#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:38:00 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567162.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_1567162
loop_
_publ_author_name
'Zafar, Mohammad'
'Ahmad, Asif'
'Saha, Suvam'
'Ramalakshmi, Rongala'
'Roisnel, Thierry'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cooperative B--H bond activation: dual site borane activation by redox
 active κ2-N,S-chelated complexes
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              8567
_journal_page_last               8575
_journal_paper_doi               10.1039/D2SC00907B
_journal_volume                  13
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H45 B2 N2 P Ru S5'
_chemical_formula_sum            'C32 H45 B2 N2 P Ru S5'
_chemical_formula_weight         771.66
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.089(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2497(13)
_cell_length_b                   15.0068(10)
_cell_length_c                   19.7663(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5335
_cell_measurement_theta_min      2.4907
_cell_measurement_wavelength     0.71073
_cell_volume                     4634.0(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0338422
_diffrn_orient_matrix_UB_12      0.0115502
_diffrn_orient_matrix_UB_13      0.0295388
_diffrn_orient_matrix_UB_21      -0.0369143
_diffrn_orient_matrix_UB_22      0.0430843
_diffrn_orient_matrix_UB_23      -0.0389499
_diffrn_orient_matrix_UB_31      -0.0399873
_diffrn_orient_matrix_UB_32      -0.0495485
_diffrn_orient_matrix_UB_33      -0.0269827
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85468
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.940
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       stick
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10624
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0356
_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)+(0.0190P)²+7.6269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8909
_reflns_number_total             10624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc00907b2.cif
_cod_data_source_block           SGGJ17
_cod_depositor_comments
'Adding full bibliography for 1567161--1567164.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567162
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 0.30200(2) 0.74684(2) 0.09946(2) 0.01491(5) Uani 1 1 d . . . . .
S1 S 0.34926(4) 0.89051(4) 0.15249(3) 0.01964(11) Uani 1 1 d . . . . .
S2 S 0.40073(4) 1.05028(4) 0.08808(3) 0.02546(13) Uani 1 1 d . . . . .
S3 S 0.37711(4) 0.66378(4) 0.21117(3) 0.02058(12) Uani 1 1 d . . . . .
S4 S 0.46843(4) 0.48790(4) 0.23259(3) 0.02655(13) Uani 1 1 d . . . . .
P1 P 0.17541(4) 0.75249(4) 0.11258(3) 0.01712(11) Uani 1 1 d . . . . .
N1 N 0.34217(12) 0.90573(12) 0.01425(10) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.38676(12) 0.56023(12) 0.10355(10) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.36121(14) 0.94233(14) 0.08134(12) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.39342(15) 1.04431(15) -0.00224(13) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.41686(17) 1.10725(17) -0.04182(15) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.440989 1.162676 -0.019653 0.036 Uiso 1 1 calc R U . . .
C4 C 0.40433(19) 1.08751(18) -0.11410(15) 0.0340(6) Uani 1 1 d . . . . .
H4 H 0.420068 1.129686 -0.141892 0.041 Uiso 1 1 calc R U . . .
C5 C 0.36879(18) 1.00621(18) -0.14640(15) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.359196 0.994473 -0.196561 0.039 Uiso 1 1 calc R U . . .
C6 C 0.34712(17) 0.94211(16) -0.10701(14) 0.0264(5) Uani 1 1 d . . . . .
H6 H 0.324341 0.886213 -0.129034 0.032 Uiso 1 1 calc R U . . .
C7 C 0.35961(14) 0.96176(15) -0.03437(13) 0.0213(4) Uani 1 1 d . . . . .
B1 B 0.31235(17) 0.80823(17) -0.00265(14) 0.0211(5) Uani 1 1 d . . . . .
H1A H 0.2768(17) 0.7970(18) -0.0624(15) 0.025 Uiso 1 1 d . U . . .
H2A H 0.3039(17) 0.6004(18) -0.0095(15) 0.025 Uiso 1 1 d . U . . .
B2 B 0.33566(18) 0.62983(17) 0.04364(14) 0.0211(5) Uani 1 1 d . . . . .
H1B H 0.2497(17) 0.7992(18) 0.0165(15) 0.025 Uiso 1 1 d . U . . .
