#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:01:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178545 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/52/4065285.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_4065285
loop_
_publ_author_name
'Chen, Jiangxi'
'Sung, Herman Ho-Yung'
'Williams, Ian Duncan'
'Jia, Guochen'
_publ_section_title
;
 Hydrolysis of Osmium and Ruthenium Carbyne Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6159
_journal_paper_doi               10.1021/om200685v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C51 H39 Cl3 O P2 Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C60 H48 Cl3 O P2 Ru'
_chemical_formula_weight         1054.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-14
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                108.436(5)
_cell_angle_beta                 91.266(4)
_cell_angle_gamma                101.520(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4372(6)
_cell_length_b                   12.3519(6)
_cell_length_c                   18.4620(9)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.3574
_cell_measurement_theta_min      4.8926
_cell_volume                     2414.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
  1 omega -104.00  -16.00   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229  -38.0000    0.0000    0.0000    0.0000 80

  2 omega  -60.00  -19.30   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229  -38.0000  240.0000    0.0000    0.0000 37

  3 omega  -18.00   28.20   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229   38.0000  180.0000    0.0000    0.0000 42

  4 omega   -1.00   25.40   1.1000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -40.0229   38.0000   90.0000    0.0000    0.0000 24

  5 omega  -91.00  -41.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  158.0000   58.0000    0.0000    0.0000 45

  6 omega   40.00   90.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000 -158.0000   24.0000    0.0000    0.0000 46

  7 omega   90.00  165.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  119.0000  181.0000    0.0000    0.0000 69

  8 omega -135.00  -89.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000 -119.0000   96.0000    0.0000    0.0000 41

  9 omega   80.00  122.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000  240.0000    0.0000    0.0000 39

 10 omega  -90.00  -49.30   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  -50.0000  330.0000    0.0000    0.0000 37

 11 omega   39.00  147.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -92.0000   81.0000    0.0000    0.0000 99

 12 omega   97.00  125.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000    0.0000    0.0000    0.0000 26

 13 omega   84.00  122.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000  240.0000    0.0000    0.0000 35

 14 omega -118.00  -64.10   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  119.0000   83.0000    0.0000    0.0000 49

 15 omega   91.00  175.70   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000    0.0000    0.0000    0.0000 77

 16 omega -128.00  -99.40   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -64.0000  -50.0000  300.0000    0.0000    0.0000 26

 17 omega   41.00  138.90   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -89.0000  261.0000    0.0000    0.0000 89

 18 omega  136.00  174.50   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   50.0000  240.0000    0.0000    0.0000 35

 19 omega   88.00  116.60   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   50.0000  150.0000    0.0000    0.0000 26

 20 omega   83.00  120.40   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   77.0000  270.0000    0.0000    0.0000 34

 21 omega   86.00  131.10   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000  -50.0000   60.0000    0.0000    0.0000 41

