calc R
C41 C 0.20518(11) 0.3152(3) 0.5802(3) 0.0336(12) Uani 1 1 d .
C42 C 0.19009(11) 0.3886(3) 0.5916(3) 0.0296(11) Uani 1 1 d .
H42A H 0.2034 0.4178 0.6352 0.035 Uiso 1 1 calc R
H42B H 0.1711 0.3765 0.6034 0.035 Uiso 1 1 calc R
C43 C 0.17861(11) 0.5500(3) 0.5377(3) 0.0295(11) Uani 1 1 d .
C44 C 0.18005(12) 0.6006(3) 0.4708(3) 0.0357(12) Uani 1 1 d .
H44A H 0.1631 0.5877 0.4259 0.054 Uiso 1 1 calc R
H44B H 0.1992 0.5911 0.4596 0.054 Uiso 1 1 calc R
H44C H 0.1788 0.6555 0.4839 0.054 Uiso 1 1 calc R
C45 C 0.20550(12) 0.5696(3) 0.6088(3) 0.0407(14) Uani 1 1 d .
H45A H 0.2051 0.6252 0.6203 0.061 Uiso 1 1 calc R
H45B H 0.2246 0.5568 0.5987 0.061 Uiso 1 1 calc R
H45C H 0.2038 0.5392 0.6525 0.061 Uiso 1 1 calc R
C46 C 0.14867(11) 0.5562(3) 0.5572(3) 0.0285(10) Uani 1 1 d .
H46A H 0.1459 0.6099 0.5733 0.034 Uiso 1 1 calc R
H46B H 0.1489 0.5205 0.5996 0.034 Uiso 1 1 calc R
C47 C 0.04645(10) 0.5705(3) 0.4690(3) 0.0220(9) Uani 1 1 d .
C48 C 0.05848(10) 0.5673(3) 0.5506(3) 0.0221(9) Uani 1 1 d .
C49 C 0.05450(10) 0.5002(3) 0.5904(3) 0.0231(9) Uani 1 1 d .
C50 C 0.03902(10) 0.4329(3) 0.5479(3) 0.0240(10) Uani 1 1 d .
C51 C 0.02737(10) 0.4358(3) 0.4681(3) 0.0237(10) Uani 1 1 d .
C52 C 0.03127(10) 0.5050(3) 0.4275(3) 0.0235(9) Uani 1 1 d .
C53 C 0.05081(13) 0.6440(3) 0.4282(3) 0.0343(12) Uani 1 1 d .
H53A H 0.0410 0.6381 0.3733 0.051 Uiso 1 1 calc R
H53B H 0.0725 0.6535 0.4374 0.051 Uiso 1 1 calc R
H53C H 0.0418 0.6881 0.4474 0.051 Uiso 1 1 calc R
C54 C 0.07563(13) 0.6351(3) 0.5940(3) 0.0380(13) Uani 1 1 d .
H54A H 0.0620 0.6673 0.6132 0.057 Uiso 1 1 calc R
H54B H 0.0839 0.6663 0.5601 0.057 Uiso 1 1 calc R
H54C H 0.0922 0.6161 0.6370 0.057 Uiso 1 1 calc R
C55 C 0.06653(13) 0.4971(3) 0.6757(3) 0.0366(12) Uani 1 1 d .
H55A H 0.0883 0.4867 0.6908 0.055 Uiso 1 1 calc R
H55B H 0.0563 0.4555 0.6950 0.055 Uiso 1 1 calc R
H55C H 0.0628 0.5470 0.6971 0.055 Uiso 1 1 calc R
C56 C 0.03686(13) 0.3592(3) 0.5903(4) 0.0398(13) Uani 1 1 d .
H56A H 0.0202 0.3637 0.6129 0.060 Uiso 1 1 calc R
H56B H 0.0559 0.3508 0.6307 0.060 Uiso 1 1 calc R
H56C H 0.0331 0.3151 0.5548 0.060 Uiso 1 1 calc R
C57 C 0.01050(12) 0.3661(3) 0.4241(4) 0.0429(15) Uani 1 1 d .
