#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:06:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178737 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084869.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_4084869
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            'C72 H62 P4 Ru'
_chemical_formula_weight         1152.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.028(3)
_cell_length_b                   19.028(3)
_cell_length_c                   26.297(4)
_cell_measurement_reflns_used    573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.92
_cell_volume                     8246(2)
_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 0.796
_diffrn_measured_fraction_theta_max 0.920
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.2369
_diffrn_reflns_Laue_measured_fraction_full 0.796
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_point_group_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.987
_diffrn_reflns_theta_min         0.774
_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    0.447
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.9159
_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            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2414
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1128P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3018
_reflns_number_total             7939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5010572_si_001.cif
_cod_data_source_block           mo_HRS303_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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        8245(3)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4084869
#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   0.916
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
_atom_site_refinement_flags_occupancy
C1A C 0.9618(7) 0.1080(7) 0.1589(4) 0.018(3) Uani 1 1 d . U .
C2A C 1.0281(8) 0.1206(8) 0.1345(5) 0.034(4) Uani 1 1 d . . .
H32A H 1.0699 0.1195 0.1536 0.041 Uiso 1 1 calc R U .
C3A C 1.0400(9) 0.1351(7) 0.0831(5) 0.035(4) Uani 1 1 d . . .
H33A H 1.0885 0.1441 0.0670 0.042 Uiso 1 1 calc R U .
C4A C 0.9775(8) 0.1361(7) 0.0556(5) 0.030(3) Uani 1 1 d . . .
H34A H 0.9836 0.1459 0.0200 0.036 Uiso 1 1 calc R U .
C5A C 0.9079(9) 0.1232(8) 0.0789(5) 0.041(4) Uani 1 1 d . . .
H35A H 0.8669 0.1253 0.0595 0.049 Uiso 1 1 calc R U .
C6A C 0.8967(8) 0.1070(8) 0.1304(5) 0.036(4) Uani 1 1 d . . .
H36A H 0.8474 0.0956 0.1465 0.043 Uiso 1 1 calc R U .
C7A C 0.8511(8) 0.0650(8) 0.2396(5) 0.031(3) Uani 1 1 d . . .
C8A C 0.7871(8) -0.0109(8) 0.2444(4) 0.031(3) Uani 1 1 d . . .
H30A H 0.7979 -0.0545 0.2467 0.037 Uiso 1 1 calc R U .
C9A C 0.7068(8) -0.0295(8) 0.2463(5) 0.035(4) Uani 1 1 d . . .
H29A H 0.6643 -0.0844 0.2480 0.042 Uiso 1 1 calc R U .
C10A C 0.6893(9) 0.0329(10) 0.2456(5) 0.045(4) Uani 1 1 d . . .
H28A H 0.6347 0.0215 0.2474 0.054 Uiso 1 1 calc R U .
C11A C 0.7516(9) 0.1113(9) 0.2422(5) 0.044(4) Uani 1 1 d . . .
H27A H 0.7399 0.1543 0.2405 0.052 Uiso 1 1 calc R U .
C12A C 0.8306(7) 0.1286(8) 0.2413(5) 0.035(4) Uani 1 1 d . . .
H26A H 0.8729 0.1836 0.2417 0.042 Uiso 1 1 calc R U .
C19A C 1.0093(7) 0.1948(8) 0.2515(5) 0.027(3) Uani 1 1 d . . .
C20A C 1.0091(8) 0.2073(8) 0.3030(5) 0.038(4) Uani 1 1 d . . .
H20A H 0.9831 0.1616 0.3249 0.046 Uiso 1 1 calc R U .
C21A C 1.0449(8) 0.2831(8) 0.3237(5) 0.033(3) Uani 1 1 d . . .
H21A H 1.0393 0.2897 0.3590 0.040 Uiso 1 1 calc R U .
C22A C 1.0896(9) 0.3508(8) 0.2931(6) 0.048(4) Uani 1 1 d . . .
H22A H 1.1198 0.4035 0.3075 0.058 Uiso 1 1 calc R U .
C23A C 1.0888(9) 0.3396(9) 0.2419(6) 0.053(5) Uani 1 1 d . . .
H23A H 1.1161 0.3850 0.2198 0.064 Uiso 1 1 calc R U .
C24A C 1.0476(8) 0.2607(8) 0.2217(5) 0.035(4) Uani 1 1 d . . .
H24A H 1.0468 0.2537 0.1859 0.042 Uiso 1 1 calc R U .
C25A C 1.0389(9) -0.0597(9) 0.3844(5) 0.036(4) Uani 1 1 d . . .
C26A C 1.0834(7) -0.0327(8) 0.4290(5) 0.031(3) Uani 1 1 d . . .
