#------------------------------------------------------------------------------
#$Date: 2022-03-08 01:50:30 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709677.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_7709677
loop_
_publ_author_name
'Saha, Suvam'
'Haridas, Anagha'
'Assanar, Faneesha'
'Bansal, Charu'
'Sudhadevi Antharjanam, P. K.'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cooperative B--H activation by Cp* based κ2-N,S-chelated Ru(ii) and
 Mo(ii) complexes (Cp* = η5-C5Me5)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00242F
_journal_year                    2022
_chemical_formula_moiety         'C26 H32 B N Ru S2'
_chemical_formula_sum            'C26 H32 B N Ru S2'
_chemical_formula_weight         534.52
_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-2018/3
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.158(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1446(16)
_cell_length_b                   15.785(3)
_cell_length_c                   9.154(4)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.61
_cell_measurement_theta_min      2.30
_cell_volume                     2563.0(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.1483
_diffrn_reflns_av_unetI/netI     0.1482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.815
_diffrn_reflns_theta_max         24.815
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+1.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2063
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00242f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2563.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709677
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.925
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 0.35037(4) 0.46881(4) 0.23136(7) 0.0507(3) Uani 1 1 d . . . . .
C1 C 0.3645(6) 0.4787(7) 0.0057(9) 0.069(3) Uani 1 1 d . U . . .
C2 C 0.3589(6) 0.5601(6) 0.0623(12) 0.074(3) Uani 1 1 d . U . . .
C3 C 0.4189(7) 0.5718(7) 0.1844(11) 0.083(3) Uani 1 1 d . U . . .
C4 C 0.4622(5) 0.4963(8) 0.2034(10) 0.079(3) Uani 1 1 d . U . . .
C5 C 0.4280(6) 0.4410(6) 0.0905(11) 0.071(3) Uani 1 1 d . U . . .
C6 C 0.4610(7) 0.3553(6) 0.0653(13) 0.140(5) Uani 1 1 d . U . . .
H6A H 0.508579 0.363101 0.036901 0.209 Uiso 1 1 calc R U . . .
H6B H 0.427059 0.325832 -0.012826 0.209 Uiso 1 1 calc R U . . .
H6C H 0.468327 0.322739 0.155742 0.209 Uiso 1 1 calc R U . . .
C7 C 0.3115(6) 0.4381(7) -0.1283(10) 0.128(5) Uani 1 1 d . U . . .
H7A H 0.263458 0.466032 -0.145255 0.193 Uiso 1 1 calc R U . . .
H7B H 0.305139 0.379195 -0.108300 0.193 Uiso 1 1 calc R U . . .
H7C H 0.332745 0.443728 -0.215446 0.193 Uiso 1 1 calc R U . . .
C8 C 0.2992(7) 0.6245(8) -0.0085(15) 0.165(6) Uani 1 1 d . U . . .
H8A H 0.252959 0.595578 -0.049839 0.248 Uiso 1 1 calc R U . . .
H8B H 0.316216 0.654529 -0.086441 0.248 Uiso 1 1 calc R U . . .
H8C H 0.290829 0.663946 0.066188 0.248 Uiso 1 1 calc R U . . .
C9 C 0.4353(8) 0.6509(7) 0.2732(13) 0.182(7) Uani 1 1 d . U . . .
H9A H 0.460150 0.690535 0.220374 0.273 Uiso 1 1 calc R U . . .
H9B H 0.467289 0.638179 0.368214 0.273 Uiso 1 1 calc R U . . .
H9C H 0.388905 0.675041 0.288389 0.273 Uiso 1 1 calc R U . . .
C10 C 0.5353(6) 0.4844(10) 0.3127(11) 0.176(6) Uani 1 1 d . U . . .
H10A H 0.535366 0.430224 0.360574 0.264 Uiso 1 1 calc R U . . .
H10B H 0.541306 0.528358 0.386697 0.264 Uiso 1 1 calc R U . . .
