#------------------------------------------------------------------------------
#$Date: 2015-09-04 21:07:36 +0300 (Fri, 04 Sep 2015) $
#$Revision: 154258 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124362.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_4124362
loop_
_publ_author_name
'Kalutharage, Nishantha'
'Yi, Chae S.'
_publ_section_title
;
 Scope and Mechanistic Analysis for Chemoselective Hydrogenolysis of
 Carbonyl Compounds Catalyzed by a Cationic Ruthenium Hydride Complex with
 a Tunable Phenol Ligand.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11105
_journal_page_last               11114
_journal_paper_doi               10.1021/jacs.5b06097
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C54 H80 O7 P2 Ru2, 2(C2 H4 O), B F4'
_chemical_formula_sum            'C58 H88 B F4 O9 P2 Ru2'
_chemical_formula_weight         1280.17
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                96.5819(10)
_cell_angle_beta                 100.9333(10)
_cell_angle_gamma                111.4618(15)
_cell_formula_units_Z            2
_cell_length_a                   11.44999(18)
_cell_length_b                   11.75213(19)
_cell_length_c                   23.6747(2)
_cell_measurement_reflns_used    31030
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5080
_cell_measurement_theta_min      4.1530
_cell_volume                     2851.36(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0564267000
_diffrn_orient_matrix_UB_12      0.0324382000
_diffrn_orient_matrix_UB_13      -0.0573661000
_diffrn_orient_matrix_UB_21      -0.1095043000
_diffrn_orient_matrix_UB_22      0.0128853000
_diffrn_orient_matrix_UB_23      0.0257237000
_diffrn_orient_matrix_UB_31      0.0844108000
_diffrn_orient_matrix_UB_32      0.1395003000
_diffrn_orient_matrix_UB_33      0.0250093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22228
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         3.88
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.2265
_exptl_crystal_size_mid          0.1198
_exptl_crystal_size_min          0.0692
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         22228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+1.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                20291
_reflns_number_total             22228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06097_si_005.cif
_cod_data_source_block           yi2x5
_cod_original_cell_volume        2851.36(7)
_cod_database_code               4124362
_chemical_oxdiff_formula         'C58 H88 B1 F4 O9 P2 Ru2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53)
2.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ru1 Ru 0.266524(16) 0.669310(16) 0.270909(7) 0.02334(6) Uani 1 d .
Ru2 Ru 0.388952(16) 0.505457(16) 0.229595(7) 0.02272(6) Uani 1 d .
P1 P 0.34906(6) 0.82040(6) 0.35520(3) 0.02556(12) Uani 1 d .
P2 P 0.46235(6) 0.50229(5) 0.14577(2) 0.02410(12) Uani 1 d .
O1 O 0.2087(2) 0.83785(18) 0.19547(8) 0.0372(4) Uani 1 d .
O2 O 0.63186(18) 0.50324(19) 0.30052(8) 0.0377(4) Uani 1 d .
O3 O 0.08416(16) 0.59362(16) 0.28406(7) 0.0287(3) Uani 1 d .
O4 O 0.30456(16) 0.52798(16) 0.30640(7) 0.0258(3) Uani 1 d .
O5 O 0.29028(16) 0.31559(16) 0.21365(7) 0.0275(3) Uani 1 d .
O6 O 0.21437(15) 0.51763(15) 0.19374(7) 0.0253(3) Uani 1 d .
O7 O 0.44467(16) 0.69581(15) 0.25536(7) 0.0267(3) Uani 1 d .
C1 C 0.4565(2) 0.9752(2) 0.34468(11) 0.0299(5) Uani 1 d .
H1 H 0.4988 0.9571 0.3135 0.036 Uiso 1 calc R
C2 C 0.5679(3) 1.0580(3) 0.39802(12) 0.0378(6) Uani 1 d .
H2A H 0.5320 1.0854 0.4293 0.045 Uiso 1 calc R
H2B H 0.6166 1.0092 0.4137 0.045 Uiso 1 calc R
C3 C 0.6592(3) 1.1717(3) 0.38047(15) 0.0464(7) Uani 1 d .
H3A H 0.7285 1.2253 0.4155 0.056 Uiso 1 calc R
H3B H 0.7006 1.1440 0.3517 0.056 Uiso 1 calc R
C4 C 0.5881(3) 1.2472(3) 0.35382(14) 0.0436(7) Uani 1 d .
H4A H 0.5569 1.2846 0.3843 0.052 Uiso 1 calc R
H4B H 0.6487 1.3159 0.3399 0.052 Uiso 1 calc R
C5 C 0.4738(3) 1.1662(3) 0.30283(13) 0.0378(6) Uani 1 d .
H5A H 0.5059 1.1382 0.2701 0.045 Uiso 1 calc R
H5B H 0.4250 1.2159 0.2886 0.045 Uiso 1 calc R
C6 C 0.3832(3) 1.0517(3) 0.32117(12) 0.0343(5) Uani 1 d .
H6A H 0.3460 1.0794 0.3518 0.041 Uiso 1 calc R
H6B H 0.3109 0.9993 0.2869 0.041 Uiso 1 calc R
C7 C 0.2198(2) 0.8324(2) 0.38913(10) 0.0282(5) Uani 1 d .
H7 H 0.1760 0.7477 0.3975 0.034 Uiso 1 calc R
C8 C 0.1107(2) 0.8545(3) 0.34847(11) 0.0315(5) Uani 1 d .
H8A H 0.1439 0.9412 0.3420 0.038 Uiso 1 calc R
H8B H 0.0816 0.7969 0.3099 0.038 Uiso 1 calc R
C9 C -0.0039(3) 0.8320(3) 0.37688(12) 0.0368(6) Uani 1 d .
H9A H -0.0720 0.8496 0.3515 0.044 Uiso 1 calc R
H9B H -0.0414 0.7432 0.3801 0.044 Uiso 1 calc R
C10 C 0.0383(3) 0.9146(3) 0.43779(12) 0.0393(6) Uani 1 d .
