#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303881.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_4303881
loop_
_publ_author_name
'Harry Adams'
'Anna M. Coffey'
'Michael J. Morris'
'Sarah A. Morris'
_publ_contact_author_address
;
  Department of Chemistry
  University of Sheffield
  Sheffield
  S3 7HF
  UK
;
_publ_contact_author_email       m.morris@sheffield.ac.uk
_publ_contact_author_fax         '0114 222 9346'
_publ_contact_author_name        'Michael J. Morris*'
_publ_contact_author_phone       '0114 222 9363'
_publ_section_title
;
Efficient Transfer of Either One or Two Dithiolene Ligands from Nickel to
Ruthenium: Synthesis and Crystal Structures of [Ru(SCR=CPhS)2(PPh3)] and
[RuCl2(SCR=CPhS)(PPh3)2] (R = Ph, H)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11945
_journal_page_last               11953
_journal_paper_doi               10.1021/ic9018458
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C44 H36 Cl2 P2 Ru S2'
_chemical_formula_weight         862.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.620(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1008(4)
_cell_length_b                   36.5535(16)
_cell_length_c                   12.2298(5)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.19
_cell_volume                     4303.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.806
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+9.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                5780
_reflns_number_total             7567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018458_si_001_1.cif
_cod_data_source_block           ims331
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.13378(4) 0.858455(10) 0.02436(3) 0.01935(13) Uani 1 1 d . . .
P1 P 0.16610(12) 0.85921(3) -0.16319(10) 0.0211(3) Uani 1 1 d . . .
P2 P 0.13367(13) 0.85359(3) 0.22146(10) 0.0222(3) Uani 1 1 d . . .
S1 S 0.03674(12) 0.91371(3) 0.01015(10) 0.0228(3) Uani 1 1 d . A .
S2 S -0.08070(12) 0.83696(3) -0.04829(10) 0.0246(3) Uani 1 1 d . . .
Cl1 Cl 0.36466(11) 0.88707(3) 0.08489(10) 0.0247(3) Uani 1 1 d . . .
Cl2 Cl 0.21645(13) 0.79605(3) 0.05108(10) 0.0270(3) Uani 1 1 d . . .
C1 C -0.1877(5) 0.87259(14) -0.0678(4) 0.0281(10) Uani 1 1 d U A .
H1A H -0.2850 0.8688 -0.0977 0.034 Uiso 1 1 calc R . .
C2 C -0.1357(5) 0.90827(14) -0.0406(4) 0.0288(9) Uani 1 1 d U . .
C3 C 0.1370(5) 0.90584(14) -0.2179(4) 0.0284(9) Uani 1 1 d U . .
C4 C 0.0013(6) 0.91897(14) -0.2623(4) 0.0314(9) Uani 1 1 d U . .
H4A H -0.0749 0.9027 -0.2724 0.038 Uiso 1 1 calc R . .
C5 C -0.0228(6) 0.95534(15) -0.2918(4) 0.0371(9) Uani 1 1 d U . .
H5A H -0.1153 0.9640 -0.3227 0.045 Uiso 1 1 calc R . .
C6 C 0.0867(6) 0.97901(16) -0.2765(5) 0.0424(10) Uani 1 1 d U . .
H6A H 0.0701 1.0041 -0.2962 0.051 Uiso 1 1 calc R . .
C7 C 0.2206(7) 0.96635(16) -0.2325(5) 0.0436(10) Uani 1 1 d U . .
H7A H 0.2961 0.9828 -0.2222 0.052 Uiso 1 1 calc R . .
C8 C 0.2466(6) 0.93006(15) -0.2030(4) 0.0365(9) Uani 1 1 d U . .
H8A H 0.3396 0.9217 -0.1726 0.044 Uiso 1 1 calc R . .
C9 C 0.3312(5) 0.84517(15) -0.1830(4) 0.0313(9) Uani 1 1 d U . .