H10C H 0.576152 0.486795 0.261130 0.264 Uiso 1 1 calc R U . . .
C11 C 0.1911(5) 0.5654(5) 0.2942(8) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.1325(5) 0.5675(6) 0.1654(10) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.0897(5) 0.6405(7) 0.1298(9) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.050587 0.640527 0.045863 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1036(5) 0.7124(6) 0.2148(11) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.1578(5) 0.7082(5) 0.3415(10) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.166212 0.755789 0.402672 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2015(5) 0.6368(5) 0.3847(9) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.2585(5) 0.6392(5) 0.5307(8) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.308352 0.643330 0.511116 0.120 Uiso 1 1 calc R U . . .
H17B H 0.254591 0.588399 0.586159 0.120 Uiso 1 1 calc R U . . .
H17C H 0.248970 0.687483 0.587770 0.120 Uiso 1 1 calc R U . . .
C18 C 0.1147(5) 0.4893(6) 0.0659(10) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.065488 0.495237 0.002809 0.134 Uiso 1 1 calc R U . . .
H18B H 0.115744 0.439785 0.127234 0.134 Uiso 1 1 calc R U . . .
H18C H 0.151545 0.483718 0.005156 0.134 Uiso 1 1 calc R U . . .
C19 C 0.0569(6) 0.7925(6) 0.1693(10) 0.097(3) Uani 1 1 d . . . . .
H19A H 0.043058 0.816920 0.255743 0.145 Uiso 1 1 calc R U . . .
H19B H 0.012241 0.778317 0.096831 0.145 Uiso 1 1 calc R U . . .
H19C H 0.086256 0.832589 0.126839 0.145 Uiso 1 1 calc R U . . .
C20 C 0.1807(6) 0.4048(5) 0.5150(8) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.1236(5) 0.4602(6) 0.5287(9) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.117831 0.511143 0.476348 0.077 Uiso 1 1 calc R U . . .
C22 C 0.0752(6) 0.4391(7) 0.6214(10) 0.080(3) Uani 1 1 d . . . . .
H22 H 0.036930 0.476420 0.631548 0.096 Uiso 1 1 calc R U . . .
C23 C 0.0831(6) 0.3624(7) 0.7000(10) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.050079 0.349153 0.761800 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1395(6) 0.3065(7) 0.6859(9) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.145055 0.255248 0.737069 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1878(5) 0.3290(6) 0.5933(9) 0.062(3) Uani 1 1 d . . . . .
C26 C 0.2872(5) 0.3503(5) 0.4509(8) 0.054(2) Uani 1 1 d . . . . .
S1 S 0.26539(16) 0.27154(15) 0.5672(3) 0.0764(8) Uani 1 1 d . . . . .
S2 S 0.36197(14) 0.34746(14) 0.3728(2) 0.0611(7) Uani 1 1 d . . . . .
N1 N 0.2366(4) 0.4144(4) 0.4316(6) 0.0460(17) Uani 1 1 d . . . . .
B1 B 0.2475(6) 0.4872(6) 0.3247(10) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.314(4) 0.516(4) 0.374(6) 0.050(19) Uiso 1 1 d . . . . .
H2 H 0.248(4) 0.456(4) 0.192(8) 0.09(3) 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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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
C1 Ru1 C4 64.0(3) . . ?
C1 Ru1 C2 38.1(3) . . ?
C4 Ru1 C2 64.1(4) . . ?
C1 Ru1 C3 63.8(3) . . ?
C4 Ru1 C3 38.6(4) . . ?
C2 Ru1 C3 38.1(3) . . ?
C1 Ru1 C5 37.6(3) . . ?
C4 Ru1 C5 38.0(3) . . ?
C2 Ru1 C5 63.1(4) . . ?
C3 Ru1 C5 63.4(4) . . ?
C1 Ru1 B1 129.9(4) . . ?
C4 Ru1 B1 155.5(4) . . ?
C2 Ru1 B1 112.5(4) . . ?