H10A H 0.0651 1.0030 0.4341 0.047 Uiso 1 calc R
H10B H -0.0359 0.8931 0.4560 0.047 Uiso 1 calc R
C11 C 0.1504(3) 0.8982(3) 0.47713(12) 0.0389(6) Uani 1 d .
H11A H 0.1204 0.8123 0.4848 0.047 Uiso 1 calc R
H11B H 0.1796 0.9572 0.5153 0.047 Uiso 1 calc R
C12 C 0.2639(3) 0.9214(3) 0.44864(11) 0.0335(5) Uani 1 d .
H12A H 0.3347 0.9084 0.4746 0.040 Uiso 1 calc R
H12B H 0.2978 1.0089 0.4432 0.040 Uiso 1 calc R
C13 C 0.4561(3) 0.7866(2) 0.41408(11) 0.0308(5) Uani 1 d .
H13 H 0.5004 0.8646 0.4450 0.037 Uiso 1 calc R
C14 C 0.3865(3) 0.6834(3) 0.44426(12) 0.0365(6) Uani 1 d .
H14A H 0.3400 0.6038 0.4152 0.044 Uiso 1 calc R
H14B H 0.3219 0.7043 0.4607 0.044 Uiso 1 calc R
C15 C 0.4843(3) 0.6684(3) 0.49348(13) 0.0450(7) Uani 1 d .
H15A H 0.5248 0.7457 0.5242 0.054 Uiso 1 calc R
H15B H 0.4384 0.5989 0.5116 0.054 Uiso 1 calc R
C16 C 0.5889(3) 0.6422(3) 0.47086(14) 0.0483(8) Uani 1 d .
H16A H 0.6517 0.6357 0.5040 0.058 Uiso 1 calc R
H16B H 0.5493 0.5614 0.4426 0.058 Uiso 1 calc R
C17 C 0.6595(3) 0.7442(3) 0.44103(13) 0.0440(7) Uani 1 d .
H17A H 0.7239 0.7223 0.4248 0.053 Uiso 1 calc R
H17B H 0.7066 0.8236 0.4702 0.053 Uiso 1 calc R
C18 C 0.5640(3) 0.7615(3) 0.39141(12) 0.0341(5) Uani 1 d .
H18A H 0.5246 0.6854 0.3600 0.041 Uiso 1 calc R
H18B H 0.6112 0.8324 0.3743 0.041 Uiso 1 calc R
C19 C 0.3809(2) 0.5614(2) 0.08774(10) 0.0277(5) Uani 1 d .
H19 H 0.4302 0.5706 0.0568 0.033 Uiso 1 calc R
C20 C 0.2399(2) 0.4721(3) 0.05761(11) 0.0309(5) Uani 1 d .
H20A H 0.2376 0.3911 0.0392 0.037 Uiso 1 calc R
H20B H 0.1884 0.4569 0.0872 0.037 Uiso 1 calc R
C21 C 0.1806(3) 0.5284(3) 0.01076(12) 0.0353(6) Uani 1 d .
H21A H 0.2273 0.5358 -0.0207 0.042 Uiso 1 calc R
H21B H 0.0889 0.4715 -0.0070 0.042 Uiso 1 calc R
C22 C 0.1872(3) 0.6565(3) 0.03587(12) 0.0388(6) Uani 1 d .
H22A H 0.1506 0.6906 0.0039 0.047 Uiso 1 calc R
H22B H 0.1345 0.6485 0.0650 0.047 Uiso 1 calc R
C23 C 0.3261(3) 0.7451(3) 0.06497(12) 0.0367(6) Uani 1 d .
H23A H 0.3278 0.8261 0.0832 0.044 Uiso 1 calc R
H23B H 0.3764 0.7604 0.0349 0.044 Uiso 1 calc R
C24 C 0.3888(3) 0.6918(2) 0.11181(11) 0.0321(5) Uani 1 d .
H24A H 0.3453 0.6871 0.1443 0.039 Uiso 1 calc R
H24B H 0.4810 0.7490 0.1279 0.039 Uiso 1 calc R
C25 C 0.4294(2) 0.3405(2) 0.11091(10) 0.0272(5) Uani 1 d .
H25 H 0.3341 0.2932 0.1051 0.033 Uiso 1 calc R
C26 C 0.4945(2) 0.2735(2) 0.15072(11) 0.0290(5) Uani 1 d .
H26A H 0.5894 0.3106 0.1553 0.035 Uiso 1 calc R
H26B H 0.4778 0.2846 0.1901 0.035 Uiso 1 calc R
C27 C 0.4399(3) 0.1341(2) 0.12324(12) 0.0356(6) Uani 1 d .
H27A H 0.3473 0.0957 0.1234 0.043 Uiso 1 calc R
H27B H 0.4866 0.0932 0.1475 0.043 Uiso 1 calc R
C28 C 0.4526(3) 0.1105(3) 0.06004(12) 0.0387(6) Uani 1 d .
H28A H 0.5453 0.1359 0.0604 0.046 Uiso 1 calc R
H28B H 0.4074 0.0202 0.0428 0.046 Uiso 1 calc R
C29 C 0.3951(3) 0.1829(3) 0.02215(11) 0.0353(6) Uani 1 d .
H29A H 0.4114 0.1714 -0.0173 0.042 Uiso 1 calc R
H29B H 0.3001 0.1496 0.0173 0.042 Uiso 1 calc R
C30 C 0.4538(3) 0.3212(2) 0.04961(11) 0.0312(5) Uani 1 d .
H30A H 0.4145 0.3660 0.0244 0.037 Uiso 1 calc R
H30B H 0.5482 0.3558 0.0528 0.037 Uiso 1 calc R
C31 C 0.6393(2) 0.5930(2) 0.15642(11) 0.0296(5) Uani 1 d .
H31 H 0.6827 0.5367 0.1687 0.036 Uiso 1 calc R
C32 C 0.6995(3) 0.7100(3) 0.20458(12) 0.0335(5) Uani 1 d .
H32A H 0.6785 0.6883 0.2417 0.040 Uiso 1 calc R
H32B H 0.6624 0.7708 0.1937 0.040 Uiso 1 calc R
C33 C 0.8473(3) 0.7697(3) 0.21404(13) 0.0382(6) Uani 1 d .
