#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:24:16 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178649 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/60/4076005.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_4076005
loop_
_publ_author_name
'Cantat, Thibault'
'Demange, Matthieu'
'Mézailles, Nicolas'
'Ricard, Louis'
'Jean, Yves'
'Le Floch, Pascal'
_publ_section_title
;
 A Bis(thiophosphinoyl)methylene Ruthenium Carbene Complex: 
 Synthesis, X-ray Crystal Structure, and DFT Calculations of Its Thermally
 Promoted Reverse α-Hydride Migration Process
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4838
_journal_paper_doi               10.1021/om0504194
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C63 H54 Cl2 P4 Ru S2'
_chemical_formula_weight         1171.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.635(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.696(2)
_cell_length_b                   29.112(5)
_cell_length_c                   19.044(4)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     10915(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23542
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, Sheldrick 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         23550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0499
_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)+(0.0585P)²+37.5147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                20810
_reflns_number_total             23550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0504194si20050526_101358.cif
_cod_data_source_block           rucarbormet
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P21/c     '
_cod_database_code               4076005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.439454(18) -0.082391(12) -0.281989(18) 0.01521(8) Uani 1 1 d .
S1 S -0.52779(5) -0.02064(4) -0.27826(6) 0.0183(2) Uani 1 1 d .
S2 S -0.41864(6) -0.04885(4) -0.40722(6) 0.0186(2) Uani 1 1 d .
P1 P -0.45283(6) -0.00347(4) -0.21057(6) 0.0180(2) Uani 1 1 d .
P2 P -0.37645(6) -0.00041(4) -0.34656(6) 0.0167(2) Uani 1 1 d .
P3 P -0.34412(6) -0.12857(4) -0.26589(6) 0.0175(2) Uani 1 1 d .
P4 P -0.52485(6) -0.13382(4) -0.31249(6) 0.0183(2) Uani 1 1 d .
C1 C -0.3809(2) -0.01723(15) -0.2576(2) 0.0149(8) Uani 1 1 d .
H1 H -0.3444 -0.0336 -0.2356 0.018 Uiso 1 1 calc R
C2 C -0.4512(2) -0.04491(17) -0.1426(3) 0.0211(9) Uani 1 1 d .
C3 C -0.4514(2) -0.08824(16) -0.1749(2) 0.0186(9) Uani 1 1 d .
C4 C -0.4575(2) -0.12522(17) -0.1281(3) 0.0221(10) Uani 1 1 d .
H4 H -0.4592 -0.1556 -0.1461 0.026 Uiso 1 1 calc R
C5 C -0.4611(3) -0.11833(19) -0.0559(3) 0.0268(11) Uani 1 1 d .
H5 H -0.4651 -0.1441 -0.0258 0.032 Uiso 1 1 calc R
C6 C -0.4588(3) -0.07487(19) -0.0274(3) 0.0278(11) Uani 1 1 d .
H6 H -0.4603 -0.0709 0.0221 0.033 Uiso 1 1 calc R
C7 C -0.4544(2) -0.03697(18) -0.0707(3) 0.0237(10) Uani 1 1 d .
H7 H -0.4537 -0.0067 -0.0522 0.028 Uiso 1 1 calc R
C8 C -0.4605(3) 0.05330(17) -0.1729(3) 0.0245(10) Uani 1 1 d .
C9 C -0.5217(3) 0.07626(18) -0.1781(3) 0.0285(11) Uani 1 1 d .
H9 H -0.5600 0.0617 -0.1999 0.034 Uiso 1 1 calc R
C10 C -0.5275(4) 0.12026(19) -0.1518(3) 0.0381(14) Uani 1 1 d .
H10 H -0.5698 0.1359 -0.1550 0.046 Uiso 1 1 calc R
C11 C -0.4719(4) 0.1412(2) -0.1208(3) 0.0457(16) Uani 1 1 d .
H11 H -0.4753 0.1720 -0.1046 0.055 Uiso 1 1 calc R
C12 C -0.4107(4) 0.1179(2) -0.1131(4) 0.0464(16) Uani 1 1 d .
H12 H -0.3728 0.1322 -0.0901 0.056 Uiso 1 1 calc R
C13 C -0.4053(3) 0.0737(2) -0.1393(3) 0.0374(13) Uani 1 1 d .
H13 H -0.3637 0.0574 -0.1341 0.045 Uiso 1 1 calc R
C14 C -0.2876(2) 0.00753(16) -0.3638(3) 0.0213(9) Uani 1 1 d .
C15 C -0.2594(3) -0.0126(2) -0.4224(3) 0.0287(11) Uani 1 1 d .
H15 H -0.2870 -0.0303 -0.4539 0.034 Uiso 1 1 calc R
C16 C -0.1913(3) -0.0067(2) -0.4348(3) 0.0387(14) Uani 1 1 d .
H16 H -0.1719 -0.0211 -0.4742 0.046 Uiso 1 1 calc R
C17 C -0.1512(3) 0.0198(2) -0.3909(4) 0.0423(15) Uani 1 1 d .
H17 H -0.1047 0.0243 -0.4009 0.051 Uiso 1 1 calc R
C18 C -0.1781(3) 0.0397(2) -0.3322(3) 0.0352(13) Uani 1 1 d .
H18 H -0.1500 0.0574 -0.3011 0.042 Uiso 1 1 calc R
C19 C -0.2465(3) 0.03389(19) -0.3187(3) 0.0278(11) Uani 1 1 d .
H19 H -0.2654 0.0479 -0.2787 0.033 Uiso 1 1 calc R
C20 C -0.4160(2) 0.05504(16) -0.3630(2) 0.0204(9) Uani 1 1 d .
C21 C -0.4625(2) 0.06111(17) -0.4180(3) 0.0233(10) Uani 1 1 d .
H21 H -0.4742 0.0360 -0.4477 0.028 Uiso 1 1 calc R
C22 C -0.4919(3) 0.10383(18) -0.4301(3) 0.0271(11) Uani 1 1 d .
H22 H -0.5223 0.1082 -0.4692 0.032 Uiso 1 1 calc R
C23 C -0.4771(3) 0.13971(19) -0.3856(3) 0.0327(12) Uani 1 1 d .
H23 H -0.4973 0.1689 -0.3940 0.039 Uiso 1 1 calc R
C24 C -0.4329(3) 0.13366(18) -0.3285(3) 0.0317(12) Uani 1 1 d .
H24 H -0.4241 0.1584 -0.2970 0.038 Uiso 1 1 calc R
C25 C -0.4015(3) 0.09139(18) -0.3173(3) 0.0283(11) Uani 1 1 d .
H25 H -0.3704 0.0873 -0.2788 0.034 Uiso 1 1 calc R
C26 C -0.2795(2) -0.09881(16) -0.2098(3) 0.0209(9) Uani 1 1 d .