H2B H 0.2637(17) 0.6499(18) 0.0538(15) 0.025 Uiso 1 1 d . U . . .
C10 C 0.40726(14) 0.57366(15) 0.17647(12) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.46761(15) 0.43233(15) 0.15478(13) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.50624(16) 0.35143(17) 0.15281(14) 0.0278(5) Uani 1 1 d . . . . .
H12 H 0.536520 0.318003 0.197075 0.033 Uiso 1 1 calc R U . . .
C13 C 0.49902(17) 0.32153(17) 0.08439(15) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.525264 0.266918 0.081431 0.038 Uiso 1 1 calc R U . . .
C14 C 0.45354(17) 0.37060(17) 0.01931(15) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.449385 0.348546 -0.027159 0.037 Uiso 1 1 calc R U . . .
C15 C 0.41443(17) 0.45063(16) 0.02109(14) 0.0268(5) Uani 1 1 d . . . . .
H15 H 0.383947 0.483761 -0.023310 0.032 Uiso 1 1 calc R U . . .
C16 C 0.42116(15) 0.48106(15) 0.08993(12) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.08473(16) 0.79251(17) 0.02598(14) 0.0271(5) Uani 1 1 d . . . . .
H17 H 0.031397 0.788216 0.034032 0.032 Uiso 1 1 calc R U . . .
C18 C 0.09559(18) 0.89025(17) 0.00878(15) 0.0322(6) Uani 1 1 d . . . . .
H18A H 0.097323 0.928303 0.050313 0.039 Uiso 1 1 calc R U . . .
H18B H 0.150650 0.897366 0.004950 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0222(2) 0.9209(2) -0.06434(17) 0.0505(9) Uani 1 1 d . . . . .
H19A H -0.032451 0.918477 -0.059240 0.061 Uiso 1 1 calc R U . . .
H19B H 0.032017 0.983360 -0.074784 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0161(3) 0.8616(2) -0.12909(18) 0.0617(11) Uani 1 1 d . . . . .
H20A H -0.031836 0.881908 -0.175744 0.074 Uiso 1 1 calc R U . . .
H20B H 0.069634 0.866279 -0.135828 0.074 Uiso 1 1 calc R U . . .
C21 C 0.0016(2) 0.7650(2) -0.11379(18) 0.0530(9) Uani 1 1 d . . . . .
H21A H -0.000604 0.727157 -0.155567 0.064 Uiso 1 1 calc R U . . .
H21B H -0.054078 0.759826 -0.110795 0.064 Uiso 1 1 calc R U . . .
C22 C 0.07310(18) 0.73217(18) -0.04074(14) 0.0336(6) Uani 1 1 d . . . . .
H22A H 0.127468 0.730073 -0.046311 0.040 Uiso 1 1 calc R U . . .
H22B H 0.059728 0.670868 -0.030510 0.040 Uiso 1 1 calc R U . . .
C23 C 0.17726(15) 0.83320(15) 0.18504(13) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.193973 0.891563 0.170685 0.026 Uiso 1 1 calc R U . . .
C24 C 0.09321(17) 0.8515(2) 0.19168(15) 0.0344(6) Uani 1 1 d . . . . .
H24A H 0.047671 0.866332 0.141867 0.041 Uiso 1 1 calc R U . . .
H24B H 0.075451 0.797361 0.210055 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1046(2) 0.9287(2) 0.24546(17) 0.0481(8) Uani 1 1 d . . . . .
H25A H 0.118957 0.983554 0.225411 0.058 Uiso 1 1 calc R U . . .
H25B H 0.050135 0.939131 0.249671 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1754(2) 0.9089(2) 0.32268(17) 0.0464(8) Uani 1 1 d . . . . .
H26A H 0.183594 0.961187 0.355550 0.056 Uiso 1 1 calc R U . . .
H26B H 0.158343 0.857711 0.344965 0.056 Uiso 1 1 calc R U . . .
C27 C 0.25888(19) 0.8876(2) 0.31786(15) 0.0359(6) Uani 1 1 d . . . . .
H27A H 0.302447 0.870489 0.367965 0.043 Uiso 1 1 calc R U . . .
H27B H 0.279641 0.941469 0.301796 0.043 Uiso 1 1 calc R U . . .
C28 C 0.24832(16) 0.81160(17) 0.26273(13) 0.0257(5) Uani 1 1 d . . . . .