C10 C 0.3552(6) 0.85259(16) -0.2867(5) 0.0389(10) Uani 1 1 d U . .
H10A H 0.2922 0.8679 -0.3409 0.047 Uiso 1 1 calc R . .
C11 C 0.4690(6) 0.83819(17) -0.3133(5) 0.0424(10) Uani 1 1 d U . .
H11A H 0.4854 0.8442 -0.3837 0.051 Uiso 1 1 calc R . .
C12 C 0.5578(6) 0.81506(16) -0.2360(5) 0.0415(10) Uani 1 1 d U . .
H12A H 0.6332 0.8040 -0.2547 0.050 Uiso 1 1 calc R . .
C13 C 0.5379(6) 0.80802(16) -0.1333(5) 0.0396(10) Uani 1 1 d U . .
H13A H 0.6018 0.7927 -0.0797 0.047 Uiso 1 1 calc R . .
C14 C 0.4250(5) 0.82288(15) -0.1048(5) 0.0349(9) Uani 1 1 d U . .
H14A H 0.4125 0.8177 -0.0324 0.042 Uiso 1 1 calc R . .
C15 C 0.0487(5) 0.83075(14) -0.2755(4) 0.0263(8) Uani 1 1 d U . .
C16 C -0.0039(5) 0.84244(15) -0.3894(4) 0.0286(9) Uani 1 1 d U . .
H16A H 0.0132 0.8667 -0.4095 0.034 Uiso 1 1 calc R . .
C17 C -0.0809(5) 0.81865(15) -0.4732(4) 0.0313(9) Uani 1 1 d U . .
H17A H -0.1148 0.8265 -0.5508 0.038 Uiso 1 1 calc R . .
C18 C -0.1080(6) 0.78370(15) -0.4437(4) 0.0341(9) Uani 1 1 d U . .
H18A H -0.1610 0.7674 -0.5008 0.041 Uiso 1 1 calc R . .
C19 C -0.0581(6) 0.77245(15) -0.3314(4) 0.0342(9) Uani 1 1 d U . .
H19A H -0.0782 0.7484 -0.3115 0.041 Uiso 1 1 calc R . .
C20 C 0.0203(5) 0.79533(14) -0.2472(4) 0.0305(9) Uani 1 1 d U . .
H20A H 0.0549 0.7870 -0.1702 0.037 Uiso 1 1 calc R . .
C21 C -0.0368(6) 0.8369(2) 0.2196(4) 0.0482(11) Uani 1 1 d U . .
C22 C -0.0679(6) 0.7998(2) 0.2085(4) 0.0536(11) Uani 1 1 d U . .
H22A H 0.0030 0.7825 0.2107 0.064 Uiso 1 1 calc R . .
C23 C -0.2038(7) 0.7879(2) 0.1942(5) 0.0619(12) Uani 1 1 d U . .
H23A H -0.2247 0.7625 0.1898 0.074 Uiso 1 1 calc R . .
C24 C -0.3060(7) 0.8130(2) 0.1864(5) 0.0667(13) Uani 1 1 d U . .
H24A H -0.3987 0.8049 0.1740 0.080 Uiso 1 1 calc R . .
C25 C -0.2781(7) 0.8491(2) 0.1961(5) 0.0638(12) Uani 1 1 d U . .
H25A H -0.3512 0.8660 0.1908 0.077 Uiso 1 1 calc R . .
C26 C -0.1441(6) 0.8618(2) 0.2137(5) 0.0562(12) Uani 1 1 d U . .
H26A H -0.1250 0.8873 0.2217 0.067 Uiso 1 1 calc R . .
C27 C 0.1562(6) 0.89551(14) 0.3085(4) 0.0319(9) Uani 1 1 d U . .
C28 C 0.1164(6) 0.89514(16) 0.4074(4) 0.0406(10) Uani 1 1 d U . .
H28A H 0.0778 0.8736 0.4287 0.049 Uiso 1 1 calc R . .
