#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:55:22 +0300 (Wed, 05 May 2021) $
#$Revision: 264853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560265.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_1560265
loop_
_publ_author_name
'León, Félix'
'Comas-Vives, Aleix'
'Álvarez, Eleuterio'
'Pizzano, Antonio'
_publ_section_title
;
 A combined experimental and computational study to decipher complexity in
 the asymmetric hydrogenation of imines with Ru catalysts bearing
 atropisomerizable ligands
;
_journal_issue                   7
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2497
_journal_page_last               2511
_journal_paper_doi               10.1039/D0CY02390F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C49 H56 Cl2 N2 O5 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C50 H58 Cl4 N2 O5 P2 Ru'
_chemical_formula_weight         1071.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.604(14)
_cell_length_b                   12.869(4)
_cell_length_c                   29.396(14)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.26
_cell_measurement_theta_min      2.53
_cell_volume                     10176(8)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48983
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         1.382
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 2330 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.32(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         14744
_refine_ls_number_restraints     1925
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                8293
_reflns_number_total             14744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy02390f2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 1560262--1560266.cif.'
_cod_original_cell_volume        10175(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1560265
_shelx_shelxl_version_number     2016/6
_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_min   0.940
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ru1A Ru 0.60008(3) 0.32356(7) 0.91410(3) 0.0372(3) Uani 1 1 d . U . . .
Cl1A Cl 0.51983(12) 0.2846(3) 0.91217(12) 0.0603(9) Uani 1 1 d . U . . .
Cl2A Cl 0.68759(11) 0.3403(2) 0.93417(11) 0.0509(8) Uani 1 1 d . U . . .
P1A P 0.57949(12) 0.2698(2) 0.83725(11) 0.0392(8) Uani 1 1 d . U . . .
P2A P 0.56748(13) 0.4729(2) 0.87364(12) 0.0457(9) Uani 1 1 d . U . . .
O1A O 0.5396(3) 0.3431(5) 0.7945(3) 0.0413(18) Uani 1 1 d . U . . .
O2A O 0.5525(3) 0.1638(5) 0.8147(3) 0.0380(17) Uani 1 1 d . U . . .
O3A O 0.6435(3) -0.1563(6) 0.9432(3) 0.061(2) Uani 1 1 d . U . . .
O4A O 0.6243(3) 0.2646(6) 0.8186(3) 0.0415(17) Uani 1 1 d . U . . .
O5A O 0.6883(3) -0.0501(7) 0.7345(3) 0.065(2) Uani 1 1 d . U . . .
N1A N 0.6183(3) 0.3757(6) 0.9887(3) 0.039(2) Uani 1 1 d . U . . .
H1A1 H 0.648079 0.409386 1.000751 0.047 Uiso 1 1 calc R U . . .
H1A2 H 0.594732 0.420781 0.988816 0.047 Uiso 1 1 calc R U . . .
N2A N 0.6212(3) 0.1768(7) 0.9524(3) 0.045(2) Uani 1 1 d . U . . .
H2A1 H 0.593590 0.137249 0.945193 0.054 Uiso 1 1 calc R U . . .
H2A2 H 0.641566 0.142342 0.941363 0.054 Uiso 1 1 calc R U . . .
C1A C 0.5717(2) 0.0674(5) 0.8395(2) 0.042(2) Uani 1 1 d G U . . .
C2A C 0.6205(3) 0.0458(5) 0.8475(2) 0.036(2) Uani 1 1 d G U . . .
C3A C 0.6467(2) -0.0324(6) 0.8807(3) 0.041(2) Uani 1 1 d G U . . .
H3A H 0.679983 -0.047231 0.886166 0.049 Uiso 1 1 calc R U . . .
C4A C 0.6241(3) -0.0890(5) 0.9057(3) 0.052(3) Uani 1 1 d G U . . .
C5A C 0.5753(3) -0.0674(6) 0.8977(3) 0.050(3) Uani 1 1 d G U . . .
H5A H 0.559887 -0.106070 0.914842 0.060 Uiso 1 1 calc R U . . .
C6A C 0.5491(2) 0.0108(6) 0.8646(3) 0.049(2) Uani 1 1 d G U . . .
C7A C 0.6908(5) -0.1959(10) 0.9504(5) 0.076(4) Uani 1 1 d . U . . .
H7A1 H 0.689258 -0.222272 0.918497 0.114 Uiso 1 1 calc R U . . .
H7A2 H 0.700165 -0.252470 0.974944 0.114 Uiso 1 1 calc R U . . .
H7A3 H 0.715616 -0.140300 0.962662 0.114 Uiso 1 1 calc R U . . .
C8A C 0.4863(4) 0.0113(10) 0.8455(5) 0.052(3) Uani 1 1 d . U . . .
C9A C 0.4771(5) 0.0154(12) 0.8900(5) 0.081(4) Uani 1 1 d . U . . .
H9A1 H 0.485312 0.084801 0.904966 0.121 Uiso 1 1 calc R U . . .
H9A2 H 0.497710 -0.036489 0.914148 0.121 Uiso 1 1 calc R U . . .
H9A3 H 0.441902 0.000712 0.881158 0.121 Uiso 1 1 calc R U . . .
C10A C 0.4683(5) -0.0886(10) 0.8200(5) 0.075(4) Uani 1 1 d . U . . .
H10A H 0.435373 -0.103677 0.818841 0.112 Uiso 1 1 calc R U . . .
H10B H 0.491472 -0.144000 0.838297 0.112 Uiso 1 1 calc R U . . .
H10C H 0.465995 -0.084728 0.785785 0.112 Uiso 1 1 calc R U . . .
C11A C 0.4616(4) 0.0955(10) 0.8111(5) 0.058(3) Uani 1 1 d . U . . .
H11A H 0.426539 0.097984 0.805259 0.087 Uiso 1 1 calc R U . . .
H11B H 0.464029 0.083661 0.779220 0.087 Uiso 1 1 calc R U . . .
H11C H 0.477651 0.161566 0.825511 0.087 Uiso 1 1 calc R U . . .
C12A C 0.6400(3) 0.1879(5) 0.7968(2) 0.037(2) Uani 1 1 d G U . . .
C13A C 0.6406(2) 0.0851(6) 0.8115(2) 0.039(2) Uani 1 1 d G U . . .
C14A C 0.6586(3) 0.0078(4) 0.7904(3) 0.042(2) Uani 1 1 d G U . . .
H14A H 0.658977 -0.062492 0.800493 0.050 Uiso 1 1 calc R U . . .
C15A C 0.6760(3) 0.0334(5) 0.7547(3) 0.046(2) Uani 1 1 d G U . . .
C16A C 0.6754(2) 0.1362(6) 0.7400(2) 0.041(2) Uani 1 1 d G U . . .
H16A H 0.687309 0.153709 0.715558 0.050 Uiso 1 1 calc R U . . .
C17A C 0.6574(3) 0.2135(4) 0.7611(2) 0.038(2) Uani 1 1 d G U . . .
C18A C 0.6936(6) -0.0404(12) 0.6916(6) 0.086(5) Uani 1 1 d . U . . .
H18A H 0.664379 -0.005231 0.666704 0.130 Uiso 1 1 calc R U . . .
H18B H 0.696808 -0.109460 0.679224 0.130 Uiso 1 1 calc R U . . .
H18C H 0.723441 0.000534 0.697584 0.130 Uiso 1 1 calc R U . . .