H33A H 0.8838 0.8470 0.2446 0.046 Uiso 1 calc R
H33B H 0.8850 0.7114 0.2281 0.046 Uiso 1 calc R
C34 C 0.8842(3) 0.8008(3) 0.15763(13) 0.0390(6) Uani 1 d .
H34A H 0.8544 0.8657 0.1458 0.047 Uiso 1 calc R
H34B H 0.9797 0.8345 0.1644 0.047 Uiso 1 calc R
C35 C 0.8239(3) 0.6862(3) 0.10917(13) 0.0391(6) Uani 1 d .
H35A H 0.8601 0.6244 0.1195 0.047 Uiso 1 calc R
H35B H 0.8455 0.7092 0.0724 0.047 Uiso 1 calc R
C36 C 0.6769(3) 0.6279(3) 0.09950(12) 0.0336(5) Uani 1 d .
H36A H 0.6398 0.5520 0.0681 0.040 Uiso 1 calc R
H36B H 0.6401 0.6876 0.0866 0.040 Uiso 1 calc R
C37 C 0.2329(2) 0.7773(2) 0.22751(11) 0.0298(5) Uani 1 d .
C38 C 0.5387(2) 0.5032(2) 0.27132(11) 0.0286(5) Uani 1 d .
C39 C 0.0266(2) 0.4909(2) 0.29719(11) 0.0304(5) Uani 1 d .
C40 C 0.0874(3) 0.4066(2) 0.31605(11) 0.0312(5) Uani 1 d .
C41 C 0.2214(2) 0.4318(2) 0.32213(10) 0.0276(5) Uani 1 d .
C42 C 0.2699(3) 0.3489(2) 0.34637(11) 0.0309(5) Uani 1 d .
H42 H 0.3597 0.3665 0.3526 0.037 Uiso 1 calc R
C43 C 0.1903(3) 0.2437(3) 0.36116(13) 0.0387(6) Uani 1 d .
H43 H 0.2261 0.1909 0.3785 0.046 Uiso 1 calc R
C44 C 0.0572(3) 0.2133(3) 0.35092(15) 0.0443(7) Uani 1 d .
H44 H 0.0017 0.1378 0.3591 0.053 Uiso 1 calc R
C45 C 0.0077(3) 0.2938(3) 0.32891(14) 0.0407(6) Uani 1 d .
H45 H -0.0828 0.2731 0.3221 0.049 Uiso 1 calc R
C46 C -0.1148(3) 0.4566(3) 0.29313(14) 0.0409(6) Uani 1 d .
H46A H -0.1311 0.4486 0.3319 0.061 Uiso 1 calc GR
H46B H -0.1656 0.3771 0.2654 0.061 Uiso 1 calc GR
H46C H -0.1399 0.5219 0.2794 0.061 Uiso 1 calc GR
C47 C 0.1709(2) 0.2511(2) 0.19714(10) 0.0281(5) Uani 1 d .
C48 C 0.0724(2) 0.2973(2) 0.17602(11) 0.0291(5) Uani 1 d .
C49 C 0.0976(2) 0.4247(2) 0.17480(10) 0.0263(5) Uani 1 d .
C50 C -0.0065(2) 0.4565(3) 0.15170(11) 0.0306(5) Uani 1 d .
H50 H 0.0100 0.5409 0.1494 0.037 Uiso 1 calc R
C51 C -0.1310(3) 0.3686(3) 0.13246(12) 0.0364(6) Uani 1 d .
H51 H -0.1992 0.3929 0.1170 0.044 Uiso 1 calc R
C52 C -0.1586(3) 0.2450(3) 0.13524(13) 0.0406(6) Uani 1 d .
H52 H -0.2454 0.1847 0.1226 0.049 Uiso 1 calc R
C53 C -0.0586(3) 0.2102(3) 0.15667(12) 0.0361(6) Uani 1 d .
H53 H -0.0781 0.1251 0.1585 0.043 Uiso 1 calc R
C54 C 0.1323(3) 0.1160(2) 0.20032(12) 0.0364(6) Uani 1 d .
H54A H 0.2102 0.0994 0.2127 0.055 Uiso 1 calc GR
H54B H 0.0817 0.0641 0.1616 0.055 Uiso 1 calc GR
H54C H 0.0796 0.0961 0.2288 0.055 Uiso 1 calc GR
O8 O 0.0271(3) 0.5433(2) 0.44891(11) 0.0568(6) Uani 1 d .
C55 C -0.0888(4) 0.5354(4) 0.46686(18) 0.0604(9) Uani 1 d .
H55A H -0.1601 0.4539 0.4475 0.072 Uiso 1 calc R
H55B H -0.1150 0.6020 0.4544 0.072 Uiso 1 calc R
C56 C 0.0666(4) 0.4511(4) 0.46946(18) 0.0614(9) Uani 1 d .
H56A H 0.1474 0.4575 0.4582 0.074 Uiso 1 calc R
H56B H -0.0010 0.3673 0.4504 0.074 Uiso 1 calc R
O9 O 0.0824(2) 0.0802(2) 0.05337(10) 0.0490(5) Uani 1 d .
C57 C -0.0228(4) 0.1024(3) 0.02062(16) 0.0541(8) Uani 1 d .
H57A H -0.0003 0.1934 0.0263 0.065 Uiso 1 calc R
H57B H -0.1006 0.0641 0.0354 0.065 Uiso 1 calc R
C58 C 0.0521(4) -0.0503(3) 0.04206(16) 0.0583(9) Uani 1 d .
H58A H -0.0236 -0.0936 0.0574 0.070 Uiso 1 calc R
H58B H 0.1264 -0.0657 0.0633 0.070 Uiso 1 calc R
F1 F 0.5603(2) 0.93201(18) 0.22374(9) 0.0582(5) Uani 1 d .
F2 F 0.6930(2) 1.13632(17) 0.23361(10) 0.0560(5) Uani 1 d .
F3 F 0.7042(3) 0.9835(2) 0.16942(14) 0.0916(10) Uani 1 d .