 22 omega  125.00  177.80   1.1000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      110.0000   25.0000  330.0000    0.0000    0.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0721437343
_diffrn_orient_matrix_UB_12      0.0211636597
_diffrn_orient_matrix_UB_13      -0.0655524624
_diffrn_orient_matrix_UB_21      -0.1094590025
_diffrn_orient_matrix_UB_22      -0.0680867787
_diffrn_orient_matrix_UB_23      -0.0579663787
_diffrn_orient_matrix_UB_31      -0.0432022231
_diffrn_orient_matrix_UB_32      0.1141300480
_diffrn_orient_matrix_UB_33      0.0115802558
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11970
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.90
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0644
_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)+(0.0865P)²+3.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                5953
_reflns_number_total             7690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200685v_si_001.cif
_cod_data_source_block           chen13cult_(compound_10)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4065285
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 95.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.31827(4) 0.31416(4) 0.29714(3) 0.02273(14) Uani 1 1 d .
Cl1 Cl 0.32523(15) 0.40704(13) 0.43829(9) 0.0351(3) Uani 1 1 d .
Cl2 Cl 0.53139(14) 0.42588(14) 0.30989(9) 0.0359(4) Uani 1 1 d .
Cl3 Cl 0.57652(19) 0.43294(17) 0.06900(12) 0.0539(5) Uani 1 1 d .
P1 P 0.37202(14) 0.14701(13) 0.31436(9) 0.0258(3) Uani 1 1 d .
P2 P 0.25509(14) 0.48342(13) 0.28527(9) 0.0249(3) Uani 1 1 d .
O1 O 0.0696(4) 0.1772(4) 0.2590(3) 0.0419(11) Uani 1 1 d .
C1 C 0.3386(6) 0.2624(5) 0.1815(3) 0.0272(13) Uani 1 1 d .
H1 H 0.2647 0.2364 0.1502 0.033 Uiso 1 1 calc R
C2 C 0.4364(6) 0.2579(6) 0.1406(4) 0.0344(15) Uani 1 1 d .
C3 C 0.5613(6) 0.2712(5) 0.1716(4) 0.0316(14) Uani 1 1 d .
C4 C 0.6131(6) 0.3421(6) 0.2440(4) 0.0316(14) Uani 1 1 d .
C5 C 0.7326(6) 0.3527(6) 0.2706(5) 0.0415(16) Uani 1 1 d .
H5 H 0.7638 0.4024 0.3209 0.050 Uiso 1 1 calc R
C6 C 0.8028(6) 0.2903(7) 0.2226(5) 0.0474(19) Uani 1 1 d .
H6 H 0.8840 0.2964 0.2389 0.057 Uiso 1 1 calc R
C7 C 0.7544(7) 0.2185(8) 0.1506(5) 0.050(2) Uani 1 1 d .
H7 H 0.8031 0.1746 0.1177 0.061 Uiso 1 1 calc R
C8 C 0.6382(7) 0.2081(7) 0.1247(4) 0.0439(17) Uani 1 1 d .
H8 H 0.6085 0.1575 0.0744 0.053 Uiso 1 1 calc R
C9 C 0.4167(6) 0.2314(6) 0.0560(4) 0.0348(15) Uani 1 1 d .
C10 C 0.4741(6) 0.3042(6) 0.0174(4) 0.0383(15) Uani 1 1 d .
