#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:00:11 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704361.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_7704361
loop_
_publ_author_name
'Wiedmaier, Nicholas R.'
'Speth, Hansjörg'
'Leistikow, Georg'
'Eichele, Klaus'
'Schubert, Hartmut'
'Mayer, Hermann A.'
'Wesemann, Lars'
_publ_section_title
;
 Conformation controlled stepwise hydride shuffling from the metal to the
 ligand backbone.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7218
_journal_page_last               7227
_journal_paper_doi               10.1039/d0dt01431a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H51 B Cl2 F4 O2 P2 Ru'
_chemical_formula_weight         788.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9110(3)
_cell_length_b                   12.8598(3)
_cell_length_c                   23.6570(5)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.35
_cell_volume                     3580.62(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            140096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.167
_diffrn_reflns_theta_min         1.730
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0360
_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)+(0.0109P)²+6.8167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9212
_reflns_number_total             9631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01431a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704358--7704361.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704361
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27724(2) 0.66654(2) 0.38787(2) 0.01280(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35449(8) 0.12635(6) 0.34106(3) 0.04326(18) Uani 1 1 d . . . . .
Cl2 Cl 0.20248(6) 0.20258(5) 0.24065(3) 0.03469(14) Uani 1 1 d . . . . .
P1 P 0.19325(5) 0.75522(4) 0.46001(2) 0.01982(12) Uani 1 1 d . . . . .
P2 P 0.30659(5) 0.54376(4) 0.31601(2) 0.01636(11) Uani 1 1 d . . . . .
C1 C 0.40604(19) 0.63188(17) 0.43563(9) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.48704(15) 0.60904(15) 0.46566(7) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.19488(18) 0.53370(16) 0.42070(9) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.07772(19) 0.84650(17) 0.42827(10) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.1260(2) 0.95116(18) 0.41289(11) 0.0241(5) Uani 1 1 d . . . . .
H7A H 0.183932 0.939648 0.388258 0.036 Uiso 1 1 calc R U . . .
H7B H 0.064756 0.994116 0.392608 0.036 Uiso 1 1 calc R U . . .
H7C H 0.160366 0.986782 0.447935 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0131(2) 0.86351(19) 0.46687(12) 0.0265(5) Uani 1 1 d . . . . .
H8A H -0.043650 0.796139 0.476530 0.040 Uiso 1 1 calc R U . . .
H8B H 0.020923 0.898956 0.502026 0.040 Uiso 1 1 calc R U . . .
H8C H -0.074688 0.906290 0.446699 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0183(2) 0.7969(2) 0.37232(12) 0.0362(6) Uani 1 1 d . . . . .
H9A H -0.013647 0.729413 0.380756 0.054 Uiso 1 1 calc R U . . .
H9B H -0.042781 0.842657 0.354491 0.054 Uiso 1 1 calc R U . . .
H9C H 0.073638 0.786891 0.346103 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2885(2) 0.8172(2) 0.52117(10) 0.0292(6) Uani 1 1 d . . . . .
C11 C 0.2247(2) 0.8872(2) 0.55824(10) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.165409 0.846706 0.572680 0.046 Uiso 1 1 calc R U . . .
H11B H 0.278148 0.914216 0.590536 0.046 Uiso 1 1 calc R U . . .
H11C H 0.189791 0.945354 0.535151 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3809(2) 0.8801(2) 0.49862(11) 0.0337(6) Uani 1 1 d . . . . .
H12A H 0.421465 0.835360 0.474990 0.051 Uiso 1 1 calc R U . . .
H12B H 0.346055 0.938253 0.475500 0.051 Uiso 1 1 calc R U . . .
H12C H 0.434412 0.907114 0.530885 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3423(3) 0.7290(3) 0.56072(12) 0.0496(10) Uani 1 1 d . . . . .
H13A H 0.282256 0.689219 0.574905 0.074 Uiso 1 1 calc R U . . .
H13B H 0.385793 0.682832 0.539201 0.074 Uiso 1 1 calc R U . . .
