#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:06:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178737 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084868.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_4084868
loop_
_publ_author_name
'Samouei, Hamidreza'
'Miloserdov, Fedor M.'
'Escudero-Adán, Eduardo C.'
'Grushin, Vladimir V.'
_publ_section_title
;
 Solid-State Structure and Solution Reactivity of [(Ph3P)4Ru(H)2] and
 Related Ru(II) Complexes Used in Catalysis: A Reinvestigation
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7279
_journal_paper_doi               10.1021/om5010572
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C81 H71 P4 Ru'
_chemical_formula_weight         1269.32
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                76.956(3)
_cell_angle_beta                 85.181(6)
_cell_angle_gamma                79.296(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1634(19)
_cell_length_b                   13.4181(12)
_cell_length_c                   18.854(2)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.14
_cell_measurement_theta_min      2.67
_cell_volume                     3184.7(6)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.323
_diffrn_reflns_theta_min         1.110
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.442
_refine_diff_density_min         -3.970
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         24184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0656P)²+2.3003P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20549
_reflns_number_total             24184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5010572_si_001.cif
_cod_data_source_block           mo_HRS170_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084867--4084875.cif.
;
_cod_original_cell_volume        3184.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084868
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.47868(12) 0.65828(14) 0.62644(8) 0.0193(3) Uani 1 1 d . .
C2 C 0.45959(14) 0.76519(15) 0.59861(10) 0.0244(3) Uani 1 1 d . .
H2 H 0.4793 0.8104 0.6252 0.029 Uiso 1 1 calc R U
C3 C 0.41211(15) 0.80691(17) 0.53260(10) 0.0276(4) Uani 1 1 d . .
H3 H 0.3984 0.8800 0.5151 0.033 Uiso 1 1 calc R U
C4 C 0.38464(14) 0.74202(18) 0.49215(10) 0.0272(4) Uani 1 1 d . .
H4 H 0.3535 0.7703 0.4466 0.033 Uiso 1 1 calc R U
C5 C 0.40312(14) 0.63577(17) 0.51897(9) 0.0255(3) Uani 1 1 d . .
H5 H 0.3849 0.5909 0.4915 0.031 Uiso 1 1 calc R U
C6 C 0.44859(13) 0.59357(16) 0.58642(9) 0.0216(3) Uani 1 1 d . .
H6 H 0.4589 0.5206 0.6049 0.026 Uiso 1 1 calc R U
C7 C 0.52411(14) 0.47326(15) 0.73037(9) 0.0225(3) Uani 1 1 d . .
C8 C 0.60270(15) 0.40016(16) 0.70742(11) 0.0274(3) Uani 1 1 d . .
H8 H 0.6661 0.4209 0.6873 0.033 Uiso 1 1 calc R U
C9 C 0.59017(18) 0.29788(18) 0.71335(12) 0.0333(4) Uani 1 1 d . .
H9 H 0.6441 0.2500 0.6965 0.040 Uiso 1 1 calc R U
C10 C 0.49889(19) 0.2658(2) 0.74385(12) 0.0355(5) Uani 1 1 d . .
H10 H 0.4902 0.1958 0.7486 0.043 Uiso 1 1 calc R U
C11 C 0.42016(18) 0.3373(2) 0.76739(11) 0.0357(5) Uani 1 1 d . .
H11 H 0.3576 0.3156 0.7884 0.043 Uiso 1 1 calc R U
C12 C 0.43189(15) 0.44057(19) 0.76059(10) 0.0290(4) Uani 1 1 d . .
H12 H 0.3772 0.4886 0.7765 0.035 Uiso 1 1 calc R U
C13 C 0.44022(13) 0.66044(16) 0.77629(9) 0.0222(3) Uani 1 1 d . .
C14 C 0.34108(14) 0.7094(2) 0.75452(10) 0.0310(4) Uani 1 1 d . .
H14 H 0.3233 0.7156 0.7057 0.037 Uiso 1 1 calc R U
C15 C 0.26786(15) 0.74946(19) 0.80332(11) 0.0316(4) Uani 1 1 d . .
H15 H 0.2011 0.7832 0.7874 0.038 Uiso 1 1 calc R U
C16 C 0.29206(15) 0.74024(17) 0.87510(11) 0.0280(4) Uani 1 1 d . .
H16 H 0.2424 0.7682 0.9082 0.034 Uiso 1 1 calc R U
C17 C 0.38953(14) 0.68969(15) 0.89808(9) 0.0238(3) Uani 1 1 d . .
H17 H 0.4063 0.6819 0.9473 0.029 Uiso 1 1 calc R U
C18 C 0.46260(13) 0.65041(15) 0.84916(9) 0.0211(3) Uani 1 1 d . .