C11 C 0.4479(7) 0.2841(7) -0.0594(4) 0.0460(18) Uani 1 1 d .
H11 H 0.4877 0.3372 -0.0832 0.055 Uiso 1 1 calc R
C12 C 0.3634(8) 0.1862(7) -0.1016(4) 0.0495(19) Uani 1 1 d .
H12 H 0.3447 0.1714 -0.1547 0.059 Uiso 1 1 calc R
C13 C 0.3064(8) 0.1101(8) -0.0661(4) 0.051(2) Uani 1 1 d .
H13 H 0.2486 0.0423 -0.0949 0.061 Uiso 1 1 calc R
C14 C 0.3334(6) 0.1323(6) 0.0118(4) 0.0380(15) Uani 1 1 d .
H14 H 0.2940 0.0787 0.0354 0.046 Uiso 1 1 calc R
C20 C 0.1638(6) 0.2299(5) 0.2745(3) 0.0297(14) Uani 1 1 d .
C21 C 0.3303(6) 0.0111(6) 0.2329(4) 0.0324(14) Uani 1 1 d .
C22 C 0.2375(6) -0.0779(6) 0.2340(4) 0.0398(16) Uani 1 1 d .
H22 H 0.1949 -0.0698 0.2783 0.048 Uiso 1 1 calc R
C23 C 0.2043(8) -0.1809(7) 0.1706(5) 0.052(2) Uani 1 1 d .
H23 H 0.1399 -0.2420 0.1720 0.063 Uiso 1 1 calc R
C24 C 0.2659(8) -0.1919(7) 0.1069(5) 0.053(2) Uani 1 1 d .
H24 H 0.2446 -0.2613 0.0639 0.064 Uiso 1 1 calc R
C25 C 0.3578(8) -0.1039(7) 0.1050(4) 0.0478(19) Uani 1 1 d .
H25 H 0.4005 -0.1132 0.0606 0.057 Uiso 1 1 calc R
C26 C 0.3902(7) -0.0011(6) 0.1667(4) 0.0397(16) Uani 1 1 d .
H26 H 0.4526 0.0606 0.1638 0.048 Uiso 1 1 calc R
C31 C 0.5317(5) 0.1651(5) 0.3429(4) 0.0273(13) Uani 1 1 d .
C32 C 0.5792(6) 0.2561(6) 0.4105(4) 0.0357(15) Uani 1 1 d .
H32 H 0.5294 0.3053 0.4377 0.043 Uiso 1 1 calc R
C33 C 0.6973(6) 0.2757(7) 0.4383(4) 0.0393(16) Uani 1 1 d .
H33 H 0.7279 0.3380 0.4844 0.047 Uiso 1 1 calc R
C34 C 0.7715(6) 0.2050(7) 0.3993(5) 0.0428(17) Uani 1 1 d .
H34 H 0.8524 0.2175 0.4187 0.051 Uiso 1 1 calc R
C35 C 0.7255(6) 0.1157(6) 0.3315(5) 0.0392(16) Uani 1 1 d .
H35 H 0.7763 0.0680 0.3039 0.047 Uiso 1 1 calc R
C36 C 0.6061(6) 0.0946(6) 0.3030(4) 0.0371(15) Uani 1 1 d .
H36 H 0.5758 0.0327 0.2567 0.045 Uiso 1 1 calc R
C41 C 0.3049(5) 0.0981(5) 0.3910(3) 0.0269(12) Uani 1 1 d .
C42 C 0.2007(6) 0.1286(6) 0.4220(4) 0.0329(14) Uani 1 1 d .
H42 H 0.1659 0.1823 0.4064 0.039 Uiso 1 1 calc R
C43 C 0.1483(7) 0.0816(6) 0.4746(4) 0.0402(16) Uani 1 1 d .
H43 H 0.0782 0.1040 0.4955 0.048 Uiso 1 1 calc R
C44 C 0.1961(6) 0.0023(5) 0.4978(4) 0.0360(15) Uani 1 1 d .
H44 H 0.1591 -0.0299 0.5342 0.043 Uiso 1 1 calc R
C45 C 0.2997(7) -0.0303(6) 0.4670(4) 0.0371(15) Uani 1 1 d .
H45 H 0.3332 -0.0853 0.4820 0.044 Uiso 1 1 calc R
C46 C 0.3521(6) 0.0179(6) 0.4151(4) 0.0323(14) Uani 1 1 d .
H46 H 0.4228 -0.0038 0.3949 0.039 Uiso 1 1 calc R
C51 C 0.1863(6) 0.4637(5) 0.1902(4) 0.0291(13) Uani 1 1 d .
C52 C 0.0645(6) 0.4577(6) 0.1771(4) 0.0382(15) Uani 1 1 d .
H52 H 0.0155 0.4682 0.2186 0.046 Uiso 1 1 calc R