F4 F 0.7710(3) 1.0001(3) 0.26827(19) 0.1345(17) Uani 1 d .
B1 B 0.6853(4) 1.0144(4) 0.2240(2) 0.0522(9) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 -8 0.0265 7.0062 0.0016 -8.0131 0.0644 -0.9733 0.3912
-7 0 6 0.0315 -7.0061 -0.0013 6.0111 0.0505 0.9218 -0.4412
1 7 -4 0.0263 1.0017 7.0067 -4.0033 0.4004 -0.1224 0.9619
1 -2 14 0.0768 1.0002 -2.0036 14.0126 -0.9253 0.2251 0.1554
-1 -7 -1 0.0315 -1.0015 -7.0060 -1.0016 -0.1133 -0.0064 -1.0869
-7 4 -1 0.0788 -7.0055 4.0031 -0.9950 0.5822 0.7931 -0.0578
-1 6 -10 0.0873 -0.9999 6.0065 -10.0079 0.8254 -0.0706 0.5032
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
P1 Ru1 Ru2 126.289(16) . .
O3 Ru1 Ru2 120.15(5) . .
O3 Ru1 P1 94.79(5) . .
O3 Ru1 O4 87.93(7) . .
O3 Ru1 O6 91.30(6) . .
O3 Ru1 O7 164.40(7) . .
O4 Ru1 Ru2 49.48(4) . .
O4 Ru1 P1 98.10(5) . .
O4 Ru1 O6 75.57(6) . .
O6 Ru1 Ru2 44.78(4) . .
O6 Ru1 P1 171.07(4) . .
O7 Ru1 Ru2 44.54(5) . .
O7 Ru1 P1 94.72(5) . .
O7 Ru1 O4 78.51(6) . .
O7 Ru1 O6 77.97(6) . .
C37 Ru1 Ru2 121.21(8) . .
C37 Ru1 P1 91.38(8) . .
C37 Ru1 O3 95.13(9) . .
C37 Ru1 O4 169.77(9) . .
C37 Ru1 O6 94.57(9) . .
C37 Ru1 O7 96.97(9) . .
P2 Ru2 Ru1 126.622(16) . .
O4 Ru2 Ru1 44.95(4) . .
O4 Ru2 P2 171.47(4) . .
O5 Ru2 Ru1 119.64(5) . .
O5 Ru2 P2 93.90(5) . .
O5 Ru2 O4 90.85(6) . .
O5 Ru2 O6 87.97(7) . .
O5 Ru2 O7 163.70(7) . .
O6 Ru2 Ru1 48.75(4) . .
O6 Ru2 P2 97.93(5) . .
O6 Ru2 O4 75.14(6) . .
O7 Ru2 Ru1 44.28(4) . .
O7 Ru2 P2 99.47(5) . .
O7 Ru2 O4 74.77(6) . .
O7 Ru2 O6 81.03(6) . .
C38 Ru2 Ru1 123.73(8) . .
C38 Ru2 P2 90.00(8) . .
C38 Ru2 O4 96.71(8) . .
C38 Ru2 O5 94.26(9) . .
C38 Ru2 O6 171.60(9) . .
C38 Ru2 O7 95.01(9) . .
C1 P1 Ru1 113.16(8) . .
C7 P1 Ru1 111.91(8) . .
C7 P1 C1 111.48(12) . .
C7 P1 C13 103.63(11) . .
C13 P1 Ru1 113.08(8) . .
C13 P1 C1 102.85(12) . .
C19 P2 Ru2 113.62(8) . .
C19 P2 C31 105.53(11) . .
C25 P2 Ru2 110.97(8) . .
C25 P2 C19 104.58(11) . .
C25 P2 C31 106.02(11) . .
C31 P2 Ru2 115.27(8) . .
C39 O3 Ru1 129.89(16) . .
Ru1 O4 Ru2 85.57(6) . .
C41 O4 Ru1 127.19(15) . .
C41 O4 Ru2 122.63(14) . .
C47 O5 Ru2 129.75(16) . .
Ru2 O6 Ru1 86.47(6) . .
C49 O6 Ru1 123.19(14) . .
C49 O6 Ru2 127.44(15) . .
Ru1 O7 Ru2 91.18(7) . .
P1 C1 H1 105.8 . .
C2 C1 P1 116.24(18) . .
C2 C1 H1 105.8 . .
C6 C1 P1 113.46(18) . .
C6 C1 H1 105.8 . .
C6 C1 C2 108.8(2) . .
C1 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C3 C2 C1 110.3(2) . .
C3 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C4 C3 C2 111.7(3) . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C5 C4 C3 111.2(3) . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.1(2) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C1 C6 C5 110.6(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
P1 C7 H7 104.7 . .
C8 C7 P1 115.37(17) . .
C8 C7 H7 104.7 . .
C12 C7 P1 116.64(18) . .
C12 C7 H7 104.7 . .
C12 C7 C8 109.4(2) . .
C7 C8 H8A 109.8 . .
C7 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C9 C8 C7 109.6(2) . .
C9 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
C8 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 111.5(2) . .
C10 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C11 C10 C9 111.3(2) . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C10 C11 C12 111.2(2) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C7 C12 H12A 109.7 . .
C7 C12 H12B 109.7 . .
C11 C12 C7 110.0(2) . .
C11 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
P1 C13 H13 106.4 . .
C14 C13 P1 115.10(19) . .
C14 C13 H13 106.4 . .
C14 C13 C18 111.1(2) . .
C18 C13 P1 110.80(17) . .
C18 C13 H13 106.4 . .
C13 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
C13 C14 C15 110.1(2) . .
H14A C14 H14B 108.2 . .
C15 C14 H14A 109.6 . .
C15 C14 H14B 109.6 . .
C14 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C16 C15 C14 111.6(2) . .
C16 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C15 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C17 C16 C15 111.4(3) . .
C17 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 C18 110.7(3) . .
H17A C17 H17B 108.1 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C13 C18 H18A 109.4 . .
C13 C18 H18B 109.4 . .
C17 C18 C13 111.1(2) . .
C17 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
P2 C19 H19 107.0 . .