H28A H 0.233899 0.755850 0.281622 0.031 Uiso 1 1 calc R U . . .
H28B H 0.303024 0.802160 0.258719 0.031 Uiso 1 1 calc R U . . .
C29A C 0.1373(5) 0.6474(3) 0.1389(3) 0.0313(9) Uani 0.852(4) 1 d D . P A 1
H29A H 0.163951 0.646637 0.194750 0.038 Uiso 0.852(4) 1 calc R U P A 1
C30A C 0.1657(3) 0.5612(2) 0.1158(3) 0.0395(9) Uani 0.852(4) 1 d D . P A 1
H30A H 0.228055 0.563279 0.130294 0.047 Uiso 0.852(4) 1 calc R U P A 1
H30B H 0.136128 0.554412 0.060875 0.047 Uiso 0.852(4) 1 calc R U P A 1
C31A C 0.1446(3) 0.4805(3) 0.1539(3) 0.0598(12) Uani 0.852(4) 1 d D . P A 1
H31A H 0.160645 0.424748 0.136273 0.072 Uiso 0.852(4) 1 calc R U P A 1
H31B H 0.178570 0.484441 0.208596 0.072 Uiso 0.852(4) 1 calc R U P A 1
C32A C 0.0490(3) 0.4780(3) 0.1361(3) 0.0680(14) Uani 0.852(4) 1 d D . P A 1
H32A H 0.015714 0.465656 0.082207 0.082 Uiso 0.852(4) 1 calc R U P A 1
H32B H 0.038383 0.428856 0.164458 0.082 Uiso 0.852(4) 1 calc R U P A 1
C33A C 0.0193(3) 0.5622(3) 0.1550(3) 0.0756(16) Uani 0.852(4) 1 d D . P A 1
H33A H 0.047458 0.571255 0.209720 0.091 Uiso 0.852(4) 1 calc R U P A 1
H33B H -0.043277 0.559038 0.139525 0.091 Uiso 0.852(4) 1 calc R U P A 1
C34A C 0.0398(2) 0.6428(3) 0.1152(3) 0.0533(11) Uani 0.852(4) 1 d D . P A 1
H34A H 0.009505 0.635556 0.060385 0.064 Uiso 0.852(4) 1 calc R U P A 1
H34B H 0.019977 0.698814 0.129163 0.064 Uiso 0.852(4) 1 calc R U P A 1
C29B C 0.128(3) 0.6428(17) 0.1266(16) 0.0313(9) Uani 0.148(4) 1 d D U P A 2
H29B H 0.064857 0.650202 0.105535 0.038 Uiso 0.148(4) 1 calc R U P A 2
C30B C 0.147(2) 0.5643(18) 0.0869(16) 0.063(11) Uani 0.148(4) 1 d D U P A 2
H30C H 0.209300 0.553434 0.108133 0.075 Uiso 0.148(4) 1 calc R U P A 2
H30D H 0.126867 0.578228 0.033124 0.075 Uiso 0.148(4) 1 calc R U P A 2
C31B C 0.1008(18) 0.4798(16) 0.0960(13) 0.065(7) Uani 0.148(4) 1 d D U P A 2
H31C H 0.038134 0.489571 0.070902 0.078 Uiso 0.148(4) 1 calc R U P A 2
H31D H 0.114491 0.429209 0.070763 0.078 Uiso 0.148(4) 1 calc R U P A 2
C32B C 0.1260(19) 0.4550(14) 0.1780(13) 0.0680(14) Uani 0.148(4) 1 d D U P A 2
H32C H 0.090515 0.404342 0.180451 0.082 Uiso 0.148(4) 1 calc R U P A 2
H32D H 0.186677 0.436046 0.201403 0.082 Uiso 0.148(4) 1 calc R U P A 2
C33B C 0.1143(17) 0.5300(14) 0.2191(13) 0.063(7) Uani 0.148(4) 1 d D U P A 2
H33C H 0.137464 0.514687 0.272864 0.075 Uiso 0.148(4) 1 calc R U P A 2
H33D H 0.052331 0.542303 0.201370 0.075 Uiso 0.148(4) 1 calc R U P A 2
C34B C 0.1599(12) 0.6148(11) 0.2091(10) 0.037(4) Uani 0.148(4) 1 d D U P A 2
H34C H 0.150063 0.664503 0.237472 0.044 Uiso 0.148(4) 1 calc R U P A 2
H34D H 0.222323 0.603623 0.230260 0.044 Uiso 0.148(4) 1 calc R U P A 2
S5 S 0.40689(4) 0.73017(4) 0.04919(3) 0.02335(12) 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B2 Ru1 B1 75.66(9) . . ?
