#------------------------------------------------------------------------------
#$Date: 2015-09-04 21:07:03 +0300 (Fri, 04 Sep 2015) $
#$Revision: 154257 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124361.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_4124361
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 H81 O6 P2 Ru2, B F4, 0.78(C1 H2 Cl2)'
_chemical_formula_sum            'C54.78 H82.57 B Cl1.57 F4 O6 P2 Ru2'
_chemical_formula_weight         1243.55
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1132(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8500(4)
_cell_length_b                   17.9759(3)
_cell_length_c                   16.6953(3)
_cell_measurement_reflns_used    16594
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1800
_cell_measurement_theta_min      3.1120
_cell_volume                     5693.49(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0076497000
_diffrn_orient_matrix_UB_12      -0.0351813000
_diffrn_orient_matrix_UB_13      -0.0144855000
_diffrn_orient_matrix_UB_21      -0.0342935000
_diffrn_orient_matrix_UB_22      -0.0125731000
_diffrn_orient_matrix_UB_23      -0.0018336000
_diffrn_orient_matrix_UB_31      -0.0128043000
_diffrn_orient_matrix_UB_32      0.0126768000
_diffrn_orient_matrix_UB_33      -0.0419878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32469
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.777
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2579
_exptl_crystal_size_max          0.6545
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.0667
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+12.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6206
_reflns_number_total             7101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06097_si_004.cif
_cod_data_source_block           yi2r
_cod_original_cell_volume        5693.49(17)
_cod_database_code               4124361
_chemical_oxdiff_formula         'Ru B F4 C27 O3 H42 P'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 B1-F1 = B1-F2 = B1-F3 = B1-F4
 1.30896 with sigma of 0.02
 C1S-Cl1 = C1S-Cl2 = C2S-Cl3 = C2S-Cl4
 1.74271 with sigma of 0.02
3. Rigid bond restraints
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1S, Cl1, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2S, Cl3, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1S) = Uanis(C2S)
5. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=FVAR(4)
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) B1(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C15(H15), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C2S(H2SA,H2SB), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.467743(9) 0.649655(9) 0.310128(10) 0.01562(6) Uani 1 1 d . . . .
H H 0.5000 0.5850(19) 0.2500 0.020(9) Uiso 1 2 d . . S T
P1 P 0.36575(3) 0.58341(3) 0.30186(3) 0.01572(11) Uani 1 1 d . . . .
O1 O 0.43620(8) 0.70818(8) 0.19795(9) 0.0189(3) Uani 1 1 d . . . .
O2 O 0.43058(8) 0.73773(9) 0.36472(10) 0.0225(3) Uani 1 1 d . . . .
O3 O 0.54001(9) 0.56219(10) 0.46347(10) 0.0278(4) Uani 1 1 d . . . .
C1 C 0.42353(11) 0.78135(12) 0.18873(14) 0.0220(5) Uani 1 1 d . . . .
C2 C 0.41107(12) 0.82738(13) 0.25219(16) 0.0250(5) Uani 1 1 d . . . .
C3 C 0.39845(13) 0.90414(14) 0.23401(18) 0.0328(6) Uani 1 1 d . . . .
H3 H 0.3897 0.9357 0.2755 0.039 Uiso 1 1 calc . . R .
C4 C 0.39846(14) 0.93426(14) 0.15882(19) 0.0375(7) Uani 1 1 d . . . .
H4 H 0.3903 0.9860 0.1487 0.045 Uiso 1 1 calc . . R .
C5 C 0.41050(13) 0.88856(15) 0.09745(17) 0.0345(6) Uani 1 1 d . . . .
H5 H 0.4112 0.9094 0.0454 0.041 Uiso 1 1 calc . . R .
C6 C 0.42148(12) 0.81313(14) 0.11117(15) 0.0266(5) Uani 1 1 d . . . .
H6 H 0.4277 0.7824 0.0676 0.032 Uiso 1 1 calc . . R .
C7 C 0.41336(12) 0.80170(13) 0.33601(16) 0.0261(5) Uani 1 1 d . . . .
C8 C 0.39496(16) 0.85462(15) 0.3963(2) 0.0393(7) Uani 1 1 d . . . .
H8A H 0.3946 0.8277 0.4472 0.059 Uiso 1 1 calc . . GR .
