#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/18/4081853.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_4081853
loop_
_publ_author_name
'Chambers, Geoffrey M.'
'Angamuthu, Raja'
'Gray, Danielle L.'
'Rauchfuss, Thomas B.'
_publ_section_title
;
 Organo Ruthenium--Nickel Dithiolates with Redox-Responsive Nickel Sites
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6324
_journal_paper_doi               10.1021/om4006824
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety
; 
2(C39 H44  Cl Ni P2 Ru S2), C3 H6 O, 2(Cl), 4(H2 O) 
;
_chemical_formula_sum            'C81 H98 Cl4 Ni2 O3 P4 Ru2 S4'
_chemical_formula_weight         1833.07
_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
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.6660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4360(9)
_cell_length_b                   18.9405(7)
_cell_length_c                   18.6196(6)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      66.90
_cell_measurement_theta_min      3.36
_cell_volume                     8235.2(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  bc28uas
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36438
_diffrn_reflns_theta_full        67.34
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.661
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.2381
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3776
_exptl_crystal_id                bc28uas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (4 -2 3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     835
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+7.9188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                6171
_reflns_number_total             7207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4006824_si_002.cif
_cod_data_source_block           bc28uas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4081853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.143996(10) 0.296216(14) 0.677906(15) 0.03095(11) Uani 1 1 d D A .
Ni1 Ni 0.27960(2) 0.29252(3) 0.74850(3) 0.02876(15) Uani 1 1 d . A .
P1 P 0.35191(3) 0.22372(5) 0.82525(5) 0.03076(19) Uani 1 1 d D . .
P2 P 0.34274(3) 0.37325(5) 0.77265(5) 0.0323(2) Uani 1 1 d . . .
S1 S 0.21366(3) 0.20662(4) 0.71063(5) 0.03018(19) Uani 1 1 d . . .
S2 S 0.20568(3) 0.35038(5) 0.64155(5) 0.0371(2) Uani 1 1 d . . .
Cl1 Cl 0.21516(3) 0.33648(5) 0.81855(5) 0.0388(2) Uani 1 1 d . . .
C1 C 0.3467(8) 0.1420(6) 0.7691(10) 0.0364(19) Uani 0.63(5) 1 d PGDU A 1
C2 C 0.3582(7) 0.1410(7) 0.7048(10) 0.0424(18) Uani 0.63(5) 1 d PGU A 1
H2A H 0.3725 0.1822 0.6928 0.051 Uiso 0.63(5) 1 calc PR A 1
C3 C 0.3490(6) 0.0798(9) 0.6581(7) 0.045(2) Uani 0.63(5) 1 d PGU A 1
H3A H 0.3569 0.0791 0.6142 0.054 Uiso 0.63(5) 1 calc PR A 1
C4 C 0.3282(5) 0.0195(7) 0.6757(9) 0.042(3) Uani 0.63(5) 1 d PGU A 1
H4A H 0.3218 -0.0223 0.6438 0.050 Uiso 0.63(5) 1 calc PR A 1
