#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:42:44 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715692.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_7715692
loop_
_publ_author_name
'Sama, Folasade J.'
'Doyle, Rachel A.'
'Kariuki, Benson M.'
'Pridmore, Natalie E.'
'Sparkes, Hazel A.'
'Wingad, Richard L.'
'Wass, Duncan F.'
_publ_section_title
;
 Backbone-functionalised ruthenium diphosphine complexes for catalytic
 upgrading of ethanol and methanol to iso-butanol.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8005
_journal_page_last               8010
_journal_paper_doi               10.1039/d4dt00561a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C70 H90 Cl2 N2 O6 P4 Ru Si2'
_chemical_formula_sum            'C70 H90 Cl2 N2 O6 P4 Ru Si2'
_chemical_formula_weight         1407.46
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5001(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1386(3)
_cell_length_b                   10.9694(3)
_cell_length_c                   23.2017(6)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.29
_cell_volume                     3340.71(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_min         1.551
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0761 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.8483. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.204
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9837
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+2.7658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8409
_reflns_number_total             9837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00561a2.cif
_cod_data_source_block           3_sfj51
_cod_depositor_comments
'Adding full bibliography for 7715692--7715693.cif.'
_cod_database_code               7715692
_shelxl_version_number           2013-4
_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   0.905
_shelx_estimated_absorpt_t_min   0.788
_olex2_refinement_description
;
1. Restrained distances
 C10-C11 \\sim C10-C11A
 with sigma of 0.005
 O3-C11 \\sim O3-C11A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A)
3. Others
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.34300(10) 0.79349(12) 0.52257(6) 0.0112(2) Uani 1 1 d . . . . .
H1 H 0.3875 0.7297 0.5414 0.013 Uiso 1 1 calc R . . . .
C2 C 0.23518(10) 0.74098(13) 0.52092(6) 0.0132(3) Uani 1 1 d . . . . .
H2A H 0.2044 0.7540 0.5586 0.016 Uiso 1 1 calc R . . . .
H2B H 0.1925 0.7834 0.4910 0.016 Uiso 1 1 calc R . . . .
C3 C 0.13694(11) 0.55512(14) 0.50289(6) 0.0161(3) Uani 1 1 d . . . . .
H3A H 0.0983 0.5903 0.4693 0.019 Uiso 1 1 calc R . . . .
H3B H 0.0991 0.5728 0.5379 0.019 Uiso 1 1 calc R . . . .
C4 C 0.14655(12) 0.41780(14) 0.49527(7) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.0790 0.3801 0.5001 0.022 Uiso 1 1 calc R . . . .
H4B H 0.1935 0.3856 0.5262 0.022 Uiso 1 1 calc R . . . .
C5 C 0.18580(11) 0.37910(14) 0.43655(7) 0.0190(3) Uani 1 1 d . . . . .
H5A H 0.2162 0.2968 0.4407 0.023 Uiso 1 1 calc R . . . .
H5B H 0.2409 0.4358 0.4264 0.023 Uiso 1 1 calc R . . . .
C6 C -0.03876(13) 0.53615(17) 0.32589(8) 0.0265(3) Uani 1 1 d . . . . .
H6A H -0.0216 0.4907 0.2907 0.032 Uiso 1 1 calc R . . . .
H6B H -0.0357 0.6243 0.3169 0.032 Uiso 1 1 calc R . . . .
C7 C -0.14496(14) 0.5043(2) 0.34101(8) 0.0332(4) Uani 1 1 d . . . . .
H7A H -0.1923 0.5251 0.3087 0.050 Uiso 1 1 calc GR . . . .
H7B H -0.1631 0.5501 0.3753 0.050 Uiso 1 1 calc GR . . . .
H7C H -0.1491 0.4167 0.3489 0.050 Uiso 1 1 calc GR . . . .
C8 C -0.00549(13) 0.15337(15) 0.37095(7) 0.0233(3) Uani 1 1 d . . . . .
H8A H -0.0487 0.1093 0.3980 0.028 Uiso 1 1 calc R . . . .
H8B H 0.0639 0.1183 0.3745 0.028 Uiso 1 1 calc R . . . .
C9 C -0.04786(16) 0.13661(18) 0.31047(8) 0.0324(4) Uani 1 1 d . . . . .
H9A H -0.0032 0.1769 0.2836 0.049 Uiso 1 1 calc GR . . . .
H9B H -0.1161 0.1726 0.3068 0.049 Uiso 1 1 calc GR . . . .
