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#$Date: 2021-12-07 13:27:02 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565581.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_1565581
loop_
_publ_author_name
'Grishin, Ivan D.'
'Zimina, Anastasiya M.'
'Anufriev, Sergey A.'
'Knyazeva, Nadezhda A.'
'Piskunov, Alexander V.'
'Dolgushin, Fedor M.'
'Sivaev, Igor B.'
_publ_section_title
;
 Synthesis and Catalytic Properties of Novel Ruthenacarboranes Based on
 nido-[5-Me-7,8-C2B9H10]2− and nido-[5,6-Me2-7,8-C2B9H9]2−
 Dicarbollide Ligands
;
_journal_issue                   11
_journal_name_full               Catalysts
_journal_page_first              1409
_journal_paper_doi               10.3390/catal11111409
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C32 H39 B9 Cl P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C33 H41 B9 Cl3 P2 Ru'
_chemical_formula_weight         804.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.0597(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0895(3)
_cell_length_b                   18.9868(5)
_cell_length_c                   34.9643(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.21
_cell_volume                     7361.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            70362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.099
_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     938
_refine_ls_number_reflns         17778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0474
_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)+(0.0295P)²+15.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13228
_reflns_number_total             17778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            9.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565581
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.970
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'
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
Ru3A Ru 0.65279(2) 0.48203(2) 0.21139(2) 0.01487(6) Uani 1 1 d . . . . .
Cl1A Cl 0.49599(7) 0.45402(5) 0.16714(2) 0.02400(18) Uani 1 1 d . . . . .
P1A P 0.50777(8) 0.51523(5) 0.25695(2) 0.02101(18) Uani 1 1 d . . . . .
P2A P 0.64828(7) 0.36894(4) 0.23242(2) 0.01639(17) Uani 1 1 d . . . . .
C1A C 0.7679(3) 0.51061(17) 0.16251(9) 0.0188(7) Uani 1 1 d . . . . .
H1A H 0.716(3) 0.5060(19) 0.1414(11) 0.025(10) Uiso 1 1 d . . . . .
C2A C 0.7458(3) 0.57884(17) 0.18926(10) 0.0197(7) Uani 1 1 d . . . . .
H2A H 0.687(3) 0.6096(18) 0.1835(9) 0.015(9) Uiso 1 1 d . . . . .
B4A B 0.8251(3) 0.4388(2) 0.18700(10) 0.0166(7) Uani 1 1 d . . . . .
B5A B 0.9183(3) 0.4943(2) 0.15751(11) 0.0224(8) Uani 1 1 d . . . . .
H5A H 0.954(3) 0.4717(19) 0.1303(11) 0.029(10) Uiso 1 1 d . . . . .
B6A B 0.8641(4) 0.5816(2) 0.15795(12) 0.0263(9) Uani 1 1 d . . . . .
H6A H 0.856(3) 0.616(2) 0.1347(11) 0.035(11) Uiso 1 1 d . . . . .
B7A B 0.7806(3) 0.5600(2) 0.23622(11) 0.0195(8) Uani 1 1 d . . . . .
H7A H 0.740(3) 0.592(2) 0.2593(11) 0.035(11) Uiso 1 1 d . . . . .
B8A B 0.8392(3) 0.47106(19) 0.23690(10) 0.0172(7) Uani 1 1 d . . . . .
B9A B 0.9681(3) 0.4709(2) 0.20423(11) 0.0203(8) Uani 1 1 d . . . . .
H9A H 1.045469 0.434050 0.208989 0.024 Uiso 0.06 1 calc R U P A 2
C13A C 1.0792(3) 0.41877(19) 0.21001(10) 0.0222(8) Uani 0.94 1 d . . P B 1
H13A H 1.140100 0.427976 0.190337 0.033 Uiso 0.94 1 calc R U P B 1
H13B H 1.051264 0.369965 0.207878 0.033 Uiso 0.94 1 calc R U P B 1
H13C H 1.114656 0.426300 0.235373 0.033 Uiso 0.94 1 calc R U P B 1
B10A B 0.9905(4) 0.5580(2) 0.18642(12) 0.0255(9) Uani 1 1 d . . . . .