C5 C 0.3166(5) 0.0205(6) 0.7400(11) 0.045(2) Uani 0.63(5) 1 d PGU A 1
H5A H 0.3024 -0.0207 0.7520 0.054 Uiso 0.63(5) 1 calc PR A 1
C6 C 0.3258(7) 0.0817(7) 0.7867(10) 0.0405(16) Uani 0.63(5) 1 d PGU A 1
H6A H 0.3179 0.0824 0.8306 0.049 Uiso 0.63(5) 1 calc PR A 1
C1B C 0.3473(14) 0.1458(10) 0.7643(17) 0.036(3) Uani 0.37(5) 1 d PGDU A 2
C2B C 0.3630(13) 0.1531(10) 0.7048(17) 0.042(3) Uani 0.37(5) 1 d PGU A 2
H2B H 0.3773 0.1969 0.6989 0.050 Uiso 0.37(5) 1 calc PR A 2
C3B C 0.3576(10) 0.0962(13) 0.6539(12) 0.046(3) Uani 0.37(5) 1 d PGU A 2
H3B H 0.3683 0.1012 0.6132 0.055 Uiso 0.37(5) 1 calc PR A 2
C4B C 0.3365(9) 0.0321(10) 0.6626(11) 0.042(3) Uani 0.37(5) 1 d PGU A 2
H4B H 0.3328 -0.0068 0.6278 0.050 Uiso 0.37(5) 1 calc PR A 2
C5B C 0.3209(9) 0.0249(9) 0.7221(15) 0.044(3) Uani 0.37(5) 1 d PGU A 2
H5B H 0.3065 -0.0190 0.7280 0.053 Uiso 0.37(5) 1 calc PR A 2
C6B C 0.3262(12) 0.0817(12) 0.7730(16) 0.041(3) Uani 0.37(5) 1 d PGU A 2
H6B H 0.3155 0.0768 0.8136 0.050 Uiso 0.37(5) 1 calc PR A 2
C7 C 0.3646(6) 0.1893(7) 0.9246(4) 0.034(2) Uani 0.53(4) 1 d PGDU A 1
C8 C 0.3290(6) 0.2063(7) 0.9543(7) 0.037(2) Uani 0.53(4) 1 d PGU A 1
H8A H 0.2969 0.2362 0.9222 0.045 Uiso 0.53(4) 1 calc PR A 1
C9 C 0.3404(7) 0.1794(7) 1.0311(8) 0.037(2) Uani 0.53(4) 1 d PGU A 1
H9A H 0.3161 0.1910 1.0515 0.044 Uiso 0.53(4) 1 calc PR A 1
C10 C 0.3874(6) 0.1356(8) 1.0782(4) 0.042(3) Uani 0.53(4) 1 d PGU A 1
H10A H 0.3952 0.1172 1.1307 0.050 Uiso 0.53(4) 1 calc PR A 1
C11 C 0.4230(5) 0.1186(9) 1.0484(8) 0.044(2) Uani 0.53(4) 1 d PGU A 1
H11A H 0.4551 0.0887 1.0806 0.053 Uiso 0.53(4) 1 calc PR A 1
C12 C 0.4116(5) 0.1455(9) 0.9717(8) 0.039(2) Uani 0.53(4) 1 d PGU A 1
H12A H 0.4360 0.1339 0.9513 0.046 Uiso 0.53(4) 1 calc PR A 1
C7B C 0.3635(7) 0.1960(9) 0.9265(5) 0.035(3) Uani 0.47(4) 1 d PGDU A 2
C8B C 0.3197(7) 0.2072(9) 0.9419(8) 0.036(2) Uani 0.47(4) 1 d PGU A 2
H8B H 0.2859 0.2313 0.9014 0.043 Uiso 0.47(4) 1 calc PR A 2
C9B C 0.3254(8) 0.1832(8) 1.0165(10) 0.044(2) Uani 0.47(4) 1 d PGU A 2
H9B H 0.2955 0.1909 1.0270 0.053 Uiso 0.47(4) 1 calc PR A 2
C10B C 0.3749(8) 0.1480(8) 1.0757(5) 0.043(3) Uani 0.47(4) 1 d PGU A 2
H10B H 0.3788 0.1316 1.1267 0.051 Uiso 0.47(4) 1 calc PR A 2
C11B C 0.4187(6) 0.1368(10) 1.0603(7) 0.044(3) Uani 0.47(4) 1 d PGU A 2
H11B H 0.4525 0.1127 1.1007 0.053 Uiso 0.47(4) 1 calc PR A 2
C12B C 0.4130(6) 0.1608(10) 0.9857(9) 0.042(2) Uani 0.47(4) 1 d PGU A 2
H12B H 0.4429 0.1531 0.9751 0.050 Uiso 0.47(4) 1 calc PR A 2
C13 C 0.41919(14) 0.2678(2) 0.8506(2) 0.0389(8) Uani 1 1 d . A .
H13A H 0.4385 0.2872 0.9086 0.047 Uiso 1 1 calc R . .
H13B H 0.4452 0.2331 0.8480 0.047 Uiso 1 1 calc R . .
C14 C 0.40623(15) 0.3278(2) 0.7874(2) 0.0389(8) Uani 1 1 d . A .
H14A H 0.3988 0.3085 0.7331 0.047 Uiso 1 1 calc R . .
H14B H 0.4390 0.3608 0.8099 0.047 Uiso 1 1 calc R . .
C15 C 0.32007(14) 0.43793(19) 0.6894(2) 0.0359(8) Uani 1 1 d . A .
C16 C 0.32184(16) 0.4219(2) 0.6178(2) 0.0432(8) Uani 1 1 d . . .