B2 Ru1 P1 122.07(7) . . ?
B1 Ru1 P1 120.98(7) . . ?
B2 Ru1 S3 84.00(6) . . ?
B1 Ru1 S3 144.16(7) . . ?
P1 Ru1 S3 94.80(2) . . ?
B2 Ru1 S1 143.18(7) . . ?
B1 Ru1 S1 83.34(6) . . ?
P1 Ru1 S1 94.64(2) . . ?
S3 Ru1 S1 96.62(2) . . ?
B2 Ru1 S5 48.08(7) . . ?
B1 Ru1 S5 47.85(7) . . ?
P1 Ru1 S5 163.47(2) . . ?
S3 Ru1 S5 96.83(2) . . ?
S1 Ru1 S5 95.64(2) . . ?
B2 Ru1 H1B 91.6(9) . . ?
B1 Ru1 H1B 33.8(9) . . ?
P1 Ru1 H1B 87.2(9) . . ?
S3 Ru1 H1B 175.6(9) . . ?
S1 Ru1 H1B 87.1(9) . . ?
S5 Ru1 H1B 80.4(9) . . ?
B2 Ru1 H2B 36.9(9) . . ?
B1 Ru1 H2B 92.0(9) . . ?
P1 Ru1 H2B 85.2(9) . . ?
S3 Ru1 H2B 88.9(9) . . ?
S1 Ru1 H2B 174.5(9) . . ?
S5 Ru1 H2B 83.3(9) . . ?
H1B Ru1 H2B 87.4(13) . . ?
C1 S1 Ru1 100.91(8) . . ?
C2 S2 C1 91.03(11) . . ?
C10 S3 Ru1 100.48(8) . . ?
C10 S4 C11 90.89(11) . . ?
C17 P1 C23 103.33(11) . . ?
C17 P1 C29A 105.7(2) . . ?
C23 P1 C29A 103.19(17) . . ?
C17 P1 C29B 99.7(14) . . ?
C23 P1 C29B 108.6(8) . . ?
C17 P1 Ru1 112.01(9) . . ?
C23 P1 Ru1 113.65(8) . . ?
C29A P1 Ru1 117.5(2) . . ?
C29B P1 Ru1 117.8(14) . . ?
C1 N1 C7 113.48(18) . . ?
C1 N1 B1 121.52(18) . . ?
C7 N1 B1 124.76(19) . . ?
C10 N2 C16 113.06(18) . . ?
C10 N2 B2 121.69(18) . . ?
C16 N2 B2 125.13(18) . . ?
N1 C1 S1 124.59(17) . . ?
N1 C1 S2 112.37(16) . . ?
S1 C1 S2 123.03(13) . . ?
C3 C2 C7 120.6(2) . . ?
C3 C2 S2 129.12(19) . . ?
C7 C2 S2 110.24(17) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.2(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 N1 126.6(2) . . ?
C2 C7 N1 112.9(2) . . ?
N1 B1 S5 109.57(16) . . ?
N1 B1 Ru1 109.53(15) . . ?
S5 B1 Ru1 69.50(8) . . ?
N1 B1 H1A 111.4(15) . . ?
S5 B1 H1A 116.5(14) . . ?
Ru1 B1 H1A 132.4(14) . . ?
N1 B1 H1B 106.3(12) . . ?
S5 B1 H1B 114.0(12) . . ?
Ru1 B1 H1B 46.7(12) . . ?
H1A B1 H1B 98.3(18) . . ?
N2 B2 S5 110.11(17) . . ?
N2 B2 Ru1 109.27(14) . . ?
S5 B2 Ru1 69.84(8) . . ?
N2 B2 H2A 111.5(15) . . ?
S5 B2 H2A 115.8(15) . . ?
Ru1 B2 H2A 132.5(15) . . ?
N2 B2 H2B 107.1(11) . . ?