C19A C 0.6625(4) 0.3293(9) 0.7481(4) 0.045(2) Uani 1 1 d . U . . .
C20A C 0.6114(4) 0.3803(9) 0.7300(5) 0.060(3) Uani 1 1 d . U . . .
H20A H 0.605497 0.402549 0.758911 0.091 Uiso 1 1 calc R U . . .
H20B H 0.585799 0.330263 0.710161 0.091 Uiso 1 1 calc R U . . .
H20C H 0.610169 0.440811 0.709253 0.091 Uiso 1 1 calc R U . . .
C21A C 0.6759(5) 0.3405(10) 0.7032(5) 0.063(3) Uani 1 1 d . U . . .
H21A H 0.677241 0.414389 0.695715 0.094 Uiso 1 1 calc R U . . .
H21B H 0.650558 0.305869 0.673970 0.094 Uiso 1 1 calc R U . . .
H21C H 0.708347 0.308518 0.711160 0.094 Uiso 1 1 calc R U . . .
C22A C 0.7000(4) 0.3828(9) 0.7921(4) 0.050(3) Uani 1 1 d . U . . .
H22A H 0.731857 0.346132 0.803146 0.075 Uiso 1 1 calc R U . . .
H22B H 0.689048 0.383413 0.819245 0.075 Uiso 1 1 calc R U . . .
H22C H 0.704070 0.454393 0.783026 0.075 Uiso 1 1 calc R U . . .
C23A C 0.5176(4) 0.4219(8) 0.8112(4) 0.040(2) Uani 1 1 d . U . . .
H23A H 0.488816 0.394004 0.816247 0.048 Uiso 1 1 calc R U . . .
H23B H 0.505750 0.478704 0.786296 0.048 Uiso 1 1 calc R U . . .
C24A C 0.5971(3) 0.5700(6) 0.8504(3) 0.054(3) Uani 1 1 d G U . . .
C25A C 0.5707(3) 0.6495(7) 0.8183(3) 0.066(3) Uani 1 1 d G U . . .
H25A H 0.536247 0.658071 0.809869 0.079 Uiso 1 1 calc R U . . .
C26A C 0.5947(3) 0.7165(6) 0.7985(3) 0.073(3) Uani 1 1 d G U . . .
H26A H 0.576661 0.770888 0.776566 0.088 Uiso 1 1 calc R U . . .
C27A C 0.6451(4) 0.7041(6) 0.8108(3) 0.076(3) Uani 1 1 d G U . . .
H27A H 0.661512 0.749862 0.797307 0.092 Uiso 1 1 calc R U . . .
C28A C 0.6715(3) 0.6246(7) 0.8429(4) 0.075(3) Uani 1 1 d G U . . .
H28A H 0.705951 0.616019 0.851350 0.090 Uiso 1 1 calc R U . . .
C29A C 0.6475(3) 0.5575(6) 0.8627(3) 0.070(3) Uani 1 1 d G U . . .
H29A H 0.665538 0.503201 0.884653 0.084 Uiso 1 1 calc R U . . .
C30A C 0.5328(3) 0.5580(7) 0.8988(3) 0.061(3) Uani 1 1 d G U . . .
C31A C 0.5549(3) 0.6444(7) 0.9280(3) 0.073(3) Uani 1 1 d G U . . .
H31A H 0.588307 0.661818 0.934920 0.087 Uiso 1 1 calc R U . . .
C32A C 0.5280(4) 0.7054(6) 0.9470(3) 0.083(3) Uani 1 1 d G U . . .
H32A H 0.543094 0.764518 0.966932 0.100 Uiso 1 1 calc R U . . .
C33A C 0.4791(4) 0.6800(7) 0.9368(3) 0.081(3) Uani 1 1 d G U . . .
H33A H 0.460740 0.721708 0.949801 0.097 Uiso 1 1 calc R U . . .
C34A C 0.4570(3) 0.5936(8) 0.9076(4) 0.081(3) Uani 1 1 d G U . . .
H34A H 0.423598 0.576197 0.900659 0.097 Uiso 1 1 calc R U . . .
C35A C 0.4839(3) 0.5326(6) 0.8886(3) 0.075(3) Uani 1 1 d G U . . .
H35A H 0.468810 0.473496 0.868646 0.090 Uiso 1 1 calc R U . . .
C36A C 0.6213(4) 0.2790(9) 1.0227(4) 0.042(2) Uani 1 1 d . U . . .
H36A H 0.586369 0.255349 1.013213 0.051 Uiso 1 1 calc R U . . .
C37A C 0.6435(3) 0.3029(6) 1.0792(2) 0.044(2) Uani 1 1 d G U . . .
C38A C 0.6932(3) 0.3301(6) 1.1052(3) 0.058(3) Uani 1 1 d G U . . .
H38A H 0.714856 0.328960 1.088770 0.070 Uiso 1 1 calc R U . . .
C39A C 0.7113(2) 0.3588(6) 1.1553(3) 0.064(3) Uani 1 1 d G U . . .
H39A H 0.745270 0.377386 1.173062 0.077 Uiso 1 1 calc R U . . .
C40A C 0.6797(3) 0.3604(6) 1.1794(2) 0.066(3) Uani 1 1 d G U . . .
H40A H 0.692013 0.380074 1.213596 0.079 Uiso 1 1 calc R U . . .
C41A C 0.6300(3) 0.3332(7) 1.1534(3) 0.072(3) Uani 1 1 d G U . . .
H41A H 0.608341 0.334336 1.169838 0.086 Uiso 1 1 calc R U . . .
C42A C 0.6119(2) 0.3045(6) 1.1033(3) 0.057(3) Uani 1 1 d G U . . .
H42A H 0.577926 0.285910 1.085545 0.068 Uiso 1 1 calc R U . . .
C43A C 0.6476(4) 0.1915(8) 1.0082(4) 0.045(2) Uani 1 1 d . U . . .
H43A H 0.682291 0.214915 1.016161 0.054 Uiso 1 1 calc R U . . .
C44A C 0.6506(3) 0.0862(5) 1.0335(3) 0.047(2) Uani 1 1 d G U . . .
C45A C 0.6965(3) 0.0374(6) 1.0568(3) 0.054(3) Uani 1 1 d G U . . .
H45A H 0.725408 0.069044 1.056598 0.065 Uiso 1 1 calc R U . . .
C46A C 0.7001(3) -0.0576(6) 1.0806(3) 0.073(3) Uani 1 1 d G U . . .
H46A H 0.731459 -0.090981 1.096537 0.087 Uiso 1 1 calc R U . . .
C47A C 0.6578(4) -0.1039(5) 1.0809(3) 0.074(3) Uani 1 1 d G U . . .
H47A H 0.660272 -0.168837 1.097122 0.089 Uiso 1 1 calc R U . . .
C48A C 0.6119(3) -0.0551(7) 1.0575(3) 0.070(3) Uani 1 1 d G U . . .
H48A H 0.583032 -0.086670 1.057766 0.084 Uiso 1 1 calc R U . . .
C49A C 0.6083(2) 0.0400(7) 1.0338(3) 0.063(3) Uani 1 1 d G U . . .
H49A H 0.576980 0.073356 1.017828 0.076 Uiso 1 1 calc R U . . .
Ru1B Ru 0.90182(5) 0.20674(8) 0.58567(5) 0.0367(3) Uani 1 1 d . U . . .
Cl1B Cl 0.81405(15) 0.1919(4) 0.56515(17) 0.0481(8) Uani 1 1 d . U . . .