C3 Ru1 B1 123.1(4) . . ?
C5 Ru1 B1 164.9(4) . . ?
C1 Ru1 S2 126.1(3) . . ?
C4 Ru1 S2 105.0(3) . . ?
C2 Ru1 S2 162.9(3) . . ?
C3 Ru1 S2 139.2(4) . . ?
C5 Ru1 S2 100.1(3) . . ?
B1 Ru1 S2 83.0(3) . . ?
C1 Ru1 H1 146.2(19) . . ?
C4 Ru1 H1 121(2) . . ?
C2 Ru1 H1 110.6(19) . . ?
C3 Ru1 H1 99(2) . . ?
C5 Ru1 H1 159(2) . . ?
B1 Ru1 H1 35(2) . . ?
S2 Ru1 H1 86.3(18) . . ?
C1 Ru1 H2 98(2) . . ?
C4 Ru1 H2 161(2) . . ?
C2 Ru1 H2 99(2) . . ?
C3 Ru1 H2 131(2) . . ?
C5 Ru1 H2 129(2) . . ?
B1 Ru1 H2 36(2) . . ?
S2 Ru1 H2 89(2) . . ?
H1 Ru1 H2 70(3) . . ?
C5 C1 C2 107.8(9) . . ?
C5 C1 C7 125.4(11) . . ?
C2 C1 C7 126.8(11) . . ?
C5 C1 Ru1 71.4(5) . . ?
C2 C1 Ru1 71.1(5) . . ?
C7 C1 Ru1 124.1(6) . . ?
C1 C2 C3 108.2(9) . . ?
C1 C2 C8 123.7(11) . . ?
C3 C2 C8 128.0(11) . . ?
C1 C2 Ru1 70.8(5) . . ?
C3 C2 Ru1 71.0(5) . . ?
C8 C2 Ru1 127.0(7) . . ?
C2 C3 C4 107.8(9) . . ?
C2 C3 C9 125.4(13) . . ?
C4 C3 C9 126.7(12) . . ?
C2 C3 Ru1 71.0(5) . . ?
C4 C3 Ru1 70.6(6) . . ?
C9 C3 Ru1 125.8(7) . . ?
C5 C4 C3 106.6(9) . . ?
C5 C4 C10 127.6(12) . . ?
C3 C4 C10 125.4(12) . . ?
C5 C4 Ru1 71.1(5) . . ?
C3 C4 Ru1 70.8(6) . . ?
C10 C4 Ru1 128.6(7) . . ?
C1 C5 C4 109.6(9) . . ?
C1 C5 C6 127.5(11) . . ?
C4 C5 C6 122.8(11) . . ?
C1 C5 Ru1 71.0(5) . . ?
C4 C5 Ru1 70.9(5) . . ?
C6 C5 Ru1 127.2(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.7(8) . . ?
C16 C11 B1 121.5(7) . . ?
C12 C11 B1 120.6(8) . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 C18 119.5(8) . . ?
C11 C12 C18 120.5(8) . . ?
C14 C13 C12 121.8(8) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 117.4(8) . . ?
C15 C14 C19 122.2(10) . . ?
C13 C14 C19 120.4(9) . . ?
C14 C15 C16 123.5(8) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 119.4(8) . . ?
C15 C16 C17 118.4(8) . . ?
C11 C16 C17 122.1(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.3(9) . . ?
C21 C20 N1 128.6(8) . . ?
C25 C20 N1 112.0(9) . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.9(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.2(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.1(9) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C20 C25 C24 122.3(9) . . ?
C20 C25 S1 111.8(7) . . ?
C24 C25 S1 125.9(8) . . ?
N1 C26 S2 123.9(6) . . ?
N1 C26 S1 112.3(6) . . ?
S2 C26 S1 123.8(5) . . ?
C25 S1 C26 90.4(4) . . ?
C26 S2 Ru1 103.5(3) . . ?
C26 N1 C20 113.5(7) . . ?