H9C H -0.0520 0.0494 0.3015 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.23063(14) 0.39496(17) 0.29548(8) 0.0277(4) Uani 1 1 d D . . . .
H10A H 0.2517 0.4618 0.3221 0.033 Uiso 0.65(4) 1 calc R . . A 1
H10B H 0.2153 0.4306 0.2569 0.033 Uiso 0.65(4) 1 calc R . . A 1
H10C H 0.2618 0.4468 0.3264 0.033 Uiso 0.35(4) 1 calc R . . A 2
H10D H 0.2118 0.4478 0.2621 0.033 Uiso 0.35(4) 1 calc R . . A 2
C11 C 0.3158(6) 0.3044(6) 0.2920(7) 0.0385(18) Uani 0.65(4) 1 d D . . A 1
H11A H 0.3314 0.2700 0.3303 0.058 Uiso 0.65(4) 1 calc GR . . A 1
H11B H 0.3764 0.3453 0.2781 0.058 Uiso 0.65(4) 1 calc GR . . A 1
H11C H 0.2952 0.2389 0.2652 0.058 Uiso 0.65(4) 1 calc GR . . A 1
C11A C 0.3060(10) 0.3006(9) 0.2779(10) 0.0385(18) Uani 0.35(4) 1 d D . . A 2
H11D H 0.3288 0.2527 0.3117 0.058 Uiso 0.35(4) 1 calc GR . . A 2
H11E H 0.3648 0.3409 0.2616 0.058 Uiso 0.35(4) 1 calc GR . . A 2
H11F H 0.2738 0.2464 0.2489 0.058 Uiso 0.35(4) 1 calc GR . . A 2
C12 C 0.25332(10) 1.02043(12) 0.56760(6) 0.0123(2) Uani 1 1 d . . . . .
C13 C 0.22509(11) 1.06840(14) 0.62041(6) 0.0163(3) Uani 1 1 d . . . . .
H13 H 0.2672 1.0547 0.6541 0.020 Uiso 1 1 calc R . . . .
C14 C 0.13593(12) 1.13609(15) 0.62409(7) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.1182 1.1693 0.6601 0.025 Uiso 1 1 calc R . . . .
C15 C 0.07313(12) 1.15510(15) 0.57553(7) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.0115 1.1996 0.5782 0.026 Uiso 1 1 calc R . . . .
C16 C 0.10079(11) 1.10871(14) 0.52285(7) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.0579 1.1218 0.4894 0.023 Uiso 1 1 calc R . . . .
C17 C 0.19078(11) 1.04324(14) 0.51856(6) 0.0158(3) Uani 1 1 d . . . . .
H17 H 0.2098 1.0138 0.4821 0.019 Uiso 1 1 calc R . . . .
C18 C 0.40105(10) 0.89409(13) 0.63679(6) 0.0123(2) Uani 1 1 d . . . . .
C19 C 0.47317(12) 0.95898(15) 0.66996(6) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.5119 1.0210 0.6526 0.022 Uiso 1 1 calc R . . . .
C20 C 0.48911(13) 0.93373(17) 0.72844(7) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.5381 0.9791 0.7508 0.029 Uiso 1 1 calc R . . . .
C21 C 0.43406(13) 0.84307(17) 0.75417(7) 0.0238(3) Uani 1 1 d . . . . .
H21 H 0.4449 0.8264 0.7942 0.029 Uiso 1 1 calc R . . . .
C22 C 0.36304(13) 0.77645(16) 0.72149(7) 0.0230(3) Uani 1 1 d . . . . .
H22 H 0.3258 0.7132 0.7389 0.028 Uiso 1 1 calc R . . . .
C23 C 0.34616(12) 0.80212(14) 0.66310(6) 0.0181(3) Uani 1 1 d . . . . .
H23 H 0.2969 0.7567 0.6410 0.022 Uiso 1 1 calc R . . . .
C24 C 0.30582(10) 0.85078(13) 0.39867(6) 0.0120(2) Uani 1 1 d . . . . .
C25 C 0.28545(11) 0.96158(14) 0.37101(6) 0.0161(3) Uani 1 1 d . . . . .
H25 H 0.3228 1.0324 0.3824 0.019 Uiso 1 1 calc R . . . .
C26 C 0.21053(12) 0.96893(14) 0.32666(7) 0.0193(3) Uani 1 1 d . . . . .
H26 H 0.1971 1.0447 0.3080 0.023 Uiso 1 1 calc R . . . .