H18 H 0.5290 0.6161 0.8655 0.025 Uiso 1 1 calc R U
C19 C 0.85063(12) 0.45179(12) 0.63748(8) 0.0151(2) Uani 1 1 d . .
C20 C 0.87402(13) 0.38542(13) 0.70509(9) 0.0182(3) Uani 1 1 d . .
H20 H 0.8773 0.4145 0.7462 0.022 Uiso 1 1 calc R U
C21 C 0.89259(14) 0.27811(13) 0.71355(9) 0.0214(3) Uani 1 1 d . .
H21 H 0.9089 0.2348 0.7599 0.026 Uiso 1 1 calc R U
C22 C 0.88728(15) 0.23410(14) 0.65387(10) 0.0238(3) Uani 1 1 d . .
H22 H 0.8992 0.1608 0.6594 0.029 Uiso 1 1 calc R U
C23 C 0.86449(15) 0.29843(14) 0.58625(10) 0.0238(3) Uani 1 1 d . .
H23 H 0.8607 0.2689 0.5454 0.029 Uiso 1 1 calc R U
C24 C 0.84713(14) 0.40619(13) 0.57796(9) 0.0200(3) Uani 1 1 d . .
H24 H 0.8327 0.4493 0.5313 0.024 Uiso 1 1 calc R U
C25 C 0.79475(12) 0.63791(12) 0.53503(8) 0.0153(2) Uani 1 1 d . .
C26 C 0.69685(12) 0.63176(14) 0.51402(9) 0.0190(3) Uani 1 1 d . .
H26 H 0.6470 0.6078 0.5501 0.023 Uiso 1 1 calc R U
C27 C 0.67143(14) 0.66009(15) 0.44118(9) 0.0224(3) Uani 1 1 d . .
H27 H 0.6048 0.6550 0.4279 0.027 Uiso 1 1 calc R U
C28 C 0.74373(15) 0.69595(14) 0.38771(9) 0.0236(3) Uani 1 1 d . .
H28 H 0.7267 0.7153 0.3379 0.028 Uiso 1 1 calc R U
C29 C 0.84068(14) 0.70312(14) 0.40779(9) 0.0220(3) Uani 1 1 d . .
H29 H 0.8900 0.7281 0.3716 0.026 Uiso 1 1 calc R U
C30 C 0.86642(13) 0.67383(13) 0.48096(8) 0.0183(3) Uani 1 1 d . .
H30 H 0.9333 0.6784 0.4940 0.022 Uiso 1 1 calc R U
C31 C 0.95763(11) 0.61933(12) 0.62757(8) 0.0152(2) Uani 1 1 d . .
C32 C 1.04540(12) 0.54587(13) 0.61808(9) 0.0186(3) Uani 1 1 d . .
H32 H 1.0377 0.4784 0.6141 0.022 Uiso 1 1 calc R U
C33 C 1.14419(13) 0.57118(15) 0.61440(10) 0.0222(3) Uani 1 1 d . .
H33 H 1.2033 0.5204 0.6088 0.027 Uiso 1 1 calc R U
C34 C 1.15674(13) 0.67010(16) 0.61881(10) 0.0232(3) Uani 1 1 d . .
H34 H 1.2240 0.6874 0.6157 0.028 Uiso 1 1 calc R U
C35 C 1.07004(14) 0.74350(15) 0.62783(12) 0.0272(4) Uani 1 1 d . .
H35 H 1.0779 0.8114 0.6307 0.033 Uiso 1 1 calc R U
C36 C 0.97166(13) 0.71792(14) 0.63276(11) 0.0231(3) Uani 1 1 d . .
H36 H 0.9130 0.7685 0.6398 0.028 Uiso 1 1 calc R U
C37 C 0.75609(13) 0.90517(12) 0.60571(9) 0.0193(3) Uani 1 1 d . .
C38 C 0.72296(14) 0.88487(13) 0.54241(9) 0.0213(3) Uani 1 1 d . .
H38 H 0.6751 0.8387 0.5464 0.026 Uiso 1 1 calc R U
C39 C 0.75941(17) 0.93154(15) 0.47381(10) 0.0277(4) Uani 1 1 d . .
H39 H 0.7361 0.9174 0.4314 0.033 Uiso 1 1 calc R U
C40 C 0.82996(19) 0.99886(16) 0.46724(11) 0.0330(4) Uani 1 1 d . .
H40 H 0.8556 1.0299 0.4204 0.040 Uiso 1 1 calc R U
C41 C 0.86265(18) 1.02038(15) 0.52912(12) 0.0318(4) Uani 1 1 d . .