Cl2B Cl 0.98221(16) 0.2373(4) 0.58677(18) 0.0528(9) Uani 1 1 d . U . . .
P1B P 0.92152(18) 0.2603(4) 0.66181(19) 0.0384(8) Uani 1 1 d . U . . .
P2B P 0.93537(18) 0.0560(4) 0.62686(19) 0.0430(8) Uani 1 1 d . U . . .
O1B O 0.9624(4) 0.1855(10) 0.7039(4) 0.050(2) Uani 1 1 d . U . . .
O2B O 0.9513(4) 0.3717(8) 0.6857(4) 0.0394(18) Uani 1 1 d . U . . .
O3B O 0.8566(4) 0.7031(9) 0.5601(4) 0.072(3) Uani 1 1 d . U . . .
O4B O 0.8783(4) 0.2593(9) 0.6798(4) 0.0427(18) Uani 1 1 d . U . . .
O5B O 0.8065(5) 0.5793(12) 0.7627(5) 0.073(3) Uani 1 1 d . U . . .
N1B N 0.8806(4) 0.1607(10) 0.5059(4) 0.039(2) Uani 1 1 d . U . . .
H1B1 H 0.908624 0.147207 0.501384 0.047 Uiso 1 1 calc R U . . .
H1B2 H 0.862180 0.101490 0.499187 0.047 Uiso 1 1 calc R U . . .
N2B N 0.8788(5) 0.3490(10) 0.5454(4) 0.038(2) Uani 1 1 d . U . . .
H2B1 H 0.847502 0.364967 0.541776 0.045 Uiso 1 1 calc R U . . .
H2B2 H 0.899446 0.401134 0.563109 0.045 Uiso 1 1 calc R U . . .
C1B C 0.9295(4) 0.4579(7) 0.6582(4) 0.035(2) Uani 1 1 d G U . . .
C2B C 0.8803(4) 0.4809(9) 0.6480(4) 0.047(2) Uani 1 1 d G U . . .
C3B C 0.8563(3) 0.5625(9) 0.6161(4) 0.051(3) Uani 1 1 d G U . . .
H3B H 0.822681 0.578241 0.609099 0.061 Uiso 1 1 calc R U . . .
C4B C 0.8815(4) 0.6212(8) 0.5943(4) 0.051(3) Uani 1 1 d G U . . .
C5B C 0.9307(4) 0.5982(9) 0.6045(4) 0.047(3) Uani 1 1 d G U . . .
H5B H 0.947874 0.638289 0.589671 0.057 Uiso 1 1 calc R U . . .
C6B C 0.9546(3) 0.5166(9) 0.6365(4) 0.040(2) Uani 1 1 d G U . . .
C7B C 0.8039(6) 0.7128(14) 0.5428(7) 0.078(4) Uani 1 1 d . U . . .
H7B1 H 0.787459 0.657925 0.518332 0.117 Uiso 1 1 calc R U . . .
H7B2 H 0.793315 0.780870 0.526983 0.117 Uiso 1 1 calc R U . . .
H7B3 H 0.794934 0.706210 0.571176 0.117 Uiso 1 1 calc R U . . .
C8B C 1.0076(6) 0.5170(15) 0.6510(6) 0.050(3) Uani 1 1 d . U . . .
C9B C 1.0421(6) 0.4276(16) 0.6901(7) 0.067(4) Uani 1 1 d . U . . .
H9B1 H 1.034261 0.424962 0.719333 0.101 Uiso 1 1 calc R U . . .
H9B2 H 1.077278 0.444732 0.700824 0.101 Uiso 1 1 calc R U . . .
H9B3 H 1.035139 0.359828 0.673333 0.101 Uiso 1 1 calc R U . . .
C10B C 1.0293(7) 0.6255(17) 0.6792(8) 0.079(4) Uani 1 1 d . U . . .
H10D H 1.016880 0.682888 0.655205 0.119 Uiso 1 1 calc R U . . .
H10E H 1.065693 0.624173 0.693283 0.119 Uiso 1 1 calc R U . . .
H10F H 1.018452 0.635325 0.706147 0.119 Uiso 1 1 calc R U . . .
C11B C 1.0226(6) 0.5083(15) 0.6039(6) 0.062(3) Uani 1 1 d . U . . .
H11D H 1.002957 0.453262 0.581187 0.093 Uiso 1 1 calc R U . . .
H11E H 1.058064 0.491690 0.616108 0.093 Uiso 1 1 calc R U . . .
H11F H 1.015898 0.574631 0.585859 0.093 Uiso 1 1 calc R U . . .
C12B C 0.8621(4) 0.3406(9) 0.7020(4) 0.043(2) Uani 1 1 d G U . . .
C13B C 0.8599(4) 0.4431(10) 0.6863(3) 0.045(2) Uani 1 1 d G U . . .
C14B C 0.8410(4) 0.5197(7) 0.7069(4) 0.053(3) Uani 1 1 d G U . . .
H14B H 0.839494 0.589727 0.696137 0.063 Uiso 1 1 calc R U . . .
C15B C 0.8242(4) 0.4937(9) 0.7431(4) 0.055(3) Uani 1 1 d G U . . .
C16B C 0.8264(4) 0.3912(11) 0.7588(4) 0.051(3) Uani 1 1 d G U . . .
H16B H 0.814950 0.373480 0.783507 0.061 Uiso 1 1 calc R U . . .
C17B C 0.8454(4) 0.3146(8) 0.7382(4) 0.047(2) Uani 1 1 d G U . . .
C18B C 0.8080(7) 0.5670(17) 0.8118(6) 0.067(4) Uani 1 1 d . U . . .
H18D H 0.789269 0.504671 0.812568 0.100 Uiso 1 1 calc R U . . .
H18E H 0.793073 0.628038 0.820084 0.100 Uiso 1 1 calc R U . . .
H18F H 0.842568 0.559843 0.836286 0.100 Uiso 1 1 calc R U . . .
C19B C 0.8450(6) 0.1992(16) 0.7552(6) 0.056(3) Uani 1 1 d . U . . .
C20B C 0.8969(6) 0.1414(14) 0.7738(6) 0.072(4) Uani 1 1 d . U . . .
H20D H 0.920228 0.172538 0.805323 0.108 Uiso 1 1 calc R U . . .
H20E H 0.910203 0.148217 0.748511 0.108 Uiso 1 1 calc R U . . .
H20F H 0.892442 0.067642 0.779192 0.108 Uiso 1 1 calc R U . . .
C21B C 0.8079(6) 0.1369(15) 0.7072(7) 0.080(4) Uani 1 1 d . U . . .
H21D H 0.817797 0.146982 0.679579 0.120 Uiso 1 1 calc R U . . .
H21E H 0.774003 0.162670 0.697366 0.120 Uiso 1 1 calc R U . . .
H21F H 0.809262 0.062751 0.715273 0.120 Uiso 1 1 calc R U . . .
C22B C 0.8216(7) 0.1910(18) 0.7944(7) 0.076(4) Uani 1 1 d . U . . .
H22D H 0.822695 0.118558 0.805170 0.114 Uiso 1 1 calc R U . . .
H22E H 0.786965 0.214667 0.778978 0.114 Uiso 1 1 calc R U . . .
H22F H 0.840537 0.234575 0.823525 0.114 Uiso 1 1 calc R U . . .
C23B C 0.9841(6) 0.1009(14) 0.6838(6) 0.047(3) Uani 1 1 d . U . . .