H57A H 0.0202 0.3179 0.4477 0.064 Uiso 1 1 calc R
H57B H 0.0110 0.3685 0.3711 0.064 Uiso 1 1 calc R
H57C H -0.0105 0.3669 0.4251 0.064 Uiso 1 1 calc R
C58 C 0.01946(13) 0.5069(3) 0.3426(3) 0.0368(12) Uani 1 1 d .
H58A H 0.0313 0.5440 0.3226 0.055 Uiso 1 1 calc R
H58B H -0.0018 0.5230 0.3271 0.055 Uiso 1 1 calc R
H58C H 0.0211 0.4550 0.3222 0.055 Uiso 1 1 calc R
C101 C 0.18436(15) 0.4166(4) 0.2997(4) 0.0512(16) Uani 1 1 d .
H10A H 0.1839 0.3779 0.2595 0.061 Uiso 1 1 calc R
H10B H 0.1838 0.3881 0.3461 0.061 Uiso 1 1 calc R
Cl3 Cl 0.21804(4) 0.47050(9) 0.31958(10) 0.0509(4) Uani 1 1 d .
Cl4 Cl 0.15251(4) 0.47721(12) 0.26928(12) 0.0661(5) Uani 1 1 d .
C102 C 0.18917(18) 0.9038(5) 0.4793(5) 0.082(3) Uani 1 1 d .
H10C H 0.1890 0.8675 0.5210 0.098 Uiso 1 1 calc R
H10D H 0.1875 0.8730 0.4327 0.098 Uiso 1 1 calc R
Cl5 Cl 0.15806(5) 0.97017(15) 0.46278(15) 0.0883(7) Uani 1 1 d .
Cl6 Cl 0.22318(5) 0.95812(14) 0.50435(14) 0.0846(7) Uani 1 1 d .
N1 N 0.15865(15) 0.2525(3) 0.1291(5) 0.0612(18) Uani 1 1 d .
O1 O 0.17645(16) 0.2715(3) 0.1892(5) 0.097(2) Uani 1 1 d .
O2 O 0.17233(18) 0.2303(4) 0.0823(4) 0.097(2) Uani 1 1 d .
O3 O 0.13337(13) 0.2502(3) 0.1130(7) 0.192(6) Uani 1 1 d .
N2 N 0.0000 0.7364(5) 0.2500 0.052(2) Uani 1 2 d S
O4 O 0.0141(3) 0.7995(5) 0.2746(7) 0.085(4) Uani 0.50 1 d P
O5 O 0.02086(11) 0.6968(3) 0.2395(3) 0.0729(15) Uani 1 1 d .
N3 N 0.0000 0.2432(6) 0.2500 0.066(3) Uani 1 2 d S
O6 O 0.0190(2) 0.3000(5) 0.2495(6) 0.067(3) Uani 0.50 1 d P
O7 O 0.02016(13) 0.2026(5) 0.2913(4) 0.100(2) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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
C20 Ru1 C19 37.86(17) . .
C20 Ru1 C18 68.66(16) . .
C19 Ru1 C18 38.15(17) . .
C20 Ru1 C21 38.07(18) . .
C19 Ru1 C21 68.32(16) . .
C18 Ru1 C21 80.72(16) . .
C20 Ru1 C22 68.28(18) . .
C19 Ru1 C22 80.69(16) . .
C18 Ru1 C22 68.13(16) . .
C21 Ru1 C22 37.39(18) . .
C20 Ru1 C17 80.66(16) . .
C19 Ru1 C17 67.98(16) . .
C18 Ru1 C17 37.31(17) . .
C21 Ru1 C17 67.86(17) . .
C22 Ru1 C17 37.87(17) . .
C20 Ru1 S4 91.49(12) . .
C19 Ru1 S4 114.42(13) . .
C18 Ru1 S4 151.50(13) . .
C21 Ru1 S4 96.34(13) . .
C22 Ru1 S4 124.59(13) . .
C17 Ru1 S4 162.45(12) . .
C20 Ru1 Cl1 155.43(13) . .
C19 Ru1 Cl1 155.32(13) . .
C18 Ru1 Cl1 117.26(12) . .
C21 Ru1 Cl1 117.47(13) . .
C22 Ru1 Cl1 91.18(12) . .
C17 Ru1 Cl1 91.34(11) . .