H10A H 1.082967 0.578346 0.179868 0.031 Uiso 0.88 1 calc R U P C 1
C10' C 1.110(3) 0.5967(16) 0.1848(9) 0.028(7) Uiso 0.12 1 d . . P D 2
H10C H 1.116739 0.628621 0.206727 0.042 Uiso 0.12 1 calc R U P D 2
H10D H 1.176425 0.562586 0.185516 0.042 Uiso 0.12 1 calc R U P D 2
H10E H 1.114722 0.624030 0.161028 0.042 Uiso 0.12 1 calc R U P D 2
B11A B 0.8753(4) 0.6123(2) 0.20550(12) 0.0253(9) Uani 1 1 d . . . . .
H11A H 0.885(3) 0.6687(19) 0.2123(10) 0.025(10) Uiso 1 1 d . . . . .
B12A B 0.9415(4) 0.5459(2) 0.23465(12) 0.0234(8) Uani 1 1 d . . . . .
H12A H 1.001423 0.558968 0.259456 0.028 Uiso 0.06 1 calc R U P E 2
C14A C 1.0264(3) 0.5707(2) 0.26890(11) 0.0272(8) Uani 0.94 1 d . . P F 1
H14A H 1.057147 0.618105 0.263530 0.041 Uiso 0.94 1 calc R U P F 1
H14B H 1.094236 0.537968 0.271468 0.041 Uiso 0.94 1 calc R U P F 1
H14C H 0.980099 0.571422 0.292747 0.041 Uiso 0.94 1 calc R U P F 1
C15A C 0.3682(3) 0.46317(19) 0.25700(11) 0.0272(8) Uani 1 1 d . . . . .
H15A H 0.300431 0.495663 0.262276 0.033 Uiso 1 1 calc R U . . .
H15B H 0.356220 0.444457 0.230844 0.033 Uiso 1 1 calc R U . . .
C16A C 0.3585(3) 0.4012(2) 0.28499(11) 0.0312(9) Uani 1 1 d . . . . .
H16A H 0.345464 0.420627 0.310948 0.037 Uiso 1 1 calc R U . . .
H16B H 0.285800 0.373654 0.278201 0.037 Uiso 1 1 calc R U . . .
C17A C 0.4651(3) 0.35092(19) 0.28677(10) 0.0266(8) Uani 1 1 d . . . . .
H17A H 0.441793 0.309746 0.302468 0.032 Uiso 1 1 calc R U . . .
H17D H 0.532329 0.374938 0.300116 0.032 Uiso 1 1 calc R U . . .
C18A C 0.5121(3) 0.32385(18) 0.24779(10) 0.0234(7) Uani 1 1 d . . . . .
H18A H 0.448543 0.330478 0.228216 0.028 Uiso 1 1 calc R U . . .
H18B H 0.528804 0.272762 0.249782 0.028 Uiso 1 1 calc R U . . .
C19A C 0.4534(3) 0.60154(19) 0.24080(10) 0.0274(8) Uani 1 1 d . . . . .
C20A C 0.3613(4) 0.6058(2) 0.21319(12) 0.0381(10) Uani 1 1 d . . . . .
H20A H 0.326506 0.564078 0.203054 0.046 Uiso 1 1 calc R U . . .
C21A C 0.3214(4) 0.6712(2) 0.20085(13) 0.0457(11) Uani 1 1 d . . . . .
H21A H 0.257352 0.674317 0.182877 0.055 Uiso 1 1 calc R U . . .
C22A C 0.3744(4) 0.7316(2) 0.21454(14) 0.0479(12) Uani 1 1 d . . . . .
H22A H 0.347658 0.776136 0.205519 0.057 Uiso 1 1 calc R U . . .
C23A C 0.4663(4) 0.7283(2) 0.24133(14) 0.0448(12) Uani 1 1 d . . . . .
