#------------------------------------------------------------------------------
#$Date: 2022-10-01 01:55:24 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711382.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_7711382
loop_
_publ_author_name
'Wei, Yongliang'
'Yang, Xiaowen'
'Tian, Minghui'
'Wang, Xue'
'Wang, Tongdao'
_publ_section_title
;
 Ruthenium tris(σ-B-H) borate complexes: synthesis, structure, and
 reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03092F
_journal_year                    2022
_chemical_formula_moiety         'C30 H49 B N2 Ru'
_chemical_formula_sum            'C30 H49 B N2 Ru'
_chemical_formula_weight         549.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.688(8)
_cell_angle_beta                 97.811(8)
_cell_angle_gamma                90.370(9)
_cell_formula_units_Z            2
_cell_length_a                   10.782(4)
_cell_length_b                   12.152(4)
_cell_length_c                   12.316(4)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.303
_cell_measurement_theta_min      2.662
_cell_volume                     1471.9(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44116
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.627
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0186P)²+0.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8100
_reflns_number_total             8964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03092f2.cif
_cod_data_source_block           4c
_cod_database_code               7711382
_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_max   0.937
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
B1 B 0.66629(15) 0.69437(13) 0.61422(14) 0.0191(3) Uani 1 1 d . . . . .
H1C H 0.5864(18) 0.6276(17) 0.5695(17) 0.030(5) Uiso 1 1 d . . . . .
C1 C 0.70383(13) 0.77660(12) 0.54773(12) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.65595(13) 0.89023(12) 0.57187(12) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.69562(15) 0.96422(13) 0.51848(13) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.6619(19) 1.0403(18) 0.5377(17) 0.034(5) Uiso 1 1 d . . . . .
C4 C 0.78211(16) 0.92930(14) 0.43965(14) 0.0278(3) Uani 1 1 d . . . . .
C5 C 0.82587(15) 0.81555(14) 0.41222(14) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.8831(18) 0.7904(16) 0.3574(17) 0.028(5) Uiso 1 1 d . . . . .
C6 C 0.78734(14) 0.73946(12) 0.46388(12) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.55989(15) 0.93366(14) 0.65472(15) 0.0255(3) Uani 1 1 d . . . . .
H7A H 0.489(2) 0.8757(19) 0.6359(18) 0.037(5) Uiso 1 1 d . . . . .
H7B H 0.594(2) 0.9496(19) 0.736(2) 0.041(6) Uiso 1 1 d . . . . .
H7C H 0.5233(19) 1.0037(19) 0.6516(18) 0.038(5) Uiso 1 1 d . . . . .
C9 C 0.83517(17) 0.61549(14) 0.42665(15) 0.0292(3) Uani 1 1 d . . . . .
H9A H 0.885(2) 0.6014(19) 0.491(2) 0.042(6) Uiso 1 1 d . . . . .
H9B H 0.765(2) 0.5549(19) 0.3964(18) 0.039(5) Uiso 1 1 d . . . . .
H9C H 0.886(2) 0.6010(19) 0.367(2) 0.046(6) Uiso 1 1 d . . . . .
C8 C 0.8276(2) 1.01189(19) 0.3857(2) 0.0429(5) Uani 1 1 d . . . . .
H8A H 0.767(3) 1.054(3) 0.361(3) 0.100(11) Uiso 1 1 d . . . . .
H8B H 0.891(3) 1.069(3) 0.436(3) 0.104(12) Uiso 1 1 d . . . . .
H8C H 0.861(3) 0.973(3) 0.316(3) 0.076(9) Uiso 1 1 d . . . . .
C20 C 0.65668(12) 0.58284(11) 0.79235(11) 0.0156(2) Uani 1 1 d . . . . .
C22 C 0.56027(13) 0.40153(12) 0.75554(12) 0.0185(2) Uani 1 1 d . . . . .
C21 C 0.48646(13) 0.48618(12) 0.81640(12) 0.0191(3) Uani 1 1 d . . . . .
C27 C 0.53748(15) 0.26862(13) 0.70652(14) 0.0246(3) Uani 1 1 d . . . . .
H27A H 0.5484(18) 0.2315(17) 0.6212(18) 0.032(5) Uiso 1 1 d . . . . .