H2A H 1.0972 0.0190 0.4424 0.037 Uiso 1 1 calc R U .
C27A C 1.1078(10) -0.0812(10) 0.4542(6) 0.057(5) Uani 1 1 d . . .
H3A H 1.1397 -0.0612 0.4841 0.068 Uiso 1 1 calc R U .
C28A C 1.0868(10) -0.1587(11) 0.4366(6) 0.056(5) Uani 1 1 d . . .
H4A H 1.1014 -0.1927 0.4547 0.067 Uiso 1 1 calc R U .
C29A C 1.0440(9) -0.1829(9) 0.3921(6) 0.049(4) Uani 1 1 d . . .
H5A H 1.0307 -0.2342 0.3783 0.059 Uiso 1 1 calc R U .
C30A C 1.0192(9) -0.1351(8) 0.3663(5) 0.045(4) Uani 1 1 d . . .
H6A H 0.9884 -0.1548 0.3360 0.054 Uiso 1 1 calc R U .
C1B C 0.6267(10) 0.4475(9) 0.3024(5) 0.045(4) Uani 1 1 d . . .
C2B C 0.5943(9) 0.3833(9) 0.2662(5) 0.044(4) Uani 1 1 d . . .
H2B H 0.5801 0.3308 0.2783 0.052 Uiso 1 1 calc R U .
C3B C 0.5814(8) 0.3899(9) 0.2157(5) 0.042(4) Uani 1 1 d . . .
H3B H 0.5637 0.3449 0.1933 0.051 Uiso 1 1 calc R U .
C4B C 0.5953(7) 0.4645(9) 0.1981(5) 0.035(4) Uani 1 1 d . . .
H4B H 0.5835 0.4702 0.1638 0.042 Uiso 1 1 calc R U .
C5B C 0.6254(8) 0.5289(9) 0.2297(5) 0.040(4) Uani 1 1 d . . .
H5B H 0.6359 0.5797 0.2163 0.048 Uiso 1 1 calc R U .
C6B C 0.6415(9) 0.5251(9) 0.2796(6) 0.052(4) Uani 1 1 d . . .
H6B H 0.6624 0.5724 0.3001 0.062 Uiso 1 1 calc R U .
C7B C 0.5323(10) 0.4212(9) 0.3900(6) 0.046(4) Uani 1 1 d . . .
C8B C 0.4739(9) 0.4128(9) 0.3575(6) 0.052(5) Uani 1 1 d . . .
H8B H 0.4824 0.4112 0.3221 0.063 Uiso 1 1 calc R U .
C9B C 0.4043(10) 0.4065(9) 0.3737(7) 0.063(5) Uani 1 1 d . . .
H9B H 0.3642 0.3989 0.3494 0.076 Uiso 1 1 calc R U .
C10B C 0.3891(11) 0.4107(9) 0.4246(7) 0.058(5) Uani 1 1 d . . .
H10B H 0.3408 0.4092 0.4355 0.069 Uiso 1 1 calc R U .
C11B C 0.4455(13) 0.4172(13) 0.4583(7) 0.093(7) Uani 1 1 d . . .
H11B H 0.4361 0.4170 0.4938 0.111 Uiso 1 1 calc R U .
C12B C 0.5172(11) 0.4241(10) 0.4406(6) 0.063(5) Uani 1 1 d . . .
H12B H 0.5575 0.4312 0.4646 0.076 Uiso 1 1 calc R U .
C13B C 0.7026(9) 0.5367(11) 0.3886(6) 0.059(5) Uani 1 1 d . . .
C14B C 0.6828(11) 0.5838(11) 0.4203(6) 0.065(5) Uani 1 1 d . . .
H14B H 0.6291 0.5633 0.4328 0.078 Uiso 1 1 calc R U .
C15B C 0.7442(11) 0.6613(11) 0.4327(6) 0.069(6) Uani 1 1 d . . .
H15B H 0.7326 0.6934 0.4550 0.083 Uiso 1 1 calc R U .
C16B C 0.8228(13) 0.6934(11) 0.4133(6) 0.077(6) Uani 1 1 d . . .
H16B H 0.8645 0.7459 0.4232 0.093 Uiso 1 1 calc R U .
C17B C 0.8384(10) 0.6479(9) 0.3798(6) 0.064(5) Uani 1 1 d . . .
H17B H 0.8900 0.6715 0.3638 0.076 Uiso 1 1 calc R U .
C18B C 0.7800(9) 0.5668(9) 0.3684(6) 0.056(5) Uani 1 1 d . . .
H18B H 0.7929 0.5340 0.3477 0.067 Uiso 1 1 calc R U .