S5 B2 H2B 114.7(11) . . ?
Ru1 B2 H2B 47.8(11) . . ?
H2A B2 H2B 96.8(18) . . ?
N2 C10 S3 124.52(17) . . ?
N2 C10 S4 112.72(16) . . ?
S3 C10 S4 122.77(13) . . ?
C12 C11 C16 121.7(2) . . ?
C12 C11 S4 128.03(19) . . ?
C16 C11 S4 110.25(16) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 N2 126.7(2) . . ?
C11 C16 N2 113.06(19) . . ?
C18 C17 C22 110.8(2) . . ?
C18 C17 P1 112.21(17) . . ?
C22 C17 P1 110.55(17) . . ?
C18 C17 H17 107.7 . . ?
C22 C17 H17 107.7 . . ?
P1 C17 H17 107.7 . . ?
C19 C18 C17 111.4(2) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.6(2) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.3(3) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 109.50(19) . . ?
C24 C23 P1 118.19(18) . . ?
C28 C23 P1 112.11(15) . . ?
C24 C23 H23 105.3 . . ?
C28 C23 H23 105.3 . . ?
P1 C23 H23 105.3 . . ?
C25 C24 C23 110.4(2) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.1(2) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 110.9(2) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 110.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C30A C29A C34A 108.6(4) . . ?
C30A C29A P1 116.1(4) . . ?
C34A C29A P1 114.9(4) . . ?
C30A C29A H29A 105.4 . . ?
C34A C29A H29A 105.4 . . ?
P1 C29A H29A 105.4 . . ?
C29A C30A C31A 110.4(4) . . ?
C29A C30A H30A 109.6 . . ?
C31A C30A H30A 109.6 . . ?
C29A C30A H30B 109.6 . . ?
C31A C30A H30B 109.6 . . ?
H30A C30A H30B 108.1 . . ?
C32A C31A C30A 111.1(4) . . ?
C32A C31A H31A 109.4 . . ?
C30A C31A H31A 109.4 . . ?
C32A C31A H31B 109.4 . . ?
C30A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C33A C32A C31A 112.2(4) . . ?
C33A C32A H32A 109.2 . . ?
C31A C32A H32A 109.2 . . ?
C33A C32A H32B 109.2 . . ?
C31A C32A H32B 109.2 . . ?
H32A C32A H32B 107.9 . . ?
C32A C33A C34A 111.1(4) . . ?
C32A C33A H33A 109.4 . . ?
C34A C33A H33A 109.4 . . ?
C32A C33A H33B 109.4 . . ?
C34A C33A H33B 109.4 . . ?
H33A C33A H33B 108.0 . . ?
C29A C34A C33A 109.4(4) . . ?
C29A C34A H34A 109.8 . . ?
C33A C34A H34A 109.8 . . ?
C29A C34A H34B 109.8 . . ?
C33A C34A H34B 109.8 . . ?
H34A C34A H34B 108.2 . . ?
C30B C29B C34B 106(2) . . ?
C30B C29B P1 113(2) . . ?
C34B C29B P1 114(2) . . ?
C30B C29B H29B 107.6 . . ?
C34B C29B H29B 107.6 . . ?
P1 C29B H29B 107.6 . . ?
C29B C30B C31B 110(2) . . ?
C29B C30B H30C 109.6 . . ?
C31B C30B H30C 109.6 . . ?
C29B C30B H30D 109.6 . . ?
C31B C30B H30D 109.6 . . ?
H30C C30B H30D 108.1 . . ?
C32B C31B C30B 113.0(18) . . ?
C32B C31B H31C 109.0 . . ?
C30B C31B H31C 109.0 . . ?
C32B C31B H31D 109.0 . . ?
C30B C31B H31D 109.0 . . ?
H31C C31B H31D 107.8 . . ?
C33B C32B C31B 111.1(18) . . ?
C33B C32B H32C 109.4 . . ?
C31B C32B H32C 109.4 . . ?
C33B C32B H32D 109.4 . . ?
C31B C32B H32D 109.4 . . ?
H32C C32B H32D 108.0 . . ?
C32B C33B C34B 111.4(16) . . ?
C32B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
C32B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 108.0 . . ?
C29B C34B C33B 112.8(18) . . ?
