#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:54:03 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517428.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_4517428
loop_
_publ_author_name
'Estes, Deven P.'
'Leutzsch, Markus'
'Schubert, Lukas'
'Bordet, Alexis'
'Leitner, Walter'
_publ_section_title
;
 Effect of Ligand Electronics on the Reversible Catalytic Hydrogenation of
 CO2 to Formic Acid Using Ruthenium Polyhydride Complexes: A Thermodynamic
 and Kinetic Study
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2990
_journal_page_last               2998
_journal_paper_doi               10.1021/acscatal.0c00404
_journal_year                    2020
_chemical_formula_moiety         'C105 H64 F45 P5 Ru2'
_chemical_formula_sum            'C105 H64 F45 P5 Ru2'
_chemical_formula_weight         2537.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                WLG-DE-055-01
_audit_creation_date             2018-09-17
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.048(6)
_cell_angle_beta                 92.216(12)
_cell_angle_gamma                95.751(12)
_cell_formula_units_Z            2
_cell_length_a                   14.853(2)
_cell_length_b                   18.958(2)
_cell_length_c                   22.386(3)
_cell_measurement_reflns_used    410146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.9999
_cell_measurement_theta_min      2.6608
_cell_volume                     6043.0(13)
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            357903
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.688
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.96632
_exptl_absorpt_correction_T_min  0.92367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         43705
_refine_ls_number_restraints     2110
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0454
_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)+(0.0574P)²+7.5179P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37044
_reflns_number_total             43705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00404_si_003.cif
_cod_data_source_block           11911SQ
_cod_depositor_comments          'Adding full bibliography for 4517428.cif.'
_cod_database_code               4517428
_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   0.912
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-2
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29298(2) 0.29209(2) 0.23293(2) 0.01283(3) Uani 1 1 d . . . . .
H1 H 0.1997(17) 0.2934(14) 0.2774(12) 0.019 Uiso 1 1 d . U . . .
H2 H 0.3467(17) 0.2885(14) 0.3029(12) 0.019 Uiso 1 1 d . U . . .
H3 H 0.2694(17) 0.2011(14) 0.2253(12) 0.019 Uiso 1 1 d . U . . .
H4 H 0.2556(17) 0.2758(14) 0.3870(12) 0.019 Uiso 1 1 d . U . . .
Ru2 Ru 0.24810(2) 0.23044(2) 0.32043(2) 0.01594(3) Uani 1 1 d . . . . .
P10 P 0.32671(3) 0.42056(2) 0.27303(2) 0.01800(8) Uani 1 1 d D . . . .
C11 C 0.35049(13) 0.48418(10) 0.22422(10) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.28223(15) 0.48774(11) 0.18136(10) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.2264 0.4574 0.1780 0.031 Uiso 1 1 calc R U . . .
C13 C 0.29397(18) 0.53467(12) 0.14345(12) 0.0340(5) Uani 1 1 d . . . . .
H13 H 0.2466 0.5364 0.1143 0.041 Uiso 1 1 calc R U . . .
C14 C 0.37544(19) 0.57910(15) 0.14835(16) 0.0447(6) Uani 1 1 d D . . . .
C15 C 0.44352(19) 0.57695(17) 0.1907(2) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.4991 0.6076 0.1939 0.070 Uiso 1 1 calc R U . . .
C16 C 0.43177(16) 0.52998(14) 0.22923(16) 0.0438(7) Uani 1 1 d . . . . .
H16 H 0.4790 0.5291 0.2588 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3900(4) 0.6263(3) 0.1034(3) 0.0616(9) Uani 0.567(6) 1 d D U P A 1
F18 F 0.4217(4) 0.6950(4) 0.1347(4) 0.0851(15) Uani 0.567(6) 1 d D U P A 1
F19 F 0.4550(4) 0.6064(3) 0.0639(3) 0.0818(13) Uani 0.567(6) 1 d D U P A 1
F20 F 0.3170(3) 0.6292(3) 0.0680(3) 0.0827(14) Uani 0.567(6) 1 d D U P A 1
C21 C 0.4252(3) 0.4496(3) 0.33290(18) 0.0250(5) Uani 0.553(3) 1 d DG U P B 1
C22 C 0.5054(4) 0.4194(3) 0.3178(2) 0.0227(8) Uani 0.553(3) 1 d G U P B 1
H22 H 0.5076 0.3827 0.2800 0.027 Uiso 0.553(3) 1 calc R U P B 1
C23 C 0.5826(3) 0.4428(3) 0.3581(2) 0.0308(6) Uani 0.553(3) 1 d G U P B 1
H23 H 0.6374 0.4221 0.3478 0.037 Uiso 0.553(3) 1 calc R U P B 1
C24 C 0.5794(2) 0.4965(3) 0.4134(2) 0.0377(9) Uani 0.553(3) 1 d DG U P B 1
C25 C 0.4992(2) 0.5268(2) 0.42848(16) 0.0475(10) Uani 0.553(3) 1 d G U P B 1
H25 H 0.4970 0.5635 0.4663 0.057 Uiso 0.553(3) 1 calc R U P B 1
C26 C 0.4220(2) 0.5033(2) 0.38823(18) 0.0429(10) Uani 0.553(3) 1 d G U P B 1
H26 H 0.3672 0.5240 0.3985 0.051 Uiso 0.553(3) 1 calc R U P B 1
C27 C 0.6615(3) 0.5240(3) 0.4585(2) 0.0529(11) Uani 0.553(3) 1 d D U P B 1