H23C H 0.996560 0.043362 0.708200 0.057 Uiso 1 1 calc R U . . .
H23D H 1.012076 0.128362 0.677244 0.057 Uiso 1 1 calc R U . . .
C24B C 0.9667(6) -0.0293(12) 0.6012(6) 0.055(2) Uani 1 1 d . U . . .
C25B C 1.0162(6) -0.0241(12) 0.6091(6) 0.071(3) Uani 1 1 d . U . . .
H25B H 1.036625 0.030580 0.628730 0.086 Uiso 1 1 calc R U . . .
C26B C 1.0371(6) -0.1029(12) 0.5871(6) 0.081(4) Uani 1 1 d . U . . .
H26B H 1.070950 -0.101886 0.592245 0.097 Uiso 1 1 calc R U . . .
C27B C 1.0062(6) -0.1744(13) 0.5602(6) 0.081(4) Uani 1 1 d . U . . .
H27B H 1.019929 -0.231193 0.549578 0.098 Uiso 1 1 calc R U . . .
C28B C 0.9575(6) -0.1749(12) 0.5463(6) 0.076(3) Uani 1 1 d . U . . .
H28B H 0.936478 -0.222077 0.521748 0.091 Uiso 1 1 calc R U . . .
C29B C 0.9385(6) -0.1044(12) 0.5690(6) 0.066(3) Uani 1 1 d . U . . .
H29B H 0.904188 -0.108179 0.561830 0.079 Uiso 1 1 calc R U . . .
C30B C 0.9017(6) -0.0371(11) 0.6511(6) 0.048(2) Uani 1 1 d . U . . .
C31B C 0.9307(6) -0.1202(12) 0.6811(6) 0.063(3) Uani 1 1 d . U . . .
H31B H 0.964205 -0.129171 0.685857 0.076 Uiso 1 1 calc R U . . .
C32B C 0.9093(7) -0.1887(12) 0.7037(6) 0.071(3) Uani 1 1 d . U . . .
H32B H 0.928668 -0.243017 0.724653 0.085 Uiso 1 1 calc R U . . .
C33B C 0.8615(6) -0.1775(12) 0.6956(6) 0.072(3) Uani 1 1 d . U . . .
H33B H 0.848227 -0.221092 0.713177 0.086 Uiso 1 1 calc R U . . .
C34B C 0.8313(6) -0.1056(11) 0.6630(6) 0.067(3) Uani 1 1 d . U . . .
H34B H 0.796747 -0.103416 0.655138 0.080 Uiso 1 1 calc R U . . .
C35B C 0.8538(6) -0.0318(11) 0.6406(6) 0.056(3) Uani 1 1 d . U . . .
H35B H 0.833776 0.020130 0.618269 0.067 Uiso 1 1 calc R U . . .
C36B C 0.8526(4) 0.2408(8) 0.4718(4) 0.038(2) Uani 1 1 d . U . . .
H36B H 0.818775 0.243606 0.471582 0.046 Uiso 1 1 calc R U . . .
C37B C 0.8472(4) 0.2164(10) 0.4213(4) 0.043(2) Uani 1 1 d . U . . .
C38B C 0.8826(5) 0.2248(11) 0.4054(5) 0.057(3) Uani 1 1 d . U . . .
H38B H 0.914447 0.245135 0.429629 0.068 Uiso 1 1 calc R U . . .
C39B C 0.8787(6) 0.2070(12) 0.3561(5) 0.068(3) Uani 1 1 d . U . . .
H39B H 0.906474 0.215923 0.348175 0.082 Uiso 1 1 calc R U . . .
C40B C 0.8348(5) 0.1775(12) 0.3216(5) 0.067(3) Uani 1 1 d . U . . .
H40B H 0.831004 0.162050 0.288603 0.080 Uiso 1 1 calc R U . . .
C41B C 0.7950(6) 0.1693(12) 0.3337(5) 0.067(3) Uani 1 1 d . U . . .
H41B H 0.763504 0.147834 0.309243 0.081 Uiso 1 1 calc R U . . .
C42B C 0.8014(5) 0.1937(12) 0.3841(5) 0.060(3) Uani 1 1 d . U . . .
H42B H 0.773130 0.194086 0.391588 0.071 Uiso 1 1 calc R U . . .
C43B C 0.8795(4) 0.3409(9) 0.4941(4) 0.039(2) Uani 1 1 d . U . . .
H43B H 0.914725 0.335256 0.498406 0.047 Uiso 1 1 calc R U . . .
C44B C 0.8560(5) 0.4355(9) 0.4626(4) 0.038(2) Uani 1 1 d . U . . .
C45B C 0.8099(5) 0.4625(10) 0.4468(5) 0.054(3) Uani 1 1 d . U . . .
H45B H 0.788098 0.414026 0.451558 0.064 Uiso 1 1 calc R U . . .
C46B C 0.7890(5) 0.5562(10) 0.4233(5) 0.062(3) Uani 1 1 d . U . . .
H46B H 0.754609 0.571568 0.412086 0.074 Uiso 1 1 calc R U . . .
C47B C 0.8215(5) 0.6231(11) 0.4178(5) 0.058(3) Uani 1 1 d . U . . .
H47B H 0.809056 0.688487 0.402753 0.069 Uiso 1 1 calc R U . . .
C48B C 0.8696(5) 0.6042(11) 0.4318(5) 0.061(3) Uani 1 1 d . U . . .
H48B H 0.890627 0.654047 0.426655 0.073 Uiso 1 1 calc R U . . .
C49B C 0.8885(5) 0.5071(10) 0.4549(5) 0.055(3) Uani 1 1 d . U . . .
H49B H 0.922634 0.490308 0.465052 0.066 Uiso 1 1 calc R U . . .
Cl3A Cl 0.7262(3) 0.4759(5) 0.5252(2) 0.100(2) Uani 1 1 d D U . . .
Cl4A Cl 0.7014(3) 0.4125(5) 0.6051(3) 0.179(3) Uani 1 1 d D U . . .
C50A C 0.7330(9) 0.3887(19) 0.5719(8) 0.124(6) Uani 1 1 d D U . . .
H50A H 0.723243 0.319132 0.556489 0.149 Uiso 1 1 calc R U . . .
H50B H 0.768698 0.385315 0.594938 0.149 Uiso 1 1 calc R U . . .
Cl3B Cl 0.7734(3) 0.0562(6) 0.9732(3) 0.103(2) Uani 1 1 d D U . . .
Cl4B Cl 0.8341(3) 0.1235(5) 0.9268(3) 0.144(2) Uani 1 1 d D U . . .
C50B C 0.7719(7) 0.1286(18) 0.9189(8) 0.116(5) Uani 1 1 d D U . . .
H50C H 0.749484 0.095038 0.887179 0.140 Uiso 1 1 calc R U . . .
H50D H 0.761000 0.201217 0.919222 0.140 Uiso 1 1 calc R U . . .
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'
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'
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'
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
N1A Ru1A N2A 81.1(5) . . ?
N1A Ru1A P1A 178.7(4) . . ?
N2A Ru1A P1A 99.0(4) . . ?
N1A Ru1A P2A 98.2(4) . . ?
N2A Ru1A P2A 172.1(4) . . ?
P1A Ru1A P2A 81.5(2) . . ?
N1A Ru1A Cl1A 85.1(4) . . ?
N2A Ru1A Cl1A 84.2(4) . . ?
P1A Ru1A Cl1A 93.61(19) . . ?
