#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084872.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_4084872
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            'C92 H83 O0.5 P5 Ru2'
_chemical_formula_weight         1553.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.219(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.30(2)
_cell_length_b                   13.349(6)
_cell_length_c                   22.582(11)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.38
_cell_volume                     14838(12)
_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 0.977
_diffrn_measured_fraction_theta_max 0.894
_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_unetI/netI     0.1824
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         0.827
_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    0.564
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15893
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1065
_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)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10760
_reflns_number_total             15893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5010572_si_001.cif
_cod_data_source_block           mo_HRS557b_25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        14837(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C92 H83 O0.50 P5 Ru2'
_cod_database_code               4084872
#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   0.946
_shelx_estimated_absorpt_t_max   0.989
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.11505(2) 0.28746(7) 0.15259(5) 0.0160(3) Uani 1 1 d D . . . .
H1A H 0.1336(8) 0.1847(11) 0.181(4) 0.024 Uiso 1 1 d D U . . .
H2A H 0.1493(3) 0.314(8) 0.143(3) 0.024 Uiso 1 1 d D U . . .
H3A H 0.1312(7) 0.317(6) 0.2215(17) 0.024 Uiso 1 1 d D U . . .
Ru2 Ru 0.16161(2) 0.25514(8) 0.20813(5) 0.0156(2) Uani 1 1 d D . . . .
H2RU H 0.1844 0.3283 0.2374 0.019 Uiso 1 1 d DR U . . .
P1 P 0.10893(7) 0.4638(3) 0.13824(16) 0.0208(8) Uani 1 1 d . . . . .
P2 P 0.07586(7) 0.2317(3) 0.19615(19) 0.0242(8) Uani 1 1 d . . . . .
P3 P 0.10708(7) 0.2118(3) 0.06010(16) 0.0200(8) Uani 1 1 d . . . . .
P4 P 0.20036(7) 0.2037(2) 0.16965(16) 0.0152(7) Uani 1 1 d . . . . .
P5 P 0.17112(7) 0.1933(3) 0.29930(16) 0.0193(8) Uani 1 1 d . . . . .
C1 C 0.1155(3) 0.5401(9) 0.2064(7) 0.028(2) Uani 1 1 d . U . . .
C2 C 0.1393(3) 0.5227(11) 0.2412(7) 0.032(2) Uani 1 1 d . U . . .
H2 H 0.1521 0.4746 0.2293 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1442(3) 0.5776(11) 0.2945(7) 0.036(2) Uani 1 1 d . U . . .
H3 H 0.1600 0.5632 0.3190 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1272(3) 0.6494(11) 0.3113(8) 0.036(2) Uani 1 1 d . U . . .
H4 H 0.1311 0.6861 0.3468 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1041(3) 0.6690(11) 0.2766(7) 0.034(2) Uani 1 1 d . U . . .
H5 H 0.0916 0.7180 0.2888 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0989(3) 0.6176(10) 0.2236(7) 0.030(2) Uani 1 1 d . U . . .
H6 H 0.0836 0.6360 0.1985 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0765(3) 0.5264(11) 0.1101(7) 0.029(4) Uani 1 1 d . . . . .
C8 C 0.0526(3) 0.5006(11) 0.1366(7) 0.029(3) Uani 1 1 d . U . . .
H8 H 0.0531 0.4528 0.1678 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0287(4) 0.5434(12) 0.1180(8) 0.048(5) Uani 1 1 d . . . . .
H9 H 0.0129 0.5296 0.1386 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0270(3) 0.6081(16) 0.0688(9) 0.061(6) Uani 1 1 d . . . . .
H10 H 0.0099 0.6328 0.0538 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0502(3) 0.6349(13) 0.0429(8) 0.044(5) Uani 1 1 d . . . . .
H11 H 0.0495 0.6807 0.0107 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0751(3) 0.5951(10) 0.0636(7) 0.029(4) Uani 1 1 d . . . . .
H12 H 0.0913 0.6151 0.0459 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1324(3) 0.5266(10) 0.0892(7) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.1491(3) 0.6022(10) 0.1061(7) 0.027(2) Uani 1 1 d . U . . .
H14 H 0.1500 0.6234 0.1463 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1653(3) 0.6511(10) 0.0650(7) 0.029(2) Uani 1 1 d . U . . .
H15 H 0.1768 0.7043 0.0785 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1649(3) 0.6244(10) 0.0068(7) 0.031(2) Uani 1 1 d . U . . .
H16 H 0.1751 0.6593 -0.0211 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1484(3) 0.5412(10) -0.0093(7) 0.029(2) Uani 1 1 d . U . . .
H17 H 0.1485 0.5158 -0.0486 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1326(3) 0.4976(11) 0.0290(7) 0.028(2) Uani 1 1 d . U . . .
H18 H 0.1209 0.4449 0.0153 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0599(3) 0.3132(11) 0.2511(7) 0.029(2) Uani 1 1 d . U . . .
C20 C 0.0746(3) 0.3923(10) 0.2759(7) 0.029(2) Uani 1 1 d . U . . .
H20 H 0.0922 0.4059 0.2626 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0645(3) 0.4521(11) 0.3195(7) 0.033(2) Uani 1 1 d . U . . .
H21 H 0.0747 0.5066 0.3361 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0387(3) 0.4292(12) 0.3381(7) 0.037(2) Uani 1 1 d . U . . .
H22 H 0.0311 0.4698 0.3674 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0243(3) 0.3499(12) 0.3150(8) 0.038(2) Uani 1 1 d . U . . .
H23 H 0.0071 0.3338 0.3296 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0346(3) 0.2932(12) 0.2707(8) 0.036(2) Uani 1 1 d . U . . .
H24 H 0.0242 0.2398 0.2535 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0449(3) 0.1935(11) 0.1515(7) 0.028(4) Uani 1 1 d . . . . .
C26 C 0.0369(3) 0.2542(11) 0.1040(7) 0.028(3) Uani 1 1 d . . . . .
H26 H 0.0474 0.3118 0.0956 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0138(3) 0.2313(14) 0.0685(9) 0.049(5) Uani 1 1 d . . . . .
H27 H 0.0086 0.2733 0.0359 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0018(4) 0.1478(15) 0.0801(9) 0.058(6) Uani 1 1 d . . . . .
H28 H -0.0174 0.1319 0.0553 0.070 Uiso 1 1 calc R U . . .
C29 C 0.0057(3) 0.0889(14) 0.1276(9) 0.051(5) Uani 1 1 d . . . . .
H29 H -0.0054 0.0334 0.1367 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0293(3) 0.1086(13) 0.1634(8) 0.041(4) Uani 1 1 d . . . . .
H30 H 0.0347 0.0650 0.1952 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0808(3) 0.1194(10) 0.2417(6) 0.024(2) Uani 1 1 d . U . . .
C32 C 0.0780(3) 0.1146(11) 0.3041(7) 0.028(2) Uani 1 1 d . U . . .
H32 H 0.0739 0.1742 0.3247 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0812(3) 0.0274(11) 0.3356(7) 0.030(2) Uani 1 1 d . U . . .