H13C H 0.393132 0.759033 0.593126 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1801(4) 0.4789(3) 0.52342(16) 0.0158(8) Uani 0.720(9) 1 d . . P A 1
H14 H 0.161856 0.508639 0.557629 0.019 Uiso 0.720(9) 1 calc R U P A 1
C40 C 0.1832(3) 0.3320(3) 0.42382(13) 0.0142(7) Uani 0.720(9) 1 d . . P A 1
H40A H 0.100794 0.345085 0.422071 0.017 Uiso 0.720(9) 1 calc R U P A 1
H40B H 0.192718 0.273054 0.398095 0.017 Uiso 0.720(9) 1 calc R U P A 1
C401 C 0.1644(4) 0.5437(3) 0.47792(18) 0.0145(7) Uani 0.720(9) 1 d . . P A 1
C4 C 0.1999(10) 0.5518(9) 0.4902(5) 0.0145(7) Uani 0.280(9) 1 d D . P A 2
H4 H 0.278038 0.565943 0.510955 0.017 Uiso 0.280(9) 1 calc R U P A 2
C140 C 0.1401(10) 0.4623(9) 0.5149(5) 0.0158(8) Uani 0.280(9) 1 d . . P A 2
H14A H 0.074281 0.439931 0.486768 0.019 Uiso 0.280(9) 1 calc R U P A 2
H14B H 0.111241 0.486025 0.549788 0.019 Uiso 0.280(9) 1 calc R U P A 2
C400 C 0.2434(14) 0.3463(8) 0.4263(4) 0.031(3) Uani 0.280(9) 1 d . . P A 2
H400 H 0.253330 0.292015 0.400250 0.037 Uiso 0.280(9) 1 calc R U P A 2
C15 C 0.22049(19) 0.37021(16) 0.52973(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.2529(2) 0.33485(19) 0.58592(10) 0.0278(5) Uani 1 1 d . . . . .
H16 H 0.240383 0.378279 0.616837 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3026(2) 0.23822(18) 0.59757(10) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.322288 0.215292 0.635991 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3232(2) 0.17592(18) 0.55320(11) 0.0233(5) Uani 1 1 d . . . . .
H18 H 0.361912 0.111618 0.560713 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2870(3) 0.2077(2) 0.49699(11) 0.0302(6) Uani 1 1 d . . . . .
H19 H 0.297750 0.162866 0.466357 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2351(2) 0.30422(18) 0.48492(10) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.1150(3) 0.64905(19) 0.48882(13) 0.0374(7) Uani 1 1 d D . . . .
H5A H 0.117854 0.659029 0.530508 0.045 Uiso 1 1 calc R U . A 1
H5B H 0.034336 0.651390 0.470769 0.045 Uiso 1 1 calc R U . A 1
C22 C 0.2408(2) 0.42966(17) 0.40362(9) 0.0198(4) Uani 1 1 d . . . . .
H22 H 0.322746 0.426582 0.420998 0.024 Uiso 0.720(9) 1 calc R U P A 1
C23 C 0.2363(2) 0.42760(19) 0.33852(9) 0.0256(5) Uani 1 1 d . . . . .
H23A H 0.156293 0.425749 0.319522 0.031 Uiso 1 1 calc R U . . .
H23B H 0.274985 0.364449 0.327255 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4515(2) 0.50268(18) 0.30459(10) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.5264(2) 0.5984(2) 0.30146(12) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.526891 0.640534 0.336005 0.043 Uiso 1 1 calc R U . . .
H25B H 0.604105 0.576181 0.298655 0.043 Uiso 1 1 calc R U . . .
H25C H 0.496396 0.639742 0.267724 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5047(3) 0.4363(2) 0.35594(11) 0.0331(6) Uani 1 1 d . . . . .
H26A H 0.457816 0.374438 0.358717 0.050 Uiso 1 1 calc R U . . .
H26B H 0.581383 0.415012 0.350655 0.050 Uiso 1 1 calc R U . . .
H26C H 0.508732 0.477247 0.391137 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4496(2) 0.4355(2) 0.25083(10) 0.0277(5) Uani 1 1 d . . . . .
H27A H 0.401318 0.374539 0.253372 0.042 Uiso 1 1 calc R U . . .
