#------------------------------------------------------------------------------
#$Date: 2020-11-30 07:00:11 +0200 (Mon, 30 Nov 2020) $
#$Revision: 259348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241630.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_7241630
loop_
_publ_author_name
'Kuhrt, Robert'
'Ho, Po-Yuen'
'Hantusch, Martin'
'Lissel, Franziska'
'Blacque, Olivier'
'Knupfer, Martin'
'Büchner, Bernd'
_publ_section_title
;
 Synthesis and charge transfer characteristics of a ruthenium--acetylide
 complex
;
_journal_issue                   70
_journal_name_full               'RSC Advances'
_journal_page_first              43242
_journal_page_last               43247
_journal_paper_doi               10.1039/D0RA08390A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C64 H54 P4 Ru S2'
_chemical_formula_sum            'C64 H54 P4 Ru S2'
_chemical_formula_weight         1112.14
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                116.7842(13)
_cell_angle_beta                 100.5828(12)
_cell_angle_gamma                98.7407(12)
_cell_formula_units_Z            1
_cell_length_a                   9.46352(14)
_cell_length_b                   12.66738(18)
_cell_length_c                   12.98267(14)
_cell_measurement_reflns_used    21281
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.1630
_cell_measurement_theta_min      3.9550
_cell_volume                     1315.96(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  18.00   0.50    0.25    --  -54.70  57.00-150.00  168
  2  ω    -35.00  -6.00   0.50    1.00    --  -84.25  30.00-120.00   58
  3  ω    -71.00 -13.00   0.50    1.00    --  -84.25  61.00 -30.00  116
  4  ω    -92.00  -9.00   0.50    0.25    --  -54.70 125.00-120.00  166
  5  ω   -132.00 -46.00   0.50    0.25    --  -54.70 -38.00  90.00  172
  6  ω   -129.00 -70.00   0.50    0.25    --  -54.70-125.00 -60.00  118
  7  ω   -130.00 -82.00   0.50    0.25    --  -54.70 -99.00 -30.00   96
  8  ω   -132.00 -46.00   0.50    0.25    --  -54.70 -38.00  30.00  172
  9  ω     33.00 105.00   0.50    1.00    --  105.75 -77.00  90.00  144
 10  ω     96.00 178.00   0.50    1.00    --  105.75  15.00  30.00  164
 11  ω     96.00 178.00   0.50    1.00    --  105.75  15.00 -60.00  164
 12  ω     96.00 178.00   0.50    1.00    --  105.75  15.00   0.00  164
 13  ω     96.00 178.00   0.50    1.00    --  105.75  15.00-120.00  164
 14  ω     97.00 178.00   0.50    1.00    --  105.75  30.00-180.00  162
 15  ω     94.00 178.00   0.50    1.00    --  105.75  45.00 -90.00  168
 16  ω     96.00 178.00   0.50    1.00    --  105.75  15.00  90.00  164
 17  ω     35.00  71.00   0.50    1.00    --  105.75 -61.00 -90.00   72
 18  ω     30.00 109.00   0.50    1.00    --  105.75 -94.00-150.00  158
 19  ω     29.00 112.00   0.50    1.00    --  105.75-111.00   0.00  166
 20  ω     33.00 105.00   0.50    1.00    --  105.75 -77.00  30.00  144
 21  ω     35.00  71.00   0.50    1.00    --  105.75 -61.00 -30.00   72
 22  ω     30.00 109.00   0.50    1.00    --  105.75 -94.00  30.00  158
 23  ω     33.00  96.00   0.50    1.00    --  105.75 -74.00 -79.00  126
 24  ω     29.00 112.00   0.50    1.00    --  105.75-111.00 -30.00  166
 25  ω     30.00 109.00   0.50    1.00    --  105.75 -94.00 120.00  158
 26  ω     33.00 105.00   0.50    1.00    --  105.75 -77.00 120.00  144
 27  ω     35.00  71.00   0.50    1.00    --  105.75 -61.00  30.00   72
 28  ω     29.00 112.00   0.50    1.00    --  105.75-111.00  90.00  166
 29  ω     33.00 105.00   0.50    1.00    --  105.75 -77.00 150.00  144
 30  ω     35.00  71.00   0.50    1.00    --  105.75 -61.00 120.00   72
 31  ω     29.00 112.00   0.50    1.00    --  105.75-111.00  60.00  166
 32  ω     29.00 112.00   0.50    1.00    --  105.75-111.00 -90.00  166