C27 C -0.2232(3) -0.07846(19) -0.2406(3) 0.0321(12) Uani 1 1 d .
H27 H -0.2156 -0.0828 -0.2892 0.039 Uiso 1 1 calc R
C28 C -0.1792(3) -0.0522(2) -0.2005(4) 0.0393(14) Uani 1 1 d .
H28 H -0.1425 -0.0373 -0.2226 0.047 Uiso 1 1 calc R
C29 C -0.1863(3) -0.0467(2) -0.1302(4) 0.0441(15) Uani 1 1 d .
H29 H -0.1536 -0.0300 -0.1029 0.053 Uiso 1 1 calc R
C30 C -0.2422(3) -0.0660(2) -0.0993(3) 0.0385(13) Uani 1 1 d .
H30 H -0.2482 -0.0624 -0.0503 0.046 Uiso 1 1 calc R
C31 C -0.2892(3) -0.09040(18) -0.1390(3) 0.0278(11) Uani 1 1 d .
H31 H -0.3289 -0.1017 -0.1176 0.033 Uiso 1 1 calc R
C32 C -0.2873(2) -0.14779(17) -0.3360(3) 0.0232(10) Uani 1 1 d .
C33 C -0.2357(3) -0.17863(17) -0.3198(3) 0.0249(10) Uani 1 1 d .
H33 H -0.2321 -0.1913 -0.2738 0.030 Uiso 1 1 calc R
C34 C -0.1890(3) -0.19131(19) -0.3696(3) 0.0313(12) Uani 1 1 d .
H34 H -0.1534 -0.2121 -0.3575 0.038 Uiso 1 1 calc R
C35 C -0.1945(3) -0.17370(19) -0.4364(3) 0.0329(12) Uani 1 1 d .
H35 H -0.1630 -0.1826 -0.4707 0.039 Uiso 1 1 calc R
C36 C -0.2454(3) -0.1433(2) -0.4536(3) 0.0368(13) Uani 1 1 d .
H36 H -0.2488 -0.1311 -0.4998 0.044 Uiso 1 1 calc R
C37 C -0.2920(3) -0.13024(18) -0.4038(3) 0.0288(11) Uani 1 1 d .
H37 H -0.3272 -0.1092 -0.4162 0.035 Uiso 1 1 calc R
C38 C -0.3543(2) -0.18555(15) -0.2232(3) 0.0201(9) Uani 1 1 d .
C39 C -0.3370(3) -0.19598(19) -0.1551(3) 0.0314(12) Uani 1 1 d .
H39 H -0.3161 -0.1733 -0.1258 0.038 Uiso 1 1 calc R
C40 C -0.3496(3) -0.2395(2) -0.1280(3) 0.0404(15) Uani 1 1 d .
H40 H -0.3382 -0.2460 -0.0802 0.048 Uiso 1 1 calc R
C41 C -0.3778(3) -0.27278(19) -0.1691(4) 0.0402(15) Uani 1 1 d .
H41 H -0.3868 -0.3022 -0.1501 0.048 Uiso 1 1 calc R
C42 C -0.3931(3) -0.26360(19) -0.2384(4) 0.0407(14) Uani 1 1 d .
H42 H -0.4110 -0.2872 -0.2681 0.049 Uiso 1 1 calc R
C43 C -0.3827(3) -0.22010(18) -0.2651(3) 0.0355(13) Uani 1 1 d .
H43 H -0.3950 -0.2137 -0.3127 0.043 Uiso 1 1 calc R
C44 C -0.5628(3) -0.16492(17) -0.2411(3) 0.0263(10) Uani 1 1 d .
C45 C -0.5973(3) -0.1390(2) -0.1919(3) 0.0328(12) Uani 1 1 d .
H45 H -0.6015 -0.1067 -0.1985 0.039 Uiso 1 1 calc R
C46 C -0.6255(3) -0.1592(2) -0.1334(3) 0.0419(15) Uani 1 1 d .
H46 H -0.6504 -0.1411 -0.1016 0.050 Uiso 1 1 calc R
C47 C -0.6172(4) -0.2052(3) -0.1221(3) 0.0467(16) Uani 1 1 d .
H47 H -0.6357 -0.2191 -0.0818 0.056 Uiso 1 1 calc R
C48 C -0.5824(4) -0.2312(2) -0.1682(4) 0.0440(15) Uani 1 1 d .
H48 H -0.5768 -0.2631 -0.1596 0.053 Uiso 1 1 calc R
C49 C -0.5546(3) -0.21163(19) -0.2284(3) 0.0370(13) Uani 1 1 d .
H49 H -0.5303 -0.2302 -0.2602 0.044 Uiso 1 1 calc R
C50 C -0.5127(3) -0.17746(17) -0.3801(3) 0.0231(10) Uani 1 1 d .
C51 C -0.4546(3) -0.17585(18) -0.4189(3) 0.0279(11) Uani 1 1 d .
H51 H -0.4212 -0.1531 -0.4084 0.033 Uiso 1 1 calc R
C52 C -0.4440(3) -0.2066(2) -0.4727(3) 0.0363(13) Uani 1 1 d .
H52 H -0.4034 -0.2049 -0.4984 0.044 Uiso 1 1 calc R
C53 C -0.4921(4) -0.2398(2) -0.4894(3) 0.0430(16) Uani 1 1 d .
H53 H -0.4845 -0.2613 -0.5258 0.052 Uiso 1 1 calc R
C54 C -0.5513(4) -0.24115(19) -0.4523(3) 0.0399(15) Uani 1 1 d .
H54 H -0.5850 -0.2634 -0.4640 0.048 Uiso 1 1 calc R
C55 C -0.5621(3) -0.21035(18) -0.3981(3) 0.0317(12) Uani 1 1 d .
H55 H -0.6031 -0.2116 -0.3732 0.038 Uiso 1 1 calc R
C56 C -0.6018(2) -0.10719(16) -0.3527(3) 0.0220(10) Uani 1 1 d .
C57 C -0.6675(3) -0.1181(2) -0.3353(3) 0.0343(13) Uani 1 1 d .
H57 H -0.6743 -0.1400 -0.2992 0.041 Uiso 1 1 calc R
C58 C -0.7237(3) -0.0983(2) -0.3685(4) 0.0436(15) Uani 1 1 d .
H58 H -0.7682 -0.1062 -0.3546 0.052 Uiso 1 1 calc R
C59 C -0.7146(3) -0.0668(2) -0.4222(3) 0.0351(13) Uani 1 1 d .
H59 H -0.7527 -0.0533 -0.4459 0.042 Uiso 1 1 calc R
C60 C -0.6494(3) -0.05524(18) -0.4409(3) 0.0279(11) Uani 1 1 d .