F28 F 0.7385(2) 0.5027(3) 0.4343(2) 0.0859(13) Uani 0.553(3) 1 d D U P B 1
F29 F 0.6540(3) 0.5002(3) 0.5083(2) 0.1045(15) Uani 0.553(3) 1 d D U P B 1
F30 F 0.6724(4) 0.5972(2) 0.4765(3) 0.0910(14) Uani 0.553(3) 1 d D U P B 1
C157 C 0.0438(4) 0.2424(3) 0.6225(2) 0.0658(12) Uani 0.640(3) 1 d D U P C 1
F158 F -0.0065(4) 0.1850(2) 0.63428(19) 0.0962(13) Uani 0.640(3) 1 d D U P C 1
F159 F -0.0004(4) 0.3001(3) 0.6439(2) 0.0952(15) Uani 0.640(3) 1 d D U P C 1
F160 F 0.1200(3) 0.2516(3) 0.65693(17) 0.1176(16) Uani 0.640(3) 1 d D U P C 1
C187 C 0.6931(3) 0.2987(3) 0.4913(3) 0.0642(10) Uani 0.724(5) 1 d D U P D 1
F188 F 0.7351(4) 0.3359(3) 0.4549(3) 0.0944(15) Uani 0.724(5) 1 d D U P D 1
F189 F 0.7475(2) 0.2494(2) 0.4982(2) 0.0869(12) Uani 0.724(5) 1 d D U P D 1
F190 F 0.6895(3) 0.3455(3) 0.5462(2) 0.1033(16) Uani 0.724(5) 1 d D U P D 1
C197 C 0.4728(4) -0.0994(2) 0.1911(2) 0.0653(11) Uani 0.715(4) 1 d D U P E 1
F198 F 0.4605(4) -0.16206(18) 0.20732(18) 0.0943(13) Uani 0.715(4) 1 d D U P E
1
F199 F 0.5615(3) -0.0846(3) 0.1913(2) 0.1173(17) Uani 0.715(4) 1 d D U P E 1
F200 F 0.4416(3) -0.1114(3) 0.13179(16) 0.0776(10) Uani 0.715(4) 1 d D U P E 1
C517 C 0.3879(5) 0.6320(4) 0.1094(4) 0.0616(9) Uani 0.433(6) 1 d D U P A 2
F518 F 0.4545(5) 0.6860(5) 0.1300(5) 0.0851(15) Uani 0.433(6) 1 d D U P A 2
F519 F 0.4082(6) 0.5949(4) 0.0532(3) 0.0818(13) Uani 0.433(6) 1 d D U P A 2
F520 F 0.3130(4) 0.6622(4) 0.1037(4) 0.0827(14) Uani 0.433(6) 1 d D U P A 2
C521 C 0.4285(4) 0.4536(3) 0.3273(2) 0.0250(5) Uani 0.447(3) 1 d DG U P B 2
C522 C 0.5000(5) 0.4112(3) 0.3250(3) 0.0227(8) Uani 0.447(3) 1 d G U P B 2
H522 H 0.4950 0.3632 0.2976 0.027 Uiso 0.447(3) 1 calc R U P B 2
C523 C 0.5788(4) 0.4389(3) 0.3629(3) 0.0308(6) Uani 0.447(3) 1 d G U P B 2
H523 H 0.6277 0.4098 0.3613 0.037 Uiso 0.447(3) 1 calc R U P B 2
C524 C 0.5861(3) 0.5091(3) 0.4030(3) 0.0377(9) Uani 0.447(3) 1 d DG U P B 2
C525 C 0.5146(3) 0.5515(3) 0.4053(2) 0.0475(10) Uani 0.447(3) 1 d G U P B 2
H525 H 0.5196 0.5995 0.4327 0.057 Uiso 0.447(3) 1 calc R U P B 2
C526 C 0.4359(3) 0.5238(3) 0.3674(2) 0.0429(10) Uani 0.447(3) 1 d G U P B 2
H526 H 0.3870 0.5528 0.3690 0.051 Uiso 0.447(3) 1 calc R U P B 2
C527 C 0.6728(4) 0.5350(4) 0.4437(3) 0.0529(11) Uani 0.447(3) 1 d D U P B 2
F528 F 0.7404(3) 0.5529(4) 0.4122(2) 0.0859(13) Uani 0.447(3) 1 d D U P B 2
F529 F 0.6667(6) 0.5906(4) 0.4929(3) 0.1045(15) Uani 0.447(3) 1 d D U P B 2
F530 F 0.6999(4) 0.4823(3) 0.4691(3) 0.0910(14) Uani 0.447(3) 1 d D U P B 2
C657 C 0.0170(5) 0.2414(5) 0.6160(3) 0.0658(12) Uani 0.360(3) 1 d D U P C 2
F658 F -0.0721(4) 0.2371(4) 0.6172(3) 0.0962(13) Uani 0.360(3) 1 d D U P C 2
F659 F 0.0528(6) 0.3066(5) 0.6503(4) 0.0952(15) Uani 0.360(3) 1 d D U P C 2
F660 F 0.0475(7) 0.1922(5) 0.6416(4) 0.1176(16) Uani 0.360(3) 1 d D U P C 2
C687 C 0.6878(7) 0.3103(6) 0.4940(7) 0.0642(10) Uani 0.276(5) 1 d D U P D 2
F688 F 0.7459(11) 0.3078(9) 0.4495(8) 0.0944(15) Uani 0.276(5) 1 d D U P D 2
F689 F 0.7279(6) 0.2772(6) 0.5317(6) 0.0869(12) Uani 0.276(5) 1 d D U P D 2
F690 F 0.6944(8) 0.3825(7) 0.5203(6) 0.1033(16) Uani 0.276(5) 1 d D U P D 2
C697 C 0.4481(7) -0.1089(4) 0.1870(4) 0.0653(11) Uani 0.285(4) 1 d D U P E 2
F698 F 0.5276(7) -0.1260(5) 0.2057(4) 0.0943(13) Uani 0.285(4) 1 d D U P E 2
F699 F 0.4590(9) -0.0990(8) 0.1309(6) 0.1173(17) Uani 0.285(4) 1 d D U P E 2
F700 F 0.3889(6) -0.1683(4) 0.1805(4) 0.0776(10) Uani 0.285(4) 1 d D U P E 2
C31 C 0.24178(12) 0.46789(10) 0.32213(9) 0.0207(3) Uani 1 1 d . . . . .
C32 C 0.20694(15) 0.43671(12) 0.36734(9) 0.0262(4) Uani 1 1 d . . . . .
H32 H 0.2237 0.3905 0.3701 0.031 Uiso 1 1 calc R U . . .
C33 C 0.14776(16) 0.47215(13) 0.40869(10) 0.0303(4) Uani 1 1 d . . . . .
H33 H 0.1248 0.4505 0.4397 0.036 Uiso 1 1 calc R U . . .
C34 C 0.12267(14) 0.53898(12) 0.40436(10) 0.0293(4) Uani 1 1 d . . . . .
C35 C 0.15614(15) 0.57103(12) 0.35958(11) 0.0302(4) Uani 1 1 d . . . . .
H35 H 0.1381 0.6167 0.3566 0.036 Uiso 1 1 calc R U . . .
C36 C 0.21638(14) 0.53602(11) 0.31895(10) 0.0258(4) Uani 1 1 d . . . . .
H36 H 0.2404 0.5585 0.2888 0.031 Uiso 1 1 calc R U . . .
C37 C 0.05870(17) 0.57742(15) 0.44870(13) 0.0405(6) Uani 1 1 d . . . . .
F38 F 0.06563(13) 0.56248(12) 0.50388(8) 0.0563(5) Uani 1 1 d . . . . .
F39 F -0.02780(10) 0.55717(11) 0.42678(9) 0.0538(5) Uani 1 1 d . . . . .
F40 F 0.07318(12) 0.65019(10) 0.46012(9) 0.0557(5) Uani 1 1 d . . . . .
P50 P 0.41827(3) 0.26770(2) 0.17467(2) 0.01467(7) Uani 1 1 d . . . . .
C51 C 0.50791(11) 0.22417(9) 0.20730(8) 0.0180(3) Uani 1 1 d . . . . .
C52 C 0.57161(16) 0.18902(15) 0.16922(10) 0.0356(5) Uani 1 1 d . . . . .
H52 H 0.5696 0.1885 0.1266 0.043 Uiso 1 1 calc R U . . .
C53 C 0.63765(17) 0.15490(14) 0.19294(12) 0.0405(6) Uani 1 1 d . . . . .