 33  ω     33.00 105.00   0.50    1.00    --  105.75 -77.00-120.00  144
 34  ω     30.00 109.00   0.50    1.00    --  105.75 -94.00-180.00  158
 35  ω     34.00 101.00   0.50    1.00    --  105.75 -77.00-150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1248562000
_diffrn_orient_matrix_UB_12      0.0265570000
_diffrn_orient_matrix_UB_13      0.1099338000
_diffrn_orient_matrix_UB_21      -0.0512531000
_diffrn_orient_matrix_UB_22      -0.1344297000
_diffrn_orient_matrix_UB_23      -0.0296087000
_diffrn_orient_matrix_UB_31      0.1064094000
_diffrn_orient_matrix_UB_32      -0.0348277000
_diffrn_orient_matrix_UB_33      -0.0792328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.980
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.616
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             574
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+0.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5251
_reflns_number_total             5369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08390a2.cif
_cod_data_source_block           trans-[Ru(dppe)2T2]
_cod_original_cell_volume        1315.96(3)
_cod_database_code               7241630
_shelx_shelxl_version_number     2018/3
_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_max   0.837
_shelx_estimated_absorpt_t_min   0.655
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1A-C3 \\sim S1B-C3
 with sigma of 0.005
 C3-C4B \\sim C6-C5 \\sim C3-C4A
 with sigma of 0.005
 S1A-C3 \\sim S1A-C5 \\sim S1B-C6 \\sim S1B-C3
 with sigma of 0.005
 C5-C4B \\sim C6-C4A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4A \\sim C4B \\sim C5 \\sim C6 \\sim S1A \\sim S1B: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.005
4. Others
 Sof(C4B)=Sof(H4B)=Sof(H5B)=Sof(H6B)=Sof(S1B)=1-FVAR(1)
 Sof(C4A)=Sof(H4A)=Sof(H5A)=Sof(H6A)=Sof(S1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C4B(H4B), C5(H5A), C5(H5B), C6(H6A), C6(H6B), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32)
;
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
C1 C 0.59954(17) 0.50508(14) 0.37410(14) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.66932(19) 0.50880(16) 0.30554(15) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.7641(2) 0.50941(16) 0.23141(16) 0.0298(3) Uani 1 1 d D U . . .
C4A C 0.8133(9) 0.4121(5) 0.1603(7) 0.0350(9) Uani 0.608(3) 1 d D U . A 1
H4A H 0.780516 0.330723 0.145937 0.042 Uiso 0.608(3) 1 calc R . . A 1
C4B C 0.8164(10) 0.6010(7) 0.2073(9) 0.0435(9) Uani 0.392(3) 1 d D U . A 2
H4B H 0.782476 0.672854 0.228417 0.052 Uiso 0.392(3) 1 calc R . . A 2
C5 C 0.9386(3) 0.5713(2) 0.1410(2) 0.0448(4) Uani 1 1 d D U . . .
H5A H 1.000187 0.614247 0.114398 0.054 Uiso 0.608(3) 1 calc R . . A 1
H5B H 1.005105 0.624741 0.127578 0.054 Uiso 0.392(3) 1 calc R . . A 2
C6 C 0.9283(2) 0.4532(2) 0.10729(19) 0.0410(4) Uani 1 1 d D U . . .
H6A H 0.982239 0.403809 0.059355 0.049 Uiso 0.608(3) 1 calc R . . A 1
H6B H 0.984360 0.410230 0.056745 0.049 Uiso 0.392(3) 1 calc R . . A 2
C7 C 0.84443(18) 0.46456(15) 0.59972(16) 0.0216(3) Uani 1 1 d . . . . .
H7A H 0.868296 0.485760 0.685382 0.026 Uiso 1 1 calc R . . . .
H7B H 0.910459 0.414629 0.562445 0.026 Uiso 1 1 calc R . . . .
C8 C 0.87386(17) 0.58208(15) 0.59180(15) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.875096 0.562900 0.509184 0.025 Uiso 1 1 calc R . . . .
H8B H 0.971571 0.638263 0.648321 0.025 Uiso 1 1 calc R . . . .
C9 C 0.60855(18) 0.30437(15) 0.61582(15) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.6545(2) 0.37600(17) 0.74080(17) 0.0283(4) Uani 1 1 d . . . . .
H10 H 0.714305 0.457979 0.777251 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6144(2) 0.3296(2) 0.81314(18) 0.0345(4) Uani 1 1 d . . . . .