C26 N1 B1 117.6(7) . . ?
C20 N1 B1 128.9(7) . . ?
N1 B1 C11 121.6(8) . . ?
N1 B1 Ru1 112.0(6) . . ?
C11 B1 Ru1 126.4(6) . . ?
N1 B1 H1 106(3) . . ?
C11 B1 H1 108(3) . . ?
Ru1 B1 H1 52(3) . . ?
N1 B1 H2 109(3) . . ?
C11 B1 H2 105(3) . . ?
Ru1 B1 H2 55(3) . . ?
H1 B1 H2 106(4) . . ?
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 C1 2.140(8) . ?
Ru1 C4 2.143(9) . ?
Ru1 C2 2.144(9) . ?
Ru1 C3 2.144(9) . ?
Ru1 C5 2.145(9) . ?
Ru1 B1 2.229(10) . ?
Ru1 S2 2.297(2) . ?
Ru1 H1 1.75(6) . ?
Ru1 H2 1.83(7) . ?
C1 C5 1.380(12) . ?
C1 C2 1.397(12) . ?
C1 C7 1.531(11) . ?
C2 C3 1.399(13) . ?
C2 C8 1.527(12) . ?
C3 C4 1.417(13) . ?
C3 C9 1.485(11) . ?
C4 C5 1.395(12) . ?
C4 C10 1.495(12) . ?
C5 C6 1.518(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.387(9) . ?
C11 C12 1.411(11) . ?
C11 B1 1.591(12) . ?
C12 C13 1.390(11) . ?
C12 C18 1.528(11) . ?
C13 C14 1.369(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(11) . ?
C14 C19 1.530(11) . ?
C15 C16 1.387(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.509(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.381(11) . ?
C20 C25 1.387(10) . ?
C20 N1 1.401(10) . ?
C21 C22 1.384(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(11) . ?
C24 H24 0.9300 . ?
C25 S1 1.733(10) . ?
C26 N1 1.353(9) . ?
C26 S2 1.661(9) . ?
C26 S1 1.736(8) . ?
N1 B1 1.549(11) . ?
B1 H1 1.27(6) . ?
B1 H2 1.31(7) . ?
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
C5 C1 C2 C3 -0.9(10) . . . . ?
C7 C1 C2 C3 -179.6(8) . . . . ?
Ru1 C1 C2 C3 61.5(7) . . . . ?
C5 C1 C2 C8 175.4(9) . . . . ?
C7 C1 C2 C8 -3.3(15) . . . . ?
Ru1 C1 C2 C8 -122.2(10) . . . . ?
C5 C1 C2 Ru1 -62.4(6) . . . . ?
C7 C1 C2 Ru1 118.9(9) . . . . ?
C1 C2 C3 C4 0.0(11) . . . . ?
C8 C2 C3 C4 -176.1(9) . . . . ?
Ru1 C2 C3 C4 61.3(7) . . . . ?
C1 C2 C3 C9 177.7(9) . . . . ?
C8 C2 C3 C9 1.7(16) . . . . ?
Ru1 C2 C3 C9 -120.9(10) . . . . ?
C1 C2 C3 Ru1 -61.4(6) . . . . ?
C8 C2 C3 Ru1 122.6(10) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C9 C3 C4 C5 -176.8(9) . . . . ?
Ru1 C3 C4 C5 62.5(6) . . . . ?
C2 C3 C4 C10 174.3(9) . . . . ?
C9 C3 C4 C10 -3.5(17) . . . . ?
Ru1 C3 C4 C10 -124.2(10) . . . . ?
C2 C3 C4 Ru1 -61.5(7) . . . . ?
C9 C3 C4 Ru1 120.7(10) . . . . ?
C2 C1 C5 C4 1.5(11) . . . . ?
C7 C1 C5 C4 -179.8(8) . . . . ?
Ru1 C1 C5 C4 -60.7(7) . . . . ?
C2 C1 C5 C6 -175.0(9) . . . . ?