S4 Ru1 Cl1 89.41(4) . .
C20 Ru1 S1 115.20(13) . .
C19 Ru1 S1 93.05(12) . .
C18 Ru1 S1 97.69(12) . .
C21 Ru1 S1 151.95(14) . .
C22 Ru1 S1 163.68(13) . .
C17 Ru1 S1 125.83(12) . .
S4 Ru1 S1 71.72(4) . .
Cl1 Ru1 S1 88.35(4) . .
S4 Ni1 S1 80.71(4) . .
S4 Ni1 S2 172.40(5) . .
S1 Ni1 S2 92.12(4) . .
S4 Ni1 S3 91.76(4) . .
S1 Ni1 S3 172.00(5) . .
S2 Ni1 S3 95.27(4) . .
C16 S1 Ni1 100.09(15) . .
C16 S1 Ru1 113.40(16) . .
Ni1 S1 Ru1 90.18(4) . .
C12 S2 C13 105.7(2) . .
C12 S2 Ni1 103.40(15) . .
C13 S2 Ni1 102.85(14) . .
C5 S3 C2 104.8(2) . .
C5 S3 Ni1 102.74(15) . .
C2 S3 Ni1 103.01(14) . .
C1 S4 Ni1 100.61(14) . .
C1 S4 Ru1 113.08(15) . .
Ni1 S4 Ru1 90.90(4) . .
C2 C1 S4 108.4(3) . .
C2 C1 H1A 110.0 . .
S4 C1 H1A 110.0 . .
C2 C1 H1B 110.0 . .
S4 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
C1 C2 C4 110.6(4) . .
C1 C2 C3 113.3(4) . .
C4 C2 C3 110.2(4) . .
C1 C2 S3 107.7(3) . .
C4 C2 S3 111.3(3) . .
C3 C2 S3 103.5(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 S3 107.7(3) . .
C6 C5 H5A 110.2 . .
S3 C5 H5A 110.2 . .
C6 C5 H5B 110.2 . .
S3 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
C7 C6 C11 120.0(4) . .
C7 C6 C5 118.0(4) . .
C11 C6 C5 121.8(4) . .
C8 C7 C6 120.1(5) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 120.3(5) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.9(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 121.0(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C6 C11 C10 118.6(4) . .
C6 C11 C12 123.2(4) . .
C10 C11 C12 118.1(4) . .
C11 C12 S2 107.6(3) . .
C11 C12 H12A 110.2 . .
S2 C12 H12A 110.2 . .
C11 C12 H12B 110.2 . .
S2 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
C14 C13 C16 112.8(4) . .
C14 C13 C15 110.5(4) . .
C16 C13 C15 110.5(4) . .
C14 C13 S2 104.2(4) . .
C16 C13 S2 107.8(3) . .
C15 C13 S2 110.9(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 S1 109.2(3) . .
C13 C16 H16A 109.8 . .
S1 C16 H16A 109.8 . .
C13 C16 H16B 109.8 . .
S1 C16 H16B 109.8 . .
H16A C16 H16B 108.3 . .
C18 C17 C22 120.0(4) . .
C18 C17 C23 119.5(4) . .
C22 C17 C23 120.5(4) . .
C18 C17 Ru1 70.5(3) . .
C22 C17 Ru1 70.6(2) . .
C23 C17 Ru1 131.2(3) . .
C17 C18 C19 120.1(4) . .
C17 C18 C24 119.6(4) . .
C19 C18 C24 120.3(4) . .
C17 C18 Ru1 72.2(2) . .
C19 C18 Ru1 70.8(2) . .
C24 C18 Ru1 128.8(3) . .
C20 C19 C18 119.9(4) . .
C20 C19 C25 121.2(4) . .
C18 C19 C25 118.9(4) . .
C20 C19 Ru1 70.9(2) . .
C18 C19 Ru1 71.0(2) . .
C25 C19 Ru1 129.9(3) . .
C19 C20 C21 119.8(4) . .
C19 C20 C26 120.2(4) . .
C21 C20 C26 120.0(4) . .
C19 C20 Ru1 71.3(2) . .
C21 C20 Ru1 71.5(2) . .
C26 C20 Ru1 128.6(3) . .
C22 C21 C20 120.2(4) . .