C29 C 0.1326(7) 0.92589(16) 0.4748(5) 0.0440(10) Uani 1 1 d U . .
H29A H 0.1057 0.9253 0.5428 0.053 Uiso 1 1 calc R . .
C30 C 0.1876(6) 0.95769(16) 0.4452(5) 0.0405(10) Uani 1 1 d U . .
H30A H 0.1961 0.9791 0.4909 0.049 Uiso 1 1 calc R . .
C31 C 0.2299(6) 0.95772(15) 0.3483(4) 0.0350(9) Uani 1 1 d U . .
H31A H 0.2700 0.9792 0.3280 0.042 Uiso 1 1 calc R . .
C32 C 0.2146(6) 0.92683(14) 0.2800(4) 0.0316(9) Uani 1 1 d U . .
H32A H 0.2443 0.9272 0.2134 0.038 Uiso 1 1 calc R . .
C33 C 0.2600(5) 0.82315(14) 0.3174(4) 0.0287(9) Uani 1 1 d U . .
C34 C 0.2256(6) 0.79993(15) 0.3938(5) 0.0382(10) Uani 1 1 d U . .
H34A H 0.1332 0.7994 0.3980 0.046 Uiso 1 1 calc R . .
C35 C 0.3263(6) 0.77737(17) 0.4644(5) 0.0446(10) Uani 1 1 d U . .
H35A H 0.3019 0.7610 0.5155 0.054 Uiso 1 1 calc R . .
C36 C 0.4596(6) 0.77842(16) 0.4610(5) 0.0406(10) Uani 1 1 d U . .
H36A H 0.5277 0.7628 0.5096 0.049 Uiso 1 1 calc R . .
C37 C 0.4957(6) 0.80192(15) 0.3877(4) 0.0353(9) Uani 1 1 d U . .
H37A H 0.5894 0.8030 0.3870 0.042 Uiso 1 1 calc R . .
C38 C 0.3969(5) 0.82406(14) 0.3146(4) 0.0301(9) Uani 1 1 d U . .
H38A H 0.4223 0.8399 0.2626 0.036 Uiso 1 1 calc R . .
C39 C -0.2303(11) 0.9397(3) -0.0397(9) 0.0275(12) Uiso 0.506(5) 1 d PU A 2
C40 C -0.1925(13) 0.9755(3) -0.0602(9) 0.0289(14) Uiso 0.506(5) 1 d PU A 2
H40A H -0.1067 0.9792 -0.0755 0.035 Uiso 0.506(5) 1 calc PR A 2
C41 C -0.268(2) 1.0029(7) -0.0592(19) 0.0315(14) Uiso 0.506(5) 1 d PU A 2
H41A H -0.2332 1.0267 -0.0658 0.038 Uiso 0.506(5) 1 calc PR A 2
C42 C -0.4072(11) 0.9987(3) -0.0481(9) 0.0339(15) Uiso 0.506(5) 1 d PU A 2
H42A H -0.4680 1.0190 -0.0551 0.041 Uiso 0.506(5) 1 calc PR A 2
C43 C -0.4469(11) 0.9630(3) -0.0262(8) 0.0311(18) Uiso 0.506(5) 1 d PU A 2
H43A H -0.5342 0.9590 -0.0139 0.037 Uiso 0.506(5) 1 calc PR A 2
C44 C -0.3575(10) 0.9340(3) -0.0230(8) 0.0284(16) Uiso 0.506(5) 1 d PU A 2
H44A H -0.3842 0.9100 -0.0091 0.034 Uiso 0.506(5) 1 calc PR A 2
C41' C -0.4265(12) 0.9695(3) -0.2153(9) 0.0346(19) Uiso 0.494(5) 1 d PU A 1
H41B H -0.5079 0.9684 -0.2794 0.042 Uiso 0.494(5) 1 calc PR A 1
C40' C -0.3485(11) 0.9387(3) -0.1820(9) 0.0332(18) Uiso 0.494(5) 1 d PU A 1
H40B H -0.3738 0.9165 -0.2237 0.040 Uiso 0.494(5) 1 calc PR A 1
C42' C -0.3902(11) 1.0023(3) -0.1583(9) 0.0341(15) Uiso 0.494(5) 1 d PU A 1