H60 H -0.6426 -0.0334 -0.4772 0.034 Uiso 1 1 calc R
C61 C -0.5941(3) -0.07543(17) -0.4069(3) 0.0242(10) Uani 1 1 d .
H61 H -0.5497 -0.0675 -0.4207 0.029 Uiso 1 1 calc R
Ru2 Ru -0.075969(18) -0.411067(12) -0.272784(18) 0.01594(8) Uani 1 1 d .
S3 S 0.01954(6) -0.46846(4) -0.27264(6) 0.0213(2) Uani 1 1 d .
S4 S -0.10190(6) -0.43621(4) -0.40034(6) 0.0210(2) Uani 1 1 d .
P5 P -0.05168(6) -0.49294(4) -0.21103(6) 0.0202(2) Uani 1 1 d .
P6 P -0.13273(6) -0.49175(4) -0.34934(6) 0.0180(2) Uani 1 1 d .
P7 P -0.17318(6) -0.36831(4) -0.25677(6) 0.0176(2) Uani 1 1 d .
P8 P 0.00415(6) -0.35596(4) -0.30174(7) 0.0198(2) Uani 1 1 d .
C62 C -0.1262(2) -0.47928(16) -0.2585(3) 0.0209(9) Uani 1 1 d .
H62 H -0.1631 -0.4652 -0.2356 0.025 Uiso 1 1 calc R
C63 C -0.0535(2) -0.45537(17) -0.1378(2) 0.0203(9) Uani 1 1 d .
C64 C -0.0598(2) -0.41060(16) -0.1646(2) 0.0181(9) Uani 1 1 d .
C65 C -0.0594(2) -0.37527(17) -0.1139(3) 0.0227(10) Uani 1 1 d .
H65 H -0.0637 -0.3442 -0.1287 0.027 Uiso 1 1 calc R
C66 C -0.0528(3) -0.38514(19) -0.0429(3) 0.0273(11) Uani 1 1 d .
H66 H -0.0523 -0.3606 -0.0100 0.033 Uiso 1 1 calc R
C67 C -0.0470(3) -0.4302(2) -0.0184(3) 0.0304(12) Uani 1 1 d .
H67 H -0.0431 -0.4363 0.0306 0.036 Uiso 1 1 calc R
C68 C -0.0470(2) -0.46572(18) -0.0661(3) 0.0255(10) Uani 1 1 d .
H68 H -0.0427 -0.4966 -0.0507 0.031 Uiso 1 1 calc R
C69 C -0.0396(3) -0.55204(18) -0.1831(3) 0.0284(11) Uani 1 1 d .
C70 C 0.0162(4) -0.5757(2) -0.2020(5) 0.067(3) Uani 1 1 d .
H70 H 0.0491 -0.5612 -0.2302 0.081 Uiso 1 1 calc R
C71 C 0.0259(5) -0.6206(3) -0.1808(5) 0.079(3) Uani 1 1 d .
H71 H 0.0651 -0.6368 -0.1949 0.094 Uiso 1 1 calc R
C72 C -0.0199(4) -0.6418(2) -0.1402(4) 0.060(2) Uani 1 1 d .
H72 H -0.0133 -0.6728 -0.1263 0.072 Uiso 1 1 calc R
C73 C -0.0760(4) -0.6178(2) -0.1193(4) 0.058(2) Uani 1 1 d .
H73 H -0.1080 -0.6325 -0.0903 0.069 Uiso 1 1 calc R
C74 C -0.0867(3) -0.5725(2) -0.1399(4) 0.0420(15) Uani 1 1 d .
H74 H -0.1252 -0.5560 -0.1249 0.050 Uiso 1 1 calc R
C75 C -0.0891(3) -0.54331(18) -0.3758(3) 0.0255(10) Uani 1 1 d .
C76 C -0.0284(3) -0.5413(2) -0.4103(3) 0.0281(11) Uani 1 1 d .
H76 H -0.0089 -0.5123 -0.4204 0.034 Uiso 1 1 calc R
C77 C 0.0047(3) -0.5813(2) -0.4303(3) 0.0393(14) Uani 1 1 d .
H77 H 0.0475 -0.5797 -0.4519 0.047 Uiso 1 1 calc R
C78 C -0.0253(4) -0.6229(2) -0.4184(4) 0.0554(19) Uani 1 1 d .
H78 H -0.0032 -0.6503 -0.4323 0.066 Uiso 1 1 calc R
C79 C -0.0876(4) -0.6256(2) -0.3864(5) 0.061(2) Uani 1 1 d .
H79 H -0.1089 -0.6545 -0.3798 0.074 Uiso 1 1 calc R
C80 C -0.1180(3) -0.5859(2) -0.3643(4) 0.0453(17) Uani 1 1 d .
H80 H -0.1597 -0.5877 -0.3406 0.054 Uiso 1 1 calc R
C81 C -0.2202(2) -0.50495(16) -0.3719(3) 0.0219(10) Uani 1 1 d .
C82 C -0.2690(3) -0.5134(2) -0.3224(3) 0.0331(12) Uani 1 1 d .
H82 H -0.2571 -0.5131 -0.2737 0.040 Uiso 1 1 calc R
C83 C -0.3361(3) -0.5224(2) -0.3449(4) 0.0403(14) Uani 1 1 d .
H83 H -0.3697 -0.5278 -0.3112 0.048 Uiso 1 1 calc R
C84 C -0.3534(3) -0.5235(2) -0.4137(4) 0.0427(15) Uani 1 1 d .
H84 H -0.3988 -0.5303 -0.4283 0.051 Uiso 1 1 calc R
C85 C -0.3052(3) -0.5147(2) -0.4629(3) 0.0382(14) Uani 1 1 d .
H85 H -0.3177 -0.5150 -0.5115 0.046 Uiso 1 1 calc R
C86 C -0.2394(3) -0.50548(19) -0.4423(3) 0.0279(11) Uani 1 1 d .
H86 H -0.2066 -0.4994 -0.4767 0.034 Uiso 1 1 calc R
C87 C -0.2268(2) -0.35011(16) -0.3328(2) 0.0181(9) Uani 1 1 d .
C88 C -0.2541(3) -0.38416(19) -0.3770(3) 0.0277(11) Uani 1 1 d .
H88 H -0.2424 -0.4154 -0.3685 0.033 Uiso 1 1 calc R
C89 C -0.2970(3) -0.3736(2) -0.4320(3) 0.0343(13) Uani 1 1 d .
H89 H -0.3147 -0.3974 -0.4615 0.041 Uiso 1 1 calc R
C90 C -0.3150(3) -0.3283(2) -0.4452(3) 0.0343(13) Uani 1 1 d .