C19B C 0.6738(12) 0.2525(12) 0.5182(6) 0.078(6) Uani 1 1 d . . .
C20B C 0.7256(14) 0.2280(13) 0.5011(8) 0.096(8) Uani 1 1 d . . .
H14D H 0.7524 0.2506 0.4698 0.116 Uiso 1 1 calc R U .
C21B C 0.7429(11) 0.1752(12) 0.5237(7) 0.079(6) Uani 1 1 d . . .
H16D H 0.7823 0.1631 0.5109 0.095 Uiso 1 1 calc R U .
C22B C 0.6976(15) 0.1394(14) 0.5680(7) 0.096(7) Uani 1 1 d . . .
H1D H 0.7070 0.1017 0.5862 0.115 Uiso 1 1 calc R U .
C23B C 0.6407(15) 0.1567(14) 0.5859(8) 0.105(8) Uani 1 1 d . . .
H15D H 0.6097 0.1301 0.6153 0.127 Uiso 1 1 calc R U .
C24B C 0.6292(15) 0.2114(14) 0.5615(8) 0.115(9) Uani 1 1 d . . .
H17D H 0.5892 0.2231 0.5738 0.138 Uiso 1 1 calc R U .
C1C C 0.1848(7) 0.6252(7) 0.1866(4) 0.023(3) Uani 1 1 d . U .
C2C C 0.2384(8) 0.6910(8) 0.2135(5) 0.026(3) Uani 1 1 d . . .
H2C H 0.2820 0.7347 0.1960 0.031 Uiso 1 1 calc R U .
C3C C 0.2321(8) 0.6969(8) 0.2649(5) 0.033(3) Uani 1 1 d . . .
H3C H 0.2707 0.7445 0.2822 0.040 Uiso 1 1 calc R U .
C4C C 0.1696(8) 0.6338(8) 0.2919(5) 0.037(4) Uani 1 1 d . . .
H4C H 0.1646 0.6376 0.3276 0.044 Uiso 1 1 calc R U .
C5C C 0.1132(8) 0.5631(9) 0.2644(5) 0.038(4) Uani 1 1 d . . .
H5C H 0.0702 0.5194 0.2823 0.045 Uiso 1 1 calc R U .
C6C C 0.1193(8) 0.5564(8) 0.2118(5) 0.028(3) Uani 1 1 d . . .
H6C H 0.0822 0.5090 0.1937 0.034 Uiso 1 1 calc R U .
C7C C 0.1496(7) 0.6783(7) 0.0958(4) 0.020(3) Uani 1 1 d . U .
C8C C 0.1059(7) 0.6988(7) 0.1278(5) 0.025(3) Uani 1 1 d . . .
H8C H 0.1025 0.6862 0.1630 0.029 Uiso 1 1 calc R U .
C9C C 0.0660(8) 0.7384(8) 0.1086(6) 0.042(4) Uani 1 1 d . . .
H9C H 0.0358 0.7528 0.1308 0.050 Uiso 1 1 calc R U .
C10C C 0.0708(9) 0.7564(8) 0.0574(6) 0.044(4) Uani 1 1 d . . .
H10C H 0.0439 0.7834 0.0445 0.053 Uiso 1 1 calc R U .
C11C C 0.1139(9) 0.7357(9) 0.0250(5) 0.045(4) Uani 1 1 d . . .
H11C H 0.1179 0.7481 -0.0102 0.054 Uiso 1 1 calc R U .
C12C C 0.1511(8) 0.6962(7) 0.0456(5) 0.034(4) Uani 1 1 d . . .
H12C H 0.1798 0.6804 0.0232 0.041 Uiso 1 1 calc R U .
C13C C 0.1215(7) 0.5167(7) 0.1029(4) 0.023(3) Uani 1 1 d . . .
C14C C 0.0422(8) 0.4966(8) 0.0880(5) 0.038(4) Uani 1 1 d . . .
H14C H 0.0279 0.5374 0.0832 0.046 Uiso 1 1 calc R U .
C15C C -0.0152(7) 0.4132(7) 0.0805(5) 0.027(3) Uani 1 1 d . . .
H15C H -0.0688 0.3986 0.0705 0.032 Uiso 1 1 calc R U .
C16C C 0.0033(9) 0.3535(8) 0.0869(4) 0.034(4) Uani 1 1 d . . .
H16C H -0.0364 0.2983 0.0810 0.041 Uiso 1 1 calc R U .
C17C C 0.0792(8) 0.3739(7) 0.1019(4) 0.025(3) Uani 1 1 d . . .
H17C H 0.0922 0.3323 0.1073 0.030 Uiso 1 1 calc R U .