H16A H 0.3409 0.3806 0.6164 0.052 Uiso 1 1 calc R A .
C17 C 0.2958(2) 0.4664(3) 0.5489(3) 0.0549(11) Uani 1 1 d . A .
H17A H 0.2961 0.4548 0.4995 0.066 Uiso 1 1 calc R . .
C18 C 0.26921(19) 0.5278(2) 0.5512(3) 0.0541(11) Uani 1 1 d . . .
H18A H 0.2517 0.5583 0.5036 0.065 Uiso 1 1 calc R A .
C19 C 0.26821(18) 0.5446(2) 0.6219(3) 0.0523(10) Uani 1 1 d . A .
H19A H 0.2502 0.5870 0.6233 0.063 Uiso 1 1 calc R . .
C20 C 0.29345(17) 0.5000(2) 0.6917(3) 0.0459(9) Uani 1 1 d . . .
H20A H 0.2926 0.5118 0.7407 0.055 Uiso 1 1 calc R A .
C21 C 0.36988(14) 0.4232(2) 0.8697(2) 0.0382(8) Uani 1 1 d . A .
C22 C 0.35649(16) 0.4020(2) 0.9285(2) 0.0459(9) Uani 1 1 d . . .
H22A H 0.3317 0.3629 0.9169 0.055 Uiso 1 1 calc R A .
C23 C 0.37927(19) 0.4379(3) 1.0045(3) 0.0601(12) Uani 1 1 d . A .
H23A H 0.3711 0.4223 1.0456 0.072 Uiso 1 1 calc R . .
C24 C 0.4137(2) 0.4960(3) 1.0207(3) 0.0607(12) Uani 1 1 d . . .
H24A H 0.4279 0.5218 1.0717 0.073 Uiso 1 1 calc R A .
C25 C 0.4273(2) 0.5165(3) 0.9623(3) 0.0604(12) Uani 1 1 d . A .
H25A H 0.4516 0.5561 0.9738 0.072 Uiso 1 1 calc R . .
C26 C 0.40600(19) 0.4801(2) 0.8871(3) 0.0523(10) Uani 1 1 d . . .
H26A H 0.4162 0.4941 0.8477 0.063 Uiso 1 1 calc R A .
C27 C 0.20344(15) 0.1775(2) 0.6095(2) 0.0408(8) Uani 1 1 d . A .
H27A H 0.2245 0.1327 0.6187 0.049 Uiso 1 1 calc R . .
H27B H 0.1623 0.1676 0.5700 0.049 Uiso 1 1 calc R . .
C28 C 0.22297(16) 0.2297(2) 0.5681(2) 0.0450(9) Uani 1 1 d . . .
H28A H 0.2650 0.2351 0.6049 0.054 Uiso 1 1 calc R A .
H28B H 0.2151 0.2089 0.5143 0.054 Uiso 1 1 calc R . .
C29 C 0.19646(16) 0.3025(2) 0.5497(2) 0.0469(10) Uani 1 1 d . A .
H29A H 0.1549 0.2980 0.5078 0.056 Uiso 1 1 calc R . .
H29B H 0.2133 0.3311 0.5236 0.056 Uiso 1 1 calc R . .