H8B H 0.3483 0.8760 0.3701 0.059 Uiso 1 1 calc . . GR .
H8C H 0.4301 0.8945 0.4109 0.059 Uiso 1 1 calc . . GR .
C9 C 0.29830(11) 0.59218(12) 0.19908(12) 0.0168(4) Uani 1 1 d . . . .
H9 H 0.2584 0.5581 0.1989 0.020 Uiso 1 1 calc . . R .
C10 C 0.26869(11) 0.67175(12) 0.18321(13) 0.0188(4) Uani 1 1 d . . . .
H10A H 0.2422 0.6834 0.2235 0.023 Uiso 1 1 calc . . R .
H10B H 0.3082 0.7075 0.1925 0.023 Uiso 1 1 calc . . R .
C11 C 0.22000(12) 0.68026(13) 0.09390(13) 0.0217(5) Uani 1 1 d . . . .
H11A H 0.1778 0.6486 0.0866 0.026 Uiso 1 1 calc . . R .
H11B H 0.2042 0.7326 0.0844 0.026 Uiso 1 1 calc . . R .
C12 C 0.25736(12) 0.65807(12) 0.02967(13) 0.0216(5) Uani 1 1 d . . . .
H12A H 0.2252 0.6651 -0.0276 0.026 Uiso 1 1 calc . . R .
H12B H 0.2992 0.6901 0.0361 0.026 Uiso 1 1 calc . . R .
C13 C 0.28014(12) 0.57703(12) 0.04229(13) 0.0210(4) Uani 1 1 d . . . .
H13A H 0.3040 0.5627 0.0002 0.025 Uiso 1 1 calc . . R .
H13B H 0.2382 0.5449 0.0343 0.025 Uiso 1 1 calc . . R .
C14 C 0.33027(11) 0.56579(12) 0.13035(12) 0.0182(4) Uani 1 1 d . . . .
H14A H 0.3744 0.5936 0.1356 0.022 Uiso 1 1 calc . . R .
H14B H 0.3423 0.5124 0.1388 0.022 Uiso 1 1 calc . . R .
C15 C 0.37385(11) 0.48180(12) 0.32456(13) 0.0189(4) Uani 1 1 d . . . .
H15 H 0.3840 0.4768 0.3866 0.023 Uiso 1 1 calc . . R .
C16 C 0.43522(12) 0.44296(12) 0.30234(14) 0.0220(5) Uani 1 1 d . . . .
H16A H 0.4269 0.4447 0.2409 0.026 Uiso 1 1 calc . . R .
H16B H 0.4797 0.4698 0.3293 0.026 Uiso 1 1 calc . . R .
C17 C 0.44230(13) 0.36191(13) 0.33161(15) 0.0256(5) Uani 1 1 d . . . .
H17A H 0.4804 0.3378 0.3138 0.031 Uiso 1 1 calc . . R .
H17B H 0.4558 0.3606 0.3936 0.031 Uiso 1 1 calc . . R .
C18 C 0.37415(13) 0.31801(13) 0.29641(15) 0.0272(5) Uani 1 1 d . . . .
H18A H 0.3638 0.3131 0.2349 0.033 Uiso 1 1 calc . . R .
H18B H 0.3798 0.2674 0.3209 0.033 Uiso 1 1 calc . . R .
C19 C 0.31306(13) 0.35732(13) 0.31667(16) 0.0261(5) Uani 1 1 d . . . .
H19A H 0.3211 0.3569 0.3781 0.031 Uiso 1 1 calc . . R .
H19B H 0.2688 0.3300 0.2903 0.031 Uiso 1 1 calc . . R .
C20 C 0.30532(12) 0.43772(12) 0.28527(14) 0.0220(5) Uani 1 1 d . . . .
H20A H 0.2657 0.4618 0.3001 0.026 Uiso 1 1 calc . . R .
H20B H 0.2944 0.4382 0.2235 0.026 Uiso 1 1 calc . . R .
C21 C 0.32413(11) 0.62221(12) 0.37889(13) 0.0188(4) Uani 1 1 d . . . .
H21 H 0.3160 0.6761 0.3644 0.023 Uiso 1 1 calc . . R .
C22 C 0.37336(12) 0.62036(13) 0.46927(13) 0.0229(5) Uani 1 1 d . . . .
H22A H 0.3807 0.5682 0.4889 0.028 Uiso 1 1 calc . . R .