H90 H -0.3450 -0.3210 -0.4835 0.041 Uiso 1 1 calc R
C91 C -0.2892(3) -0.2940(2) -0.4026(3) 0.0387(14) Uani 1 1 d .
H91 H -0.3008 -0.2629 -0.4117 0.046 Uiso 1 1 calc R
C92 C -0.2460(3) -0.30523(18) -0.3461(3) 0.0294(11) Uani 1 1 d .
H92 H -0.2293 -0.2815 -0.3160 0.035 Uiso 1 1 calc R
C93 C -0.1649(2) -0.31350(16) -0.2089(3) 0.0220(10) Uani 1 1 d .
C94 C -0.1961(3) -0.30500(19) -0.1455(3) 0.0304(11) Uani 1 1 d .
H94 H -0.2233 -0.3281 -0.1251 0.036 Uiso 1 1 calc R
C95 C -0.1877(3) -0.2633(2) -0.1122(3) 0.0380(14) Uani 1 1 d .
H95 H -0.2087 -0.2585 -0.0685 0.046 Uiso 1 1 calc R
C96 C -0.1501(3) -0.2285(2) -0.1402(3) 0.0375(13) Uani 1 1 d .
H96 H -0.1458 -0.1997 -0.1171 0.045 Uiso 1 1 calc R
C97 C -0.1186(3) -0.23654(18) -0.2029(3) 0.0328(12) Uani 1 1 d .
H97 H -0.0923 -0.2130 -0.2234 0.039 Uiso 1 1 calc R
C98 C -0.1253(3) -0.27919(18) -0.2364(3) 0.0255(10) Uani 1 1 d .
H98 H -0.1022 -0.2846 -0.2787 0.031 Uiso 1 1 calc R
C99 C -0.2406(2) -0.39603(16) -0.2054(2) 0.0202(9) Uani 1 1 d .
C100 C -0.2235(2) -0.42447(17) -0.1490(3) 0.0226(10) Uani 1 1 d .
H100 H -0.1770 -0.4302 -0.1376 0.027 Uiso 1 1 calc R
C101 C -0.2732(3) -0.4446(2) -0.1093(3) 0.0293(11) Uani 1 1 d .
H101 H -0.2606 -0.4646 -0.0718 0.035 Uiso 1 1 calc R
C102 C -0.3408(3) -0.4359(2) -0.1240(3) 0.0311(12) Uani 1 1 d .
H102 H -0.3749 -0.4500 -0.0970 0.037 Uiso 1 1 calc R
C103 C -0.3585(3) -0.4066(2) -0.1781(3) 0.0316(12) Uani 1 1 d .
H103 H -0.4049 -0.3999 -0.1879 0.038 Uiso 1 1 calc R
C104 C -0.3083(3) -0.38669(19) -0.2185(3) 0.0276(11) Uani 1 1 d .
H104 H -0.3211 -0.3664 -0.2557 0.033 Uiso 1 1 calc R
C105 C -0.0132(3) -0.31636(18) -0.3752(3) 0.0255(10) Uani 1 1 d .
C106 C -0.0757(3) -0.31585(19) -0.4086(3) 0.0294(11) Uani 1 1 d .
H106 H -0.1102 -0.3359 -0.3931 0.035 Uiso 1 1 calc R
C107 C -0.0897(3) -0.2865(2) -0.4649(3) 0.0365(13) Uani 1 1 d .
H107 H -0.1336 -0.2864 -0.4869 0.044 Uiso 1 1 calc R
C108 C -0.0398(4) -0.2577(2) -0.4888(3) 0.0397(14) Uani 1 1 d .
H108 H -0.0490 -0.2374 -0.5269 0.048 Uiso 1 1 calc R
C109 C 0.0233(3) -0.2587(2) -0.4566(3) 0.0402(14) Uani 1 1 d .
H109 H 0.0579 -0.2391 -0.4730 0.048 Uiso 1 1 calc R
C110 C 0.0375(3) -0.2877(2) -0.4010(3) 0.0357(13) Uani 1 1 d .
H110 H 0.0818 -0.2882 -0.3800 0.043 Uiso 1 1 calc R
C111 C 0.0405(3) -0.3180(2) -0.2330(3) 0.0314(12) Uani 1 1 d .
C112 C 0.0381(3) -0.2705(2) -0.2363(4) 0.0430(16) Uani 1 1 d .
H112 H 0.0183 -0.2565 -0.2770 0.052 Uiso 1 1 calc R
C113 C 0.0629(4) -0.2430(3) -0.1840(5) 0.063(2) Uani 1 1 d .
H113 H 0.0592 -0.2106 -0.1874 0.075 Uiso 1 1 calc R
C114 C 0.0927(4) -0.2626(3) -0.1275(5) 0.065(3) Uani 1 1 d .
H114 H 0.1119 -0.2437 -0.0915 0.078 Uiso 1 1 calc R
C115 C 0.0962(4) -0.3102(3) -0.1205(4) 0.058(2) Uani 1 1 d .
H115 H 0.1167 -0.3236 -0.0796 0.070 Uiso 1 1 calc R
C116 C 0.0691(3) -0.3384(3) -0.1745(3) 0.0442(16) Uani 1 1 d .
H116 H 0.0706 -0.3709 -0.1704 0.053 Uiso 1 1 calc R
C117 C 0.0825(2) -0.38113(16) -0.3365(3) 0.0226(10) Uani 1 1 d .
C118 C 0.1472(2) -0.37328(19) -0.3081(3) 0.0262(11) Uani 1 1 d .
H118 H 0.1528 -0.3553 -0.2667 0.031 Uiso 1 1 calc R
C119 C 0.2037(3) -0.3916(2) -0.3402(3) 0.0349(13) Uani 1 1 d .
H119 H 0.2478 -0.3866 -0.3200 0.042 Uiso 1 1 calc R
C120 C 0.1963(3) -0.4170(2) -0.4009(3) 0.0384(14) Uani 1 1 d .
H120 H 0.2351 -0.4292 -0.4229 0.046 Uiso 1 1 calc R
C121 C 0.1323(3) -0.4247(2) -0.4298(3) 0.0359(13) Uani 1 1 d .
H121 H 0.1270 -0.4424 -0.4715 0.043 Uiso 1 1 calc R
C122 C 0.0756(3) -0.4068(2) -0.3979(3) 0.0300(11) Uani 1 1 d .
H122 H 0.0317 -0.4120 -0.4183 0.036 Uiso 1 1 calc R
Cl1 Cl 0.26493(10) -0.33694(7) -0.15669(10) 0.0543(4) Uani 1 1 d .
Cl2 Cl -0.73855(13) -0.28335(8) -0.00162(13) 0.0723(6) Uani 1 1 d .
C123 C 0.2791(4) -0.3626(2) -0.0726(4) 0.0464(16) Uani 1 1 d .