H42B H -0.4445 1.0234 -0.1869 0.041 Uiso 0.494(5) 1 calc PR A 1
C44' C -0.1932(14) 0.9732(3) -0.0267(10) 0.0292(14) Uiso 0.494(5) 1 d PU A 1
H44B H -0.1119 0.9754 0.0372 0.035 Uiso 0.494(5) 1 calc PR A 1
C39' C -0.2279(12) 0.9402(3) -0.0831(10) 0.0284(12) Uiso 0.494(5) 1 d PU A 1
C43' C -0.285(2) 1.0052(7) -0.068(2) 0.0318(15) Uiso 0.494(5) 1 d PU A 1
H43B H -0.2664 1.0277 -0.0270 0.038 Uiso 0.494(5) 1 calc PR A 1
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'
P P 0.1023 0.0942 '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'
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
_geom_angle_publ_flag
S2 Ru1 S1 86.37(5) . . ?
S2 Ru1 P1 91.15(4) . . ?
S1 Ru1 P1 95.65(4) . . ?
S2 Ru1 Cl2 88.60(5) . . ?
S1 Ru1 Cl2 172.56(4) . . ?
P1 Ru1 Cl2 89.92(4) . . ?
S2 Ru1 P2 94.48(4) . . ?
S1 Ru1 P2 90.66(4) . . ?
P1 Ru1 P2 171.80(4) . . ?
Cl2 Ru1 P2 84.27(4) . . ?
S2 Ru1 Cl1 173.21(4) . . ?
S1 Ru1 Cl1 89.58(4) . . ?
P1 Ru1 Cl1 83.82(4) . . ?
Cl2 Ru1 Cl1 95.93(4) . . ?
P2 Ru1 Cl1 91.02(4) . . ?
C3 P1 C9 105.4(2) . . ?
C3 P1 C15 105.0(2) . . ?
C9 P1 C15 98.6(2) . . ?
C3 P1 Ru1 107.83(15) . . ?
C9 P1 Ru1 120.93(18) . . ?
C15 P1 Ru1 117.43(15) . . ?
C21 P2 C33 106.1(3) . . ?
C21 P2 C27 103.7(3) . . ?
C33 P2 C27 101.3(2) . . ?
C21 P2 Ru1 107.35(17) . . ?
C33 P2 Ru1 118.32(16) . . ?
C27 P2 Ru1 118.58(16) . . ?
C2 S1 Ru1 107.75(19) . . ?
C1 S2 Ru1 107.04(19) . . ?
C2 C1 S2 120.8(4) . . ?
C2 C1 H1A 119.6 . . ?
S2 C1 H1A 119.6 . . ?
C1 C2 C39' 119.7(6) . . ?
C1 C2 C39 121.4(6) . . ?
C39' C2 C39 20.8(5) . . ?
C1 C2 S1 118.0(4) . . ?
C39' C2 S1 120.5(5) . . ?
C39 C2 S1 120.1(5) . . ?
C8 C3 C4 118.8(5) . . ?
C8 C3 P1 121.0(4) . . ?
C4 C3 P1 119.7(4) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C3 119.9(6) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C14 C9 C10 118.2(5) . . ?
C14 C9 P1 122.1(4) . . ?
C10 C9 P1 119.0(4) . . ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C9 C14 C13 119.6(5) . . ?
C9 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C20 C15 C16 119.1(5) . . ?
C20 C15 P1 118.4(4) . . ?
C16 C15 P1 122.3(4) . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 C15 119.7(5) . . ?
C19 C20 H20A 120.2 . . ?
C15 C20 H20A 120.2 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 P2 120.9(5) . . ?