H33 H 0.0798 0.0275 0.3774 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0864(3) -0.0611(11) 0.3061(7) 0.030(2) Uani 1 1 d . U . . .
H34 H 0.0881 -0.1225 0.3273 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0890(3) -0.0588(10) 0.2468(7) 0.028(2) Uani 1 1 d . U . . .
H35 H 0.0922 -0.1198 0.2267 0.033 Uiso 1 1 calc R U . . .
C36 C 0.0870(3) 0.0287(10) 0.2143(7) 0.026(2) Uani 1 1 d . U . . .
H36 H 0.0900 0.0275 0.1731 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1001(3) 0.0769(10) 0.0653(6) 0.023(2) Uani 1 1 d . U . . .
C38 C 0.1211(3) 0.0131(10) 0.0838(6) 0.024(2) Uani 1 1 d . U . . .
H38 H 0.1390 0.0388 0.0898 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1162(3) -0.0886(10) 0.0934(6) 0.026(2) Uani 1 1 d . U . . .
H39 H 0.1309 -0.1317 0.1051 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0904(3) -0.1269(11) 0.0863(7) 0.028(2) Uani 1 1 d . U . . .
H40 H 0.0872 -0.1961 0.0927 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0689(3) -0.0630(11) 0.0694(7) 0.029(2) Uani 1 1 d . U . . .
H41 H 0.0510 -0.0893 0.0650 0.034 Uiso 1 1 calc R U . . .
C42 C 0.0730(3) 0.0346(10) 0.0594(7) 0.026(2) Uani 1 1 d . U . . .
H42 H 0.0580 0.0765 0.0482 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1357(3) 0.2128(11) 0.0110(6) 0.026(3) Uani 1 1 d . . . . .
C44 C 0.1556(3) 0.2835(9) 0.0179(6) 0.020(3) Uani 1 1 d . . . . .
H44 H 0.1562 0.3264 0.0515 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1754(3) 0.2932(10) -0.0243(7) 0.022(3) Uani 1 1 d . . . . .
H45 H 0.1890 0.3435 -0.0195 0.027 Uiso 1 1 calc R U . . .
C46 C 0.1751(3) 0.2299(9) -0.0727(6) 0.019(3) Uani 1 1 d . . . . .
H46 H 0.1882 0.2377 -0.1017 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1560(3) 0.1556(11) -0.0786(7) 0.030(4) Uani 1 1 d . . . . .
H47 H 0.1559 0.1106 -0.1112 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1369(3) 0.1472(10) -0.0368(6) 0.020(3) Uani 1 1 d . . . . .
H48 H 0.1241 0.0943 -0.0407 0.024 Uiso 1 1 calc R U . . .
C49 C 0.0813(3) 0.2520(11) 0.0005(6) 0.023(2) Uani 1 1 d . U . . .
C50 C 0.0713(3) 0.1889(11) -0.0453(6) 0.026(2) Uani 1 1 d . U . . .
H50 H 0.0770 0.1210 -0.0459 0.031 Uiso 1 1 calc R U . . .
C51 C 0.0527(3) 0.2246(11) -0.0909(7) 0.029(2) Uani 1 1 d . U . . .
H51 H 0.0460 0.1820 -0.1222 0.035 Uiso 1 1 calc R U . . .
C52 C 0.0447(3) 0.3216(11) -0.0881(7) 0.031(2) Uani 1 1 d . U . . .
H52 H 0.0320 0.3467 -0.1175 0.037 Uiso 1 1 calc R U . . .
C53 C 0.0544(3) 0.3837(11) -0.0446(7) 0.029(2) Uani 1 1 d . U . . .
H53 H 0.0492 0.4522 -0.0447 0.035 Uiso 1 1 calc R U . . .
C54 C 0.0722(3) 0.3456(11) 0.0009(7) 0.025(2) Uani 1 1 d . U . . .
H54 H 0.0778 0.3882 0.0330 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2163(2) 0.2969(10) 0.1216(6) 0.015(3) Uani 1 1 d . . . . .
C56 C 0.2057(3) 0.3923(10) 0.1150(6) 0.020(3) Uani 1 1 d . . . . .
H56 H 0.1895 0.4106 0.1333 0.024 Uiso 1 1 calc R U . . .
C57 C 0.2192(3) 0.4610(10) 0.0809(6) 0.025(3) Uani 1 1 d . . . . .
H57 H 0.2121 0.5269 0.0761 0.030 Uiso 1 1 calc R U . . .
C58 C 0.2426(3) 0.4356(10) 0.0537(6) 0.022(3) Uani 1 1 d . . . . .
H58 H 0.2517 0.4838 0.0311 0.027 Uiso 1 1 calc R U . . .
C59 C 0.2527(3) 0.3395(10) 0.0598(6) 0.025(3) Uani 1 1 d . . . . .
H59 H 0.2686 0.3205 0.0406 0.030 Uiso 1 1 calc R U . . .
C60 C 0.2396(3) 0.2713(10) 0.0938(6) 0.019(3) Uani 1 1 d . . . . .
H60 H 0.2466 0.2053 0.0983 0.023 Uiso 1 1 calc R U . . .
C61 C 0.2312(3) 0.1695(10) 0.2160(7) 0.023(3) Uani 1 1 d . . . . .
C62 C 0.2412(3) 0.2442(10) 0.2567(6) 0.023(3) Uani 1 1 d . . . . .
H62 H 0.2318 0.3061 0.2592 0.028 Uiso 1 1 calc R U . . .
C63 C 0.2641(3) 0.2280(10) 0.2922(7) 0.031(4) Uani 1 1 d . . . . .
H63 H 0.2704 0.2783 0.3194 0.037 Uiso 1 1 calc R U . . .
C64 C 0.2781(3) 0.1395(13) 0.2888(8) 0.038(4) Uani 1 1 d . . . . .
H64 H 0.2939 0.1291 0.3140 0.046 Uiso 1 1 calc R U . . .
C65 C 0.2697(3) 0.0657(12) 0.2498(7) 0.029(4) Uani 1 1 d . . . . .
H65 H 0.2792 0.0041 0.2482 0.035 Uiso 1 1 calc R U . . .
C66 C 0.2465(3) 0.0834(9) 0.2121(6) 0.021(3) Uani 1 1 d . . . . .
H66 H 0.2412 0.0346 0.1830 0.025 Uiso 1 1 calc R U . . .
C67 C 0.1969(3) 0.0923(10) 0.1227(6) 0.0185(19) Uani 1 1 d . U . . .
C68 C 0.1906(3) 0.0004(10) 0.1484(6) 0.0200(19) Uani 1 1 d . U . . .
H68 H 0.1885 -0.0027 0.1899 0.024 Uiso 1 1 calc R U . . .
C69 C 0.1875(3) -0.0862(11) 0.1148(6) 0.021(2) Uani 1 1 d . U . . .
H69 H 0.1842 -0.1479 0.1340 0.026 Uiso 1 1 calc R U . . .
C70 C 0.1890(3) -0.0842(11) 0.0531(6) 0.023(2) Uani 1 1 d . U . . .
H70 H 0.1867 -0.1432 0.0299 0.027 Uiso 1 1 calc R U . . .