H27B H 0.5912(18) 0.2328(17) 0.7489(17) 0.031(5) Uiso 1 1 d . . . . .
H27C H 0.4523(19) 0.2471(17) 0.7094(17) 0.030(5) Uiso 1 1 d . . . . .
C26 C 0.36659(14) 0.46923(14) 0.85737(15) 0.0259(3) Uani 1 1 d . . . . .
H26A H 0.3816(19) 0.4862(18) 0.9417(19) 0.039(5) Uiso 1 1 d . . . . .
H26B H 0.3018(18) 0.5197(16) 0.8424(16) 0.026(5) Uiso 1 1 d . . . . .
H26C H 0.3321(18) 0.3849(17) 0.8129(17) 0.030(5) Uiso 1 1 d . . . . .
C28 C 0.77048(13) 0.40802(12) 0.68116(13) 0.0214(3) Uani 1 1 d . . . . .
H28 H 0.8288(16) 0.4761(16) 0.7016(15) 0.021(4) Uiso 1 1 d . . . . .
C30 C 0.73189(18) 0.35507(15) 0.54660(15) 0.0326(4) Uani 1 1 d . . . . .
H30A H 0.677(2) 0.287(2) 0.520(2) 0.052(6) Uiso 1 1 d . . . . .
H30B H 0.696(2) 0.4145(19) 0.5183(18) 0.039(5) Uiso 1 1 d . . . . .
H30C H 0.803(2) 0.3309(19) 0.5111(19) 0.042(6) Uiso 1 1 d . . . . .
C29 C 0.83467(16) 0.32055(15) 0.72887(19) 0.0338(4) Uani 1 1 d . . . . .
H29A H 0.847(2) 0.354(2) 0.813(2) 0.045(6) Uiso 1 1 d . . . . .
H29B H 0.787(2) 0.2450(19) 0.7020(18) 0.037(5) Uiso 1 1 d . . . . .
H29C H 0.919(2) 0.309(2) 0.705(2) 0.054(7) Uiso 1 1 d . . . . .
C23 C 0.49645(13) 0.71543(12) 0.88931(13) 0.0206(3) Uani 1 1 d . . . . .
H23 H 0.5653(15) 0.7684(14) 0.8948(14) 0.013(4) Uiso 1 1 d . . . . .
C24 C 0.46288(17) 0.74505(15) 1.01316(15) 0.0302(3) Uani 1 1 d . . . . .
H24A H 0.531(2) 0.7309(18) 1.0637(19) 0.038(5) Uiso 1 1 d . . . . .
H24B H 0.446(2) 0.829(2) 1.0487(19) 0.043(6) Uiso 1 1 d . . . . .
H24C H 0.391(2) 0.700(2) 1.0128(19) 0.044(6) Uiso 1 1 d . . . . .
C25 C 0.38934(15) 0.72979(16) 0.80260(16) 0.0299(3) Uani 1 1 d . . . . .
H25A H 0.412(2) 0.7098(19) 0.7249(19) 0.039(5) Uiso 1 1 d . . . . .
H25B H 0.318(2) 0.6773(19) 0.7933(18) 0.040(5) Uiso 1 1 d . . . . .
H25C H 0.3666(19) 0.8111(18) 0.8321(18) 0.035(5) Uiso 1 1 d . . . . .
C11 C 0.89727(13) 0.88264(12) 0.85489(13) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.97029(13) 0.78261(13) 0.81428(12) 0.0211(3) Uani 1 1 d . . . . .
C13 C 0.95933(13) 0.71150(12) 0.88427(12) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.87799(13) 0.77014(12) 0.96912(12) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.83702(13) 0.87344(12) 0.94931(13) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.89058(18) 0.98443(15) 0.81432(18) 0.0339(4) Uani 1 1 d . . . . .
H16A H 0.905(2) 0.959(2) 0.730(2) 0.051(6) Uiso 1 1 d . . . . .
H16B H 0.810(2) 1.018(2) 0.819(2) 0.047(6) Uiso 1 1 d . . . . .
H16C H 0.947(2) 1.049(2) 0.865(2) 0.058(7) Uiso 1 1 d . . . . .
C17 C 1.04788(15) 0.75483(17) 0.71567(15) 0.0303(3) Uani 1 1 d . . . . .
