# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2194526'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H62 B P Ru'
_chemical_formula_sum            'C37 H62 B P Ru'
_chemical_formula_weight         649.71
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0172(2)
_cell_length_b                   12.1842(2)
_cell_length_c                   16.9434(3)
_cell_angle_alpha                65.7160(10)
_cell_angle_beta                 81.0310(10)
_cell_angle_gamma                64.7590(10)
_cell_volume                     1704.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8259
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8260
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5378
_reflns_number_total             5799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.039
_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)+(0.0237P)²+1.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C26(H26), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5412(2) 0.7028(2) 0.35011(15) 0.0125(5) Uani 1 1 d . . . . .
C1 C 0.4524(2) 0.7355(2) 0.42974(13) 0.0122(4) Uani 1 1 d . . . . .
C6 C 0.3099(2) 0.8373(2) 0.41886(13) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.2388(2) 0.8698(2) 0.48860(14) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.144063 0.940209 0.479308 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3024(2) 0.8024(2) 0.57121(13) 0.0148(4) Uani 1 1 d . . . . .
C3 C 0.4386(2) 0.6962(2) 0.58311(13) 0.0142(4) Uani 1 1 d . . . . .
H3 H 0.481978 0.645650 0.639665 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5129(2) 0.6620(2) 0.51474(13) 0.0129(4) Uani 1 1 d . . . . .
C7 C 0.6599(2) 0.5445(2) 0.53277(14) 0.0176(4) Uani 1 1 d . . . . .
H7A H 0.656813 0.483741 0.509801 0.026 Uiso 1 1 calc R U . . .
H7B H 0.679566 0.499437 0.595413 0.026 Uiso 1 1 calc R U . . .
H7C H 0.738386 0.574261 0.504777 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2307(2) 0.9107(2) 0.33138(14) 0.0211(5) Uani 1 1 d . . . . .
H9A H 0.285034 0.959485 0.289572 0.032 Uiso 1 1 calc R U . . .
H9B H 0.130708 0.972373 0.336592 0.032 Uiso 1 1 calc R U . . .
H9C H 0.225100 0.847833 0.311433 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2265(2) 0.8412(2) 0.64587(14) 0.0192(5) Uani 1 1 d . . . . .
H8A H 0.192984 0.773703 0.686478 0.029 Uiso 1 1 calc R U . . .
H8B H 0.141351 0.925660 0.623761 0.029 Uiso 1 1 calc R U . . .
H8C H 0.295885 0.849409 0.675758 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6771(2) 0.9230(2) 0.33993(13) 0.0130(4) Uani 1 1 d . . . . .
C11 C 0.8293(2) 0.8477(2) 0.32674(13) 0.0128(4) Uani 1 1 d . . . . .
C12 C 0.8536(2) 0.88932(19) 0.23600(13) 0.0116(4) Uani 1 1 d . . . . .
C13 C 0.7161(2) 0.98656(19) 0.19195(13) 0.0129(4) Uani 1 1 d . . . . .
C14 C 0.6089(2) 1.0075(2) 0.25683(13) 0.0136(4) Uani 1 1 d . . . . .
C15 C 0.6963(3) 1.0724(2) 0.09701(14) 0.0198(5) Uani 1 1 d . . . . .
H15A H 0.769182 1.024195 0.064334 0.030 Uiso 1 1 calc R U . . .
H15B H 0.710023 1.151946 0.087176 0.030 Uiso 1 1 calc R U . . .
H15C H 0.596604 1.096975 0.077624 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4557(2) 1.1133(2) 0.23792(16) 0.0229(5) Uani 1 1 d . . . . .
H16A H 0.415599 1.121186 0.185724 0.034 Uiso 1 1 calc R U . . .
H16B H 0.458459 1.197162 0.228668 0.034 Uiso 1 1 calc R U . . .
H16C H 0.392754 1.090783 0.286999 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6106(2) 0.9240(2) 0.42551(14) 0.0191(5) Uani 1 1 d . . . . .
H17A H 0.503082 0.956600 0.420862 0.029 Uiso 1 1 calc R U . . .
H17B H 0.635666 0.981602 0.441699 0.029 Uiso 1 1 calc R U . . .
H17C H 0.649767 0.834522 0.469837 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9446(2) 0.7529(2) 0.39707(14) 0.0186(5) Uani 1 1 d . . . . .
H18A H 0.903581 0.697550 0.444659 0.028 Uiso 1 1 calc R U . . .
H18B H 0.975887 0.801942 0.418541 0.028 Uiso 1 1 calc R U . . .
H18C H 1.029848 0.697391 0.373993 0.028 Uiso 1 1 calc R U . . .
C19 C 1.0019(2) 0.8595(2) 0.19474(14) 0.0159(4) Uani 1 1 d . . . . .
H19A H 1.071926 0.772771 0.231641 0.024 Uiso 1 1 calc R U . . .
H19B H 1.037198 0.926483 0.187780 0.024 Uiso 1 1 calc R U . . .
H19C H 0.993314 0.859600 0.137862 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6272(2) 0.60864(19) 0.17660(13) 0.0106(4) Uani 1 1 d . . . . .
H20 H 0.607731 0.556358 0.237057 0.013 Uiso 1 1 calc R U . . .
C21 C 0.4754(2) 0.7163(2) 0.13888(13) 0.0138(4) Uani 1 1 d . . . . .
H21A H 0.437434 0.774697 0.171390 0.017 Uiso 1 1 calc R U . . .
H21B H 0.485625 0.770186 0.077717 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3653(2) 0.6576(2) 0.14371(14) 0.0177(5) Uani 1 1 d . . . . .
H22A H 0.270575 0.729357 0.115896 0.021 Uiso 1 1 calc R U . . .
H22B H 0.346615 0.612221 0.205211 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4217(2) 0.5599(2) 0.09905(14) 0.0186(5) Uani 1 1 d . . . . .
H23A H 0.350726 0.519473 0.107058 0.022 Uiso 1 1 calc R U . . .
H23B H 0.429430 0.606960 0.036146 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5724(2) 0.4527(2) 0.13669(14) 0.0173(4) Uani 1 1 d . . . . .
H24A H 0.609700 0.393351 0.104913 0.021 Uiso 1 1 calc R U . . .
H24B H 0.562404 0.399975 0.198166 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6834(2) 0.5120(2) 0.13029(13) 0.0142(4) Uani 1 1 d . . . . .
H25A H 0.699601 0.558712 0.068575 0.017 Uiso 1 1 calc R U . . .
H25B H 0.779116 0.440493 0.156838 0.017 Uiso 1 1 calc R U . . .
C26 C 0.8335(2) 0.73976(19) 0.07928(13) 0.0116(4) Uani 1 1 d . . . . .
H26 H 0.884263 0.790483 0.086133 0.014 Uiso 1 1 calc R U . . .
C27 C 0.7108(2) 0.8422(2) 0.01048(13) 0.0137(4) Uani 1 1 d . . . . .
H27A H 0.660708 0.797224 -0.003095 0.016 Uiso 1 1 calc R U . . .
H27B H 0.636699 0.905361 0.034254 0.016 Uiso 1 1 calc R U . . .
C28 C 0.7712(2) 0.9175(2) -0.07296(13) 0.0191(5) Uani 1 1 d . . . . .
H28A H 0.810757 0.971133 -0.060959 0.023 Uiso 1 1 calc R U . . .
H28B H 0.689992 0.977933 -0.116640 0.023 Uiso 1 1 calc R U . . .
C29 C 0.8936(2) 0.8231(2) -0.10929(14) 0.0195(5) Uani 1 1 d . . . . .
H29A H 0.851023 0.778607 -0.129115 0.023 Uiso 1 1 calc R U . . .
H29B H 0.937118 0.873523 -0.159831 0.023 Uiso 1 1 calc R U . . .
C30 C 1.0138(2) 0.7204(2) -0.04084(14) 0.0192(5) Uani 1 1 d . . . . .
H30A H 1.062880 0.764423 -0.025248 0.023 Uiso 1 1 calc R U . . .
H30B H 1.089066 0.658240 -0.064921 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9506(2) 0.6443(2) 0.04043(13) 0.0156(4) Uani 1 1 d . . . . .
H31A H 1.031046 0.578378 0.083702 0.019 Uiso 1 1 calc R U . . .
H31B H 0.905053 0.597150 0.025585 0.019 Uiso 1 1 calc R U . . .
C32 C 0.9230(2) 0.51207(19) 0.23975(13) 0.0107(4) Uani 1 1 d . . . . .
H32 H 0.950044 0.464889 0.199537 0.013 Uiso 1 1 calc R U . . .
C33 C 0.8936(2) 0.4193(2) 0.32803(13) 0.0148(4) Uani 1 1 d . . . . .
H33A H 0.872830 0.460003 0.370961 0.018 Uiso 1 1 calc R U . . .
H33B H 0.806106 0.404307 0.323147 0.018 Uiso 1 1 calc R U . . .
C34 C 1.0284(2) 0.2876(2) 0.35857(14) 0.0174(4) Uani 1 1 d . . . . .
H34A H 1.009760 0.229814 0.416495 0.021 Uiso 1 1 calc R U . . .
H34B H 1.043371 0.243696 0.318077 0.021 Uiso 1 1 calc R U . . .
C35 C 1.1677(2) 0.3060(2) 0.36330(14) 0.0184(5) Uani 1 1 d . . . . .
H35A H 1.158404 0.337946 0.409817 0.022 Uiso 1 1 calc R U . . .
H35B H 1.253553 0.220252 0.377993 0.022 Uiso 1 1 calc R U . . .
C36 C 1.1938(2) 0.4038(2) 0.27776(14) 0.0163(4) Uani 1 1 d . . . . .
H36A H 1.216086 0.366606 0.232783 0.020 Uiso 1 1 calc R U . . .
H36B H 1.280007 0.419259 0.284267 0.020 Uiso 1 1 calc R U . . .
C37 C 1.0581(2) 0.5345(2) 0.24909(13) 0.0135(4) Uani 1 1 d . . . . .
H37A H 1.076788 0.596064 0.192982 0.016 Uiso 1 1 calc R U . . .
H37B H 1.038822 0.574305 0.292387 0.016 Uiso 1 1 calc R U . . .
H1A H 0.686(3) 0.664(2) 0.3530(15) 0.023(6) Uiso 1 1 d . . . . .
H1B H 0.515(2) 0.806(2) 0.2754(14) 0.013(5) Uiso 1 1 d . . . . .
H1C H 0.525(2) 0.626(2) 0.3404(14) 0.012(5) Uiso 1 1 d . . . . .
P1 P 0.76165(5) 0.67020(5) 0.18929(3) 0.00907(11) Uani 1 1 d . . . . .
Ru1 Ru 0.68500(2) 0.80255(2) 0.26987(2) 0.00841(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.592(3) . ?
B1 H1A 1.32(2) . ?
B1 H1B 1.33(2) . ?
B1 H1C 1.09(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.411(3) . ?
C6 C5 1.394(3) . ?
C6 C9 1.516(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C4 C3 1.394(3) . ?
C4 C8 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(3) . ?
C2 C7 1.514(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.445(3) . ?
C10 C14 1.420(3) . ?
C10 C17 1.501(3) . ?
C10 Ru1 2.2071(19) . ?
C11 C12 1.424(3) . ?
C11 C18 1.499(3) . ?
C11 Ru1 2.2062(19) . ?
C12 C13 1.435(3) . ?
C12 C19 1.500(3) . ?
C12 Ru1 2.2409(19) . ?
C13 C14 1.434(3) . ?
C13 C15 1.503(3) . ?
C13 Ru1 2.214(2) . ?
C14 C16 1.499(3) . ?
C14 Ru1 2.1999(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.534(3) . ?
C20 C25 1.542(3) . ?
C20 P1 1.8728(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 1.0000 . ?
C26 C27 1.539(3) . ?
C26 C31 1.545(3) . ?
C26 P1 1.874(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.532(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.533(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.528(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C33 1.535(3) . ?
C32 C37 1.532(3) . ?
C32 P1 1.8642(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.534(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
P1 Ru1 2.3415(5) . ?
Ru1 H1A 1.69(2) . ?
Ru1 H1B 1.68(2) . ?

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 B1 H1A 116.6(10) . . ?
C1 B1 H1B 114.6(9) . . ?
C1 B1 H1C 113.1(11) . . ?
H1A B1 H1B 97.3(14) . . ?
H1A B1 H1C 104.9(15) . . ?
H1B B1 H1C 108.9(14) . . ?
C6 C1 B1 121.82(18) . . ?
C2 C1 B1 120.97(18) . . ?
C2 C1 C6 117.21(18) . . ?
C1 C6 C9 120.31(18) . . ?
C5 C6 C1 120.64(19) . . ?
C5 C6 C9 119.03(18) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.92(19) . . ?
C4 C5 H5 119.0 . . ?
C5 C4 C3 117.38(18) . . ?
C5 C4 C8 121.52(19) . . ?
C3 C4 C8 121.09(19) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 122.02(19) . . ?
C2 C3 H3 119.0 . . ?
C1 C2 C7 120.40(18) . . ?
C3 C2 C1 120.56(19) . . ?
C3 C2 C7 119.04(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C17 125.60(19) . . ?
C11 C10 Ru1 70.86(10) . . ?
C14 C10 C11 107.27(17) . . ?
C14 C10 C17 126.63(19) . . ?
C14 C10 Ru1 70.93(11) . . ?
C17 C10 Ru1 129.70(14) . . ?
C10 C11 C18 125.30(18) . . ?
C10 C11 Ru1 70.93(11) . . ?
C12 C11 C10 108.23(17) . . ?
C12 C11 C18 126.16(18) . . ?
C12 C11 Ru1 72.65(11) . . ?
C18 C11 Ru1 127.15(14) . . ?
C11 C12 C13 108.12(17) . . ?
C11 C12 C19 125.38(18) . . ?
C11 C12 Ru1 70.01(11) . . ?
C13 C12 C19 125.24(19) . . ?
C13 C12 Ru1 70.19(11) . . ?
C19 C12 Ru1 135.48(13) . . ?
C12 C13 C15 125.84(19) . . ?
C12 C13 Ru1 72.24(11) . . ?
C14 C13 C12 107.39(17) . . ?
C14 C13 C15 125.41(18) . . ?
C14 C13 Ru1 70.52(11) . . ?
C15 C13 Ru1 132.93(14) . . ?
C10 C14 C13 108.95(17) . . ?
C10 C14 C16 126.50(19) . . ?
C10 C14 Ru1 71.48(11) . . ?
C13 C14 C16 124.19(19) . . ?
C13 C14 Ru1 71.56(11) . . ?
C16 C14 Ru1 128.48(14) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 104.9 . . ?
C21 C20 C25 109.91(15) . . ?
C21 C20 P1 114.69(14) . . ?
C25 C20 H20 104.9 . . ?
C25 C20 P1 116.36(13) . . ?
P1 C20 H20 104.9 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.41(17) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 111.97(17) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.46(16) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.19(17) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C20 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 C20 111.07(16) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 H26 104.8 . . ?
C27 C26 C31 108.63(16) . . ?
C27 C26 P1 113.48(13) . . ?
C31 C26 H26 104.8 . . ?
C31 C26 P1 118.91(14) . . ?
P1 C26 H26 104.8 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.12(16) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.15(17) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.86(17) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.41(17) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
C30 C31 C26 110.11(17) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 H32 107.0 . . ?
C33 C32 P1 114.77(13) . . ?
C37 C32 H32 107.0 . . ?
C37 C32 C33 108.69(16) . . ?
C37 C32 P1 111.87(13) . . ?
P1 C32 H32 107.0 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 C32 109.98(16) . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 111.68(17) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.34(17) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.95(17) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C32 C37 H37A 109.6 . . ?
C32 C37 H37B 109.6 . . ?
C36 C37 C32 110.16(16) . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C20 P1 C26 107.47(9) . . ?
C20 P1 Ru1 116.76(6) . . ?
C26 P1 Ru1 115.62(6) . . ?
C32 P1 C20 100.78(9) . . ?
C32 P1 C26 101.06(9) . . ?
C32 P1 Ru1 113.08(6) . . ?
C10 Ru1 C12 62.99(7) . . ?
C10 Ru1 C13 63.39(7) . . ?
C10 Ru1 H1A 101.2(8) . . ?
C10 Ru1 H1B 105.6(7) . . ?
C10 Ru1 P1 163.88(5) . . ?
C11 Ru1 C10 38.21(7) . . ?
C11 Ru1 C12 37.34(7) . . ?
C11 Ru1 C13 63.15(7) . . ?
C11 Ru1 H1A 99.7(8) . . ?
C11 Ru1 H1B 142.1(7) . . ?
C11 Ru1 P1 126.13(5) . . ?
C12 Ru1 H1A 129.4(8) . . ?
C12 Ru1 H1B 155.5(7) . . ?
C12 Ru1 P1 101.89(5) . . ?
C13 Ru1 C12 37.57(7) . . ?
C13 Ru1 H1A 162.5(8) . . ?
C13 Ru1 H1B 118.3(7) . . ?
C13 Ru1 P1 108.70(5) . . ?
C14 Ru1 C10 37.59(8) . . ?
C14 Ru1 C11 63.14(7) . . ?
C14 Ru1 C12 62.73(7) . . ?
C14 Ru1 C13 37.91(7) . . ?
C14 Ru1 H1A 132.9(8) . . ?
C14 Ru1 H1B 94.6(7) . . ?
C14 Ru1 P1 142.52(6) . . ?
H1A Ru1 H1B 72.4(11) . . ?
P1 Ru1 H1A 83.9(8) . . ?
P1 Ru1 H1B 90.5(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
B1 C1 C6 C5 -175.53(18) . . . . ?
B1 C1 C6 C9 5.9(3) . . . . ?
B1 C1 C2 C3 176.06(18) . . . . ?
B1 C1 C2 C7 -4.0(3) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
C6 C1 C2 C3 -4.8(3) . . . . ?
C6 C1 C2 C7 175.22(18) . . . . ?
C6 C5 C4 C3 -2.7(3) . . . . ?
C6 C5 C4 C8 178.06(19) . . . . ?
C5 C4 C3 C2 3.3(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C4 C3 C2 C7 -179.45(19) . . . . ?
C2 C1 C6 C5 5.3(3) . . . . ?
C2 C1 C6 C9 -173.31(18) . . . . ?
C9 C6 C5 C4 177.01(19) . . . . ?
C8 C4 C3 C2 -177.51(19) . . . . ?
C10 C11 C12 C13 -2.3(2) . . . . ?
C10 C11 C12 C19 165.36(18) . . . . ?
C10 C11 C12 Ru1 -62.40(13) . . . . ?
C11 C10 C14 C13 -0.2(2) . . . . ?
C11 C10 C14 C16 -173.45(19) . . . . ?
C11 C10 C14 Ru1 61.92(13) . . . . ?
C11 C12 C13 C14 2.2(2) . . . . ?
C11 C12 C13 C15 169.40(18) . . . . ?
C11 C12 C13 Ru1 -59.98(13) . . . . ?
C12 C13 C14 C10 -1.2(2) . . . . ?
C12 C13 C14 C16 172.23(18) . . . . ?
C12 C13 C14 Ru1 -63.27(13) . . . . ?
C14 C10 C11 C12 1.5(2) . . . . ?
C14 C10 C11 C18 175.48(18) . . . . ?
C14 C10 C11 Ru1 -61.96(13) . . . . ?
C15 C13 C14 C10 -168.51(18) . . . . ?