C27 C 0.15564(12) 0.86637(15) 0.30974(7) 0.0196(3) Uani 1 1 d . . . . .
H27 H 0.1049 0.8716 0.2794 0.024 Uiso 1 1 calc R . . . .
C28 C 0.17500(12) 0.75601(14) 0.33719(7) 0.0186(3) Uani 1 1 d . . . . .
H28 H 0.1371 0.6857 0.3257 0.022 Uiso 1 1 calc R . . . .
C29 C 0.24944(11) 0.74774(14) 0.38130(6) 0.0157(3) Uani 1 1 d . . . . .
H29 H 0.2623 0.6717 0.3998 0.019 Uiso 1 1 calc R . . . .
C30 C 0.47765(10) 0.70718(12) 0.42937(6) 0.0113(2) Uani 1 1 d . . . . .
C31 C 0.44643(11) 0.58621(13) 0.43502(6) 0.0156(3) Uani 1 1 d . . . . .
H31 H 0.3882 0.5678 0.4563 0.019 Uiso 1 1 calc R . . . .
C32 C 0.50024(12) 0.49231(14) 0.40954(7) 0.0183(3) Uani 1 1 d . . . . .
H32 H 0.4783 0.4103 0.4132 0.022 Uiso 1 1 calc R . . . .
C33 C 0.58581(12) 0.51861(14) 0.37883(7) 0.0183(3) Uani 1 1 d . . . . .
H33 H 0.6218 0.4548 0.3610 0.022 Uiso 1 1 calc R . . . .
C34 C 0.61871(12) 0.63827(14) 0.37430(7) 0.0186(3) Uani 1 1 d . . . . .
H34 H 0.6780 0.6563 0.3539 0.022 Uiso 1 1 calc R . . . .
C35 C 0.56506(11) 0.73161(13) 0.39963(6) 0.0154(3) Uani 1 1 d . . . . .
H35 H 0.5883 0.8133 0.3966 0.018 Uiso 1 1 calc R . . . .
Cl1 Cl 0.59597(2) 0.82969(3) 0.54126(2) 0.01244(6) Uani 1 1 d . . . . .
N1 N 0.23820(9) 0.61096(11) 0.50817(5) 0.0145(2) Uani 1 1 d . . . . .
H1A H 0.2742(15) 0.5737(19) 0.5359(9) 0.026(5) Uiso 1 1 d . . . . .
O1 O 0.03508(9) 0.50907(10) 0.37079(5) 0.0216(2) Uani 1 1 d . . . . .
O2 O -0.00169(9) 0.27882(11) 0.38595(5) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.14111(9) 0.33687(12) 0.31575(5) 0.0276(3) Uani 1 1 d D . . . .
P1 P 0.37375(3) 0.93804(3) 0.56184(2) 0.00970(7) Uani 1 1 d . . . . .
P2 P 0.40751(3) 0.83875(3) 0.45530(2) 0.00975(7) Uani 1 1 d . . . . .
Ru1 Ru 0.5000 1.0000 0.5000 0.00823(4) Uani 1 2 d S T P . .
Si1 Si 0.09005(3) 0.37550(4) 0.37615(2) 0.01814(9) Uani 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
C2 C1 H1 105.8 . . ?
C2 C1 P1 120.91(9) . . ?
C2 C1 P2 122.07(10) . . ?
P1 C1 H1 105.8 . . ?
P1 C1 P2 94.90(6) . . ?
P2 C1 H1 105.8 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C2 C1 109.90(11) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.11(12) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.13(12) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C4 C5 Si1 115.83(11) . . ?
H5A C5 H5B 107.4 . . ?
Si1 C5 H5A 108.3 . . ?
Si1 C5 H5B 108.3 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
O1 C6 H6A 109.0 . . ?
O1 C6 H6B 109.0 . . ?
O1 C6 C7 113.13(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 C9 110.86(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.1 . . ?
H10C C10 H10D 108.2 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C11A C10 H10C 109.7 . . ?
C11A C10 H10D 109.7 . . ?
O3 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
O3 C10 H10C 109.7 . . ?
O3 C10 H10D 109.7 . . ?
O3 C10 C11 110.3(3) . . ?
O3 C10 C11A 110.0(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C12 P1 120.82(11) . . ?
C17 C12 C13 118.51(13) . . ?
C17 C12 P1 120.55(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.68(14) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.26(14) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.52(14) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.59(15) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.40(14) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C23 118.72(13) . . ?
C19 C18 P1 119.55(11) . . ?