C71 C 0.1942(3) 0.0097(10) 0.0269(6) 0.0196(19) Uani 1 1 d . U . . .
H71 H 0.1953 0.0144 -0.0149 0.024 Uiso 1 1 calc R U . . .
C72 C 0.1977(3) 0.0929(10) 0.0608(6) 0.0182(19) Uani 1 1 d . U . . .
H72 H 0.2008 0.1549 0.0417 0.022 Uiso 1 1 calc R U . . .
C73 C 0.1448(3) 0.2000(11) 0.3531(6) 0.026(2) Uani 1 1 d . U . . .
C74 C 0.1425(3) 0.1304(11) 0.3974(6) 0.029(2) Uani 1 1 d . U . . .
H74 H 0.1538 0.0726 0.3975 0.035 Uiso 1 1 calc R U . . .
C75 C 0.1240(3) 0.1411(11) 0.4433(7) 0.032(2) Uani 1 1 d . U . . .
H75 H 0.1223 0.0909 0.4727 0.039 Uiso 1 1 calc R U . . .
C76 C 0.1086(3) 0.2275(11) 0.4432(7) 0.033(2) Uani 1 1 d . U . . .
H76 H 0.0964 0.2368 0.4737 0.039 Uiso 1 1 calc R U . . .
C77 C 0.1103(3) 0.2977(11) 0.4027(6) 0.030(2) Uani 1 1 d . U . . .
H77 H 0.0995 0.3564 0.4046 0.036 Uiso 1 1 calc R U . . .
C78 C 0.1283(3) 0.2861(11) 0.3559(6) 0.028(2) Uani 1 1 d . U . . .
H78 H 0.1293 0.3366 0.3264 0.034 Uiso 1 1 calc R U . . .
C79 C 0.1968(3) 0.2543(11) 0.3498(7) 0.034(2) Uani 1 1 d . U . . .
C80 C 0.2003(3) 0.3573(11) 0.3473(7) 0.037(2) Uani 1 1 d . U . . .
H80 H 0.1899 0.3953 0.3186 0.044 Uiso 1 1 calc R U . . .
C81 C 0.2189(4) 0.4058(12) 0.3866(8) 0.042(2) Uani 1 1 d . U . . .
H81 H 0.2213 0.4763 0.3845 0.050 Uiso 1 1 calc R U . . .
C82 C 0.2338(4) 0.3506(12) 0.4284(8) 0.048(3) Uani 1 1 d . U . . .
H82 H 0.2477 0.3821 0.4526 0.057 Uiso 1 1 calc R U . . .
C83 C 0.2287(4) 0.2501(12) 0.4353(8) 0.047(3) Uani 1 1 d . U . . .
H83 H 0.2378 0.2150 0.4672 0.056 Uiso 1 1 calc R U . . .
C84 C 0.2111(3) 0.1997(12) 0.3976(7) 0.041(3) Uani 1 1 d . U . . .
H84 H 0.2082 0.1300 0.4025 0.049 Uiso 1 1 calc R U . . .
C85 C 0.1786(3) 0.0579(10) 0.3004(6) 0.023(2) Uani 1 1 d . U . . .
C86 C 0.2037(3) 0.0145(10) 0.3104(6) 0.027(2) Uani 1 1 d . U . . .
H86 H 0.2188 0.0537 0.3243 0.032 Uiso 1 1 calc R U . . .
C87 C 0.2067(3) -0.0892(10) 0.2995(6) 0.028(2) Uani 1 1 d . U . . .
H87 H 0.2243 -0.1186 0.3046 0.033 Uiso 1 1 calc R U . . .
C88 C 0.1855(3) -0.1472(11) 0.2824(6) 0.027(2) Uani 1 1 d . U . . .
H88 H 0.1878 -0.2175 0.2784 0.033 Uiso 1 1 calc R U . . .
C89 C 0.1601(3) -0.1037(10) 0.2703(6) 0.027(2) Uani 1 1 d . U . . .
H89 H 0.1452 -0.1434 0.2557 0.032 Uiso 1 1 calc R U . . .
C90 C 0.1568(3) -0.0026(10) 0.2797(6) 0.023(2) Uani 1 1 d . U . . .
H90 H 0.1394 0.0268 0.2720 0.028 Uiso 1 1 calc R U . . .
O1S O 0.0163(14) 0.834(4) 0.207(3) 0.111(16) Uani 0.25 1 d DG U P A 1
C1S C -0.0085(15) 0.846(4) 0.239(3) 0.110(16) Uani 0.25 1 d DG U P A 1
H1S1 H -0.0056 0.9063 0.2642 0.132 Uiso 0.25 1 d R U P A 1
H1S2 H -0.0232 0.8621 0.2094 0.132 Uiso 0.25 1 d R U P A 1
C2S C -0.0198(13) 0.739(5) 0.244(5) 0.111(16) Uani 0.25 1 d DG U P A 1
H2S1 H -0.0164 0.7889 0.2132 0.133 Uiso 0.25 1 d R U P A 1
H2S2 H -0.0382 0.7110 0.2354 0.133 Uiso 0.25 1 d R U P A 1
C3S C 0.0058(17) 0.672(4) 0.247(5) 0.111(16) Uani 0.25 1 d DG U P A 1
H3S1 H 0.0079 0.6193 0.2168 0.133 Uiso 0.25 1 d R U P A 1
H3S2 H 0.0041 0.6351 0.2845 0.133 Uiso 0.25 1 d R U P A 1
C4S C 0.0290(12) 0.739(5) 0.226(4) 0.109(16) Uani 0.25 1 d DG U P A 1
H4S1 H 0.0153 0.7548 0.1936 0.131 Uiso 0.25 1 d R U P A 1
H4S2 H 0.0474 0.7283 0.2117 0.131 Uiso 0.25 1 d R U P A 1
O1S' O 0.0071(12) 0.733(2) 0.2201(19) 0.17(2) Uani 0.25 1 d D U P B 2
C1S' C 0.0022(9) 0.732(2) 0.2837(18) 0.17(2) Uani 0.25 1 d D U P B 2
H1S3 H 0.0092 0.7368 0.3255 0.200 Uiso 0.25 1 d DR U P B 2
H1S4 H -0.0177 0.7416 0.2799 0.200 Uiso 0.25 1 d R U P B 2
C2S' C -0.0122(8) 0.832(3) 0.2947(14) 0.17(2) Uani 0.25 1 d D U P B 2
H2S3 H -0.0298 0.8504 0.2743 0.201 Uiso 0.25 1 d R U P B 2
H2S4 H -0.0147 0.7724 0.3200 0.201 Uiso 0.25 1 d R U P B 2
C3S' C 0.0000 0.9038(19) 0.2500 0.17(2) Uani 0.5 2 d DS TU P B 2
H3S3 H 0.0129 0.9477 0.2729 0.201 Uiso 0.25 1 d R U P B 2
H3S4 H -0.0129 0.9477 0.2271 0.201 Uiso 0.25 1 d R U P B 2
C4S' C 0.0137(11) 0.837(3) 0.2048(16) 0.17(2) Uani 0.25 1 d D U P B 2
H4S3 H 0.0020 0.8031 0.1740 0.202 Uiso 0.25 1 d R U P B 2
H4S4 H 0.0010 0.8660 0.2326 0.202 Uiso 0.25 1 d R U P B 2
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'
O O 0.0106 0.0060 '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
P3 Ru1 P2 97.89(14) . .