C20 C19 P2 113.83(17) . .
C20 C19 H19 107.0 . .
C24 C19 P2 110.91(17) . .
C24 C19 H19 107.0 . .
C24 C19 C20 110.8(2) . .
C19 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C21 C20 C19 110.2(2) . .
C21 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
C20 C21 H21A 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C22 C21 C20 112.2(2) . .
C22 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C23 C22 C21 110.6(2) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C22 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C22 C23 C24 111.1(2) . .
H23A C23 H23B 108.0 . .
C24 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
C19 C24 H24A 109.1 . .
C19 C24 H24B 109.1 . .
C23 C24 C19 112.5(2) . .
C23 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
P2 C25 H25 105.1 . .
C26 C25 P2 113.90(16) . .
C26 C25 H25 105.1 . .
C30 C25 P2 116.91(17) . .
C30 C25 H25 105.1 . .
C30 C25 C26 109.4(2) . .
C25 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C27 C26 C25 109.7(2) . .
C27 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
C26 C27 H27A 109.1 . .
C26 C27 H27B 109.1 . .
C26 C27 C28 112.5(2) . .
H27A C27 H27B 107.8 . .
C28 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C27 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C29 C28 C27 111.4(2) . .
C29 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C28 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C30 C29 C28 111.2(2) . .
C30 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C25 C30 H30A 109.7 . .
C25 C30 H30B 109.7 . .
C29 C30 C25 110.0(2) . .
C29 C30 H30A 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
P2 C31 H31 106.2 . .
C32 C31 P2 115.37(17) . .
C32 C31 H31 106.2 . .
C32 C31 C36 108.7(2) . .
C36 C31 P2 113.52(17) . .
C36 C31 H31 106.2 . .
C31 C32 H32A 109.4 . .
C31 C32 H32B 109.4 . .
C31 C32 C33 111.0(2) . .
H32A C32 H32B 108.0 . .
C33 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C32 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C34 C33 C32 111.3(2) . .
C34 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C35 C34 C33 110.7(2) . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C34 C35 H35A 109.4 . .
C34 C35 H35B 109.4 . .
C34 C35 C36 111.0(2) . .
H35A C35 H35B 108.0 . .
C36 C35 H35A 109.4 . .
C36 C35 H35B 109.4 . .
C31 C36 H36A 109.4 . .
C31 C36 H36B 109.4 . .
C35 C36 C31 111.0(2) . .
C35 C36 H36A 109.4 . .
C35 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
O1 C37 Ru1 173.9(2) . .
O2 C38 Ru2 176.3(2) . .
O3 C39 C40 125.1(2) . .
O3 C39 C46 115.0(2) . .
C40 C39 C46 119.9(2) . .
C41 C40 C39 124.0(2) . .
C45 C40 C39 117.6(2) . .
C45 C40 C41 118.4(2) . .
O4 C41 C40 124.7(2) . .
O4 C41 C42 117.2(2) . .
C42 C41 C40 118.0(2) . .
C41 C42 H42 119.3 . .
C43 C42 C41 121.5(3) . .
C43 C42 H42 119.3 . .
C42 C43 H43 119.7 . .
C42 C43 C44 120.7(3) . .
C44 C43 H43 119.7 . .
C43 C44 H44 120.4 . .
C45 C44 C43 119.2(3) . .
C45 C44 H44 120.4 . .
C40 C45 H45 119.0 . .
C44 C45 C40 121.9(3) . .
C44 C45 H45 119.0 . .
C39 C46 H46A 109.5 . .
C39 C46 H46B 109.5 . .
C39 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O5 C47 C48 125.3(2) . .
O5 C47 C54 114.7(2) . .
C48 C47 C54 120.0(2) . .
C49 C48 C47 124.5(2) . .
C53 C48 C47 118.1(2) . .
C53 C48 C49 117.4(2) . .
O6 C49 C48 124.4(2) . .
O6 C49 C50 116.9(2) . .
C50 C49 C48 118.7(2) . .
C49 C50 H50 119.2 . .
C51 C50 C49 121.6(3) . .
C51 C50 H50 119.2 . .
C50 C51 H51 119.6 . .
C50 C51 C52 120.7(3) . .
C52 C51 H51 119.6 . .
C51 C52 H52 120.4 . .
C53 C52 C51 119.2(3) . .
C53 C52 H52 120.4 . .
C48 C53 H53 118.9 . .
C52 C53 C48 122.3(3) . .
C52 C53 H53 118.9 . .
C47 C54 H54A 109.5 . .
C47 C54 H54B 109.5 . .
C47 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 O8 C55 108.8(3) . .
O8 C55 H55A 109.5 . .
O8 C55 H55B 109.5 . .
O8 C55 C56 110.6(3) . 2_566
H55A C55 H55B 108.1 . .
C56 C55 H55A 109.5 2_566 .
C56 C55 H55B 109.5 2_566 .
O8 C56 C55 112.0(3) . 2_566
O8 C56 H56A 109.2 . .
O8 C56 H56B 109.2 . .
C55 C56 H56A 109.2 2_566 .
C55 C56 H56B 109.2 2_566 .
H56A C56 H56B 107.9 . .
C58 O9 C57 108.9(3) . .
O9 C57 H57A 109.4 . .
O9 C57 H57B 109.4 . .
O9 C57 C58 111.2(3) . 2
H57A C57 H57B 108.0 . .
C58 C57 H57A 109.4 2 .
C58 C57 H57B 109.4 2 .
O9 C58 C57 112.4(3) . 2
O9 C58 H58A 109.1 . .
O9 C58 H58B 109.1 . .
C57 C58 H58A 109.1 2 .
C57 C58 H58B 109.1 2 .
H58A C58 H58B 107.9 . .
F2 B1 F1 109.3(3) . .
F3 B1 F1 106.8(3) . .
F3 B1 F2 110.2(3) . .
F4 B1 F1 107.9(4) . .
F4 B1 F2 110.0(3) . .
F4 B1 F3 112.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru2 2.9484(2) .
Ru1 P1 2.2962(6) .
Ru1 O3 2.0492(17) .