H22B H 0.4198 0.6415 0.4708 0.028 Uiso 1 1 calc . . R .
C23 C 0.34184(13) 0.66493(14) 0.52736(14) 0.0251(5) Uani 1 1 d . . . .
H23A H 0.3730 0.6606 0.5856 0.030 Uiso 1 1 calc . . R .
H23B H 0.3397 0.7181 0.5113 0.030 Uiso 1 1 calc . . R .
C24 C 0.26833(14) 0.63846(14) 0.52401(15) 0.0280(5) Uani 1 1 d . . . .
H24A H 0.2482 0.6722 0.5578 0.034 Uiso 1 1 calc . . R .
H24B H 0.2714 0.5881 0.5487 0.034 Uiso 1 1 calc . . R .
C25 C 0.21975(13) 0.63643(14) 0.43406(15) 0.0272(5) Uani 1 1 d . . . .
H25A H 0.2111 0.6879 0.4123 0.033 Uiso 1 1 calc . . R .
H25B H 0.1739 0.6146 0.4336 0.033 Uiso 1 1 calc . . R .
C26 C 0.25168(12) 0.59062(13) 0.37656(14) 0.0223(5) Uani 1 1 d . . . .
H26A H 0.2568 0.5381 0.3953 0.027 Uiso 1 1 calc . . R .
H26B H 0.2199 0.5921 0.3184 0.027 Uiso 1 1 calc . . R .
C27 C 0.51062(12) 0.59616(13) 0.40463(13) 0.0206(4) Uani 1 1 d . . . .
F1 F 0.0787(8) 0.5637(7) 0.1629(10) 0.163(5) Uani 0.50 1 d A -1 D U
F2 F 0.0440(2) 0.6475(2) 0.0694(3) 0.0656(12) Uani 0.50 1 d A -1 D U
F3 F -0.0309(5) 0.5902(4) 0.1201(8) 0.177(4) Uani 0.50 1 d A -1 D U
F4 F 0.0257(4) 0.5259(3) 0.0504(6) 0.148(3) Uani 0.50 1 d A -1 D U
B1 B 0.0327(6) 0.5818(6) 0.1058(7) 0.066(3) Uani 0.50 1 d A -1 D U
Cl3 Cl -0.0190(5) 0.6855(4) 0.1085(10) 0.105(6) Uani 0.157(6) 1 d B -3 D U
Cl4 Cl 0.0885(6) 0.6162(12) 0.2300(17) 0.191(12) Uani 0.157(6) 1 d B -3 D U
C2S C 0.0253(16) 0.5973(15) 0.133(2) 0.103(6) Uani 0.157(6) 1 d B -3 D U
H2SA H -0.0077 0.5577 0.1390 0.123 Uiso 0.157(6) 1 calc B -3 R .
H2SB H 0.0479 0.5825 0.0903 0.123 Uiso 0.157(6) 1 calc B -3 R .
Cl1 Cl -0.0355(4) 0.6825(4) 0.1743(9) 0.124(4) Uani 0.235(6) 1 d C -2 D U
Cl2 Cl 0.0882(4) 0.5868(4) 0.1708(5) 0.0658(19) Uani 0.235(6) 1 d C -2 D U
C1S C 0.0190(9) 0.6063(11) 0.2057(17) 0.103(6) Uani 0.235(6) 1 d C -2 D U
H1SA H 0.0377 0.6095 0.2675 0.123 Uiso 0.235(6) 1 calc C -2 R .
H1SB H -0.0120 0.5620 0.1934 0.123 Uiso 0.235(6) 1 calc C -2 R .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_
_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
-18 -19 0 0.0393 -18.0002 -19.0000 0.0001 0.5307 0.8562 -0.0104
18 19 0 0.0273 18.0002 19.0000 -0.0001 -0.5307 -0.8562 0.0104
-18 19 1 0.0293 -17.9998 19.0000 0.9997 -0.8206 0.3766 0.4294
18 -19 -1 0.0443 17.9998 -19.0000 -0.9997 0.8206 -0.3766 -0.4294
-6 -2 23 0.3239 -5.9998 -2.0000 23.0000 -0.3087 0.1887 -0.9142
6 2 -23 0.3239 5.9998 2.0000 -23.0000 0.3087 -0.1887 0.9142
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
Ru1 Ru1 H 40.9(8) 2_655 .