C29B C34B H34C 109.0 . . ?
C33B C34B H34C 109.0 . . ?
C29B C34B H34D 109.0 . . ?
C33B C34B H34D 109.0 . . ?
H34C C34B H34D 107.8 . . ?
B1 S5 B2 94.02(11) . . ?
B1 S5 Ru1 62.65(8) . . ?
B2 S5 Ru1 62.07(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B2 2.276(2) . ?
Ru1 B1 2.293(3) . ?
Ru1 P1 2.3071(6) . ?
Ru1 S3 2.3837(6) . ?
Ru1 S1 2.3848(6) . ?
Ru1 S5 2.4184(6) . ?
Ru1 H1B 1.69(3) . ?
Ru1 H2B 1.69(3) . ?
S1 C1 1.694(2) . ?
S2 C2 1.738(2) . ?
S2 C1 1.741(2) . ?
S3 C10 1.695(2) . ?
S4 C10 1.734(2) . ?
S4 C11 1.744(2) . ?
P1 C17 1.862(2) . ?
P1 C23 1.866(2) . ?
P1 C29A 1.866(5) . ?
P1 C29B 1.91(3) . ?
N1 C1 1.341(3) . ?
N1 C7 1.402(3) . ?
N1 B1 1.540(3) . ?
N2 C10 1.346(3) . ?
N2 C16 1.404(3) . ?
N2 B2 1.544(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
B1 S5 1.914(3) . ?
B1 H1A 1.09(3) . ?
B1 H1B 1.29(3) . ?
B2 S5 1.917(3) . ?
B2 H2A 1.05(3) . ?
B2 H2B 1.37(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.535(4) . ?
C17 C22 1.541(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.534(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(3) . ?
C23 C28 1.539(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29A C30A 1.520(5) . ?
C29A C34A 1.544(9) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.547(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.533(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.470(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.562(6) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C29B C30B 1.523(18) . ?
C29B C34B 1.54(2) . ?
C29B H29B 1.0000 . ?
C30B C31B 1.548(18) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.536(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.452(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.554(17) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 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
C7 N1 C1 S1 -178.68(17) . . . . ?
B1 N1 C1 S1 -4.1(3) . . . . ?
C7 N1 C1 S2 1.0(2) . . . . ?
B1 N1 C1 S2 175.53(17) . . . . ?
Ru1 S1 C1 N1 3.1(2) . . . . ?
Ru1 S1 C1 S2 -176.50(12) . . . . ?
C2 S2 C1 N1 -1.35(18) . . . . ?
C2 S2 C1 S1 178.33(16) . . . . ?
C1 S2 C2 C3 -177.7(3) . . . . ?
C1 S2 C2 C7 1.33(19) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
S2 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C6 C7 N1 -179.6(2) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
S2 C2 C7 C6 179.40(19) . . . . ?
C3 C2 C7 N1 178.1(2) . . . . ?
S2 C2 C7 N1 -1.1(3) . . . . ?
C1 N1 C7 C6 179.6(2) . . . . ?
B1 N1 C7 C6 5.2(4) . . . . ?
C1 N1 C7 C2 0.0(3) . . . . ?
B1 N1 C7 C2 -174.3(2) . . . . ?
C1 N1 B1 S5 -71.9(2) . . . . ?
C7 N1 B1 S5 102.0(2) . . . . ?
C1 N1 B1 Ru1 2.5(3) . . . . ?
C7 N1 B1 Ru1 176.44(17) . . . . ?
C10 N2 B2 S5 73.2(2) . . . . ?
C16 N2 B2 S5 -102.4(2) . . . . ?
C10 N2 B2 Ru1 -1.6(3) . . . . ?
C16 N2 B2 Ru1 -177.29(17) . . . . ?
C16 N2 C10 S3 178.86(17) . . . . ?
B2 N2 C10 S3 2.7(3) . . . . ?
C16 N2 C10 S4 -1.3(3) . . . . ?
B2 N2 C10 S4 -177.47(17) . . . . ?
Ru1 S3 C10 N2 -2.1(2) . . . . ?
Ru1 S3 C10 S4 178.14(13) . . . . ?
C11 S4 C10 N2 0.77(19) . . . . ?
C11 S4 C10 S3 -179.43(16) . . . . ?