P2A Ru1A Cl1A 87.95(19) . . ?
N1A Ru1A Cl2A 86.3(4) . . ?
N2A Ru1A Cl2A 84.4(4) . . ?
P1A Ru1A Cl2A 95.07(19) . . ?
P2A Ru1A Cl2A 103.4(2) . . ?
Cl1A Ru1A Cl2A 166.60(19) . . ?
O2A P1A O1A 95.8(6) . . ?
O2A P1A O4A 99.4(6) . . ?
O1A P1A O4A 101.2(6) . . ?
O2A P1A Ru1A 125.4(5) . . ?
O1A P1A Ru1A 114.5(5) . . ?
O4A P1A Ru1A 116.3(5) . . ?
C24A P2A C30A 100.3(7) . . ?
C24A P2A C23A 100.1(7) . . ?
C30A P2A C23A 104.4(6) . . ?
C24A P2A Ru1A 128.2(5) . . ?
C30A P2A Ru1A 118.7(5) . . ?
C23A P2A Ru1A 101.6(5) . . ?
C23A O1A P1A 116.3(10) . . ?
C1A O2A P1A 120.7(8) . . ?
C4A O3A C7A 114.5(13) . . ?
C12A O4A P1A 132.3(10) . . ?
C15A O5A C18A 119.9(17) . . ?
C36A N1A Ru1A 109.1(8) . . ?
C36A N1A H1A1 109.9 . . ?
Ru1A N1A H1A1 109.9 . . ?
C36A N1A H1A2 109.9 . . ?
Ru1A N1A H1A2 109.9 . . ?
H1A1 N1A H1A2 108.3 . . ?
C43A N2A Ru1A 111.4(9) . . ?
C43A N2A H2A1 109.4 . . ?
Ru1A N2A H2A1 109.4 . . ?
C43A N2A H2A2 109.4 . . ?
Ru1A N2A H2A2 109.4 . . ?
H2A1 N2A H2A2 108.0 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A O2A 115.1(9) . . ?
C6A C1A O2A 123.2(9) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C13A 117.9(9) . . ?
C1A C2A C13A 120.1(8) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
O3A C4A C5A 109.3(10) . . ?
O3A C4A C3A 130.1(9) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C8A 116.5(10) . . ?
C1A C6A C8A 121.6(10) . . ?
O3A C7A H7A1 109.5 . . ?
O3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C9A C8A C11A 111.9(18) . . ?
C9A C8A C10A 109.2(17) . . ?
C11A C8A C10A 109.0(15) . . ?
C9A C8A C6A 107.2(13) . . ?
C11A C8A C6A 113.2(14) . . ?
C10A C8A C6A 106.2(15) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O4A C12A C13A 120.4(10) . . ?
O4A C12A C17A 119.5(10) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C2A 125.6(9) . . ?
C14A C13A C2A 114.3(9) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
O5A C15A C14A 113.4(11) . . ?
O5A C15A C16A 126.3(11) . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A C19A 118.6(10) . . ?
C12A C17A C19A 121.0(10) . . ?
O5A C18A H18A 109.5 . . ?
O5A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O5A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C22A C19A C20A 112.2(15) . . ?
C22A C19A C21A 109.9(14) . . ?
C20A C19A C21A 103.5(14) . . ?
C22A C19A C17A 110.3(13) . . ?
C20A C19A C17A 108.2(12) . . ?
C21A C19A C17A 112.7(15) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O1A C23A P2A 107.3(10) . . ?
O1A C23A H23A 110.3 . . ?
P2A C23A H23A 110.3 . . ?
O1A C23A H23B 110.3 . . ?
P2A C23A H23B 110.3 . . ?
H23A C23A H23B 108.5 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A P2A 122.6(8) . . ?
C29A C24A P2A 117.2(8) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2A 121.6(8) . . ?
C35A C30A P2A 118.4(8) . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C43A C36A C37A 114.2(9) . . ?
C43A C36A N1A 107.8(10) . . ?
C37A C36A N1A 114.4(10) . . ?
C43A C36A H36A 106.6 . . ?
C37A C36A H36A 106.7 . . ?
N1A C36A H36A 106.7 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A C36A 121.3(7) . . ?
C42A C37A C36A 118.5(7) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
N2A C43A C36A 107.7(10) . . ?
N2A C43A C44A 108.4(10) . . ?
C36A C43A C44A 116.9(10) . . ?
N2A C43A H43A 107.9 . . ?
C36A C43A H43A 107.9 . . ?
C44A C43A H43A 107.9 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C43A 119.2(8) . . ?
C49A C44A C43A 120.8(8) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
N2B Ru1B P1B 100.7(4) . . ?
N2B Ru1B N1B 76.2(4) . . ?
P1B Ru1B N1B 176.9(4) . . ?
N2B Ru1B P2B 172.7(4) . . ?
P1B Ru1B P2B 81.5(2) . . ?
N1B Ru1B P2B 101.6(3) . . ?
N2B Ru1B Cl2B 87.3(4) . . ?
P1B Ru1B Cl2B 95.52(18) . . ?
N1B Ru1B Cl2B 84.3(4) . . ?
P2B Ru1B Cl2B 85.56(18) . . ?
N2B Ru1B Cl1B 82.4(4) . . ?
P1B Ru1B Cl1B 94.59(19) . . ?
N1B Ru1B Cl1B 85.2(4) . . ?
P2B Ru1B Cl1B 104.5(2) . . ?
Cl2B Ru1B Cl1B 166.73(17) . . ?
O4B P1B O1B 101.0(7) . . ?
O4B P1B O2B 103.0(7) . . ?
O1B P1B O2B 95.3(6) . . ?
O4B P1B Ru1B 115.9(5) . . ?
O1B P1B Ru1B 112.8(5) . . ?
O2B P1B Ru1B 124.8(5) . . ?
C23B P2B C24B 103.6(8) . . ?
C23B P2B C30B 101.5(8) . . ?
C24B P2B C30B 102.6(8) . . ?
C23B P2B Ru1B 102.9(6) . . ?
C24B P2B Ru1B 118.9(5) . . ?
C30B P2B Ru1B 124.1(6) . . ?
C23B O1B P1B 115.6(10) . . ?
C1B O2B P1B 114.2(8) . . ?
C7B O3B C4B 118.7(12) . . ?
C12B O4B P1B 128.9(10) . . ?
C18B O5B C15B 117.1(15) . . ?
C36B N1B Ru1B 111.7(8) . . ?
C36B N1B H1B1 109.3 . . ?
Ru1B N1B H1B1 109.3 . . ?
C36B N1B H1B2 109.3 . . ?
Ru1B N1B H1B2 109.3 . . ?
H1B1 N1B H1B2 107.9 . . ?
C43B N2B Ru1B 111.0(8) . . ?
C43B N2B H2B1 109.4 . . ?
Ru1B N2B H2B1 109.4 . . ?
C43B N2B H2B2 109.4 . . ?
Ru1B N2B H2B2 109.4 . . ?
H2B1 N2B H2B2 108.0 . . ?
O2B C1B C2B 119.6(9) . . ?
O2B C1B C6B 120.1(9) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C13B 117.6(8) . . ?
C3B C2B C13B 118.7(9) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B O3B 119.6(9) . . ?
C3B C4B O3B 120.4(9) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C8B 112.5(11) . . ?
C1B C6B C8B 126.3(11) . . ?
O3B C7B H7B1 109.5 . . ?