C15 C13 C14 C16 4.9(3) . . . . ?
C15 C13 C14 Ru1 129.4(2) . . . . ?
C17 C10 C11 C12 -170.81(19) . . . . ?
C17 C10 C11 C18 3.1(3) . . . . ?
C17 C10 C11 Ru1 125.7(2) . . . . ?
C17 C10 C14 C13 172.06(18) . . . . ?
C17 C10 C14 C16 -1.2(3) . . . . ?
C17 C10 C14 Ru1 -125.8(2) . . . . ?
C18 C11 C12 C13 -176.17(18) . . . . ?
C18 C11 C12 C19 -8.5(3) . . . . ?
C18 C11 C12 Ru1 123.7(2) . . . . ?
C19 C12 C13 C14 -165.52(18) . . . . ?
C19 C12 C13 C15 1.7(3) . . . . ?
C19 C12 C13 Ru1 132.33(19) . . . . ?
C20 C21 C22 C23 -55.7(2) . . . . ?
C21 C20 C25 C24 -56.4(2) . . . . ?
C21 C20 P1 C26 -76.90(15) . . . . ?
C21 C20 P1 C32 177.75(14) . . . . ?
C21 C20 P1 Ru1 54.87(16) . . . . ?
C21 C22 C23 C24 55.3(2) . . . . ?
C22 C23 C24 C25 -55.9(2) . . . . ?
C23 C24 C25 C20 57.3(2) . . . . ?
C25 C20 C21 C22 55.5(2) . . . . ?
C25 C20 P1 C26 53.35(17) . . . . ?
C25 C20 P1 C32 -52.00(16) . . . . ?
C25 C20 P1 Ru1 -174.88(12) . . . . ?
C26 C27 C28 C29 55.3(2) . . . . ?
C27 C26 C31 C30 58.6(2) . . . . ?
C27 C26 P1 C20 52.79(16) . . . . ?
C27 C26 P1 C32 157.94(14) . . . . ?
C27 C26 P1 Ru1 -79.60(14) . . . . ?
C27 C28 C29 C30 -53.8(2) . . . . ?
C28 C29 C30 C31 56.4(2) . . . . ?
C29 C30 C31 C26 -59.3(2) . . . . ?
C31 C26 C27 C28 -57.3(2) . . . . ?
C31 C26 P1 C20 -76.83(16) . . . . ?
C31 C26 P1 C32 28.32(17) . . . . ?
C31 C26 P1 Ru1 150.77(13) . . . . ?
C32 C33 C34 C35 56.8(2) . . . . ?
C33 C32 C37 C36 60.8(2) . . . . ?
C33 C32 P1 C20 -61.45(15) . . . . ?
C33 C32 P1 C26 -171.85(14) . . . . ?
C33 C32 P1 Ru1 63.95(15) . . . . ?
C33 C34 C35 C36 -53.9(2) . . . . ?
C34 C35 C36 C37 54.5(2) . . . . ?
C35 C36 C37 C32 -58.4(2) . . . . ?
C37 C32 C33 C34 -59.7(2) . . . . ?
C37 C32 P1 C20 174.12(14) . . . . ?
C37 C32 P1 C26 63.72(15) . . . . ?
C37 C32 P1 Ru1 -60.48(14) . . . . ?
P1 C20 C21 C22 -171.12(14) . . . . ?
P1 C20 C25 C24 171.10(14) . . . . ?
P1 C26 C27 C28 168.11(13) . . . . ?
P1 C26 C31 C30 -169.64(14) . . . . ?
P1 C32 C33 C34 174.21(13) . . . . ?
P1 C32 C37 C36 -171.46(14) . . . . ?
Ru1 C10 C11 C12 63.51(13) . . . . ?
Ru1 C10 C11 C18 -122.56(19) . . . . ?
Ru1 C10 C14 C13 -62.12(13) . . . . ?
Ru1 C10 C14 C16 124.6(2) . . . . ?
Ru1 C11 C12 C13 60.10(13) . . . . ?
Ru1 C11 C12 C19 -132.24(19) . . . . ?
Ru1 C12 C13 C14 62.15(13) . . . . ?
Ru1 C12 C13 C15 -130.6(2) . . . . ?
Ru1 C13 C14 C10 62.06(14) . . . . ?
Ru1 C13 C14 C16 -124.50(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2150382'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C19 H29 B Ru)'
_chemical_formula_sum            'C19 H29 B Ru'
_chemical_formula_weight         369.30
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5721(3)
_cell_length_b                   7.85900(10)
_cell_length_c                   27.1629(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.2870(10)
_cell_angle_gamma                90
_cell_volume                     3720.88(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17923
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6766
_reflns_number_total             8180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.031
_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)+(0.0237P)²+2.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru2-C29 \\sim Ru2-C30 \\sim Ru2-C31 \\sim Ru2-C32 \\sim Ru2-C33
 with sigma of 0.02
 C29-C30 \\sim C30-C31 \\sim C31-C32 \\sim C32-C33
 with sigma of 0.02
 C29-C34 \\sim C30-C35 \\sim C31-C36 \\sim C32-C37 \\sim C33-C38
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim B2 \\sim Ru2 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim B2A \\sim Ru2A \\sim C29A
\\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A
\\sim C37A \\sim C38A: within 0.9A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 0.9A
Uanis(Ru2) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(B2A) \\sim Ueq, Uanis(Ru2A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
Uanis(B2) \\sim Ueq, Uanis(B2A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(B2A)=Sof(Ru2A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(B2)=Sof(Ru2)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C24(H24), C22(H22)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.08535(2) 0.07021(2) 0.10304(2) 0.02062(5) Uani 1 1 d . . . . .
B1 B 0.15089(14) 0.1562(3) 0.05542(9) 0.0224(5) Uani 1 1 d . . . . .
H1A H 0.1170(17) 0.259(4) 0.0832(11) 0.060(9) Uiso 1 1 d . . . . .
H1B H 0.0893(17) 0.073(4) 0.0411(11) 0.059(9) Uiso 1 1 d . . . . .
H1C H 0.1804(18) 0.055(4) 0.0902(12) 0.071(10) Uiso 1 1 d . . . . .
C10 C 0.00602(12) -0.1268(3) 0.11934(8) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.20115(11) 0.2267(3) 0.01683(7) 0.0203(4) Uani 1 1 d . . . . .
C14 C -0.03218(12) 0.0346(3) 0.11733(8) 0.0232(5) Uani 1 1 d . . . . .
C6 C 0.25864(12) 0.1248(3) -0.00006(8) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.18976(12) 0.3927(3) -0.00291(8) 0.0225(5) Uani 1 1 d . . . . .
C9 C 0.27299(13) -0.0549(3) 0.01874(9) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.291595 -0.052182 0.054299 0.044 Uiso 1 1 calc R U . . .
H9B H 0.311570 -0.108893 0.000824 0.044 Uiso 1 1 calc R U . . .
H9C H 0.225097 -0.119980 0.013268 0.044 Uiso 1 1 calc R U . . .
C3 C 0.23519(12) 0.4517(3) -0.03785(8) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.226841 0.563157 -0.050948 0.028 Uiso 1 1 calc R U . . .
C11 C 0.06882(13) -0.1208(3) 0.15859(8) 0.0267(5) Uani 1 1 d . . . . .
C15 C -0.01943(14) -0.2752(3) 0.08669(9) 0.0318(5) Uani 1 1 d . . . . .
H15A H -0.032709 -0.235814 0.052445 0.048 Uiso 1 1 calc R U . . .
H15B H -0.064445 -0.328135 0.098245 0.048 Uiso 1 1 calc R U . . .
H15C H 0.022227 -0.358617 0.088033 0.048 Uiso 1 1 calc R U . . .
C12 C 0.06962(14) 0.0455(3) 0.18066(8) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.30285(12) 0.1888(3) -0.03492(8) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.341356 0.118756 -0.045978 0.029 Uiso 1 1 calc R U . . .
C4 C 0.29212(13) 0.3521(3) -0.05394(8) 0.0256(5) Uani 1 1 d . . . . .
C8 C 0.34198(15) 0.4197(3) -0.09109(9) 0.0353(6) Uani 1 1 d . . . . .
H8A H 0.312543 0.420906 -0.124244 0.053 Uiso 1 1 calc R U . . .
H8B H 0.387027 0.346281 -0.091291 0.053 Uiso 1 1 calc R U . . .
H8C H 0.358641 0.535570 -0.081791 0.053 Uiso 1 1 calc R U . . .
C7 C 0.13011(14) 0.5100(3) 0.01431(9) 0.0297(5) Uani 1 1 d . . . . .
H7A H 0.081126 0.449553 0.013059 0.045 Uiso 1 1 calc R U . . .
H7B H 0.123643 0.609891 -0.007425 0.045 Uiso 1 1 calc R U . . .
H7C H 0.146935 0.546592 0.048452 0.045 Uiso 1 1 calc R U . . .
C13 C 0.00719(15) 0.1400(3) 0.15517(9) 0.0308(5) Uani 1 1 d . . . . .
C19 C -0.10250(14) 0.0790(3) 0.08254(9) 0.0355(6) Uani 1 1 d . . . . .
H19A H -0.109145 0.202826 0.081624 0.053 Uiso 1 1 calc R U . . .
H19B H -0.147488 0.025810 0.094056 0.053 Uiso 1 1 calc R U . . .
H19C H -0.096854 0.037437 0.049180 0.053 Uiso 1 1 calc R U . . .
C18 C -0.01549(19) 0.3183(3) 0.16691(11) 0.0496(8) Uani 1 1 d . . . . .
H18A H 0.029477 0.379689 0.182975 0.074 Uiso 1 1 calc R U . . .
H18B H -0.055060 0.314715 0.189268 0.074 Uiso 1 1 calc R U . . .
H18C H -0.035688 0.376714 0.136133 0.074 Uiso 1 1 calc R U . . .
C16 C 0.12214(14) -0.2635(4) 0.17517(10) 0.0426(7) Uani 1 1 d . . . . .
H16A H 0.123661 -0.344121 0.147794 0.064 Uiso 1 1 calc R U . . .
H16B H 0.104028 -0.321797 0.203373 0.064 Uiso 1 1 calc R U . . .
H16C H 0.173716 -0.218060 0.185205 0.064 Uiso 1 1 calc R U . . .
C17 C 0.12449(19) 0.1057(4) 0.22396(9) 0.0559(9) Uani 1 1 d . . . . .
H17A H 0.174005 0.048532 0.223733 0.084 Uiso 1 1 calc R U . . .
H17B H 0.103797 0.079010 0.254900 0.084 Uiso 1 1 calc R U . . .
H17C H 0.131535 0.229013 0.221529 0.084 Uiso 1 1 calc R U . . .
C21 C 0.63965(12) 0.6277(3) 0.24844(8) 0.0215(4) Uani 1 1 d . . . . .
C25 C 0.64632(12) 0.3522(3) 0.28872(8) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.70673(12) 0.4112(3) 0.32243(8) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.729352 0.337352 0.347861 0.029 Uiso 1 1 calc R U . . .
C22 C 0.70084(12) 0.6820(3) 0.28247(8) 0.0237(5) Uani 1 1 d . . . . .
H22 H 0.719852 0.794478 0.280108 0.028 Uiso 1 1 calc R U . . .
C23 C 0.73466(12) 0.5755(3) 0.31972(8) 0.0243(5) Uani 1 1 d . . . . .
C26 C 0.60349(14) 0.7538(3) 0.21057(8) 0.0307(5) Uani 1 1 d . . . . .
H26A H 0.596176 0.700209 0.177738 0.046 Uiso 1 1 calc R U . . .
H26B H 0.637113 0.853014 0.209846 0.046 Uiso 1 1 calc R U . . .
H26C H 0.553694 0.790062 0.219553 0.046 Uiso 1 1 calc R U . . .
C27 C 0.79969(13) 0.6380(4) 0.35752(9) 0.0355(6) Uani 1 1 d . . . . .
H27A H 0.780515 0.656891 0.389423 0.053 Uiso 1 1 calc R U . . .
H27B H 0.819934 0.744981 0.345948 0.053 Uiso 1 1 calc R U . . .
H27C H 0.840613 0.552540 0.361607 0.053 Uiso 1 1 calc R U . . .
C28 C 0.61914(15) 0.1708(3) 0.29345(9) 0.0352(6) Uani 1 1 d . . . . .
H28A H 0.564660 0.170952 0.297888 0.053 Uiso 1 1 calc R U . . .
H28B H 0.648914 0.116804 0.322199 0.053 Uiso 1 1 calc R U . . .
H28C H 0.626254 0.107376 0.263311 0.053 Uiso 1 1 calc R U . . .
C20 C 0.61190(11) 0.4602(3) 0.25086(7) 0.0209(4) Uani 1 1 d . . . . .
B2 B 0.5444(6) 0.4055(11) 0.2103(3) 0.0196(19) Uani 0.614(13) 1 d . U P A 1
Ru2 Ru 0.4671(2) 0.3084(3) 0.16063(13) 0.0285(6) Uani 0.614(13) 1 d D U P A 1
C29 C 0.4380(5) 0.2507(11) 0.0819(3) 0.0263(16) Uani 0.614(13) 1 d D U P A 1
C30 C 0.4297(8) 0.0984(13) 0.1104(5) 0.0220(19) Uani 0.614(13) 1 d D U P A 1
C31 C 0.3719(7) 0.1351(13) 0.1421(6) 0.026(2) Uani 0.614(13) 1 d D U P A 1
C32 C 0.3445(4) 0.3039(11) 0.1333(3) 0.0308(19) Uani 0.614(13) 1 d D U P A 1
C33 C 0.3850(5) 0.3748(9) 0.0956(3) 0.0347(17) Uani 0.614(13) 1 d D U P A 1
C34 C 0.4877(4) 0.2751(11) 0.0421(2) 0.0487(19) Uani 0.614(13) 1 d D U P A 1
H34A H 0.459415 0.242489 0.010076 0.073 Uiso 0.614(13) 1 calc R U P A 1
H34B H 0.533661 0.204120 0.049002 0.073 Uiso 0.614(13) 1 calc R U P A 1
H34C H 0.502819 0.394983 0.041001 0.073 Uiso 0.614(13) 1 calc R U P A 1
C35 C 0.4734(6) -0.0591(12) 0.1030(4) 0.0370(17) Uani 0.614(13) 1 d D U P A 1
H35A H 0.451220 -0.115087 0.072241 0.055 Uiso 0.614(13) 1 calc R U P A 1
H35B H 0.470834 -0.136142 0.131083 0.055 Uiso 0.614(13) 1 calc R U P A 1
H35C H 0.527113 -0.030066 0.100702 0.055 Uiso 0.614(13) 1 calc R U P A 1
C36 C 0.3458(6) 0.0039(14) 0.1757(5) 0.051(3) Uani 0.614(13) 1 d D U P A 1
H36A H 0.301496 -0.056955 0.158541 0.076 Uiso 0.614(13) 1 calc R U P A 1
H36B H 0.331132 0.059133 0.205485 0.076 Uiso 0.614(13) 1 calc R U P A 1
H36C H 0.387525 -0.076890 0.185358 0.076 Uiso 0.614(13) 1 calc R U P A 1
C37 C 0.2832(5) 0.3817(14) 0.1586(4) 0.076(3) Uani 0.614(13) 1 d D U P A 1
H37A H 0.291056 0.505003 0.161029 0.114 Uiso 0.614(13) 1 calc R U P A 1
H37B H 0.284823 0.333542 0.192047 0.114 Uiso 0.614(13) 1 calc R U P A 1
H37C H 0.233091 0.357917 0.139642 0.114 Uiso 0.614(13) 1 calc R U P A 1
C38 C 0.3708(6) 0.5485(9) 0.0748(4) 0.071(3) Uani 0.614(13) 1 d D U P A 1
H38A H 0.417355 0.590756 0.062500 0.106 Uiso 0.614(13) 1 calc R U P A 1
H38B H 0.356775 0.624880 0.100685 0.106 Uiso 0.614(13) 1 calc R U P A 1
H38C H 0.328800 0.544451 0.047328 0.106 Uiso 0.614(13) 1 calc R U P A 1
H2A H 0.497(3) 0.502(6) 0.1857(19) 0.054(14) Uiso 0.614(13) 1 d . . P A 1
H2B H 0.560(2) 0.316(6) 0.1765(15) 0.025(10) Uiso 0.614(13) 1 d . . P A 1
H2C H 0.491(3) 0.298(7) 0.2245(18) 0.050(15) Uiso 0.614(13) 1 d . . P A 1
B2A B 0.5469(9) 0.3743(17) 0.2143(5) 0.019(3) Uani 0.386(13) 1 d . U P A 2
Ru2A Ru 0.4619(4) 0.3104(5) 0.1630(2) 0.0197(5) Uani 0.386(13) 1 d . U P A 2
C29A C 0.4200(7) 0.2940(17) 0.0854(5) 0.022(2) Uani 0.386(13) 1 d . U P A 2
C30A C 0.4311(14) 0.130(2) 0.1046(8) 0.023(3) Uani 0.386(13) 1 d . U P A 2
C31A C 0.3807(11) 0.100(2) 0.1431(9) 0.024(3) Uani 0.386(13) 1 d . U P A 2
C32A C 0.3404(8) 0.2612(18) 0.1456(4) 0.024(2) Uani 0.386(13) 1 d . U P A 2
C33A C 0.3640(7) 0.3770(15) 0.1106(4) 0.027(2) Uani 0.386(13) 1 d . U P A 2
C34A C 0.4618(8) 0.363(2) 0.0447(4) 0.064(4) Uani 0.386(13) 1 d . U P A 2
H34D H 0.428716 0.355304 0.012896 0.097 Uiso 0.386(13) 1 calc R U P A 2
H34E H 0.508668 0.296900 0.042980 0.097 Uiso 0.386(13) 1 calc R U P A 2
H34F H 0.475378 0.482542 0.051643 0.097 Uiso 0.386(13) 1 calc R U P A 2
C35A C 0.4806(11) -0.014(2) 0.0904(7) 0.056(4) Uani 0.386(13) 1 d . U P A 2
H35D H 0.453667 -0.074698 0.061906 0.084 Uiso 0.386(13) 1 calc R U P A 2
H35E H 0.491329 -0.092017 0.118493 0.084 Uiso 0.386(13) 1 calc R U P A 2
H35F H 0.528942 0.032123 0.081598 0.084 Uiso 0.386(13) 1 calc R U P A 2
C36A C 0.3650(11) -0.047(2) 0.1744(7) 0.051(4) Uani 0.386(13) 1 d . U P A 2
H36D H 0.359384 -0.007001 0.207926 0.077 Uiso 0.386(13) 1 calc R U P A 2
H36E H 0.407720 -0.127467 0.175917 0.077 Uiso 0.386(13) 1 calc R U P A 2
H36F H 0.317571 -0.102718 0.159950 0.077 Uiso 0.386(13) 1 calc R U P A 2
C37A C 0.2789(9) 0.310(2) 0.1772(5) 0.063(4) Uani 0.386(13) 1 d . U P A 2
H37D H 0.281772 0.431949 0.184174 0.095 Uiso 0.386(13) 1 calc R U P A 2
H37E H 0.286666 0.246188 0.208505 0.095 Uiso 0.386(13) 1 calc R U P A 2
H37F H 0.228337 0.282068 0.159420 0.095 Uiso 0.386(13) 1 calc R U P A 2
C38A C 0.3361(9) 0.5589(14) 0.0979(6) 0.071(4) Uani 0.386(13) 1 d . U P A 2
H38D H 0.292966 0.555176 0.071240 0.106 Uiso 0.386(13) 1 calc R U P A 2
H38E H 0.378101 0.625263 0.086911 0.106 Uiso 0.386(13) 1 calc R U P A 2
H38F H 0.319566 0.612240 0.127341 0.106 Uiso 0.386(13) 1 calc R U P A 2
H2AA H 0.539(4) 0.440(9) 0.168(3) 0.036(19) Uiso 0.386(13) 1 d . . P A 2
H2AB H 0.544(3) 0.224(8) 0.199(2) 0.022(16) Uiso 0.386(13) 1 d . . P A 2
H2AC H 0.477(4) 0.405(10) 0.218(3) 0.032(19) Uiso 0.386(13) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1A 1.70(3) . ?