H53 H 0.6803 0.1310 0.1666 0.049 Uiso 1 1 calc R U . . .
C54 C 0.64125(14) 0.15571(12) 0.25461(12) 0.0316(5) Uani 1 1 d . . . . .
C55 C 0.58067(15) 0.19146(17) 0.29291(12) 0.0382(6) Uani 1 1 d . . . . .
H55 H 0.5839 0.1927 0.3357 0.046 Uiso 1 1 calc R U . . .
C56 C 0.51458(13) 0.22585(14) 0.26919(10) 0.0290(4) Uani 1 1 d . . . . .
H56 H 0.4734 0.2509 0.2962 0.035 Uiso 1 1 calc R U . . .
C57 C 0.70991(18) 0.11749(16) 0.28124(17) 0.0486(7) Uani 1 1 d . U . . .
F58 F 0.75918(13) 0.16159(13) 0.32949(10) 0.0629(5) Uani 1 1 d . U . . .
F59 F 0.77057(14) 0.09179(13) 0.24070(12) 0.0762(7) Uani 1 1 d . U . . .
F60 F 0.67188(16) 0.06158(16) 0.29930(19) 0.1146(12) Uani 1 1 d . U . . .
C61 C 0.48960(11) 0.34038(10) 0.15202(8) 0.0178(3) Uani 1 1 d . . . . .
C62 C 0.45250(14) 0.37364(12) 0.10988(11) 0.0288(4) Uani 1 1 d . . . . .
H62 H 0.3911 0.3590 0.0946 0.035 Uiso 1 1 calc R U . . .
C63 C 0.50272(16) 0.42762(14) 0.08955(12) 0.0356(5) Uani 1 1 d . . . . .
H63 H 0.4767 0.4485 0.0596 0.043 Uiso 1 1 calc R U . . .
C64 C 0.59108(15) 0.45058(13) 0.11348(12) 0.0323(5) Uani 1 1 d . . . . .
C65 C 0.62867(15) 0.42043(14) 0.15714(12) 0.0343(5) Uani 1 1 d . . . . .
H65 H 0.6888 0.4376 0.1744 0.041 Uiso 1 1 calc R U . . .
C66 C 0.57837(13) 0.36493(12) 0.17573(10) 0.0276(4) Uani 1 1 d . . . . .
H66 H 0.6050 0.3435 0.2050 0.033 Uiso 1 1 calc R U . . .
C67 C 0.6473(2) 0.50908(19) 0.09350(17) 0.0523(8) Uani 1 1 d . U . . .
F68 F 0.67653(17) 0.56640(12) 0.14043(13) 0.0800(7) Uani 1 1 d . U . . .
F69 F 0.60377(16) 0.53362(15) 0.05162(13) 0.0924(10) Uani 1 1 d . U . . .
F70 F 0.72307(16) 0.48573(16) 0.06967(15) 0.0921(9) Uani 1 1 d . U . . .
C71 C 0.39866(12) 0.19632(10) 0.10010(8) 0.0191(3) Uani 1 1 d . . . . .
C72 C 0.35022(13) 0.13010(10) 0.10153(9) 0.0218(3) Uani 1 1 d . . . . .
H72 H 0.3221 0.1263 0.1381 0.026 Uiso 1 1 calc R U . . .
C73 C 0.34238(15) 0.06937(11) 0.05024(10) 0.0269(4) Uani 1 1 d . . . . .
H73 H 0.3094 0.0244 0.0518 0.032 Uiso 1 1 calc R U . . .
C74 C 0.38315(15) 0.07511(13) -0.00329(10) 0.0306(4) Uani 1 1 d . . . . .
C75 C 0.42915(15) 0.14097(14) -0.00636(10) 0.0316(4) Uani 1 1 d . . . . .
H75 H 0.4551 0.1450 -0.0436 0.038 Uiso 1 1 calc R U . . .
C76 C 0.43741(14) 0.20147(12) 0.04532(9) 0.0259(4) Uani 1 1 d . . . . .
H76 H 0.4696 0.2466 0.0433 0.031 Uiso 1 1 calc R U . . .
C77 C 0.37956(19) 0.00975(15) -0.05844(12) 0.0396(6) Uani 1 1 d . . . . .
F78 F 0.46195(13) -0.00736(11) -0.07349(8) 0.0553(5) Uani 1 1 d . . . . .
F79 F 0.33976(15) 0.02071(12) -0.10855(8) 0.0652(6) Uani 1 1 d . . . . .
F80 F 0.33519(19) -0.05017(11) -0.04932(10) 0.0814(8) Uani 1 1 d . . . . .
P90 P 0.18221(3) 0.27960(2) 0.15231(2) 0.01462(7) Uani 1 1 d . . . . .
C91 C 0.10357(11) 0.35101(10) 0.16552(8) 0.0177(3) Uani 1 1 d . . . . .
C92 C 0.06853(13) 0.38052(11) 0.11939(9) 0.0230(3) Uani 1 1 d . . . . .
H92 H 0.0818 0.3613 0.0775 0.028 Uiso 1 1 calc R U . . .
C93 C 0.01469(14) 0.43755(12) 0.13424(10) 0.0269(4) Uani 1 1 d . . . . .
H93 H -0.0079 0.4577 0.1028 0.032 Uiso 1 1 calc R U . . .
C94 C -0.00607(13) 0.46498(11) 0.19511(11) 0.0259(4) Uani 1 1 d . . . . .
C95 C 0.02424(12) 0.43421(11) 0.24090(10) 0.0229(3) Uani 1 1 d . . . . .
H95 H 0.0080 0.4519 0.2823 0.027 Uiso 1 1 calc R U . . .
C96 C 0.07855(12) 0.37741(10) 0.22593(9) 0.0192(3) Uani 1 1 d . . . . .
H96 H 0.0990 0.3562 0.2574 0.023 Uiso 1 1 calc R U . . .
C97 C -0.06161(17) 0.52845(14) 0.21076(14) 0.0378(5) Uani 1 1 d . U . . .
F98 F -0.07593(16) 0.54989(12) 0.27022(10) 0.0669(6) Uani 1 1 d . U . . .
F99 F -0.14177(15) 0.51299(14) 0.18093(13) 0.0882(9) Uani 1 1 d . U . . .
F100 F -0.02295(19) 0.58631(12) 0.19655(16) 0.0981(10) Uani 1 1 d . U . . .
C101 C 0.20717(11) 0.27047(10) 0.07051(8) 0.0167(3) Uani 1 1 d . . . . .
C102 C 0.23976(12) 0.33182(10) 0.05060(8) 0.0195(3) Uani 1 1 d . . . . .
H102 H 0.2454 0.3792 0.0791 0.023 Uiso 1 1 calc R U . . .
C103 C 0.26397(13) 0.32516(11) -0.00957(9) 0.0227(3) Uani 1 1 d . . . . .
H103 H 0.2855 0.3675 -0.0223 0.027 Uiso 1 1 calc R U . . .
C104 C 0.25644(13) 0.25559(11) -0.05127(9) 0.0232(3) Uani 1 1 d . . . . .