P3 Ru1 P1 106.93(13) . .
P2 Ru1 P1 105.63(13) . .
P3 Ru1 Ru2 117.48(10) . .
P2 Ru1 Ru2 118.29(11) . .
P1 Ru1 Ru2 109.33(9) . .
P5 Ru2 P4 95.97(14) . .
P5 Ru2 Ru1 129.77(11) . .
P4 Ru2 Ru1 127.77(10) . .
C13 P1 C1 99.3(7) . .
C13 P1 C7 98.4(7) . .
C1 P1 C7 98.1(7) . .
C13 P1 Ru1 116.7(5) . .
C1 P1 Ru1 114.4(4) . .
C7 P1 Ru1 125.5(5) . .
C31 P2 C25 99.2(7) . .
C31 P2 C19 98.8(7) . .
C25 P2 C19 99.0(6) . .
C31 P2 Ru1 114.3(5) . .
C25 P2 Ru1 122.3(5) . .
C19 P2 Ru1 119.1(5) . .
C37 P3 C43 101.5(7) . .
C37 P3 C49 101.8(7) . .
C43 P3 C49 94.4(6) . .
C37 P3 Ru1 112.9(5) . .
C43 P3 Ru1 116.1(5) . .
C49 P3 Ru1 126.3(5) . .
C67 P4 C61 100.0(6) . .
C67 P4 C55 103.6(6) . .
C61 P4 C55 97.8(6) . .
C67 P4 Ru2 114.7(5) . .
C61 P4 Ru2 123.0(5) . .
C55 P4 Ru2 114.7(4) . .
C73 P5 C85 100.8(7) . .
C73 P5 C79 93.3(7) . .
C85 P5 C79 107.1(7) . .
C73 P5 Ru2 118.2(5) . .
C85 P5 Ru2 113.8(5) . .
C79 P5 Ru2 120.3(5) . .
C6 C1 C2 117.2(14) . .
C6 C1 P1 124.3(11) . .
C2 C1 P1 118.4(11) . .
C1 C2 C3 119.2(15) . .
C4 C3 C2 122.0(16) . .
C3 C4 C5 119.2(15) . .
C4 C5 C6 120.4(15) . .
C1 C6 C5 121.7(15) . .
C8 C7 C12 118.6(13) . .
C8 C7 P1 117.9(11) . .
C12 C7 P1 123.6(12) . .
C9 C8 C7 120.2(14) . .
C8 C9 C10 121.2(16) . .
C11 C10 C9 119.0(16) . .
C10 C11 C12 120.1(16) . .
C11 C12 C7 120.7(14) . .
C14 C13 C18 116.2(14) . .
C14 C13 P1 124.4(12) . .
C18 C13 P1 119.3(11) . .
C13 C14 C15 121.2(15) . .
C16 C15 C14 122.4(14) . .
C15 C16 C17 115.4(14) . .
C18 C17 C16 121.9(16) . .
C17 C18 C13 122.7(15) . .
C24 C19 C20 118.9(14) . .
C24 C19 P2 121.9(12) . .
C20 C19 P2 119.0(11) . .
C21 C20 C19 121.8(14) . .
C20 C21 C22 117.4(15) . .
C23 C22 C21 121.3(15) . .
C22 C23 C24 119.8(15) . .
C19 C24 C23 120.6(16) . .
C26 C25 C30 119.3(14) . .
C26 C25 P2 116.6(12) . .
C30 C25 P2 124.1(12) . .
C25 C26 C27 120.3(15) . .
C28 C27 C26 120.8(16) . .
C29 C28 C27 119.0(17) . .
C28 C29 C30 121.5(17) . .
C25 C30 C29 119.0(16) . .
C36 C31 C32 115.7(13) . .
C36 C31 P2 119.0(11) . .
C32 C31 P2 125.3(11) . .
C33 C32 C31 122.6(14) . .
C32 C33 C34 119.6(15) . .
C35 C34 C33 119.0(14) . .
C34 C35 C36 122.6(14) . .
C35 C36 C31 120.4(14) . .
C38 C37 C42 117.3(12) . .
C38 C37 P3 118.7(11) . .
C42 C37 P3 123.5(10) . .
C37 C38 C39 120.7(14) . .
C40 C39 C38 120.6(14) . .
C39 C40 C41 119.4(13) . .
C42 C41 C40 121.4(15) . .
C41 C42 C37 120.6(14) . .
C44 C43 C48 117.3(13) . .
C44 C43 P3 120.5(11) . .
C48 C43 P3 122.1(11) . .
C43 C44 C45 120.6(13) . .
C46 C45 C44 120.3(13) . .
C47 C46 C45 119.7(13) . .
C46 C47 C48 119.1(13) . .
C47 C48 C43 122.9(14) . .
C54 C49 C50 117.7(13) . .
C54 C49 P3 118.7(11) . .
C50 C49 P3 123.7(11) . .
C49 C50 C51 121.3(13) . .
C52 C51 C50 117.5(14) . .
C53 C52 C51 122.0(14) . .
C52 C53 C54 119.2(14) . .
C49 C54 C53 122.1(14) . .
C60 C55 C56 119.9(12) . .
C60 C55 P4 119.3(10) . .
C56 C55 P4 120.7(10) . .
C55 C56 C57 118.4(13) . .
C58 C57 C56 121.6(13) . .
C59 C58 C57 119.3(13) . .
C60 C59 C58 119.5(13) . .
C59 C60 C55 121.3(13) . .
C66 C61 C62 117.0(12) . .
C66 C61 P4 127.1(11) . .
C62 C61 P4 115.7(11) . .
C63 C62 C61 120.8(14) . .
C62 C63 C64 120.4(15) . .
C65 C64 C63 121.2(15) . .
C64 C65 C66 118.5(14) . .
C61 C66 C65 122.0(13) . .
C68 C67 C72 116.1(13) . .
C68 C67 P4 119.2(11) . .
C72 C67 P4 124.5(11) . .
C69 C68 C67 121.6(13) . .
C68 C69 C70 121.2(14) . .
C69 C70 C71 117.0(13) . .
C72 C71 C70 120.6(14) . .
C71 C72 C67 123.3(13) . .
C74 C73 C78 116.6(13) . .
C74 C73 P5 122.7(12) . .
C78 C73 P5 120.0(11) . .
C73 C74 C75 122.8(14) . .
C76 C75 C74 117.2(14) . .
C77 C76 C75 122.7(15) . .
C76 C77 C78 120.3(14) . .
C73 C78 C77 120.3(13) . .
C80 C79 C84 118.1(14) . .
C80 C79 P5 119.7(11) . .
C84 C79 P5 121.7(11) . .
C79 C80 C81 120.8(14) . .
C82 C81 C80 119.5(15) . .