O3B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O3B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B C10B 107.8(15) . . ?
C6B C8B C11B 113.5(13) . . ?
C10B C8B C11B 107.8(15) . . ?
C6B C8B C9B 118.9(14) . . ?
C10B C8B C9B 104.4(13) . . ?
C11B C8B C9B 103.7(14) . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B O4B 121.6(10) . . ?
C17B C12B O4B 118.3(10) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B C2B 123.8(10) . . ?
C14B C13B C2B 116.1(10) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B O5B 124.5(11) . . ?
C14B C15B O5B 115.5(11) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C19B 118.4(11) . . ?
C12B C17B C19B 121.5(11) . . ?
O5B C18B H18D 109.5 . . ?
O5B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O5B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B C22B 111.0(16) . . ?
C17B C19B C20B 114.9(13) . . ?
C22B C19B C20B 111.9(15) . . ?
C17B C19B C21B 106.8(13) . . ?
C22B C19B C21B 105.2(14) . . ?
C20B C19B C21B 106.2(16) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1B C23B P2B 106.9(10) . . ?
O1B C23B H23C 110.3 . . ?
P2B C23B H23C 110.3 . . ?
O1B C23B H23D 110.3 . . ?
P2B C23B H23D 110.3 . . ?
H23C C23B H23D 108.6 . . ?
C29B C24B C25B 116.5(14) . . ?
C29B C24B P2B 116.9(12) . . ?
C25B C24B P2B 126.6(12) . . ?
C24B C25B C26B 120.2(15) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C27B C26B C25B 115.9(16) . . ?
C27B C26B H26B 122.1 . . ?
C25B C26B H26B 122.1 . . ?
C26B C27B C28B 125.9(17) . . ?
C26B C27B H27B 117.1 . . ?
C28B C27B H27B 117.1 . . ?
C27B C28B C29B 117.4(16) . . ?
C27B C28B H28B 121.3 . . ?
C29B C28B H28B 121.3 . . ?
C24B C29B C28B 123.3(15) . . ?
C24B C29B H29B 118.4 . . ?
C28B C29B H29B 118.4 . . ?
C35B C30B C31B 119.6(12) . . ?
C35B C30B P2B 124.5(11) . . ?
C31B C30B P2B 115.8(12) . . ?
C32B C31B C30B 119.4(14) . . ?
C32B C31B H31B 120.3 . . ?
C30B C31B H31B 120.3 . . ?
C33B C32B C31B 120.0(14) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 122.0(14) . . ?
C32B C33B H33B 119.0 . . ?
C34B C33B H33B 119.0 . . ?
C33B C34B C35B 118.0(14) . . ?
C33B C34B H34B 121.0 . . ?
C35B C34B H34B 121.0 . . ?
C30B C35B C34B 120.4(12) . . ?
C30B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
N1B C36B C37B 110.1(11) . . ?
N1B C36B C43B 105.3(9) . . ?
C37B C36B C43B 116.0(10) . . ?
N1B C36B H36B 108.4 . . ?
C37B C36B H36B 108.4 . . ?
C43B C36B H36B 108.4 . . ?
C38B C37B C42B 113.7(12) . . ?
C38B C37B C36B 125.2(11) . . ?
C42B C37B C36B 120.7(12) . . ?
C37B C38B C39B 127.5(13) . . ?
C37B C38B H38B 116.2 . . ?
C39B C38B H38B 116.2 . . ?
C40B C39B C38B 117.5(14) . . ?
C40B C39B H39B 121.3 . . ?
C38B C39B H39B 121.3 . . ?
C39B C40B C41B 119.9(14) . . ?
C39B C40B H40B 120.1 . . ?
C41B C40B H40B 120.1 . . ?
C40B C41B C42B 119.3(13) . . ?
C40B C41B H41B 120.3 . . ?
C42B C41B H41B 120.3 . . ?
C37B C42B C41B 121.7(13) . . ?
C37B C42B H42B 119.1 . . ?
C41B C42B H42B 119.1 . . ?
C44B C43B C36B 113.4(9) . . ?
C44B C43B N2B 111.1(10) . . ?
C36B C43B N2B 105.4(10) . . ?
C44B C43B H43B 108.9 . . ?
C36B C43B H43B 108.9 . . ?
N2B C43B H43B 108.9 . . ?
C45B C44B C49B 117.0(12) . . ?
C45B C44B C43B 125.7(12) . . ?
C49B C44B C43B 116.9(11) . . ?
C44B C45B C46B 126.4(13) . . ?
C44B C45B H45B 116.8 . . ?
C46B C45B H45B 116.8 . . ?
C47B C46B C45B 114.7(13) . . ?
C47B C46B H46B 122.7 . . ?
C45B C46B H46B 122.7 . . ?
C48B C47B C46B 124.8(14) . . ?
C48B C47B H47B 117.6 . . ?
C46B C47B H47B 117.6 . . ?
C47B C48B C49B 117.9(13) . . ?
C47B C48B H48B 121.0 . . ?
C49B C48B H48B 121.0 . . ?
C44B C49B C48B 119.2(12) . . ?
C44B C49B H49B 120.4 . . ?
C48B C49B H49B 120.4 . . ?
Cl4A C50A Cl3A 116.7(14) . . ?
Cl4A C50A H50A 108.1 . . ?
Cl3A C50A H50A 108.1 . . ?
Cl4A C50A H50B 108.1 . . ?
Cl3A C50A H50B 108.1 . . ?
H50A C50A H50B 107.3 . . ?
Cl4B C50B Cl3B 102.9(11) . . ?
Cl4B C50B H50C 111.2 . . ?
Cl3B C50B H50C 111.2 . . ?
Cl4B C50B H50D 111.2 . . ?
Cl3B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?
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
Ru1A N1A 2.134(12) . ?
Ru1A N2A 2.154(13) . ?
Ru1A P1A 2.192(6) . ?
Ru1A P2A 2.254(6) . ?
Ru1A Cl1A 2.405(5) . ?
Ru1A Cl2A 2.415(5) . ?
P1A O2A 1.580(11) . ?
P1A O1A 1.621(11) . ?
P1A O4A 1.633(12) . ?
P2A C24A 1.816(11) . ?
P2A C30A 1.852(10) . ?
P2A C23A 1.928(15) . ?
O1A C23A 1.401(17) . ?
O2A C1A 1.430(13) . ?
O3A C4A 1.329(13) . ?
O3A C7A 1.422(19) . ?
O4A C12A 1.361(13) . ?
O5A C15A 1.349(15) . ?
O5A C18A 1.34(2) . ?
N1A C36A 1.576(16) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N2A C43A 1.506(15) . ?
N2A H2A1 0.9100 . ?
N2A H2A2 0.9100 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C13A 1.502(11) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C8A 1.704(17) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.45(2) . ?
C8A C11A 1.45(2) . ?
C8A C10A 1.47(3) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C19A 1.56(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C22A 1.476(19) . ?
C19A C20A 1.53(2) . ?
C19A C21A 1.54(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.526(16) . ?
C36A C37A 1.542(13) . ?
C36A H36A 1.0000 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.529(13) . ?
C43A H43A 1.0000 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9501 . ?
Ru1B N2B 2.132(13) . ?
Ru1B P1B 2.176(6) . ?
Ru1B N1B 2.238(11) . ?
Ru1B P2B 2.282(5) . ?
Ru1B Cl2B 2.399(5) . ?
Ru1B Cl1B 2.417(5) . ?