Ru1 H1B 1.69(3) . ?
Ru1 H1C 1.75(3) . ?
Ru1 C10 2.166(2) . ?
Ru1 C14 2.167(2) . ?
Ru1 C11 2.174(2) . ?
Ru1 C12 2.170(2) . ?
Ru1 C13 2.165(2) . ?
B1 H1A 1.30(3) . ?
B1 H1B 1.28(3) . ?
B1 H1C 1.29(3) . ?
B1 C1 1.556(3) . ?
C10 C14 1.433(3) . ?
C10 C11 1.435(3) . ?
C10 C15 1.499(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.415(3) . ?
C14 C13 1.429(3) . ?
C14 C19 1.498(3) . ?
C6 C9 1.511(3) . ?
C6 C5 1.393(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.514(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C11 C12 1.437(3) . ?
C11 C16 1.493(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C13 1.429(4) . ?
C12 C17 1.500(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C4 C8 1.514(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 C18 1.502(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.393(3) . ?
C21 C26 1.509(3) . ?
C21 C20 1.408(3) . ?
C25 C24 1.391(3) . ?
C25 C28 1.513(3) . ?
C25 C20 1.410(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C27 1.518(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 B2 1.573(9) . ?
C20 B2A 1.568(15) . ?
B2 H2A 1.26(5) . ?
B2 H2B 1.22(4) . ?
B2 H2C 1.36(5) . ?
Ru2 C29 2.182(8) . ?
Ru2 C30 2.188(11) . ?
Ru2 C31 2.165(11) . ?
Ru2 C32 2.188(8) . ?
Ru2 C33 2.196(7) . ?
Ru2 H2A 1.72(5) . ?
Ru2 H2B 1.64(4) . ?
Ru2 H2C 1.73(5) . ?
C29 C30 1.443(11) . ?
C29 C33 1.431(8) . ?
C29 C34 1.486(9) . ?
C30 C31 1.441(14) . ?
C30 C35 1.484(13) . ?
C31 C32 1.422(11) . ?
C31 C36 1.489(13) . ?
C32 C33 1.430(8) . ?
C32 C37 1.483(10) . ?
C33 C38 1.488(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B2A H2AA 1.36(7) . ?
B2A H2AB 1.25(6) . ?
B2A H2AC 1.26(7) . ?
Ru2A C29A 2.148(13) . ?
Ru2A C30A 2.14(2) . ?
Ru2A C31A 2.203(18) . ?
Ru2A C32A 2.163(15) . ?
Ru2A C33A 2.154(11) . ?
Ru2A H2AA 1.69(7) . ?
Ru2A H2AB 1.77(6) . ?
Ru2A H2AC 1.66(7) . ?
C29A C30A 1.39(2) . ?
C29A C33A 1.427(13) . ?
C29A C34A 1.505(15) . ?
C30A C31A 1.47(3) . ?
C30A C35A 1.51(2) . ?
C31A C32A 1.46(2) . ?
C31A C36A 1.48(2) . ?
C32A C33A 1.416(12) . ?
C32A C37A 1.511(19) . ?
C33A C38A 1.536(16) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?

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
H1A Ru1 H1B 67.5(14) . . ?
H1A Ru1 H1C 68.8(14) . . ?
H1B Ru1 H1C 69.0(14) . . ?
C10 Ru1 H1A 159.3(10) . . ?
C10 Ru1 H1B 108.7(10) . . ?
C10 Ru1 H1C 130.2(10) . . ?
C10 Ru1 C14 38.61(8) . . ?
C10 Ru1 C11 38.60(8) . . ?
C10 Ru1 C12 64.71(8) . . ?
C14 Ru1 H1A 121.9(10) . . ?
C14 Ru1 H1B 109.9(10) . . ?
C14 Ru1 H1C 168.6(10) . . ?
C14 Ru1 C11 64.68(8) . . ?
C14 Ru1 C12 64.70(8) . . ?
C11 Ru1 H1A 154.5(10) . . ?
C11 Ru1 H1B 136.4(10) . . ?
C11 Ru1 H1C 107.8(10) . . ?
C12 Ru1 H1A 118.3(10) . . ?
C12 Ru1 H1B 173.4(10) . . ?
C12 Ru1 H1C 115.4(11) . . ?
C12 Ru1 C11 38.65(9) . . ?
C13 Ru1 H1A 104.2(10) . . ?
C13 Ru1 H1B 139.2(10) . . ?
C13 Ru1 H1C 147.9(10) . . ?
C13 Ru1 C10 64.49(8) . . ?
C13 Ru1 C14 38.52(8) . . ?
C13 Ru1 C11 64.49(9) . . ?
C13 Ru1 C12 38.50(9) . . ?
H1A B1 H1B 93.7(18) . . ?
H1A B1 H1C 97.5(19) . . ?
H1B B1 H1C 98.7(19) . . ?
C1 B1 H1A 120.6(13) . . ?
C1 B1 H1B 120.5(13) . . ?
C1 B1 H1C 120.2(14) . . ?
C14 C10 Ru1 70.74(12) . . ?
C14 C10 C11 108.2(2) . . ?
C14 C10 C15 124.27(19) . . ?
C11 C10 Ru1 71.00(12) . . ?
C11 C10 C15 127.5(2) . . ?
C15 C10 Ru1 125.91(16) . . ?
C6 C1 B1 120.5(2) . . ?
C6 C1 C2 118.2(2) . . ?
C2 C1 B1 121.2(2) . . ?
C10 C14 Ru1 70.65(12) . . ?
C10 C14 C19 125.1(2) . . ?
C13 C14 Ru1 70.64(13) . . ?
C13 C14 C10 107.70(19) . . ?
C13 C14 C19 127.1(2) . . ?
C19 C14 Ru1 125.82(15) . . ?
C1 C6 C9 121.1(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C9 118.9(2) . . ?
C1 C2 C7 121.0(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C10 C11 Ru1 70.40(12) . . ?
C10 C11 C12 107.8(2) . . ?
C10 C11 C16 126.4(2) . . ?
C12 C11 Ru1 70.51(12) . . ?
C12 C11 C16 125.8(2) . . ?
C16 C11 Ru1 126.42(17) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 Ru1 70.85(12) . . ?
C11 C12 C17 125.8(3) . . ?
C13 C12 Ru1 70.57(12) . . ?
C13 C12 C11 107.73(19) . . ?
C13 C12 C17 126.4(3) . . ?
C17 C12 Ru1 125.83(17) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.1 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C8 121.0(2) . . ?
C5 C4 C8 120.7(2) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C13 Ru1 70.84(13) . . ?
C14 C13 C12 108.6(2) . . ?
C14 C13 C18 125.2(2) . . ?
C12 C13 Ru1 70.93(14) . . ?
C12 C13 C18 126.2(2) . . ?
C18 C13 Ru1 125.65(16) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 C20 119.9(2) . . ?
C20 C21 C26 121.82(19) . . ?
C24 C25 C28 118.8(2) . . ?
C24 C25 C20 120.0(2) . . ?
C20 C25 C28 121.22(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.59(19) . . ?
C24 C23 C27 120.4(2) . . ?
C22 C23 C27 120.9(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C20 C25 118.57(18) . . ?
C21 C20 B2 117.2(4) . . ?
C21 C20 B2A 127.0(5) . . ?
C25 C20 B2 124.2(4) . . ?
C25 C20 B2A 114.4(5) . . ?
C20 B2 H2A 127(2) . . ?
C20 B2 H2B 117.5(19) . . ?
C20 B2 H2C 117(2) . . ?
H2A B2 H2B 99(3) . . ?
H2A B2 H2C 95(3) . . ?
H2B B2 H2C 95(3) . . ?
C29 Ru2 C30 38.6(3) . . ?
C29 Ru2 C32 64.3(3) . . ?
C29 Ru2 C33 38.1(2) . . ?
C29 Ru2 H2A 126.4(17) . . ?
C29 Ru2 H2B 111.5(14) . . ?
C29 Ru2 H2C 165.2(18) . . ?
C30 Ru2 C33 64.1(4) . . ?
C30 Ru2 H2A 165.0(18) . . ?
C30 Ru2 H2B 113.7(15) . . ?
C30 Ru2 H2C 127.0(18) . . ?
C31 Ru2 C29 64.1(5) . . ?
C31 Ru2 C30 38.6(4) . . ?
C31 Ru2 C32 38.1(3) . . ?
C31 Ru2 C33 63.5(4) . . ?
C31 Ru2 H2A 146.6(18) . . ?
C31 Ru2 H2B 143.1(16) . . ?
C31 Ru2 H2C 106.3(17) . . ?
C32 Ru2 C30 64.6(4) . . ?
C32 Ru2 C33 38.1(2) . . ?
C32 Ru2 H2A 112.7(17) . . ?
C32 Ru2 H2B 175.3(15) . . ?
C32 Ru2 H2C 116.0(17) . . ?
C33 Ru2 H2A 104.1(17) . . ?
C33 Ru2 H2B 137.3(15) . . ?
C33 Ru2 H2C 149.9(18) . . ?
H2A Ru2 H2B 68(2) . . ?
H2A Ru2 H2C 68(2) . . ?
H2B Ru2 H2C 69(2) . . ?
C30 C29 Ru2 70.9(5) . . ?
C30 C29 C34 127.3(8) . . ?
C33 C29 Ru2 71.5(4) . . ?
C33 C29 C30 108.2(7) . . ?
C33 C29 C34 124.3(8) . . ?
C34 C29 Ru2 126.9(5) . . ?
C29 C30 Ru2 70.5(5) . . ?
C29 C30 C35 122.0(10) . . ?
C31 C30 Ru2 69.8(6) . . ?
C31 C30 C29 106.3(8) . . ?
C31 C30 C35 131.6(10) . . ?
C35 C30 Ru2 126.5(10) . . ?
C30 C31 Ru2 71.5(6) . . ?
C30 C31 C36 121.6(9) . . ?
C32 C31 Ru2 71.8(5) . . ?
C32 C31 C30 109.6(9) . . ?
C32 C31 C36 128.7(10) . . ?
C36 C31 Ru2 125.6(10) . . ?
C31 C32 Ru2 70.1(5) . . ?
C31 C32 C33 107.2(7) . . ?
C31 C32 C37 123.9(8) . . ?
C33 C32 Ru2 71.3(4) . . ?
C33 C32 C37 128.9(8) . . ?
C37 C32 Ru2 125.3(6) . . ?
C29 C33 Ru2 70.4(4) . . ?
C29 C33 C38 127.6(8) . . ?
C32 C33 Ru2 70.6(4) . . ?
C32 C33 C29 108.7(7) . . ?
C32 C33 C38 123.7(8) . . ?
C38 C33 Ru2 125.9(5) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 B2A H2AA 114(3) . . ?
C20 B2A H2AB 128(3) . . ?
C20 B2A H2AC 120(3) . . ?
H2AA B2A H2AB 93(4) . . ?
H2AA B2A H2AC 91(4) . . ?
H2AB B2A H2AC 102(4) . . ?
C29A Ru2A C31A 65.4(7) . . ?
C29A Ru2A C32A 64.4(4) . . ?
C29A Ru2A C33A 38.7(3) . . ?
C29A Ru2A H2AA 106(2) . . ?
C29A Ru2A H2AB 132(2) . . ?
C29A Ru2A H2AC 155(3) . . ?
C30A Ru2A C29A 37.9(6) . . ?
C30A Ru2A C31A 39.6(7) . . ?
C30A Ru2A C32A 64.6(8) . . ?
C30A Ru2A C33A 64.3(7) . . ?
C30A Ru2A H2AA 125(3) . . ?
C30A Ru2A H2AB 105(2) . . ?
C30A Ru2A H2AC 164(3) . . ?
C31A Ru2A H2AA 164(3) . . ?
C31A Ru2A H2AB 108(2) . . ?
C31A Ru2A H2AC 126(3) . . ?
C32A Ru2A C31A 38.9(5) . . ?
C32A Ru2A H2AA 153(3) . . ?
C32A Ru2A H2AB 140(2) . . ?
C32A Ru2A H2AC 109(2) . . ?
C33A Ru2A C31A 65.3(6) . . ?
C33A Ru2A C32A 38.3(3) . . ?
C33A Ru2A H2AA 118(2) . . ?
C33A Ru2A H2AB 170(2) . . ?
C33A Ru2A H2AC 121(3) . . ?
H2AA Ru2A H2AB 66(3) . . ?
H2AA Ru2A H2AC 68(3) . . ?
H2AB Ru2A H2AC 69(3) . . ?
C30A C29A Ru2A 70.9(10) . . ?
C30A C29A C33A 108.3(12) . . ?
C30A C29A C34A 123.4(13) . . ?
C33A C29A Ru2A 70.9(6) . . ?
C33A C29A C34A 128.2(11) . . ?
C34A C29A Ru2A 124.1(8) . . ?
C29A C30A Ru2A 71.2(9) . . ?
C29A C30A C31A 110.2(15) . . ?
C29A C30A C35A 131.0(16) . . ?
C31A C30A Ru2A 72.4(10) . . ?
C31A C30A C35A 118.7(15) . . ?
C35A C30A Ru2A 125.8(16) . . ?
C30A C31A Ru2A 68.0(10) . . ?
C30A C31A C36A 134.8(16) . . ?
C32A C31A Ru2A 69.1(8) . . ?
C32A C31A C30A 103.6(15) . . ?
C32A C31A C36A 121.6(17) . . ?
C36A C31A Ru2A 127.3(15) . . ?
C31A C32A Ru2A 72.0(9) . . ?
C31A C32A C37A 129.3(13) . . ?
C33A C32A Ru2A 70.5(7) . . ?
C33A C32A C31A 109.9(14) . . ?
C33A C32A C37A 120.8(13) . . ?
C37A C32A Ru2A 126.1(10) . . ?
C29A C33A Ru2A 70.4(6) . . ?
C29A C33A C38A 122.5(11) . . ?
C32A C33A Ru2A 71.2(8) . . ?
C32A C33A C29A 107.9(11) . . ?
C32A C33A C38A 129.6(12) . . ?
C38A C33A Ru2A 125.4(7) . . ?
C29A C34A H34D 109.5 . . ?
C29A C34A H34E 109.5 . . ?
C29A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C30A C35A H35D 109.5 . . ?
C30A C35A H35E 109.5 . . ?
C30A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C31A C36A H36D 109.5 . . ?
C31A C36A H36E 109.5 . . ?
C31A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C33A C38A H38D 109.5 . . ?
C33A C38A H38E 109.5 . . ?
C33A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

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
Ru1 C10 C14 C13 -61.26(15) . . . . ?
Ru1 C10 C14 C19 120.8(2) . . . . ?
Ru1 C10 C11 C12 60.91(15) . . . . ?
Ru1 C10 C11 C16 -121.4(2) . . . . ?
Ru1 C14 C13 C12 -61.20(16) . . . . ?
Ru1 C14 C13 C18 120.7(2) . . . . ?
Ru1 C11 C12 C13 61.26(15) . . . . ?
Ru1 C11 C12 C17 -120.9(2) . . . . ?
Ru1 C12 C13 C14 61.14(15) . . . . ?
Ru1 C12 C13 C18 -120.7(2) . . . . ?
B1 C1 C6 C9 0.0(3) . . . . ?
B1 C1 C6 C5 179.45(18) . . . . ?
B1 C1 C2 C3 -179.31(19) . . . . ?
B1 C1 C2 C7 2.3(3) . . . . ?
C10 C14 C13 Ru1 61.26(15) . . . . ?
C10 C14 C13 C12 0.1(2) . . . . ?
C10 C14 C13 C18 -178.1(2) . . . . ?
C10 C11 C12 Ru1 -60.84(15) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C11 C12 C17 178.3(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C14 C10 C11 Ru1 -61.29(15) . . . . ?
C14 C10 C11 C12 -0.4(2) . . . . ?
C14 C10 C11 C16 177.3(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C2 C7 -178.80(19) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C6 C5 C4 C8 178.8(2) . . . . ?
C2 C1 C6 C9 -178.89(18) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C8 -178.7(2) . . . . ?
C9 C6 C5 C4 179.48(19) . . . . ?
C11 C10 C14 Ru1 61.45(15) . . . . ?
C11 C10 C14 C13 0.2(2) . . . . ?
C11 C10 C14 C19 -177.8(2) . . . . ?
C11 C12 C13 Ru1 -61.44(15) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C11 C12 C13 C18 177.8(2) . . . . ?
C15 C10 C14 Ru1 -120.9(2) . . . . ?
C15 C10 C14 C13 177.8(2) . . . . ?
C15 C10 C14 C19 -0.2(3) . . . . ?
C15 C10 C11 Ru1 121.2(2) . . . . ?
C15 C10 C11 C12 -177.9(2) . . . . ?
C15 C10 C11 C16 -0.2(4) . . . . ?
C7 C2 C3 C4 178.11(19) . . . . ?
C19 C14 C13 Ru1 -120.8(2) . . . . ?
C19 C14 C13 C12 178.0(2) . . . . ?
C19 C14 C13 C18 -0.1(4) . . . . ?
C16 C11 C12 Ru1 121.4(2) . . . . ?
C16 C11 C12 C13 -177.3(2) . . . . ?
C16 C11 C12 C17 0.5(4) . . . . ?
C17 C12 C13 Ru1 120.7(2) . . . . ?
C17 C12 C13 C14 -178.1(2) . . . . ?
C17 C12 C13 C18 0.0(4) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C27 -178.1(2) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
C25 C24 C23 C27 178.9(2) . . . . ?
C24 C25 C20 C21 -0.5(3) . . . . ?
C24 C25 C20 B2 178.8(5) . . . . ?
C24 C25 C20 B2A 177.6(7) . . . . ?
C22 C21 C20 C25 1.3(3) . . . . ?
C22 C21 C20 B2 -178.1(4) . . . . ?
C22 C21 C20 B2A -176.6(8) . . . . ?
C26 C21 C22 C23 177.1(2) . . . . ?
C26 C21 C20 C25 -177.0(2) . . . . ?
C26 C21 C20 B2 3.6(5) . . . . ?
C26 C21 C20 B2A 5.1(8) . . . . ?
C28 C25 C24 C23 179.4(2) . . . . ?
C28 C25 C20 C21 179.9(2) . . . . ?
C28 C25 C20 B2 -0.8(5) . . . . ?
C28 C25 C20 B2A -2.0(7) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
Ru2 C29 C30 C31 61.0(8) . . . . ?
Ru2 C29 C30 C35 -121.5(13) . . . . ?
Ru2 C29 C33 C32 -60.5(5) . . . . ?
Ru2 C29 C33 C38 120.7(7) . . . . ?
Ru2 C30 C31 C32 62.0(8) . . . . ?