Ru1 O4 2.0893(16) .
Ru1 O6 2.2210(16) .
Ru1 O7 2.0590(16) .
Ru1 C37 1.822(3) .
Ru2 P2 2.2989(6) .
Ru2 O4 2.2481(16) .
Ru2 O5 2.0490(17) .
Ru2 O6 2.0810(16) .
Ru2 O7 2.0685(16) .
Ru2 C38 1.820(3) .
P1 C1 1.863(3) .
P1 C7 1.853(3) .
P1 C13 1.854(2) .
P2 C19 1.857(2) .
P2 C25 1.853(2) .
P2 C31 1.862(3) .
O1 C37 1.161(3) .
O2 C38 1.156(3) .
O3 C39 1.253(3) .
O4 C41 1.329(3) .
O5 C47 1.252(3) .
O6 C49 1.331(3) .
C1 H1 1.0000 .
C1 C2 1.538(4) .
C1 C6 1.521(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.524(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.519(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.517(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.535(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 1.0000 .
C7 C8 1.547(3) .
C7 C12 1.530(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.538(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.525(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.523(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.528(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13 1.0000 .
C13 C14 1.524(4) .
C13 C18 1.544(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.530(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.514(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.514(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.531(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19 1.0000 .
C19 C20 1.539(3) .
C19 C24 1.537(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.529(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.523(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.516(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.524(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 1.0000 .
C25 C26 1.548(3) .
C25 C30 1.536(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.534(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.534(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.524(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.520(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31 1.0000 .
C31 C32 1.521(4) .
C31 C36 1.545(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.535(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.519(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.507(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.526(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C39 C40 1.468(4) .
C39 C46 1.499(4) .
C40 C41 1.427(4) .
C40 C45 1.413(4) .
C41 C42 1.410(3) .
C42 H42 0.9500 .
C42 C43 1.370(4) .
C43 H43 0.9500 .
C43 C44 1.397(4) .
C44 H44 0.9500 .
C44 C45 1.371(4) .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.454(4) .
C47 C54 1.499(3) .
C48 C49 1.423(4) .
C48 C53 1.420(4) .
C49 C50 1.409(3) .
C50 H50 0.9500 .
C50 C51 1.369(4) .
C51 H51 0.9500 .
C51 C52 1.381(4) .
C52 H52 0.9500 .
C52 C53 1.381(4) .
C53 H53 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O8 C55 1.444(4) .
O8 C56 1.418(5) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.460(5) 2_566
C56 C55 1.460(5) 2_566
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O9 C57 1.429(4) .
O9 C58 1.423(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.464(5) 2
C58 C57 1.464(5) 2
C58 H58A 0.9900 .
C58 H58B 0.9900 .
F1 B1 1.402(4) .
F2 B1 1.392(4) .
F3 B1 1.379(5) .
F4 B1 1.364(5) .
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
Ru1 Ru2 P2 C19 -24.71(9) .
Ru1 Ru2 P2 C25 -142.21(8) .
Ru1 Ru2 P2 C31 97.28(9) .
Ru1 Ru2 O4 C41 132.09(19) .
Ru1 Ru2 O5 C47 30.0(2) .
Ru1 Ru2 O6 C49 -130.1(2) .
Ru1 Ru2 C38 O2 33(4) .
Ru1 P1 C1 C2 -148.50(18) .
Ru1 P1 C1 C6 84.25(18) .
Ru1 P1 C7 C8 -55.1(2) .
Ru1 P1 C7 C12 174.44(16) .
Ru1 P1 C13 C14 -73.7(2) .
Ru1 P1 C13 C18 53.4(2) .
Ru1 O3 C39 C40 10.8(4) .
Ru1 O3 C39 C46 -169.87(18) .
Ru1 O4 C41 C40 1.5(3) .
Ru1 O4 C41 C42 -178.71(16) .
Ru1 O6 C49 C48 -114.1(2) .
Ru1 O6 C49 C50 66.4(3) .
Ru2 Ru1 P1 C1 88.31(9) .
Ru2 Ru1 P1 C7 -144.72(9) .
Ru2 Ru1 P1 C13 -28.13(10) .
Ru2 Ru1 O3 C39 27.7(2) .
Ru2 Ru1 O4 C41 -128.3(2) .
Ru2 Ru1 O6 C49 133.43(19) .
Ru2 Ru1 C37 O1 37(2) .
Ru2 P2 C19 C20 -72.14(18) .
Ru2 P2 C19 C24 53.66(19) .
Ru2 P2 C25 C26 -59.89(18) .
Ru2 P2 C25 C30 170.85(16) .
Ru2 P2 C31 C32 -33.2(2) .
Ru2 P2 C31 C36 -159.63(16) .
Ru2 O4 C41 C40 -110.3(2) .
Ru2 O4 C41 C42 69.5(3) .
Ru2 O5 C47 C48 10.5(4) .
Ru2 O5 C47 C54 -169.58(17) .
Ru2 O6 C49 C48 -0.1(3) .
Ru2 O6 C49 C50 -179.49(16) .
P1 Ru1 Ru2 P2 -115.15(3) .
P1 Ru1 Ru2 O4 66.57(6) .
P1 Ru1 Ru2 O5 123.48(6) .
P1 Ru1 Ru2 O6 179.89(6) .
P1 Ru1 Ru2 O7 -53.09(7) .
P1 Ru1 Ru2 C38 4.61(9) .
P1 Ru1 O3 C39 -109.7(2) .
P1 Ru1 O4 Ru2 -131.66(4) .
P1 Ru1 O4 C41 100.01(18) .
P1 Ru1 O6 Ru2 -0.6(3) .
P1 Ru1 O6 C49 132.8(3) .
P1 Ru1 O7 Ru2 139.71(5) .
P1 Ru1 C37 O1 172(2) .
P1 C1 C2 C3 171.3(2) .
P1 C1 C6 C5 -169.49(18) .
P1 C7 C8 C9 166.84(18) .
P1 C7 C12 C11 -166.64(19) .
P1 C13 C14 C15 -177.54(19) .
P1 C13 C18 C17 175.3(2) .