C81 C82 C83 120.5(15) . .
C84 C83 C82 121.7(15) . .
C83 C84 C79 118.9(15) . .
C86 C85 C90 118.6(13) . .
C86 C85 P5 126.3(11) . .
C90 C85 P5 114.3(10) . .
C85 C86 C87 119.1(14) . .
C88 C87 C86 121.8(14) . .
C87 C88 C89 119.5(13) . .
C90 C89 C88 119.5(14) . .
C89 C90 C85 121.3(13) . .
C1S O1S C1S 39(7) 2 .
C1S O1S C4S 88(4) 2 .
C1S O1S C4S 107.0 . .
C1S O1S C2S 60(4) 2 2
C1S O1S C2S 79(5) . 2
C4S O1S C2S 29(5) . 2
C1S C1S O1S 80(9) 2 2
C1S C1S O1S 61(8) 2 .
O1S C1S O1S 139(6) 2 .
C1S C1S C2S 106(2) 2 .
O1S C1S C2S 72(6) 2 .
O1S C1S C2S 104.5 . .
C1S C1S C4S 105(7) 2 2
O1S C1S C4S 49(6) 2 2
O1S C1S C4S 126(3) . 2
C2S C1S C4S 24(5) . 2
C1S C1S C2S 47(4) 2 2
O1S C1S C2S 89(5) 2 2
O1S C1S C2S 55(4) . 2
C2S C1S C2S 65(3) . 2
C4S C1S C2S 77(2) 2 2
C4S C2S C3S 102(10) 2 2
C4S C2S C3S 117(10) 2 .
C3S C2S C3S 19(7) 2 .
C4S C2S C1S 106(5) 2 .
C3S C2S C1S 121(7) 2 .
C3S C2S C1S 103.7 . .
C4S C2S O1S 60(8) 2 2
C3S C2S O1S 116(10) 2 2
C3S C2S O1S 111(5) . 2
C1S C2S O1S 47(5) . 2
C4S C2S C2S 118(10) 2 2
C3S C2S C2S 52(7) 2 2
C3S C2S C2S 35.4(6) . 2
C1S C2S C2S 69.4(6) . 2
O1S C2S C2S 81(5) 2 2
C4S C2S C1S 104(10) 2 2
C3S C2S C1S 97(9) 2 2
C3S C2S C1S 81(3) . 2
C1S C2S C1S 27(3) . 2
O1S C2S C1S 46(2) 2 2
C2S C2S C1S 46(3) 2 2
C3S C3S C2S 123(10) 2 2
C3S C3S C4S 144(5) 2 .
C2S C3S C4S 32(8) 2 .
C3S C3S C2S 38(9) 2 .
C2S C3S C2S 93(5) 2 .
C4S C3S C2S 106.0 . .
C2S C4S O1S 90(5) 2 .
C2S C4S C3S 46(6) 2 .
O1S C4S C3S 106.3 . .
C2S C4S C1S 50(4) 2 2
O1S C4S C1S 42(3) . 2
C3S C4S C1S 84(4) . 2
C1S' O1S' C2S' 101(6) 2 2
C1S' O1S' C1S' 88(10) 2 .
C2S' O1S' C1S' 106.8(10) 2 .
C1S' O1S' C4S' 103(6) 2 .
C2S' O1S' C4S' 2.4(18) 2 .
C1S' O1S' C4S' 107.0(3) . .
C1S' O1S' O1S' 71(10) 2 2
C2S' O1S' O1S' 108(2) 2 2
C1S' O1S' O1S' 17(3) . 2
C4S' O1S' O1S' 108.6(12) . 2
O1S' C1S' O1S' 92(10) 2 .
O1S' C1S' C1S' 75(9) 2 2
O1S' C1S' C1S' 18(4) . 2
O1S' C1S' C2S' 62(7) 2 .
O1S' C1S' C2S' 104.4(3) . .
C1S' C1S' C2S' 96.9(17) 2 .
O1S' C1S' C4S' 61(6) 2 2
O1S' C1S' C4S' 104.5(9) . 2
C1S' C1S' C4S' 97(2) 2 2
C2S' C1S' C4S' 1.2(14) . 2
C4S' C2S' O1S' 144(10) 2 2
C4S' C2S' C3S' 88(2) 2 .
O1S' C2S' C3S' 111(3) 2 .
C4S' C2S' C1S' 161(10) 2 .
O1S' C2S' C1S' 17(3) 2 .
C3S' C2S' C1S' 103.7(3) . .
C4S' C3S' C4S' 109(3) 2 .
C4S' C3S' C2S' 4(2) 2 .
C4S' C3S' C2S' 106.0(2) . .
C4S' C3S' C2S' 106.0(2) 2 2
C4S' C3S' C2S' 4(2) . 2
C2S' C3S' C2S' 103(2) . 2
C2S' C4S' O1S' 33(10) 2 .
C2S' C4S' C3S' 88(3) 2 .
O1S' C4S' C3S' 106.3(3) . .
C2S' C4S' C1S' 17(10) 2 2
O1S' C4S' C1S' 16(3) . 2
C3S' C4S' C1S' 99(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P3 2.333(4) .
Ru1 P2 2.338(4) .
Ru1 P1 2.393(4) .
Ru1 Ru2 2.5897(18) .
Ru2 P5 2.243(4) .
Ru2 P4 2.250(4) .
P1 C13 1.847(14) .
P1 C1 1.859(15) .
P1 C7 1.882(14) .
P2 C31 1.827(14) .
P2 C25 1.855(16) .
P2 C19 1.859(15) .
P3 C37 1.838(14) .
P3 C43 1.841(14) .
P3 C49 1.876(14) .
P4 C67 1.829(14) .
P4 C61 1.854(14) .
P4 C55 1.854(13) .
P5 C73 1.829(15) .
P5 C85 1.845(14) .
P5 C79 1.846(16) .
C1 C6 1.386(19) .
C1 C2 1.40(2) .
C2 C3 1.42(2) .
C3 C4 1.34(2) .
C4 C5 1.37(2) .
C5 C6 1.39(2) .
C7 C8 1.39(2) .
C7 C12 1.39(2) .
C8 C9 1.36(2) .
C9 C10 1.41(2) .
C10 C11 1.36(2) .
C11 C12 1.39(2) .
C13 C14 1.342(19) .
C13 C18 1.42(2) .
C14 C15 1.42(2) .
C15 C16 1.36(2) .
C16 C17 1.41(2) .
C17 C18 1.33(2) .
C19 C24 1.37(2) .
C19 C20 1.38(2) .
C20 C21 1.38(2) .
C21 C22 1.39(2) .
C22 C23 1.36(2) .
C23 C24 1.38(2) .
C25 C26 1.38(2) .
C25 C30 1.40(2) .
C26 C27 1.39(2) .
C27 C28 1.39(2) .
C28 C29 1.36(2) .
C29 C30 1.41(2) .
C31 C36 1.402(19) .
C31 C32 1.42(2) .
C32 C33 1.37(2) .
C33 C34 1.39(2) .
C34 C35 1.35(2) .
C35 C36 1.379(19) .
C37 C38 1.389(18) .