C53 C 0.0143(7) 0.4358(7) 0.1023(5) 0.0480(18) Uani 1 1 d .
H53 H -0.0687 0.4326 0.0937 0.058 Uiso 1 1 calc R
C54 C 0.0822(8) 0.4193(7) 0.0422(4) 0.0481(19) Uani 1 1 d .
H54 H 0.0465 0.4025 -0.0081 0.058 Uiso 1 1 calc R
C55 C 0.2046(8) 0.4270(7) 0.0545(4) 0.0452(18) Uani 1 1 d .
H55 H 0.2528 0.4175 0.0126 0.054 Uiso 1 1 calc R
C56 C 0.2555(6) 0.4484(6) 0.1271(4) 0.0324(14) Uani 1 1 d .
H56 H 0.3390 0.4530 0.1349 0.039 Uiso 1 1 calc R
C61 C 0.3741(6) 0.6153(5) 0.3066(4) 0.0288(13) Uani 1 1 d .
C62 C 0.4424(6) 0.6515(6) 0.3761(4) 0.0335(14) Uani 1 1 d .
H62 H 0.4277 0.6067 0.4097 0.040 Uiso 1 1 calc R
C63 C 0.5327(7) 0.7531(6) 0.3975(4) 0.0409(16) Uani 1 1 d .
H63 H 0.5793 0.7771 0.4453 0.049 Uiso 1 1 calc R
C64 C 0.5544(7) 0.8191(6) 0.3486(5) 0.0431(17) Uani 1 1 d .
H64 H 0.6162 0.8879 0.3625 0.052 Uiso 1 1 calc R
C65 C 0.4850(7) 0.7832(6) 0.2798(4) 0.0420(17) Uani 1 1 d .
H65 H 0.4990 0.8288 0.2467 0.050 Uiso 1 1 calc R
C66 C 0.3955(6) 0.6827(6) 0.2576(4) 0.0356(15) Uani 1 1 d .
H66 H 0.3489 0.6594 0.2099 0.043 Uiso 1 1 calc R
C71 C 0.1415(5) 0.5385(5) 0.3474(3) 0.0274(13) Uani 1 1 d .
C72 C 0.1313(7) 0.6528(6) 0.3611(4) 0.0390(16) Uani 1 1 d .
H72 H 0.1862 0.7030 0.3417 0.047 Uiso 1 1 calc R
C73 C 0.0407(7) 0.6945(6) 0.4032(5) 0.0458(18) Uani 1 1 d .
H73 H 0.0353 0.7736 0.4135 0.055 Uiso 1 1 calc R
C74 C -0.0415(7) 0.6213(6) 0.4301(4) 0.0429(17) Uani 1 1 d .
H74 H -0.1048 0.6488 0.4576 0.051 Uiso 1 1 calc R
C75 C -0.0302(6) 0.5079(7) 0.4163(4) 0.0414(16) Uani 1 1 d .
H75 H -0.0863 0.4570 0.4345 0.050 Uiso 1 1 calc R
C76 C 0.0618(6) 0.4667(6) 0.3763(4) 0.0354(15) Uani 1 1 d .
H76 H 0.0699 0.3889 0.3689 0.042 Uiso 1 1 calc R
C1S C -0.0314(7) 0.0979(7) -0.0080(5) 0.0502(19) Uani 1 1 d .
H1S H -0.0531 0.1651 -0.0140 0.060 Uiso 1 1 calc R
C2S C 0.0206(7) 0.1035(7) 0.0610(5) 0.0487(19) Uani 1 1 d .
H2S H 0.0346 0.1744 0.1031 0.058 Uiso 1 1 calc R
C3S C 0.0524(7) 0.0059(7) 0.0691(4) 0.0485(18) Uani 1 1 d .
H3S H 0.0890 0.0097 0.1168 0.058 Uiso 1 1 calc R
C11S C 0.1741(10) 0.2476(11) 0.7012(7) 0.097(3) Uani 1 1 d DU
H11A H 0.1979 0.2534 0.6534 0.117 Uiso 1 1 calc R
C12S C 0.1109(8) 0.1430(8) 0.7033(5) 0.058(2) Uani 1 1 d DU
H12A H 0.0894 0.0784 0.6573 0.069 Uiso 1 1 calc R
C13S C 0.0797(10) 0.1313(10) 0.7685(6) 0.088(3) Uani 1 1 d DU
H13A H 0.0390 0.0578 0.7711 0.105 Uiso 1 1 calc R
C14S C 0.1073(10) 0.2284(9) 0.8335(7) 0.082(3) Uani 1 1 d DU
H14A H 0.0857 0.2208 0.8813 0.099 Uiso 1 1 calc R
C15S C 0.1664(9) 0.3383(9) 0.8311(6) 0.077(3) Uani 1 1 d DU