C22 C21 C27 120.0(5) . .
C20 C21 C27 119.8(5) . .
C22 C21 Ru1 71.5(2) . .
C20 C21 Ru1 70.5(2) . .
C27 C21 Ru1 129.6(3) . .
C21 C22 C17 120.0(4) . .
C21 C22 C28 120.6(4) . .
C17 C22 C28 119.3(5) . .
C21 C22 Ru1 71.2(3) . .
C17 C22 Ru1 71.5(2) . .
C28 C22 Ru1 127.3(3) . .
C17 C23 H23A 109.5 . .
C17 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C17 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C25 H25A 109.5 . .
C19 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C19 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C27 H27A 109.5 . .
C21 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C21 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C52 Ru2 C51 38.42(18) . .
C52 Ru2 C47 37.81(17) . .
C51 Ru2 C47 68.45(16) . .
C52 Ru2 C50 68.23(18) . .
C51 Ru2 C50 37.12(18) . .
C47 Ru2 C50 80.38(16) . .
C52 Ru2 C48 68.59(17) . .
C51 Ru2 C48 80.78(16) . .
C47 Ru2 C48 37.95(17) . .
C50 Ru2 C48 68.03(17) . .
C52 Ru2 C49 80.63(17) . .
C51 Ru2 C49 68.06(18) . .
C47 Ru2 C49 67.42(17) . .
C50 Ru2 C49 38.29(18) . .
C48 Ru2 C49 36.82(17) . .
C52 Ru2 S31 91.70(13) . .
C51 Ru2 S31 95.73(13) . .
C47 Ru2 S31 115.46(13) . .
C50 Ru2 S31 123.53(13) . .
C48 Ru2 S31 152.53(13) . .
C49 Ru2 S31 161.82(13) . .
C52 Ru2 Cl2 156.25(13) . .
C51 Ru2 Cl2 117.89(13) . .
C47 Ru2 Cl2 154.38(13) . .
C50 Ru2 Cl2 91.59(12) . .
C48 Ru2 Cl2 116.55(12) . .
C49 Ru2 Cl2 91.24(12) . .
S31 Ru2 Cl2 89.30(4) . .
C52 Ru2 S34 114.28(13) . .
C51 Ru2 S34 151.05(14) . .
C47 Ru2 S34 93.21(12) . .
C50 Ru2 S34 165.07(13) . .
C48 Ru2 S34 98.66(12) . .
C49 Ru2 S34 126.78(13) . .
S31 Ru2 S34 71.40(4) . .
Cl2 Ru2 S34 88.49(4) . .
S31 Ni2 S34 80.50(4) . .
S31 Ni2 S33 172.42(5) . .
S34 Ni2 S33 92.43(5) . .
S31 Ni2 S32 92.24(5) . .
S34 Ni2 S32 172.20(5) . .
S33 Ni2 S32 94.68(5) . .
C31 S31 Ni2 100.42(15) . .
C31 S31 Ru2 113.19(16) . .
Ni2 S31 Ru2 91.23(4) . .
C35 S32 C32 104.9(2) . .
C35 S32 Ni2 102.78(17) . .
C32 S32 Ni2 102.66(15) . .
C42 S33 C43 105.3(2) . .
C42 S33 Ni2 102.89(16) . .
C43 S33 Ni2 102.51(16) . .
C46 S34 Ni2 100.02(17) . .
C46 S34 Ru2 114.03(17) . .
Ni2 S34 Ru2 90.52(4) . .
C32 C31 S31 108.8(3) . .
C32 C31 H31A 109.9 . .
S31 C31 H31A 109.9 . .
C32 C31 H31B 109.9 . .
S31 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
C34 C32 C31 110.9(4) . .
C34 C32 C33 110.6(4) . .
C31 C32 C33 112.7(4) . .
C34 C32 S32 111.3(3) . .
C31 C32 S32 107.6(3) . .
C33 C32 S32 103.6(3) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 S32 109.5(3) . .
C36 C35 H35A 109.8 . .
S32 C35 H35A 109.8 . .
C36 C35 H35B 109.8 . .
S32 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C37 C36 C41 119.6(5) . .
C37 C36 C35 118.3(5) . .
