#------------------------------------------------------------------------------
#$Date: 2022-10-01 01:55:24 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711383
loop_
_publ_author_name
'Wei, Yongliang'
'Yang, Xiaowen'
'Tian, Minghui'
'Wang, Xue'
'Wang, Tongdao'
_publ_section_title
;
 Ruthenium tris(σ-B-H) borate complexes: synthesis, structure, and
 reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03092F
_journal_year                    2022
_chemical_formula_moiety         'C24 H27 B Ru'
_chemical_formula_sum            'C24 H27 B Ru'
_chemical_formula_weight         427.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.054(7)
_cell_angle_beta                 99.367(7)
_cell_angle_gamma                104.778(8)
_cell_formula_units_Z            4
_cell_length_a                   11.932(3)
_cell_length_b                   13.828(4)
_cell_length_c                   14.862(4)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.671
_cell_measurement_theta_min      2.618
_cell_volume                     2064.0(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_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_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_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_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_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_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
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.085
_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_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0363
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7500
_reflns_number_total             10113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03092f2.cif
_cod_data_source_block           3c
_cod_database_code               7711383
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.820
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2537(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
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'
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_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_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) . . . . ?