P1B O4B 1.574(12) . ?
P1B O1B 1.633(12) . ?
P1B O2B 1.676(11) . ?
P2B C23B 1.788(15) . ?
P2B C24B 1.794(15) . ?
P2B C30B 1.879(15) . ?
O1B C23B 1.505(18) . ?
O2B C1B 1.367(13) . ?
O3B C7B 1.428(17) . ?
O3B C4B 1.431(14) . ?
O4B C12B 1.420(13) . ?
O5B C18B 1.434(19) . ?
O5B C15B 1.441(16) . ?
N1B C36B 1.435(15) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N2B C43B 1.521(15) . ?
N2B H2B1 0.9100 . ?
N2B H2B2 0.9100 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C13B 1.561(11) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C8B 1.444(17) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C10B 1.61(3) . ?
C8B C11B 1.63(2) . ?
C8B C9B 1.65(2) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C19B 1.57(2) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C22B 1.58(2) . ?
C19B C20B 1.59(2) . ?
C19B C21B 1.59(2) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C29B 1.367(17) . ?
C24B C25B 1.386(18) . ?
C25B C26B 1.471(19) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.305(19) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.325(19) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.375(18) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B C35B 1.320(16) . ?
C30B C31B 1.424(16) . ?
C31B C32B 1.403(17) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.342(18) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.362(17) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.467(16) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.459(16) . ?
C36B C43B 1.512(15) . ?
C36B H36B 1.0000 . ?
C37B C38B 1.320(16) . ?
C37B C42B 1.371(15) . ?
C38B C39B 1.423(17) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.327(17) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.370(18) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.448(18) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.512(15) . ?
C43B H43B 1.0000 . ?
C44B C45B 1.292(15) . ?
C44B C49B 1.417(16) . ?
C45B C46B 1.399(16) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.350(17) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.329(17) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.421(17) . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9500 . ?
Cl3A C50A 1.72(2) . ?
Cl4A C50A 1.64(2) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
Cl3B C50B 1.83(2) . ?
Cl4B C50B 1.76(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 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
O2A P1A O1A C23A 124.0(12) . . . . ?
O4A P1A O1A C23A -135.2(11) . . . . ?
Ru1A P1A O1A C23A -9.3(13) . . . . ?
O1A P1A O2A C1A -178.1(10) . . . . ?
O4A P1A O2A C1A 79.5(11) . . . . ?
Ru1A P1A O2A C1A -52.4(12) . . . . ?
O2A P1A O4A C12A -8.8(14) . . . . ?
O1A P1A O4A C12A -106.6(13) . . . . ?
Ru1A P1A O4A C12A 128.7(11) . . . . ?
P1A O2A C1A C2A -57.1(12) . . . . ?
P1A O2A C1A C6A 107.9(10) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
O2A C1A C2A C3A 165.5(10) . . . . ?
C6A C1A C2A C13A 163.7(10) . . . . ?
O2A C1A C2A C13A -30.8(10) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C13A C2A C3A C4A -164.0(10) . . . . ?
C7A O3A C4A C5A 171.4(10) . . . . ?
C7A O3A C4A C3A -17.7(17) . . . . ?
C2A C3A C4A O3A -170.0(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
O3A C4A C5A C6A 171.9(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C8A 164.6(11) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
O2A C1A C6A C5A -164.3(10) . . . . ?
C2A C1A C6A C8A -163.7(12) . . . . ?
O2A C1A C6A C8A 31.9(13) . . . . ?
C5A C6A C8A C9A 56.0(17) . . . . ?
C1A C6A C8A C9A -139.7(13) . . . . ?
C5A C6A C8A C11A 179.8(12) . . . . ?
C1A C6A C8A C11A -15.9(19) . . . . ?
C5A C6A C8A C10A -60.6(16) . . . . ?
C1A C6A C8A C10A 103.7(15) . . . . ?
P1A O4A C12A C13A -38.5(15) . . . . ?
P1A O4A C12A C17A 144.1(9) . . . . ?
O4A C12A C13A C14A -177.3(10) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
O4A C12A C13A C2A 6.1(11) . . . . ?
C17A C12A C13A C2A -176.6(10) . . . . ?
C3A C2A C13A C12A -141.9(7) . . . . ?
C1A C2A C13A C12A 54.1(10) . . . . ?
C3A C2A C13A C14A 41.3(9) . . . . ?
C1A C2A C13A C14A -122.7(7) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C2A C13A C14A C15A 176.9(9) . . . . ?
C18A O5A C15A C14A 163.3(14) . . . . ?
C18A O5A C15A C16A -11(2) . . . . ?
C13A C14A C15A O5A -174.6(11) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
O5A C15A C16A C17A 173.9(13) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C19A 173.4(10) . . . . ?
O4A C12A C17A C16A 177.4(10) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
O4A C12A C17A C19A 4.1(12) . . . . ?
C13A C12A C17A C19A -173.3(11) . . . . ?
C16A C17A C19A C22A -109.1(12) . . . . ?
C12A C17A C19A C22A 64.3(13) . . . . ?
C16A C17A C19A C20A 127.8(11) . . . . ?
C12A C17A C19A C20A -58.8(15) . . . . ?
C16A C17A C19A C21A 14.1(15) . . . . ?
C12A C17A C19A C21A -172.6(10) . . . . ?
P1A O1A C23A P2A 36.1(14) . . . . ?
C30A P2A C24A C25A -52.2(8) . . . . ?
C23A P2A C24A C25A 54.7(9) . . . . ?
Ru1A P2A C24A C25A 168.2(5) . . . . ?
C30A P2A C24A C29A 132.9(7) . . . . ?
C23A P2A C24A C29A -120.3(8) . . . . ?
Ru1A P2A C24A C29A -6.8(10) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
P2A C24A C25A C26A -174.8(10) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
P2A C24A C29A C28A 175.1(9) . . . . ?
C24A P2A C30A C31A -45.5(8) . . . . ?
C23A P2A C30A C31A -148.8(7) . . . . ?
Ru1A P2A C30A C31A 99.1(7) . . . . ?
C24A P2A C30A C35A 135.7(7) . . . . ?
C23A P2A C30A C35A 32.4(8) . . . . ?
Ru1A P2A C30A C35A -79.7(7) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
P2A C30A C31A C32A -178.8(9) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P2A C30A C35A C34A 178.8(9) . . . . ?
Ru1A N1A C36A C43A 41.2(12) . . . . ?
Ru1A N1A C36A C37A 169.3(7) . . . . ?
C43A C36A C37A C38A 57.4(13) . . . . ?
N1A C36A C37A C38A -67.5(12) . . . . ?
C43A C36A C37A C42A -127.4(10) . . . . ?
N1A C36A C37A C42A 107.7(11) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C36A C37A C38A C39A 175.1(10) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C36A C37A C42A C41A -175.2(10) . . . . ?
Ru1A N2A C43A C36A 39.7(13) . . . . ?
Ru1A N2A C43A C44A 167.0(8) . . . . ?
C37A C36A C43A N2A 179.1(10) . . . . ?
N1A C36A C43A N2A -52.6(14) . . . . ?
C37A C36A C43A C44A 57.0(15) . . . . ?
N1A C36A C43A C44A -174.8(10) . . . . ?
N2A C43A C44A C45A 110.0(10) . . . . ?
C36A C43A C44A C45A -128.2(10) . . . . ?
N2A C43A C44A C49A -70.9(11) . . . . ?