C41 C36 C35 122.2(5) . .
C38 C37 C36 121.0(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.4(6) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 118.9(6) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C39 C40 C41 122.2(6) . .
C39 C40 H40 118.9 . .
C41 C40 H40 118.9 . .
C36 C41 C40 118.0(5) . .
C36 C41 C42 123.5(4) . .
C40 C41 C42 118.5(5) . .
C41 C42 S33 110.0(4) . .
C41 C42 H42A 109.7 . .
S33 C42 H42A 109.7 . .
C41 C42 H42B 109.7 . .
S33 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C44 C43 C46 114.0(4) . .
C44 C43 C45 109.8(4) . .
C46 C43 C45 110.0(4) . .
C44 C43 S33 104.5(4) . .
C46 C43 S33 107.6(3) . .
C45 C43 S33 110.8(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 S34 108.3(3) . .
C43 C46 H46A 110.0 . .
S34 C46 H46A 110.0 . .
C43 C46 H46B 110.0 . .
S34 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C52 C47 C48 120.4(4) . .
C52 C47 C53 120.8(4) . .
C48 C47 C53 118.7(4) . .
C52 C47 Ru2 70.5(3) . .
C48 C47 Ru2 71.5(2) . .
C53 C47 Ru2 129.8(3) . .
C49 C48 C47 120.1(4) . .
C49 C48 C54 119.5(4) . .
C47 C48 C54 120.3(4) . .
C49 C48 Ru2 72.5(3) . .
C47 C48 Ru2 70.5(3) . .
C54 C48 Ru2 129.0(3) . .
C48 C49 C50 119.5(4) . .
C48 C49 C55 120.4(4) . .
C50 C49 C55 120.1(4) . .
C48 C49 Ru2 70.7(3) . .
C50 C49 Ru2 69.8(3) . .
C55 C49 Ru2 131.2(3) . .
C51 C50 C49 120.4(4) . .
C51 C50 C56 120.3(5) . .
C49 C50 C56 119.2(5) . .
C51 C50 Ru2 71.1(3) . .
C49 C50 Ru2 71.9(2) . .
C56 C50 Ru2 127.3(3) . .
C50 C51 C52 120.0(4) . .
C50 C51 C57 120.2(5) . .
C52 C51 C57 119.8(5) . .
C50 C51 Ru2 71.8(2) . .
C52 C51 Ru2 70.3(2) . .
C57 C51 Ru2 130.7(3) . .
C47 C52 C51 119.5(4) . .
C47 C52 C58 120.8(4) . .
C51 C52 C58 119.6(4) . .
C47 C52 Ru2 71.6(3) . .
C51 C52 Ru2 71.3(2) . .
C58 C52 Ru2 128.9(3) . .
C47 C53 H53A 109.5 . .
C47 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C47 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C48 C54 H54A 109.5 . .
C48 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C48 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C49 C55 H55A 109.5 . .
C49 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C49 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C50 C56 H56A 109.5 . .
C50 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C50 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C52 C58 H58A 109.5 . .
C52 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C52 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
Cl4 C101 Cl3 111.3(3) . .
Cl4 C101 H10A 109.4 . .
Cl3 C101 H10A 109.4 . .
Cl4 C101 H10B 109.4 . .
Cl3 C101 H10B 109.4 . .
H10A C101 H10B 108.0 . .
Cl6 C102 Cl5 108.5(5) . .
Cl6 C102 H10C 110.0 . .
Cl5 C102 H10C 110.0 . .
Cl6 C102 H10D 110.0 . .
Cl5 C102 H10D 110.0 . .
H10C C102 H10D 108.4 . .
O3 N1 O1 128.7(11) . .
O3 N1 O2 120.2(10) . .
O1 N1 O2 111.0(7) . .
O5 N2 O5 113.6(8) . 2
O5 N2 O4 138.6(7) . 2
O5 N2 O4 100.3(6) 2 2
O5 N2 O4 100.3(6) . .
O5 N2 O4 138.6(7) 2 .
O4 N2 O4 63.9(12) 2 .
N2 O4 O4 58.1(6) . 2
O7 N3 O7 110.8(10) 2 .
O7 N3 O6 143.4(6) 2 .