C30 C 0.0725(4) 0.2289(6) 0.6607(8) 0.0413(19) Uani 0.58(4) 1 d PDU A 1
C31 C 0.0685(4) 0.2396(7) 0.5820(6) 0.0393(19) Uani 0.58(4) 1 d PDU A 1
H31A H 0.0738 0.1983 0.5533 0.047 Uiso 0.58(4) 1 calc PR A 1
C32 C 0.0681(4) 0.3084(8) 0.5518(4) 0.041(2) Uani 0.58(4) 1 d PDU A 1
H32A H 0.0728 0.3143 0.5024 0.049 Uiso 0.58(4) 1 calc PR A 1
C33 C 0.0718(4) 0.3685(6) 0.5997(7) 0.042(2) Uani 0.58(4) 1 d PDU A 1
C34 C 0.0756(4) 0.3580(6) 0.6772(8) 0.0425(19) Uani 0.58(4) 1 d PDU A 1
H34A H 0.0864 0.3987 0.7170 0.051 Uiso 0.58(4) 1 calc PR A 1
C35 C 0.0756(5) 0.2890(6) 0.7066(8) 0.042(2) Uani 0.58(4) 1 d PDU A 1
H35A H 0.0869 0.2830 0.7668 0.050 Uiso 0.58(4) 1 calc PR A 1
C36 C 0.0746(6) 0.1546(6) 0.6924(11) 0.045(2) Uani 0.58(4) 1 d PDU A 1
H36A H 0.0967 0.1249 0.6749 0.054 Uiso 0.58(4) 1 calc PR A 1
C37 C 0.0137(8) 0.1246(9) 0.6493(13) 0.064(3) Uani 0.58(4) 1 d PDU A 1
H37A H -0.0096 0.1540 0.6632 0.095 Uiso 0.58(4) 1 calc PR A 1
H37B H 0.0151 0.0762 0.6690 0.095 Uiso 0.58(4) 1 calc PR A 1
H37C H -0.0032 0.1244 0.5880 0.095 Uiso 0.58(4) 1 calc PR A 1
C38 C 0.1049(8) 0.1498(9) 0.7889(11) 0.051(3) Uani 0.58(4) 1 d PDU A 1
H38A H 0.1104 0.1001 0.8060 0.077 Uiso 0.58(4) 1 calc PR A 1
H38B H 0.0815 0.1731 0.8074 0.077 Uiso 0.58(4) 1 calc PR A 1
H38C H 0.1422 0.1733 0.8148 0.077 Uiso 0.58(4) 1 calc PR A 1
C39 C 0.0717(10) 0.4417(7) 0.5670(10) 0.052(3) Uani 0.58(4) 1 d PDU A 1
H39A H 0.0844 0.4761 0.6128 0.078 Uiso 0.58(4) 1 calc PR A 1
H39B H 0.0329 0.4536 0.5210 0.078 Uiso 0.58(4) 1 calc PR A 1
H39C H 0.0978 0.4429 0.5460 0.078 Uiso 0.58(4) 1 calc PR A 1
C30B C 0.0783(6) 0.2250(7) 0.6734(11) 0.038(2) Uani 0.42(4) 1 d PDU A 2
C31B C 0.0732(6) 0.2269(8) 0.5933(9) 0.039(2) Uani 0.42(4) 1 d PDU A 2
H31B H 0.0816 0.1832 0.5716 0.047 Uiso 0.42(4) 1 calc PR A 2
C32B C 0.0669(5) 0.2917(10) 0.5514(5) 0.038(2) Uani 0.42(4) 1 d PDU A 2
H32B H 0.0710 0.2925 0.5011 0.045 Uiso 0.42(4) 1 calc PR A 2
C33B C 0.0665(5) 0.3565(9) 0.5892(9) 0.040(2) Uani 0.42(4) 1 d PDU A 2
C34B C 0.0710(6) 0.3541(8) 0.6680(11) 0.041(2) Uani 0.42(4) 1 d PDU A 2
H34B H 0.0786 0.3989 0.7005 0.050 Uiso 0.42(4) 1 calc PR A 2
C35B C 0.0772(6) 0.2891(9) 0.7096(11) 0.041(3) Uani 0.42(4) 1 d PDU A 2
H35B H 0.0889 0.2898 0.7703 0.049 Uiso 0.42(4) 1 calc PR A 2
C36B C 0.0864(8) 0.1541(8) 0.7165(15) 0.043(3) Uani 0.42(4) 1 d PDU A 2
H36B H 0.1105 0.1244 0.7026 0.052 Uiso 0.42(4) 1 calc PR A 2
C37B C 0.0282(9) 0.1175(10) 0.6785(17) 0.056(4) Uani 0.42(4) 1 d PDU A 2
H37D H 0.0337 0.0698 0.7018 0.084 Uiso 0.42(4) 1 calc PR A 2
H37E H 0.0099 0.1148 0.6171 0.084 Uiso 0.42(4) 1 calc PR A 2
H37F H 0.0038 0.1446 0.6924 0.084 Uiso 0.42(4) 1 calc PR A 2
C38B C 0.1176(11) 0.1587(14) 0.8127(14) 0.058(4) Uani 0.42(4) 1 d PDU A 2
H38D H 0.1514 0.1889 0.8339 0.087 Uiso 0.42(4) 1 calc PR A 2
H38E H 0.1295 0.1113 0.8369 0.087 Uiso 0.42(4) 1 calc PR A 2
H38F H 0.0918 0.1787 0.8290 0.087 Uiso 0.42(4) 1 calc PR A 2
C39B C 0.0654(13) 0.4266(10) 0.5494(13) 0.050(4) Uani 0.42(4) 1 d PDU A 2
H39D H 0.0266 0.4357 0.5016 0.075 Uiso 0.42(4) 1 calc PR A 2
H39E H 0.0921 0.4251 0.5294 0.075 Uiso 0.42(4) 1 calc PR A 2
H39F H 0.0767 0.4643 0.5912 0.075 Uiso 0.42(4) 1 calc PR A 2
O1 O 0.0000 0.5477(3) 0.2500 0.0858(16) Uani 1 2 d SU . .