H12A H 0.2350 -0.3718 -0.0533 0.056 Uiso 1 1 calc R
H12B H 0.3070 -0.3907 -0.0777 0.056 Uiso 1 1 calc R
C124 C -0.6857(4) -0.1696(2) -0.5230(4) 0.0525(18) Uani 1 1 d .
H12C H -0.6723 -0.1529 -0.4795 0.063 Uiso 1 1 calc R
H12D H -0.6439 -0.1812 -0.5445 0.063 Uiso 1 1 calc R
Cl3 Cl -0.69295(19) -0.28946(9) -0.32145(16) 0.1026(10) Uani 1 1 d .
Cl4 Cl -0.19105(18) -0.67614(13) -0.2513(3) 0.152(2) Uani 1 1 d .
C125 C -0.7584(9) -0.2444(6) -0.3153(8) 0.143(6) Uani 1 1 d .
H12E H -0.7498 -0.2199 -0.3499 0.171 Uiso 1 1 calc R
H12F H -0.8038 -0.2577 -0.3262 0.171 Uiso 1 1 calc R
C126 C -0.7573(7) -0.2266(4) -0.2504(7) 0.108(4) Uani 1 1 d .
H12G H -0.7100 -0.2187 -0.2360 0.129 Uiso 1 1 calc R
H12H H -0.7745 -0.2495 -0.2169 0.129 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
C3 Ru1 C1 86.48(16) . .
C3 Ru1 P4 95.26(13) . .
C1 Ru1 P4 163.22(11) . .
C3 Ru1 P3 86.37(12) . .
C1 Ru1 P3 93.01(11) . .
P4 Ru1 P3 103.76(4) . .
C3 Ru1 S1 86.10(12) . .
C1 Ru1 S1 75.11(11) . .
P4 Ru1 S1 88.34(4) . .
P3 Ru1 S1 166.29(4) . .
C3 Ru1 S2 162.58(13) . .
C1 Ru1 S2 77.42(11) . .
P4 Ru1 S2 98.29(4) . .
P3 Ru1 S2 100.89(4) . .
S1 Ru1 S2 83.41(4) . .
C3 Ru1 P1 63.60(13) . .
C1 Ru1 P1 40.15(11) . .
P4 Ru1 P1 126.83(4) . .
P3 Ru1 P1 121.25(4) . .
S1 Ru1 P1 45.05(4) . .
S2 Ru1 P1 99.33(4) . .
P1 S1 Ru1 72.32(5) . .
P2 S2 Ru1 79.00(5) . .
C1 P1 C2 102.8(2) . .
C1 P1 C8 119.4(2) . .
C2 P1 C8 109.5(2) . .
C1 P1 S1 102.00(16) . .
C2 P1 S1 107.41(17) . .
C8 P1 S1 114.57(18) . .
C1 P1 Ru1 56.71(15) . .
C2 P1 Ru1 77.70(16) . .
C8 P1 Ru1 172.80(17) . .
S1 P1 Ru1 62.63(4) . .
C1 P2 C14 106.5(2) . .
C1 P2 C20 112.2(2) . .
C14 P2 C20 105.6(2) . .
C1 P2 S2 109.21(16) . .
C14 P2 S2 112.10(18) . .
C20 P2 S2 111.12(17) . .
C26 P3 C32 97.9(2) . .
C26 P3 C38 104.2(2) . .
C32 P3 C38 96.9(2) . .
C26 P3 Ru1 110.17(15) . .
C32 P3 Ru1 125.61(17) . .
C38 P3 Ru1 118.46(14) . .
C44 P4 C50 104.2(2) . .
C44 P4 C56 99.8(2) . .
C50 P4 C56 97.0(2) . .
C44 P4 Ru1 116.58(17) . .
C50 P4 Ru1 121.16(17) . .
C56 P4 Ru1 114.45(16) . .
P1 C1 P2 119.4(2) . .
P1 C1 Ru1 83.14(17) . .
P2 C1 Ru1 94.25(19) . .
P1 C1 H1 120.3 . .
P2 C1 H1 120.3 . .
Ru1 C1 H1 92.6 . .
C7 C2 C3 125.5(5) . .
C7 C2 P1 127.3(4) . .
C3 C2 P1 107.0(3) . .
C2 C3 C4 114.2(4) . .
C2 C3 Ru1 111.1(3) . .
C4 C3 Ru1 134.7(4) . .
C5 C4 C3 121.6(5) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 121.4(5) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.9(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 117.4(5) . .
C6 C7 H7 121.3 . .
C2 C7 H7 121.3 . .
C9 C8 C13 120.0(5) . .
C9 C8 P1 119.9(4) . .
C13 C8 P1 120.2(4) . .
C8 C9 C10 120.4(6) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 119.6(6) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.4(6) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C8 C13 C12 119.9(6) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C19 119.3(5) . .
C15 C14 P2 120.2(4) . .
C19 C14 P2 120.5(4) . .
C16 C15 C14 119.8(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 120.8(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C19 119.7(5) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C14 120.2(5) . .
C18 C19 H19 119.9 . .
C14 C19 H19 119.9 . .
C21 C20 C25 119.7(5) . .
C21 C20 P2 121.0(4) . .
C25 C20 P2 119.3(4) . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.9(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.4(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 120.0(5) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C20 119.6(5) . .
C24 C25 H25 120.2 . .
C20 C25 H25 120.2 . .
C31 C26 C27 117.7(5) . .
C31 C26 P3 122.1(4) . .
C27 C26 P3 119.6(4) . .
C28 C27 C26 119.8(5) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C29 C28 C27 122.1(6) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C29 C30 118.5(6) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C26 121.0(5) . .
C30 C31 H31 119.5 . .
C26 C31 H31 119.5 . .
C33 C32 C37 118.4(5) . .
C33 C32 P3 119.3(4) . .
C37 C32 P3 122.2(4) . .
C32 C33 C34 121.0(5) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C35 C34 C33 119.8(5) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C36 C35 C34 120.0(5) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.4(5) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C32 C37 C36 120.3(5) . .
C32 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C39 C38 C43 118.0(5) . .
C39 C38 P3 125.9(4) . .
C43 C38 P3 116.1(4) . .
C38 C39 C40 120.7(6) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 120.8(6) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C42 119.5(5) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C41 C42 C43 120.1(6) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C38 120.9(6) . .
C42 C43 H43 119.6 . .
C38 C43 H43 119.6 . .
C49 C44 C45 118.1(5) . .
C49 C44 P4 124.7(5) . .
C45 C44 P4 116.9(4) . .
C46 C45 C44 121.5(6) . .
C46 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C47 C46 C45 119.5(6) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C48 C47 C46 120.3(6) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 121.2(6) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C44 C49 C48 119.4(6) . .
