#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:00:11 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704360.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_7704360
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            'C33 H56 O2.5 P2 Ru'
_chemical_formula_weight         655.78
_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-2014
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.329(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5466(8)
_cell_length_b                   11.6310(8)
_cell_length_c                   27.2772(19)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.82
_cell_volume                     3310.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_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  0.0175
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21639
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.889
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0251
_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)+(0.0196P)²+3.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7040
_reflns_number_total             7811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01431a2.cif
_cod_data_source_block           nw53_0m
_cod_depositor_comments
'Adding full bibliography for 7704358--7704361.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H56 O2.50 P2 Ru'
_cod_database_code               7704360
_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.
;
_shelxl_version_number           2014-3
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 0.27746(2) 0.65735(2) 0.13014(2) 0.00952(4) Uani 1 1 d . . . . .
O1 O 0.37300(15) 0.66684(14) 0.02998(5) 0.0371(4) Uani 1 1 d . . . . .
P1 P 0.08861(4) 0.76407(3) 0.10768(2) 0.01064(8) Uani 1 1 d . . . . .
C1 C 0.21613(17) 0.71532(16) 0.39557(6) 0.0215(4) Uani 1 1 d . . . . .
H1 H 0.2636 0.7223 0.4278 0.026 Uiso 1 1 calc R U . . .
C2 C 0.11643(18) 0.79003(16) 0.38029(7) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.0941 0.8478 0.4021 0.027 Uiso 1 1 calc R U . . .
P2 P 0.40716(4) 0.50175(3) 0.16200(2) 0.01081(8) Uani 1 1 d . . . . .
O2 O 0.44969(13) 0.85392(11) 0.17654(5) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.04892(17) 0.78014(15) 0.33271(6) 0.0189(3) Uani 1 1 d . . . . .
H3 H -0.0185 0.8326 0.3221 0.023 Uiso 1 1 calc R U . . .
C4 C 0.07840(15) 0.69457(14) 0.30037(6) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.00719(15) 0.68772(15) 0.24835(6) 0.0147(3) Uani 1 1 d . . . . .
H5A H -0.0653 0.7426 0.2451 0.018 Uiso 1 1 calc R U . . .
H5AB H -0.0290 0.6095 0.2427 0.018 Uiso 1 1 calc R U . . .
C6 C 0.09170(14) 0.71458(14) 0.20753(6) 0.0119(3) Uani 1 1 d . . . . .
H6 H 0.1479 0.7818 0.2184 0.014 Uiso 1 1 calc R U . . .
C7 C 0.17638(14) 0.61461(13) 0.19418(5) 0.0104(3) Uani 1 1 d . . . . .
H7 H 0.1157 0.5510 0.1824 0.013 Uiso 1 1 calc R U . . .
C8 C 0.27021(14) 0.56321(14) 0.23731(6) 0.0118(3) Uani 1 1 d . . . . .
H8 H 0.3368 0.6223 0.2487 0.014 Uiso 1 1 calc R U . . .
C9 C 0.20997(15) 0.52193(14) 0.28272(6) 0.0150(3) Uani 1 1 d . . . . .
H9A H 0.1308 0.4784 0.2708 0.018 Uiso 1 1 calc R U . . .
H9AB H 0.2704 0.4685 0.3023 0.018 Uiso 1 1 calc R U . . .
C12 C 0.00051(14) 0.74809(14) 0.16056(6) 0.0132(3) Uani 1 1 d . . . . .
H12A H -0.0427 0.8214 0.1663 0.016 Uiso 1 1 calc R U . . .
H12B H -0.0661 0.6882 0.1530 0.016 Uiso 1 1 calc R U . . .
C11 C 0.24668(16) 0.62990(16) 0.36364(6) 0.0181(3) Uani 1 1 d . . . . .
H11 H 0.3159 0.5792 0.3742 0.022 Uiso 1 1 calc R U . . .
C10 C 0.17742(15) 0.61732(14) 0.31625(6) 0.0138(3) Uani 1 1 d . . . . .
C14 C 0.10907(16) 0.92499(14) 0.10065(6) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.33691(15) 0.45926(14) 0.21708(6) 0.0135(3) Uani 1 1 d . . . . .
H13A H 0.2739 0.3968 0.2083 0.016 Uiso 1 1 calc R U . . .
H13B H 0.4050 0.4301 0.2429 0.016 Uiso 1 1 calc R U . . .
C15 C 0.21481(17) 0.94860(15) 0.06874(7) 0.0215(4) Uani 1 1 d . . . . .