C23 C18 P1 121.58(11) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.52(14) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.37(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.77(14) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.06(15) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.55(15) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C29 118.82(13) . . ?
C25 C24 P2 120.71(11) . . ?
C29 C24 P2 120.44(11) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.32(14) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.30(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.78(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.36(14) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.42(14) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P2 124.38(10) . . ?
C35 C30 C31 118.80(13) . . ?
C35 C30 P2 116.74(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.35(13) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.07(14) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.85(13) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.02(14) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.88(14) . . ?
C34 C35 H35 119.6 . . ?
C2 N1 C3 113.17(12) . . ?
C2 N1 H1A 108.9(14) . . ?
C3 N1 H1A 108.8(13) . . ?
C6 O1 Si1 121.81(11) . . ?
C8 O2 Si1 127.97(10) . . ?
C10 O3 Si1 122.58(11) . . ?
C1 P1 Ru1 95.26(4) . . ?
C12 P1 C1 106.61(6) . . ?
C12 P1 Ru1 122.60(5) . . ?
C18 P1 C1 105.69(6) . . ?
C18 P1 C12 101.27(6) . . ?
C18 P1 Ru1 123.07(5) . . ?
C1 P2 Ru1 94.32(4) . . ?
C24 P2 C1 105.86(6) . . ?
C24 P2 Ru1 127.21(5) . . ?
C30 P2 C1 108.51(6) . . ?
C30 P2 C24 100.53(6) . . ?
C30 P2 Ru1 118.61(5) . . ?
Cl1 Ru1 Cl1 180.000(14) . 3_676 ?
P1 Ru1 Cl1 95.477(12) . 3_676 ?
P1 Ru1 Cl1 84.523(11) . . ?
P1 Ru1 Cl1 84.523(11) 3_676 3_676 ?
P1 Ru1 Cl1 95.477(11) 3_676 . ?
P1 Ru1 P1 180.0 . 3_676 ?
P1 Ru1 P2 108.255(12) 3_676 . ?
P1 Ru1 P2 71.745(12) 3_676 3_676 ?
P1 Ru1 P2 108.256(12) . 3_676 ?
P1 Ru1 P2 71.744(12) . . ?
P2 Ru1 Cl1 81.091(11) 3_676 3_676 ?
P2 Ru1 Cl1 98.908(11) 3_676 . ?
P2 Ru1 Cl1 81.091(11) . . ?
P2 Ru1 Cl1 98.909(11) . 3_676 ?
P2 Ru1 P2 180.0 3_676 . ?
O1 Si1 C5 108.86(7) . . ?
O2 Si1 C5 113.12(7) . . ?
O2 Si1 O1 105.48(6) . . ?
O2 Si1 O3 106.53(6) . . ?
O3 Si1 C5 111.43(7) . . ?
O3 Si1 O1 111.28(7) . . ?
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 H1 1.0000 . ?
C1 C2 1.5282(19) . ?
C1 P1 1.8642(14) . ?
C1 P2 1.8752(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.4576(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(2) . ?
C3 N1 1.4649(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.537(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 Si1 1.8424(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.495(2) . ?
C6 O1 1.424(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(2) . ?
C8 O2 1.4198(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.501(3) . ?
C10 C11A 1.502(5) . ?
C10 O3 1.435(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C13 1.3985(19) . ?
C12 C17 1.397(2) . ?
C12 P1 1.8322(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 C23 1.3961(19) . ?
C18 P1 1.8250(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(2) . ?
C24 C29 1.401(2) . ?
C24 P2 1.8372(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3967(19) . ?
C30 C35 1.3914(19) . ?
C30 P2 1.8282(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
Cl1 Ru1 2.4272(3) . ?
N1 H1A 0.88(2) . ?
O1 Si1 1.6358(12) . ?
O2 Si1 1.6288(12) . ?
O3 Si1 1.6358(12) . ?
P1 Ru1 2.3409(3) . ?
P2 Ru1 2.3604(3) . ?
Ru1 Cl1 2.4272(3) 3_676 ?
Ru1 P1 2.3409(3) 3_676 ?
Ru1 P2 2.3604(3) 3_676 ?
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
C1 C2 N1 C3 -177.02(11) . . . . ?
C2 C1 P1 C12 -22.13(12) . . . . ?
C2 C1 P1 C18 85.06(12) . . . . ?
C2 C1 P1 Ru1 -148.43(10) . . . . ?
C2 C1 P2 C24 16.78(13) . . . . ?