C18C C 0.1392(7) 0.4552(7) 0.1097(4) 0.024(3) Uani 1 1 d . . .
H18C H 0.1923 0.4681 0.1196 0.029 Uiso 1 1 calc R U .
C19C C 0.2619(7) 0.5709(7) -0.0404(5) 0.020(3) Uani 1 1 d . . .
C20C C 0.1840(7) 0.5288(7) -0.0243(4) 0.025(3) Uani 1 1 d . . .
H20C H 0.1676 0.5479 0.0041 0.030 Uiso 1 1 calc R U .
C21C C 0.1272(7) 0.4576(7) -0.0489(5) 0.026(3) Uani 1 1 d . . .
H21C H 0.0733 0.4277 -0.0362 0.032 Uiso 1 1 calc R U .
C22C C 0.1485(8) 0.4309(7) -0.0910(5) 0.029(3) Uani 1 1 d . . .
H22C H 0.1093 0.3841 -0.1088 0.035 Uiso 1 1 calc R U .
C23C C 0.2297(8) 0.4737(8) -0.1079(5) 0.031(3) Uani 1 1 d . . .
H23C H 0.2467 0.4550 -0.1363 0.037 Uiso 1 1 calc R U .
C24C C 0.2838(7) 0.5430(7) -0.0825(5) 0.025(3) Uani 1 1 d . . .
H24C H 0.3382 0.5728 -0.0943 0.030 Uiso 1 1 calc R U .
P1A P 1.0000 0.0000 0.3503(2) 0.0262(15) Uani 1 3 d S T P
P2A P 0.9547(2) 0.0885(2) 0.22951(13) 0.0259(9) Uani 1 1 d . . .
P1B P 0.6304(2) 0.4310(2) 0.36992(15) 0.0443(11) Uani 1 1 d . . .
P2B P 0.6667 0.3333 0.4846(3) 0.069(3) Uani 1 3 d S T P
P1C P 0.20196(19) 0.62244(19) 0.11666(13) 0.0227(8) Uani 1 1 d . . .
P2C P 0.3333 0.6667 -0.0066(2) 0.0206(14) Uani 1 3 d S T P
Ru1A Ru 1.0000 0.0000 0.26136(8) 0.0380(6) Uani 1 3 d S T P
H1RA H 1.0112 -0.0711 0.2860 0.046 Uiso 0.6667 1 d R U P
Ru1B Ru 0.6667 0.3333 0.39380(9) 0.0585(8) Uani 1 3 d S T P
H1RB H 0.6805 0.2720 0.4294 0.070 Uiso 0.6667 1 d R U P
Ru1C Ru 0.3333 0.6667 0.08226(7) 0.0335(6) Uani 1 3 d S T P
H1RC H 0.3938 0.7423 0.0482 0.040 Uiso 0.6667 1 d R U P
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_1
_geom_angle_site_symmetry_3
C2A C1A C6A 119.0(12) . .
C2A C1A P2A 118.8(10) . .
C6A C1A P2A 122.2(9) . .
C1A C2A C3A 124.0(14) . .
C2A C3A C4A 117.1(14) . .
C5A C4A C3A 121.2(13) . .
C4A C5A C6A 120.5(13) . .
C5A C6A C1A 118.1(13) . .
C8A C7A C12A 114.6(12) . .
C8A C7A P2A 124.4(10) . .
C12A C7A P2A 120.9(10) . .
C7A C8A C9A 124.3(13) . .
C10A C9A C8A 119.2(13) . .
C11A C10A C9A 119.2(13) . .
C10A C11A C12A 120.8(13) . .
C11A C12A C7A 121.5(13) . .
C24A C19A C20A 117.3(13) . .
C24A C19A P2A 125.9(10) . .
C20A C19A P2A 116.7(10) . .
C21A C20A C19A 122.3(13) . .
C20A C21A C22A 119.9(13) . .
C23A C22A C21A 118.2(14) . .
C22A C23A C24A 119.8(14) . .
C19A C24A C23A 122.1(14) . .
C30A C25A C26A 118.5(13) . .
C30A C25A P1A 119.0(10) . .
C26A C25A P1A 122.4(11) . .
C25A C26A C27A 120.1(13) . .
C26A C27A C28A 121.8(14) . .
C29A C28A C27A 116.5(15) . .
C28A C29A C30A 122.4(15) . .
C25A C30A C29A 120.6(14) . .
C2B C1B C6B 111.7(12) . .
C2B C1B P1B 123.0(11) . .
C6B C1B P1B 124.3(10) . .
C3B C2B C1B 126.3(14) . .
C2B C3B C4B 117.7(13) . .
C5B C4B C3B 120.2(13) . .