C7 C1 C5 C6 3.7(15) . . . . ?
Ru1 C1 C5 C6 122.8(9) . . . . ?
C2 C1 C5 Ru1 62.2(6) . . . . ?
C7 C1 C5 Ru1 -119.1(9) . . . . ?
C3 C4 C5 C1 -1.5(11) . . . . ?
C10 C4 C5 C1 -174.7(9) . . . . ?
Ru1 C4 C5 C1 60.7(7) . . . . ?
C3 C4 C5 C6 175.2(8) . . . . ?
C10 C4 C5 C6 2.1(15) . . . . ?
Ru1 C4 C5 C6 -122.5(9) . . . . ?
C3 C4 C5 Ru1 -62.3(7) . . . . ?
C10 C4 C5 Ru1 124.6(10) . . . . ?
C16 C11 C12 C13 2.7(12) . . . . ?
B1 C11 C12 C13 -171.7(8) . . . . ?
C16 C11 C12 C18 -176.2(8) . . . . ?
B1 C11 C12 C18 9.4(12) . . . . ?
C11 C12 C13 C14 1.4(13) . . . . ?
C18 C12 C13 C14 -179.7(8) . . . . ?
C12 C13 C14 C15 -4.1(13) . . . . ?
C12 C13 C14 C19 178.0(8) . . . . ?
C13 C14 C15 C16 2.9(13) . . . . ?
C19 C14 C15 C16 -179.3(8) . . . . ?
C14 C15 C16 C11 1.1(13) . . . . ?
C14 C15 C16 C17 -178.2(8) . . . . ?
C12 C11 C16 C15 -3.9(11) . . . . ?
B1 C11 C16 C15 170.4(8) . . . . ?
C12 C11 C16 C17 175.4(8) . . . . ?
B1 C11 C16 C17 -10.3(12) . . . . ?
C25 C20 C21 C22 0.5(12) . . . . ?
N1 C20 C21 C22 -178.1(8) . . . . ?
C20 C21 C22 C23 -0.4(13) . . . . ?
C21 C22 C23 C24 0.0(14) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C21 C20 C25 C24 -0.1(12) . . . . ?
N1 C20 C25 C24 178.7(7) . . . . ?
C21 C20 C25 S1 -177.1(6) . . . . ?
N1 C20 C25 S1 1.7(8) . . . . ?
C23 C24 C25 C20 -0.4(14) . . . . ?
C23 C24 C25 S1 176.2(7) . . . . ?
C20 C25 S1 C26 -0.1(6) . . . . ?
C24 C25 S1 C26 -177.0(8) . . . . ?
N1 C26 S1 C25 -1.6(6) . . . . ?
S2 C26 S1 C25 178.1(5) . . . . ?
N1 C26 S2 Ru1 -2.2(7) . . . . ?
S1 C26 S2 Ru1 178.1(4) . . . . ?
S2 C26 N1 C20 -176.8(5) . . . . ?
S1 C26 N1 C20 2.9(8) . . . . ?
S2 C26 N1 B1 2.8(10) . . . . ?
S1 C26 N1 B1 -177.5(5) . . . . ?
C21 C20 N1 C26 175.7(8) . . . . ?
C25 C20 N1 C26 -3.0(9) . . . . ?
C21 C20 N1 B1 -3.9(13) . . . . ?
C25 C20 N1 B1 177.5(7) . . . . ?
C26 N1 B1 C11 179.8(7) . . . . ?
C20 N1 B1 C11 -0.6(12) . . . . ?
C26 N1 B1 Ru1 -1.8(8) . . . . ?
C20 N1 B1 Ru1 177.7(6) . . . . ?
C16 C11 B1 N1 87.7(10) . . . . ?
C12 C11 B1 N1 -98.2(9) . . . . ?
C16 C11 B1 Ru1 -90.4(9) . . . . ?
C12 C11 B1 Ru1 83.7(9) . . . . ?