C44 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C51 C50 C55 118.2(5) . .
C51 C50 P4 118.7(4) . .
C55 C50 P4 122.9(4) . .
C52 C51 C50 121.4(5) . .
C52 C51 H51 119.3 . .
C50 C51 H51 119.3 . .
C51 C52 C53 120.3(6) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 119.1(5) . .
C54 C53 H53 120.5 . .
C52 C53 H53 120.5 . .
C53 C54 C55 120.7(6) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C54 C55 C50 120.2(6) . .
C54 C55 H55 119.9 . .
C50 C55 H55 119.9 . .
C57 C56 C61 116.8(5) . .
C57 C56 P4 124.5(4) . .
C61 C56 P4 118.7(4) . .
C56 C57 C58 122.4(5) . .
C56 C57 H57 118.8 . .
C58 C57 H57 118.8 . .
C57 C58 C59 119.5(5) . .
C57 C58 H58 120.2 . .
C59 C58 H58 120.2 . .
C60 C59 C58 119.4(5) . .
C60 C59 H59 120.3 . .
C58 C59 H59 120.3 . .
C61 C60 C59 120.0(5) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C56 121.9(5) . .
C60 C61 H61 119.1 . .
C56 C61 H61 119.1 . .
C64 Ru2 C62 86.61(18) . .
C64 Ru2 P7 88.25(13) . .
C62 Ru2 P7 95.22(13) . .
C64 Ru2 P8 98.34(13) . .
C62 Ru2 P8 160.94(13) . .
P7 Ru2 P8 103.29(5) . .
C64 Ru2 S3 84.84(13) . .
C62 Ru2 S3 75.16(13) . .
P7 Ru2 S3 168.44(4) . .
P8 Ru2 S3 86.90(4) . .
C64 Ru2 S4 163.56(13) . .
C62 Ru2 S4 77.64(13) . .
P7 Ru2 S4 97.75(4) . .
P8 Ru2 S4 95.16(4) . .
S3 Ru2 S4 86.58(4) . .
C64 Ru2 P5 63.41(13) . .
C62 Ru2 P5 40.18(12) . .
P7 Ru2 P5 123.79(4) . .
P8 Ru2 P5 126.87(4) . .
S3 Ru2 P5 44.66(4) . .
S4 Ru2 P5 100.85(4) . .
P5 S3 Ru2 72.44(5) . .
P6 S4 Ru2 79.96(5) . .
C62 P5 C63 103.3(2) . .
C62 P5 C69 117.9(2) . .
C63 P5 C69 111.1(2) . .
C62 P5 S3 102.10(17) . .
C63 P5 S3 105.91(17) . .
C69 P5 S3 115.12(19) . .
C62 P5 Ru2 55.73(15) . .
C63 P5 Ru2 77.92(16) . .
C69 P5 Ru2 170.66(18) . .
S3 P5 Ru2 62.90(5) . .
C62 P6 C81 108.6(2) . .
C62 P6 C75 114.9(2) . .
C81 P6 C75 102.4(2) . .
C62 P6 S4 107.21(16) . .
C81 P6 S4 111.05(17) . .
C75 P6 S4 112.64(18) . .
C93 P7 C87 100.4(2) . .
C93 P7 C99 99.8(2) . .
C87 P7 C99 97.8(2) . .
C93 P7 Ru2 118.00(16) . .
C87 P7 Ru2 120.61(15) . .
C99 P7 Ru2 116.32(16) . .
C105 P8 C111 103.0(3) . .
C105 P8 C117 96.6(2) . .
C111 P8 C117 100.4(2) . .
C105 P8 Ru2 120.00(17) . .
C111 P8 Ru2 119.84(18) . .
C117 P8 Ru2 112.97(16) . .
P5 C62 P6 119.7(3) . .
P5 C62 Ru2 84.09(19) . .
P6 C62 Ru2 94.8(2) . .
P5 C62 H62 120.1 . .
P6 C62 H62 120.1 . .
Ru2 C62 H62 91.1 . .
C68 C63 C64 124.0(4) . .
C68 C63 P5 129.1(4) . .
C64 C63 P5 106.8(3) . .
C63 C64 C65 115.4(4) . .
C63 C64 Ru2 111.4(3) . .
C65 C64 Ru2 133.0(4) . .
C66 C65 C64 121.1(5) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C67 121.8(5) . .
C65 C66 H66 119.1 . .
C67 C66 H66 119.1 . .
C68 C67 C66 119.1(5) . .
C68 C67 H67 120.5 . .
C66 C67 H67 120.5 . .
C67 C68 C63 118.7(5) . .
C67 C68 H68 120.6 . .
C63 C68 H68 120.6 . .
C70 C69 C74 119.9(5) . .
C70 C69 P5 120.3(5) . .
C74 C69 P5 119.7(4) . .
C69 C70 C71 120.6(7) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C72 C71 C70 120.8(7) . .
C72 C71 H71 119.6 . .
C70 C71 H71 119.6 . .
C71 C72 C73 119.2(6) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C72 C73 C74 121.0(7) . .
C72 C73 H73 119.5 . .
C74 C73 H73 119.5 . .
C73 C74 C69 118.4(6) . .
C73 C74 H74 120.8 . .
C69 C74 H74 120.8 . .
C80 C75 C76 118.5(5) . .
C80 C75 P6 120.0(4) . .
C76 C75 P6 121.5(4) . .
C75 C76 C77 120.9(5) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C78 C77 C76 119.1(6) . .
C78 C77 H77 120.5 . .
C76 C77 H77 120.5 . .
C77 C78 C79 121.0(6) . .
C77 C78 H78 119.5 . .
C79 C78 H78 119.5 . .
C80 C79 C78 119.0(7) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
C79 C80 C75 121.4(6) . .
C79 C80 H80 119.3 . .
C75 C80 H80 119.3 . .
C86 C81 C82 118.8(5) . .
C86 C81 P6 117.8(4) . .
C82 C81 P6 123.4(4) . .
C81 C82 C83 119.3(6) . .
C81 C82 H82 120.3 . .
C83 C82 H82 120.3 . .
C84 C83 C82 120.9(6) . .
C84 C83 H83 119.6 . .
C82 C83 H83 119.6 . .
C83 C84 C85 119.9(6) . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C86 C85 C84 120.4(6) . .
C86 C85 H85 119.8 . .
C84 C85 H85 119.8 . .
C85 C86 C81 120.7(5) . .
C85 C86 H86 119.7 . .
C81 C86 H86 119.7 . .
C92 C87 C88 117.5(4) . .
C92 C87 P7 124.3(4) . .
C88 C87 P7 118.1(4) . .
C89 C88 C87 121.5(5) . .
C89 C88 H88 119.2 . .
C87 C88 H88 119.2 . .
C88 C89 C90 120.2(5) . .