C26 C21 P2 119.8(5) . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C25 C24 C23 121.3(7) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 120.7(8) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 119.7(8) . . ?
C25 C26 H26A 120.2 . . ?
C21 C26 H26A 120.2 . . ?
C32 C27 C28 119.2(5) . . ?
C32 C27 P2 122.1(4) . . ?
C28 C27 P2 118.6(4) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C31 C30 C29 118.7(5) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C27 C32 C31 120.1(5) . . ?
C27 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C38 119.0(5) . . ?
C34 C33 P2 122.6(4) . . ?
C38 C33 P2 118.3(4) . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C37 C38 C33 119.8(5) . . ?
C37 C38 H38A 120.1 . . ?
C33 C38 H38A 120.1 . . ?
C44 C39 C40 118.8(10) . . ?
C44 C39 C2 120.8(9) . . ?
C40 C39 C2 120.3(9) . . ?
C41 C40 C39 122.7(15) . . ?
C41 C40 H40A 118.6 . . ?
C39 C40 H40A 118.6 . . ?
C40 C41 C42 121(2) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C43 C42 C41 116.7(13) . . ?
C43 C42 H42A 121.6 . . ?
C41 C42 H42A 121.6 . . ?
C44 C43 C42 119.4(10) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C39 C44 C43 120.7(10) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C40' C41' C42' 121.7(11) . . ?
C40' C41' H41B 119.1 . . ?
C42' C41' H41B 119.1 . . ?
C41' C40' C39' 119.0(10) . . ?
C41' C40' H40B 120.5 . . ?
C39' C40' H40B 120.5 . . ?
C43' C42' C41' 122.0(15) . . ?
C43' C42' H42B 119.0 . . ?
C41' C42' H42B 119.0 . . ?
C39' C44' C43' 118.8(14) . . ?
C39' C44' H44B 120.6 . . ?
C43' C44' H44B 120.6 . . ?
C44' C39' C40' 118.5(11) . . ?
C44' C39' C2 118.3(10) . . ?
C40' C39' C2 123.1(9) . . ?
C42' C43' C44' 120(2) . . ?
C42' C43' H43B 120.1 . . ?
C44' C43' H43B 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S2 2.2214(13) . ?
Ru1 S1 2.2288(13) . ?
Ru1 P1 2.4129(12) . ?
Ru1 Cl2 2.4170(12) . ?
Ru1 P2 2.4174(12) . ?
Ru1 Cl1 2.4567(12) . ?
P1 C3 1.822(5) . ?
P1 C9 1.830(5) . ?
P1 C15 1.840(5) . ?
P2 C21 1.820(5) . ?
P2 C33 1.827(5) . ?
P2 C27 1.841(5) . ?
S1 C2 1.675(5) . ?
S2 C1 1.662(5) . ?
C1 C2 1.408(7) . ?
C1 H1A 0.9500 . ?
C2 C39' 1.485(12) . ?
C2 C39 1.496(12) . ?
C3 C8 1.386(7) . ?
C3 C4 1.398(7) . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(8) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.389(8) . ?
C9 C10 1.388(7) . ?
C10 C11 1.389(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.355(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.392(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.389(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(9) . ?
C21 C26 1.400(9) . ?
C22 C23 1.398(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.363(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.346(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.380(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.374(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(7) . ?
C33 C38 1.394(7) . ?
C34 C35 1.389(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.360(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.368(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.376(14) . ?
C39 C40 1.408(17) . ?
C40 C41 1.26(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.46(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.414(14) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(14) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C41' C40' 1.365(15) . ?
C41' C42' 1.379(15) . ?
C41' H41B 0.9500 . ?
C40' C39' 1.435(15) . ?
C40' H40B 0.9500 . ?
C42' C43' 1.29(2) . ?
C42' H42B 0.9500 . ?
C44' C39' 1.382(17) . ?
C44' C43' 1.48(2) . ?
C44' H44B 0.9500 . ?
C43' H43B 0.9500 . ?