H23A H 0.502588 0.770448 0.250441 0.054 Uiso 1 1 calc R U . . .
C24A C 0.5057(4) 0.66283(19) 0.25498(12) 0.0335(9) Uani 1 1 d . . . . .
H24A H 0.567519 0.660321 0.273760 0.040 Uiso 1 1 calc R U . . .
C25A C 0.5400(3) 0.52901(18) 0.30745(10) 0.0256(8) Uani 1 1 d . . . . .
C26A C 0.4522(4) 0.5582(2) 0.33111(11) 0.0360(9) Uani 1 1 d . . . . .
H26A H 0.377248 0.572899 0.320603 0.043 Uiso 1 1 calc R U . . .
C27A C 0.4739(4) 0.5659(2) 0.37001(12) 0.0467(12) Uani 1 1 d . . . . .
H27A H 0.413377 0.585355 0.386039 0.056 Uiso 1 1 calc R U . . .
C28A C 0.5830(4) 0.5454(2) 0.38556(12) 0.0430(11) Uani 1 1 d . . . . .
H28A H 0.597744 0.551414 0.412129 0.052 Uiso 1 1 calc R U . . .
C29A C 0.6705(4) 0.5163(2) 0.36247(10) 0.0345(9) Uani 1 1 d . . . . .
H29A H 0.745254 0.501711 0.373142 0.041 Uiso 1 1 calc R U . . .
C30A C 0.6491(4) 0.50836(18) 0.32363(10) 0.0276(8) Uani 1 1 d . . . . .
H30A H 0.709927 0.488518 0.307826 0.033 Uiso 1 1 calc R U . . .
C31A C 0.7204(3) 0.31869(17) 0.19473(9) 0.0191(7) Uani 1 1 d . . . . .
C32A C 0.8082(3) 0.35872(17) 0.17533(9) 0.0182(7) Uani 1 1 d . . . . .
C33A C 0.8798(3) 0.32304(19) 0.14846(9) 0.0231(7) Uani 1 1 d . . . . .
H33A H 0.940666 0.348092 0.135049 0.028 Uiso 1 1 calc R U . . .
C34A C 0.8631(3) 0.2518(2) 0.14114(10) 0.0300(8) Uani 1 1 d . . . . .
H34A H 0.912360 0.228719 0.122766 0.036 Uiso 1 1 calc R U . . .
C35A C 0.7753(4) 0.21410(19) 0.16043(11) 0.0318(9) Uani 1 1 d . . . . .
H35A H 0.763954 0.165496 0.155075 0.038 Uiso 1 1 calc R U . . .
C36A C 0.7040(3) 0.24718(18) 0.18757(10) 0.0254(8) Uani 1 1 d . . . . .
H36A H 0.644414 0.221332 0.201137 0.031 Uiso 1 1 calc R U . . .
C37A C 0.7557(3) 0.36157(17) 0.27115(9) 0.0178(6) Uani 1 1 d . . . . .
C38A C 0.8461(3) 0.41394(17) 0.27029(9) 0.0170(6) Uani 1 1 d . . . . .
C39A C 0.9350(3) 0.40969(18) 0.29864(9) 0.0237(7) Uani 1 1 d . . . . .
H39A H 0.998351 0.443350 0.298912 0.028 Uiso 1 1 calc R U . . .
C40A C 0.9326(3) 0.3574(2) 0.32638(10) 0.0289(8) Uani 1 1 d . . . . .
H40A H 0.992920 0.356496 0.345692 0.035 Uiso 1 1 calc R U . . .
C41A C 0.8433(4) 0.3066(2) 0.32615(10) 0.0313(9) Uani 1 1 d . . . . .
H41A H 0.842737 0.270660 0.345044 0.038 Uiso 1 1 calc R U . . .
C42A C 0.7551(3) 0.30847(18) 0.29834(9) 0.0234(7) Uani 1 1 d . . . . .
H42A H 0.694091 0.273385 0.297829 0.028 Uiso 1 1 calc R U . . .