P2 Ru2 O4 Ru1 -9.4(3) .
P2 Ru2 O4 C41 122.7(3) .
P2 Ru2 O5 C47 -106.6(2) .
P2 Ru2 O6 Ru1 -132.76(4) .
P2 Ru2 O6 C49 97.18(18) .
P2 Ru2 O7 Ru1 134.04(5) .
P2 Ru2 C38 O2 169(4) .
P2 C19 C20 C21 179.85(17) .
P2 C19 C24 C23 178.43(18) .
P2 C25 C26 C27 168.61(17) .
P2 C25 C30 C29 -167.66(18) .
P2 C31 C32 C33 173.95(18) .
P2 C31 C36 C35 -172.30(18) .
O3 Ru1 Ru2 P2 121.74(6) .
O3 Ru1 Ru2 O4 -56.54(8) .
O3 Ru1 Ru2 O5 0.37(7) .
O3 Ru1 Ru2 O6 56.78(8) .
O3 Ru1 Ru2 O7 -176.20(9) .
O3 Ru1 Ru2 C38 -118.50(11) .
O3 Ru1 P1 C1 -138.31(10) .
O3 Ru1 P1 C7 -11.34(10) .
O3 Ru1 P1 C13 105.25(11) .
O3 Ru1 O4 Ru2 133.79(6) .
O3 Ru1 O4 C41 5.47(18) .
O3 Ru1 O6 Ru2 -133.65(6) .
O3 Ru1 O6 C49 -0.22(18) .
O3 Ru1 O7 Ru2 12.3(3) .
O3 Ru1 C37 O1 -93(2) .
O3 C39 C40 C41 0.3(4) .
O3 C39 C40 C45 -179.7(3) .
O4 Ru1 Ru2 P2 178.27(6) .
O4 Ru1 Ru2 O5 56.90(8) .
O4 Ru1 Ru2 O6 113.31(8) .
O4 Ru1 Ru2 O7 -119.66(9) .
O4 Ru1 Ru2 C38 -61.96(11) .
O4 Ru1 P1 C1 133.11(10) .
O4 Ru1 P1 C7 -99.92(10) .
O4 Ru1 P1 C13 16.66(11) .
O4 Ru1 O3 C39 -11.7(2) .
O4 Ru1 O6 Ru2 -46.12(6) .
O4 Ru1 O6 C49 87.30(18) .
O4 Ru1 O7 Ru2 42.38(6) .
O4 Ru1 C37 O1 14(3) .
O4 Ru2 P2 C19 -16.5(3) .
O4 Ru2 P2 C25 -134.0(3) .
O4 Ru2 P2 C31 105.5(3) .
O4 Ru2 O5 C47 66.3(2) .
O4 Ru2 O6 Ru1 42.16(5) .
O4 Ru2 O6 C49 -87.89(18) .
O4 Ru2 O7 Ru1 -39.51(6) .
O4 Ru2 C38 O2 -6(4) .
O4 C41 C42 C43 -176.7(2) .
O5 Ru2 P2 C19 107.24(10) .
O5 Ru2 P2 C25 -10.27(10) .
O5 Ru2 P2 C31 -130.78(10) .
O5 Ru2 O4 Ru1 -133.27(6) .
O5 Ru2 O4 C41 -1.18(18) .
O5 Ru2 O6 Ru1 133.58(6) .
O5 Ru2 O6 C49 3.52(18) .
O5 Ru2 O7 Ru1 -10.7(3) .
O5 Ru2 C38 O2 -97(4) .
O5 C47 C48 C49 -4.3(4) .
O5 C47 C48 C53 177.4(2) .
O6 Ru1 Ru2 P2 64.96(6) .
O6 Ru1 Ru2 O4 -113.31(8) .
O6 Ru1 Ru2 O5 -56.41(8) .
O6 Ru1 Ru2 O7 127.03(9) .
O6 Ru1 Ru2 C38 -175.28(11) .
O6 Ru1 P1 C1 88.8(3) .
O6 Ru1 P1 C7 -144.2(3) .
O6 Ru1 P1 C13 -27.6(3) .
O6 Ru1 O3 C39 63.8(2) .
O6 Ru1 O4 Ru2 41.91(5) .
O6 Ru1 O4 C41 -86.41(18) .
O6 Ru1 O7 Ru2 -35.10(6) .
O6 Ru1 C37 O1 -1(2) .
O6 Ru2 P2 C19 18.75(10) .
O6 Ru2 P2 C25 -98.76(10) .
O6 Ru2 P2 C31 140.73(10) .
O6 Ru2 O4 Ru1 -45.59(6) .
O6 Ru2 O4 C41 86.50(18) .
O6 Ru2 O5 C47 -8.8(2) .
O6 Ru2 O7 Ru1 37.42(6) .
O6 Ru2 C38 O2 8(4) .
O6 C49 C50 C51 -178.2(2) .
O7 Ru1 Ru2 P2 -62.07(7) .
O7 Ru1 Ru2 O4 119.66(9) .
O7 Ru1 Ru2 O5 176.56(8) .
O7 Ru1 Ru2 O6 -127.03(9) .
O7 Ru1 Ru2 C38 57.70(11) .
O7 Ru1 P1 C1 54.07(10) .
O7 Ru1 P1 C7 -178.96(10) .
O7 Ru1 P1 C13 -62.37(11) .
O7 Ru1 O3 C39 17.7(4) .
O7 Ru1 O4 Ru2 -38.46(6) .
O7 Ru1 O4 C41 -166.78(19) .
O7 Ru1 O6 Ru2 34.93(6) .
O7 Ru1 O6 C49 168.36(18) .
O7 Ru1 C37 O1 77(2) .
O7 Ru2 P2 C19 -63.41(10) .
O7 Ru2 P2 C25 179.08(9) .
O7 Ru2 P2 C31 58.57(10) .
O7 Ru2 O4 Ru1 38.96(6) .
O7 Ru2 O4 C41 171.05(18) .
O7 Ru2 O5 C47 38.6(4) .
O7 Ru2 O6 Ru1 -34.35(6) .