P1 Ru1 Ru1 123.844(15) . 2_655
P1 Ru1 H 94.8(6) . .
O1 Ru1 Ru1 49.09(4) 2_655 2_655
O1 Ru1 Ru1 53.73(4) . 2_655
O1 Ru1 H 83.4(6) . .
O1 Ru1 H 79.4(7) 2_655 .
O1 Ru1 P1 100.38(4) . .
O1 Ru1 P1 172.91(4) 2_655 .
O1 Ru1 O1 75.00(7) . 2_655
O2 Ru1 Ru1 129.87(4) . 2_655
O2 Ru1 H 170.3(8) . .
O2 Ru1 P1 90.06(5) . .
O2 Ru1 O1 95.06(6) . 2_655
O2 Ru1 O1 87.57(6) . .
C27 Ru1 Ru1 116.26(7) . 2_655
C27 Ru1 H 89.4(6) . .
C27 Ru1 P1 87.59(7) . .
C27 Ru1 O1 96.42(8) . 2_655
C27 Ru1 O1 169.66(8) . .
C27 Ru1 O2 99.09(8) . .
C9 P1 Ru1 113.16(7) . .
C9 P1 C15 105.57(10) . .
C9 P1 C21 105.24(10) . .
C15 P1 Ru1 118.04(7) . .
C21 P1 Ru1 108.94(7) . .
C21 P1 C15 104.88(10) . .
Ru1 O1 Ru1 77.17(5) . 2_655
C1 O1 Ru1 126.50(13) . 2_655
C1 O1 Ru1 126.69(14) . .
C7 O2 Ru1 128.75(16) . .
O1 C1 C2 123.6(2) . .
O1 C1 C6 117.3(2) . .
C6 C1 C2 119.1(2) . .
C1 C2 C7 124.5(2) . .
C3 C2 C1 117.7(2) . .
C3 C2 C7 117.8(2) . .
C2 C3 H3 118.9 . .
C4 C3 C2 122.3(3) . .
C4 C3 H3 118.9 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.3(2) . .
C5 C4 H4 120.3 . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5 119.6 . .
C1 C6 H6 119.6 . .
C5 C6 C1 120.8(2) . .
C5 C6 H6 119.6 . .
O2 C7 C2 125.7(2) . .
O2 C7 C8 114.6(2) . .
C2 C7 C8 119.7(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
P1 C9 H9 107.9 . .
C10 C9 P1 112.02(14) . .
C10 C9 H9 107.9 . .
C10 C9 C14 112.21(17) . .
C14 C9 P1 108.72(14) . .
C14 C9 H9 107.9 . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C11 C10 C9 111.16(17) . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C12 C11 C10 111.18(18) . .
C12 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C11 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C13 C12 C11 109.82(18) . .
C13 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C12 C13 H13A 109.6 . .
C12 C13 H13B 109.6 . .
C12 C13 C14 110.05(17) . .
H13A C13 H13B 108.2 . .
C14 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
C9 C14 H14A 109.1 . .
C9 C14 H14B 109.1 . .
C13 C14 C9 112.45(17) . .
C13 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
P1 C15 H15 106.1 . .
C16 C15 P1 114.97(15) . .
C16 C15 H15 106.1 . .
C16 C15 C20 108.99(18) . .
C20 C15 P1 113.84(15) . .
C20 C15 H15 106.1 . .
C15 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C17 C16 C15 111.06(18) . .
C17 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C16 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C18 C17 C16 112.43(19) . .
C18 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C17 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C19 C18 C17 110.3(2) . .
C19 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
C18 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
C18 C19 C20 111.60(19) . .
H19A C19 H19B 108.0 . .
C20 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
C19 C20 C15 110.62(19) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
P1 C21 H21 105.6 . .
C22 C21 P1 112.81(15) . .
C22 C21 H21 105.6 . .
C26 C21 P1 116.60(15) . .
C26 C21 H21 105.6 . .
C26 C21 C22 109.67(18) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C23 C22 C21 110.55(19) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C22 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C24 C23 C22 112.4(2) . .
C24 C23 H23A 109.1 . .
C24 C23 H23B 109.1 . .
C23 C24 H24A 109.3 . .
C23 C24 H24B 109.3 . .
C23 C24 C25 111.40(19) . .