Ru3B Ru 0.68679(3) 0.20756(2) 0.52465(2) 0.02946(8) Uani 1 1 d . . . . .
Cl1B Cl 0.53945(8) 0.14075(7) 0.55877(3) 0.0455(3) Uani 1 1 d . . . . .
P1B P 0.84240(8) 0.15762(5) 0.56160(2) 0.02238(19) Uani 1 1 d . . . . .
P2B P 0.69206(8) 0.11794(5) 0.48188(2) 0.0238(2) Uani 1 1 d . . . . .
C1B C 0.5534(5) 0.2933(3) 0.51828(12) 0.0525(15) Uani 1 1 d . . . . .
H1B H 0.488(4) 0.277(2) 0.5319(13) 0.051(15) Uiso 1 1 d . . . . .
C2B C 0.6700(5) 0.3217(3) 0.54113(13) 0.0543(15) Uani 1 1 d . . . . .
H2B H 0.661(4) 0.315(2) 0.5665(13) 0.045(13) Uiso 1 1 d . . . . .
B4B B 0.5889(4) 0.2549(3) 0.47479(12) 0.0409(13) Uani 1 1 d . . . . .
B5B B 0.5307(6) 0.3434(4) 0.47840(15) 0.060(2) Uani 1 1 d . . . . .
H5B H 0.443(4) 0.348(2) 0.4669(12) 0.047(13) Uiso 1 1 d . . . . .
B6B B 0.5784(7) 0.3830(4) 0.52092(17) 0.072(2) Uani 1 1 d . . . . .
H6B H 0.525(4) 0.410(3) 0.5389(14) 0.064(15) Uiso 1 1 d . . . . .
B7B B 0.8007(5) 0.3033(3) 0.51701(13) 0.0392(12) Uani 1 1 d . . . . .
H7B H 0.884(3) 0.301(2) 0.5334(11) 0.034(11) Uiso 1 1 d . . . . .
B8B B 0.7561(4) 0.2634(2) 0.47204(12) 0.0310(10) Uani 1 1 d . . . . .
B9B B 0.6558(5) 0.3271(3) 0.44878(14) 0.0430(13) Uani 1 1 d . . . . .
C13B C 0.6440(4) 0.3306(2) 0.40341(11) 0.0441(11) Uani 1 1 d . . . G 1
H13D H 0.569964 0.355718 0.396508 0.066 Uiso 1 1 calc R U . G 1
H13E H 0.641152 0.282688 0.393006 0.066 Uiso 1 1 calc R U . G 1
H13F H 0.713791 0.355518 0.392812 0.066 Uiso 1 1 calc R U . G 1
B10B B 0.6479(6) 0.4045(3) 0.47753(16) 0.063(2) Uani 1 1 d . . . . .
H10B H 0.637427 0.457849 0.464290 0.075 Uiso 1 1 calc R U . . .
B11B B 0.7350(7) 0.3895(3) 0.51952(16) 0.0581(17) Uani 1 1 d . . . . .
H11B H 0.780(5) 0.428(3) 0.5376(16) 0.079(18) Uiso 1 1 d . . . . .
B12B B 0.7886(6) 0.3575(3) 0.47448(14) 0.0468(14) Uani 1 1 d . . . . .
C14B C 0.9041(5) 0.3931(2) 0.45607(14) 0.0585(14) Uani 1 1 d . . . H 1
H14D H 0.920454 0.437951 0.468911 0.088 Uiso 1 1 calc R U . H 1
H14E H 0.889705 0.401505 0.428800 0.088 Uiso 1 1 calc R U . H 1
H14F H 0.973694 0.361715 0.459134 0.088 Uiso 1 1 calc R U . H 1
C15B C 0.8159(3) 0.0665(2) 0.57696(9) 0.0246(8) Uani 1 1 d . . . . .
H15C H 0.849427 0.060762 0.603032 0.029 Uiso 1 1 calc R U . . .