H17A H 1.058(2) 0.670(2) 0.6769(19) 0.041(6) Uiso 1 1 d . . . . .
H17B H 1.011(2) 0.7829(19) 0.655(2) 0.044(6) Uiso 1 1 d . . . . .
H17C H 1.129(2) 0.7950(18) 0.7463(18) 0.038(5) Uiso 1 1 d . . . . .
C18 C 1.03697(16) 0.60932(15) 0.88397(16) 0.0303(3) Uani 1 1 d . . . . .
H18A H 0.995(2) 0.5574(19) 0.9100(19) 0.040(6) Uiso 1 1 d . . . . .
H18B H 1.0557(19) 0.5623(18) 0.8026(19) 0.038(5) Uiso 1 1 d . . . . .
H18C H 1.118(2) 0.6403(19) 0.937(2) 0.043(6) Uiso 1 1 d . . . . .
C19 C 0.84796(17) 0.73158(17) 1.06490(15) 0.0312(3) Uani 1 1 d . . . . .
H19A H 0.776(2) 0.7644(19) 1.0922(19) 0.044(6) Uiso 1 1 d . . . . .
H19B H 0.834(2) 0.647(2) 1.039(2) 0.054(7) Uiso 1 1 d . . . . .
H19C H 0.910(2) 0.7597(19) 1.130(2) 0.044(6) Uiso 1 1 d . . . . .
C15 C 0.75729(17) 0.96567(15) 1.02165(17) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.699(2) 0.9897(18) 0.9712(19) 0.038(5) Uiso 1 1 d . . . . .
H15B H 0.711(2) 0.9397(19) 1.065(2) 0.043(6) Uiso 1 1 d . . . . .
H15C H 0.810(2) 1.034(2) 1.076(2) 0.061(7) Uiso 1 1 d . . . . .
N1 N 0.66469(10) 0.46180(9) 0.74305(10) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.54729(10) 0.59699(10) 0.83931(10) 0.0168(2) Uani 1 1 d . . . . .
Ru1 Ru 0.77598(2) 0.71554(2) 0.78886(2) 0.01433(3) Uani 1 1 d . . . . .
H1A H 0.6480(17) 0.7553(16) 0.7189(16) 0.027(5) Uiso 1 1 d . . . . .
H1B H 0.7586(16) 0.6354(15) 0.6383(15) 0.023(4) 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'
B B 0.0013 0.0007 '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'
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
H1C B1 H1A 108.5(13) . . ?
H1C B1 H1B 105.7(12) . . ?
C1 B1 H1C 117.3(10) . . ?
C1 B1 H1A 112.0(8) . . ?
C1 B1 H1B 112.9(8) . . ?
H1A B1 H1B 98.6(11) . . ?
C2 C1 B1 121.39(12) . . ?
C6 C1 B1 121.30(12) . . ?
C6 C1 C2 117.30(13) . . ?
C1 C2 C7 120.71(13) . . ?
C3 C2 C1 120.72(13) . . ?
C3 C2 C7 118.57(13) . . ?
C2 C3 H3 118.2(12) . . ?
C4 C3 C2 121.76(14) . . ?
C4 C3 H3 120.1(12) . . ?
C3 C4 C5 117.63(14) . . ?
C3 C4 C8 121.23(15) . . ?
C5 C4 C8 121.14(16) . . ?
C4 C5 H5 118.2(11) . . ?
C4 C5 C6 121.79(14) . . ?
C6 C5 H5 120.0(11) . . ?
C1 C6 C9 120.40(13) . . ?
C5 C6 C1 120.68(13) . . ?
C5 C6 C9 118.91(13) . . ?
C2 C7 H7A 113.3(12) . . ?
C2 C7 H7B 112.5(13) . . ?
C2 C7 H7C 112.4(12) . . ?
H7A C7 H7B 104.9(17) . . ?
H7A C7 H7C 104.7(17) . . ?
H7B C7 H7C 108.4(17) . . ?
C6 C9 H9A 113.6(13) . . ?
C6 C9 H9B 110.7(12) . . ?
C6 C9 H9C 111.3(13) . . ?
H9A C9 H9B 106.2(17) . . ?
H9A C9 H9C 106.4(18) . . ?