H15 H 0.1785 0.4060 0.8754 0.092 Uiso 1 1 calc R
C16S C 0.2048(12) 0.3443(11) 0.7649(7) 0.097(3) Uani 1 1 d DU
H16 H 0.2528 0.4147 0.7619 0.116 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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_
_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
Cl1 Ru1 Cl2 85.90(6) . .
P1 Ru1 Cl1 90.48(5) . .
P1 Ru1 Cl2 94.27(6) . .
P1 Ru1 P2 176.56(6) . .
P2 Ru1 Cl1 87.13(5) . .
P2 Ru1 Cl2 88.02(5) . .
C1 Ru1 Cl1 169.41(18) . .
C1 Ru1 Cl2 84.22(18) . .
C1 Ru1 P1 94.05(17) . .
C1 Ru1 P2 88.72(17) . .
C20 Ru1 Cl1 101.32(19) . .
C20 Ru1 Cl2 172.53(19) . .
C20 Ru1 P1 87.63(18) . .
C20 Ru1 P2 90.42(18) . .
C20 Ru1 C1 88.4(3) . .
C4 Cl2 Ru1 109.6(2) . .
C21 P1 Ru1 116.1(2) . .
C21 P1 C31 106.4(3) . .
C21 P1 C41 100.4(3) . .
C31 P1 Ru1 115.1(2) . .
C41 P1 Ru1 116.6(2) . .
C41 P1 C31 100.0(3) . .
C51 P2 Ru1 114.7(2) . .
C51 P2 C71 101.6(3) . .
C61 P2 Ru1 115.0(2) . .
C61 P2 C51 104.6(3) . .
C61 P2 C71 101.5(3) . .
C71 P2 Ru1 117.5(2) . .
Ru1 C1 H1 113.4 . .
C2 C1 Ru1 133.1(5) . .
C2 C1 H1 113.4 . .
C1 C2 C3 126.2(6) . .
C1 C2 C9 117.6(6) . .
C3 C2 C9 116.1(6) . .
C4 C3 C2 125.9(6) . .
C4 C3 C8 114.8(6) . .
C8 C3 C2 119.3(6) . .
C3 C4 Cl2 121.2(5) . .
C3 C4 C5 123.9(6) . .
C5 C4 Cl2 114.9(5) . .
C4 C5 H5 120.7 . .
C6 C5 C4 118.7(7) . .
C6 C5 H5 120.7 . .
C5 C6 H6 120.5 . .
C5 C6 C7 119.1(7) . .
C7 C6 H6 120.5 . .
C6 C7 H7 118.9 . .
C8 C7 C6 122.3(7) . .
C8 C7 H7 118.9 . .
C3 C8 H8 119.4 . .
C7 C8 C3 121.3(8) . .
C7 C8 H8 119.4 . .
C10 C9 C2 123.4(7) . .
C10 C9 C14 116.3(7) . .
C14 C9 C2 120.2(6) . .
C9 C10 Cl3 119.4(6) . .
C11 C10 Cl3 117.5(6) . .
C11 C10 C9 122.9(7) . .
C10 C11 H11 120.2 . .
C10 C11 C12 119.5(7) . .
C12 C11 H11 120.2 . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.5(7) . .
C13 C12 H12 120.2 . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.1(8) . .
C14 C13 H13 119.9 . .
C9 C14 H14 119.2 . .
C13 C14 C9 121.5(7) . .
C13 C14 H14 119.2 . .
O1 C20 Ru1 178.5(6) . .
C22 C21 P1 121.5(5) . .
C22 C21 C26 118.7(7) . .
C26 C21 P1 119.7(6) . .
C21 C22 H22 119.4 . .
C21 C22 C23 121.2(7) . .
C23 C22 H22 119.4 . .
C22 C23 H23 120.4 . .
C24 C23 C22 119.1(8) . .
C24 C23 H23 120.4 . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.3(7) . .
C25 C24 H24 119.8 . .
C24 C25 H25 119.4 . .
C24 C25 C26 121.2(7) . .
C26 C25 H25 119.4 . .
C21 C26 H26 120.2 . .
C25 C26 C21 119.5(7) . .
C25 C26 H26 120.2 . .
C32 C31 P1 116.2(5) . .
C36 C31 P1 124.9(5) . .
C36 C31 C32 118.9(6) . .
C31 C32 H32 119.5 . .
C33 C32 C31 121.0(7) . .
C33 C32 H32 119.5 . .