H27B H 0.419313 0.476374 0.216927 0.042 Uiso 1 1 calc R U . . .
H27C H 0.527022 0.412812 0.247857 0.042 Uiso 1 1 calc R U . . .
C28 C 0.21812(19) 0.58905(18) 0.24846(9) 0.0201(4) Uani 1 1 d . . . . .
C29 C 0.1726(2) 0.5009(2) 0.20747(10) 0.0287(5) Uani 1 1 d . . . . .
H29A H 0.236224 0.466068 0.193560 0.043 Uiso 1 1 calc R U . . .
H29B H 0.131406 0.450630 0.227718 0.043 Uiso 1 1 calc R U . . .
H29C H 0.121073 0.529809 0.174985 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2820(2) 0.66933(19) 0.21734(10) 0.0244(5) Uani 1 1 d . . . . .
H30A H 0.346393 0.635628 0.203534 0.037 Uiso 1 1 calc R U . . .
H30B H 0.230430 0.698086 0.184825 0.037 Uiso 1 1 calc R U . . .
H30C H 0.309838 0.725504 0.243817 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1175(2) 0.6428(2) 0.26985(17) 0.0441(8) Uani 1 1 d . . . . .
H31A H 0.145698 0.699262 0.296074 0.066 Uiso 1 1 calc R U . . .
H31B H 0.066131 0.671347 0.237206 0.066 Uiso 1 1 calc R U . . .
H31C H 0.076464 0.592168 0.289940 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3464(2) 0.78861(18) 0.35755(10) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.39483(19) 0.85789(15) 0.34458(9) 0.0380(5) Uani 1 1 d . . . . .
F4 F 0.0737(2) 0.60167(18) 0.72965(9) 0.0658(7) Uani 1 1 d . . . . .
B1 B 0.1166(2) 0.5846(2) 0.68028(12) 0.0254(5) Uani 1 1 d . . . . .
F1 F 0.09246(16) 0.66653(15) 0.64260(8) 0.0493(5) Uani 1 1 d . . . . .
F3 F 0.23303(15) 0.57208(16) 0.69192(11) 0.0582(6) Uani 1 1 d . . . . .
F2 F 0.06877(15) 0.49348(14) 0.65557(8) 0.0426(4) Uani 1 1 d . . . . .
C39 C 0.2338(4) 0.1019(3) 0.29077(14) 0.0557(10) Uani 1 1 d . . . . .
H39A H 0.167911 0.091496 0.311068 0.067 Uiso 1 1 calc R U . . .
H39B H 0.245414 0.036619 0.270223 0.067 Uiso 1 1 calc R U . . .
H600 H 0.126(3) 0.545(2) 0.3966(13) 0.031(8) Uiso 1 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 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
C1 Ru1 C32 93.54(10) . . ?
C1 Ru1 C3 88.24(9) . . ?
C32 Ru1 C3 178.04(9) . . ?
C1 Ru1 P2 94.51(7) . . ?
C32 Ru1 P2 98.83(7) . . ?
C3 Ru1 P2 81.83(6) . . ?
C1 Ru1 P1 94.53(7) . . ?
C32 Ru1 P1 97.15(7) . . ?
C3 Ru1 P1 81.88(6) . . ?
P2 Ru1 P1 161.08(2) . . ?
C5 P1 C10 108.08(14) . . ?
C5 P1 C6 103.31(12) . . ?
C10 P1 C6 111.27(11) . . ?
C5 P1 Ru1 101.61(8) . . ?
C10 P1 Ru1 118.89(8) . . ?
C6 P1 Ru1 111.95(7) . . ?
C23 P2 C24 106.60(12) . . ?
C23 P2 C28 106.29(11) . . ?
C24 P2 C28 112.19(10) . . ?
C23 P2 Ru1 102.08(8) . . ?
C24 P2 Ru1 122.10(8) . . ?
C28 P2 Ru1 106.16(7) . . ?
O1 C1 Ru1 179.4(2) . . ?
C401 C3 C22 118.3(2) . . ?
C22 C3 C4 115.4(4) . . ?