C4B C5B C6B 123.4(14) . .
C5B C6B C1B 120.6(13) . .
C8B C7B C12B 116.4(15) . .
C8B C7B P1B 124.0(12) . .
C12B C7B P1B 119.6(12) . .
C9B C8B C7B 122.0(16) . .
C8B C9B C10B 122.0(18) . .
C11B C10B C9B 117.5(18) . .
C10B C11B C12B 119.3(17) . .
C7B C12B C11B 122.7(17) . .
C18B C13B C14B 122.1(16) . .
C18B C13B P1B 113.8(13) . .
C14B C13B P1B 124.1(12) . .
C15B C14B C13B 117.6(17) . .
C14B C15B C16B 121.9(18) . .
C17B C16B C15B 118.8(18) . .
C16B C17B C18B 121.7(16) . .
C13B C18B C17B 117.5(15) . .
C20B C19B C24B 115(2) . .
C20B C19B P2B 119.8(14) . .
C24B C19B P2B 125.4(19) . .
C21B C20B C19B 127(2) . .
C20B C21B C22B 114(2) . .
C23B C22B C21B 122(2) . .
C24B C23B C22B 119(2) . .
C23B C24B C19B 122(2) . .
C2C C1C C6C 120.6(12) . .
C2C C1C P1C 118.6(10) . .
C6C C1C P1C 120.8(9) . .
C1C C2C C3C 122.5(13) . .
C2C C3C C4C 120.5(14) . .
C3C C4C C5C 118.0(13) . .
C6C C5C C4C 121.9(13) . .
C5C C6C C1C 116.6(12) . .
C12C C7C C8C 117.7(12) . .
C12C C7C P1C 118.6(10) . .
C8C C7C P1C 123.6(9) . .
C7C C8C C9C 120.0(13) . .
C10C C9C C8C 119.8(13) . .
C11C C10C C9C 120.6(13) . .
C10C C11C C12C 117.4(14) . .
C7C C12C C11C 124.5(14) . .
C18C C13C C14C 119.0(12) . .
C18C C13C P1C 118.4(9) . .
C14C C13C P1C 122.5(10) . .
C13C C14C C15C 117.5(13) . .
C16C C15C C14C 122.8(12) . .
C17C C16C C15C 118.8(12) . .
C16C C17C C18C 121.4(12) . .
C13C C18C C17C 120.5(12) . .
C20C C19C C24C 118.3(12) . .
C20C C19C P2C 118.5(10) . .
C24C C19C P2C 123.1(9) . .
C19C C20C C21C 121.1(12) . .
C22C C21C C20C 120.4(12) . .
C21C C22C C23C 119.0(12) . .
C24C C23C C22C 118.7(12) . .
C23C C24C C19C 122.3(12) . .
C25A P1A C25A 98.8(5) 2_645 3_765
C25A P1A C25A 98.8(5) 2_645 .
C25A P1A C25A 98.8(5) 3_765 .
C25A P1A Ru1A 118.7(4) 2_645 .
C25A P1A Ru1A 118.7(4) 3_765 .
C25A P1A Ru1A 118.7(4) . .
C7A P2A C19A 99.9(6) . .
C7A P2A C1A 99.0(6) . .
C19A P2A C1A 98.4(6) . .
C7A P2A Ru1A 120.3(4) . .
C19A P2A Ru1A 117.3(4) . .
C1A P2A Ru1A 117.9(4) . .
C1B P1B C13B 98.3(7) . .
C1B P1B C7B 99.9(7) . .
C13B P1B C7B 101.3(7) . .
C1B P1B Ru1B 116.6(5) . .
C13B P1B Ru1B 115.7(6) . .
C7B P1B Ru1B 121.2(5) . .
C19B P2B C19B 98.8(8) 2_655 3_665
C19B P2B C19B 98.8(8) 2_655 .
C19B P2B C19B 98.8(8) 3_665 .
C19B P2B Ru1B 118.8(7) 2_655 .
C19B P2B Ru1B 118.8(7) 3_665 .
C19B P2B Ru1B 118.8(7) . .
C13C P1C C7C 100.0(5) . .
C13C P1C C1C 99.2(6) . .
C7C P1C C1C 97.1(5) . .
C13C P1C Ru1C 117.4(4) . .
C7C P1C Ru1C 116.9(4) . .
C1C P1C Ru1C 122.0(4) . .
C19C P2C C19C 99.2(5) 3_565 .
C19C P2C C19C 99.2(5) 3_565 2_665
C19C P2C C19C 99.2(5) . 2_665
C19C P2C Ru1C 118.4(4) 3_565 .
C19C P2C Ru1C 118.4(4) . .