C10 S4 C11 C12 179.7(2) . . . . ?
C10 S4 C11 C16 0.00(19) . . . . ?
C16 C11 C12 C13 1.6(4) . . . . ?
S4 C11 C12 C13 -178.1(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C14 C15 C16 N2 179.6(2) . . . . ?
C12 C11 C16 C15 -1.9(4) . . . . ?
S4 C11 C16 C15 177.8(2) . . . . ?
C12 C11 C16 N2 179.5(2) . . . . ?
S4 C11 C16 N2 -0.7(3) . . . . ?
C10 N2 C16 C15 -177.1(2) . . . . ?
B2 N2 C16 C15 -1.1(4) . . . . ?
C10 N2 C16 C11 1.4(3) . . . . ?
B2 N2 C16 C11 177.3(2) . . . . ?
C23 P1 C17 C18 56.2(2) . . . . ?
C29A P1 C17 C18 164.3(2) . . . . ?
C29B P1 C17 C18 168.1(11) . . . . ?
Ru1 P1 C17 C18 -66.55(19) . . . . ?
C23 P1 C17 C22 -179.54(19) . . . . ?
C29A P1 C17 C22 -71.5(3) . . . . ?
C29B P1 C17 C22 -67.6(11) . . . . ?
Ru1 P1 C17 C22 57.7(2) . . . . ?
C22 C17 C18 C19 53.6(3) . . . . ?
P1 C17 C18 C19 177.7(2) . . . . ?
C17 C18 C19 C20 -57.2(4) . . . . ?
C18 C19 C20 C21 58.8(4) . . . . ?
C19 C20 C21 C22 -57.5(4) . . . . ?
C20 C21 C22 C17 54.8(4) . . . . ?
C18 C17 C22 C21 -52.5(3) . . . . ?
P1 C17 C22 C21 -177.6(2) . . . . ?
C17 P1 C23 C24 50.7(2) . . . . ?
C29A P1 C23 C24 -59.3(3) . . . . ?
C29B P1 C23 C24 -54.6(16) . . . . ?
Ru1 P1 C23 C24 172.27(16) . . . . ?
C17 P1 C23 C28 179.45(17) . . . . ?
C29A P1 C23 C28 69.5(3) . . . . ?
C29B P1 C23 C28 74.2(16) . . . . ?
Ru1 P1 C23 C28 -58.94(18) . . . . ?
C28 C23 C24 C25 58.4(3) . . . . ?
P1 C23 C24 C25 -171.6(2) . . . . ?
C23 C24 C25 C26 -58.3(3) . . . . ?
C24 C25 C26 C27 56.0(4) . . . . ?
C25 C26 C27 C28 -54.6(4) . . . . ?
C26 C27 C28 C23 55.6(3) . . . . ?
C24 C23 C28 C27 -56.9(3) . . . . ?
P1 C23 C28 C27 169.88(18) . . . . ?
C17 P1 C29A C30A 98.7(4) . . . . ?
C23 P1 C29A C30A -153.1(4) . . . . ?
Ru1 P1 C29A C30A -27.1(5) . . . . ?
C17 P1 C29A C34A -29.4(4) . . . . ?
C23 P1 C29A C34A 78.7(3) . . . . ?
Ru1 P1 C29A C34A -155.3(3) . . . . ?
C34A C29A C30A C31A -59.7(5) . . . . ?
P1 C29A C30A C31A 169.1(4) . . . . ?
C29A C30A C31A C32A 56.2(6) . . . . ?
C30A C31A C32A C33A -54.2(6) . . . . ?
C31A C32A C33A C34A 55.4(6) . . . . ?
C30A C29A C34A C33A 60.3(5) . . . . ?
P1 C29A C34A C33A -167.9(3) . . . . ?
C32A C33A C34A C29A -58.7(5) . . . . ?
C34B C29B C30B C31B 58(4) . . . . ?
P1 C29B C30B C31B -176(2) . . . . ?
C29B C30B C31B C32B -57(3) . . . . ?
C30B C31B C32B C33B 54(3) . . . . ?
C31B C32B C33B C34B -52(3) . . . . ?
C30B C29B C34B C33B -60(3) . . . . ?
P1 C29B C34B C33B 175(2) . . . . ?
C32B C33B C34B C29B 58(3) . . . . ?