C401 C3 Ru1 116.9(2) . . ?
C22 C3 Ru1 113.31(13) . . ?
C4 C3 Ru1 107.2(4) . . ?
C401 C3 H600 103.6(19) . . ?
C22 C3 H600 106.7(19) . . ?
C4 C3 H600 118.8(19) . . ?
Ru1 C3 H600 93.6(19) . . ?
C7 C6 C8 109.97(19) . . ?
C7 C6 C9 107.5(2) . . ?
C8 C6 C9 107.3(2) . . ?
C7 C6 P1 111.49(16) . . ?
C8 C6 P1 113.08(16) . . ?
C9 C6 P1 107.24(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.6(2) . . ?
C12 C10 C13 110.2(3) . . ?
C11 C10 C13 106.3(2) . . ?
C12 C10 P1 109.81(16) . . ?
C11 C10 P1 113.33(19) . . ?
C13 C10 P1 107.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C401 C14 C15 131.8(3) . . ?
C401 C14 H14 114.1 . . ?
C15 C14 H14 114.1 . . ?
C20 C40 C22 110.5(3) . . ?
C20 C40 H40A 109.6 . . ?
C22 C40 H40A 109.6 . . ?
C20 C40 H40B 109.6 . . ?
C22 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C14 C401 C3 131.3(3) . . ?
C14 C401 C5 115.2(3) . . ?
C3 C401 C5 113.3(3) . . ?
C140 C4 C5 105.5(8) . . ?
C140 C4 C3 109.2(9) . . ?
C5 C4 C3 99.4(6) . . ?
C140 C4 H4 113.8 . . ?
C5 C4 H4 113.8 . . ?
C3 C4 H4 113.8 . . ?
C4 C140 C15 111.2(9) . . ?
C4 C140 H14A 109.4 . . ?
C15 C140 H14A 109.4 . . ?
C4 C140 H14B 109.4 . . ?
C15 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C22 C400 C20 137.2(7) . . ?
C22 C400 H400 111.4 . . ?
C20 C400 H400 111.4 . . ?
C20 C15 C16 118.5(2) . . ?
C20 C15 C14 125.3(2) . . ?
C16 C15 C14 116.1(2) . . ?
C20 C15 C140 116.4(5) . . ?
C16 C15 C140 122.7(4) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.4(2) . . ?
C15 C20 C400 121.1(4) . . ?
C19 C20 C400 114.7(4) . . ?
C15 C20 C40 120.0(2) . . ?
C19 C20 C40 120.3(2) . . ?
C401 C5 P1 111.6(2) . . ?
C4 C5 P1 103.4(5) . . ?
C401 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
C401 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C400 C22 C3 130.8(5) . . ?
C400 C22 C23 115.4(5) . . ?
C3 C22 C23 108.86(19) . . ?
C3 C22 C40 116.0(2) . . ?
C23 C22 C40 110.43(19) . . ?
C3 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C40 C22 H22 107.1 . . ?
C22 C23 P2 109.34(15) . . ?
C22 C23 H23A 109.8 . . ?
P2 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
P2 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C27 110.3(2) . . ?
C25 C24 C26 108.2(2) . . ?
C27 C24 C26 107.1(2) . . ?
C25 C24 P2 109.85(16) . . ?
C27 C24 P2 112.58(17) . . ?
C26 C24 P2 108.72(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.8(2) . . ?
C31 C28 C30 108.9(2) . . ?
C29 C28 C30 110.27(19) . . ?
C31 C28 P2 102.99(19) . . ?
C29 C28 P2 114.10(16) . . ?
C30 C28 P2 111.35(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 Ru1 173.1(2) . . ?
F4 B1 F3 110.2(3) . . ?
F4 B1 F1 111.2(2) . . ?
F3 B1 F1 108.7(2) . . ?
F4 B1 F2 108.2(2) . . ?
F3 B1 F2 108.6(2) . . ?
F1 B1 F2 109.9(2) . . ?
Cl1 C39 Cl2 113.19(18) . . ?
Cl1 C39 H39A 108.9 . . ?
Cl2 C39 H39A 108.9 . . ?