H15D H 0.727718 0.058943 0.578690 0.029 Uiso 1 1 calc R U . . .
C16B C 0.8690(3) 0.0087(2) 0.55151(10) 0.0243(7) Uani 1 1 d . . . . .
H16C H 0.956966 0.006834 0.556228 0.029 Uiso 1 1 calc R U . . .
H16D H 0.834920 -0.036967 0.559900 0.029 Uiso 1 1 calc R U . . .
C17B C 0.8492(3) 0.0151(2) 0.50851(9) 0.0230(7) Uani 1 1 d . . . . .
H17B H 0.879443 -0.028391 0.496185 0.028 Uiso 1 1 calc R U . . .
H17C H 0.898731 0.054749 0.498961 0.028 Uiso 1 1 calc R U . . .
C18B C 0.7172(3) 0.0270(2) 0.49554(10) 0.0254(8) Uani 1 1 d . . . . .
H18C H 0.661894 0.014379 0.516672 0.030 Uiso 1 1 calc R U . . .
H18D H 0.698985 -0.004087 0.473552 0.030 Uiso 1 1 calc R U . . .
C19B C 0.8339(3) 0.2077(2) 0.60629(9) 0.0244(7) Uani 1 1 d . . . . .
C20B C 0.7382(3) 0.1959(2) 0.63144(10) 0.0308(9) Uani 1 1 d . . . . .
H20B H 0.682223 0.159126 0.626459 0.037 Uiso 1 1 calc R U . . .
C21B C 0.7245(4) 0.2379(2) 0.66371(11) 0.0385(10) Uani 1 1 d . . . . .
H21B H 0.658693 0.230122 0.680564 0.046 Uiso 1 1 calc R U . . .
C22B C 0.8065(4) 0.2907(2) 0.67132(11) 0.0375(10) Uani 1 1 d . . . . .
H22B H 0.797316 0.319082 0.693514 0.045 Uiso 1 1 calc R U . . .
C23B C 0.9018(4) 0.3025(2) 0.64672(11) 0.0363(9) Uani 1 1 d . . . . .
H23B H 0.958144 0.338938 0.652088 0.044 Uiso 1 1 calc R U . . .
C24B C 0.9156(3) 0.2614(2) 0.61425(11) 0.0319(9) Uani 1 1 d . . . . .
H24B H 0.981032 0.269978 0.597357 0.038 Uiso 1 1 calc R U . . .
C25B C 1.0012(3) 0.15935(18) 0.54822(9) 0.0210(7) Uani 1 1 d . . . . .
C26B C 1.0896(3) 0.13647(19) 0.57370(10) 0.0242(7) Uani 1 1 d . . . . .
H26B H 1.067491 0.121684 0.598678 0.029 Uiso 1 1 calc R U . . .
C27B C 1.2096(3) 0.1352(2) 0.56278(10) 0.0267(8) Uani 1 1 d . . . . .
H27B H 1.269611 0.119500 0.580200 0.032 Uiso 1 1 calc R U . . .
C28B C 1.2418(3) 0.1570(2) 0.52618(11) 0.0308(9) Uani 1 1 d . . . . .
H28B H 1.324204 0.156272 0.518758 0.037 Uiso 1 1 calc R U . . .
C29B C 1.1555(3) 0.1796(2) 0.50061(10) 0.0279(8) Uani 1 1 d . . . . .
H29B H 1.177836 0.193648 0.475519 0.034 Uiso 1 1 calc R U . . .
C30B C 1.0349(3) 0.18160(18) 0.51195(9) 0.0220(7) Uani 1 1 d . . . . .
H30B H 0.975336 0.198380 0.494678 0.026 Uiso 1 1 calc R U . . .
C31B C 0.5516(3) 0.1261(2) 0.45568(9) 0.0307(9) Uani 1 1 d . . . . .
C32B C 0.5121(3) 0.1964(2) 0.45357(10) 0.0353(10) Uani 1 1 d . . . . .
C33B C 0.4111(4) 0.2094(3) 0.43057(11) 0.0433(12) Uani 1 1 d . . . . .