C105 C 0.22324(13) 0.19423(11) -0.03319(9) 0.0222(3) Uani 1 1 d . . . . .
H105 H 0.2174 0.1471 -0.0619 0.027 Uiso 1 1 calc R U . . .
C106 C 0.19829(12) 0.20162(10) 0.02744(8) 0.0194(3) Uani 1 1 d . . . . .
H106 H 0.1750 0.1593 0.0396 0.023 Uiso 1 1 calc R U . . .
C107 C 0.28505(17) 0.24915(14) -0.11589(10) 0.0331(5) Uani 1 1 d . . . . .
F108 F 0.22952(14) 0.27902(10) -0.14805(7) 0.0485(4) Uani 1 1 d . . . . .
F109 F 0.28604(13) 0.17958(9) -0.14830(7) 0.0468(4) Uani 1 1 d . . . . .
F110 F 0.36734(13) 0.28431(13) -0.11571(8) 0.0648(6) Uani 1 1 d . . . . .
C111 C 0.09751(12) 0.19699(10) 0.13674(8) 0.0177(3) Uani 1 1 d . . . . .
C112 C 0.01426(13) 0.19744(11) 0.10558(9) 0.0234(3) Uani 1 1 d . . . . .
H112 H -0.0010 0.2419 0.0978 0.028 Uiso 1 1 calc R U . . .
C113 C -0.04659(14) 0.13421(12) 0.08571(10) 0.0270(4) Uani 1 1 d . . . . .
H113 H -0.1031 0.1355 0.0648 0.032 Uiso 1 1 calc R U . . .
C114 C -0.02421(14) 0.06943(11) 0.09661(9) 0.0257(4) Uani 1 1 d . . . . .
C115 C 0.05743(14) 0.06786(11) 0.12865(9) 0.0244(4) Uani 1 1 d . . . . .
H115 H 0.0720 0.0234 0.1367 0.029 Uiso 1 1 calc R U . . .
C116 C 0.11767(12) 0.13177(10) 0.14885(9) 0.0204(3) Uani 1 1 d . . . . .
H116 H 0.1731 0.1308 0.1711 0.024 Uiso 1 1 calc R U . . .
C117 C -0.08816(17) 0.00015(14) 0.07476(11) 0.0350(5) Uani 1 1 d . . . . .
F118 F -0.04466(13) -0.05956(9) 0.05720(9) 0.0533(5) Uani 1 1 d . . . . .
F119 F -0.14020(13) -0.01154(10) 0.11928(9) 0.0560(5) Uani 1 1 d . . . . .
F120 F -0.14268(14) 0.00000(11) 0.02659(10) 0.0646(6) Uani 1 1 d . . . . .
P130 P 0.11113(3) 0.19142(3) 0.34496(2) 0.01982(9) Uani 1 1 d . . . . .
C131 C 0.06127(13) 0.09691(12) 0.30666(10) 0.0244(4) Uani 1 1 d . . . . .
C132 C 0.11732(15) 0.04658(12) 0.27634(10) 0.0279(4) Uani 1 1 d . . . . .
H132 H 0.1797 0.0622 0.2745 0.033 Uiso 1 1 calc R U . . .
C133 C 0.08386(19) -0.02600(14) 0.24872(11) 0.0359(5) Uani 1 1 d . . . . .
H133 H 0.1233 -0.0602 0.2292 0.043 Uiso 1 1 calc R U . . .
C134 C -0.0086(2) -0.04840(14) 0.24985(12) 0.0395(6) Uani 1 1 d . . . . .
C135 C -0.06621(17) 0.00142(15) 0.27754(13) 0.0383(5) Uani 1 1 d . . . . .
H135 H -0.1292 -0.0138 0.2771 0.046 Uiso 1 1 calc R U . . .
C136 C -0.03187(15) 0.07361(14) 0.30596(12) 0.0318(4) Uani 1 1 d . . . . .
H136 H -0.0716 0.1077 0.3252 0.038 Uiso 1 1 calc R U . . .
C137 C -0.0457(3) -0.12705(17) 0.21957(15) 0.0536(8) Uani 1 1 d . U . . .
F138 F -0.1217(2) -0.14772(14) 0.24460(13) 0.0925(9) Uani 1 1 d . U . . .
F139 F -0.0688(2) -0.13888(13) 0.16037(10) 0.0936(10) Uani 1 1 d . U . . .
F140 F 0.0065(2) -0.17390(12) 0.22849(16) 0.1031(11) Uani 1 1 d . U . . .
C141 C 0.02010(12) 0.24198(11) 0.32404(9) 0.0209(3) Uani 1 1 d . . . . .
C142 C -0.02355(13) 0.21936(11) 0.26483(9) 0.0228(3) Uani 1 1 d . . . . .
H142 H -0.0055 0.1783 0.2353 0.027 Uiso 1 1 calc R U . . .
C143 C -0.09303(13) 0.25585(12) 0.24827(9) 0.0243(4) Uani 1 1 d . . . . .
H143 H -0.1227 0.2396 0.2079 0.029 Uiso 1 1 calc R U . . .
C144 C -0.11886(13) 0.31628(12) 0.29108(10) 0.0239(3) Uani 1 1 d . . . . .
C145 C -0.07560(14) 0.34035(12) 0.34991(10) 0.0278(4) Uani 1 1 d . . . . .
H145 H -0.0931 0.3820 0.3790 0.033 Uiso 1 1 calc R U . . .
C146 C -0.00653(14) 0.30324(12) 0.36609(10) 0.0262(4) Uani 1 1 d . . . . .
H146 H 0.0231 0.3198 0.4065 0.031 Uiso 1 1 calc R U . . .
C147 C -0.19544(14) 0.35440(13) 0.27411(11) 0.0290(4) Uani 1 1 d . . . . .
F148 F -0.27567(9) 0.32509(8) 0.28751(8) 0.0384(3) Uani 1 1 d . . . . .
F149 F -0.20316(12) 0.35005(12) 0.21370(8) 0.0540(5) Uani 1 1 d . . . . .
F150 F -0.18792(11) 0.42549(8) 0.30405(9) 0.0466(4) Uani 1 1 d . . . . .
C151 C 0.08972(14) 0.20258(13) 0.42783(10) 0.0276(4) Uani 1 1 d . . . . .
C152 C 0.03286(19) 0.15192(16) 0.44779(12) 0.0399(6) Uani 1 1 d . . . . .
H152 H 0.0058 0.1081 0.4190 0.048 Uiso 1 1 calc R U . . .
C153 C 0.0155(2) 0.16588(19) 0.51093(14) 0.0533(8) Uani 1 1 d . . . . .
H153 H -0.0236 0.1312 0.5245 0.064 Uiso 1 1 calc R U . . .
C154 C 0.0542(3) 0.22862(19) 0.55291(12) 0.0518(8) Uani 1 1 d D . . . .
C155 C 0.1110(2) 0.27939(17) 0.53410(11) 0.0410(6) Uani 1 1 d . . . . .
H155 H 0.1375 0.3232 0.5632 0.049 Uiso 1 1 calc R U . . .