H24A C24 H24B 108.0 . .
C25 C24 H24A 109.3 . .
C25 C24 H24B 109.3 . .
C24 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C24 C25 C26 111.7(2) . .
H25A C25 H25B 107.9 . .
C26 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
C21 C26 C25 109.97(19) . .
C21 C26 H26A 109.7 . .
C21 C26 H26B 109.7 . .
C25 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
O3 C27 Ru1 177.43(19) . .
F1 B1 F2 114.4(11) . .
F1 B1 F3 115.9(12) . .
F1 B1 F4 104.6(11) . .
F3 B1 F2 105.2(7) . .
F4 B1 F2 109.5(8) . .
F4 B1 F3 106.9(10) . .
Cl3 C2S H2SA 111.3 . .
Cl3 C2S H2SB 111.3 . .
Cl4 C2S Cl3 102.1(16) . .
Cl4 C2S H2SA 111.3 . .
Cl4 C2S H2SB 111.3 . .
H2SA C2S H2SB 109.2 . .
Cl1 C1S H1SA 106.3 . .
Cl1 C1S H1SB 106.3 . .
Cl2 C1S Cl1 124.2(11) . .
Cl2 C1S H1SA 106.3 . .
Cl2 C1S H1SB 106.3 . .
H1SA C1S H1SB 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru1 2.6802(3) 2_655
Ru1 H 1.77(2) .
Ru1 P1 2.3177(6) .
Ru1 O1 2.0775(14) .
Ru1 O1 2.2163(15) 2_655
Ru1 O2 2.0682(15) .
Ru1 C27 1.830(2) .
P1 C9 1.847(2) .
P1 C15 1.863(2) .
P1 C21 1.857(2) .
O1 Ru1 2.2163(15) 2_655
O1 C1 1.340(3) .
O2 C7 1.254(3) .
O3 C27 1.158(3) .
C1 C2 1.422(3) .
C1 C6 1.405(3) .
C2 C3 1.419(3) .
C2 C7 1.461(4) .
C3 H3 0.9500 .
C3 C4 1.367(4) .
C4 H4 0.9500 .
C4 C5 1.388(4) .
C5 H5 0.9500 .
C5 C6 1.382(3) .
C6 H6 0.9500 .
C7 C8 1.506(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9 1.0000 .
C9 C10 1.539(3) .
C9 C14 1.540(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.527(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.526(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.521(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.527(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15 1.0000 .
C15 C16 1.541(3) .
C15 C20 1.544(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.530(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.527(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.525(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.530(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21 1.0000 .
C21 C22 1.538(3) .
C21 C26 1.536(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.527(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.520(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.528(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.536(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
F1 B1 1.156(14) .
F2 B1 1.377(10) .
F3 B1 1.359(10) .
F4 B1 1.344(12) .
Cl3 C2S 1.80(2) .
Cl4 C2S 1.76(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
Cl1 C1S 1.728(14) .
Cl2 C1S 1.679(16) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
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
Ru1 Ru1 P1 C9 -45.05(8) 2_655 .
Ru1 Ru1 P1 C15 78.91(8) 2_655 .
Ru1 Ru1 P1 C21 -161.73(7) 2_655 .
Ru1 Ru1 O1 C1 -126.24(18) 2_655 .
Ru1 Ru1 O2 C7 23.0(2) 2_655 .
Ru1 Ru1 C27 O3 14(5) 2_655 .
Ru1 P1 C9 C10 -67.08(16) . .
Ru1 P1 C9 C14 57.51(15) . .
Ru1 P1 C15 C16 -30.42(18) . .
Ru1 P1 C15 C20 -157.16(13) . .
Ru1 P1 C21 C22 -57.78(17) . .
Ru1 P1 C21 C26 173.98(14) . .
Ru1 O1 C1 C2 -119.9(2) 2_655 .
Ru1 O1 C1 C2 -17.9(3) . .
Ru1 O1 C1 C6 61.2(2) 2_655 .
Ru1 O1 C1 C6 163.15(15) . .
Ru1 O2 C7 C2 4.7(3) . .
Ru1 O2 C7 C8 -174.42(17) . .
P1 Ru1 O1 Ru1 -124.60(3) . 2_655
P1 Ru1 O1 C1 109.16(16) . .
P1 Ru1 O2 C7 -113.63(19) . .