C37 C42 1.45(2) .
C38 C39 1.398(18) .
C39 C40 1.37(2) .
C40 C41 1.40(2) .
C41 C42 1.339(19) .
C43 C44 1.367(19) .
C43 C48 1.395(19) .
C44 C45 1.406(19) .
C45 C46 1.381(19) .
C46 C47 1.370(19) .
C47 C48 1.37(2) .
C49 C54 1.329(19) .
C49 C50 1.40(2) .
C50 C51 1.422(19) .
C51 C52 1.35(2) .
C52 C53 1.35(2) .
C53 C54 1.408(19) .
C55 C60 1.381(18) .
C55 C56 1.382(18) .
C56 C57 1.392(18) .
C57 C58 1.380(19) .
C58 C59 1.380(19) .
C59 C60 1.378(18) .
C61 C66 1.381(19) .
C61 C62 1.425(19) .
C62 C63 1.365(19) .
C63 C64 1.37(2) .
C64 C65 1.37(2) .
C65 C66 1.404(19) .
C67 C68 1.399(19) .
C67 C72 1.399(18) .
C68 C69 1.386(19) .
C69 C70 1.401(19) .
C70 C71 1.42(2) .
C71 C72 1.355(19) .
C73 C74 1.375(19) .
C73 C78 1.41(2) .
C74 C75 1.427(19) .
C75 C76 1.38(2) .
C76 C77 1.32(2) .
C77 C78 1.427(19) .
C79 C80 1.39(2) .
C79 C84 1.45(2) .
C80 C81 1.40(2) .
C81 C82 1.37(2) .
C82 C83 1.38(2) .
C83 C84 1.36(2) .
C85 C86 1.373(19) .
C85 C90 1.402(19) .
C86 C87 1.416(19) .
C87 C88 1.34(2) .
C88 C89 1.393(19) .
C89 C90 1.377(18) .
O1S C1S 1.31(13) 2
O1S C1S 1.4710 .
O1S C4S 1.4723 .
O1S C2S 1.69(10) 2
C1S C1S 0.94(16) 2
C1S O1S 1.31(12) 2
C1S C2S 1.5409 .
C1S C4S 1.94(8) 2
C1S C2S 2.02(9) 2
C2S C4S 0.83(17) 2
C2S C3S 1.13(12) 2
C2S C3S 1.5401 .
C2S O1S 1.69(11) 2
C2S C2S 1.95(13) 2
C2S C1S 2.02(12) 2
C3S C3S 0.60(16) 2
C3S C2S 1.13(8) 2
C3S C4S 1.5397 .
C4S C2S 0.83(15) 2
C4S C1S 1.94(10) 2
O1S' C1S' 0.46(8) 2
O1S' C2S' 1.39(6) 2
O1S' C1S' 1.471(2) .
O1S' C4S' 1.472(2) .
O1S' O1S' 1.56(10) 2
C1S' O1S' 0.46(8) 2
C1S' C1S' 1.52(8) 2
C1S' C2S' 1.541(2) .
C1S' C4S' 1.64(7) 2
C2S' C4S' 0.10(7) 2
C2S' O1S' 1.39(6) 2
C2S' C3S' 1.540(2) .
C3S' C4S' 1.540(2) 2
C3S' C4S' 1.540(2) .
C3S' C2S' 1.540(2) 2
C4S' C2S' 0.10(7) 2
C4S' C1S' 1.64(7) 2
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
C13 P1 C1 C6 99.7(13) . .
C7 P1 C1 C6 -0.2(14) . .
Ru1 P1 C1 C6 -135.3(11) . .
C13 P1 C1 C2 -76.6(12) . .
C7 P1 C1 C2 -176.5(12) . .
Ru1 P1 C1 C2 48.4(13) . .
C6 C1 C2 C3 6(2) . .
P1 C1 C2 C3 -177.7(11) . .
C1 C2 C3 C4 -3(2) . .
C2 C3 C4 C5 1(2) . .
C3 C4 C5 C6 -2(2) . .
C2 C1 C6 C5 -7(2) . .
P1 C1 C6 C5 176.9(12) . .
C4 C5 C6 C1 5(2) . .
C13 P1 C7 C8 -179.2(13) . .
C1 P1 C7 C8 -78.5(13) . .
Ru1 P1 C7 C8 49.3(15) . .
C13 P1 C7 C12 2.2(15) . .
C1 P1 C7 C12 102.9(14) . .
Ru1 P1 C7 C12 -129.3(12) . .
C12 C7 C8 C9 -1(2) . .
P1 C7 C8 C9 -180.0(13) . .
C7 C8 C9 C10 5(3) . .
C8 C9 C10 C11 -6(3) . .
C9 C10 C11 C12 3(3) . .
C10 C11 C12 C7 1(3) . .
C8 C7 C12 C11 -2(2) . .
P1 C7 C12 C11 176.7(13) . .
C1 P1 C13 C14 2.6(15) . .
C7 P1 C13 C14 102.2(14) . .
Ru1 P1 C13 C14 -120.8(12) . .
C1 P1 C13 C18 -174.6(12) . .
C7 P1 C13 C18 -74.9(13) . .
Ru1 P1 C13 C18 62.0(13) . .
C18 C13 C14 C15 1(2) . .
P1 C13 C14 C15 -175.9(11) . .
C13 C14 C15 C16 0(2) . .
C14 C15 C16 C17 -3(2) . .
C15 C16 C17 C18 5(2) . .
C16 C17 C18 C13 -4(2) . .
C14 C13 C18 C17 1(2) . .
P1 C13 C18 C17 178.2(12) . .
C31 P2 C19 C24 -66.9(15) . .
C25 P2 C19 C24 33.9(15) . .
Ru1 P2 C19 C24 168.8(12) . .
C31 P2 C19 C20 108.5(13) . .
C25 P2 C19 C20 -150.7(12) . .
Ru1 P2 C19 C20 -15.7(14) . .
C24 C19 C20 C21 -1(2) . .
P2 C19 C20 C21 -176.2(12) . .
C19 C20 C21 C22 1(2) . .
C20 C21 C22 C23 1(2) . .
C21 C22 C23 C24 -3(3) . .
C20 C19 C24 C23 -1(2) . .
P2 C19 C24 C23 174.4(13) . .
C22 C23 C24 C19 3(3) . .
C31 P2 C25 C26 -170.0(11) . .
C19 P2 C25 C26 89.6(12) . .
Ru1 P2 C25 C26 -43.4(13) . .
C31 P2 C25 C30 10.3(14) . .
C19 P2 C25 C30 -90.1(14) . .
Ru1 P2 C25 C30 136.9(12) . .
C30 C25 C26 C27 0(2) . .
P2 C25 C26 C27 -179.6(12) . .
C25 C26 C27 C28 0(3) . .
C26 C27 C28 C29 1(3) . .
C27 C28 C29 C30 -3(3) . .
C26 C25 C30 C29 -2(2) . .
P2 C25 C30 C29 177.9(13) . .
C28 C29 C30 C25 3(3) . .
C25 P2 C31 C36 65.4(13) . .