H33B H 0.382115 0.256253 0.427987 0.052 Uiso 1 1 calc R U . . .
C34B C 0.3529(3) 0.1557(3) 0.41166(11) 0.0463(13) Uani 1 1 d . . . . .
H34B H 0.283889 0.166013 0.396527 0.056 Uiso 1 1 calc R U . . .
C35B C 0.3932(3) 0.0868(3) 0.41432(11) 0.0431(12) Uani 1 1 d . . . . .
H35B H 0.352455 0.050276 0.401008 0.052 Uiso 1 1 calc R U . . .
C36B C 0.4932(3) 0.0716(3) 0.43645(10) 0.0363(10) Uani 1 1 d . . . . .
H36B H 0.521699 0.024577 0.438520 0.044 Uiso 1 1 calc R U . . .
C37B C 0.8038(3) 0.13980(19) 0.44611(9) 0.0207(7) Uani 1 1 d . . . . .
C38B C 0.8283(3) 0.21212(19) 0.44373(9) 0.0233(7) Uani 1 1 d . . . . .
C39B C 0.9119(3) 0.2333(2) 0.41616(9) 0.0262(8) Uani 1 1 d . . . . .
H39B H 0.928891 0.282043 0.413143 0.031 Uiso 1 1 calc R U . . .
C40B C 0.9708(3) 0.1847(2) 0.39305(9) 0.0249(8) Uani 1 1 d . . . . .
H40B H 1.029009 0.200562 0.375081 0.030 Uiso 1 1 calc R U . . .
C41B C 0.9456(3) 0.11378(19) 0.39594(9) 0.0222(7) Uani 1 1 d . . . . .
H41B H 0.986084 0.080824 0.380030 0.027 Uiso 1 1 calc R U . . .
C42B C 0.8604(3) 0.09093(19) 0.42237(9) 0.0211(7) Uani 1 1 d . . . . .
H42B H 0.840945 0.042327 0.424229 0.025 Uiso 1 1 calc R U . . .
Cl1S Cl 0.15581(13) 0.49593(7) 0.37116(5) 0.0693(4) Uani 1 1 d . . . . .
Cl2S Cl 0.21706(15) 0.35341(8) 0.39210(5) 0.0828(5) Uani 1 1 d . . . . .
C1S C 0.2214(6) 0.4419(3) 0.40582(18) 0.0791(19) Uani 1 1 d . . . . .
H1SA H 0.177820 0.447682 0.430318 0.095 Uiso 1 1 calc R U . . .
H1SB H 0.306193 0.456312 0.409890 0.095 Uiso 1 1 calc R U . . .
Cl3S Cl 0.0769(2) 0.41296(12) 0.57866(7) 0.0633(6) Uani 0.6 1 d . . P I 1
Cl4S Cl 0.2506(3) 0.37355(16) 0.51845(9) 0.0851(8) Uani 0.6 1 d . . P I 1
C2S C 0.1521(12) 0.3510(7) 0.5549(4) 0.095(4) Uiso 0.6 1 d . . P I 1
H2SA H 0.091532 0.318430 0.543892 0.115 Uiso 0.6 1 calc R U P I 1
H2SB H 0.198716 0.323670 0.573997 0.115 Uiso 0.6 1 calc R U P I 1
Cl5S Cl 0.2192(3) 0.32382(17) 0.56354(10) 0.0546(8) Uani 0.4 1 d . . P J 2
Cl6S Cl 0.2135(4) 0.4342(2) 0.50817(12) 0.0774(11) Uani 0.4 1 d . . P J 2
C3S C 0.1607(16) 0.3508(9) 0.5205(5) 0.077(4) Uiso 0.4 1 d . . P J 2
H3SA H 0.071611 0.351729 0.522063 0.093 Uiso 0.4 1 calc R U P J 2
H3SB H 0.183661 0.316673 0.500330 0.093 Uiso 0.4 1 calc R U P J 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1A Ru3A B7A 76.66(13) . . ?