H11 H 0.646619 0.379714 0.898261 0.041 Uiso 1 1 calc R . . . .
C12 C 0.5275(2) 0.2101(2) 0.76099(19) 0.0342(4) Uani 1 1 d . . . . .
H12 H 0.499479 0.178056 0.810014 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4820(2) 0.13799(19) 0.6372(2) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.422942 0.055841 0.601116 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5218(2) 0.18449(17) 0.56484(17) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.489522 0.133886 0.479766 0.032 Uiso 1 1 calc R . . . .
C15 C 0.66405(18) 0.24319(15) 0.38754(15) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.5886(2) 0.21855(16) 0.27376(16) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.524383 0.266883 0.265661 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6056(2) 0.12379(18) 0.17108(17) 0.0328(4) Uani 1 1 d . . . . .
H17 H 0.553282 0.107884 0.093567 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6988(2) 0.05278(18) 0.18187(19) 0.0349(4) Uani 1 1 d . . . . .
H18 H 0.710001 -0.012281 0.111924 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7755(2) 0.07701(18) 0.2950(2) 0.0352(4) Uani 1 1 d . . . . .
H19 H 0.840110 0.028791 0.302651 0.042 Uiso 1 1 calc R . . . .
C20 C 0.7586(2) 0.17165(17) 0.39748(18) 0.0290(4) Uani 1 1 d . . . . .
H20 H 0.811693 0.187726 0.474858 0.035 Uiso 1 1 calc R . . . .
C21 C 0.78186(19) 0.71731(15) 0.79649(15) 0.0210(3) Uani 1 1 d . . . . .
C22 C 0.9230(2) 0.79994(17) 0.86334(17) 0.0275(4) Uani 1 1 d . . . . .
H22 H 0.984898 0.824434 0.823752 0.033 Uiso 1 1 calc R . . . .
C23 C 0.9734(2) 0.84638(17) 0.98685(17) 0.0324(4) Uani 1 1 d . . . . .
H23 H 1.069038 0.902661 1.031379 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8838(2) 0.81055(18) 1.04531(16) 0.0321(4) Uani 1 1 d . . . . .
H24 H 0.918251 0.842125 1.129768 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7448(2) 0.72910(18) 0.98056(17) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.683894 0.704263 1.020539 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6931(2) 0.68296(16) 0.85653(15) 0.0240(3) Uani 1 1 d . . . . .
H26 H 0.596703 0.627699 0.812791 0.029 Uiso 1 1 calc R . . . .
C27 C 0.77145(18) 0.79692(15) 0.62592(16) 0.0220(3) Uani 1 1 d . . . . .
C28 C 0.7489(2) 0.90509(16) 0.71140(17) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.709586 0.905005 0.773627 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7839(2) 1.01290(17) 0.70574(19) 0.0335(4) Uani 1 1 d . . . . .
H29 H 0.768325 1.085923 0.764143 0.040 Uiso 1 1 calc R . . . .
C30 C 0.8410(2) 1.01406(18) 0.6157(2) 0.0368(5) Uani 1 1 d . . . . .
H30 H 0.864867 1.087722 0.612134 0.044 Uiso 1 1 calc R . . . .
C31 C 0.8632(2) 0.90767(19) 0.5307(2) 0.0357(4) Uani 1 1 d . . . . .
H31 H 0.902120 0.908404 0.468522 0.043 Uiso 1 1 calc R . . . .
C32 C 0.8291(2) 0.79947(17) 0.53548(17) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.845158 0.726938 0.476753 0.033 Uiso 1 1 calc R . . . .
P1 P 0.64627(4) 0.37291(3) 0.52209(3) 0.01655(9) Uani 1 1 d . . . . .
P2 P 0.72206(4) 0.65432(3) 0.63162(3) 0.01664(9) Uani 1 1 d . . . . .
Ru1 Ru 0.500000 0.500000 0.500000 0.01356(6) Uani 1 2 d S T P . .
S1A S 0.84082(13) 0.63805(10) 0.22963(10) 0.0395(3) Uani 0.608(3) 1 d D U . A 1
S1B S 0.8205(3) 0.38526(19) 0.1531(3) 0.0328(4) Uani 0.392(3) 1 d D U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
S S 0.3331 0.5567 '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
0 -1 1 0.0189
0 1 -1 0.0391
0 -1 0 0.0247
0 1 0 0.0334
0 0 -1 0.0254
0 0 1 0.0129
1 0 0 0.0298
-1 0 0 0.0602
2 -2 -1 0.0367
-1 1 2 0.0311
-4 -5 5 0.0511
5 3 -4 0.0376
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
C2 C1 Ru1 174.66(14) . . ?