H15A H 0.1912 0.9137 0.0360 0.032 Uiso 1 1 calc R U . . .
H15B H 0.2957 0.9154 0.0848 0.032 Uiso 1 1 calc R U . . .
H15C H 0.2250 1.0318 0.0651 0.032 Uiso 1 1 calc R U . . .
C16 C -0.01203(18) 0.98975(16) 0.07839(7) 0.0237(4) Uani 1 1 d . . . . .
H16A H -0.0345 0.9687 0.0434 0.036 Uiso 1 1 calc R U . . .
H16B H 0.0036 1.0727 0.0811 0.036 Uiso 1 1 calc R U . . .
H16C H -0.0827 0.9693 0.0964 0.036 Uiso 1 1 calc R U . . .
C17 C 0.15045(18) 0.97625(15) 0.15276(7) 0.0208(3) Uani 1 1 d . . . . .
H17A H 0.1756 1.0568 0.1497 0.031 Uiso 1 1 calc R U . . .
H17B H 0.2233 0.9326 0.1698 0.031 Uiso 1 1 calc R U . . .
H17C H 0.0788 0.9720 0.1719 0.031 Uiso 1 1 calc R U . . .
C30 C 0.34032(16) 0.66672(16) 0.06824(7) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.58666(16) 0.60794(16) 0.23339(6) 0.0188(3) Uani 1 1 d . . . . .
H29A H 0.6750 0.6332 0.2442 0.028 Uiso 1 1 calc R U . . .
H29B H 0.5567 0.5628 0.2598 0.028 Uiso 1 1 calc R U . . .
H29C H 0.5314 0.6753 0.2260 0.028 Uiso 1 1 calc R U . . .
C28 C 0.64188(16) 0.60252(17) 0.14750(7) 0.0221(4) Uani 1 1 d . . . . .
H28A H 0.6422 0.5557 0.1176 0.033 Uiso 1 1 calc R U . . .
H28B H 0.7300 0.6235 0.1610 0.033 Uiso 1 1 calc R U . . .
H28C H 0.5916 0.6725 0.1391 0.033 Uiso 1 1 calc R U . . .
C27 C 0.66563(16) 0.42761(17) 0.20182(7) 0.0217(4) Uani 1 1 d . . . . .
H27A H 0.6731 0.3807 0.1725 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6262 0.3819 0.2258 0.033 Uiso 1 1 calc R U . . .
H27C H 0.7510 0.4528 0.2170 0.033 Uiso 1 1 calc R U . . .
C26 C 0.58185(15) 0.53328(15) 0.18642(6) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.26226(18) 0.34712(16) 0.09667(7) 0.0244(4) Uani 1 1 d . . . . .
H25A H 0.2399 0.4076 0.0719 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2027 0.3496 0.1211 0.037 Uiso 1 1 calc R U . . .
H25C H 0.2565 0.2719 0.0803 0.037 Uiso 1 1 calc R U . . .
C24 C 0.48603(19) 0.37955(17) 0.08246(7) 0.0245(4) Uani 1 1 d . . . . .
H24A H 0.4721 0.3145 0.0595 0.037 Uiso 1 1 calc R U . . .
H24B H 0.5760 0.3813 0.0977 0.037 Uiso 1 1 calc R U . . .
H24C H 0.4648 0.4514 0.0643 0.037 Uiso 1 1 calc R U . . .
C23 C 0.43628(17) 0.25700(15) 0.15389(7) 0.0212(4) Uani 1 1 d . . . . .
H23A H 0.4308 0.1900 0.1319 0.032 Uiso 1 1 calc R U . . .
H23B H 0.3771 0.2472 0.1781 0.032 Uiso 1 1 calc R U . . .
H23C H 0.5240 0.2644 0.1712 0.032 Uiso 1 1 calc R U . . .
C22 C 0.40000(16) 0.36633(14) 0.12296(6) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.02002(19) 0.73011(18) 0.00485(7) 0.0260(4) Uani 1 1 d . . . . .
H21A H -0.0367 0.6930 -0.0222 0.039 Uiso 1 1 calc R U . . .
H21B H 0.1067 0.6985 0.0066 0.039 Uiso 1 1 calc R U . . .
H21C H 0.0222 0.8131 -0.0012 0.039 Uiso 1 1 calc R U . . .
C20 C -0.16638(17) 0.75849(18) 0.05168(7) 0.0250(4) Uani 1 1 d . . . . .
H20A H -0.1660 0.8391 0.0413 0.037 Uiso 1 1 calc R U . . .