Cl1 C39 H39B 108.9 . . ?
Cl2 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
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 C1 1.816(2) . ?
Ru1 C32 1.960(2) . ?
Ru1 C3 2.172(2) . ?
Ru1 P2 2.3849(6) . ?
Ru1 P1 2.3954(6) . ?
Cl1 C39 1.748(4) . ?
Cl2 C39 1.757(3) . ?
P1 C5 1.842(3) . ?
P1 C10 1.874(3) . ?
P1 C6 1.876(2) . ?
P2 C23 1.831(2) . ?
P2 C24 1.864(2) . ?
P2 C28 1.867(2) . ?
C1 O1 1.145(3) . ?
C3 C401 1.460(4) . ?
C3 C22 1.523(3) . ?
C3 C4 1.651(12) . ?
C3 H600 0.93(3) . ?
C6 C7 1.529(3) . ?
C6 C8 1.535(3) . ?
C6 C9 1.540(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.527(4) . ?
C10 C11 1.537(3) . ?
C10 C13 1.546(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C401 1.352(5) . ?
C14 C15 1.478(4) . ?
C14 H14 0.9500 . ?
C40 C20 1.525(4) . ?
C40 C22 1.541(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C401 C5 1.515(4) . ?
C4 C140 1.517(17) . ?
C4 C5 1.605(11) . ?
C4 H4 1.0000 . ?
C140 C15 1.530(11) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C400 C22 1.197(10) . ?
C400 C20 1.506(10) . ?
C400 H400 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C22 C23 1.533(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(3) . ?
C24 C27 1.535(3) . ?
C24 C26 1.539(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.535(3) . ?
C28 C29 1.535(3) . ?
C28 C30 1.536(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.129(3) . ?
F4 B1 1.363(3) . ?
B1 F3 1.381(3) . ?
B1 F1 1.381(3) . ?
B1 F2 1.392(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C6 C7 168.17(17) . . . . ?
C10 P1 C6 C7 52.43(19) . . . . ?
Ru1 P1 C6 C7 -83.28(16) . . . . ?
C5 P1 C6 C8 43.6(2) . . . . ?
C10 P1 C6 C8 -72.1(2) . . . . ?
Ru1 P1 C6 C8 152.20(15) . . . . ?
C5 P1 C6 C9 -74.45(19) . . . . ?
C10 P1 C6 C9 169.82(17) . . . . ?
Ru1 P1 C6 C9 34.11(18) . . . . ?
C5 P1 C10 C12 161.86(17) . . . . ?
C6 P1 C10 C12 -85.38(19) . . . . ?
Ru1 P1 C10 C12 46.91(19) . . . . ?
C5 P1 C10 C11 -75.2(2) . . . . ?
C6 P1 C10 C11 37.5(2) . . . . ?
Ru1 P1 C10 C11 169.82(15) . . . . ?
C5 P1 C10 C13 41.9(2) . . . . ?
C6 P1 C10 C13 154.66(19) . . . . ?
Ru1 P1 C10 C13 -73.0(2) . . . . ?
C15 C14 C401 C3 -8.6(11) . . . . ?
C15 C14 C401 C5 176.9(4) . . . . ?
C22 C3 C401 C14 8.0(8) . . . . ?
Ru1 C3 C401 C14 -133.0(6) . . . . ?
C22 C3 C401 C5 -177.4(3) . . . . ?
Ru1 C3 C401 C5 41.6(4) . . . . ?
C22 C3 C4 C140 -54.5(9) . . . . ?
Ru1 C3 C4 C140 178.3(7) . . . . ?
C22 C3 C4 C5 -164.6(4) . . . . ?
Ru1 C3 C4 C5 68.2(6) . . . . ?
C5 C4 C140 C15 -168.8(6) . . . . ?
C3 C4 C140 C15 85.2(10) . . . . ?
C401 C14 C15 C20 -10.9(8) . . . . ?
C401 C14 C15 C16 164.9(6) . . . . ?
C4 C140 C15 C20 -82.2(10) . . . . ?
C4 C140 C15 C16 115.6(8) . . . . ?