C1 C2 C3 173.60(19) . . ?
C2 C3 S1A 122.49(13) . . ?
C2 C3 S1B 121.18(15) . . ?
C4A C3 C2 126.3(3) . . ?
C4A C3 S1A 111.1(3) . . ?
C4B C3 C2 128.9(3) . . ?
C4B C3 S1B 109.9(3) . . ?
C3 C4A H4A 124.7 . . ?
C3 C4A C6 110.7(4) . . ?
C6 C4A H4A 124.7 . . ?
C3 C4B H4B 124.5 . . ?
C3 C4B C5 111.1(5) . . ?
C5 C4B H4B 124.5 . . ?
C4B C5 H5B 127.9 . . ?
C6 C5 C4B 104.1(3) . . ?
C6 C5 H5A 121.5 . . ?
C6 C5 H5B 127.9 . . ?
C6 C5 S1A 116.99(16) . . ?
S1A C5 H5A 121.5 . . ?
C4A C6 H6A 126.3 . . ?
C5 C6 C4A 107.4(2) . . ?
C5 C6 H6A 126.3 . . ?
C5 C6 H6B 120.4 . . ?
C5 C6 S1B 119.17(17) . . ?
S1B C6 H6B 120.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C8 C7 P1 111.37(11) . . ?
P1 C7 H7A 109.4 . . ?
P1 C7 H7B 109.4 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
C7 C8 P2 107.28(11) . . ?
H8A C8 H8B 108.5 . . ?
P2 C8 H8A 110.3 . . ?
P2 C8 H8B 110.3 . . ?
C10 C9 P1 120.11(13) . . ?
C14 C9 C10 118.27(16) . . ?
C14 C9 P1 121.33(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.10(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.95(19) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.46(17) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.60(18) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.62(18) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 118.69(16) . . ?
C16 C15 P1 120.14(13) . . ?
C20 C15 P1 121.10(14) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.82(17) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.05(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.68(17) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.27(18) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.49(18) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P2 119.10(13) . . ?
C26 C21 C22 118.60(16) . . ?
C26 C21 P2 122.27(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.68(18) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.00(18) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.91(17) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.32(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.49(17) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P2 120.39(13) . . ?
C32 C27 C28 118.67(16) . . ?
C32 C27 P2 120.92(13) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.39(18) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.30(19) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.74(18) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.54(19) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.36(18) . . ?
C31 C32 H32 119.8 . . ?
C7 P1 Ru1 109.41(5) . . ?
C9 P1 C7 102.41(8) . . ?
C9 P1 C15 102.99(8) . . ?
C9 P1 Ru1 118.32(5) . . ?
C15 P1 C7 101.50(8) . . ?
C15 P1 Ru1 119.69(6) . . ?
C8 P2 C21 99.47(7) . . ?
C8 P2 Ru1 104.88(5) . . ?
C21 P2 Ru1 124.61(6) . . ?
C27 P2 C8 103.98(8) . . ?
C27 P2 C21 99.44(8) . . ?
C27 P2 Ru1 120.94(5) . . ?
C1 Ru1 C1 180.00(9) . 2_666 ?
C1 Ru1 P1 91.43(4) . 2_666 ?
C1 Ru1 P1 88.57(4) 2_666 2_666 ?
C1 Ru1 P1 88.57(4) . . ?
C1 Ru1 P1 91.43(4) 2_666 . ?
C1 Ru1 P2 98.76(4) 2_666 . ?
C1 Ru1 P2 98.76(4) . 2_666 ?
C1 Ru1 P2 81.24(4) 2_666 2_666 ?
C1 Ru1 P2 81.24(4) . . ?
P1 Ru1 P1 180.00(2) 2_666 . ?
P1 Ru1 P2 98.241(13) 2_666 . ?
P1 Ru1 P2 98.242(13) . 2_666 ?
P1 Ru1 P2 81.758(13) 2_666 2_666 ?
P1 Ru1 P2 81.759(13) . . ?
P2 Ru1 P2 180.0 . 2_666 ?
C5 S1A C3 93.71(11) . . ?
C6 S1B C3 94.11(14) . . ?