H9B C9 H9C 108.3(18) . . ?
C4 C8 H8A 115(2) . . ?
C4 C8 H8B 114(2) . . ?
C4 C8 H8C 114.1(18) . . ?
H8A C8 H8B 106(3) . . ?
H8A C8 H8C 101(3) . . ?
H8B C8 H8C 105(3) . . ?
N1 C20 Ru1 128.50(9) . . ?
N2 C20 N1 104.05(11) . . ?
N2 C20 Ru1 127.36(9) . . ?
C21 C22 C27 128.47(13) . . ?
C21 C22 N1 106.71(12) . . ?
N1 C22 C27 124.80(12) . . ?
C22 C21 C26 128.22(13) . . ?
C22 C21 N2 106.52(12) . . ?
N2 C21 C26 125.21(12) . . ?
C22 C27 H27A 111.7(11) . . ?
C22 C27 H27B 112.5(12) . . ?
C22 C27 H27C 110.5(11) . . ?
H27A C27 H27B 108.1(16) . . ?
H27A C27 H27C 105.8(16) . . ?
H27B C27 H27C 108.0(16) . . ?
C21 C26 H26A 109.8(13) . . ?
C21 C26 H26B 113.0(11) . . ?
C21 C26 H26C 109.3(11) . . ?
H26A C26 H26B 108.9(16) . . ?
H26A C26 H26C 109.4(16) . . ?
H26B C26 H26C 106.4(15) . . ?
C30 C28 H28 108.2(10) . . ?
C30 C28 C29 113.34(13) . . ?
C29 C28 H28 107.9(10) . . ?
N1 C28 H28 102.7(10) . . ?
N1 C28 C30 111.40(13) . . ?
N1 C28 C29 112.55(13) . . ?
C28 C30 H30A 112.8(14) . . ?
C28 C30 H30B 111.4(12) . . ?
C28 C30 H30C 108.4(14) . . ?
H30A C30 H30B 110.4(19) . . ?
H30A C30 H30C 106.5(19) . . ?
H30B C30 H30C 107.1(18) . . ?
C28 C29 H29A 110.1(13) . . ?
C28 C29 H29B 112.6(12) . . ?
C28 C29 H29C 108.4(14) . . ?
H29A C29 H29B 107.7(18) . . ?
H29A C29 H29C 106.9(19) . . ?
H29B C29 H29C 110.9(18) . . ?
C24 C23 H23 109.0(10) . . ?
C24 C23 C25 113.21(13) . . ?
C25 C23 H23 107.3(10) . . ?
N2 C23 H23 102.7(9) . . ?
N2 C23 C24 112.89(12) . . ?
N2 C23 C25 111.09(12) . . ?
C23 C24 H24A 110.5(12) . . ?
C23 C24 H24B 109.7(13) . . ?
C23 C24 H24C 112.9(13) . . ?
H24A C24 H24B 107.7(18) . . ?
H24A C24 H24C 108.0(18) . . ?
H24B C24 H24C 107.8(18) . . ?
C23 C25 H25A 111.8(13) . . ?
C23 C25 H25B 110.5(13) . . ?
C23 C25 H25C 109.2(12) . . ?
H25A C25 H25B 107.0(17) . . ?
H25A C25 H25C 108.7(17) . . ?
H25B C25 H25C 109.6(17) . . ?
C12 C11 C10 107.27(13) . . ?
C12 C11 C16 126.57(15) . . ?
C12 C11 Ru1 69.99(8) . . ?
C10 C11 C16 126.01(14) . . ?
C10 C11 Ru1 69.29(8) . . ?
C16 C11 Ru1 129.25(11) . . ?
C11 C12 C13 108.97(12) . . ?
C11 C12 C17 125.68(14) . . ?
C11 C12 Ru1 72.49(8) . . ?
C13 C12 C17 125.35(14) . . ?
C13 C12 Ru1 70.10(8) . . ?
C17 C12 Ru1 124.01(10) . . ?
C12 C13 C18 126.26(13) . . ?
C12 C13 Ru1 70.94(8) . . ?
C14 C13 C12 107.23(12) . . ?
C14 C13 C18 125.59(14) . . ?
C14 C13 Ru1 71.35(8) . . ?
C18 C13 Ru1 131.50(11) . . ?