H20B H -0.1933 0.7536 0.0845 0.037 Uiso 1 1 calc R U . . .
H20C H -0.2262 0.7148 0.0278 0.037 Uiso 1 1 calc R U . . .
C19 C -0.04486(17) 0.57690(15) 0.05984(7) 0.0221(4) Uani 1 1 d . . . . .
H19A H -0.1105 0.5480 0.0336 0.033 Uiso 1 1 calc R U . . .
H19B H -0.0704 0.5604 0.0923 0.033 Uiso 1 1 calc R U . . .
H19C H 0.0370 0.5391 0.0574 0.033 Uiso 1 1 calc R U . . .
O3 O 0.4994(3) 1.0471(3) 0.05361(14) 0.0489(10) Uani 0.5 1 d D . P A -1
C32 C 0.4413(4) 1.0151(4) -0.02885(16) 0.0250(4) Uani 0.5 1 d D . P A -1
H32A H 0.4527 1.0372 -0.0630 0.030 Uiso 0.5 1 calc R U P A -1
H32B H 0.3497 0.9964 -0.0290 0.030 Uiso 0.5 1 calc R U P A -1
C34 C 0.5160(5) 0.9149(4) -0.01502(15) 0.0245(4) Uani 0.5 1 d D . P A -1
H34A H 0.5871 0.9058 -0.0348 0.029 Uiso 0.5 1 calc R U P A -1
H34B H 0.4631 0.8443 -0.0175 0.029 Uiso 0.5 1 calc R U P A -1
C35 C 0.5689(4) 0.9506(4) 0.04397(14) 0.0260(4) Uani 0.5 1 d D . P A -1
H35A H 0.5542 0.8870 0.0666 0.031 Uiso 0.5 1 calc R U P A -1
H35B H 0.6617 0.9682 0.0483 0.031 Uiso 0.5 1 calc R U P A -1
C36 C 0.4731(4) 1.1072(4) 0.00212(16) 0.0244(4) Uani 0.5 1 d D . P A -1
H36A H 0.4015 1.1627 0.0006 0.029 Uiso 0.5 1 calc R U P A -1
H36B H 0.5504 1.1472 -0.0059 0.029 Uiso 0.5 1 calc R U P A -1
C18 C -0.03019(15) 0.70789(15) 0.05389(6) 0.0155(3) Uani 1 1 d . . . . .
C100 C 0.38238(15) 0.77976(15) 0.16158(6) 0.0162(3) Uani 1 1 d . . . . .
H100 H 0.192(2) 0.557(2) 0.1057(9) 0.036(6) 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'
H H 0.0000 0.0000 '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_
_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
C30 Ru1 C100 95.80(8) . . ?
C30 Ru1 C7 167.02(7) . . ?
C100 Ru1 C7 97.17(6) . . ?
C30 Ru1 P1 97.43(5) . . ?
C100 Ru1 P1 97.82(5) . . ?
C7 Ru1 P1 80.72(4) . . ?
C30 Ru1 P2 96.48(5) . . ?
C100 Ru1 P2 97.94(5) . . ?
C7 Ru1 P2 81.83(4) . . ?
P1 Ru1 P2 157.764(15) . . ?
C30 Ru1 H100 85.3(9) . . ?
C100 Ru1 H100 178.8(9) . . ?
C7 Ru1 H100 81.7(9) . . ?
P1 Ru1 H100 82.5(9) . . ?
P2 Ru1 H100 81.4(9) . . ?
C12 P1 C14 104.92(7) . . ?
C12 P1 C18 102.69(7) . . ?
C14 P1 C18 109.44(7) . . ?
C12 P1 Ru1 104.36(5) . . ?
C14 P1 Ru1 116.28(5) . . ?
C18 P1 Ru1 117.26(5) . . ?
C2 C1 C11 119.74(16) . . ?
C2 C1 H1 120.1 . . ?
C11 C1 H1 120.1 . . ?
C1 C2 C3 119.59(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C13 P2 C22 104.35(8) . . ?
C13 P2 C26 104.50(7) . . ?
C22 P2 C26 108.33(7) . . ?
C13 P2 Ru1 103.12(5) . . ?
C22 P2 Ru1 117.18(5) . . ?
C26 P2 Ru1 117.52(6) . . ?
C2 C3 C4 121.20(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C10 119.17(15) . . ?
C3 C4 C5 120.44(15) . . ?
C10 C4 C5 120.36(14) . . ?
C4 C5 C6 113.82(13) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5AB 108.8 . . ?
C6 C5 H5AB 108.8 . . ?