C88 C89 H89 119.9 . .
C90 C89 H89 119.9 . .
C91 C90 C89 119.7(5) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
C90 C91 C92 119.6(5) . .
C90 C91 H91 120.2 . .
C92 C91 H91 120.2 . .
C87 C92 C91 121.4(5) . .
C87 C92 H92 119.3 . .
C91 C92 H92 119.3 . .
C98 C93 C94 118.0(5) . .
C98 C93 P7 118.8(4) . .
C94 C93 P7 123.2(4) . .
C95 C94 C93 120.4(5) . .
C95 C94 H94 119.8 . .
C93 C94 H94 119.8 . .
C96 C95 C94 122.0(6) . .
C96 C95 H95 119.0 . .
C94 C95 H95 119.0 . .
C95 C96 C97 118.2(5) . .
C95 C96 H96 120.9 . .
C97 C96 H96 120.9 . .
C96 C97 C98 120.3(5) . .
C96 C97 H97 119.8 . .
C98 C97 H97 119.8 . .
C93 C98 C97 121.0(5) . .
C93 C98 H98 119.5 . .
C97 C98 H98 119.5 . .
C104 C99 C100 118.0(4) . .
C104 C99 P7 121.5(4) . .
C100 C99 P7 120.3(4) . .
C101 C100 C99 121.0(5) . .
C101 C100 H100 119.5 . .
C99 C100 H100 119.5 . .
C102 C101 C100 120.4(5) . .
C102 C101 H101 119.8 . .
C100 C101 H101 119.8 . .
C103 C102 C101 119.3(5) . .
C103 C102 H102 120.3 . .
C101 C102 H102 120.3 . .
C102 C103 C104 120.2(5) . .
C102 C103 H103 119.9 . .
C104 C103 H103 119.9 . .
C99 C104 C103 121.0(5) . .
C99 C104 H104 119.5 . .
C103 C104 H104 119.5 . .
C106 C105 C110 118.1(5) . .
C106 C105 P8 120.4(4) . .
C110 C105 P8 121.4(4) . .
C105 C106 C107 121.4(5) . .
C105 C106 H106 119.3 . .
C107 C106 H106 119.3 . .
C108 C107 C106 120.0(6) . .
C108 C107 H107 120.0 . .
C106 C107 H107 120.0 . .
C109 C108 C107 119.0(5) . .
C109 C108 H108 120.5 . .
C107 C108 H108 120.5 . .
C108 C109 C110 121.4(6) . .
C108 C109 H109 119.3 . .
C110 C109 H109 119.3 . .
C109 C110 C105 120.1(6) . .
C109 C110 H110 119.9 . .
C105 C110 H110 119.9 . .
C116 C111 C112 118.9(6) . .
C116 C111 P8 117.4(5) . .
C112 C111 P8 123.7(5) . .
C113 C112 C111 123.0(8) . .
C113 C112 H112 118.5 . .
C111 C112 H112 118.5 . .
C114 C113 C112 118.6(8) . .
C114 C113 H113 120.7 . .
C112 C113 H113 120.7 . .
C113 C114 C115 121.4(7) . .
C113 C114 H114 119.3 . .
C115 C114 H114 119.3 . .
C114 C115 C116 119.4(8) . .
C114 C115 H115 120.3 . .
C116 C115 H115 120.3 . .
C111 C116 C115 118.7(7) . .
C111 C116 H116 120.7 . .
C115 C116 H116 120.7 . .
C118 C117 C122 118.8(5) . .
C118 C117 P8 124.2(4) . .
C122 C117 P8 116.9(4) . .
C117 C118 C119 120.2(5) . .
C117 C118 H118 119.9 . .
C119 C118 H118 119.9 . .
C120 C119 C118 120.5(5) . .
C120 C119 H119 119.8 . .
C118 C119 H119 119.8 . .
C119 C120 C121 119.7(5) . .
C119 C120 H120 120.1 . .
C121 C120 H120 120.1 . .
C120 C121 C122 120.2(5) . .
C120 C121 H121 119.9 . .
C122 C121 H121 119.9 . .
C121 C122 C117 120.6(5) . .
C121 C122 H122 119.7 . .
C117 C122 H122 119.7 . .
C124 C123 Cl1 111.3(5) 4_656 .
C124 C123 H12A 109.4 4_656 .
Cl1 C123 H12A 109.4 . .
C124 C123 H12B 109.4 4_656 .
Cl1 C123 H12B 109.4 . .
H12A C123 H12B 108.0 . .
C123 C124 Cl2 111.5(5) 4_455 4
C123 C124 H12C 109.3 4_455 .
Cl2 C124 H12C 109.3 4 .
C123 C124 H12D 109.3 4_455 .
Cl2 C124 H12D 109.3 4 .
H12C C124 H12D 108.0 . .
C126 C125 Cl3 109.9(12) . .
C126 C125 H12E 109.7 . .
Cl3 C125 H12E 109.7 . .
C126 C125 H12F 109.7 . .
Cl3 C125 H12F 109.7 . .
H12E C125 H12F 108.2 . .
C125 C126 Cl4 109.9(12) . 2_454
C125 C126 H12G 109.7 . .
Cl4 C126 H12G 109.7 2_454 .
C125 C126 H12H 109.7 . .
Cl4 C126 H12H 109.7 2_454 .
H12G C126 H12H 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 2.066(5) .
Ru1 C1 2.262(4) .
Ru1 P4 2.3136(12) .
Ru1 P3 2.3225(12) .
Ru1 S1 2.5043(12) .
Ru1 S2 2.6202(12) .
Ru1 P1 2.6868(12) .
S1 P1 1.9958(17) .
S2 P2 1.9897(16) .
P1 C1 1.745(4) .
P1 C2 1.769(5) .
P1 C8 1.809(5) .
P2 C1 1.768(4) .
P2 C14 1.805(5) .
P2 C20 1.815(5) .
P3 C26 1.853(5) .
P3 C32 1.854(5) .
P3 C38 1.861(5) .
P4 C44 1.813(5) .
P4 C50 1.829(5) .
P4 C56 1.848(5) .
C1 H1 0.9500 .
C2 C7 1.392(7) .
C2 C3 1.404(7) .
C3 C4 1.405(7) .
C4 C5 1.393(7) .
C4 H4 0.9500 .
C5 C6 1.377(8) .
C5 H5 0.9500 .
C6 C7 1.383(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.378(7) .
C8 C13 1.381(8) .
C9 C10 1.382(7) .
C9 H9 0.9500 .
C10 C11 1.372(10) .
C10 H10 0.9500 .
C11 C12 1.388(10) .
C11 H11 0.9500 .
C12 C13 1.386(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.390(7) .
C14 C19 1.393(7) .
C15 C16 1.381(7) .