C19C P2C Ru1C 118.4(4) 2_665 .
P1A Ru1A P2A 110.48(9) . .
P1A Ru1A P2A 110.48(9) . 2_645
P2A Ru1A P2A 108.44(10) . 2_645
P1A Ru1A P2A 110.48(9) . 3_765
P2A Ru1A P2A 108.44(10) . 3_765
P2A Ru1A P2A 108.44(10) 2_645 3_765
P1B Ru1B P1B 113.23(9) . 3_665
P1B Ru1B P1B 113.24(9) . 2_655
P1B Ru1B P1B 113.24(9) 3_665 2_655
P1B Ru1B P2B 105.38(11) . .
P1B Ru1B P2B 105.38(11) 3_665 .
P1B Ru1B P2B 105.38(11) 2_655 .
P2C Ru1C P1C 112.33(9) . 3_565
P2C Ru1C P1C 112.33(9) . 2_665
P1C Ru1C P1C 106.47(10) 3_565 2_665
P2C Ru1C P1C 112.33(9) . .
P1C Ru1C P1C 106.47(10) 3_565 .
P1C Ru1C P1C 106.47(10) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.325(15) .
C1A C6A 1.441(16) .
C1A P2A 1.885(12) .
C2A C3A 1.374(16) .
C3A C4A 1.400(17) .
C4A C5A 1.365(18) .
C5A C6A 1.382(16) .
C7A C8A 1.351(17) .
C7A C12A 1.446(17) .
C7A P2A 1.811(13) .
C8A C9A 1.387(17) .
C9A C10A 1.384(18) .
C10A C11A 1.367(19) .
C11A C12A 1.369(17) .
C19A C24A 1.342(17) .
C19A C20A 1.376(16) .
C19A P2A 1.844(13) .
C20A C21A 1.363(17) .
C21A C22A 1.392(18) .
C22A C23A 1.363(18) .
C23A C24A 1.404(19) .
C25A C30A 1.375(17) .
C25A C26A 1.385(16) .
C25A P1A 1.866(13) .
C26A C27A 1.391(18) .
C27A C28A 1.40(2) .
C28A C29A 1.367(19) .
C29A C30A 1.392(18) .
C1B C2B 1.422(17) .
C1B C6B 1.484(18) .
C1B P1B 1.811(14) .
C2B C3B 1.369(17) .
C3B C4B 1.386(18) .
C4B C5B 1.348(17) .
C5B C6B 1.358(17) .
C7B C8B 1.346(19) .
C7B C12B 1.368(19) .
C7B P1B 1.858(16) .
C8B C9B 1.34(2) .
C9B C10B 1.38(2) .
C10B C11B 1.35(2) .
C11B C12B 1.38(2) .
C13B C18B 1.390(19) .
C13B C14B 1.41(2) .
C13B P1B 1.847(17) .
C14B C15B 1.39(2) .
C15B C16B 1.40(2) .
C16B C17B 1.37(2) .
C17B C18B 1.41(2) .
C19B C20B 1.36(2) .
C19B C24B 1.40(2) .
C19B P2B 1.84(2) .
C20B C21B 1.34(2) .
C21B C22B 1.41(2) .
C22B C23B 1.36(2) .
C23B C24B 1.33(2) .
C1C C2C 1.354(15) .
C1C C6C 1.440(16) .
C1C P1C 1.872(12) .
C2C C3C 1.366(15) .
C3C C4C 1.390(17) .
C4C C5C 1.429(17) .
C5C C6C 1.398(16) .
C7C C12C 1.360(16) .
C7C C8C 1.371(15) .
C7C P1C 1.867(12) .
C8C C9C 1.403(17) .
C9C C10C 1.382(17) .
C10C C11C 1.369(18) .
C11C C12C 1.374(18) .
C13C C18C 1.381(16) .
C13C C14C 1.414(17) .
C13C P1C 1.855(12) .
C14C C15C 1.421(17) .
C15C C16C 1.357(17) .
C16C C17C 1.354(17) .
C17C C18C 1.405(16) .
C19C C20C 1.352(16) .
C19C C24C 1.378(16) .
C19C P2C 1.866(12) .
C20C C21C 1.399(15) .
C21C C22C 1.363(16) .
C22C C23C 1.410(17) .
C23C C24C 1.374(16) .
P1A C25A 1.866(13) 2_645
P1A C25A 1.866(13) 3_765
P1A Ru1A 2.340(6) .
P2A Ru1A 2.394(3) .
P1B Ru1B 2.368(4) .
P2B C19B 1.84(2) 2_655
P2B C19B 1.84(2) 3_665
P2B Ru1B 2.387(8) .