C19 P2 C31 C36 166.0(12) . .
Ru1 P2 C31 C36 -66.5(13) . .
C25 P2 C31 C32 -112.8(14) . .
C19 P2 C31 C32 -12.1(15) . .
Ru1 P2 C31 C32 115.4(13) . .
C36 C31 C32 C33 0(2) . .
P2 C31 C32 C33 177.9(12) . .
C31 C32 C33 C34 -2(2) . .
C32 C33 C34 C35 2(2) . .
C33 C34 C35 C36 1(2) . .
C34 C35 C36 C31 -3(2) . .
C32 C31 C36 C35 3(2) . .
P2 C31 C36 C35 -175.4(11) . .
C43 P3 C37 C38 54.8(12) . .
C49 P3 C37 C38 151.8(11) . .
Ru1 P3 C37 C38 -70.2(12) . .
C43 P3 C37 C42 -134.2(13) . .
C49 P3 C37 C42 -37.2(14) . .
Ru1 P3 C37 C42 100.9(12) . .
C42 C37 C38 C39 3(2) . .
P3 C37 C38 C39 174.3(10) . .
C37 C38 C39 C40 -2(2) . .
C38 C39 C40 C41 0(2) . .
C39 C40 C41 C42 1(2) . .
C40 C41 C42 C37 0(2) . .
C38 C37 C42 C41 -2(2) . .
P3 C37 C42 C41 -173.4(11) . .
C37 P3 C43 C44 -146.6(11) . .
C49 P3 C43 C44 110.4(12) . .
Ru1 P3 C43 C44 -23.8(13) . .
C37 P3 C43 C48 38.1(13) . .
C49 P3 C43 C48 -64.9(12) . .
Ru1 P3 C43 C48 160.9(10) . .
C48 C43 C44 C45 4.4(19) . .
P3 C43 C44 C45 -171.1(10) . .
C43 C44 C45 C46 -1(2) . .
C44 C45 C46 C47 -2(2) . .
C45 C46 C47 C48 2(2) . .
C46 C47 C48 C43 2(2) . .
C44 C43 C48 C47 -5(2) . .
P3 C43 C48 C47 170.8(11) . .
C37 P3 C49 C54 151.9(12) . .
C43 P3 C49 C54 -105.4(13) . .
Ru1 P3 C49 C54 21.7(14) . .
C37 P3 C49 C50 -28.9(14) . .
C43 P3 C49 C50 73.8(14) . .
Ru1 P3 C49 C50 -159.1(10) . .
C54 C49 C50 C51 2(2) . .
P3 C49 C50 C51 -177.1(12) . .
C49 C50 C51 C52 -1(2) . .
C50 C51 C52 C53 1(2) . .
C51 C52 C53 C54 -3(2) . .
C50 C49 C54 C53 -4(2) . .
P3 C49 C54 C53 175.3(11) . .
C52 C53 C54 C49 5(2) . .
C67 P4 C55 C60 -51.6(12) . .
C61 P4 C55 C60 50.8(11) . .
Ru2 P4 C55 C60 -177.4(9) . .
C67 P4 C55 C56 130.6(11) . .
C61 P4 C55 C56 -127.0(11) . .
Ru2 P4 C55 C56 4.8(12) . .
C60 C55 C56 C57 -1(2) . .
P4 C55 C56 C57 176.7(10) . .
C55 C56 C57 C58 0(2) . .
C56 C57 C58 C59 1(2) . .
C57 C58 C59 C60 -1(2) . .
C58 C59 C60 C55 1(2) . .
C56 C55 C60 C59 1(2) . .
P4 C55 C60 C59 -177.2(11) . .
C67 P4 C61 C66 1.6(14) . .
C55 P4 C61 C66 -103.8(13) . .
Ru2 P4 C61 C66 130.0(11) . .
C67 P4 C61 C62 176.2(11) . .
C55 P4 C61 C62 70.8(11) . .
Ru2 P4 C61 C62 -55.4(12) . .
C66 C61 C62 C63 -3(2) . .
P4 C61 C62 C63 -178.6(11) . .
C61 C62 C63 C64 1(2) . .
C62 C63 C64 C65 0(2) . .
C63 C64 C65 C66 1(2) . .
C62 C61 C66 C65 5(2) . .
P4 C61 C66 C65 179.8(11) . .
C64 C65 C66 C61 -4(2) . .
C61 P4 C67 C68 66.5(12) . .
C55 P4 C67 C68 167.1(11) . .
Ru2 P4 C67 C68 -67.1(11) . .
C61 P4 C67 C72 -119.4(12) . .
C55 P4 C67 C72 -18.8(13) . .
Ru2 P4 C67 C72 107.0(12) . .
C72 C67 C68 C69 5(2) . .
P4 C67 C68 C69 179.3(11) . .
C67 C68 C69 C70 -3(2) . .
C68 C69 C70 C71 1(2) . .
C69 C70 C71 C72 0(2) . .
C70 C71 C72 C67 1(2) . .
C68 C67 C72 C71 -4(2) . .
P4 C67 C72 C71 -177.9(11) . .
C85 P5 C73 C74 25.0(14) . .
C79 P5 C73 C74 -83.1(13) . .
Ru2 P5 C73 C74 149.7(11) . .
C85 P5 C73 C78 -164.4(12) . .
C79 P5 C73 C78 87.4(13) . .
Ru2 P5 C73 C78 -39.8(14) . .
C78 C73 C74 C75 2(2) . .
P5 C73 C74 C75 172.9(12) . .
C73 C74 C75 C76 -2(2) . .
C74 C75 C76 C77 1(2) . .
C75 C76 C77 C78 1(3) . .
C74 C73 C78 C77 0(2) . .
P5 C73 C78 C77 -171.5(11) . .
C76 C77 C78 C73 -1(2) . .
C73 P5 C79 C80 -92.9(15) . .
C85 P5 C79 C80 164.7(14) . .
Ru2 P5 C79 C80 32.6(17) . .
C73 P5 C79 C84 78.6(15) . .
C85 P5 C79 C84 -23.8(17) . .
Ru2 P5 C79 C84 -155.8(12) . .
C84 C79 C80 C81 6(3) . .
P5 C79 C80 C81 177.5(14) . .
C79 C80 C81 C82 0(3) . .
C80 C81 C82 C83 -6(3) . .
C81 C82 C83 C84 7(3) . .
C82 C83 C84 C79 -1(3) . .
C80 C79 C84 C83 -5(3) . .
P5 C79 C84 C83 -176.4(15) . .
C73 P5 C85 C86 -126.1(13) . .
C79 P5 C85 C86 -29.3(15) . .
Ru2 P5 C85 C86 106.3(13) . .
C73 P5 C85 C90 64.4(12) . .
C79 P5 C85 C90 161.3(11) . .
Ru2 P5 C85 C90 -63.2(11) . .
C90 C85 C86 C87 0(2) . .
P5 C85 C86 C87 -169.1(11) . .
C85 C86 C87 C88 -3(2) . .
C86 C87 C88 C89 5(2) . .
C87 C88 C89 C90 -4(2) . .
C88 C89 C90 C85 1(2) . .