C13 C14 C19 125.07(14) . . ?
C13 C14 Ru1 70.24(8) . . ?
C10 C14 C13 107.93(12) . . ?
C10 C14 C19 126.92(14) . . ?
C10 C14 Ru1 70.46(8) . . ?
C19 C14 Ru1 127.18(11) . . ?
C11 C10 C15 124.43(15) . . ?
C11 C10 Ru1 72.23(8) . . ?
C14 C10 C11 108.54(12) . . ?
C14 C10 C15 126.69(15) . . ?
C14 C10 Ru1 71.23(8) . . ?
C15 C10 Ru1 127.69(11) . . ?
C11 C16 H16A 111.9(13) . . ?
C11 C16 H16B 112.1(14) . . ?
C11 C16 H16C 111.3(15) . . ?
H16A C16 H16B 106.8(19) . . ?
H16A C16 H16C 110(2) . . ?
H16B C16 H16C 104(2) . . ?
C12 C17 H17A 112.4(13) . . ?
C12 C17 H17B 111.4(13) . . ?
C12 C17 H17C 110.0(12) . . ?
H17A C17 H17B 107.9(18) . . ?
H17A C17 H17C 108.3(17) . . ?
H17B C17 H17C 106.6(18) . . ?
C13 C18 H18A 111.4(13) . . ?
C13 C18 H18B 110.4(12) . . ?
C13 C18 H18C 110.0(12) . . ?
H18A C18 H18B 108.4(17) . . ?
H18A C18 H18C 108.7(18) . . ?
H18B C18 H18C 107.8(17) . . ?
C14 C19 H19A 110.3(14) . . ?
C14 C19 H19B 113.3(14) . . ?
C14 C19 H19C 110.7(14) . . ?
H19A C19 H19B 106(2) . . ?
H19A C19 H19C 105.6(19) . . ?
H19B C19 H19C 110(2) . . ?
C10 C15 H15A 110.2(12) . . ?
C10 C15 H15B 113.8(14) . . ?
C10 C15 H15C 109.2(15) . . ?
H15A C15 H15B 106.4(19) . . ?
H15A C15 H15C 109.3(19) . . ?
H15B C15 H15C 108(2) . . ?
C20 N1 C22 111.43(11) . . ?
C20 N1 C28 121.49(11) . . ?
C22 N1 C28 127.02(11) . . ?
C20 N2 C21 111.25(11) . . ?
C20 N2 C23 121.17(11) . . ?
C21 N2 C23 126.90(11) . . ?
C20 Ru1 C11 159.03(5) . . y
C20 Ru1 C12 145.90(5) . . y
C20 Ru1 C13 109.04(6) . . y
C20 Ru1 C14 97.88(5) . . y
C20 Ru1 C10 120.60(6) . . y
C20 Ru1 H1A 85.7(6) . . y
C20 Ru1 H1B 85.8(6) . . y
C11 Ru1 H1A 100.4(6) . . y
C11 Ru1 H1B 115.2(6) . . y
C12 Ru1 C11 37.52(5) . . y
C12 Ru1 C14 64.26(5) . . y
C12 Ru1 H1A 127.4(6) . . y
C12 Ru1 H1B 98.0(6) . . y
C13 Ru1 C11 64.28(6) . . y
C13 Ru1 C12 38.97(6) . . y
C13 Ru1 C14 38.42(5) . . y
C13 Ru1 C10 64.41(5) . . y
C13 Ru1 H1A 164.7(6) . . y
C13 Ru1 H1B 114.7(6) . . y
C14 Ru1 C11 64.14(6) . . y
C14 Ru1 H1A 138.0(6) . . y
C14 Ru1 H1B 152.6(6) . . y
C10 Ru1 C11 38.48(6) . . y
C10 Ru1 C12 63.86(5) . . y
C10 Ru1 C14 38.31(5) . . y
C10 Ru1 H1A 104.9(6) . . y
C10 Ru1 H1B 153.1(6) . . y
H1A Ru1 H1B 69.3(8) . . y
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
B1 H1C 1.105(19) . ?
B1 C1 1.597(2) . ?
B1 H1A 1.258(18) . ?
B1 H1B 1.298(17) . ?
C1 C2 1.4127(19) . ?