H41 H 0.9105 1.0667 0.5247 0.038 Uiso 1 1 calc R U
C42 C 0.82589(15) 0.97449(14) 0.59791(11) 0.0257(3) Uani 1 1 d . .
H42 H 0.8484 0.9904 0.6400 0.031 Uiso 1 1 calc R U
C43 C 0.57662(12) 0.92100(12) 0.69843(9) 0.0168(3) Uani 1 1 d . .
C44 C 0.54402(16) 1.00614(14) 0.64257(10) 0.0259(3) Uani 1 1 d . .
H44 H 0.5892 1.0228 0.6013 0.031 Uiso 1 1 calc R U
C45 C 0.44632(17) 1.06728(15) 0.64611(12) 0.0303(4) Uani 1 1 d . .
H45 H 0.4255 1.1247 0.6074 0.036 Uiso 1 1 calc R U
C46 C 0.37990(15) 1.04410(15) 0.70612(11) 0.0269(3) Uani 1 1 d . .
H46 H 0.3129 1.0847 0.7084 0.032 Uiso 1 1 calc R U
C47 C 0.41177(13) 0.96127(14) 0.76289(10) 0.0222(3) Uani 1 1 d . .
H47 H 0.3669 0.9460 0.8046 0.027 Uiso 1 1 calc R U
C48 C 0.50935(13) 0.90021(13) 0.75913(9) 0.0185(3) Uani 1 1 d . .
H48 H 0.5303 0.8437 0.7984 0.022 Uiso 1 1 calc R U
C49 C 0.77333(14) 0.89756(13) 0.75417(9) 0.0194(3) Uani 1 1 d . .
C50 C 0.73360(15) 0.99567(14) 0.76860(11) 0.0256(3) Uani 1 1 d . .
H50 H 0.6678 1.0309 0.7516 0.031 Uiso 1 1 calc R U
C51 C 0.78970(18) 1.04222(17) 0.80775(12) 0.0330(4) Uani 1 1 d . .
H51 H 0.7619 1.1089 0.8170 0.040 Uiso 1 1 calc R U
C52 C 0.88530(19) 0.99189(19) 0.83309(13) 0.0362(5) Uani 1 1 d . .
H52 H 0.9235 1.0238 0.8595 0.043 Uiso 1 1 calc R U
C53 C 0.92519(18) 0.89418(18) 0.81962(13) 0.0340(4) Uani 1 1 d . .
H53 H 0.9908 0.8591 0.8371 0.041 Uiso 1 1 calc R U
C54 C 0.86934(15) 0.84730(15) 0.78049(10) 0.0248(3) Uani 1 1 d . .
H54 H 0.8972 0.7804 0.7718 0.030 Uiso 1 1 calc R U
C55 C 0.70568(13) 0.61949(13) 0.91476(8) 0.0174(3) Uani 1 1 d . .
C56 C 0.68335(14) 0.72639(14) 0.91136(9) 0.0217(3) Uani 1 1 d . .
H56 H 0.7003 0.7729 0.8678 0.026 Uiso 1 1 calc R U
C57 C 0.63675(15) 0.76604(15) 0.97061(10) 0.0246(3) Uani 1 1 d . .
H57 H 0.6230 0.8389 0.9675 0.030 Uiso 1 1 calc R U
C58 C 0.61041(14) 0.69889(15) 1.03423(9) 0.0231(3) Uani 1 1 d . .
H58 H 0.5781 0.7257 1.0746 0.028 Uiso 1 1 calc R U
C59 C 0.63143(15) 0.59283(15) 1.03853(9) 0.0249(3) Uani 1 1 d . .
H59 H 0.6129 0.5469 1.0819 0.030 Uiso 1 1 calc R U
C60 C 0.67982(15) 0.55271(14) 0.97939(9) 0.0224(3) Uani 1 1 d . .
H60 H 0.6952 0.4797 0.9832 0.027 Uiso 1 1 calc R U
C61 C 0.90702(13) 0.57880(13) 0.85357(9) 0.0190(3) Uani 1 1 d . .
C62 C 0.93376(17) 0.60508(19) 0.91637(11) 0.0323(4) Uani 1 1 d . .
H62 H 0.8811 0.6252 0.9505 0.039 Uiso 1 1 calc R U
C63 C 1.03731(18) 0.6020(2) 0.92921(13) 0.0394(5) Uani 1 1 d . .
H63 H 1.0543 0.6210 0.9718 0.047 Uiso 1 1 calc R U
C64 C 1.11529(16) 0.57164(18) 0.88095(12) 0.0326(4) Uani 1 1 d . .
H64 H 1.1856 0.5682 0.8907 0.039 Uiso 1 1 calc R U
C65 C 1.09002(14) 0.54609(17) 0.81778(11) 0.0280(4) Uani 1 1 d . .