H5A C5 H5AB 107.7 . . ?
C12 C6 C7 107.96(12) . . ?
C12 C6 C5 107.07(12) . . ?
C7 C6 C5 115.42(13) . . ?
C12 C6 H6 108.7 . . ?
C7 C6 H6 108.7 . . ?
C5 C6 H6 108.7 . . ?
C6 C7 C8 116.20(12) . . ?
C6 C7 Ru1 112.08(10) . . ?
C8 C7 Ru1 110.90(9) . . ?
C6 C7 H7 105.6 . . ?
C8 C7 H7 105.6 . . ?
Ru1 C7 H7 105.6 . . ?
C13 C8 C7 107.85(12) . . ?
C13 C8 C9 107.74(13) . . ?
C7 C8 C9 115.96(12) . . ?
C13 C8 H8 108.4 . . ?
C7 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C10 C9 C8 114.38(13) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
C8 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
C6 C12 P1 110.74(10) . . ?
C6 C12 H12A 109.5 . . ?
P1 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C1 C11 C10 121.14(16) . . ?
C1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C10 C4 119.11(16) . . ?
C11 C10 C9 120.23(15) . . ?
C4 C10 C9 120.67(14) . . ?
C16 C14 C15 108.66(14) . . ?
C16 C14 C17 106.46(14) . . ?
C15 C14 C17 108.72(14) . . ?
C16 C14 P1 115.16(12) . . ?
C15 C14 P1 109.66(11) . . ?
C17 C14 P1 107.99(11) . . ?
C8 C13 P2 109.94(11) . . ?
C8 C13 H13A 109.7 . . ?
P2 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
P2 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C30 Ru1 175.70(18) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C26 C28 109.22(14) . . ?
C27 C26 C29 105.95(14) . . ?
C28 C26 C29 108.12(15) . . ?
C27 C26 P2 115.53(12) . . ?
C28 C26 P2 109.48(11) . . ?
C29 C26 P2 108.25(11) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C22 C25 107.17(14) . . ?
C24 C22 C23 110.50(14) . . ?
C25 C22 C23 106.11(14) . . ?
C24 C22 P2 109.95(12) . . ?
C25 C22 P2 109.88(11) . . ?
C23 C22 P2 113.01(11) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 O3 C36 102.8(3) . . ?
C36 C32 C34 113.4(4) . . ?
C36 C32 H32A 108.9 . . ?
C34 C32 H32A 108.9 . . ?
C36 C32 H32B 108.9 . . ?
C34 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C34 C35 98.4(4) . . ?
C32 C34 H34A 112.1 . . ?
C35 C34 H34A 112.1 . . ?
C32 C34 H34B 112.1 . . ?
C35 C34 H34B 112.1 . . ?
H34A C34 H34B 109.7 . . ?
O3 C35 C34 105.7(3) . . ?
O3 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C32 C36 O3 101.5(3) . . ?
C32 C36 H36A 111.5 . . ?
O3 C36 H36A 111.5 . . ?
C32 C36 H36B 111.5 . . ?
O3 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C21 C18 C19 108.15(15) . . ?
C21 C18 C20 109.81(14) . . ?
C19 C18 C20 105.87(14) . . ?
C21 C18 P1 110.10(12) . . ?
C19 C18 P1 108.85(11) . . ?
C20 C18 P1 113.82(12) . . ?
O2 C100 Ru1 173.94(15) . . ?
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 C30 1.9042(17) . ?
Ru1 C100 1.9268(17) . ?
Ru1 C7 2.2305(15) . ?
Ru1 P1 2.3515(4) . ?
Ru1 P2 2.3573(4) . ?
Ru1 H100 1.57(2) . ?
O1 C30 1.145(2) . ?
P1 C12 1.8346(16) . ?
P1 C14 1.8969(17) . ?
P1 C18 1.9020(16) . ?
C1 C2 1.381(3) . ?
C1 C11 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
P2 C13 1.8367(16) . ?
P2 C22 1.8966(17) . ?
P2 C26 1.9019(16) . ?
O2 C100 1.153(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C10 1.398(2) . ?
C4 C5 1.508(2) . ?
C5 C6 1.555(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C12 1.537(2) . ?
C6 C7 1.542(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.544(2) . ?
C7 H7 1.0000 . ?
C8 C13 1.541(2) . ?
C8 C9 1.548(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.509(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.397(2) . ?
C11 H11 0.9500 . ?
C14 C16 1.531(2) . ?
C14 C15 1.536(2) . ?