C40 C 0.0000 0.4884(4) 0.2500 0.0580(16) Uani 1 2 d SU . .
C41 C 0.0031(3) 0.4456(3) 0.3220(3) 0.0796(16) Uani 1 1 d U . .
H41A H 0.0349 0.4629 0.3761 0.119 Uiso 1 1 calc R . .
H41B H 0.0092 0.3957 0.3153 0.119 Uiso 1 1 calc R . .
H41C H -0.0329 0.4508 0.3207 0.119 Uiso 1 1 calc R . .
Cl2 Cl 0.5701(2) 0.3269(3) 0.9043(3) 0.0661(12) Uani 0.563(4) 1 d PU B 1
Cl2A Cl 0.5747(3) 0.2968(6) 0.8959(5) 0.060(3) Uani 0.333(9) 1 d PU C 2
Cl2B Cl 0.5703(7) 0.2617(15) 0.8782(11) 0.061(3) Uani 0.104(8) 1 d PU D 3
O3 O 0.0000 0.0753(3) 0.2500 0.0928(17) Uani 1 2 d SU . .
O2 O 0.0000 0.2872(4) 0.2500 0.123(3) Uani 1 2 d SU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0350
-1.00 0.00 0.00 0.0440
-1.00 1.00 1.00 0.1120
0.00 -1.00 0.00 0.0550
1.00 1.00 -2.00 0.1530
0.00 -1.00 2.00 0.1640
-1.00 1.00 -5.00 0.1180
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
C31 Ru1 C31B 7.9(5) . .
C31 Ru1 C32 37.9(2) . .
C31B Ru1 C32 45.8(5) . .
C31 Ru1 C32B 29.9(5) . .
C31B Ru1 C32B 37.8(3) . .
C32 Ru1 C32B 8.3(5) . .
C31 Ru1 C34 79.4(3) . .
C31B Ru1 C34 83.3(7) . .
C32 Ru1 C34 67.0(3) . .
C32B Ru1 C34 71.1(6) . .
C31 Ru1 C34B 75.2(7) . .
C31B Ru1 C34B 79.3(4) . .
C32 Ru1 C34B 63.0(7) . .
C32B Ru1 C34B 66.8(3) . .
C34 Ru1 C34B 4.4(7) . .
C31 Ru1 C35B 67.9(7) . .
C31B Ru1 C35B 66.8(3) . .
C32 Ru1 C35B 80.6(8) . .
C32B Ru1 C35B 79.4(4) . .
C34 Ru1 C35B 37.8(7) . .
C34B Ru1 C35B 37.5(2) . .
C31 Ru1 C33B 60.9(6) . .
C31B Ru1 C33B 68.2(3) . .
C32 Ru1 C33B 30.7(6) . .
C32B Ru1 C33B 37.6(3) . .
C34 Ru1 C33B 40.4(7) . .
C34B Ru1 C33B 37.2(2) . .
C35B Ru1 C33B 67.8(3) . .
C31 Ru1 C35 66.8(3) . .
C31B Ru1 C35 65.8(7) . .
C32 Ru1 C35 79.3(3) . .
C32B Ru1 C35 78.1(7) . .
C34 Ru1 C35 37.4(2) . .
C34B Ru1 C35 37.0(7) . .
C35B Ru1 C35 1.3(8) . .
C33B Ru1 C35 66.8(7) . .
C31 Ru1 C33 68.1(3) . .
C31B Ru1 C33 75.3(6) . .
C32 Ru1 C33 37.6(2) . .
C32B Ru1 C33 44.8(5) . .
C34 Ru1 C33 37.1(2) . .
C34B Ru1 C33 34.6(7) . .
C35B Ru1 C33 68.3(7) . .