H65 H 1.1430 0.5257 0.7839 0.034 Uiso 1 1 calc R U
C66 C 0.98676(13) 0.55061(15) 0.80451(9) 0.0215(3) Uani 1 1 d . .
H66 H 0.9701 0.5341 0.7610 0.026 Uiso 1 1 calc R U
C67 C 0.77514(12) 0.43294(13) 0.86902(8) 0.0166(3) Uani 1 1 d . .
C68 C 0.86336(13) 0.36199(13) 0.89471(9) 0.0186(3) Uani 1 1 d . .
H68 H 0.9276 0.3854 0.8929 0.022 Uiso 1 1 calc R U
C69 C 0.85809(14) 0.25749(14) 0.92295(10) 0.0218(3) Uani 1 1 d . .
H69 H 0.9188 0.2100 0.9393 0.026 Uiso 1 1 calc R U
C70 C 0.76413(14) 0.22267(14) 0.92713(10) 0.0222(3) Uani 1 1 d . .
H70 H 0.7600 0.1519 0.9473 0.027 Uiso 1 1 calc R U
C71 C 0.67616(14) 0.29241(14) 0.90149(10) 0.0226(3) Uani 1 1 d . .
H71 H 0.6118 0.2690 0.9040 0.027 Uiso 1 1 calc R U
C72 C 0.68199(13) 0.39587(14) 0.87222(9) 0.0202(3) Uani 1 1 d . .
H72 H 0.6217 0.4423 0.8540 0.024 Uiso 1 1 calc R U
P1 P 0.54424(3) 0.60943(4) 0.71425(2) 0.01931(8) Uani 1 1 d . .
P2 P 0.82355(3) 0.59373(3) 0.63258(2) 0.01298(7) Uani 1 1 d . .
P3 P 0.70620(3) 0.83848(3) 0.69536(2) 0.01639(7) Uani 1 1 d . .
P4 P 0.77271(3) 0.57391(3) 0.83442(2) 0.01550(7) Uani 1 1 d . .
Ru1 Ru 0.70306(2) 0.66463(2) 0.71967(2) 0.01959(4) Uani 1 1 d . .
H2RU H 0.6187 0.7256 0.7747 0.024 Uiso 1 1 d R U
H1RU H 0.6431 0.7381 0.6422 0.024 Uiso 1 1 d R U
C1R C 0.1444(2) 0.2503(3) 0.90283(19) 0.0513(7) Uani 1 1 d . .
H1R H 0.1515 0.3164 0.9102 0.062 Uiso 1 1 calc R U
C2R C 0.1366(2) 0.2380(3) 0.8338(2) 0.0608(9) Uani 1 1 d . .
H2R H 0.1361 0.2957 0.7939 0.073 Uiso 1 1 calc R U
C3R C 0.1296(2) 0.1423(4) 0.8221(2) 0.0758(13) Uani 1 1 d . .
H3R H 0.1248 0.1333 0.7740 0.091 Uiso 1 1 calc R U
C4R C 0.1295(2) 0.0587(3) 0.8807(3) 0.0854(16) Uani 1 1 d . .
H4R H 0.1262 -0.0081 0.8730 0.102 Uiso 1 1 calc R U
C5R C 0.1344(2) 0.0737(3) 0.9516(2) 0.0666(10) Uani 1 1 d . .
H5R H 0.1322 0.0174 0.9922 0.080 Uiso 1 1 calc R U
C6R C 0.1422(2) 0.1692(3) 0.96200(18) 0.0513(7) Uani 1 1 d . .
H6R H 0.1462 0.1796 1.0098 0.062 Uiso 1 1 calc R U
C1S C 0.58751(18) 0.02462(19) 1.02282(15) 0.0374(5) Uani 1 1 d . .
H1S H 0.6477 0.0417 1.0384 0.045 Uiso 1 1 calc R U
C2S C 0.56409(19) 0.05336(18) 0.95028(13) 0.0371(5) Uani 1 1 d . .
H2S H 0.6084 0.0902 0.9159 0.045 Uiso 1 1 calc R U
C3S C 0.4768(2) 0.02902(17) 0.92724(13) 0.0370(5) Uani 1 1 d . .
H3S H 0.4609 0.0491 0.8772 0.044 Uiso 1 1 calc R U
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'
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_3
C2 C1 C6 118.27(15) .
C2 C1 P1 118.19(13) .
C6 C1 P1 123.54(14) .
C3 C2 C1 121.17(17) .
C4 C3 C2 120.32(19) .
C5 C4 C3 119.22(17) .
C4 C5 C6 120.61(17) .