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
C1 C2 1.214(2) . ?
C1 Ru1 2.0506(16) . ?
C2 C3 1.432(2) . ?
C3 C4A 1.377(5) . ?
C3 C4B 1.378(5) . ?
C3 S1A 1.6924(19) . ?
C3 S1B 1.675(2) . ?
C4A H4A 0.9500 . ?
C4A C6 1.534(7) . ?
C4B H4B 0.9500 . ?
C4B C5 1.557(7) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C6 1.338(3) . ?
C5 S1A 1.627(2) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 S1B 1.597(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(2) . ?
C7 P1 1.8628(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 P2 1.8478(16) . ?
C9 C10 1.393(3) . ?
C9 C14 1.390(2) . ?
C9 P1 1.8384(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C20 1.395(2) . ?
C15 P1 1.8397(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(2) . ?
C21 C26 1.392(2) . ?
C21 P2 1.8485(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(3) . ?
C27 C32 1.393(3) . ?
C27 P2 1.8341(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
P1 Ru1 2.3532(4) . ?
P2 Ru1 2.3621(4) . ?
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
C2 C3 C4A C6 -172.8(3) . . . . ?
C2 C3 C4B C5 169.8(3) . . . . ?
C2 C3 S1A C5 174.89(18) . . . . ?
C2 C3 S1B C6 -174.53(18) . . . . ?
C3 C4A C6 C5 -3.9(7) . . . . ?
C3 C4B C5 C6 12.8(8) . . . . ?
C4A C3 S1A C5 -1.0(4) . . . . ?
C4B C3 S1B C6 8.2(5) . . . . ?
C4B C5 C6 S1B -7.1(5) . . . . ?
C5 C6 S1B C3 0.0(3) . . . . ?
C6 C5 S1A C3 -1.6(2) . . . . ?
C7 C8 P2 C21 75.35(12) . . . . ?
C7 C8 P2 C27 177.64(11) . . . . ?
C7 C8 P2 Ru1 -54.46(11) . . . . ?
C8 C7 P1 C9 -145.65(12) . . . . ?
C8 C7 P1 C15 108.11(12) . . . . ?
C8 C7 P1 Ru1 -19.31(13) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C10 C9 P1 C7 45.03(15) . . . . ?
C10 C9 P1 C15 150.12(14) . . . . ?
C10 C9 P1 Ru1 -75.30(15) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C14 C9 P1 C7 -141.29(14) . . . . ?
C14 C9 P1 C15 -36.20(16) . . . . ?
C14 C9 P1 Ru1 98.37(14) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C16 C15 P1 C7 -122.09(14) . . . . ?
C16 C15 P1 C9 132.13(14) . . . . ?
C16 C15 P1 Ru1 -1.67(16) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C20 C15 P1 C7 54.79(16) . . . . ?
C20 C15 P1 C9 -50.99(16) . . . . ?
C20 C15 P1 Ru1 175.22(12) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C22 C21 P2 C8 58.18(15) . . . . ?
C22 C21 P2 C27 -47.83(15) . . . . ?
C22 C21 P2 Ru1 173.74(11) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C26 C21 P2 C8 -120.00(14) . . . . ?
C26 C21 P2 C27 133.99(14) . . . . ?
C26 C21 P2 Ru1 -4.44(17) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C27 P2 C8 -141.00(14) . . . . ?
C28 C27 P2 C21 -38.69(15) . . . . ?
C28 C27 P2 Ru1 101.76(14) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C32 C27 P2 C8 40.31(16) . . . . ?
C32 C27 P2 C21 142.62(14) . . . . ?
C32 C27 P2 Ru1 -76.93(15) . . . . ?
P1 C7 C8 P2 46.97(14) . . . . ?
P1 C9 C10 C11 173.52(15) . . . . ?
P1 C9 C14 C13 -173.57(14) . . . . ?
P1 C15 C16 C17 177.38(15) . . . . ?
P1 C15 C20 C19 -177.38(15) . . . . ?
P2 C21 C22 C23 -178.14(14) . . . . ?
P2 C21 C26 C25 177.53(13) . . . . ?
P2 C27 C28 C29 -178.81(14) . . . . ?
P2 C27 C32 C31 178.66(15) . . . . ?
S1A C3 C4A C6 2.9(7) . . . . ?
S1A C5 C6 C4A 3.3(4) . . . . ?
S1B C3 C4B C5 -13.3(8) . . . . ?