P1C Ru1C 2.381(3) .
P2C C19C 1.866(12) 3_565
P2C C19C 1.866(12) 2_665
P2C Ru1C 2.336(6) .
Ru1A P2A 2.394(3) 2_645
Ru1A P2A 2.394(3) 3_765
Ru1B P1B 2.368(4) 3_665
Ru1B P1B 2.368(4) 2_655
Ru1C P1C 2.381(3) 3_565
Ru1C P1C 2.381(3) 2_665
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_4
C6A C1A C2A C3A 1.8(19) .
P2A C1A C2A C3A 179.8(10) .
C1A C2A C3A C4A -0.3(19) .
C2A C3A C4A C5A 0.1(19) .
C3A C4A C5A C6A -1(2) .
C4A C5A C6A C1A 3(2) .
C2A C1A C6A C5A -3.0(18) .
P2A C1A C6A C5A 179.1(10) .
C12A C7A C8A C9A 6(2) .
P2A C7A C8A C9A -172.2(10) .
C7A C8A C9A C10A -3(2) .
C8A C9A C10A C11A 1(2) .
C9A C10A C11A C12A -2(2) .
C10A C11A C12A C7A 5(2) .
C8A C7A C12A C11A -6(2) .
P2A C7A C12A C11A 171.3(11) .
C24A C19A C20A C21A 1(2) .
P2A C19A C20A C21A -177.7(11) .
C19A C20A C21A C22A -6(2) .
C20A C21A C22A C23A 7(2) .
C21A C22A C23A C24A -4(2) .
C20A C19A C24A C23A 3(2) .
P2A C19A C24A C23A -179.0(11) .
C22A C23A C24A C19A -1(2) .
C30A C25A C26A C27A 1(2) .
P1A C25A C26A C27A 177.1(11) .
C25A C26A C27A C28A -2(2) .
C26A C27A C28A C29A 3(2) .
C27A C28A C29A C30A -3(2) .
C26A C25A C30A C29A 0(2) .
P1A C25A C30A C29A -177.0(11) .
C28A C29A C30A C25A 2(2) .
C6B C1B C2B C3B 4(2) .
P1B C1B C2B C3B 172.5(12) .
C1B C2B C3B C4B -5(2) .
C2B C3B C4B C5B 4(2) .
C3B C4B C5B C6B -2(2) .
C4B C5B C6B C1B 0(2) .
C2B C1B C6B C5B -1(2) .
P1B C1B C6B C5B -169.8(12) .
C12B C7B C8B C9B -1(2) .
P1B C7B C8B C9B -179.5(12) .
C7B C8B C9B C10B 2(3) .
C8B C9B C10B C11B -3(3) .
C9B C10B C11B C12B 4(3) .
C8B C7B C12B C11B 1(3) .
P1B C7B C12B C11B -180.0(15) .
C10B C11B C12B C7B -3(3) .
C18B C13B C14B C15B -3(3) .
P1B C13B C14B C15B 177.6(13) .
C13B C14B C15B C16B 2(3) .
C14B C15B C16B C17B 2(3) .
C15B C16B C17B C18B -6(3) .
C14B C13B C18B C17B -1(3) .
P1B C13B C18B C17B 178.4(13) .
C16B C17B C18B C13B 6(3) .
C24B C19B C20B C21B -7(4) .
P2B C19B C20B C21B 173.8(18) .
C19B C20B C21B C22B 4(3) .
C20B C21B C22B C23B 1(3) .
C21B C22B C23B C24B -2(4) .
C22B C23B C24B C19B 0(4) .
C20B C19B C24B C23B 4(3) .
P2B C19B C24B C23B -176(2) .
C6C C1C C2C C3C -2.1(18) .
P1C C1C C2C C3C -177.8(9) .
C1C C2C C3C C4C 0.7(19) .
C2C C3C C4C C5C 0.5(18) .
C3C C4C C5C C6C -0.2(19) .
C4C C5C C6C C1C -1.0(18) .
C2C C1C C6C C5C 2.2(17) .
P1C C1C C6C C5C 177.8(9) .
C12C C7C C8C C9C -1.3(17) .
P1C C7C C8C C9C -177.8(9) .
C7C C8C C9C C10C 0.2(19) .
C8C C9C C10C C11C 0(2) .
C9C C10C C11C C12C 0(2) .
C8C C7C C12C C11C 2.1(19) .
P1C C7C C12C C11C 178.8(11) .
C10C C11C C12C C7C -2(2) .
C18C C13C C14C C15C -0.4(18) .
P1C C13C C14C C15C -177.6(9) .
C13C C14C C15C C16C -0.1(19) .