C2 C1 P2 C30 -90.40(12) . . . . ?
C2 C1 P2 Ru1 147.47(10) . . . . ?
C3 C4 C5 Si1 -81.19(15) . . . . ?
C4 C3 N1 C2 -174.66(12) . . . . ?
C4 C5 Si1 O1 55.32(13) . . . . ?
C4 C5 Si1 O2 -61.59(13) . . . . ?
C4 C5 Si1 O3 178.42(11) . . . . ?
C6 O1 Si1 C5 176.57(12) . . . . ?
C6 O1 Si1 O2 -61.75(13) . . . . ?
C6 O1 Si1 O3 53.38(14) . . . . ?
C7 C6 O1 Si1 88.47(17) . . . . ?
C8 O2 Si1 C5 -88.51(14) . . . . ?
C8 O2 Si1 O1 152.61(13) . . . . ?
C8 O2 Si1 O3 34.25(15) . . . . ?
C9 C8 O2 Si1 -88.21(17) . . . . ?
C10 O3 Si1 C5 -50.48(16) . . . . ?
C10 O3 Si1 O1 71.23(15) . . . . ?
C10 O3 Si1 O2 -174.29(13) . . . . ?
C11 C10 O3 Si1 117.5(8) . . . . ?
C11A C10 O3 Si1 131.7(10) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C13 C12 C17 C16 -2.2(2) . . . . ?
C13 C12 P1 C1 131.17(12) . . . . ?
C13 C12 P1 C18 20.86(13) . . . . ?
C13 C12 P1 Ru1 -121.12(11) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C12 1.7(2) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C17 C12 P1 C1 -52.86(13) . . . . ?
C17 C12 P1 C18 -163.17(12) . . . . ?
C17 C12 P1 Ru1 54.85(13) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C18 C23 C22 0.3(2) . . . . ?
C19 C18 P1 C1 146.76(12) . . . . ?
C19 C18 P1 C12 -102.22(12) . . . . ?
C19 C18 P1 Ru1 39.52(14) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C23 C18 C19 C20 -0.9(2) . . . . ?
C23 C18 P1 C1 -37.85(13) . . . . ?
C23 C18 P1 C12 73.17(13) . . . . ?
C23 C18 P1 Ru1 -145.10(10) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
C25 C24 P2 C1 118.10(12) . . . . ?
C25 C24 P2 C30 -129.04(12) . . . . ?
C25 C24 P2 Ru1 9.79(14) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C29 -0.3(2) . . . . ?
C27 C28 C29 C24 0.1(2) . . . . ?
C29 C24 C25 C26 -0.3(2) . . . . ?
C29 C24 P2 C1 -63.89(12) . . . . ?
C29 C24 P2 C30 48.98(12) . . . . ?
C29 C24 P2 Ru1 -172.19(9) . . . . ?
C30 C31 C32 C33 0.6(2) . . . . ?
C31 C30 C35 C34 2.1(2) . . . . ?
C31 C30 P2 C1 33.28(14) . . . . ?
C31 C30 P2 C24 -77.54(13) . . . . ?
C31 C30 P2 Ru1 139.13(11) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C35 C30 C31 C32 -2.2(2) . . . . ?
C35 C30 P2 C1 -150.03(11) . . . . ?
C35 C30 P2 C24 99.15(12) . . . . ?
C35 C30 P2 Ru1 -44.18(12) . . . . ?
N1 C3 C4 C5 -70.26(16) . . . . ?
P1 C1 C2 N1 -158.27(10) . . . . ?
P1 C1 P2 C24 -114.69(6) . . . . ?
P1 C1 P2 C30 138.13(6) . . . . ?
P1 C1 P2 Ru1 16.00(5) . . . . ?
P1 C12 C13 C14 176.84(12) . . . . ?
P1 C12 C17 C16 -178.23(11) . . . . ?
P1 C18 C19 C20 174.60(13) . . . . ?
P1 C18 C23 C22 -175.09(12) . . . . ?
P2 C1 C2 N1 82.21(14) . . . . ?
P2 C1 P1 C12 110.14(6) . . . . ?
P2 C1 P1 C18 -142.67(6) . . . . ?
P2 C1 P1 Ru1 -16.16(5) . . . . ?
P2 C24 C25 C26 177.72(11) . . . . ?
P2 C24 C29 C28 -177.80(11) . . . . ?
P2 C30 C31 C32 174.47(11) . . . . ?
P2 C30 C35 C34 -174.76(12) . . . . ?