C14 C17 1.545(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 C26 1.542(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C26 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C26 1.536(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C22 1.540(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C22 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 C22 1.543(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 C18 1.530(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 C18 1.545(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.542(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O3 C35 1.386(5) . ?
O3 C36 1.557(5) . ?
C32 C36 1.375(6) . ?
C32 C34 1.426(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.677(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13B O2 0.99 2.64 3.618(2) 168.4 2_645
C17 H17B O2 0.98 2.54 3.437(2) 152.3 .
C29 H29C O2 0.98 2.56 3.468(2) 154.4 .
C13 H13B O2 0.99 2.64 3.618(2) 168.4 2_645
C17 H17B O2 0.98 2.54 3.437(2) 152.3 .
C29 H29C O2 0.98 2.56 3.468(2) 154.4 .
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
C11 C1 C2 C3 -1.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C10 0.2(2) . . . . ?
C2 C3 C4 C5 -177.89(15) . . . . ?
C3 C4 C5 C6 113.00(17) . . . . ?
C10 C4 C5 C6 -65.0(2) . . . . ?
C4 C5 C6 C12 -159.41(14) . . . . ?
C4 C5 C6 C7 80.40(17) . . . . ?
C12 C6 C7 C8 -176.65(13) . . . . ?
C5 C6 C7 C8 -56.93(18) . . . . ?
C12 C6 C7 Ru1 54.40(14) . . . . ?
C5 C6 C7 Ru1 174.11(10) . . . . ?
C6 C7 C8 C13 175.46(13) . . . . ?
Ru1 C7 C8 C13 -55.02(14) . . . . ?
C6 C7 C8 C9 54.60(19) . . . . ?
Ru1 C7 C8 C9 -175.88(11) . . . . ?
C13 C8 C9 C10 161.82(13) . . . . ?
C7 C8 C9 C10 -77.26(17) . . . . ?
C7 C6 C12 P1 -48.01(15) . . . . ?
C5 C6 C12 P1 -172.86(11) . . . . ?
C14 P1 C12 C6 -101.28(12) . . . . ?
C18 P1 C12 C6 144.32(11) . . . . ?
Ru1 P1 C12 C6 21.48(12) . . . . ?
C2 C1 C11 C10 -0.6(3) . . . . ?
C1 C11 C10 C4 2.0(2) . . . . ?
C1 C11 C10 C9 -178.32(15) . . . . ?
C3 C4 C10 C11 -1.8(2) . . . . ?
C5 C4 C10 C11 176.27(14) . . . . ?
C3 C4 C10 C9 178.55(15) . . . . ?
C5 C4 C10 C9 -3.4(2) . . . . ?
C8 C9 C10 C11 -110.83(16) . . . . ?
C8 C9 C10 C4 68.81(19) . . . . ?
C12 P1 C14 C16 -74.33(14) . . . . ?
C18 P1 C14 C16 35.25(14) . . . . ?
Ru1 P1 C14 C16 170.97(11) . . . . ?
C12 P1 C14 C15 162.78(12) . . . . ?
C18 P1 C14 C15 -87.65(13) . . . . ?
Ru1 P1 C14 C15 48.08(13) . . . . ?
C12 P1 C14 C17 44.46(13) . . . . ?
C18 P1 C14 C17 154.04(11) . . . . ?
Ru1 P1 C14 C17 -70.24(12) . . . . ?
C7 C8 C13 P2 52.70(14) . . . . ?
C9 C8 C13 P2 178.58(10) . . . . ?
C22 P2 C13 C8 -149.56(11) . . . . ?
C26 P2 C13 C8 96.77(11) . . . . ?
Ru1 P2 C13 C8 -26.62(11) . . . . ?
C13 P2 C22 C24 -165.43(11) . . . . ?
C26 P2 C22 C24 -54.52(13) . . . . ?
Ru1 P2 C22 C24 81.32(12) . . . . ?
C13 P2 C22 C25 76.85(13) . . . . ?
C26 P2 C22 C25 -172.23(12) . . . . ?
Ru1 P2 C22 C25 -36.40(14) . . . . ?
C13 P2 C22 C23 -41.45(14) . . . . ?
C26 P2 C22 C23 69.47(14) . . . . ?
Ru1 P2 C22 C23 -154.70(10) . . . . ?
C36 C32 C34 C35 19.1(5) . . . . ?
C36 O3 C35 C34 -30.9(4) . . . . ?
C32 C34 C35 O3 10.1(5) . . . . ?
C34 C32 C36 O3 -38.5(5) . . . . ?
C35 O3 C36 C32 42.7(4) . . . . ?