C1 C6 C5 120.38(18) .
C8 C7 C12 118.17(19) .
C8 C7 P1 118.41(14) .
C12 C7 P1 123.32(16) .
C9 C8 C7 121.54(19) .
C10 C9 C8 120.0(2) .
C9 C10 C11 119.2(2) .
C10 C11 C12 121.0(2) .
C11 C12 C7 120.1(2) .
C14 C13 C18 117.79(16) .
C14 C13 P1 123.99(13) .
C18 C13 P1 118.21(13) .
C15 C14 C13 121.01(17) .
C16 C15 C14 120.34(18) .
C15 C16 C17 119.39(17) .
C16 C17 C18 120.13(16) .
C17 C18 C13 121.32(17) .
C24 C19 C20 117.65(14) .
C24 C19 P2 124.09(12) .
C20 C19 P2 118.25(11) .
C21 C20 C19 121.65(15) .
C20 C21 C22 119.88(16) .
C23 C22 C21 119.46(16) .
C22 C23 C24 120.36(15) .
C23 C24 C19 121.00(15) .
C30 C25 C26 118.28(14) .
C30 C25 P2 123.47(12) .
C26 C25 P2 118.21(12) .
C27 C26 C25 121.17(16) .
C26 C27 C28 119.96(16) .
C29 C28 C27 119.49(15) .
C28 C29 C30 120.49(16) .
C25 C30 C29 120.61(15) .
C36 C31 C32 118.32(14) .
C36 C31 P2 117.93(12) .
C32 C31 P2 123.75(12) .
C33 C32 C31 120.43(15) .
C34 C33 C32 120.51(16) .
C35 C34 C33 119.36(16) .
C34 C35 C36 120.23(17) .
C35 C36 C31 121.13(16) .
C42 C37 C38 118.20(16) .
C42 C37 P3 123.31(14) .
C38 C37 P3 118.48(13) .
C39 C38 C37 120.77(17) .
C40 C39 C38 120.17(19) .
C41 C40 C39 119.73(18) .
C40 C41 C42 120.37(19) .
C41 C42 C37 120.74(19) .
C44 C43 C48 117.86(15) .
C44 C43 P3 122.32(13) .
C48 C43 P3 119.79(12) .
C43 C44 C45 121.35(17) .
C46 C45 C44 119.89(18) .
C45 C46 C47 119.61(17) .
C46 C47 C48 120.35(17) .
C47 C48 C43 120.91(16) .
C54 C49 C50 118.36(16) .
C54 C49 P3 119.70(13) .
C50 C49 P3 121.76(14) .
C51 C50 C49 120.69(19) .
C52 C51 C50 120.40(19) .
C51 C52 C53 119.46(19) .
C52 C53 C54 120.3(2) .
C49 C54 C53 120.74(19) .
C56 C55 C60 118.30(15) .
C56 C55 P4 118.07(12) .
C60 C55 P4 123.59(12) .
C57 C56 C55 121.23(16) .
C58 C57 C56 119.90(17) .
C59 C58 C57 119.72(16) .
C58 C59 C60 120.47(17) .
C55 C60 C59 120.37(16) .
C66 C61 C62 117.89(16) .
C66 C61 P4 118.59(12) .
C62 C61 P4 123.46(14) .
C63 C62 C61 120.5(2) .
C64 C63 C62 120.88(19) .
C63 C64 C65 119.43(18) .
C66 C65 C64 119.65(19) .
C65 C66 C61 121.67(16) .
C72 C67 C68 118.10(15) .
C72 C67 P4 117.68(12) .
C68 C67 P4 124.18(12) .
C69 C68 C67 120.86(15) .
C70 C69 C68 120.12(16) .
C69 C70 C71 119.46(17) .
C72 C71 C70 120.31(16) .
C71 C72 C67 121.14(16) .
C7 P1 C1 97.84(8) .
C7 P1 C13 100.02(8) .
C1 P1 C13 99.32(8) .
C7 P1 Ru1 125.96(6) .
C1 P1 Ru1 115.82(6) .
C13 P1 Ru1 113.55(6) .
C25 P2 C31 99.19(7) .
C25 P2 C19 98.66(7) .
C31 P2 C19 99.68(7) .
C25 P2 Ru1 117.76(5) .
C31 P2 Ru1 117.38(5) .
C19 P2 Ru1 120.20(5) .
C37 P3 C43 99.04(7) .
C37 P3 C49 98.06(8) .
C43 P3 C49 98.35(7) .
C37 P3 Ru1 120.82(5) .
C43 P3 Ru1 114.20(5) .
C49 P3 Ru1 121.84(6) .
C61 P4 C67 98.38(7) .