C14C C15C C16C C17C 1(2) .
C15C C16C C17C C18C -1.5(19) .
C14C C13C C18C C17C -0.1(18) .
P1C C13C C18C C17C 177.3(9) .
C16C C17C C18C C13C 1.1(19) .
C24C C19C C20C C21C 1.5(18) .
P2C C19C C20C C21C 178.4(9) .
C19C C20C C21C C22C -2.6(19) .
C20C C21C C22C C23C 3.2(18) .
C21C C22C C23C C24C -2.7(18) .
C22C C23C C24C C19C 1.7(18) .
C20C C19C C24C C23C -1.1(18) .
P2C C19C C24C C23C -177.8(9) .
C30A C25A P1A C25A -170.7(13) 2_645
C26A C25A P1A C25A 12.9(12) 2_645
C30A C25A P1A C25A 88.8(16) 3_765
C26A C25A P1A C25A -87.6(8) 3_765
C30A C25A P1A Ru1A -41.0(14) .
C26A C25A P1A Ru1A 142.7(10) .
C8A C7A P2A C19A -159.0(12) .
C12A C7A P2A C19A 23.4(12) .
C8A C7A P2A C1A 100.7(12) .
C12A C7A P2A C1A -76.9(11) .
C8A C7A P2A Ru1A -29.1(14) .
C12A C7A P2A Ru1A 153.3(9) .
C24A C19A P2A C7A -106.8(12) .
C20A C19A P2A C7A 71.6(11) .
C24A C19A P2A C1A -6.1(13) .
C20A C19A P2A C1A 172.3(10) .
C24A C19A P2A Ru1A 121.4(11) .
C20A C19A P2A Ru1A -60.2(11) .
C2A C1A P2A C7A -173.8(10) .
C6A C1A P2A C7A 4.1(11) .
C2A C1A P2A C19A 84.7(11) .
C6A C1A P2A C19A -97.4(10) .
C2A C1A P2A Ru1A -42.4(11) .
C6A C1A P2A Ru1A 135.5(9) .
C2B C1B P1B C13B 165.0(13) .
C6B C1B P1B C13B -27.5(15) .
C2B C1B P1B C7B -91.9(14) .
C6B C1B P1B C7B 75.7(14) .
C2B C1B P1B Ru1B 40.6(15) .
C6B C1B P1B Ru1B -151.8(11) .
C18B C13B P1B C1B -65.1(14) .
C14B C13B P1B C1B 114.8(14) .
C18B C13B P1B C7B -167.1(12) .
C14B C13B P1B C7B 12.8(16) .
C18B C13B P1B Ru1B 59.8(13) .
C14B C13B P1B Ru1B -120.3(14) .
C8B C7B P1B C1B 11.7(15) .
C12B C7B P1B C1B -166.9(13) .
C8B C7B P1B C13B 112.4(14) .
C12B C7B P1B C13B -66.3(14) .
C8B C7B P1B Ru1B -117.9(13) .
C12B C7B P1B Ru1B 63.4(15) .
C20B C19B P2B C19B -88(2) 2_655
C24B C19B P2B C19B 91.9(15) 2_655
C20B C19B P2B C19B 171.2(18) 3_665
C24B C19B P2B C19B -8(2) 3_665
C20B C19B P2B Ru1B 41(2) .
C24B C19B P2B Ru1B -138.3(17) .
C18C C13C P1C C7C 174.9(10) .
C14C C13C P1C C7C -7.8(12) .
C18C C13C P1C C1C -86.1(10) .
C14C C13C P1C C1C 91.1(11) .
C18C C13C P1C Ru1C 47.4(11) .
C14C C13C P1C Ru1C -135.3(9) .
C12C C7C P1C C13C -83.5(10) .
C8C C7C P1C C13C 92.9(10) .
C12C C7C P1C C1C 175.8(10) .
C8C C7C P1C C1C -7.8(11) .
C12C C7C P1C Ru1C 44.4(11) .
C8C C7C P1C Ru1C -139.2(9) .
C2C C1C P1C C13C 172.7(10) .
C6C C1C P1C C13C -3.0(11) .
C2C C1C P1C C7C -85.9(10) .
C6C C1C P1C C7C 98.4(10) .
C2C C1C P1C Ru1C 42.0(11) .
C6C C1C P1C Ru1C -133.7(9) .
C20C C19C P2C C19C -83.7(13) 3_565
C24C C19C P2C C19C 93.0(7) 3_565
C20C C19C P2C C19C 175.3(9) 2_665
C24C C19C P2C C19C -8.0(11) 2_665
C20C C19C P2C Ru1C 45.8(10) .
C24C C19C P2C Ru1C -137.5(9) .