P1 Ru1 C27 O3 141(5) . .
P1 C9 C10 C11 172.90(15) . .
P1 C9 C14 C13 -175.28(15) . .
P1 C15 C16 C17 174.02(15) . .
P1 C15 C20 C19 -172.03(15) . .
P1 C21 C22 C23 169.97(16) . .
P1 C21 C26 C25 -171.31(16) . .
O1 Ru1 P1 C9 -40.8(3) 2_655 .
O1 Ru1 P1 C9 7.99(9) . .
O1 Ru1 P1 C15 83.2(3) 2_655 .
O1 Ru1 P1 C15 131.95(9) . .
O1 Ru1 P1 C21 -157.5(3) 2_655 .
O1 Ru1 P1 C21 -108.69(8) . .
O1 Ru1 O1 Ru1 49.89(6) 2_655 2_655
O1 Ru1 O1 C1 -76.35(15) 2_655 .
O1 Ru1 O2 C7 61.46(19) 2_655 .
O1 Ru1 O2 C7 -13.24(19) . .
O1 Ru1 C27 O3 -33(5) 2_655 .
O1 Ru1 C27 O3 0(5) . .
O1 C1 C2 C3 179.9(2) . .
O1 C1 C2 C7 2.7(4) . .
O1 C1 C6 C5 -178.3(2) . .
O2 Ru1 P1 C9 95.54(9) . .
O2 Ru1 P1 C15 -140.51(9) . .
O2 Ru1 P1 C21 -21.15(8) . .
O2 Ru1 O1 Ru1 145.79(5) . 2_655
O2 Ru1 O1 C1 19.55(17) . .
O2 Ru1 C27 O3 -129(5) . .
C1 C2 C3 C4 -0.4(4) . .
C1 C2 C7 O2 4.6(4) . .
C1 C2 C7 C8 -176.3(2) . .
C2 C1 C6 C5 2.7(3) . .
C2 C3 C4 C5 0.6(4) . .
C3 C2 C7 O2 -172.6(2) . .
C3 C2 C7 C8 6.4(3) . .
C3 C4 C5 C6 0.9(4) . .
C4 C5 C6 C1 -2.5(4) . .
C6 C1 C2 C3 -1.2(3) . .
C6 C1 C2 C7 -178.5(2) . .
C7 C2 C3 C4 177.0(2) . .
C9 P1 C15 C16 97.24(17) . .
C9 P1 C15 C20 -29.51(18) . .
C9 P1 C21 C22 -179.41(16) . .
C9 P1 C21 C26 52.35(18) . .
C9 C10 C11 C12 -55.5(2) . .
C10 C9 C14 C13 -50.8(2) . .
C10 C11 C12 C13 60.6(2) . .
C11 C12 C13 C14 -59.8(2) . .
C12 C13 C14 C9 55.4(2) . .
C14 C9 C10 C11 50.3(2) . .
C15 P1 C9 C10 162.39(15) . .
C15 P1 C9 C14 -73.03(16) . .
C15 P1 C21 C22 69.48(18) . .
C15 P1 C21 C26 -58.76(18) . .
C15 C16 C17 C18 55.9(3) . .
C16 C15 C20 C19 58.2(2) . .
C16 C17 C18 C19 -54.2(3) . .
C17 C18 C19 C20 55.3(3) . .
C18 C19 C20 C15 -58.4(3) . .
C20 C15 C16 C17 -56.8(2) . .
C21 P1 C9 C10 51.77(17) . .
C21 P1 C9 C14 176.36(14) . .
C21 P1 C15 C16 -151.89(16) . .
C21 P1 C15 C20 81.36(17) . .
C21 C22 C23 C24 55.6(3) . .
C22 C21 C26 C25 58.9(2) . .
C22 C23 C24 C25 -53.0(3) . .
C23 C24 C25 C26 53.7(3) . .
C24 C25 C26 C21 -57.0(3) . .
C26 C21 C22 C23 -58.3(2) . .
C27 Ru1 P1 C9 -165.37(10) . .
C27 Ru1 P1 C15 -41.41(10) . .
C27 Ru1 P1 C21 77.95(10) . .
C27 Ru1 O1 Ru1 15.3(5) . 2_655
C27 Ru1 O1 C1 -110.9(5) . .
C27 Ru1 O2 C7 158.80(19) . .