C32 C33 H33 119.8 . .
C32 C33 C34 120.3(7) . .
C34 C33 H33 119.8 . .
C33 C34 H34 120.5 . .
C33 C34 C35 118.9(7) . .
C35 C34 H34 120.5 . .
C34 C35 H35 119.4 . .
C34 C35 C36 121.3(7) . .
C36 C35 H35 119.4 . .
C31 C36 C35 119.5(7) . .
C31 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C42 C41 P1 123.0(5) . .
C46 C41 P1 119.1(5) . .
C46 C41 C42 117.6(6) . .
C41 C42 H42 119.7 . .
C43 C42 C41 120.7(6) . .
C43 C42 H42 119.7 . .
C42 C43 H43 119.5 . .
C42 C43 C44 121.0(6) . .
C44 C43 H43 119.5 . .
C43 C44 H44 120.3 . .
C43 C44 C45 119.3(6) . .
C45 C44 H44 120.3 . .
C44 C45 H45 120.3 . .
C46 C45 C44 119.3(6) . .
C46 C45 H45 120.3 . .
C41 C46 H46 119.0 . .
C45 C46 C41 122.1(6) . .
C45 C46 H46 119.0 . .
C52 C51 P2 121.7(5) . .
C52 C51 C56 118.1(6) . .
C56 C51 P2 120.1(5) . .
C51 C52 H52 120.1 . .
C51 C52 C53 119.8(6) . .
C53 C52 H52 120.1 . .
C52 C53 H53 119.4 . .
C54 C53 C52 121.1(7) . .
C54 C53 H53 119.4 . .
C53 C54 H54 120.1 . .
C53 C54 C55 119.9(7) . .
C55 C54 H54 120.1 . .
C54 C55 H55 120.0 . .
C56 C55 C54 120.0(7) . .
C56 C55 H55 120.0 . .
C51 C56 H56 119.4 . .
C55 C56 C51 121.2(7) . .
C55 C56 H56 119.4 . .
C62 C61 P2 117.3(5) . .
C62 C61 C66 119.3(6) . .
C66 C61 P2 123.4(5) . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.7(6) . .
C63 C62 H62 119.6 . .
C62 C63 H63 120.1 . .
C64 C63 C62 119.9(7) . .
C64 C63 H63 120.1 . .
C63 C64 H64 120.5 . .
C65 C64 C63 119.1(7) . .
C65 C64 H64 120.5 . .
C64 C65 H65 119.1 . .
C64 C65 C66 121.7(7) . .
C66 C65 H65 119.1 . .
C61 C66 H66 120.3 . .
C65 C66 C61 119.3(7) . .
C65 C66 H66 120.3 . .
C72 C71 P2 118.8(5) . .
C76 C71 P2 121.6(5) . .
C76 C71 C72 119.4(6) . .
C71 C72 H72 119.9 . .
C71 C72 C73 120.2(7) . .
C73 C72 H72 119.9 . .
C72 C73 H73 119.8 . .
C74 C73 C72 120.4(7) . .
C74 C73 H73 119.8 . .
C73 C74 H74 120.6 . .
C75 C74 C73 118.9(6) . .
C75 C74 H74 120.6 . .
C74 C75 H75 119.4 . .
C74 C75 C76 121.1(7) . .
C76 C75 H75 119.4 . .
C71 C76 C75 120.0(6) . .
C71 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C2S C1S H1S 120.0 . .
C2S C1S C3S 120.0(8) . 2
C3S C1S H1S 120.0 2 .
C1S C2S H2S 120.2 . .
C1S C2S C3S 119.6(7) . .
C3S C2S H2S 120.2 . .
C1S C3S H3S 119.8 2 .
C2S C3S C1S 120.4(8) . 2
C2S C3S H3S 119.8 . .
C12S C11S H11A 118.6 . .
C12S C11S C16S 122.7(11) . .
C16S C11S H11A 118.6 . .
C11S C12S H12A 120.0 . .
C13S C12S C11S 120.1(10) . .
C13S C12S H12A 120.0 . .
C12S C13S H13A 120.9 . .
C12S C13S C14S 118.3(11) . .
C14S C13S H13A 120.9 . .
C13S C14S H14A 119.0 . .
C13S C14S C15S 122.0(11) . .