C1 C6 1.407(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.507(2) . ?
C3 H3 0.95(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.393(2) . ?
C4 C8 1.512(2) . ?
C5 H5 0.941(19) . ?
C5 C6 1.397(2) . ?
C6 C9 1.512(2) . ?
C7 H7A 0.98(2) . ?
C7 H7B 0.96(2) . ?
C7 H7C 0.95(2) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.97(2) . ?
C9 H9C 0.94(2) . ?
C8 H8A 0.92(4) . ?
C8 H8B 0.93(4) . ?
C8 H8C 0.93(3) . ?
C20 N1 1.3662(16) . ?
C20 N2 1.3662(17) . ?
C20 Ru1 2.0733(14) . y
C22 C21 1.3532(19) . ?
C22 C27 1.4952(19) . ?
C22 N1 1.3968(17) . ?
C21 C26 1.490(2) . ?
C21 N2 1.4029(17) . ?
C27 H27A 1.00(2) . ?
C27 H27B 0.95(2) . ?
C27 H27C 0.96(2) . ?
C26 H26A 0.97(2) . ?
C26 H26B 0.977(19) . ?
C26 H26C 1.00(2) . ?
C28 H28 0.966(18) . ?
C28 C30 1.523(2) . ?
C28 C29 1.528(2) . ?
C28 N1 1.4733(17) . ?
C30 H30A 0.94(2) . ?
C30 H30B 0.98(2) . ?
C30 H30C 0.93(2) . ?
C29 H29A 0.95(2) . ?
C29 H29B 0.97(2) . ?
C29 H29C 0.99(2) . ?
C23 H23 0.958(16) . ?
C23 C24 1.522(2) . ?
C23 C25 1.522(2) . ?
C23 N2 1.4729(17) . ?
C24 H24A 0.96(2) . ?
C24 H24B 0.97(2) . ?
C24 H24C 0.94(2) . ?
C25 H25A 0.96(2) . ?
C25 H25B 0.97(2) . ?
C25 H25C 0.96(2) . ?
C11 C12 1.413(2) . ?
C11 C10 1.446(2) . ?
C11 C16 1.501(2) . ?
C11 Ru1 2.2130(15) . y
C12 C13 1.451(2) . ?
C12 C17 1.501(2) . ?
C12 Ru1 2.1805(15) . y
C13 C14 1.4323(19) . ?
C13 C18 1.501(2) . ?
C13 Ru1 2.1693(15) . y
C14 C10 1.430(2) . ?
C14 C19 1.498(2) . ?
C14 Ru1 2.1840(15) . y
C10 C15 1.496(2) . ?
C10 Ru1 2.1738(14) . y
C16 H16A 1.00(2) . ?
C16 H16B 0.96(2) . ?
C16 H16C 0.94(3) . ?
C17 H17A 0.97(2) . ?
C17 H17B 0.97(2) . ?
C17 H17C 0.95(2) . ?
C18 H18A 0.95(2) . ?
C18 H18B 0.99(2) . ?
C18 H18C 1.00(2) . ?
C19 H19A 0.92(2) . ?
C19 H19B 0.95(2) . ?
C19 H19C 0.92(2) . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.92(2) . ?
C15 H15C 0.96(3) . ?
Ru1 H1A 1.699(18) . y
Ru1 H1B 1.712(17) . y
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
B1 C1 C2 C3 176.02(13) . . . . ?
B1 C1 C2 C7 -4.7(2) . . . . ?
B1 C1 C6 C5 -175.72(13) . . . . ?
B1 C1 C6 C9 5.3(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C1 C6 C5 3.4(2) . . . . ?
C2 C1 C6 C9 -175.53(14) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
C2 C3 C4 C8 -177.89(17) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 C9 177.87(15) . . . . ?
C6 C1 C2 C3 -3.1(2) . . . . ?
C6 C1 C2 C7 176.18(13) . . . . ?
C7 C2 C3 C4 -178.85(14) . . . . ?
C8 C4 C5 C6 178.20(17) . . . . ?
C22 C21 N2 C20 0.88(16) . . . . ?
C22 C21 N2 C23 171.44(13) . . . . ?
C21 C22 N1 C20 -1.48(16) . . . . ?
C21 C22 N1 C28 -178.80(13) . . . . ?