C156 C 0.12917(15) 0.26588(14) 0.47176(10) 0.0313(4) Uani 1 1 d . . . . .
H156 H 0.1693 0.3005 0.4589 0.038 Uiso 1 1 calc R U . . .
P170 P 0.31986(3) 0.15880(3) 0.36745(2) 0.02075(9) Uani 1 1 d . . . . .
C171 C 0.27038(14) 0.11986(13) 0.42783(10) 0.0278(4) Uani 1 1 d . . . . .
C172 C 0.21687(17) 0.05140(15) 0.41269(13) 0.0376(5) Uani 1 1 d . . . . .
H172 H 0.2064 0.0237 0.3706 0.045 Uiso 1 1 calc R U . . .
C173 C 0.1793(2) 0.02428(19) 0.45936(16) 0.0516(8) Uani 1 1 d . . . . .
H173 H 0.1437 -0.0223 0.4493 0.062 Uiso 1 1 calc R U . . .
C174 C 0.1938(2) 0.0651(2) 0.52050(15) 0.0537(8) Uani 1 1 d . . . . .
C175 C 0.2448(2) 0.13264(18) 0.53591(13) 0.0480(7) Uani 1 1 d . . . . .
H175 H 0.2538 0.1605 0.5780 0.058 Uiso 1 1 calc R U . . .
C176 C 0.28339(17) 0.16025(15) 0.48951(11) 0.0348(5) Uani 1 1 d . . . . .
H176 H 0.3187 0.2069 0.5002 0.042 Uiso 1 1 calc R U . . .
C177 C 0.1533(4) 0.0339(3) 0.5700(2) 0.0800(13) Uani 1 1 d . U . . .
F178 F 0.1741(2) -0.03477(17) 0.56536(14) 0.1021(10) Uani 1 1 d . U . . .
F179 F 0.0636(2) 0.02443(17) 0.56479(15) 0.1036(11) Uani 1 1 d . U . . .
F180 F 0.1768(3) 0.0739(2) 0.62555(14) 0.1536(18) Uani 1 1 d . U . . .
C181 C 0.42884(13) 0.20307(13) 0.41009(9) 0.0262(4) Uani 1 1 d . . . . .
C182 C 0.45450(16) 0.27766(13) 0.41816(10) 0.0306(4) Uani 1 1 d . . . . .
H182 H 0.4138 0.3069 0.4048 0.037 Uiso 1 1 calc R U . . .
C183 C 0.53972(18) 0.30973(16) 0.44584(12) 0.0395(5) Uani 1 1 d . . . . .
H183 H 0.5573 0.3607 0.4511 0.047 Uiso 1 1 calc R U . . .
C184 C 0.59854(17) 0.26693(18) 0.46558(13) 0.0434(6) Uani 1 1 d D . . . .
C185 C 0.57286(17) 0.19355(18) 0.45988(14) 0.0442(6) Uani 1 1 d . . . . .
H185 H 0.6131 0.1650 0.4747 0.053 Uiso 1 1 calc R U . . .
C186 C 0.48846(15) 0.16151(15) 0.43254(12) 0.0355(5) Uani 1 1 d . . . . .
H186 H 0.4707 0.1109 0.4289 0.043 Uiso 1 1 calc R U . . .
C191 C 0.35984(14) 0.07677(12) 0.31532(10) 0.0258(4) Uani 1 1 d . . . . .
C192 C 0.37355(14) 0.07811(12) 0.25456(10) 0.0260(4) Uani 1 1 d . . . . .
H192 H 0.3589 0.1192 0.2409 0.031 Uiso 1 1 calc R U . . .
C193 C 0.40815(19) 0.02072(14) 0.21351(12) 0.0357(5) Uani 1 1 d . . . . .
H193 H 0.4184 0.0230 0.1724 0.043 Uiso 1 1 calc R U . . .
C194 C 0.4277(2) -0.03996(15) 0.23310(13) 0.0472(7) Uani 1 1 d D . . . .
C195 C 0.4135(3) -0.04316(18) 0.29296(15) 0.0544(9) Uani 1 1 d . . . . .
H195 H 0.4265 -0.0852 0.3060 0.065 Uiso 1 1 calc R U . . .
C196 C 0.3805(2) 0.01480(15) 0.33392(12) 0.0405(6) Uani 1 1 d . . . . .
H196 H 0.3717 0.0126 0.3752 0.049 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 3.00 0.0900
1.00 0.00 -1.00 0.1100
-1.00 0.00 2.00 0.0800
0.00 2.00 -1.00 0.0450
0.00 -2.00 1.00 0.0450
2.00 0.00 1.00 0.1100
-1.00 0.00 1.00 0.1100
-1.00 0.00 -3.00 0.0800
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P50 Ru1 P90 99.290(19) . . ?
P50 Ru1 P10 99.45(2) . . ?
P90 Ru1 P10 103.80(2) . . ?
P50 Ru1 Ru2 124.124(15) . . ?
P90 Ru1 Ru2 116.465(15) . . ?
P10 Ru1 Ru2 110.784(15) . . ?
P130 Ru2 P170 93.75(2) . . ?
P130 Ru2 Ru1 129.779(16) . . ?
P170 Ru2 Ru1 132.263(15) . . ?
C11 P10 C31 100.15(9) . . ?
C11 P10 C521 96.7(2) . . ?
C31 P10 C521 99.0(2) . . ?
C11 P10 C21 101.62(18) . . ?
C31 P10 C21 96.69(16) . . ?
C11 P10 Ru1 123.53(7) . . ?
C31 P10 Ru1 116.08(6) . . ?
C521 P10 Ru1 117.0(2) . . ?
C21 P10 Ru1 114.47(16) . . ?
C12 C11 C16 118.6(2) . . ?
C12 C11 P10 117.50(15) . . ?
C16 C11 P10 123.84(18) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 119.5(2) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 C517 119.6(4) . . ?
C13 C14 C517 120.1(4) . . ?
C15 C14 C17 120.7(3) . . ?
C13 C14 C17 118.9(3) . . ?
C14 C15 C16 120.4(2) . . ?
C15 C16 C11 119.9(3) . . ?
F20 C17 F18 108.1(5) . . ?
F20 C17 F19 105.5(5) . . ?
F18 C17 F19 102.9(5) . . ?
F20 C17 C14 115.6(5) . . ?
F18 C17 C14 109.7(6) . . ?
F19 C17 C14 114.1(5) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P10 117.3(3) . . ?
C26 C21 P10 122.5(3) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C27 118.1(3) . . ?
C23 C24 C27 121.9(3) . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
F29 C27 F30 107.7(5) . . ?
F29 C27 F28 106.6(5) . . ?
F30 C27 F28 107.0(5) . . ?
F29 C27 C24 111.8(4) . . ?
F30 C27 C24 110.5(5) . . ?
F28 C27 C24 113.0(4) . . ?
F160 C157 F159 107.9(5) . . ?
F160 C157 F158 105.7(4) . . ?
F159 C157 F158 105.6(4) . . ?
F160 C157 C154 115.3(4) . . ?