O7 Ru2 O6 C49 -164.41(19) .
O7 Ru2 C38 O2 70(4) .
C1 P1 C7 C8 72.8(2) .
C1 P1 C7 C12 -57.7(2) .
C1 P1 C13 C14 163.94(19) .
C1 P1 C13 C18 -69.0(2) .
C1 C2 C3 C4 57.0(3) .
C2 C1 C6 C5 59.5(3) .
C2 C3 C4 C5 -54.3(4) .
C3 C4 C5 C6 54.1(3) .
C4 C5 C6 C1 -57.6(3) .
C6 C1 C2 C3 -59.2(3) .
C7 P1 C1 C2 84.3(2) .
C7 P1 C1 C6 -42.9(2) .
C7 P1 C13 C14 47.7(2) .
C7 P1 C13 C18 174.82(19) .
C7 C8 C9 C10 56.7(3) .
C8 C7 C12 C11 60.1(3) .
C8 C9 C10 C11 -54.6(3) .
C9 C10 C11 C12 55.0(3) .
C10 C11 C12 C7 -58.1(3) .
C12 C7 C8 C9 -59.3(3) .
C13 P1 C1 C2 -26.2(2) .
C13 P1 C1 C6 -153.41(18) .
C13 P1 C7 C8 -177.23(19) .
C13 P1 C7 C12 52.3(2) .
C13 C14 C15 C16 -56.7(3) .
C14 C13 C18 C17 -55.5(3) .
C14 C15 C16 C17 57.3(3) .
C15 C16 C17 C18 -56.1(3) .
C16 C17 C18 C13 55.1(3) .
C18 C13 C14 C15 55.5(3) .
C19 P2 C25 C26 177.22(17) .
C19 P2 C25 C30 48.0(2) .
C19 P2 C31 C32 93.0(2) .
C19 P2 C31 C36 -33.4(2) .
C19 C20 C21 C22 -56.5(3) .
C20 C19 C24 C23 -54.1(3) .
C20 C21 C22 C23 57.3(3) .
C21 C22 C23 C24 -55.5(3) .
C22 C23 C24 C19 54.8(3) .
C24 C19 C20 C21 54.0(3) .
C25 P2 C19 C20 49.0(2) .
C25 P2 C19 C24 174.81(18) .
C25 P2 C31 C32 -156.39(18) .
C25 P2 C31 C36 77.2(2) .
C25 C26 C27 C28 54.7(3) .
C26 C25 C30 C29 61.0(3) .
C26 C27 C28 C29 -52.7(3) .
C27 C28 C29 C30 54.3(3) .
C28 C29 C30 C25 -59.0(3) .
C30 C25 C26 C27 -58.5(3) .
C31 P2 C19 C20 160.62(18) .
C31 P2 C19 C24 -73.6(2) .
C31 P2 C25 C26 65.96(19) .
C31 P2 C25 C30 -63.3(2) .
C31 C32 C33 C34 57.2(3) .
C32 C31 C36 C35 57.8(3) .
C32 C33 C34 C35 -55.9(3) .
C33 C34 C35 C36 56.4(3) .
C34 C35 C36 C31 -58.0(3) .
C36 C31 C32 C33 -57.2(3) .
C37 Ru1 Ru2 P2 3.52(9) .
C37 Ru1 Ru2 O4 -174.75(11) .
C37 Ru1 Ru2 O5 -117.85(11) .
C37 Ru1 Ru2 O6 -61.44(11) .
C37 Ru1 Ru2 O7 65.59(11) .
C37 Ru1 Ru2 C38 123.29(12) .
C37 Ru1 P1 C1 -43.04(12) .
C37 Ru1 P1 C7 83.93(12) .
C37 Ru1 P1 C13 -159.49(12) .
C37 Ru1 O3 C39 158.5(2) .
C37 Ru1 O4 Ru2 26.1(5) .
C37 Ru1 O4 C41 -102.2(5) .
C37 Ru1 O6 Ru2 131.10(9) .
C37 Ru1 O6 C49 -95.47(18) .
C37 Ru1 O7 Ru2 -128.31(9) .
C38 Ru2 P2 C19 -158.49(12) .
C38 Ru2 P2 C25 84.00(11) .
C38 Ru2 P2 C31 -36.51(12) .
C38 Ru2 O4 Ru1 132.34(9) .
C38 Ru2 O4 C41 -95.57(19) .
C38 Ru2 O5 C47 163.1(2) .
C38 Ru2 O6 Ru1 28.0(6) .
C38 Ru2 O6 C49 -102.1(6) .
C38 Ru2 O7 Ru1 -135.12(9) .
C39 C40 C41 O4 -6.6(4) .
C39 C40 C41 C42 173.6(2) .
C39 C40 C45 C44 -175.2(3) .
C40 C41 C42 C43 3.2(4) .
C41 C40 C45 C44 4.8(4) .
C41 C42 C43 C44 1.9(4) .
C42 C43 C44 C45 -3.7(5) .
C43 C44 C45 C40 0.2(5) .
C45 C40 C41 O4 173.4(2) .
C45 C40 C41 C42 -6.4(4) .
C46 C39 C40 C41 -179.0(2) .
C46 C39 C40 C45 1.0(4) .
C47 C48 C49 O6 -1.1(4) .
C47 C48 C49 C50 178.3(2) .
C47 C48 C53 C52 -179.2(3) .
C48 C49 C50 C51 2.3(4) .
C49 C48 C53 C52 2.4(4) .
C49 C50 C51 C52 0.1(4) .
C50 C51 C52 C53 -1.2(4) .
C51 C52 C53 C48 -0.1(4) .
C53 C48 C49 O6 177.1(2) .
C53 C48 C49 C50 -3.4(3) .
C54 C47 C48 C49 175.8(2) .
C54 C47 C48 C53 -2.5(4) .
C55 O8 C56 C55 -57.4(5) 2_566
C56 O8 C55 C56 56.5(5) 2_566
C57 O9 C58 C57 56.3(4) 2
C58 O9 C57 C58 -55.6(4) 2
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5756 42945 11353
2 0.4244 43047 11353