Ru2 C30 C31 C36 -121.0(12) . . . . ?
Ru2 C31 C32 C33 62.0(6) . . . . ?
Ru2 C31 C32 C37 -119.8(8) . . . . ?
Ru2 C32 C33 C29 60.4(5) . . . . ?
Ru2 C32 C33 C38 -120.8(6) . . . . ?
C29 C30 C31 Ru2 -61.4(7) . . . . ?
C29 C30 C31 C32 0.6(13) . . . . ?
C29 C30 C31 C36 177.6(11) . . . . ?
C30 C29 C33 Ru2 61.8(7) . . . . ?
C30 C29 C33 C32 1.3(9) . . . . ?
C30 C29 C33 C38 -177.5(8) . . . . ?
C30 C31 C32 Ru2 -61.9(8) . . . . ?
C30 C31 C32 C33 0.2(12) . . . . ?
C30 C31 C32 C37 178.4(9) . . . . ?
C31 C32 C33 Ru2 -61.3(7) . . . . ?
C31 C32 C33 C29 -0.9(9) . . . . ?
C31 C32 C33 C38 178.0(7) . . . . ?
C33 C29 C30 Ru2 -62.1(6) . . . . ?
C33 C29 C30 C31 -1.1(12) . . . . ?
C33 C29 C30 C35 176.4(10) . . . . ?
C34 C29 C30 Ru2 122.4(8) . . . . ?
C34 C29 C30 C31 -176.7(8) . . . . ?
C34 C29 C30 C35 0.8(17) . . . . ?
C34 C29 C33 Ru2 -122.5(7) . . . . ?
C34 C29 C33 C32 177.0(6) . . . . ?
C34 C29 C33 C38 -1.8(11) . . . . ?
C35 C30 C31 Ru2 121.4(15) . . . . ?
C35 C30 C31 C32 -176.6(12) . . . . ?
C35 C30 C31 C36 0(2) . . . . ?
C36 C31 C32 Ru2 121.4(14) . . . . ?
C36 C31 C32 C33 -176.5(12) . . . . ?
C36 C31 C32 C37 1.7(18) . . . . ?
C37 C32 C33 Ru2 120.7(8) . . . . ?
C37 C32 C33 C29 -179.0(8) . . . . ?
C37 C32 C33 C38 -0.1(11) . . . . ?
Ru2A C29A C30A C31A 62.2(14) . . . . ?
Ru2A C29A C30A C35A -122(3) . . . . ?
Ru2A C29A C33A C32A -61.6(8) . . . . ?
Ru2A C29A C33A C38A 120.2(10) . . . . ?
Ru2A C30A C31A C32A 60.4(12) . . . . ?
Ru2A C30A C31A C36A -121(2) . . . . ?
Ru2A C31A C32A C33A 60.6(10) . . . . ?
Ru2A C31A C32A C37A -122.3(15) . . . . ?
Ru2A C32A C33A C29A 61.1(8) . . . . ?
Ru2A C32A C33A C38A -120.9(11) . . . . ?
C29A C30A C31A Ru2A -61.5(13) . . . . ?
C29A C30A C31A C32A -1(2) . . . . ?
C29A C30A C31A C36A 177(2) . . . . ?
C30A C29A C33A Ru2A 61.4(12) . . . . ?
C30A C29A C33A C32A -0.3(16) . . . . ?
C30A C29A C33A C38A -178.4(13) . . . . ?
C30A C31A C32A Ru2A -59.7(13) . . . . ?
C30A C31A C32A C33A 0.9(19) . . . . ?
C30A C31A C32A C37A 178.0(15) . . . . ?
C31A C32A C33A Ru2A -61.6(11) . . . . ?
C31A C32A C33A C29A -0.4(15) . . . . ?
C31A C32A C33A C38A 177.5(12) . . . . ?
C33A C29A C30A Ru2A -61.3(10) . . . . ?
C33A C29A C30A C31A 1(2) . . . . ?
C33A C29A C30A C35A 177(2) . . . . ?
C34A C29A C30A Ru2A 118.9(12) . . . . ?
C34A C29A C30A C31A -178.9(13) . . . . ?
C34A C29A C30A C35A -3(3) . . . . ?
C34A C29A C33A Ru2A -118.9(12) . . . . ?
C34A C29A C33A C32A 179.5(11) . . . . ?
C34A C29A C33A C38A 1.3(17) . . . . ?
C35A C30A C31A Ru2A 122(2) . . . . ?
C35A C30A C31A C32A -177.9(18) . . . . ?
C35A C30A C31A C36A 0(4) . . . . ?
C36A C31A C32A Ru2A 121.8(19) . . . . ?
C36A C31A C32A C33A -177.6(16) . . . . ?
C36A C31A C32A C37A -1(3) . . . . ?
C37A C32A C33A Ru2A 121.1(12) . . . . ?
C37A C32A C33A C29A -177.8(11) . . . . ?
C37A C32A C33A C38A 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2150386'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H41 B Ru'
_chemical_formula_sum            'C25 H41 B Ru'
_chemical_formula_weight         453.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2828(4)
_cell_length_b                   14.0011(6)
_cell_length_c                   9.3396(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.9350(10)
_cell_angle_gamma                90
_cell_volume                     1202.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      32.292
_cell_measurement_theta_min      2.215
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5807
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.704
_reflns_Friedel_fraction_max     0.704
_reflns_number_gt                3185
_reflns_number_total             3533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.038
_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)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(10)
 0.46(10)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{B1, B1A}
{H1B, H1AC}
4. Restrained distances
 B1A-H1AA
 1.27 with sigma of 0.02
 B1A-H1AB
 1.27 with sigma of 0.02
 B1A-H1AC
 1.27 with sigma of 0.02
 Ru1-H1C \\sim Ru1-H1A \\sim Ru1-H1B
 with sigma of 0.02
 B1-H1C \\sim B1-H1A \\sim B1-H1B
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.02
 C2-C7 \\sim C4-C10 \\sim C6-C13
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C10-C11 \\sim C10-C12 \\sim C13-C14 \\sim C13-C15
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
B1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim Ru1
\\sim B1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 0.9A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(B1A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C6A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C19) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C12) = Uanis(C12A)
Uanis(B1) = Uanis(B1A)
6. Same fragment restrains
{B1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A,
C14A, C15A, Ru1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, Ru1}
7. Others
 Sof(B1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(B1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C7A(H7A), C10A(H10A), C13A(H13A)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C3A(H3A), C5A(H5A)
8.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C8A(H8AA,
 H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2894(6) 0.4970(16) 0.4087(6) 0.0301(17) Uani 0.58(3) 1 d D U P A 1
H1A H 0.214(11) 0.572(4) 0.432(11) 0.036 Uiso 0.58(3) 1 d D U P A 1
H1B H 0.322(6) 0.475(4) 0.543(3) 0.036 Uiso 0.58(3) 1 d D U P A 1
H1C H 0.156(6) 0.468(9) 0.383(8) 0.036 Uiso 0.58(3) 1 d D U P A 1
C1 C 0.404(3) 0.4926(15) 0.297(3) 0.014(4) Uani 0.58(3) 1 d D U P A 1
C2 C 0.466(3) 0.5779(14) 0.254(3) 0.025(6) Uani 0.58(3) 1 d D U P A 1
C3 C 0.580(3) 0.5710(15) 0.170(3) 0.018(5) Uani 0.58(3) 1 d D U P A 1
H3 H 0.630613 0.627583 0.150719 0.022 Uiso 0.58(3) 1 calc R U P A 1
C4 C 0.623(2) 0.4848(13) 0.115(2) 0.017(5) Uani 0.58(3) 1 d D U P A 1
C5 C 0.566(3) 0.4012(14) 0.163(3) 0.017(5) Uani 0.58(3) 1 d D U P A 1
H5 H 0.598142 0.341341 0.131646 0.021 Uiso 0.58(3) 1 calc R U P A 1
C6 C 0.461(2) 0.4037(13) 0.256(2) 0.013(5) Uani 0.58(3) 1 d D U P A 1
C7 C 0.403(3) 0.6729(13) 0.295(3) 0.024(6) Uani 0.58(3) 1 d D U P A 1
H7 H 0.364818 0.663478 0.388968 0.029 Uiso 0.58(3) 1 calc R U P A 1
C8 C 0.274(3) 0.704(2) 0.183(4) 0.041(9) Uani 0.58(3) 1 d D U P A 1
H8A H 0.301102 0.698333 0.085424 0.062 Uiso 0.58(3) 1 calc R U P A 1
H8B H 0.249189 0.770693 0.200702 0.062 Uiso 0.58(3) 1 calc R U P A 1
H8C H 0.189959 0.663218 0.191083 0.062 Uiso 0.58(3) 1 calc R U P A 1
C9 C 0.507(3) 0.7578(17) 0.313(3) 0.033(7) Uani 0.58(3) 1 d D U P A 1
H9A H 0.595665 0.739793 0.377347 0.049 Uiso 0.58(3) 1 calc R U P A 1
H9B H 0.460250 0.811581 0.355726 0.049 Uiso 0.58(3) 1 calc R U P A 1
H9C H 0.532439 0.776537 0.218830 0.049 Uiso 0.58(3) 1 calc R U P A 1
C10 C 0.7440(18) 0.4806(17) 0.0205(17) 0.028(5) Uani 0.58(3) 1 d D U P A 1
H10 H 0.771384 0.411513 0.025489 0.034 Uiso 0.58(3) 1 calc R U P A 1
C11 C 0.884(2) 0.5290(17) 0.093(3) 0.048(7) Uani 0.58(3) 1 d D U P A 1
H11A H 0.960911 0.520104 0.032333 0.072 Uiso 0.58(3) 1 calc R U P A 1
H11B H 0.913172 0.500538 0.187931 0.072 Uiso 0.58(3) 1 calc R U P A 1
H11C H 0.865619 0.597465 0.103588 0.072 Uiso 0.58(3) 1 calc R U P A 1
C12 C 0.689(2) 0.493(2) -0.1312(16) 0.040(3) Uani 0.58(3) 1 d D U P A 1
H12A H 0.663430 0.430616 -0.174927 0.060 Uiso 0.58(3) 1 calc R U P A 1
H12B H 0.764406 0.522819 -0.180425 0.060 Uiso 0.58(3) 1 calc R U P A 1
H12C H 0.602870 0.534005 -0.141001 0.060 Uiso 0.58(3) 1 calc R U P A 1
C13 C 0.400(2) 0.3084(13) 0.292(3) 0.023(6) Uani 0.58(3) 1 d D U P A 1
H13 H 0.362803 0.315058 0.386798 0.028 Uiso 0.58(3) 1 calc R U P A 1
C14 C 0.507(3) 0.2264(17) 0.306(4) 0.024(6) Uani 0.58(3) 1 d D U P A 1
H14A H 0.527529 0.207405 0.209354 0.037 Uiso 0.58(3) 1 calc R U P A 1
H14B H 0.466327 0.172094 0.352379 0.037 Uiso 0.58(3) 1 calc R U P A 1
H14C H 0.598128 0.246636 0.364202 0.037 Uiso 0.58(3) 1 calc R U P A 1
C15 C 0.267(3) 0.289(2) 0.175(4) 0.029(7) Uani 0.58(3) 1 d D U P A 1
H15A H 0.198537 0.342089 0.172204 0.044 Uiso 0.58(3) 1 calc R U P A 1
H15B H 0.218304 0.229782 0.200140 0.044 Uiso 0.58(3) 1 calc R U P A 1
H15C H 0.299664 0.281078 0.080794 0.044 Uiso 0.58(3) 1 calc R U P A 1
Ru1 Ru 0.15258(3) 0.5026(4) 0.54993(3) 0.02728(16) Uani 1 1 d D . . . .
C16 C 0.1326(5) 0.4989(16) 0.7773(5) 0.0254(12) Uani 1 1 d . U . . .
C17 C 0.0651(17) 0.5798(11) 0.7180(16) 0.027(3) Uani 1 1 d . U . . .
C18 C -0.0544(17) 0.5447(9) 0.6049(17) 0.028(3) Uani 1 1 d . U . . .
C19 C -0.0557(16) 0.4439(8) 0.6040(16) 0.022(2) Uani 1 1 d . U . . .
C20 C 0.0590(17) 0.4143(10) 0.7098(16) 0.027(3) Uani 1 1 d . U . . .
C21 C 0.2581(5) 0.5013(18) 0.8977(5) 0.0355(11) Uani 1 1 d . U . . .
H21A H 0.221770 0.513905 0.989553 0.053 Uiso 1 1 calc R U . . .
H21B H 0.326019 0.551919 0.879031 0.053 Uiso 1 1 calc R U . . .
H21C H 0.308446 0.439585 0.903122 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0917(17) 0.6854(11) 0.7655(18) 0.035(3) Uani 1 1 d . U . . .
H22A H 0.031683 0.727456 0.697636 0.053 Uiso 1 1 calc R U . . .
H22B H 0.194549 0.701297 0.766011 0.053 Uiso 1 1 calc R U . . .
H22C H 0.065479 0.694126 0.862763 0.053 Uiso 1 1 calc R U . . .
C23 C -0.1651(19) 0.6118(13) 0.511(2) 0.061(5) Uani 1 1 d . U . . .
H23A H -0.243464 0.629457 0.566271 0.091 Uiso 1 1 calc R U . . .
H23B H -0.206230 0.578308 0.422593 0.091 Uiso 1 1 calc R U . . .
H23C H -0.114806 0.669601 0.485444 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1629(14) 0.3877(11) 0.5185(14) 0.034(3) Uani 1 1 d . U . . .
H24A H -0.255623 0.393001 0.556897 0.051 Uiso 1 1 calc R U . . .
H24B H -0.131830 0.320738 0.521206 0.051 Uiso 1 1 calc R U . . .
H24C H -0.175044 0.410640 0.418389 0.051 Uiso 1 1 calc R U . . .
C25 C 0.097(2) 0.3177(12) 0.7522(18) 0.046(4) Uani 1 1 d . U . . .
H25A H 0.199742 0.315397 0.795584 0.068 Uiso 1 1 calc R U . . .
H25B H 0.082996 0.276153 0.666908 0.068 Uiso 1 1 calc R U . . .
H25C H 0.035856 0.295743 0.822750 0.068 Uiso 1 1 calc R U . . .
B1A B 0.2894(6) 0.4970(16) 0.4087(6) 0.0301(17) Uani 0.42(3) 1 d D U P A 2
H1AA H 0.170(11) 0.452(12) 0.38(2) 0.036 Uiso 0.42(3) 1 d D U P A 2
H1AB H 0.286(19) 0.568(8) 0.495(15) 0.036 Uiso 0.42(3) 1 d D U P A 2
H1AC H 0.322(6) 0.475(4) 0.543(3) 0.036 Uiso 0.42(3) 1 d D U P A 2
C1A C 0.410(4) 0.5199(18) 0.307(4) 0.017(7) Uani 0.42(3) 1 d D U P A 2
C2A C 0.454(3) 0.6049(16) 0.249(4) 0.017(7) Uani 0.42(3) 1 d D U P A 2
C3A C 0.570(4) 0.599(2) 0.167(5) 0.022(8) Uani 0.42(3) 1 d D U P A 2
H3A H 0.606290 0.657874 0.134562 0.026 Uiso 0.42(3) 1 calc R U P A 2
C4A C 0.636(3) 0.5156(19) 0.130(3) 0.016(6) Uani 0.42(3) 1 d D U P A 2
C5A C 0.566(4) 0.430(2) 0.159(4) 0.016(7) Uani 0.42(3) 1 d D U P A 2
H5A H 0.590177 0.372084 0.114969 0.020 Uiso 0.42(3) 1 calc R U P A 2
C6A C 0.462(3) 0.4319(16) 0.253(3) 0.009(6) Uani 0.42(3) 1 d D U P A 2
C7A C 0.392(3) 0.6998(17) 0.285(3) 0.020(7) Uani 0.42(3) 1 d D U P A 2
H7A H 0.361969 0.696628 0.383885 0.024 Uiso 0.42(3) 1 calc R U P A 2
C8A C 0.260(5) 0.727(3) 0.176(6) 0.042(11) Uani 0.42(3) 1 d D U P A 2
H8AA H 0.288221 0.729955 0.078541 0.063 Uiso 0.42(3) 1 calc R U P A 2
H8AB H 0.223046 0.789630 0.200904 0.063 Uiso 0.42(3) 1 calc R U P A 2
H8AC H 0.183091 0.679036 0.177357 0.063 Uiso 0.42(3) 1 calc R U P A 2
C9A C 0.500(4) 0.782(2) 0.280(4) 0.041(10) Uani 0.42(3) 1 d D U P A 2
H9AA H 0.589001 0.767959 0.346342 0.062 Uiso 0.42(3) 1 calc R U P A 2
H9AB H 0.456875 0.841276 0.309153 0.062 Uiso 0.42(3) 1 calc R U P A 2
H9AC H 0.523751 0.788319 0.181494 0.062 Uiso 0.42(3) 1 calc R U P A 2
C10A C 0.755(3) 0.515(3) 0.034(2) 0.031(7) Uani 0.42(3) 1 d D U P A 2
H10A H 0.798408 0.579255 0.056211 0.037 Uiso 0.42(3) 1 calc R U P A 2
C11A C 0.885(3) 0.452(2) 0.085(3) 0.041(7) Uani 0.42(3) 1 d D U P A 2
H11D H 0.861106 0.385568 0.060717 0.061 Uiso 0.42(3) 1 calc R U P A 2
H11E H 0.910887 0.458992 0.189381 0.061 Uiso 0.42(3) 1 calc R U P A 2
H11F H 0.967527 0.472200 0.036344 0.061 Uiso 0.42(3) 1 calc R U P A 2
C12A C 0.697(4) 0.528(3) -0.119(2) 0.040(3) Uani 0.42(3) 1 d D U P A 2
H12D H 0.621080 0.479963 -0.148007 0.060 Uiso 0.42(3) 1 calc R U P A 2
H12E H 0.775188 0.520321 -0.178690 0.060 Uiso 0.42(3) 1 calc R U P A 2
H12F H 0.654729 0.591923 -0.133756 0.060 Uiso 0.42(3) 1 calc R U P A 2
C13A C 0.406(3) 0.3348(17) 0.291(4) 0.022(8) Uani 0.42(3) 1 d D U P A 2
H13A H 0.379421 0.341134 0.390274 0.027 Uiso 0.42(3) 1 calc R U P A 2
C14A C 0.516(4) 0.254(2) 0.298(5) 0.024(8) Uani 0.42(3) 1 d D U P A 2
H14D H 0.532022 0.236069 0.199737 0.037 Uiso 0.42(3) 1 calc R U P A 2
H14E H 0.477905 0.198144 0.344923 0.037 Uiso 0.42(3) 1 calc R U P A 2
H14F H 0.607900 0.273908 0.353549 0.037 Uiso 0.42(3) 1 calc R U P A 2
C15A C 0.264(4) 0.314(3) 0.190(5) 0.034(9) Uani 0.42(3) 1 d D U P A 2
H15D H 0.200388 0.370318 0.186243 0.051 Uiso 0.42(3) 1 calc R U P A 2
H15E H 0.214456 0.259530 0.227990 0.051 Uiso 0.42(3) 1 calc R U P A 2
H15F H 0.285511 0.299252 0.093094 0.051 Uiso 0.42(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1A 1.30(3) . ?
B1 H1B 1.29(2) . ?
B1 H1C 1.30(3) . ?