C33B Ru1 C33 7.4(5) . .
C35 Ru1 C33 67.5(2) . .
C31 Ru1 C30 37.9(2) . .
C31B Ru1 C30 33.4(7) . .
C32 Ru1 C30 68.5(3) . .
C32B Ru1 C30 62.6(6) . .
C34 Ru1 C30 67.6(3) . .
C34B Ru1 C30 65.0(7) . .
C35B Ru1 C30 37.5(7) . .
C33B Ru1 C30 75.9(6) . .
C35 Ru1 C30 36.8(2) . .
C33 Ru1 C30 80.9(3) . .
C31 Ru1 C30B 42.8(6) . .
C31B Ru1 C30B 37.7(2) . .
C32 Ru1 C30B 74.1(6) . .
C32B Ru1 C30B 68.2(3) . .
C34 Ru1 C30B 69.5(7) . .
C34B Ru1 C30B 67.3(3) . .
C35B Ru1 C30B 36.8(2) . .
C33B Ru1 C30B 80.9(3) . .
C35 Ru1 C30B 36.3(7) . .
C33 Ru1 C30B 85.5(6) . .
C30 Ru1 C30B 5.6(6) . .
P1 Ni1 P2 86.12(4) . .
P1 Ni1 S2 165.06(4) . .
P2 Ni1 S2 95.21(4) . .
P1 Ni1 S1 94.52(4) . .
P2 Ni1 S1 174.00(4) . .
S2 Ni1 S1 82.64(3) . .
C7 P1 C1B 104.9(11) . .
C7B P1 C1B 109.2(11) . .
C7 P1 C1 101.2(7) . .
C7B P1 C1 105.4(8) . .
C7 P1 C13 105.7(4) . .
C7B P1 C13 105.0(5) . .
C1B P1 C13 105.0(10) . .
C1 P1 C13 107.3(6) . .
C7 P1 Ni1 120.5(5) . .
C7B P1 Ni1 117.3(5) . .
C1B P1 Ni1 109.6(11) . .
C1 P1 Ni1 111.2(6) . .
C13 P1 Ni1 110.02(12) . .
C15 P2 C21 106.04(18) . .
C15 P2 C14 108.62(17) . .
C21 P2 C14 103.55(17) . .
C15 P2 Ni1 114.88(11) . .
C21 P2 Ni1 115.98(13) . .
C14 P2 Ni1 107.02(13) . .
C27 S1 Ni1 101.71(13) . .
C27 S1 Ru1 106.33(12) . .
Ni1 S1 Ru1 88.30(3) . .
C29 S2 Ni1 101.77(13) . .
C29 S2 Ru1 106.48(14) . .
Ni1 S2 Ru1 89.04(3) . .
C2 C1 C6 120.0 . .
C2 C1 P1 121.2(8) . .
C6 C1 P1 118.6(8) . .
C1 C2 C3 120.0 . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B P1 117.8(15) . .
C6B C1B P1 122.1(15) . .
C3B C2B C1B 120.0 . .
C3B C2B H2B 120.0 . .
C1B C2B H2B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C5B C6B 120.0 . .
C4B C5B H5B 120.0 . .
C6B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 P1 121.6(7) . .
C12 C7 P1 118.4(7) . .
C9 C8 C7 120.0 . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C8B C7B C12B 120.0 . .
C8B C7B P1 118.1(8) . .
C12B C7B P1 121.8(8) . .
C9B C8B C7B 120.0 . .
C9B C8B H8B 120.0 . .
C7B C8B H8B 120.0 . .
C8B C9B C10B 120.0 . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
C9B C10B C11B 120.0 . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C12B C11B C10B 120.0 . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B C12B C7B 120.0 . .
C11B C12B H12B 120.0 . .
C7B C12B H12B 120.0 . .
C14 C13 P1 109.9(2) . .
C14 C13 H13A 109.7 . .
P1 C13 H13A 109.7 . .
C14 C13 H13B 109.7 . .
P1 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C13 C14 P2 106.4(2) . .
C13 C14 H14A 110.4 . .
P2 C14 H14A 110.4 . .
C13 C14 H14B 110.4 . .
P2 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C16 C15 C20 119.6(3) . .
C16 C15 P2 120.2(3) . .
C20 C15 P2 119.6(3) . .