C86 C85 C90 C89 1(2) . .
P5 C85 C90 C89 171.3(11) . .
C4S O1S C1S C1S 64.5(12) . 2
C2S O1S C1S C1S 56(4) 2 2
C1S O1S C1S O1S -21(8) 2 2
C4S O1S C1S O1S 43(9) . 2
C2S O1S C1S O1S 35(8) 2 2
C1S O1S C1S C2S -100.8(11) 2 .
C4S O1S C1S C2S -36.3 . .
C2S O1S C1S C2S -45(4) 2 .
C1S O1S C1S C4S -88(10) 2 2
C4S O1S C1S C4S -24(10) . 2
C2S O1S C1S C4S -32(9) 2 2
C1S O1S C1S C2S -56(4) 2 2
C4S O1S C1S C2S 9(4) . 2
C1S C1S C2S C4S 91(16) 2 2
O1S C1S C2S C4S 18(15) 2 2
O1S C1S C2S C4S 155(17) . 2
C2S C1S C2S C4S 115(18) 2 2
C1S C1S C2S C3S -24(18) 2 2
O1S C1S C2S C3S -97(15) 2 2
O1S C1S C2S C3S 40(14) . 2
C4S C1S C2S C3S -115(28) 2 2
C2S C1S C2S C3S 0(12) 2 2
C1S C1S C2S C3S -32(8) 2 .
O1S C1S C2S C3S -106(7) 2 .
O1S C1S C2S C3S 31.6 . .
C4S C1S C2S C3S -123(17) 2 .
C2S C1S C2S C3S -8(5) 2 .
C1S C1S C2S O1S 74(10) 2 2
O1S C1S C2S O1S 137(7) . 2
C4S C1S C2S O1S -18(15) 2 2
C2S C1S C2S O1S 97(7) 2 2
C1S C1S C2S C2S -24(8) 2 2
O1S C1S C2S C2S -97(7) 2 2
O1S C1S C2S C2S 40(5) . 2
C4S C1S C2S C2S -115(18) 2 2
O1S C1S C2S C1S -74(10) 2 2
O1S C1S C2S C1S 64(8) . 2
C4S C1S C2S C1S -91(16) 2 2
C2S C1S C2S C1S 24(8) 2 2
C4S C2S C3S C3S 43(29) 2 2
C1S C2S C3S C3S 158(36) . 2
O1S C2S C3S C3S 109(34) 2 2
C2S C2S C3S C3S 145(41) 2 2
C1S C2S C3S C3S 145(35) 2 2
C4S C2S C3S C2S -102(14) 2 2
C3S C2S C3S C2S -145(41) 2 2
C1S C2S C3S C2S 14(8) . 2
O1S C2S C3S C2S -36(10) 2 2
C1S C2S C3S C2S 0(8) 2 2
C4S C2S C3S C4S -131(13) 2 .
C3S C2S C3S C4S -174(36) 2 .
C1S C2S C3S C4S -15.8 . .
O1S C2S C3S C4S -65(5) 2 .
C2S C2S C3S C4S -29(8) 2 .
C1S C2S C3S C4S -30(4) 2 .
C1S O1S C4S C2S 17(8) 2 2
C1S O1S C4S C2S -17(8) . 2
C1S O1S C4S C3S 61(6) 2 .
C1S O1S C4S C3S 26.1 . .
C2S O1S C4S C3S 44(8) 2 .
C1S O1S C4S C1S -35(6) . 2
C2S O1S C4S C1S -17(8) 2 2
C3S C3S C4S C2S 62(33) 2 2
C2S C3S C4S C2S 68(10) . 2
C3S C3S C4S O1S -12(40) 2 .
C2S C3S C4S O1S -74(10) 2 .
C2S C3S C4S O1S -5.5 . .
C3S C3S C4S C1S 25(40) 2 2
C2S C3S C4S C1S -38(10) 2 2
C2S C3S C4S C1S 31(4) . 2
C1S' O1S' C1S' O1S' -5(7) 2 2
C2S' O1S' C1S' O1S' 96(5) 2 2
C4S' O1S' C1S' O1S' 98(4) . 2
C2S' O1S' C1S' C1S' 100(3) 2 2
C4S' O1S' C1S' C1S' 103(3) . 2
O1S' O1S' C1S' C1S' 5(7) 2 2
C1S' O1S' C1S' C2S' -67(3) 2 .
C2S' O1S' C1S' C2S' 34(2) 2 .
C4S' O1S' C1S' C2S' 36.4(10) . .
O1S' O1S' C1S' C2S' -62(4) 2 .
C1S' O1S' C1S' C4S' -65(4) 2 2
C2S' O1S' C1S' C4S' 35.1(14) 2 2
C4S' O1S' C1S' C4S' 37.6(19) . 2
O1S' O1S' C1S' C4S' -61(4) 2 2
O1S' C1S' C2S' C4S' 10(43) 2 2
O1S' C1S' C2S' C4S' 95(50) . 2
C1S' C1S' C2S' C4S' 78(49) 2 2
O1S' C1S' C2S' O1S' 85(10) . 2
C1S' C1S' C2S' O1S' 69(8) 2 2
C4S' C1S' C2S' O1S' -10(43) 2 2
O1S' C1S' C2S' C3S' -117(10) 2 .
O1S' C1S' C2S' C3S' -31.8(13) . .
C1S' C1S' C2S' C3S' -48(4) 2 .
C4S' C1S' C2S' C3S' -127(50) 2 .
O1S' C2S' C3S' C4S' 149(28) 2 2
C1S' C2S' C3S' C4S' 165(27) . 2
C4S' C2S' C3S' C4S' -149(26) 2 .
O1S' C2S' C3S' C4S' 0(3) 2 .
C1S' C2S' C3S' C4S' 16.1(19) . .
C4S' C2S' C3S' C2S' -147(27) 2 2
O1S' C2S' C3S' C2S' 2(2) 2 2
C1S' C2S' C3S' C2S' 18.3(12) . 2
C1S' O1S' C4S' C2S' 5(21) 2 2
C1S' O1S' C4S' C2S' -86(27) . 2
O1S' O1S' C4S' C2S' -68(27) 2 2
C1S' O1S' C4S' C3S' 66(10) 2 .
C2S' O1S' C4S' C3S' 60(27) 2 .
C1S' O1S' C4S' C3S' -26.0(17) . .
O1S' O1S' C4S' C3S' -8(3) 2 .
C2S' O1S' C4S' C1S' -5(21) 2 2
C1S' O1S' C4S' C1S' -92(10) . 2
O1S' O1S' C4S' C1S' -74(11) 2 2
C4S' C3S' C4S' C2S' 32(26) 2 2
C2S' C3S' C4S' C2S' 34(28) . 2
C4S' C3S' C4S' O1S' 3.2(13) 2 .
C2S' C3S' C4S' O1S' 5(2) . .
C2S' C3S' C4S' O1S' -28(26) 2 .
C4S' C3S' C4S' C1S' 17.9(14) 2 2
C2S' C3S' C4S' C1S' 20(3) . 2
C2S' C3S' C4S' C1S' -14(26) 2 2