B1 C1 1.587(12) . ?
C1 C2 1.410(18) . ?
C1 C6 1.425(19) . ?
C2 C3 1.405(15) . ?
C2 C7 1.524(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(15) . ?
C4 C5 1.386(14) . ?
C4 C10 1.522(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(15) . ?
C6 C13 1.503(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.540(17) . ?
C7 C9 1.527(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.532(15) . ?
C10 C12 1.449(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.515(16) . ?
C13 C15 1.554(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Ru1 H1A 1.63(6) . ?
Ru1 H1B 1.63(5) . ?
Ru1 H1C 1.63(6) . ?
Ru1 C16 2.158(4) . ?
Ru1 C17 2.155(15) . ?
Ru1 C18 2.139(16) . ?
Ru1 C19 2.223(15) . ?
Ru1 C20 2.207(16) . ?
Ru1 H1AA 1.74(18) . ?
Ru1 H1AB 1.68(17) . ?
Ru1 H1AC 1.63(5) . ?
C16 C17 1.37(2) . ?
C16 C20 1.47(2) . ?
C16 C21 1.504(6) . ?
C17 C18 1.50(2) . ?
C17 C22 1.55(2) . ?
C18 C19 1.412(9) . ?
C18 C23 1.57(2) . ?
C19 C20 1.41(2) . ?
C19 C24 1.424(18) . ?
C20 C25 1.44(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
B1A H1AA 1.27(3) . ?
B1A H1AB 1.28(3) . ?
B1A H1AC 1.29(2) . ?
B1A C1A 1.598(16) . ?
C1A C2A 1.392(19) . ?
C1A C6A 1.44(2) . ?
C2A C3A 1.405(17) . ?
C2A C7A 1.507(17) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(17) . ?
C4A C5A 1.402(17) . ?
C4A C10A 1.517(15) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.392(17) . ?
C6A C13A 1.514(17) . ?
C7A H7A 1.0000 . ?
C7A C8A 1.533(18) . ?
C7A C9A 1.530(18) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.512(17) . ?
C10A C12A 1.470(17) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.520(18) . ?
C13A C15A 1.541(18) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?

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
H1A B1 H1B 95(6) . . ?
H1A B1 H1C 76(8) . . ?
H1B B1 H1C 101(6) . . ?
C1 B1 H1A 124(3) . . ?
C1 B1 H1B 123(3) . . ?
C1 B1 H1C 125(3) . . ?
C2 C1 B1 119.5(17) . . ?
C2 C1 C6 118.8(11) . . ?
C6 C1 B1 121.1(16) . . ?
C1 C2 C7 118.7(16) . . ?
C3 C2 C1 118.2(16) . . ?
C3 C2 C7 123.0(19) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(16) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C10 121.3(16) . . ?
C5 C4 C3 118.1(12) . . ?
C5 C4 C10 120.1(16) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(16) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C13 123.5(16) . . ?
C5 C6 C1 120.4(16) . . ?
C5 C6 C13 115.5(18) . . ?
C2 C7 H7 107.4 . . ?
C2 C7 C8 112(2) . . ?
C2 C7 C9 116.6(19) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 106.1(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10 102.3 . . ?
C4 C10 C11 112.1(14) . . ?
C11 C10 H10 102.3 . . ?
C12 C10 C4 111.9(14) . . ?
C12 C10 H10 102.3 . . ?
C12 C10 C11 122.5(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 107.4 . . ?
C6 C13 C14 115.4(18) . . ?
C6 C13 C15 106.9(18) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 112.0(19) . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H1A Ru1 H1B 72(3) . . ?
H1A Ru1 H1C 59(6) . . ?
H1B Ru1 H1C 76(3) . . ?
C16 Ru1 H1A 140(4) . . ?
C16 Ru1 H1B 104.2(10) . . ?
C16 Ru1 H1C 161(4) . . ?
C16 Ru1 C19 64.7(5) . . ?
C16 Ru1 C20 39.2(6) . . ?
C16 Ru1 H1AA 154(6) . . ?
C16 Ru1 H1AB 119(4) . . ?
C16 Ru1 H1AC 104.2(10) . . ?
C17 Ru1 H1A 113(2) . . ?
C17 Ru1 H1B 127.5(15) . . ?
C17 Ru1 H1C 154(4) . . ?
C17 Ru1 C16 37.2(7) . . ?
C17 Ru1 C19 66.0(6) . . ?
C17 Ru1 C20 64.2(2) . . ?
C17 Ru1 H1AA 161(5) . . ?
C17 Ru1 H1AB 108.5(15) . . ?
C17 Ru1 H1AC 127.5(15) . . ?
C18 Ru1 H1A 114(2) . . ?
C18 Ru1 H1B 168.0(12) . . ?
C18 Ru1 H1C 116(2) . . ?
C18 Ru1 C16 64.4(5) . . ?
C18 Ru1 C17 41.0(5) . . ?
C18 Ru1 C19 37.7(2) . . ?
C18 Ru1 C20 62.7(6) . . ?
C18 Ru1 H1AA 122(4) . . ?
C18 Ru1 H1AB 130(4) . . ?
C18 Ru1 H1AC 168.0(12) . . ?
C19 Ru1 H1A 141(4) . . ?
C19 Ru1 H1B 142.8(18) . . ?
C19 Ru1 H1C 103.8(16) . . ?
C19 Ru1 H1AA 104.0(16) . . ?
C19 Ru1 H1AB 167(5) . . ?
C19 Ru1 H1AC 142.8(18) . . ?
C20 Ru1 H1A 176.8(19) . . ?
C20 Ru1 H1B 111.4(14) . . ?
C20 Ru1 H1C 123(3) . . ?
C20 Ru1 C19 37.2(5) . . ?
C20 Ru1 H1AA 118(5) . . ?
C20 Ru1 H1AB 153(6) . . ?
C20 Ru1 H1AC 111.4(14) . . ?
H1AA Ru1 H1AB 78(3) . . ?
H1AA Ru1 H1AC 70(4) . . ?
H1AB Ru1 H1AC 50(6) . . ?
C17 C16 Ru1 71.3(7) . . ?
C17 C16 C20 109.4(4) . . ?
C17 C16 C21 123.2(17) . . ?
C20 C16 Ru1 72.2(7) . . ?
C20 C16 C21 127.3(16) . . ?
C21 C16 Ru1 124.9(3) . . ?
C16 C17 Ru1 71.6(7) . . ?
C16 C17 C18 105.4(12) . . ?
C16 C17 C22 128.6(13) . . ?
C18 C17 Ru1 68.9(8) . . ?
C18 C17 C22 125.7(13) . . ?
C22 C17 Ru1 128.7(11) . . ?
C17 C18 Ru1 70.0(9) . . ?
C17 C18 C23 124.0(12) . . ?
C19 C18 Ru1 74.4(11) . . ?
C19 C18 C17 109.6(15) . . ?
C19 C18 C23 126.3(17) . . ?
C23 C18 Ru1 124.9(12) . . ?
C18 C19 Ru1 67.9(11) . . ?
C18 C19 C24 124.1(16) . . ?
C20 C19 Ru1 70.8(9) . . ?
C20 C19 C18 106.5(16) . . ?
C20 C19 C24 129.2(12) . . ?
C24 C19 Ru1 129.7(11) . . ?
C16 C20 Ru1 68.6(7) . . ?
C19 C20 Ru1 72.0(9) . . ?
C19 C20 C16 109.0(12) . . ?
C19 C20 C25 127.0(14) . . ?
C25 C20 Ru1 127.3(12) . . ?
C25 C20 C16 123.9(14) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H1AA B1A H1AB 114(10) . . ?
H1AA B1A H1AC 99(8) . . ?
H1AB B1A H1AC 66(9) . . ?
C1A B1A H1AA 131(8) . . ?
C1A B1A H1AB 107(8) . . ?
C1A B1A H1AC 122(3) . . ?
C2A C1A B1A 132(2) . . ?
C2A C1A C6A 117.6(15) . . ?
C6A C1A B1A 109.6(18) . . ?
C1A C2A C3A 117.0(19) . . ?
C1A C2A C7A 122(2) . . ?
C3A C2A C7A 121(2) . . ?
C2A C3A H3A 117.4 . . ?
C4A C3A C2A 125(2) . . ?
C4A C3A H3A 117.4 . . ?
C3A C4A C5A 116.3(16) . . ?
C3A C4A C10A 122(2) . . ?
C5A C4A C10A 120(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A C4A 119(2) . . ?
C6A C5A H5A 120.5 . . ?
C1A C6A C13A 122.8(19) . . ?
C5A C6A C1A 122.2(19) . . ?
C5A C6A C13A 115(2) . . ?
C2A C7A H7A 109.2 . . ?
C2A C7A C8A 112(2) . . ?
C2A C7A C9A 112(2) . . ?
C8A C7A H7A 109.2 . . ?
C9A C7A H7A 109.2 . . ?
C9A C7A C8A 105(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C10A H10A 100.1 . . ?
C11A C10A C4A 115.9(19) . . ?
C11A C10A H10A 100.1 . . ?
C12A C10A C4A 111.9(18) . . ?
C12A C10A H10A 100.1 . . ?
C12A C10A C11A 123(2) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C6A C13A H13A 106.1 . . ?
C6A C13A C14A 116(2) . . ?
C6A C13A C15A 109(2) . . ?
C14A C13A H13A 106.1 . . ?
C14A C13A C15A 113(2) . . ?
C15A C13A H13A 106.1 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?

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 172(2) . . . . ?
B1 C1 C2 C7 -11(4) . . . . ?
B1 C1 C6 C5 -177(2) . . . . ?
B1 C1 C6 C13 11(4) . . . . ?
C1 C2 C3 C4 8(4) . . . . ?
C1 C2 C7 C8 -86(3) . . . . ?
C1 C2 C7 C9 152(3) . . . . ?
C1 C6 C13 C14 -152(3) . . . . ?
C1 C6 C13 C15 82(3) . . . . ?
C2 C1 C6 C5 -7(4) . . . . ?
C2 C1 C6 C13 -178(2) . . . . ?
C2 C3 C4 C5 -10(5) . . . . ?
C2 C3 C4 C10 178(2) . . . . ?
C3 C2 C7 C8 91(3) . . . . ?
C3 C2 C7 C9 -31(4) . . . . ?
C3 C4 C5 C6 4(5) . . . . ?
C3 C4 C10 C11 53(3) . . . . ?
C3 C4 C10 C12 -89(3) . . . . ?
C4 C5 C6 C1 4(4) . . . . ?
C4 C5 C6 C13 176(2) . . . . ?
C5 C4 C10 C11 -118(3) . . . . ?
C5 C4 C10 C12 100(3) . . . . ?
C5 C6 C13 C14 36(3) . . . . ?
C5 C6 C13 C15 -89(3) . . . . ?
C6 C1 C2 C3 1(4) . . . . ?
C6 C1 C2 C7 179(2) . . . . ?
C7 C2 C3 C4 -170(3) . . . . ?
C10 C4 C5 C6 176(2) . . . . ?
Ru1 C16 C17 C18 61.0(11) . . . . ?
Ru1 C16 C17 C22 -125.2(16) . . . . ?
Ru1 C16 C20 C19 -60.9(11) . . . . ?
Ru1 C16 C20 C25 121.4(16) . . . . ?
Ru1 C17 C18 C19 64.3(16) . . . . ?
Ru1 C17 C18 C23 -119.3(17) . . . . ?
Ru1 C18 C19 C20 60.7(13) . . . . ?
Ru1 C18 C19 C24 -123.9(17) . . . . ?
Ru1 C19 C20 C16 58.8(9) . . . . ?
Ru1 C19 C20 C25 -123.6(17) . . . . ?
C16 C17 C18 Ru1 -62.8(9) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C16 C17 C18 C23 177.9(14) . . . . ?
C17 C16 C20 Ru1 61.9(5) . . . . ?
C17 C16 C20 C19 1.0(10) . . . . ?
C17 C16 C20 C25 -176.7(19) . . . . ?
C17 C18 C19 Ru1 -61.6(13) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C17 C18 C19 C24 174.5(11) . . . . ?
C18 C19 C20 Ru1 -58.8(15) . . . . ?
C18 C19 C20 C16 0(2) . . . . ?
C18 C19 C20 C25 177.6(16) . . . . ?
C20 C16 C17 Ru1 -62.5(5) . . . . ?
C20 C16 C17 C18 -1.5(9) . . . . ?
C20 C16 C17 C22 172.3(19) . . . . ?
C21 C16 C17 Ru1 120.1(6) . . . . ?
C21 C16 C17 C18 -178.9(9) . . . . ?
C21 C16 C17 C22 -5(2) . . . . ?
C21 C16 C20 Ru1 -120.8(6) . . . . ?
C21 C16 C20 C19 178.3(9) . . . . ?
C21 C16 C20 C25 0.6(19) . . . . ?
C22 C17 C18 Ru1 123.2(16) . . . . ?
C22 C17 C18 C19 -172.5(15) . . . . ?
C22 C17 C18 C23 4(3) . . . . ?
C23 C18 C19 Ru1 122(2) . . . . ?
C23 C18 C19 C20 -177.2(13) . . . . ?
C23 C18 C19 C24 -2(4) . . . . ?
C24 C19 C20 Ru1 126.1(17) . . . . ?
C24 C19 C20 C16 -175.1(13) . . . . ?
C24 C19 C20 C25 3(3) . . . . ?
B1A C1A C2A C3A 178(4) . . . . ?
B1A C1A C2A C7A 4(6) . . . . ?
B1A C1A C6A C5A 179(3) . . . . ?
B1A C1A C6A C13A 0(4) . . . . ?
C1A C2A C3A C4A 5(7) . . . . ?
C1A C2A C7A C8A -92(4) . . . . ?
C1A C2A C7A C9A 150(4) . . . . ?
C1A C6A C13A C14A -148(4) . . . . ?
C1A C6A C13A C15A 83(4) . . . . ?
C2A C1A C6A C5A 8(6) . . . . ?
C2A C1A C6A C13A -171(3) . . . . ?
C2A C3A C4A C5A 10(7) . . . . ?
C2A C3A C4A C10A 177(3) . . . . ?
C3A C2A C7A C8A 94(5) . . . . ?
C3A C2A C7A C9A -24(5) . . . . ?
C3A C4A C5A C6A -16(6) . . . . ?
C3A C4A C10A C11A 135(4) . . . . ?
C3A C4A C10A C12A -77(5) . . . . ?
C4A C5A C6A C1A 8(5) . . . . ?
C4A C5A C6A C13A -173(3) . . . . ?
C5A C4A C10A C11A -59(4) . . . . ?
C5A C4A C10A C12A 89(4) . . . . ?
C5A C6A C13A C14A 33(4) . . . . ?
C5A C6A C13A C15A -96(4) . . . . ?
C6A C1A C2A C3A -14(6) . . . . ?
C6A C1A C2A C7A 172(3) . . . . ?
C7A C2A C3A C4A 180(4) . . . . ?
C10A C4A C5A C6A 177(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(10)
2 0.46(10)

# start Validation Reply Form
_vrf_PLAT029_3b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE:  The high angle diffraction data were not very good because of 
the highly disordered structure
;
_vrf_PLAT090_3b                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.18 Note  
RESPONSE: Due to the high-pressure setup, there was not a sufficient 
number of reflections to give a good data
;
_vrf_PLAT220_3b                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE:  The high value arises from the increased thermal motion of the 
iPr group with respect to other C atoms. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4c
_database_code_depnum_ccdc_archive 'CCDC 2194527'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H49 B N2 Ru'
_chemical_formula_sum            'C30 H49 B N2 Ru'
_chemical_formula_weight         549.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.782(4)
_cell_length_b                   12.152(4)
_cell_length_c                   12.316(4)
_cell_angle_alpha                112.688(8)
_cell_angle_beta                 97.811(8)
_cell_angle_gamma                90.370(9)
_cell_volume                     1471.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.303
_cell_measurement_theta_min      2.662
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.801
_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_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8100
_reflns_number_total             8964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.057
_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
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 2150385'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 B Ru'
_chemical_formula_sum            'C24 H27 B Ru'
_chemical_formula_weight         427.33
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.932(3)
_cell_length_b                   13.828(4)
_cell_length_c                   14.862(4)
_cell_angle_alpha                114.054(7)
_cell_angle_beta                 99.367(7)
_cell_angle_gamma                104.778(8)
_cell_volume                     2064.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.671
_cell_measurement_theta_min      2.618
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.251
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7500
_reflns_number_total             10113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.033
_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)+(0.0411P)²+0.3404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C43 \\sim C39A-C43A
 with sigma of 0.02
 C39-C44 \\sim C39A-C44A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C40-C45 \\sim C40A-C45A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C46 \\sim C41A-C46A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C47 \\sim C42A-C47A
 with sigma of 0.02
 C43-C48 \\sim C43A-C48A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C39-C42 \\sim C39A-C42A
 with sigma of 0.04
 C39-C45 \\sim C39A-C45A
 with sigma of 0.04
 C39-C48 \\sim C39A-C48A
 with sigma of 0.04
 C39-Ru2 \\sim C39A-Ru2
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 C40-C44 \\sim C40A-C44A
 with sigma of 0.04
 C40-C46 \\sim C40A-C46A
 with sigma of 0.04
 C40-Ru2 \\sim C40A-Ru2
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C41-C45 \\sim C41A-C45A
 with sigma of 0.04
 C41-C47 \\sim C41A-C47A
 with sigma of 0.04
 C41-Ru2 \\sim C41A-Ru2
 with sigma of 0.04
 C42-C46 \\sim C42A-C46A
 with sigma of 0.04
 C42-C48 \\sim C42A-C48A
 with sigma of 0.04
 C42-Ru2 \\sim C42A-Ru2
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
 C43-Ru2 \\sim C43A-Ru2
 with sigma of 0.04
 C44-Ru2 \\sim C44A-Ru2
 with sigma of 0.04
 C45-Ru2 \\sim C45A-Ru2
 with sigma of 0.04
 C46-Ru2 \\sim C46A-Ru2
 with sigma of 0.04
 C47-Ru2 \\sim C47A-Ru2
 with sigma of 0.04
 C48-Ru2 \\sim C48A-Ru2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C40A, C39A, C43A, C44A, C41A, C45A, C42A, C48A, C46A, C47A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C39, C40, C43, C44, C41, C45, C42, C48, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=
 Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
  C36(H36), C37(H37)
6.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C44A(H44D,H44E,H44F),
 C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,
 H48E,H48F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2537(3) 0.2788(3) 0.2030(2) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.3402(2) 0.3606(2) 0.17555(18) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.2943(2) 0.4130(2) 0.12114(18) 0.0257(6) Uani 1 1 d . . . . .
C3 C 0.1684(3) 0.3903(2) 0.0826(2) 0.0335(6) Uani 1 1 d . . . . .
H3 H 0.111744 0.339077 0.095401 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1252(3) 0.4389(2) 0.0280(2) 0.0391(7) Uani 1 1 d . . . . .
H4 H 0.040109 0.420154 0.002572 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2074(3) 0.5173(2) 0.0091(2) 0.0391(7) Uani 1 1 d . . . . .
H5 H 0.177515 0.551701 -0.028436 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3286(3) 0.5431(2) 0.0449(2) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.383142 0.596568 0.032786 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3763(2) 0.4918(2) 0.10022(19) 0.0272(6) Uani 1 1 d . . . . .