C61 P4 C55 98.59(7) .
C67 P4 C55 98.11(7) .
C61 P4 Ru1 120.02(6) .
C67 P4 Ru1 122.27(5) .
C55 P4 Ru1 114.85(5) .
P3 Ru1 P1 118.574(18) .
P3 Ru1 P4 113.388(16) .
P1 Ru1 P4 106.557(16) .
P3 Ru1 P2 106.397(16) .
P1 Ru1 P2 107.581(16) .
P4 Ru1 P2 103.126(16) .
C2R C1R C6R 121.4(3) .
C1R C2R C3R 120.0(4) .
C2R C3R C4R 119.7(4) .
C3R C4R C5R 119.4(3) .
C6R C5R C4R 119.9(4) .
C5R C6R C1R 119.5(3) .
C2S C1S C3S 119.8(2) 2_657
C1S C2S C3S 120.5(2) .
C2S C3S C1S 119.7(2) 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(3) .
C1 C6 1.398(2) .
C1 P1 1.8588(16) .
C2 C3 1.393(2) .
C3 C4 1.390(3) .
C4 C5 1.384(3) .
C5 C6 1.405(2) .
C7 C8 1.400(3) .
C7 C12 1.400(3) .
C7 P1 1.848(2) .
C8 C9 1.391(3) .
C9 C10 1.387(3) .
C10 C11 1.392(4) .
C11 C12 1.399(3) .
C13 C14 1.398(3) .
C13 C18 1.401(2) .
C13 P1 1.8590(17) .
C14 C15 1.395(3) .
C15 C16 1.389(3) .
C16 C17 1.390(3) .
C17 C18 1.391(2) .
C19 C24 1.402(2) .
C19 C20 1.402(2) .
C19 P2 1.8538(16) .
C20 C21 1.389(2) .
C21 C22 1.396(2) .
C22 C23 1.390(3) .
C23 C24 1.396(2) .
C25 C30 1.395(2) .
C25 C26 1.402(2) .
C25 P2 1.8490(15) .
C26 C27 1.392(2) .
C27 C28 1.394(3) .
C28 C29 1.387(3) .
C29 C30 1.399(2) .
C31 C36 1.395(2) .
C31 C32 1.400(2) .
C31 P2 1.8505(15) .
C32 C33 1.396(2) .
C33 C34 1.389(3) .
C34 C35 1.388(3) .
C35 C36 1.391(2) .
C37 C42 1.401(2) .
C37 C38 1.403(2) .
C37 P3 1.8542(17) .
C38 C39 1.392(2) .
C39 C40 1.391(3) .
C40 C41 1.383(3) .
C41 C42 1.393(3) .
C43 C44 1.396(2) .
C43 C48 1.396(2) .
C43 P3 1.8573(17) .
C44 C45 1.396(3) .
C45 C46 1.385(3) .
C46 C47 1.386(3) .
C47 C48 1.395(2) .
C49 C54 1.391(3) .
C49 C50 1.401(2) .
C49 P3 1.8602(17) .
C50 C51 1.397(3) .
C51 C52 1.381(4) .
C52 C53 1.390(3) .
C53 C54 1.397(3) .
C55 C56 1.397(2) .
C55 C60 1.398(2) .
C55 P4 1.8548(16) .
C56 C57 1.393(2) .
C57 C58 1.389(3) .
C58 C59 1.383(3) .
C59 C60 1.401(2) .
C61 C66 1.395(2) .
C61 C62 1.398(2) .
C61 P4 1.8498(17) .
C62 C63 1.396(3) .
C63 C64 1.379(4) .
C64 C65 1.393(3) .
C65 C66 1.390(2) .
C67 C72 1.398(2) .
C67 C68 1.402(2) .
C67 P4 1.8517(17) .
C68 C69 1.395(2) .
C69 C70 1.391(3) .
C70 C71 1.392(3) .
C71 C72 1.387(3) .
P1 Ru1 2.3611(5) .
P2 Ru1 2.4133(5) .
P3 Ru1 2.2811(5) .
P4 Ru1 2.3944(5) .
C1R C2R 1.362(5) .
C1R C6R 1.374(5) .
C2R C3R 1.372(6) .
C3R C4R 1.385(7) .
C4R C5R 1.404(7) .
C5R C6R 1.362(5) .
C1S C2S 1.379(4) .
C1S C3S 1.381(4) 2_657
C2S C3S 1.380(4) .
C3S C1S 1.381(4) 2_657
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.2(3) . .
P1 C1 C2 C3 179.08(15) . .
C1 C2 C3 C4 -1.4(3) . .
C2 C3 C4 C5 1.3(3) . .