C15 H15 0.9500 .
C16 C17 1.370(9) .
C16 H16 0.9500 .
C17 C18 1.378(9) .
C17 H17 0.9500 .
C18 C19 1.390(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.384(7) .
C20 C25 1.394(7) .
C21 C22 1.389(7) .
C21 H21 0.9500 .
C22 C23 1.371(8) .
C22 H22 0.9500 .
C23 C24 1.384(8) .
C23 H23 0.9500 .
C24 C25 1.391(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.389(7) .
C26 C27 1.401(7) .
C27 C28 1.373(8) .
C27 H27 0.9500 .
C28 C29 1.360(9) .
C28 H28 0.9500 .
C29 C30 1.383(9) .
C29 H29 0.9500 .
C30 C31 1.375(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.384(7) .
C32 C37 1.389(7) .
C33 C34 1.390(7) .
C33 H33 0.9500 .
C34 C35 1.373(8) .
C34 H34 0.9500 .
C35 C36 1.369(8) .
C35 H35 0.9500 .
C36 C37 1.392(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.366(7) .
C38 C43 1.391(7) .
C39 C40 1.393(8) .
C39 H39 0.9500 .
C40 C41 1.353(10) .
C40 H40 0.9500 .
C41 C42 1.372(9) .
C41 H41 0.9500 .
C42 C43 1.382(8) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C49 1.390(7) .
C44 C45 1.394(8) .
C45 C46 1.389(8) .
C45 H45 0.9500 .
C46 C47 1.367(10) .
C46 H46 0.9500 .
C47 C48 1.359(10) .
C47 H47 0.9500 .
C48 C49 1.405(9) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.381(7) .
C50 C55 1.401(7) .
C51 C52 1.380(7) .
C51 H51 0.9500 .
C52 C53 1.384(9) .
C52 H52 0.9500 .
C53 C54 1.380(10) .
C53 H53 0.9500 .
C54 C55 1.388(8) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.383(7) .
C56 C61 1.396(7) .
C57 C58 1.385(8) .
C57 H57 0.9500 .
C58 C59 1.390(9) .
C58 H58 0.9500 .
C59 C60 1.384(8) .
C59 H59 0.9500 .
C60 C61 1.382(7) .
C60 H60 0.9500 .
C61 H61 0.9500 .
Ru2 C64 2.075(4) .
Ru2 C62 2.239(5) .
Ru2 P7 2.3112(12) .
Ru2 P8 2.3275(13) .
Ru2 S3 2.5159(12) .
Ru2 S4 2.5742(13) .
Ru2 P5 2.6945(13) .
S3 P5 1.9866(17) .
S4 P6 1.9899(17) .
P5 C62 1.748(5) .
P5 C63 1.774(5) .
P5 C69 1.814(5) .
P6 C62 1.769(5) .
P6 C81 1.805(5) .
P6 C75 1.808(5) .
P7 C93 1.843(5) .
P7 C87 1.845(5) .
P7 C99 1.856(5) .
P8 C105 1.837(5) .
P8 C111 1.842(5) .
P8 C117 1.847(5) .
C62 H62 0.9500 .
C63 C68 1.400(6) .
C63 C64 1.405(7) .
C64 C65 1.411(7) .
C65 C66 1.384(7) .
C65 H65 0.9500 .
C66 C67 1.396(8) .
C66 H66 0.9500 .
C67 C68 1.377(8) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.356(9) .
C69 C74 1.391(8) .
C70 C71 1.379(9) .
C70 H70 0.9500 .
C71 C72 1.353(12) .
C71 H71 0.9500 .
C72 C73 1.376(12) .
C72 H72 0.9500 .
C73 C74 1.390(9) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C80 1.383(8) .
C75 C76 1.383(7) .
C76 C77 1.391(8) .
C76 H76 0.9500 .
C77 C78 1.369(10) .
C77 H77 0.9500 .
C78 C79 1.388(11) .
C78 H78 0.9500 .
C79 C80 1.374(9) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.382(7) .
C81 C82 1.388(7) .
C82 C83 1.401(8) .
C82 H82 0.9500 .
C83 C84 1.344(9) .
C83 H83 0.9500 .
C84 C85 1.376(9) .
C84 H84 0.9500 .
C85 C86 1.370(7) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C92 1.382(7) .
C87 C88 1.399(7) .
C88 C89 1.363(7) .
C88 H88 0.9500 .
C89 C90 1.386(8) .
C89 H89 0.9500 .
C90 C91 1.374(9) .
C90 H90 0.9500 .
C91 C92 1.392(8) .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C98 1.380(7) .
C93 C94 1.392(7) .
C94 C95 1.377(8) .
C94 H94 0.9500 .
C95 C96 1.372(9) .
C95 H95 0.9500 .
C96 C97 1.380(9) .
C96 H96 0.9500 .
C97 C98 1.401(7) .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 C104 1.377(7) .
C99 C100 1.390(7) .
C100 C101 1.385(7) .
C100 H100 0.9500 .
C101 C102 1.376(8) .
C101 H101 0.9500 .
C102 C103 1.374(8) .
C102 H102 0.9500 .
C103 C104 1.396(7) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 C106 1.369(8) .
C105 C110 1.402(7) .
C106 C107 1.391(7) .
C106 H106 0.9500 .
C107 C108 1.379(9) .
C107 H107 0.9500 .
C108 C109 1.370(10) .
C108 H108 0.9500 .
C109 C110 1.376(8) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C116 1.369(9) .
C111 C112 1.385(9) .
C112 C113 1.357(9) .
C112 H112 0.9500 .
C113 C114 1.337(13) .
C113 H113 0.9500 .
C114 C115 1.394(13) .
C114 H114 0.9500 .
C115 C116 1.410(9) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C117 C118 1.389(7) .
C117 C122 1.390(7) .
C118 C119 1.393(8) .
C118 H118 0.9500 .
C119 C120 1.377(9) .
C119 H119 0.9500 .
C120 C121 1.380(8) .
C120 H120 0.9500 .
C121 C122 1.389(8) .
C121 H121 0.9500 .
C122 H122 0.9500 .
Cl1 C123 1.782(7) .
Cl2 C124 1.775(8) 4_556
C123 C124 1.489(9) 4_656
C123 H12A 0.9900 .
C123 H12B 0.9900 .
C124 C123 1.489(9) 4_455
C124 Cl2 1.775(8) 4
C124 H12C 0.9900 .
C124 H12D 0.9900 .
Cl3 C125 1.847(18) .
Cl4 C126 1.787(12) 2_444
C125 C126 1.339(18) .
C125 H12E 0.9900 .
C125 H12F 0.9900 .
C126 Cl4 1.787(12) 2_454
C126 H12G 0.9900 .
C126 H12H 0.9900 .