C8 C 0.5006(3) 0.5163(2) 0.1344(2) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.554586 0.569711 0.121877 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5483(2) 0.4651(2) 0.18619(19) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.6762(3) 0.4893(2) 0.2202(2) 0.0385(7) Uani 1 1 d . . . . .
H10 H 0.730290 0.542466 0.207544 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7219(3) 0.4386(3) 0.2696(2) 0.0427(8) Uani 1 1 d . . . . .
H11 H 0.807194 0.456239 0.291415 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6422(3) 0.3586(3) 0.2891(2) 0.0387(7) Uani 1 1 d . . . . .
H12 H 0.674483 0.322190 0.323254 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5202(3) 0.3340(2) 0.2589(2) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.468631 0.280742 0.273041 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4670(2) 0.3857(2) 0.20664(18) 0.0261(6) Uani 1 1 d . . . . .
C15 C 0.1155(3) 0.0743(2) 0.3148(2) 0.0351(7) Uani 1 1 d . . . . .
C16 C 0.0505(3) 0.0058(2) 0.2080(2) 0.0314(6) Uani 1 1 d . . . . .
C17 C -0.0381(3) 0.0501(2) 0.1824(2) 0.0333(6) Uani 1 1 d . . . . .
C18 C -0.0285(3) 0.1476(2) 0.2748(2) 0.0345(7) Uani 1 1 d . . . . .
C19 C 0.0659(3) 0.1617(2) 0.3562(2) 0.0366(7) Uani 1 1 d . . . . .
C20 C 0.2126(3) 0.0534(3) 0.3734(3) 0.0524(9) Uani 1 1 d . . . . .
H20A H 0.265278 0.030006 0.331166 0.079 Uiso 1 1 calc R U . . .
H20B H 0.175159 -0.006591 0.389865 0.079 Uiso 1 1 calc R U . . .
H20C H 0.261068 0.123169 0.437571 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0698(3) -0.0972(2) 0.1354(2) 0.0425(7) Uani 1 1 d . . . . .
H21A H 0.039477 -0.111097 0.064254 0.064 Uiso 1 1 calc R U . . .
H21B H 0.025670 -0.162917 0.142197 0.064 Uiso 1 1 calc R U . . .
H21C H 0.156745 -0.085104 0.152217 0.064 Uiso 1 1 calc R U . . .
C22 C -0.1292(3) 0.0031(3) 0.0793(2) 0.0488(8) Uani 1 1 d . . . . .
H22A H -0.138021 0.065583 0.066981 0.073 Uiso 1 1 calc R U . . .
H22B H -0.207795 -0.042268 0.078255 0.073 Uiso 1 1 calc R U . . .
H22C H -0.101427 -0.044781 0.025153 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1069(3) 0.2180(3) 0.2828(3) 0.0511(9) Uani 1 1 d . . . . .
H23A H -0.070237 0.288650 0.348263 0.077 Uiso 1 1 calc R U . . .
H23B H -0.187898 0.175829 0.280422 0.077 Uiso 1 1 calc R U . . .
H23C H -0.113729 0.235602 0.225074 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1031(3) 0.2509(3) 0.4677(2) 0.0525(9) Uani 1 1 d . . . . .
H24A H 0.188042 0.266418 0.501301 0.079 Uiso 1 1 calc R U . . .
H24B H 0.051042 0.223644 0.503380 0.079 Uiso 1 1 calc R U . . .
H24C H 0.094298 0.320675 0.470731 0.079 Uiso 1 1 calc R U . . .
H1A H 0.242(3) 0.181(3) 0.170(3) 0.077(12) Uiso 1 1 d . . . . .
H1B H 0.270(3) 0.304(3) 0.292(3) 0.083(12) Uiso 1 1 d . . . . .
H1C H 0.139(4) 0.257(3) 0.178(3) 0.097(13) Uiso 1 1 d . . . . .
Ru1 Ru 0.14068(2) 0.17878(2) 0.23784(2) 0.02565(7) Uani 1 1 d . . . . .
B2 B 0.3463(3) 0.9059(3) 0.6108(3) 0.0302(7) Uani 1 1 d . . . . .
C25 C 0.3597(2) 1.0078(2) 0.71592(19) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.4500(2) 1.0396(2) 0.8078(2) 0.0273(6) Uani 1 1 d . . . . .
C27 C 0.5316(3) 0.9803(2) 0.8121(2) 0.0385(7) Uani 1 1 d . . . . .
H27 H 0.526512 0.917595 0.750502 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6156(3) 1.0108(3) 0.9010(3) 0.0519(9) Uani 1 1 d . . . . .
H28 H 0.667043 0.968570 0.901424 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6272(3) 1.1060(3) 0.9937(3) 0.0565(10) Uani 1 1 d . . . . .
H29 H 0.686771 1.127373 1.055902 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5550(3) 1.1654(3) 0.9941(2) 0.0418(8) Uani 1 1 d . . . . .
H30 H 0.564472 1.229085 1.056814 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4640(2) 1.1360(2) 0.9028(2) 0.0278(6) Uani 1 1 d . . . . .
C32 C 0.3883(2) 1.1973(2) 0.9040(2) 0.0280(6) Uani 1 1 d . . . . .
H32 H 0.398411 1.261159 0.966747 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2981(2) 1.1677(2) 0.81566(19) 0.0240(5) Uani 1 1 d . . . . .
C34 C 0.2196(3) 1.2309(2) 0.8176(2) 0.0328(6) Uani 1 1 d . . . . .
H34 H 0.228440 1.293814 0.880633 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1344(3) 1.2027(3) 0.7322(2) 0.0399(7) Uani 1 1 d . . . . .
H35 H 0.084425 1.246775 0.734594 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1174(3) 1.1077(3) 0.6376(2) 0.0415(7) Uani 1 1 d . . . . .
H36 H 0.055671 1.088150 0.577434 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1884(3) 1.0446(2) 0.6323(2) 0.0329(6) Uani 1 1 d . . . . .
H37 H 0.175282 0.981061 0.568227 0.039 Uiso 1 1 calc R U . . .
C38 C 0.2826(2) 1.0708(2) 0.72051(19) 0.0248(6) Uani 1 1 d . . . . .
C39 C 0.4165(7) 0.7053(11) 0.3671(10) 0.036(2) Uani 0.663(15) 1 d D . P A 1
C40 C 0.3166(9) 0.7209(9) 0.3167(8) 0.0383(19) Uani 0.663(15) 1 d D . P A 1
C41 C 0.2087(7) 0.6561(8) 0.3237(6) 0.0348(17) Uani 0.663(15) 1 d D . P A 1
C42 C 0.2390(6) 0.5975(4) 0.3771(6) 0.0280(14) Uani 0.663(15) 1 d D . P A 1
C43 C 0.3687(8) 0.6265(10) 0.4030(10) 0.032(2) Uani 0.663(15) 1 d D . P A 1
C44 C 0.5452(8) 0.7557(11) 0.3713(8) 0.075(4) Uani 0.663(15) 1 d D . P A 1
H44A H 0.552925 0.723181 0.301429 0.113 Uiso 0.663(15) 1 calc R U P A 1
H44B H 0.598893 0.738999 0.415599 0.113 Uiso 0.663(15) 1 calc R U P A 1
H44C H 0.568059 0.838009 0.399560 0.113 Uiso 0.663(15) 1 calc R U P A 1
C45 C 0.3233(13) 0.7950(7) 0.2647(5) 0.074(3) Uani 0.663(15) 1 d D . P A 1
H45A H 0.395669 0.864102 0.304868 0.112 Uiso 0.663(15) 1 calc R U P A 1
H45B H 0.250458 0.815391 0.260550 0.112 Uiso 0.663(15) 1 calc R U P A 1
H45C H 0.328227 0.753778 0.194824 0.112 Uiso 0.663(15) 1 calc R U P A 1
C46 C 0.0801(8) 0.6429(10) 0.2780(6) 0.085(3) Uani 0.663(15) 1 d D . P A 1
H46A H 0.079715 0.711514 0.273451 0.127 Uiso 0.663(15) 1 calc R U P A 1
H46B H 0.031188 0.631015 0.322109 0.127 Uiso 0.663(15) 1 calc R U P A 1
H46C H 0.045766 0.577485 0.208749 0.127 Uiso 0.663(15) 1 calc R U P A 1
C47 C 0.1552(9) 0.5177(7) 0.4014(8) 0.067(3) Uani 0.663(15) 1 d D . P A 1
H47A H 0.091421 0.546505 0.421691 0.101 Uiso 0.663(15) 1 calc R U P A 1
H47B H 0.201163 0.511162 0.458315 0.101 Uiso 0.663(15) 1 calc R U P A 1
H47C H 0.118040 0.442969 0.340202 0.101 Uiso 0.663(15) 1 calc R U P A 1
C48 C 0.4442(10) 0.5827(9) 0.4559(9) 0.059(3) Uani 0.663(15) 1 d D . P A 1
H48A H 0.461731 0.521661 0.404214 0.089 Uiso 0.663(15) 1 calc R U P A 1
H48B H 0.399616 0.553328 0.494741 0.089 Uiso 0.663(15) 1 calc R U P A 1
H48C H 0.520619 0.644252 0.503531 0.089 Uiso 0.663(15) 1 calc R U P A 1
H2A H 0.249(4) 0.827(3) 0.564(3) 0.096(14) Uiso 1 1 d . . . . .
H2B H 0.391(4) 0.833(3) 0.604(3) 0.105(14) Uiso 1 1 d . . . . .
H2C H 0.344(4) 0.913(3) 0.535(3) 0.098(14) Uiso 1 1 d . . . . .
Ru2 Ru 0.32591(2) 0.77681(2) 0.47939(2) 0.02653(7) Uani 1 1 d D . . . .
C39A C 0.3945(13) 0.7043(18) 0.3506(17) 0.021(3) Uani 0.337(15) 1 d D . P A 2
C40A C 0.2746(14) 0.6997(15) 0.3136(13) 0.027(3) Uani 0.337(15) 1 d D . P A 2
C41A C 0.1968(9) 0.6284(14) 0.3422(13) 0.031(3) Uani 0.337(15) 1 d D . P A 2
C42A C 0.2661(12) 0.5923(11) 0.3988(10) 0.024(3) Uani 0.337(15) 1 d D U P A 2
C43A C 0.3907(13) 0.641(2) 0.407(2) 0.027(4) Uani 0.337(15) 1 d D . P A 2
C44A C 0.5086(15) 0.7684(18) 0.3403(14) 0.055(5) Uani 0.337(15) 1 d D . P A 2
H44D H 0.489217 0.806640 0.300296 0.083 Uiso 0.337(15) 1 calc R U P A 2
H44E H 0.547279 0.715706 0.304624 0.083 Uiso 0.337(15) 1 calc R U P A 2
H44F H 0.564235 0.824849 0.409092 0.083 Uiso 0.337(15) 1 calc R U P A 2
C45A C 0.238(2) 0.7542(14) 0.2499(9) 0.062(5) Uani 0.337(15) 1 d D . P A 2
H45D H 0.158356 0.759706 0.253056 0.093 Uiso 0.337(15) 1 calc R U P A 2
H45E H 0.233462 0.708013 0.177983 0.093 Uiso 0.337(15) 1 calc R U P A 2
H45F H 0.298445 0.830232 0.277276 0.093 Uiso 0.337(15) 1 calc R U P A 2
C46A C 0.0575(10) 0.5897(17) 0.3090(14) 0.078(6) Uani 0.337(15) 1 d D . P A 2
H46D H 0.026090 0.559108 0.352599 0.117 Uiso 0.337(15) 1 calc R U P A 2
H46E H 0.024532 0.530815 0.236610 0.117 Uiso 0.337(15) 1 calc R U P A 2
H46F H 0.033053 0.654408 0.316663 0.117 Uiso 0.337(15) 1 calc R U P A 2
C47A C 0.211(2) 0.5148(13) 0.4406(14) 0.069(6) Uani 0.337(15) 1 d D . P A 2
H47D H 0.273841 0.523734 0.498076 0.104 Uiso 0.337(15) 1 calc R U P A 2
H47E H 0.180074 0.435963 0.385690 0.104 Uiso 0.337(15) 1 calc R U P A 2
H47F H 0.144739 0.534209 0.464988 0.104 Uiso 0.337(15) 1 calc R U P A 2
C48A C 0.4940(15) 0.6211(15) 0.4600(16) 0.049(5) Uani 0.337(15) 1 d D . P A 2
H48D H 0.567810 0.688454 0.489127 0.074 Uiso 0.337(15) 1 calc R U P A 2
H48E H 0.507313 0.555780 0.409790 0.074 Uiso 0.337(15) 1 calc R U P A 2
H48F H 0.474360 0.605926 0.515632 0.074 Uiso 0.337(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.559(4) . ?
B1 H1A 1.19(4) . ?
B1 H1B 1.19(4) . ?
B1 H1C 1.28(4) . ?
C1 C2 1.420(4) . ?
C1 C14 1.413(4) . ?
C2 C3 1.421(4) . ?
C2 C7 1.439(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.426(4) . ?
C7 C8 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 C10 1.430(4) . ?
C9 C14 1.437(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.345(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.359(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(4) . ?
C15 C16 1.420(4) . ?
C15 C19 1.438(4) . ?
C15 C20 1.493(4) . ?
C15 Ru1 2.174(3) . y
C16 C17 1.424(4) . ?
C16 C21 1.497(4) . ?
C16 Ru1 2.178(3) . y
C17 C18 1.441(4) . ?
C17 C22 1.496(4) . ?
C17 Ru1 2.166(3) . y
C18 C19 1.422(4) . ?
C18 C23 1.497(4) . ?
C18 Ru1 2.162(3) . y
C19 C24 1.510(4) . ?
C19 Ru1 2.165(3) . y
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Ru1 H1A 1.70(3) . y
Ru1 H1B 1.77(4) . y
Ru1 H1C 1.66(4) . y
B2 C25 1.569(4) . ?
B2 H2A 1.22(4) . ?
B2 H2B 1.23(4) . ?
B2 H2C 1.16(4) . ?
C25 C26 1.417(4) . ?
C25 C38 1.412(3) . ?
C26 C27 1.433(4) . ?
C26 C31 1.440(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.352(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.420(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.334(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.425(4) . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 C34 1.431(4) . ?
C33 C38 1.440(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.331(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.418(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.427(4) . ?
C39 C40 1.415(8) . ?
C39 C43 1.433(8) . ?
C39 C44 1.495(8) . ?
C39 Ru2 2.172(12) . y
C40 C41 1.416(8) . ?
C40 C45 1.509(7) . ?
C40 Ru2 2.192(10) . y
C41 C42 1.413(7) . ?
C41 C46 1.505(7) . ?
C41 Ru2 2.168(8) . y
C42 C43 1.438(8) . ?
C42 C47 1.493(7) . ?
C42 Ru2 2.153(5) . y
C43 C48 1.495(7) . ?
C43 Ru2 2.162(11) . y
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Ru2 H2A 1.70(4) . y
Ru2 H2B 1.64(4) . y
Ru2 H2C 1.65(4) . y
Ru2 C39A 2.17(2) . y
Ru2 C40A 2.149(17) . y
Ru2 C41A 2.166(15) . y
Ru2 C42A 2.181(13) . y
Ru2 C43A 2.16(2) . y
C39A C40A 1.423(12) . ?
C39A C43A 1.441(12) . ?
C39A C44A 1.491(12) . ?
C40A C41A 1.421(12) . ?
C40A C45A 1.505(11) . ?
C41A C42A 1.403(12) . ?
C41A C46A 1.535(12) . ?
C42A C43A 1.428(12) . ?
C42A C47A 1.508(12) . ?
C43A C48A 1.496(12) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?

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 B1 H1A 122.6(17) . . ?
C1 B1 H1B 117.3(18) . . ?
C1 B1 H1C 121.2(18) . . ?
H1A B1 H1B 99(2) . . ?
H1A B1 H1C 93(2) . . ?
H1B B1 H1C 98(2) . . ?
C2 C1 B1 121.2(2) . . ?
C14 C1 B1 120.1(2) . . ?
C14 C1 C2 118.7(2) . . ?
C1 C2 C3 123.4(2) . . ?
C1 C2 C7 120.2(2) . . ?
C3 C2 C7 116.4(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.5(3) . . ?
C8 C7 C2 119.3(2) . . ?
C8 C7 C6 121.2(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 C14 119.1(2) . . ?
C10 C9 C14 119.0(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C1 C14 C9 120.7(2) . . ?
C1 C14 C13 122.3(2) . . ?
C13 C14 C9 117.0(2) . . ?
C16 C15 C19 107.7(3) . . ?
C16 C15 C20 125.3(3) . . ?
C16 C15 Ru1 71.11(15) . . ?
C19 C15 C20 126.9(3) . . ?
C19 C15 Ru1 70.33(15) . . ?
C20 C15 Ru1 126.8(2) . . ?
C15 C16 C17 108.4(2) . . ?
C15 C16 C21 125.8(3) . . ?
C15 C16 Ru1 70.79(15) . . ?
C17 C16 C21 125.8(3) . . ?
C17 C16 Ru1 70.44(15) . . ?
C21 C16 Ru1 125.76(19) . . ?
C16 C17 C18 108.1(3) . . ?
C16 C17 C22 126.9(3) . . ?
C16 C17 Ru1 71.30(16) . . ?
C18 C17 C22 124.9(3) . . ?
C18 C17 Ru1 70.38(15) . . ?
C22 C17 Ru1 125.50(19) . . ?
C17 C18 C23 125.7(3) . . ?
C17 C18 Ru1 70.72(15) . . ?
C19 C18 C17 107.3(3) . . ?
C19 C18 C23 126.9(3) . . ?
C19 C18 Ru1 70.94(16) . . ?
C23 C18 Ru1 125.04(19) . . ?
C15 C19 C24 126.4(3) . . ?
C15 C19 Ru1 70.96(15) . . ?
C18 C19 C15 108.4(2) . . ?
C18 C19 C24 125.2(3) . . ?
C18 C19 Ru1 70.68(15) . . ?
C24 C19 Ru1 126.0(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 Ru1 C16 38.10(10) . . y
C15 Ru1 H1A 122.9(12) . . y
C15 Ru1 H1B 120.1(12) . . y
C15 Ru1 H1C 171.6(14) . . y
C16 Ru1 H1A 109.9(12) . . y
C16 Ru1 H1B 151.7(12) . . y
C16 Ru1 H1C 138.6(14) . . y
C17 Ru1 C15 64.20(11) . . y
C17 Ru1 C16 38.26(10) . . y
C17 Ru1 H1A 125.8(12) . . y
C17 Ru1 H1B 168.0(11) . . y
C17 Ru1 H1C 108.8(14) . . y
C18 Ru1 C15 64.71(11) . . y
C18 Ru1 C16 64.62(11) . . y
C18 Ru1 C17 38.90(11) . . y
C18 Ru1 C19 38.38(11) . . y
C18 Ru1 H1A 161.6(12) . . y
C18 Ru1 H1B 130.6(12) . . y
C18 Ru1 H1C 106.9(14) . . y
C19 Ru1 C15 38.71(11) . . y
C19 Ru1 C16 64.20(10) . . y
C19 Ru1 C17 64.36(11) . . y
C19 Ru1 H1A 157.4(12) . . y
C19 Ru1 H1B 111.1(12) . . y
C19 Ru1 H1C 135.0(13) . . y
H1A Ru1 H1B 62.8(16) . . y
H1A Ru1 H1C 64.7(17) . . y
H1B Ru1 H1C 65.8(17) . . y
C25 B2 H2A 119.3(18) . . ?