C3 C4 C5 C6 0.3(3) . .
C2 C1 C6 C5 1.8(2) . .
P1 C1 C6 C5 -177.41(13) . .
C4 C5 C6 C1 -1.9(3) . .
C12 C7 C8 C9 0.7(3) . .
P1 C7 C8 C9 -175.66(15) . .
C7 C8 C9 C10 -1.2(3) . .
C8 C9 C10 C11 0.8(3) . .
C9 C10 C11 C12 0.1(3) . .
C10 C11 C12 C7 -0.6(3) . .
C8 C7 C12 C11 0.2(3) . .
P1 C7 C12 C11 176.38(14) . .
C18 C13 C14 C15 1.7(3) . .
P1 C13 C14 C15 -177.53(18) . .
C13 C14 C15 C16 -0.7(4) . .
C14 C15 C16 C17 -0.7(3) . .
C15 C16 C17 C18 1.1(3) . .
C16 C17 C18 C13 -0.1(3) . .
C14 C13 C18 C17 -1.3(3) . .
P1 C13 C18 C17 177.97(14) . .
C24 C19 C20 C21 -0.4(2) . .
P2 C19 C20 C21 178.32(13) . .
C19 C20 C21 C22 -0.5(3) . .
C20 C21 C22 C23 0.7(3) . .
C21 C22 C23 C24 0.1(3) . .
C22 C23 C24 C19 -1.0(3) . .
C20 C19 C24 C23 1.2(2) . .
P2 C19 C24 C23 -177.48(14) . .
C30 C25 C26 C27 0.3(2) . .
P2 C25 C26 C27 -177.60(13) . .
C25 C26 C27 C28 -0.4(3) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 0.6(3) . .
C26 C25 C30 C29 0.2(2) . .
P2 C25 C30 C29 178.01(13) . .
C28 C29 C30 C25 -0.6(3) . .
C36 C31 C32 C33 0.4(2) . .
P2 C31 C32 C33 179.63(13) . .
C31 C32 C33 C34 -1.1(3) . .
C32 C33 C34 C35 0.8(3) . .
C33 C34 C35 C36 0.3(3) . .
C34 C35 C36 C31 -1.1(3) . .
C32 C31 C36 C35 0.7(3) . .
P2 C31 C36 C35 -178.57(16) . .
C42 C37 C38 C39 0.7(3) . .
P3 C37 C38 C39 -178.91(14) . .
C37 C38 C39 C40 0.3(3) . .
C38 C39 C40 C41 -0.9(3) . .
C39 C40 C41 C42 0.4(3) . .
C40 C41 C42 C37 0.6(3) . .
C38 C37 C42 C41 -1.1(3) . .
P3 C37 C42 C41 178.43(15) . .
C48 C43 C44 C45 -1.6(3) . .
P3 C43 C44 C45 -179.84(16) . .
C43 C44 C45 C46 0.3(3) . .
C44 C45 C46 C47 1.1(3) . .
C45 C46 C47 C48 -1.3(3) . .
C46 C47 C48 C43 -0.1(3) . .
C44 C43 C48 C47 1.5(2) . .
P3 C43 C48 C47 179.75(13) . .
C54 C49 C50 C51 0.7(3) . .
P3 C49 C50 C51 -174.51(15) . .
C49 C50 C51 C52 -0.2(3) . .
C50 C51 C52 C53 -0.3(3) . .
C51 C52 C53 C54 0.3(4) . .
C50 C49 C54 C53 -0.7(3) . .
P3 C49 C54 C53 174.60(16) . .
C52 C53 C54 C49 0.2(3) . .
C60 C55 C56 C57 0.1(3) . .
P4 C55 C56 C57 -177.52(14) . .
C55 C56 C57 C58 -0.8(3) . .
C56 C57 C58 C59 0.5(3) . .
C57 C58 C59 C60 0.5(3) . .
C56 C55 C60 C59 0.9(3) . .
P4 C55 C60 C59 178.42(14) . .
C58 C59 C60 C55 -1.2(3) . .
C66 C61 C62 C63 -0.6(3) . .
P4 C61 C62 C63 176.63(19) . .
C61 C62 C63 C64 -0.9(4) . .
C62 C63 C64 C65 1.5(4) . .
C63 C64 C65 C66 -0.5(3) . .
C64 C65 C66 C61 -1.0(3) . .
C62 C61 C66 C65 1.5(3) . .
P4 C61 C66 C65 -175.84(15) . .
C72 C67 C68 C69 -0.3(2) . .
P4 C67 C68 C69 177.16(13) . .
C67 C68 C69 C70 -1.1(3) . .
C68 C69 C70 C71 1.4(3) . .