F159 C157 C154 111.3(4) . . ?
F158 C157 C154 110.3(4) . . ?
F190 C187 F189 107.7(4) . . ?
F190 C187 F188 107.4(4) . . ?
F189 C187 F188 105.8(4) . . ?
F190 C187 C184 109.3(4) . . ?
F189 C187 C184 114.6(4) . . ?
F188 C187 C184 111.8(4) . . ?
F199 C197 F198 105.1(4) . . ?
F199 C197 F200 105.5(4) . . ?
F198 C197 F200 108.9(4) . . ?
F199 C197 C194 114.2(4) . . ?
F198 C197 C194 111.6(4) . . ?
F200 C197 C194 111.2(4) . . ?
F520 C517 F518 107.4(5) . . ?
F520 C517 F519 108.6(6) . . ?
F518 C517 F519 106.5(6) . . ?
F520 C517 C14 111.1(5) . . ?
F518 C517 C14 114.9(8) . . ?
F519 C517 C14 108.1(6) . . ?
C522 C521 C526 120.0 . . ?
C522 C521 P10 120.6(3) . . ?
C526 C521 P10 119.2(3) . . ?
C521 C522 C523 120.0 . . ?
C524 C523 C522 120.0 . . ?
C523 C524 C525 120.0 . . ?
C523 C524 C527 117.1(4) . . ?
C525 C524 C527 122.8(4) . . ?
C526 C525 C524 120.0 . . ?
C525 C526 C521 120.0 . . ?
F528 C527 F529 108.9(5) . . ?
F528 C527 F530 106.0(5) . . ?
F529 C527 F530 102.7(5) . . ?
F528 C527 C524 111.7(5) . . ?
F529 C527 C524 114.6(6) . . ?
F530 C527 C524 112.2(5) . . ?
F660 C657 F658 109.4(6) . . ?
F660 C657 F659 106.7(6) . . ?
F658 C657 F659 108.9(6) . . ?
F660 C657 C154 106.5(6) . . ?
F658 C657 C154 116.3(6) . . ?
F659 C657 C154 108.6(7) . . ?
F689 C687 F690 109.8(11) . . ?
F689 C687 F688 102.9(13) . . ?
F690 C687 F688 101.0(12) . . ?
F689 C687 C184 110.6(7) . . ?
F690 C687 C184 121.6(9) . . ?
F688 C687 C184 108.9(11) . . ?
F700 C697 F699 107.6(6) . . ?
F700 C697 F698 106.3(6) . . ?
F699 C697 F698 105.7(6) . . ?
F700 C697 C194 116.4(7) . . ?
F699 C697 C194 112.3(10) . . ?
F698 C697 C194 107.7(7) . . ?
C32 C31 C36 118.64(18) . . ?
C32 C31 P10 118.08(15) . . ?
C36 C31 P10 123.09(16) . . ?
C31 C32 C33 121.0(2) . . ?
C34 C33 C32 119.5(2) . . ?
C33 C34 C35 120.62(19) . . ?
C33 C34 C37 119.8(2) . . ?
C35 C34 C37 119.6(2) . . ?
C34 C35 C36 119.7(2) . . ?
C35 C36 C31 120.5(2) . . ?
F40 C37 F39 107.2(2) . . ?
F40 C37 F38 106.2(2) . . ?
F39 C37 F38 106.6(2) . . ?
F40 C37 C34 112.6(2) . . ?
F39 C37 C34 111.4(2) . . ?
F38 C37 C34 112.5(2) . . ?
C61 P50 C71 101.21(8) . . ?
C61 P50 C51 99.54(8) . . ?
C71 P50 C51 95.70(8) . . ?
C61 P50 Ru1 122.17(6) . . ?
C71 P50 Ru1 116.89(6) . . ?
C51 P50 Ru1 116.74(6) . . ?
C56 C51 C52 118.03(18) . . ?
C56 C51 P50 121.57(14) . . ?
C52 C51 P50 120.40(15) . . ?
C53 C52 C51 120.8(2) . . ?
C54 C53 C52 120.0(2) . . ?
C55 C54 C53 119.99(19) . . ?
C55 C54 C57 118.7(3) . . ?
C53 C54 C57 121.3(2) . . ?
C54 C55 C56 120.1(2) . . ?
C51 C56 C55 121.1(2) . . ?
F60 C57 F58 107.3(3) . . ?
F60 C57 F59 107.3(3) . . ?
F58 C57 F59 104.6(2) . . ?
F60 C57 C54 112.0(2) . . ?
F58 C57 C54 112.7(2) . . ?
F59 C57 C54 112.4(3) . . ?
C62 C61 C66 117.94(17) . . ?
C62 C61 P50 118.51(13) . . ?
C66 C61 P50 123.53(14) . . ?
C63 C62 C61 121.80(18) . . ?
C64 C63 C62 119.0(2) . . ?
C65 C64 C63 120.44(19) . . ?
C65 C64 C67 118.7(2) . . ?
C63 C64 C67 120.9(2) . . ?
C64 C65 C66 119.8(2) . . ?
C61 C66 C65 120.88(19) . . ?
F68 C67 F69 107.6(3) . . ?
F68 C67 F70 103.9(3) . . ?
F69 C67 F70 107.5(3) . . ?
F68 C67 C64 112.5(3) . . ?
F69 C67 C64 113.0(2) . . ?
F70 C67 C64 111.8(3) . . ?
C72 C71 C76 118.66(17) . . ?
C72 C71 P50 116.37(14) . . ?
C76 C71 P50 124.54(15) . . ?
C73 C72 C71 121.05(19) . . ?
C74 C73 C72 119.4(2) . . ?
C75 C74 C73 120.49(19) . . ?
C75 C74 C77 118.8(2) . . ?
C73 C74 C77 120.7(2) . . ?
C74 C75 C76 119.9(2) . . ?
C75 C76 C71 120.5(2) . . ?
F79 C77 F80 106.5(2) . . ?
F79 C77 F78 106.1(2) . . ?
F80 C77 F78 106.2(2) . . ?
F79 C77 C74 112.6(2) . . ?
F80 C77 C74 113.0(2) . . ?
F78 C77 C74 112.0(2) . . ?
C91 P90 C101 101.97(8) . . ?
C91 P90 C111 98.80(8) . . ?
C101 P90 C111 96.10(8) . . ?
C91 P90 Ru1 115.31(6) . . ?
C101 P90 Ru1 124.13(6) . . ?
C111 P90 Ru1 116.15(6) . . ?
C96 C91 C92 118.28(17) . . ?
C96 C91 P90 117.04(13) . . ?
C92 C91 P90 124.67(15) . . ?
C93 C92 C91 120.76(19) . . ?
C94 C93 C92 119.81(18) . . ?
C93 C94 C95 120.33(18) . . ?
C93 C94 C97 119.1(2) . . ?
C95 C94 C97 120.5(2) . . ?
C94 C95 C96 119.68(19) . . ?
C95 C96 C91 121.01(17) . . ?
F100 C97 F99 106.3(3) . . ?