C25 B2 H2B 123.9(19) . . ?
C25 B2 H2C 123(2) . . ?
H2A B2 H2B 86(2) . . ?
H2A B2 H2C 88(3) . . ?
H2B B2 H2C 105(3) . . ?
C26 C25 B2 121.0(2) . . ?
C38 C25 B2 120.4(2) . . ?
C38 C25 C26 118.5(2) . . ?
C25 C26 C27 123.1(2) . . ?
C25 C26 C31 120.3(2) . . ?
C27 C26 C31 116.6(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.7(3) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.0(2) . . ?
C32 C31 C26 119.6(2) . . ?
C32 C31 C30 121.4(2) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 121.3(2) . . ?
C32 C33 C38 119.2(2) . . ?
C34 C33 C38 119.4(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C25 C38 C33 120.7(2) . . ?
C25 C38 C37 122.6(2) . . ?
C37 C38 C33 116.7(2) . . ?
C40 C39 C43 107.2(6) . . ?
C40 C39 C44 124.3(7) . . ?
C40 C39 Ru2 71.8(6) . . ?
C43 C39 C44 128.2(8) . . ?
C43 C39 Ru2 70.3(6) . . ?
C44 C39 Ru2 127.3(9) . . ?
C39 C40 C41 108.7(6) . . ?
C39 C40 C45 125.9(7) . . ?
C39 C40 Ru2 70.3(6) . . ?
C41 C40 C45 125.4(7) . . ?
C41 C40 Ru2 70.2(4) . . ?
C45 C40 Ru2 125.0(7) . . ?
C40 C41 C46 127.6(7) . . ?
C40 C41 Ru2 71.9(5) . . ?
C42 C41 C40 108.8(5) . . ?
C42 C41 C46 123.5(7) . . ?
C42 C41 Ru2 70.3(3) . . ?
C46 C41 Ru2 126.4(6) . . ?
C41 C42 C43 107.1(5) . . ?
C41 C42 C47 128.0(7) . . ?
C41 C42 Ru2 71.5(4) . . ?
C43 C42 C47 124.9(7) . . ?
C43 C42 Ru2 70.9(5) . . ?
C47 C42 Ru2 124.0(5) . . ?
C39 C43 C42 108.1(6) . . ?
C39 C43 C48 124.2(7) . . ?
C39 C43 Ru2 71.1(7) . . ?
C42 C43 C48 127.6(7) . . ?
C42 C43 Ru2 70.2(4) . . ?
C48 C43 Ru2 125.4(9) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 Ru2 C40 37.8(2) . . y
C39 Ru2 H2A 177.3(14) . . y
C39 Ru2 H2B 121.9(15) . . y
C39 Ru2 H2C 122.8(15) . . y
C40 Ru2 H2A 140.6(14) . . y
C40 Ru2 H2B 156.9(15) . . y
C40 Ru2 H2C 108.9(15) . . y
C41 Ru2 C39 64.0(3) . . y
C41 Ru2 C40 37.9(2) . . y
C41 Ru2 H2A 113.4(14) . . y
C41 Ru2 H2B 160.6(15) . . y
C41 Ru2 H2C 123.8(14) . . y
C42 Ru2 C39 65.0(3) . . y
C42 Ru2 C40 63.9(3) . . y
C42 Ru2 C41 38.2(2) . . y
C42 Ru2 C43 38.9(2) . . y
C42 Ru2 H2A 112.4(14) . . y
C42 Ru2 H2B 124.4(15) . . y
C42 Ru2 H2C 158.8(14) . . y
C43 Ru2 C39 38.6(3) . . y
C43 Ru2 C40 63.5(3) . . y
C43 Ru2 C41 64.0(3) . . y
C43 Ru2 H2A 139.9(14) . . y
C43 Ru2 H2B 108.0(15) . . y
C43 Ru2 H2C 158.4(15) . . y
H2A Ru2 H2B 60.2(17) . . y
H2A Ru2 H2C 59.2(18) . . y
H2B Ru2 H2C 70.6(19) . . y
C39A Ru2 H2A 169.6(14) . . y
C39A Ru2 H2B 130.3(15) . . y
C39A Ru2 H2C 121.4(15) . . y
C39A Ru2 C42A 64.0(5) . . y
C40A Ru2 H2A 131.1(14) . . y
C40A Ru2 H2B 168.7(15) . . y
C40A Ru2 H2C 113.4(15) . . y
C40A Ru2 C39A 38.5(4) . . y
C40A Ru2 C41A 38.4(4) . . y
C40A Ru2 C42A 64.4(5) . . y
C40A Ru2 C43A 65.3(6) . . y
C41A Ru2 H2A 108.0(15) . . y
C41A Ru2 H2B 145.8(15) . . y
C41A Ru2 H2C 134.2(14) . . y
C41A Ru2 C39A 63.6(6) . . y
C41A Ru2 C42A 37.7(4) . . y
C42A Ru2 H2A 113.7(15) . . y
C42A Ru2 H2B 113.7(15) . . y
C42A Ru2 H2C 169.4(14) . . y
C43A Ru2 H2A 144.9(14) . . y
C43A Ru2 H2B 105.9(16) . . y
C43A Ru2 H2C 151.4(15) . . y
C43A Ru2 C39A 38.9(5) . . y
C43A Ru2 C41A 64.1(6) . . y
C43A Ru2 C42A 38.5(4) . . y
C40A C39A Ru2 70.0(9) . . ?
C40A C39A C43A 108.4(9) . . ?
C40A C39A C44A 127.5(12) . . ?
C43A C39A Ru2 70.0(12) . . ?
C43A C39A C44A 124.0(12) . . ?
C44A C39A Ru2 122.9(15) . . ?
C39A C40A Ru2 71.5(10) . . ?
C39A C40A C45A 125.7(12) . . ?
C41A C40A Ru2 71.4(8) . . ?
C41A C40A C39A 106.9(9) . . ?
C41A C40A C45A 127.3(12) . . ?
C45A C40A Ru2 125.3(11) . . ?
C40A C41A Ru2 70.1(8) . . ?
C40A C41A C46A 125.0(12) . . ?
C42A C41A Ru2 71.7(8) . . ?
C42A C41A C40A 109.6(9) . . ?
C42A C41A C46A 125.2(12) . . ?
C46A C41A Ru2 128.1(11) . . ?
C41A C42A Ru2 70.6(8) . . ?
C41A C42A C43A 108.1(9) . . ?
C41A C42A C47A 123.3(11) . . ?
C43A C42A Ru2 69.8(11) . . ?
C43A C42A C47A 128.7(11) . . ?
C47A C42A Ru2 125.4(11) . . ?
C39A C43A Ru2 71.1(11) . . ?
C39A C43A C48A 128.0(12) . . ?
C42A C43A Ru2 71.8(10) . . ?
C42A C43A C39A 106.9(10) . . ?
C42A C43A C48A 124.9(12) . . ?
C48A C43A Ru2 125.5(18) . . ?
C39A C44A H44D 109.5 . . ?
C39A C44A H44E 109.5 . . ?
C39A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C40A C45A H45D 109.5 . . ?
C40A C45A H45E 109.5 . . ?
C40A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C41A C46A H46D 109.5 . . ?
C41A C46A H46E 109.5 . . ?
C41A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C42A C47A H47D 109.5 . . ?
C42A C47A H47E 109.5 . . ?
C42A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C43A C48A H48D 109.5 . . ?
C43A C48A H48E 109.5 . . ?
C43A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

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 -4.0(4) . . . . ?
B1 C1 C2 C7 177.5(2) . . . . ?
B1 C1 C14 C9 -177.0(2) . . . . ?
B1 C1 C14 C13 3.2(4) . . . . ?
C1 C2 C3 C4 -178.2(2) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C1 C2 C7 C8 -0.3(3) . . . . ?
C2 C1 C14 C9 1.7(3) . . . . ?
C2 C1 C14 C13 -178.1(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C7 C8 C9 1.5(4) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C3 C2 C7 C8 -179.0(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
C6 C7 C8 C9 -178.4(2) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C7 C8 C9 C10 179.2(2) . . . . ?
C7 C8 C9 C14 -1.0(4) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C8 C9 C14 C1 -0.6(4) . . . . ?
C8 C9 C14 C13 179.2(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C1 179.2(2) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C1 -179.8(2) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C14 C1 C2 C3 177.3(2) . . . . ?
C14 C1 C2 C7 -1.2(3) . . . . ?
C14 C9 C10 C11 0.8(4) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C15 C16 C17 C22 -178.2(3) . . . . ?
C15 C16 C17 Ru1 60.92(19) . . . . ?
C16 C15 C19 C18 -0.6(3) . . . . ?
C16 C15 C19 C24 177.1(3) . . . . ?
C16 C15 C19 Ru1 -61.63(19) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C16 C17 C18 C23 -178.5(3) . . . . ?
C16 C17 C18 Ru1 61.65(18) . . . . ?
C17 C18 C19 C15 0.5(3) . . . . ?
C17 C18 C19 C24 -177.2(3) . . . . ?
C17 C18 C19 Ru1 61.72(18) . . . . ?
C19 C15 C16 C17 0.4(3) . . . . ?
C19 C15 C16 C21 -178.1(3) . . . . ?
C19 C15 C16 Ru1 61.13(18) . . . . ?
C20 C15 C16 C17 177.1(3) . . . . ?
C20 C15 C16 C21 -1.4(5) . . . . ?
C20 C15 C16 Ru1 -122.2(3) . . . . ?
C20 C15 C19 C18 -177.2(3) . . . . ?
C20 C15 C19 C24 0.5(5) . . . . ?
C20 C15 C19 Ru1 121.8(3) . . . . ?
C21 C16 C17 C18 178.4(2) . . . . ?
C21 C16 C17 C22 0.3(4) . . . . ?
C21 C16 C17 Ru1 -120.6(3) . . . . ?
C22 C17 C18 C19 177.9(3) . . . . ?
C22 C17 C18 C23 -0.3(4) . . . . ?
C22 C17 C18 Ru1 -120.2(3) . . . . ?
C23 C18 C19 C15 178.7(3) . . . . ?
C23 C18 C19 C24 1.0(5) . . . . ?
C23 C18 C19 Ru1 -120.0(3) . . . . ?
Ru1 C15 C16 C17 -60.70(19) . . . . ?
Ru1 C15 C16 C21 120.8(3) . . . . ?
Ru1 C15 C19 C18 61.06(19) . . . . ?
Ru1 C15 C19 C24 -121.3(3) . . . . ?
Ru1 C16 C17 C18 -61.06(18) . . . . ?
Ru1 C16 C17 C22 120.8(3) . . . . ?
Ru1 C17 C18 C19 -61.86(19) . . . . ?
Ru1 C17 C18 C23 119.8(3) . . . . ?
Ru1 C18 C19 C15 -61.24(19) . . . . ?
Ru1 C18 C19 C24 121.0(3) . . . . ?
B2 C25 C26 C27 -1.8(4) . . . . ?
B2 C25 C26 C31 177.6(2) . . . . ?
B2 C25 C38 C33 -177.1(2) . . . . ?
B2 C25 C38 C37 1.3(4) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
C25 C26 C31 C30 179.6(3) . . . . ?
C25 C26 C31 C32 0.3(4) . . . . ?
C26 C25 C38 C33 2.2(4) . . . . ?
C26 C25 C38 C37 -179.4(2) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C26 C31 C32 C33 0.5(4) . . . . ?
C27 C26 C31 C30 -0.9(4) . . . . ?
C27 C26 C31 C32 179.8(2) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C29 C30 C31 C26 -0.1(5) . . . . ?
C29 C30 C31 C32 179.2(3) . . . . ?
C30 C31 C32 C33 -178.8(3) . . . . ?
C31 C26 C27 C28 1.8(4) . . . . ?
C31 C32 C33 C34 179.5(2) . . . . ?
C31 C32 C33 C38 0.1(4) . . . . ?
C32 C33 C34 C35 179.1(3) . . . . ?
C32 C33 C38 C25 -1.5(4) . . . . ?
C32 C33 C38 C37 -180.0(2) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C33 C38 C25 179.1(2) . . . . ?
C34 C33 C38 C37 0.6(3) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C25 -178.3(3) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
C38 C25 C26 C27 179.0(2) . . . . ?
C38 C25 C26 C31 -1.6(4) . . . . ?
C38 C33 C34 C35 -1.5(4) . . . . ?
C39 C40 C41 C42 -1.0(11) . . . . ?
C39 C40 C41 C46 -177.5(10) . . . . ?
C39 C40 C41 Ru2 60.0(8) . . . . ?
C40 C39 C43 C42 -2.0(14) . . . . ?
C40 C39 C43 C48 176.8(12) . . . . ?
C40 C39 C43 Ru2 -62.7(9) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C40 C41 C42 C47 -178.9(8) . . . . ?
C40 C41 C42 Ru2 62.0(6) . . . . ?
C41 C42 C43 C39 1.4(12) . . . . ?
C41 C42 C43 C48 -177.3(11) . . . . ?
C41 C42 C43 Ru2 62.7(5) . . . . ?
C43 C39 C40 C41 1.8(14) . . . . ?
C43 C39 C40 C45 -178.7(11) . . . . ?
C43 C39 C40 Ru2 61.8(9) . . . . ?
C44 C39 C40 C41 176.9(11) . . . . ?
C44 C39 C40 C45 -4(2) . . . . ?
C44 C39 C40 Ru2 -123.2(13) . . . . ?
C44 C39 C43 C42 -176.8(12) . . . . ?
C44 C39 C43 C48 2(2) . . . . ?
C44 C39 C43 Ru2 122.5(14) . . . . ?
C45 C40 C41 C42 179.6(9) . . . . ?
C45 C40 C41 C46 3.1(16) . . . . ?
C45 C40 C41 Ru2 -119.4(10) . . . . ?
C46 C41 C42 C43 176.4(9) . . . . ?
C46 C41 C42 C47 -2.3(12) . . . . ?
C46 C41 C42 Ru2 -121.3(8) . . . . ?
C47 C42 C43 C39 -179.9(9) . . . . ?
C47 C42 C43 C48 1.3(17) . . . . ?
C47 C42 C43 Ru2 -118.6(7) . . . . ?
Ru2 C39 C40 C41 -59.9(7) . . . . ?
Ru2 C39 C40 C45 119.6(11) . . . . ?
Ru2 C39 C43 C42 60.7(8) . . . . ?
Ru2 C39 C43 C48 -120.4(13) . . . . ?
Ru2 C40 C41 C42 -61.0(5) . . . . ?
Ru2 C40 C41 C46 122.5(9) . . . . ?
Ru2 C41 C42 C43 -62.3(7) . . . . ?
Ru2 C41 C42 C47 119.1(7) . . . . ?
Ru2 C42 C43 C39 -61.3(9) . . . . ?
Ru2 C42 C43 C48 119.9(13) . . . . ?
Ru2 C39A C40A C41A -63.1(12) . . . . ?
Ru2 C39A C40A C45A 120.7(17) . . . . ?
Ru2 C39A C43A C42A 63.2(16) . . . . ?
Ru2 C39A C43A C48A -121(3) . . . . ?
Ru2 C40A C41A C42A -61.2(11) . . . . ?
Ru2 C40A C41A C46A 123.2(16) . . . . ?
Ru2 C41A C42A C43A -60.0(15) . . . . ?
Ru2 C41A C42A C47A 120.2(15) . . . . ?
Ru2 C42A C43A C39A -62.8(17) . . . . ?
Ru2 C42A C43A C48A 121(3) . . . . ?
C39A C40A C41A Ru2 63.2(13) . . . . ?
C39A C40A C41A C42A 2(2) . . . . ?
C39A C40A C41A C46A -173.6(17) . . . . ?
C40A C39A C43A Ru2 -59.7(15) . . . . ?
C40A C39A C43A C42A 4(3) . . . . ?
C40A C39A C43A C48A 180(2) . . . . ?
C40A C41A C42A Ru2 60.2(12) . . . . ?
C40A C41A C42A C43A 0(2) . . . . ?
C40A C41A C42A C47A -179.6(15) . . . . ?
C41A C42A C43A Ru2 60.5(12) . . . . ?
C41A C42A C43A C39A -2(3) . . . . ?
C41A C42A C43A C48A -178(2) . . . . ?
C43A C39A C40A Ru2 59.7(17) . . . . ?
C43A C39A C40A C41A -3(2) . . . . ?
C43A C39A C40A C45A -179.6(19) . . . . ?
C44A C39A C40A Ru2 -117(2) . . . . ?
C44A C39A C40A C41A -180(2) . . . . ?
C44A C39A C40A C45A 4(3) . . . . ?
C44A C39A C43A Ru2 117(2) . . . . ?
C44A C39A C43A C42A -180(2) . . . . ?
C44A C39A C43A C48A -4(4) . . . . ?
C45A C40A C41A Ru2 -120.7(17) . . . . ?
C45A C40A C41A C42A 178.1(16) . . . . ?
C45A C40A C41A C46A 2(3) . . . . ?
C46A C41A C42A Ru2 -124.2(16) . . . . ?
C46A C41A C42A C43A 175.8(19) . . . . ?
C46A C41A C42A C47A -4(2) . . . . ?
C47A C42A C43A Ru2 -119.7(17) . . . . ?
C47A C42A C43A C39A 177.5(17) . . . . ?
C47A C42A C43A C48A 1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2194525'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H44 B P Ru'
_chemical_formula_sum            'C37 H44 B P Ru'
_chemical_formula_weight         631.57
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.61760(10)
_cell_length_b                   10.06670(10)
_cell_length_c                   17.7082(2)
_cell_angle_alpha                85.50
_cell_angle_beta                 88.45
_cell_angle_gamma                69.31
_cell_volume                     1598.95(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      32.928
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15972
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.928
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8868
_reflns_number_total             9529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.040
_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)+(0.0273P)²+0.8788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.68619(16) 0.08556(16) 0.25608(8) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.77892(14) -0.02985(14) 0.20014(7) 0.0122(2) Uani 1 1 d . . . . .
C2 C 0.73811(14) -0.14708(14) 0.18614(7) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.80995(15) -0.23741(15) 0.13008(8) 0.0172(2) Uani 1 1 d . . . . .
H3 H 0.779679 -0.315014 0.121173 0.021 Uiso 1 1 calc R U . . .
C4 C 0.92494(15) -0.21673(15) 0.08680(8) 0.0169(2) Uani 1 1 d . . . . .
C5 C 0.97061(14) -0.10537(15) 0.10348(8) 0.0170(2) Uani 1 1 d . . . . .
H5 H 1.051055 -0.091204 0.075993 0.020 Uiso 1 1 calc R U . . .
C6 C 0.90129(14) -0.01439(14) 0.15940(7) 0.0141(2) Uani 1 1 d . . . . .
C9 C 0.95706(16) 0.10399(16) 0.17450(9) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.883860 0.195758 0.156150 0.031 Uiso 1 1 calc R U . . .
H9B H 1.051592 0.089322 0.148074 0.031 Uiso 1 1 calc R U . . .
H9C H 0.971848 0.103571 0.229073 0.031 Uiso 1 1 calc R U . . .
C7 C 0.61568(16) -0.17695(16) 0.23165(9) 0.0201(3) Uani 1 1 d . . . . .
H7A H 0.519782 -0.103637 0.217543 0.030 Uiso 1 1 calc R U . . .
H7B H 0.633723 -0.176006 0.285777 0.030 Uiso 1 1 calc R U . . .