C27 C22 C21 C26 4.3(3) . . . . ?
C27 C22 C21 N2 -178.18(14) . . . . ?
C27 C22 N1 C20 177.12(13) . . . . ?
C27 C22 N1 C28 -0.2(2) . . . . ?
C26 C21 N2 C20 178.53(14) . . . . ?
C26 C21 N2 C23 -10.9(2) . . . . ?
C30 C28 N1 C20 -104.39(15) . . . . ?
C30 C28 N1 C22 72.68(18) . . . . ?
C29 C28 N1 C20 127.03(14) . . . . ?
C29 C28 N1 C22 -55.90(19) . . . . ?
C24 C23 N2 C20 -129.72(14) . . . . ?
C24 C23 N2 C21 60.57(19) . . . . ?
C25 C23 N2 C20 101.87(15) . . . . ?
C25 C23 N2 C21 -67.85(18) . . . . ?
C11 C12 C13 C14 -0.09(15) . . . . ?
C11 C12 C13 C18 -169.56(14) . . . . ?
C11 C12 C13 Ru1 62.43(10) . . . . ?
C12 C11 C10 C14 2.40(15) . . . . ?
C12 C11 C10 C15 176.08(14) . . . . ?
C12 C11 C10 Ru1 -59.96(10) . . . . ?
C12 C13 C14 C10 1.58(15) . . . . ?
C12 C13 C14 C19 -175.58(14) . . . . ?
C12 C13 C14 Ru1 62.25(9) . . . . ?
C13 C14 C10 C11 -2.47(15) . . . . ?
C13 C14 C10 C15 -175.96(14) . . . . ?
C13 C14 C10 Ru1 60.53(10) . . . . ?
C10 C11 C12 C13 -1.41(15) . . . . ?
C10 C11 C12 C17 179.21(13) . . . . ?
C10 C11 C12 Ru1 59.51(9) . . . . ?
C16 C11 C12 C13 174.44(14) . . . . ?
C16 C11 C12 C17 -4.9(2) . . . . ?
C16 C11 C12 Ru1 -124.63(15) . . . . ?
C16 C11 C10 C14 -173.48(14) . . . . ?
C16 C11 C10 C15 0.2(2) . . . . ?
C16 C11 C10 Ru1 124.15(15) . . . . ?
C17 C12 C13 C14 179.29(13) . . . . ?
C17 C12 C13 C18 9.8(2) . . . . ?
C17 C12 C13 Ru1 -118.20(14) . . . . ?
C18 C13 C14 C10 171.14(14) . . . . ?
C18 C13 C14 C19 -6.0(2) . . . . ?
C18 C13 C14 Ru1 -128.20(15) . . . . ?
C19 C14 C10 C11 174.62(14) . . . . ?
C19 C14 C10 C15 1.1(2) . . . . ?
C19 C14 C10 Ru1 -122.38(15) . . . . ?
N1 C20 N2 C21 -1.72(15) . . . . ?
N1 C20 N2 C23 -172.91(11) . . . . ?
N1 C22 C21 C26 -177.21(14) . . . . ?
N1 C22 C21 N2 0.35(15) . . . . ?
N2 C20 N1 C22 1.95(15) . . . . ?
N2 C20 N1 C28 179.44(12) . . . . ?
Ru1 C20 N1 C22 -174.70(10) . . . . ?
Ru1 C20 N1 C28 2.79(18) . . . . ?
Ru1 C20 N2 C21 174.98(10) . . . . ?
Ru1 C20 N2 C23 3.79(18) . . . . ?
Ru1 C11 C12 C13 -60.93(9) . . . . ?
Ru1 C11 C12 C17 119.70(14) . . . . ?
Ru1 C11 C10 C14 62.36(9) . . . . ?
Ru1 C11 C10 C15 -123.96(15) . . . . ?
Ru1 C12 C13 C14 -62.52(9) . . . . ?
Ru1 C12 C13 C18 128.02(15) . . . . ?
Ru1 C13 C14 C10 -60.67(9) . . . . ?
Ru1 C13 C14 C19 122.17(14) . . . . ?
Ru1 C14 C10 C11 -63.00(10) . . . . ?
Ru1 C14 C10 C15 123.51(15) . . . . ?