C20 C15 C16 C17 2.5(4) . . . . ?
C14 C15 C16 C17 -173.5(3) . . . . ?
C140 C15 C16 C17 164.3(6) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C19 -4.3(4) . . . . ?
C17 C18 C19 C20 3.3(4) . . . . ?
C16 C15 C20 C19 -3.5(4) . . . . ?
C14 C15 C20 C19 172.2(3) . . . . ?
C140 C15 C20 C19 -166.5(5) . . . . ?
C16 C15 C20 C400 -157.7(8) . . . . ?
C140 C15 C20 C400 39.4(11) . . . . ?
C16 C15 C20 C40 169.7(3) . . . . ?
C14 C15 C20 C40 -14.6(5) . . . . ?
C18 C19 C20 C15 0.7(4) . . . . ?
C18 C19 C20 C400 156.4(7) . . . . ?
C18 C19 C20 C40 -172.5(3) . . . . ?
C22 C400 C20 C15 0(2) . . . . ?
C22 C400 C20 C19 -155.4(17) . . . . ?
C22 C40 C20 C15 66.7(3) . . . . ?
C22 C40 C20 C19 -120.2(3) . . . . ?
C14 C401 C5 P1 133.5(4) . . . . ?
C3 C401 C5 P1 -42.0(4) . . . . ?
C140 C4 C5 P1 178.8(8) . . . . ?
C3 C4 C5 P1 -68.1(6) . . . . ?
C10 P1 C5 C401 -102.6(3) . . . . ?
C6 P1 C5 C401 139.4(3) . . . . ?
Ru1 P1 C5 C401 23.3(3) . . . . ?
C10 P1 C5 C4 -86.2(5) . . . . ?
C6 P1 C5 C4 155.8(5) . . . . ?
Ru1 P1 C5 C4 39.6(5) . . . . ?
C20 C400 C22 C3 -20(3) . . . . ?
C20 C400 C22 C23 -171.5(15) . . . . ?
C4 C3 C22 C400 29.8(11) . . . . ?
Ru1 C3 C22 C400 153.9(11) . . . . ?
C401 C3 C22 C23 164.9(3) . . . . ?
C4 C3 C22 C23 -176.8(5) . . . . ?
Ru1 C3 C22 C23 -52.8(2) . . . . ?
C401 C3 C22 C40 39.7(3) . . . . ?
Ru1 C3 C22 C40 -178.00(18) . . . . ?
C20 C40 C22 C3 -84.0(3) . . . . ?
C20 C40 C22 C23 151.6(2) . . . . ?
C400 C22 C23 P2 -149.9(9) . . . . ?
C3 C22 C23 P2 52.2(2) . . . . ?
C40 C22 C23 P2 -179.5(2) . . . . ?
C24 P2 C23 C22 100.58(19) . . . . ?
C28 P2 C23 C22 -139.57(18) . . . . ?
Ru1 P2 C23 C22 -28.53(19) . . . . ?
C23 P2 C24 C25 -164.88(16) . . . . ?
C28 P2 C24 C25 79.16(18) . . . . ?
Ru1 P2 C24 C25 -48.48(19) . . . . ?
C23 P2 C24 C27 71.78(19) . . . . ?
C28 P2 C24 C27 -44.2(2) . . . . ?
Ru1 P2 C24 C27 -171.81(14) . . . . ?
C23 P2 C24 C26 -46.71(19) . . . . ?
C28 P2 C24 C26 -162.66(17) . . . . ?
Ru1 P2 C24 C26 69.70(19) . . . . ?
C23 P2 C28 C31 77.26(18) . . . . ?
C24 P2 C28 C31 -166.60(16) . . . . ?
Ru1 P2 C28 C31 -30.90(17) . . . . ?
C23 P2 C28 C29 -40.5(2) . . . . ?
C24 P2 C28 C29 75.62(19) . . . . ?
Ru1 P2 C28 C29 -148.68(16) . . . . ?
C23 P2 C28 C30 -166.14(17) . . . . ?
C24 P2 C28 C30 -50.00(19) . . . . ?
Ru1 P2 C28 C30 85.70(16) . . . . ?