C69 C70 C71 C72 -0.2(3) . .
C70 C71 C72 C67 -1.2(3) . .
C68 C67 C72 C71 1.5(2) . .
P4 C67 C72 C71 -176.13(13) . .
C8 C7 P1 C1 94.49(15) . .
C12 C7 P1 C1 -81.73(15) . .
C8 C7 P1 C13 -164.54(14) . .
C12 C7 P1 C13 19.25(16) . .
C8 C7 P1 Ru1 -35.54(16) . .
C12 C7 P1 Ru1 148.25(12) . .
C2 C1 P1 C7 169.50(14) . .
C6 C1 P1 C7 -11.27(15) . .
C2 C1 P1 C13 67.93(15) . .
C6 C1 P1 C13 -112.84(15) . .
C2 C1 P1 Ru1 -54.02(15) . .
C6 C1 P1 Ru1 125.21(13) . .
C14 C13 P1 C7 -93.48(19) . .
C18 C13 P1 C7 87.29(16) . .
C14 C13 P1 C1 6.3(2) . .
C18 C13 P1 C1 -172.95(15) . .
C14 C13 P1 Ru1 129.86(17) . .
C18 C13 P1 Ru1 -49.37(17) . .
C30 C25 P2 C31 2.25(15) . .
C26 C25 P2 C31 -179.93(13) . .
C30 C25 P2 C19 -99.11(14) . .
C26 C25 P2 C19 78.70(13) . .
C30 C25 P2 Ru1 129.96(12) . .
C26 C25 P2 Ru1 -52.23(14) . .
C36 C31 P2 C25 87.79(14) . .
C32 C31 P2 C25 -91.47(14) . .
C36 C31 P2 C19 -171.71(14) . .
C32 C31 P2 C19 9.03(15) . .
C36 C31 P2 Ru1 -40.18(15) . .
C32 C31 P2 Ru1 140.56(12) . .
C24 C19 P2 C25 0.49(15) . .
C20 C19 P2 C25 -178.14(13) . .
C24 C19 P2 C31 -100.46(14) . .
C20 C19 P2 C31 80.91(13) . .
C24 C19 P2 Ru1 129.81(13) . .
C20 C19 P2 Ru1 -48.82(14) . .
C42 C37 P3 C43 101.44(16) . .
C38 C37 P3 C43 -78.99(14) . .
C42 C37 P3 C49 1.59(17) . .
C38 C37 P3 C49 -178.83(14) . .
C42 C37 P3 Ru1 -133.23(14) . .
C38 C37 P3 Ru1 46.35(15) . .
C44 C43 P3 C37 -0.71(16) . .
C48 C43 P3 C37 -178.90(13) . .
C44 C43 P3 C49 98.90(15) . .
C48 C43 P3 C49 -79.30(14) . .
C44 C43 P3 Ru1 -130.52(14) . .
C48 C43 P3 Ru1 51.28(14) . .
C54 C49 P3 C37 -92.58(15) . .
C50 C49 P3 C37 82.59(15) . .
C54 C49 P3 C43 166.98(14) . .
C50 C49 P3 C43 -17.85(16) . .
C54 C49 P3 Ru1 41.61(16) . .
C50 C49 P3 Ru1 -143.22(13) . .
C66 C61 P4 C67 81.05(15) . .
C62 C61 P4 C67 -96.12(18) . .
C66 C61 P4 C55 -179.37(14) . .
C62 C61 P4 C55 3.45(19) . .
C66 C61 P4 Ru1 -54.05(16) . .
C62 C61 P4 Ru1 128.77(16) . .
C72 C67 P4 C61 173.14(13) . .
C68 C67 P4 C61 -4.31(15) . .
C72 C67 P4 C55 73.16(13) . .
C68 C67 P4 C55 -104.30(14) . .
C72 C67 P4 Ru1 -53.14(14) . .
C68 C67 P4 Ru1 129.41(12) . .
C56 C55 P4 C61 82.41(14) . .
C60 C55 P4 C61 -95.11(15) . .
C56 C55 P4 C67 -177.78(14) . .
C60 C55 P4 C67 4.70(16) . .
C56 C55 P4 Ru1 -46.46(15) . .
C60 C55 P4 Ru1 136.02(13) . .
C6R C1R C2R C3R -2.0(4) . .
C1R C2R C3R C4R 0.6(5) . .
C2R C3R C4R C5R 1.4(5) . .
C3R C4R C5R C6R -2.0(5) . .
C4R C5R C6R C1R 0.6(5) . .
C2R C1R C6R C5R 1.4(4) . .
C3S C1S C2S C3S 0.1(4) 2_657 .
C1S C2S C3S C1S -0.1(4) . 2_657