C17 C16 C15 119.7(4) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 120.6(4) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C19 C18 C17 120.1(4) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C19 C20 C15 119.6(4) . .
C19 C20 H20A 120.2 . .
C15 C20 H20A 120.2 . .
C26 C21 C22 119.6(4) . .
C26 C21 P2 120.6(3) . .
C22 C21 P2 119.7(3) . .
C21 C22 C23 120.0(4) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.4(4) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C23 C24 C25 119.4(4) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
C24 C25 C26 120.7(5) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C21 C26 C25 119.8(4) . .
C21 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C28 C27 S1 114.9(3) . .
C28 C27 H27A 108.5 . .
S1 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
S1 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C29 C28 C27 117.0(3) . .
C29 C28 H28A 108.0 . .
C27 C28 H28A 108.0 . .
C29 C28 H28B 108.0 . .
C27 C28 H28B 108.0 . .
H28A C28 H28B 107.3 . .
C28 C29 S2 115.2(2) . .
C28 C29 H29A 108.5 . .
S2 C29 H29A 108.5 . .
C28 C29 H29B 108.5 . .
S2 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
C35 C30 C31 117.4(5) . .
C35 C30 C36 122.7(6) . .
C31 C30 C36 120.0(6) . .
C35 C30 Ru1 71.2(3) . .
C31 C30 Ru1 69.5(3) . .
C36 C30 Ru1 128.8(6) . .
C32 C31 C30 121.3(5) . .
C32 C31 Ru1 71.3(3) . .
C30 C31 Ru1 72.6(3) . .
C32 C31 H31A 118.9 . .
C30 C31 H31A 118.9 . .
Ru1 C31 H31A 118.9 . .
C33 C32 C31 120.4(5) . .
C33 C32 Ru1 72.2(3) . .
C31 C32 Ru1 70.8(3) . .
C33 C32 H32A 119.3 . .
C31 C32 H32A 119.3 . .
Ru1 C32 H32A 119.3 . .
C34 C33 C32 118.4(5) . .
C34 C33 C39 121.7(7) . .
C32 C33 C39 119.9(7) . .
C34 C33 Ru1 71.2(3) . .
C32 C33 Ru1 70.2(3) . .
C39 C33 Ru1 130.1(9) . .
C33 C34 C35 120.9(5) . .
C33 C34 Ru1 71.7(3) . .
C35 C34 Ru1 71.4(3) . .
C33 C34 H34A 119.0 . .
C35 C34 H34A 119.0 . .
Ru1 C34 H34A 119.0 . .
C30 C35 C34 121.7(5) . .
C30 C35 Ru1 71.9(3) . .
C34 C35 Ru1 71.1(3) . .
C30 C35 H35A 118.4 . .
C34 C35 H35A 118.4 . .
Ru1 C35 H35A 118.4 . .
C30 C36 C37 109.4(7) . .
C30 C36 C38 113.4(7) . .
C37 C36 C38 111.4(7) . .
C30 C36 H36A 107.5 . .
C37 C36 H36A 107.5 . .
C38 C36 H36A 107.5 . .
C35B C30B C31B 117.9(6) . .
C35B C30B C36B 123.2(8) . .
C31B C30B C36B 118.9(8) . .
C35B C30B Ru1 71.1(4) . .
C31B C30B Ru1 69.7(3) . .
C36B C30B Ru1 128.8(9) . .
C32B C31B C30B 121.1(7) . .
C32B C31B Ru1 71.4(4) . .
C30B C31B Ru1 72.5(4) . .
C32B C31B H31B 119.0 . .
C30B C31B H31B 119.0 . .
Ru1 C31B H31B 119.0 . .
C31B C32B C33B 120.5(6) . .
C31B C32B Ru1 70.8(4) . .
C33B C32B Ru1 71.8(4) . .
C31B C32B H32B 119.1 . .
C33B C32B H32B 119.1 . .
Ru1 C32B H32B 119.1 . .
C34B C33B C32B 118.1(6) . .
C34B C33B C39B 120.5(9) . .
C32B C33B C39B 121.3(9) . .
C34B C33B Ru1 71.4(4) . .
C32B C33B Ru1 70.6(4) . .
C39B C33B Ru1 125.8(13) . .
C33B C34B C35B 121.2(7) . .
C33B C34B Ru1 71.4(4) . .
C35B C34B Ru1 71.3(4) . .
C33B C34B H34B 118.7 . .