C36A C43A C44A C49A 50.9(12) . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C43A C44A C45A C46A 179.1(9) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C43A C44A C49A C48A -179.1(9) . . . . ?
O4B P1B O1B C23B 131.3(11) . . . . ?
O2B P1B O1B C23B -124.4(12) . . . . ?
Ru1B P1B O1B C23B 7.0(13) . . . . ?
O4B P1B O2B C1B -81.1(10) . . . . ?
O1B P1B O2B C1B 176.3(10) . . . . ?
Ru1B P1B O2B C1B 53.7(11) . . . . ?
O1B P1B O4B C12B 109.2(12) . . . . ?
O2B P1B O4B C12B 11.1(13) . . . . ?
Ru1B P1B O4B C12B -128.6(11) . . . . ?
P1B O2B C1B C2B 57.0(11) . . . . ?
P1B O2B C1B C6B -116.7(8) . . . . ?
O2B C1B C2B C3B -173.8(10) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
O2B C1B C2B C13B 28.0(11) . . . . ?
C6B C1B C2B C13B -158.2(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C13B C2B C3B C4B 157.9(10) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B O3B 177.9(11) . . . . ?
C7B O3B C4B C5B 168.2(12) . . . . ?
C7B O3B C4B C3B -9.7(17) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
O3B C4B C5B C6B -177.9(11) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C8B -168.0(12) . . . . ?
O2B C1B C6B C5B 173.8(10) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
O2B C1B C6B C8B -20.0(15) . . . . ?
C2B C1B C6B C8B 166.2(13) . . . . ?
C5B C6B C8B C10B 59.9(16) . . . . ?
C1B C6B C8B C10B -107.2(15) . . . . ?
C5B C6B C8B C11B -59.5(16) . . . . ?
C1B C6B C8B C11B 133.4(12) . . . . ?
C5B C6B C8B C9B 178.2(13) . . . . ?
C1B C6B C8B C9B 11(2) . . . . ?
P1B O4B C12B C13B 39.0(15) . . . . ?
P1B O4B C12B C17B -144.9(9) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
O4B C12B C13B C14B 176.0(11) . . . . ?
C17B C12B C13B C2B 176.7(10) . . . . ?
O4B C12B C13B C2B -7.2(12) . . . . ?
C1B C2B C13B C12B -54.2(10) . . . . ?
C3B C2B C13B C12B 147.4(7) . . . . ?
C1B C2B C13B C14B 122.7(8) . . . . ?
C3B C2B C13B C14B -35.8(10) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C2B C13B C14B C15B -177.0(9) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C13B C14B C15B O5B 178.6(11) . . . . ?
C18B O5B C15B C16B 23.1(19) . . . . ?
C18B O5B C15B C14B -155.4(12) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
O5B C15B C16B C17B -178.4(13) . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C15B C16B C17B C19B -177.3(11) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
O4B C12B C17B C16B -176.2(10) . . . . ?
C13B C12B C17B C19B 177.2(12) . . . . ?
O4B C12B C17B C19B 1.0(12) . . . . ?
C16B C17B C19B C22B 0.3(16) . . . . ?
C12B C17B C19B C22B -177.0(10) . . . . ?
C16B C17B C19B C20B -128.0(13) . . . . ?
C12B C17B C19B C20B 54.8(17) . . . . ?
C16B C17B C19B C21B 114.5(12) . . . . ?
C12B C17B C19B C21B -62.8(14) . . . . ?
P1B O1B C23B P2B -36.2(14) . . . . ?
C24B P2B C23B O1B 171.6(11) . . . . ?
C30B P2B C23B O1B -82.2(12) . . . . ?
Ru1B P2B C23B O1B 47.2(12) . . . . ?
C23B P2B C24B C29B 155.9(12) . . . . ?
C30B P2B C24B C29B 50.5(13) . . . . ?
Ru1B P2B C24B C29B -90.8(12) . . . . ?
C23B P2B C24B C25B -27.0(15) . . . . ?
C30B P2B C24B C25B -132.4(13) . . . . ?
Ru1B P2B C24B C25B 86.3(13) . . . . ?
C29B C24B C25B C26B -6(2) . . . . ?
P2B C24B C25B C26B 177.2(12) . . . . ?
C24B C25B C26B C27B 1(2) . . . . ?
C25B C26B C27B C28B 8(3) . . . . ?
C26B C27B C28B C29B -12(3) . . . . ?
C25B C24B C29B C28B 2(2) . . . . ?
P2B C24B C29B C28B 179.7(12) . . . . ?
C27B C28B C29B C24B 6(2) . . . . ?
C23B P2B C30B C35B 124.5(14) . . . . ?
C24B P2B C30B C35B -128.6(14) . . . . ?
Ru1B P2B C30B C35B 10.0(16) . . . . ?
C23B P2B C30B C31B -58.1(12) . . . . ?
C24B P2B C30B C31B 48.8(12) . . . . ?
Ru1B P2B C30B C31B -172.5(9) . . . . ?
C35B C30B C31B C32B -7(2) . . . . ?
P2B C30B C31B C32B 175.4(12) . . . . ?
C30B C31B C32B C33B 2(2) . . . . ?
C31B C32B C33B C34B 5(2) . . . . ?
C32B C33B C34B C35B -7(2) . . . . ?
C31B C30B C35B C34B 5(2) . . . . ?
P2B C30B C35B C34B -177.4(12) . . . . ?
C33B C34B C35B C30B 1(2) . . . . ?
Ru1B N1B C36B C37B 169.9(8) . . . . ?
Ru1B N1B C36B C43B 44.2(12) . . . . ?
N1B C36B C37B C38B -74.6(17) . . . . ?
C43B C36B C37B C38B 44.8(18) . . . . ?
N1B C36B C37B C42B 113.3(14) . . . . ?
C43B C36B C37B C42B -127.3(13) . . . . ?
C42B C37B C38B C39B -4(2) . . . . ?
C36B C37B C38B C39B -176.7(14) . . . . ?
C37B C38B C39B C40B -1(2) . . . . ?
C38B C39B C40B C41B 3(2) . . . . ?
C39B C40B C41B C42B 0(2) . . . . ?
C38B C37B C42B C41B 7.1(19) . . . . ?
C36B C37B C42B C41B -180.0(13) . . . . ?
C40B C41B C42B C37B -6(2) . . . . ?
N1B C36B C43B C44B 178.7(10) . . . . ?
C37B C36B C43B C44B 56.8(15) . . . . ?
N1B C36B C43B N2B -59.6(13) . . . . ?
C37B C36B C43B N2B 178.5(11) . . . . ?
Ru1B N2B C43B C44B 171.5(8) . . . . ?
Ru1B N2B C43B C36B 48.3(11) . . . . ?
C36B C43B C44B C45B 53.5(17) . . . . ?
N2B C43B C44B C45B -65.0(16) . . . . ?
C36B C43B C44B C49B -134.6(12) . . . . ?
N2B C43B C44B C49B 106.9(12) . . . . ?
C49B C44B C45B C46B -1(2) . . . . ?
C43B C44B C45B C46B 171.1(12) . . . . ?
C44B C45B C46B C47B -1(2) . . . . ?
C45B C46B C47B C48B 2(2) . . . . ?
C46B C47B C48B C49B -1(2) . . . . ?
C45B C44B C49B C48B 1.6(18) . . . . ?
C43B C44B C49B C48B -171.0(11) . . . . ?
C47B C48B C49B C44B -0.9(19) . . . . ?