F100 C97 F98 106.1(3) . . ?
F99 C97 F98 106.3(2) . . ?
F100 C97 C94 112.1(2) . . ?
F99 C97 C94 112.3(2) . . ?
F98 C97 C94 113.3(2) . . ?
C106 C101 C102 117.99(16) . . ?
C106 C101 P90 120.96(13) . . ?
C102 C101 P90 120.98(13) . . ?
C103 C102 C101 121.58(17) . . ?
C102 C103 C104 119.30(17) . . ?
C105 C104 C103 120.37(17) . . ?
C105 C104 C107 121.01(19) . . ?
C103 C104 C107 118.61(18) . . ?
C104 C105 C106 119.87(18) . . ?
C105 C106 C101 120.87(17) . . ?
F110 C107 F109 107.8(2) . . ?
F110 C107 F108 106.0(2) . . ?
F109 C107 F108 106.65(19) . . ?
F110 C107 C104 111.64(19) . . ?
F109 C107 C104 112.58(19) . . ?
F108 C107 C104 111.8(2) . . ?
C116 C111 C112 118.48(16) . . ?
C116 C111 P90 122.10(13) . . ?
C112 C111 P90 119.03(14) . . ?
C113 C112 C111 121.30(19) . . ?
C114 C113 C112 119.36(18) . . ?
C113 C114 C115 120.46(17) . . ?
C113 C114 C117 120.4(2) . . ?
C115 C114 C117 119.2(2) . . ?
C114 C115 C116 119.71(19) . . ?
C111 C116 C115 120.66(17) . . ?
F120 C117 F119 107.4(2) . . ?
F120 C117 F118 106.1(2) . . ?
F119 C117 F118 105.6(2) . . ?
F120 C117 C114 112.9(2) . . ?
F119 C117 C114 111.97(19) . . ?
F118 C117 C114 112.4(2) . . ?
C131 P130 C141 99.31(9) . . ?
C131 P130 C151 103.95(10) . . ?
C141 P130 C151 98.76(9) . . ?
C131 P130 Ru2 118.84(7) . . ?
C141 P130 Ru2 113.52(6) . . ?
C151 P130 Ru2 118.99(8) . . ?
C132 C131 C136 118.5(2) . . ?
C132 C131 P130 118.87(15) . . ?
C136 C131 P130 122.64(18) . . ?
C133 C132 C131 121.2(2) . . ?
C132 C133 C134 119.3(2) . . ?
C135 C134 C133 120.4(2) . . ?
C135 C134 C137 119.9(3) . . ?
C133 C134 C137 119.7(3) . . ?
C134 C135 C136 119.8(2) . . ?
C135 C136 C131 120.7(2) . . ?
F140 C137 F139 110.7(4) . . ?
F140 C137 F138 101.5(3) . . ?
F139 C137 F138 105.1(3) . . ?
F140 C137 C134 113.6(3) . . ?
F139 C137 C134 112.9(2) . . ?
F138 C137 C134 112.2(3) . . ?
C142 C141 C146 118.35(17) . . ?
C142 C141 P130 119.99(15) . . ?
C146 C141 P130 121.66(15) . . ?
C143 C142 C141 121.07(19) . . ?
C144 C143 C142 119.52(18) . . ?
C145 C144 C143 120.40(18) . . ?
C145 C144 C147 119.85(19) . . ?
C143 C144 C147 119.73(19) . . ?
C144 C145 C146 119.6(2) . . ?
C145 C146 C141 121.04(19) . . ?
F150 C147 F149 107.0(2) . . ?
F150 C147 F148 106.01(18) . . ?
F149 C147 F148 105.86(19) . . ?
F150 C147 C144 112.95(18) . . ?
F149 C147 C144 112.67(18) . . ?
F148 C147 C144 111.88(18) . . ?
C152 C151 C156 118.4(2) . . ?
C152 C151 P130 122.6(2) . . ?
C156 C151 P130 118.97(16) . . ?
C151 C152 C153 119.6(3) . . ?
C154 C153 C152 120.9(3) . . ?
C153 C154 C155 120.4(2) . . ?
C153 C154 C657 114.2(4) . . ?
C155 C154 C657 124.6(4) . . ?
C153 C154 C157 122.3(3) . . ?
C155 C154 C157 117.1(3) . . ?
C154 C155 C156 119.2(3) . . ?
C155 C156 C151 121.5(2) . . ?
C171 P170 C181 98.53(10) . . ?
C171 P170 C191 101.47(10) . . ?
C181 P170 C191 99.48(10) . . ?
C171 P170 Ru2 123.34(7) . . ?
C181 P170 Ru2 114.50(7) . . ?
C191 P170 Ru2 115.68(7) . . ?
C176 C171 C172 119.2(2) . . ?
C176 C171 P170 119.33(18) . . ?
C172 C171 P170 121.46(18) . . ?
C173 C172 C171 119.9(3) . . ?
C174 C173 C172 119.9(3) . . ?
C175 C174 C173 120.8(2) . . ?
C175 C174 C177 120.5(3) . . ?
C173 C174 C177 118.7(3) . . ?
C174 C175 C176 119.8(3) . . ?
C171 C176 C175 120.4(3) . . ?
F180 C177 F179 106.7(4) . . ?
F180 C177 F178 108.8(4) . . ?
F179 C177 F178 102.5(4) . . ?
F180 C177 C174 113.4(4) . . ?
F179 C177 C174 112.9(4) . . ?
F178 C177 C174 111.8(4) . . ?
C182 C181 C186 118.9(2) . . ?
C182 C181 P170 120.33(15) . . ?
C186 C181 P170 120.72(18) . . ?
C181 C182 C183 120.3(2) . . ?
C184 C183 C182 119.6(3) . . ?
C185 C184 C183 120.7(2) . . ?
C185 C184 C187 118.5(3) . . ?
C183 C184 C187 120.7(3) . . ?
C185 C184 C687 126.7(5) . . ?
C183 C184 C687 112.6(5) . . ?
C184 C185 C186 119.9(2) . . ?
C185 C186 C181 120.5(2) . . ?
C192 C191 C196 118.0(2) . . ?
C192 C191 P170 117.75(15) . . ?
C196 C191 P170 124.16(17) . . ?
C193 C192 C191 121.4(2) . . ?
C194 C193 C192 119.3(2) . . ?
C195 C194 C193 120.5(2) . . ?
C195 C194 C197 119.4(3) . . ?
C193 C194 C197 119.9(3) . . ?
C195 C194 C697 118.1(4) . . ?
C193 C194 C697 120.5(4) . . ?
C194 C195 C196 119.9(2) . . ?
C195 C196 C191 120.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P50 2.3292(5) . ?
Ru1 P90 2.3431(6) . ?
Ru1 P10 2.3610(5) . ?
Ru1 Ru2 2.6041(3) . ?
Ru2 P130 2.2324(6) . ?
Ru2 P170 2.2438(5) . ?
P10 C11 1.844(2) . ?
P10 C31 1.8510(19) . ?
P10 C521 1.852(4) . ?