C35B C34B H34B 118.7 . .
Ru1 C34B H34B 118.7 . .
C30B C35B C34B 121.2(7) . .
C30B C35B Ru1 72.1(4) . .
C34B C35B Ru1 71.2(4) . .
C30B C35B H35B 118.8 . .
C34B C35B H35B 118.8 . .
Ru1 C35B H35B 118.8 . .
C30B C36B C38B 113.9(9) . .
C30B C36B C37B 109.2(9) . .
C38B C36B C37B 111.9(9) . .
C30B C36B H36B 107.2 . .
C38B C36B H36B 107.2 . .
C37B C36B H36B 107.2 . .
C36B C37B H37D 109.5 . .
C36B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C36B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C36B C38B H38D 109.5 . .
C36B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C36B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C33B C39B H39D 109.5 . .
C33B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C33B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
O1 C40 C41 122.0(3) . 2
O1 C40 C41 122.0(3) . .
C41 C40 C41 116.1(7) 2 .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C31 2.178(5) .
Ru1 C31B 2.182(6) .
Ru1 C32 2.185(5) .
Ru1 C32B 2.190(6) .
Ru1 C34 2.205(5) .
Ru1 C34B 2.205(6) .
Ru1 C35B 2.205(6) .
Ru1 C33B 2.205(6) .
Ru1 C35 2.209(6) .
Ru1 C33 2.211(5) .
Ru1 C30 2.218(5) .
Ru1 C30B 2.218(6) .
Ni1 P1 2.1677(10) .
Ni1 P2 2.1733(10) .
Ni1 S2 2.2449(9) .
Ni1 S1 2.2532(10) .
P1 C7 1.814(5) .
P1 C7B 1.817(5) .
P1 C1B 1.824(6) .
P1 C1 1.832(4) .
P1 C13 1.848(4) .
P2 C15 1.810(3) .
P2 C21 1.816(4) .
P2 C14 1.830(4) .
S1 C27 1.837(4) .
S2 C29 1.831(4) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2A 0.9500 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C2B H2B 0.9500 .
C3B C4B 1.3900 .
C3B H3B 0.9500 .
C4B C5B 1.3900 .
C4B H4B 0.9500 .
C5B C6B 1.3900 .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C7B C8B 1.3900 .
C7B C12B 1.3900 .
C8B C9B 1.3900 .
C8B H8B 0.9500 .
C9B C10B 1.3900 .
C9B H9B 0.9500 .
C10B C11B 1.3900 .
C10B H10B 0.9500 .
C11B C12B 1.3900 .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13 C14 1.536(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.393(5) .
C15 C20 1.397(6) .
C16 C17 1.380(6) .
C16 H16A 0.9500 .
C17 C18 1.385(7) .
C17 H17A 0.9500 .
C18 C19 1.368(7) .
C18 H18A 0.9500 .
C19 C20 1.392(6) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C26 1.382(6) .
C21 C22 1.386(5) .
C22 C23 1.388(6) .
C22 H22A 0.9500 .
C23 C24 1.376(7) .
C23 H23A 0.9500 .
C24 C25 1.378(7) .
C24 H24A 0.9500 .
C25 C26 1.386(6) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.513(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.512(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.399(7) .
C30 C31 1.427(8) .
C30 C36 1.516(8) .
C31 C32 1.417(8) .
C31 H31A 1.0000 .
C32 C33 1.415(8) .
C32 H32A 1.0000 .
C33 C34 1.405(7) .
C33 C39 1.515(8) .
C34 C35 1.417(7) .
C34 H34A 1.0000 .
C35 H35A 1.0000 .
C36 C37 1.533(9) .
C36 C38 1.535(10) .
C36 H36A 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C30B C35B 1.397(8) .
C30B C31B 1.424(8) .
C30B C36B 1.518(9) .
C31B C32B 1.415(9) .
C31B H31B 1.0000 .
C32B C33B 1.417(9) .
C32B H32B 1.0000 .
C33B C34B 1.406(8) .
C33B C39B 1.513(9) .
C34B C35B 1.416(8) .
C34B H34B 1.0000 .
C35B H35B 1.0000 .
C36B C38B 1.530(11) .
C36B C37B 1.531(10) .
C36B H36B 1.0000 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
O1 C40 1.123(9) .
C40 C41 1.531(7) 2
C40 C41 1.531(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