H7C H 0.614205 -0.270582 0.221134 0.030 Uiso 1 1 calc R U . . .
C8 C 0.99853(17) -0.31270(17) 0.02502(9) 0.0237(3) Uani 1 1 d . . . . .
H8A H 1.093080 -0.382829 0.043671 0.036 Uiso 1 1 calc R U . . .
H8B H 1.017007 -0.255562 -0.018843 0.036 Uiso 1 1 calc R U . . .
H8C H 0.933354 -0.362110 0.010069 0.036 Uiso 1 1 calc R U . . .
C10 C 0.50866(14) 0.40398(14) 0.10635(7) 0.0123(2) Uani 1 1 d . . . . .
C11 C 0.51706(14) 0.26453(14) 0.08686(7) 0.0122(2) Uani 1 1 d . . . . .
C12 C 0.38386(14) 0.24535(14) 0.11345(7) 0.0131(2) Uani 1 1 d . . . . .
C13 C 0.29115(14) 0.37113(14) 0.14790(7) 0.0130(2) Uani 1 1 d . . . . .
C14 C 0.36830(14) 0.47121(14) 0.14167(7) 0.0117(2) Uani 1 1 d . . . . .
C15 C 0.62149(15) 0.47256(15) 0.08631(8) 0.0161(2) Uani 1 1 d . . . . .
H15A H 0.610461 0.547900 0.120314 0.024 Uiso 1 1 calc R U . . .
H15B H 0.606107 0.513708 0.033848 0.024 Uiso 1 1 calc R U . . .
H15C H 0.721620 0.400864 0.091689 0.024 Uiso 1 1 calc R U . . .
C16 C 0.63302(15) 0.16782(16) 0.03838(7) 0.0167(2) Uani 1 1 d . . . . .
H16A H 0.726000 0.186188 0.042151 0.025 Uiso 1 1 calc R U . . .
H16B H 0.599351 0.185441 -0.014421 0.025 Uiso 1 1 calc R U . . .
H16C H 0.649612 0.068520 0.055679 0.025 Uiso 1 1 calc R U . . .
C17 C 0.34493(16) 0.11591(16) 0.10334(8) 0.0192(3) Uani 1 1 d . . . . .
H17A H 0.436236 0.033815 0.097514 0.029 Uiso 1 1 calc R U . . .
H17B H 0.282973 0.132606 0.058051 0.029 Uiso 1 1 calc R U . . .
H17C H 0.290183 0.096840 0.147841 0.029 Uiso 1 1 calc R U . . .
C18 C 0.13438(14) 0.39807(16) 0.17461(8) 0.0170(2) Uani 1 1 d . . . . .
H18A H 0.132062 0.318352 0.209503 0.026 Uiso 1 1 calc R U . . .
H18B H 0.070290 0.407193 0.130966 0.026 Uiso 1 1 calc R U . . .
H18C H 0.098673 0.486223 0.200760 0.026 Uiso 1 1 calc R U . . .
C19 C 0.30843(15) 0.62513(14) 0.15758(7) 0.0153(2) Uani 1 1 d . . . . .
H19A H 0.221629 0.642794 0.190841 0.023 Uiso 1 1 calc R U . . .
H19B H 0.279251 0.684001 0.109871 0.023 Uiso 1 1 calc R U . . .
H19C H 0.385218 0.649356 0.182438 0.023 Uiso 1 1 calc R U . . .
C20 C 0.63775(14) 0.36491(14) 0.36930(7) 0.0120(2) Uani 1 1 d . . . . .
C21 C 0.72055(14) 0.42599(15) 0.32107(7) 0.0150(2) Uani 1 1 d . . . . .
H21 H 0.681656 0.468641 0.272750 0.018 Uiso 1 1 calc R U . . .
C22 C 0.85867(15) 0.42502(17) 0.34293(8) 0.0195(3) Uani 1 1 d . . . . .
H22 H 0.912202 0.469040 0.310184 0.023 Uiso 1 1 calc R U . . .
C23 C 0.91853(16) 0.35968(18) 0.41268(9) 0.0237(3) Uani 1 1 d . . . . .
H23 H 1.013688 0.357370 0.427344 0.028 Uiso 1 1 calc R U . . .
C24 C 0.83853(16) 0.29796(18) 0.46066(9) 0.0238(3) Uani 1 1 d . . . . .
H24 H 0.879263 0.253171 0.508323 0.029 Uiso 1 1 calc R U . . .
C25 C 0.69833(15) 0.30105(16) 0.43952(8) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.643968 0.259429 0.473166 0.021 Uiso 1 1 calc R U . . .
C26 C 0.39256(14) 0.26909(14) 0.40868(7) 0.0121(2) Uani 1 1 d . . . . .
C27 C 0.37231(17) 0.14103(16) 0.39917(8) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.397645 0.098276 0.352368 0.022 Uiso 1 1 calc R U . . .
C28 C 0.31496(19) 0.07521(17) 0.45808(9) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.301752 -0.012201 0.451110 0.029 Uiso 1 1 calc R U . . .
C29 C 0.27719(17) 0.13634(17) 0.52657(8) 0.0217(3) Uani 1 1 d . . . . .
H29 H 0.238521 0.090954 0.566521 0.026 Uiso 1 1 calc R U . . .
C30 C 0.29613(17) 0.26440(17) 0.53656(8) 0.0203(3) Uani 1 1 d . . . . .
H30 H 0.270301 0.306829 0.583425 0.024 Uiso 1 1 calc R U . . .
C31 C 0.35286(16) 0.33050(16) 0.47803(8) 0.0173(2) Uani 1 1 d . . . . .
H31 H 0.364850 0.418399 0.485134 0.021 Uiso 1 1 calc R U . . .
C32 C 0.33172(14) 0.54235(14) 0.33883(7) 0.0116(2) Uani 1 1 d . . . . .
C33 C 0.17942(14) 0.56329(15) 0.33673(7) 0.0149(2) Uani 1 1 d . . . . .
H33 H 0.148921 0.483136 0.337498 0.018 Uiso 1 1 calc R U . . .
C34 C 0.07296(16) 0.69909(16) 0.33356(8) 0.0195(3) Uani 1 1 d . . . . .
H34 H -0.029508 0.711303 0.331965 0.023 Uiso 1 1 calc R U . . .
C35 C 0.11590(17) 0.81773(16) 0.33270(8) 0.0209(3) Uani 1 1 d . . . . .
H35 H 0.043325 0.910985 0.329693 0.025 Uiso 1 1 calc R U . . .
C36 C 0.26607(18) 0.79802(16) 0.33629(8) 0.0203(3) Uani 1 1 d . . . . .
H36 H 0.295957 0.878449 0.336285 0.024 Uiso 1 1 calc R U . . .
C37 C 0.37355(15) 0.66150(15) 0.33990(7) 0.0154(2) Uani 1 1 d . . . . .
H37 H 0.475736 0.649645 0.343107 0.019 Uiso 1 1 calc R U . . .
H1A H 0.5415(19) 0.1077(19) 0.2526(10) 0.015(4) Uiso 1 1 d . . . . .
H1B H 0.685(2) 0.213(2) 0.2333(10) 0.020(5) Uiso 1 1 d . . . . .
H1C H 0.7193(19) 0.0682(19) 0.3153(10) 0.016(4) Uiso 1 1 d . . . . .
P1 P 0.46383(3) 0.36032(3) 0.33126(2) 0.00956(6) Uani 1 1 d . . . . .
Ru1 Ru 0.50173(2) 0.27636(2) 0.21154(2) 0.00869(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.590(2) . ?
B1 H1A 1.331(17) . ?
B1 H1B 1.314(18) . ?
B1 H1C 1.087(18) . ?
C1 C2 1.4096(18) . ?
C1 C6 1.4126(18) . ?
C2 C3 1.3966(19) . ?
C2 C7 1.5123(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 C5 1.394(2) . ?
C4 C8 1.507(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3925(19) . ?
C6 C9 1.5129(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.4460(18) . ?
C10 C14 1.4306(18) . ?
C10 C15 1.5000(18) . ?
C10 Ru1 2.1915(12) . ?
C11 C12 1.4240(17) . ?
C11 C16 1.4968(18) . ?
C11 Ru1 2.2185(12) . ?
C12 C13 1.4368(18) . ?
C12 C17 1.5017(19) . ?
C12 Ru1 2.2003(12) . ?
C13 C14 1.4436(18) . ?
C13 C18 1.5044(18) . ?
C13 Ru1 2.2072(12) . ?
C14 C19 1.4970(18) . ?
C14 Ru1 2.2252(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4029(18) . ?
C20 C25 1.3958(17) . ?
C20 P1 1.8369(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.3902(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.3982(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3934(19) . ?
C26 C31 1.4010(18) . ?
C26 P1 1.8409(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.3901(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.4053(17) . ?
C32 C37 1.3950(18) . ?
C32 P1 1.8369(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(2) . ?
C37 H37 0.9500 . ?
P1 Ru1 2.3159(3) . ?
Ru1 H1A 1.709(17) . ?
Ru1 H1B 1.690(18) . ?

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 B1 H1A 111.4(8) . . ?
C1 B1 H1B 111.6(8) . . ?
C1 B1 H1C 117.7(9) . . ?
H1A B1 H1B 99.9(11) . . ?
H1A B1 H1C 108.4(12) . . ?
H1B B1 H1C 106.3(12) . . ?
C2 C1 B1 121.62(11) . . ?
C2 C1 C6 117.37(12) . . ?
C6 C1 B1 120.93(12) . . ?
C1 C2 C7 120.46(12) . . ?
C3 C2 C1 120.58(12) . . ?
C3 C2 C7 118.96(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.77(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C8 121.15(13) . . ?
C5 C4 C3 117.58(13) . . ?
C5 C4 C8 121.27(13) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.67(12) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C9 120.43(12) . . ?
C5 C6 C1 120.81(12) . . ?
C5 C6 C9 118.74(12) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C15 125.78(12) . . ?
C11 C10 Ru1 71.87(7) . . ?
C14 C10 C11 108.59(11) . . ?
C14 C10 C15 125.40(12) . . ?
C14 C10 Ru1 72.38(7) . . ?
C15 C10 Ru1 126.10(8) . . ?
C10 C11 C16 126.28(12) . . ?
C10 C11 Ru1 69.85(7) . . ?
C12 C11 C10 106.98(11) . . ?
C12 C11 C16 126.21(12) . . ?
C12 C11 Ru1 70.51(7) . . ?
C16 C11 Ru1 131.14(9) . . ?
C11 C12 C13 109.34(11) . . ?
C11 C12 C17 124.72(12) . . ?
C11 C12 Ru1 71.89(7) . . ?
C13 C12 C17 125.87(12) . . ?
C13 C12 Ru1 71.23(7) . . ?
C17 C12 Ru1 125.33(9) . . ?
C12 C13 C14 107.21(11) . . ?
C12 C13 C18 125.01(12) . . ?
C12 C13 Ru1 70.72(7) . . ?
C14 C13 C18 127.24(12) . . ?
C14 C13 Ru1 71.67(7) . . ?
C18 C13 Ru1 129.42(9) . . ?
C10 C14 C13 107.81(11) . . ?
C10 C14 C19 123.96(12) . . ?
C10 C14 Ru1 69.83(7) . . ?
C13 C14 C19 127.65(11) . . ?
C13 C14 Ru1 70.32(7) . . ?
C19 C14 Ru1 132.03(8) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 116.92(9) . . ?
C25 C20 C21 118.40(11) . . ?
C25 C20 P1 124.43(10) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.98(12) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.07(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.58(13) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.55(13) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.41(13) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 118.62(12) . . ?
C27 C26 P1 121.26(10) . . ?
C31 C26 P1 120.08(10) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.34(13) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.52(14) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.64(13) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.06(13) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.81(13) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P1 117.51(10) . . ?
C37 C32 C33 118.39(12) . . ?
C37 C32 P1 123.85(10) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.04(13) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.17(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.23(13) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.79(14) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.35(13) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C20 P1 C26 103.92(6) . . ?
C20 P1 C32 103.85(6) . . ?
C20 P1 Ru1 110.54(4) . . ?
C26 P1 Ru1 120.74(4) . . ?
C32 P1 C26 98.88(6) . . ?
C32 P1 Ru1 116.83(4) . . ?
C10 Ru1 C11 38.28(5) . . ?
C10 Ru1 C12 63.37(5) . . ?
C10 Ru1 C13 63.74(5) . . ?
C10 Ru1 C14 37.79(5) . . ?
C10 Ru1 H1A 145.1(6) . . ?
C10 Ru1 H1B 99.1(6) . . ?
C10 Ru1 P1 125.13(4) . . ?
C11 Ru1 C14 63.42(5) . . ?
C11 Ru1 H1A 108.2(6) . . ?
C11 Ru1 H1B 99.5(6) . . ?
C11 Ru1 P1 162.94(4) . . ?
C12 Ru1 C11 37.60(5) . . ?
C12 Ru1 C13 38.05(5) . . ?
C12 Ru1 C14 63.18(5) . . ?
C12 Ru1 H1A 95.4(6) . . ?
C12 Ru1 H1B 130.7(6) . . ?
C12 Ru1 P1 142.57(3) . . ?
C13 Ru1 C11 63.66(5) . . ?
C13 Ru1 C14 38.01(5) . . ?
C13 Ru1 H1A 117.1(6) . . ?
C13 Ru1 H1B 161.9(6) . . ?
C13 Ru1 P1 108.16(3) . . ?
C14 Ru1 H1A 155.0(6) . . ?
C14 Ru1 H1B 130.1(6) . . ?
C14 Ru1 P1 100.63(3) . . ?
H1A Ru1 H1B 73.1(8) . . ?
P1 Ru1 H1A 88.8(6) . . ?
P1 Ru1 H1B 86.1(6) . . ?

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 172.19(12) . . . . ?
B1 C1 C2 C7 -7.79(19) . . . . ?
B1 C1 C6 C5 -171.83(12) . . . . ?
B1 C1 C6 C9 6.65(18) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C1 C6 C5 4.94(18) . . . . ?
C2 C1 C6 C9 -176.58(12) . . . . ?
C2 C3 C4 C5 2.6(2) . . . . ?
C2 C3 C4 C8 -178.28(13) . . . . ?
C3 C4 C5 C6 -2.2(2) . . . . ?
C4 C5 C6 C1 -1.6(2) . . . . ?
C4 C5 C6 C9 179.88(13) . . . . ?
C6 C1 C2 C3 -4.55(19) . . . . ?
C6 C1 C2 C7 175.47(12) . . . . ?
C7 C2 C3 C4 -179.18(13) . . . . ?
C8 C4 C5 C6 178.67(13) . . . . ?
C10 C11 C12 C13 1.08(14) . . . . ?
C10 C11 C12 C17 178.44(12) . . . . ?
C10 C11 C12 Ru1 -60.65(8) . . . . ?
C11 C10 C14 C13 2.85(13) . . . . ?
C11 C10 C14 C19 -169.05(11) . . . . ?
C11 C10 C14 Ru1 63.18(8) . . . . ?
C11 C12 C13 C14 0.65(14) . . . . ?
C11 C12 C13 C18 172.66(12) . . . . ?
C11 C12 C13 Ru1 -62.15(9) . . . . ?
C12 C13 C14 C10 -2.15(13) . . . . ?
C12 C13 C14 C19 169.35(12) . . . . ?
C12 C13 C14 Ru1 -62.18(8) . . . . ?
C14 C10 C11 C12 -2.43(13) . . . . ?
C14 C10 C11 C16 169.62(11) . . . . ?
C14 C10 C11 Ru1 -63.51(8) . . . . ?
C15 C10 C11 C12 -177.04(11) . . . . ?
C15 C10 C11 C16 -5.0(2) . . . . ?
C15 C10 C11 Ru1 121.88(12) . . . . ?
C15 C10 C14 C13 177.48(11) . . . . ?
C15 C10 C14 C19 5.59(19) . . . . ?
C15 C10 C14 Ru1 -122.19(12) . . . . ?
C16 C11 C12 C13 -170.98(12) . . . . ?
C16 C11 C12 C17 6.4(2) . . . . ?
C16 C11 C12 Ru1 127.29(13) . . . . ?
C17 C12 C13 C14 -176.67(12) . . . . ?
C17 C12 C13 C18 -4.7(2) . . . . ?
C17 C12 C13 Ru1 120.53(13) . . . . ?
C18 C13 C14 C10 -173.92(12) . . . . ?
C18 C13 C14 C19 -2.4(2) . . . . ?
C18 C13 C14 Ru1 126.05(13) . . . . ?
C20 C21 C22 C23 1.7(2) . . . . ?
C21 C20 C25 C24 -0.3(2) . . . . ?
C21 C20 P1 C26 178.25(10) . . . . ?
C21 C20 P1 C32 -78.75(11) . . . . ?
C21 C20 P1 Ru1 47.32(11) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 C20 0.8(2) . . . . ?
C25 C20 C21 C22 -0.9(2) . . . . ?
C25 C20 P1 C26 4.21(13) . . . . ?
C25 C20 P1 C32 107.20(12) . . . . ?
C25 C20 P1 Ru1 -126.72(11) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C26 C31 C30 0.8(2) . . . . ?
C27 C26 P1 C20 -118.84(11) . . . . ?
C27 C26 P1 C32 134.40(11) . . . . ?
C27 C26 P1 Ru1 5.76(13) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C26 -0.4(2) . . . . ?
C31 C26 C27 C28 -0.6(2) . . . . ?
C31 C26 P1 C20 63.27(12) . . . . ?
C31 C26 P1 C32 -43.49(12) . . . . ?
C31 C26 P1 Ru1 -172.12(9) . . . . ?
C32 C33 C34 C35 -0.3(2) . . . . ?
C33 C32 C37 C36 -2.19(19) . . . . ?
C33 C32 P1 C20 -160.59(10) . . . . ?
C33 C32 P1 C26 -53.78(11) . . . . ?
C33 C32 P1 Ru1 77.42(10) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C34 C35 C36 C37 0.7(2) . . . . ?
C35 C36 C37 C32 1.0(2) . . . . ?
C37 C32 C33 C34 1.86(19) . . . . ?
C37 C32 P1 C20 25.16(12) . . . . ?
C37 C32 P1 C26 131.97(11) . . . . ?
C37 C32 P1 Ru1 -96.82(11) . . . . ?
P1 C20 C21 C22 -175.35(11) . . . . ?
P1 C20 C25 C24 173.67(12) . . . . ?
P1 C26 C27 C28 -178.55(12) . . . . ?
P1 C26 C31 C30 178.73(11) . . . . ?
P1 C32 C33 C34 -172.71(10) . . . . ?
P1 C32 C37 C36 172.00(10) . . . . ?
Ru1 C10 C11 C12 61.08(8) . . . . ?
Ru1 C10 C11 C16 -126.87(12) . . . . ?
Ru1 C10 C14 C13 -60.33(8) . . . . ?
Ru1 C10 C14 C19 127.78(11) . . . . ?
Ru1 C11 C12 C13 61.73(9) . . . . ?
Ru1 C11 C12 C17 -120.90(13) . . . . ?
Ru1 C12 C13 C14 62.80(8) . . . . ?
Ru1 C12 C13 C18 -125.20(13) . . . . ?
Ru1 C13 C14 C10 60.03(8) . . . . ?
Ru1 C13 C14 C19 -128.47(12) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_4b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.946 Why?  
RESPONSE: A few reflections are missing, this should not significantly affect 
our model 
;