P10 C21 1.882(3) . ?
C11 C12 1.388(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.387(4) . ?
C14 C15 1.370(4) . ?
C14 C517 1.493(6) . ?
C14 C17 1.517(5) . ?
C15 C16 1.395(4) . ?
C17 F20 1.333(5) . ?
C17 F18 1.336(5) . ?
C17 F19 1.351(6) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C27 1.510(5) . ?
C25 C26 1.3900 . ?
C27 F29 1.312(5) . ?
C27 F30 1.332(5) . ?
C27 F28 1.337(5) . ?
C157 F160 1.315(5) . ?
C157 F159 1.324(5) . ?
C157 F158 1.346(5) . ?
C157 C154 1.527(5) . ?
C187 F190 1.322(5) . ?
C187 F189 1.330(5) . ?
C187 F188 1.342(5) . ?
C187 C184 1.502(5) . ?
C197 F199 1.319(5) . ?
C197 F198 1.328(5) . ?
C197 F200 1.343(5) . ?
C197 C194 1.501(4) . ?
C517 F520 1.319(6) . ?
C517 F518 1.325(6) . ?
C517 F519 1.333(6) . ?
C521 C522 1.3900 . ?
C521 C526 1.3900 . ?
C522 C523 1.3900 . ?
C523 C524 1.3900 . ?
C524 C525 1.3900 . ?
C524 C527 1.509(5) . ?
C525 C526 1.3900 . ?
C527 F528 1.315(6) . ?
C527 F529 1.325(6) . ?
C527 F530 1.358(6) . ?
C657 F660 1.321(6) . ?
C657 F658 1.321(6) . ?
C657 F659 1.321(6) . ?
C657 C154 1.505(6) . ?
C687 F689 1.331(7) . ?
C687 F690 1.333(7) . ?
C687 F688 1.337(7) . ?
C687 C184 1.512(7) . ?
C697 F700 1.329(6) . ?
C697 F699 1.330(6) . ?
C697 F698 1.336(6) . ?
C697 C194 1.506(6) . ?
C31 C32 1.390(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.384(4) . ?
C34 C37 1.502(3) . ?
C35 C36 1.392(3) . ?
C37 F40 1.330(3) . ?
C37 F39 1.339(3) . ?
C37 F38 1.339(4) . ?
P50 C61 1.8410(18) . ?
P50 C71 1.8475(18) . ?
P50 C51 1.8561(18) . ?
C51 C56 1.377(3) . ?
C51 C52 1.400(3) . ?
C52 C53 1.389(3) . ?
C53 C54 1.376(4) . ?
C54 C55 1.373(4) . ?
C54 C57 1.499(3) . ?
C55 C56 1.392(3) . ?
C57 F60 1.314(4) . ?
C57 F58 1.322(4) . ?
C57 F59 1.339(4) . ?
C61 C62 1.389(3) . ?
C61 C66 1.390(2) . ?
C62 C63 1.388(3) . ?
C63 C64 1.382(3) . ?
C64 C65 1.380(3) . ?
C64 C67 1.493(3) . ?
C65 C66 1.390(3) . ?
C67 F68 1.323(4) . ?
C67 F69 1.324(4) . ?
C67 F70 1.330(4) . ?
C71 C72 1.392(3) . ?
C71 C76 1.397(3) . ?
C72 C73 1.391(3) . ?
C73 C74 1.387(3) . ?
C74 C75 1.381(4) . ?
C74 C77 1.500(3) . ?
C75 C76 1.393(3) . ?
C77 F79 1.321(3) . ?
C77 F80 1.322(4) . ?
C77 F78 1.331(3) . ?
P90 C91 1.8494(18) . ?
P90 C101 1.8498(17) . ?
P90 C111 1.8560(17) . ?
C91 C96 1.394(3) . ?
C91 C92 1.402(2) . ?
C92 C93 1.388(3) . ?
C93 C94 1.385(3) . ?
C94 C95 1.386(3) . ?
C94 C97 1.501(3) . ?
C95 C96 1.389(3) . ?
C97 F100 1.305(3) . ?
C97 F99 1.310(3) . ?
C97 F98 1.319(3) . ?
C101 C106 1.397(2) . ?
C101 C102 1.400(2) . ?
C102 C103 1.385(3) . ?
C103 C104 1.395(3) . ?
C104 C105 1.380(3) . ?
C104 C107 1.501(3) . ?
C105 C106 1.396(3) . ?
C107 F110 1.332(3) . ?
C107 F109 1.332(3) . ?
C107 F108 1.334(3) . ?
C111 C116 1.391(3) . ?
C111 C112 1.398(2) . ?
C112 C113 1.388(3) . ?
C113 C114 1.382(3) . ?
C114 C115 1.392(3) . ?
C114 C117 1.499(3) . ?
C115 C116 1.393(2) . ?
C117 F120 1.323(3) . ?
C117 F119 1.334(3) . ?
C117 F118 1.337(3) . ?
P130 C131 1.839(2) . ?
P130 C141 1.8465(19) . ?
P130 C151 1.855(2) . ?
C131 C132 1.390(3) . ?
C131 C136 1.408(3) . ?
C132 C133 1.386(3) . ?
C133 C134 1.399(4) . ?
C134 C135 1.381(4) . ?
C134 C137 1.506(4) . ?
C135 C136 1.386(4) . ?
C137 F140 1.284(4) . ?
C137 F139 1.311(4) . ?
C137 F138 1.348(4) . ?
C141 C142 1.394(3) . ?
C141 C146 1.394(3) . ?
C142 C143 1.389(3) . ?
C143 C144 1.387(3) . ?
C144 C145 1.385(3) . ?
C144 C147 1.495(3) . ?
C145 C146 1.388(3) . ?
C147 F150 1.331(3) . ?
C147 F149 1.333(3) . ?
C147 F148 1.342(3) . ?
C151 C152 1.388(3) . ?
C151 C156 1.397(4) . ?
C152 C153 1.408(4) . ?
C153 C154 1.367(5) . ?
C154 C155 1.375(4) . ?
C155 C156 1.394(3) . ?
P170 C171 1.843(2) . ?
P170 C181 1.851(2) . ?
P170 C191 1.852(2) . ?
C171 C176 1.390(3) . ?
C171 C172 1.405(4) . ?
C172 C173 1.391(3) . ?
C173 C174 1.383(5) . ?
C174 C175 1.374(5) . ?
C174 C177 1.504(4) . ?
C175 C176 1.396(3) . ?
C177 F180 1.291(6) . ?
C177 F179 1.324(6) . ?
C177 F178 1.346(5) . ?
C181 C182 1.390(3) . ?
C181 C186 1.403(3) . ?
C182 C183 1.395(3) . ?
C183 C184 1.384(4) . ?
C184 C185 1.376(4) . ?
C185 C186 1.382(3) . ?
C191 C192 1.389(3) . ?
C191 C196 1.402(3) . ?
C192 C193 1.386(3) . ?
C193 C194 1.385(3) . ?
C194 C195 1.380(4) . ?
C195 C196 1.382(4) . ?