O7 N3 O6 92.3(6) . .
O7 N3 O6 92.3(6) 2 2
O7 N3 O6 143.4(6) . 2
O6 N3 O6 84.2(12) . 2
N3 O6 O6 47.9(6) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C20 2.196(4) .
Ru1 C19 2.201(4) .
Ru1 C18 2.204(4) .
Ru1 C21 2.209(4) .
Ru1 C22 2.213(4) .
Ru1 C17 2.226(4) .
Ru1 S4 2.3932(11) .
Ru1 Cl1 2.4062(11) .
Ru1 S1 2.4106(11) .
Ni1 S4 2.1678(11) .
Ni1 S1 2.1783(12) .
Ni1 S2 2.2130(12) .
Ni1 S3 2.2132(12) .
S1 C16 1.814(5) .
S2 C12 1.851(5) .
S2 C13 1.862(5) .
S3 C5 1.827(5) .
S3 C2 1.865(4) .
S4 C1 1.832(4) .
C1 C2 1.517(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C4 1.518(6) .
C2 C3 1.530(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.507(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.392(6) .
C6 C11 1.393(6) .
C7 C8 1.391(7) .
C7 H7 0.9500 .
C8 C9 1.368(8) .
C8 H8 0.9500 .
C9 C10 1.385(7) .
C9 H9 0.9500 .
C10 C11 1.401(6) .
C10 H10 0.9500 .
C11 C12 1.494(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.522(7) .
C13 C16 1.531(6) .
C13 C15 1.535(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.417(6) .
C17 C22 1.440(7) .
C17 C23 1.523(7) .
C18 C19 1.440(6) .
C18 C24 1.507(6) .
C19 C20 1.426(6) .
C19 C25 1.518(6) .
C20 C21 1.437(7) .
C20 C26 1.507(7) .
C21 C22 1.418(7) .
C21 C27 1.515(6) .
C22 C28 1.502(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
Ru2 C52 2.187(4) .
Ru2 C51 2.201(4) .
Ru2 C47 2.202(4) .
Ru2 C50 2.209(4) .
Ru2 C48 2.215(4) .
Ru2 C49 2.238(5) .
Ru2 S31 2.3961(12) .
Ru2 Cl2 2.4032(12) .
Ru2 S34 2.4163(11) .
Ni2 S31 2.1696(12) .
Ni2 S34 2.1768(13) .
Ni2 S33 2.2101(13) .
Ni2 S32 2.2145(13) .
S31 C31 1.827(4) .
S32 C35 1.841(5) .
S32 C32 1.873(5) .
S33 C42 1.835(5) .
S33 C43 1.863(5) .
S34 C46 1.827(5) .
C31 C32 1.525(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.519(6) .
C32 C33 1.530(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.502(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.392(8) .
C36 C41 1.393(8) .
C37 C38 1.380(8) .
C37 H37 0.9500 .
C38 C39 1.383(10) .
C38 H38 0.9500 .
C39 C40 1.369(9) .
C39 H39 0.9500 .
C40 C41 1.414(7) .
C40 H40 0.9500 .
C41 C42 1.488(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.522(7) .
C43 C46 1.534(7) .
C43 C45 1.551(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C52 1.422(6) .
C47 C48 1.436(6) .
C47 C53 1.515(6) .
C48 C49 1.407(6) .
C48 C54 1.500(6) .
C49 C50 1.459(7) .
C49 C55 1.500(7) .
C50 C51 1.404(7) .
C50 C56 1.506(6) .
C51 C52 1.444(7) .
C51 C57 1.525(6) .
C52 C58 1.493(7) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C101 Cl4 1.755(7) .
C101 Cl3 1.756(6) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 Cl6 1.769(8) .
C102 Cl5 1.791(10) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
N1 O3 1.119(8) .
N1 O1 1.210(9) .
N1 O2 1.267(9) .
N2 O5 1.241(6) .
N2 O5 1.241(6) 2
N2 O4 1.278(11) 2
N2 O4 1.278(11) .
O4 O4 1.35(3) 2
N3 O7 1.230(8) 2
N3 O7 1.231(8) .
N3 O6 1.314(10) .
N3 O6 1.314(10) 2
O6 O6 1.76(2) 2