C15S C14S H14A 119.0 . .
C14S C15S H15 121.2 . .
C16S C15S C14S 117.6(10) . .
C16S C15S H15 121.2 . .
C11S C16S H16 120.6 . .
C15S C16S C11S 118.9(12) . .
C15S C16S H16 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.4852(16) .
Ru1 Cl2 2.5154(16) .
Ru1 P1 2.3780(16) .
Ru1 P2 2.4141(16) .
Ru1 C1 2.059(6) .
Ru1 C20 1.827(7) .
Cl2 C4 1.751(7) .
Cl3 C10 1.748(8) .
P1 C21 1.833(7) .
P1 C31 1.840(6) .
P1 C41 1.833(6) .
P2 C51 1.830(6) .
P2 C61 1.829(6) .
P2 C71 1.842(6) .
O1 C20 1.120(8) .
C1 H1 0.9500 .
C1 C2 1.365(9) .
C2 C3 1.485(9) .
C2 C9 1.492(9) .
C3 C4 1.386(9) .
C3 C8 1.417(9) .
C4 C5 1.408(10) .
C5 H5 0.9500 .
C5 C6 1.368(11) .
C6 H6 0.9500 .
C6 C7 1.373(12) .
C7 H7 0.9500 .
C7 C8 1.370(11) .
C8 H8 0.9500 .
C9 C10 1.392(10) .
C9 C14 1.393(10) .
C10 C11 1.375(10) .
C11 H11 0.9500 .
C11 C12 1.381(12) .
C12 H12 0.9500 .
C12 C13 1.379(12) .
C13 H13 0.9500 .
C13 C14 1.391(11) .
C14 H14 0.9500 .
C21 C22 1.373(10) .
C21 C26 1.396(10) .
C22 H22 0.9500 .
C22 C23 1.406(10) .
C23 H23 0.9500 .
C23 C24 1.368(12) .
C24 H24 0.9500 .
C24 C25 1.363(12) .
C25 H25 0.9500 .
C25 C26 1.388(10) .
C26 H26 0.9500 .
C31 C32 1.398(9) .
C31 C36 1.394(9) .
C32 H32 0.9500 .
C32 C33 1.381(10) .
C33 H33 0.9500 .
C33 C34 1.388(11) .
C34 H34 0.9500 .
C34 C35 1.388(11) .
C35 H35 0.9500 .
C35 C36 1.396(10) .
C36 H36 0.9500 .
C41 C42 1.401(8) .
C41 C46 1.397(9) .
C42 H42 0.9500 .
C42 C43 1.372(10) .
C43 H43 0.9500 .
C43 C44 1.382(10) .
C44 H44 0.9500 .
C44 C45 1.401(10) .
C45 H45 0.9500 .
C45 C46 1.370(9) .
C46 H46 0.9500 .
C51 C52 1.392(9) .
C51 C56 1.407(9) .
C52 H52 0.9500 .
C52 C53 1.407(11) .
C53 H53 0.9500 .
C53 C54 1.353(11) .
C54 H54 0.9500 .
C54 C55 1.392(11) .
C55 H55 0.9500 .
C55 C56 1.374(10) .
C56 H56 0.9500 .
C61 C62 1.382(9) .
C61 C66 1.405(9) .
C62 H62 0.9500 .
C62 C63 1.396(9) .
C63 H63 0.9500 .
C63 C64 1.390(10) .
C64 H64 0.9500 .
C64 C65 1.379(11) .
C65 H65 0.9500 .
C65 C66 1.382(10) .
C66 H66 0.9500 .
C71 C72 1.383(9) .
C71 C76 1.379(9) .
C72 H72 0.9500 .
C72 C73 1.393(10) .
C73 H73 0.9500 .
C73 C74 1.383(11) .
C74 H74 0.9500 .
C74 C75 1.375(10) .
C75 H75 0.9500 .
C75 C76 1.386(10) .
C76 H76 0.9500 .
C1S H1S 0.9500 .
C1S C2S 1.369(11) .
C1S C3S 1.388(11) 2
C2S H2S 0.9500 .
C2S C3S 1.376(12) .
C3S C1S 1.388(11) 2
C3S H3S 0.9500 .
C11S H11A 0.9500 .
C11S C12S 1.362(11) .
C11S C16S 1.363(12) .
C12S H12A 0.9500 .
C12S C13S 1.305(11) .
C13S H13A 0.9500 .
C13S C14S 1.378(11) .
C14S H14A 0.9500 .
C14S C15S 1.405(11) .
C15S H15 0.9500 .
C15S C16S 1.327(11) .
C16S H16 0.9500 .