C1A Ru3A C2A 42.61(12) . . ?
B7A Ru3A C2A 45.36(13) . . ?
C1A Ru3A B4A 45.73(12) . . ?
B7A Ru3A B4A 81.34(14) . . ?
C2A Ru3A B4A 77.12(13) . . ?
C1A Ru3A B8A 78.36(13) . . ?
B7A Ru3A B8A 47.58(13) . . ?
C2A Ru3A B8A 77.95(13) . . ?
B4A Ru3A B8A 48.60(13) . . ?
C1A Ru3A P2A 119.83(9) . . ?
B7A Ru3A P2A 121.14(10) . . ?
C2A Ru3A P2A 153.65(9) . . ?
B4A Ru3A P2A 78.27(10) . . ?
B8A Ru3A P2A 78.78(10) . . ?
C1A Ru3A P1A 149.02(9) . . ?
B7A Ru3A P1A 89.61(10) . . ?
C2A Ru3A P1A 109.20(9) . . ?
B4A Ru3A P1A 159.57(9) . . ?
B8A Ru3A P1A 112.54(9) . . ?
P2A Ru3A P1A 91.08(3) . . ?
C1A Ru3A Cl1A 88.53(9) . . ?
B7A Ru3A Cl1A 149.84(10) . . ?
C2A Ru3A Cl1A 107.07(9) . . ?
B4A Ru3A Cl1A 106.96(9) . . ?
B8A Ru3A Cl1A 154.27(9) . . ?
P2A Ru3A Cl1A 89.02(3) . . ?
P1A Ru3A Cl1A 90.04(3) . . ?
C25A P1A C19A 103.56(17) . . ?
C25A P1A C15A 103.97(17) . . ?
C19A P1A C15A 101.80(17) . . ?
C25A P1A Ru3A 124.19(12) . . ?
C19A P1A Ru3A 104.80(11) . . ?
C15A P1A Ru3A 115.68(12) . . ?
C37A P2A C31A 102.28(14) . . ?
C37A P2A C18A 106.79(16) . . ?
C31A P2A C18A 109.54(16) . . ?
C37A P2A Ru3A 107.52(11) . . ?
C31A P2A Ru3A 104.62(11) . . ?
C18A P2A Ru3A 124.04(12) . . ?
C2A C1A B5A 110.8(3) . . ?
C2A C1A B6A 61.4(2) . . ?
B5A C1A B6A 61.9(2) . . ?
C2A C1A B4A 113.6(3) . . ?
B5A C1A B4A 63.2(2) . . ?
B6A C1A B4A 115.8(3) . . ?
C2A C1A Ru3A 70.13(17) . . ?
B5A C1A Ru3A 127.1(2) . . ?
B6A C1A Ru3A 128.5(2) . . ?
B4A C1A Ru3A 68.55(16) . . ?
C2A C1A H1A 116(2) . . ?
B5A C1A H1A 120(2) . . ?
B6A C1A H1A 112(2) . . ?
B4A C1A H1A 123(2) . . ?
Ru3A C1A H1A 103(2) . . ?
C1A C2A B11A 111.8(3) . . ?
C1A C2A B6A 62.4(2) . . ?
B11A C2A B6A 63.0(2) . . ?
C1A C2A B7A 110.5(3) . . ?
B11A C2A B7A 64.1(2) . . ?
B6A C2A B7A 116.4(3) . . ?
C1A C2A Ru3A 67.27(16) . . ?
B11A C2A Ru3A 126.1(2) . . ?
B6A C2A Ru3A 126.8(2) . . ?
B7A C2A Ru3A 66.69(16) . . ?
C1A C2A H2A 120(2) . . ?
B11A C2A H2A 117(2) . . ?
B6A C2A H2A 113(2) . . ?
B7A C2A H2A 121(2) . . ?
Ru3A C2A H2A 106(2) . . ?
C32A B4A C1A 125.8(3) . . ?
C32A B4A B5A 118.8(3) . . ?
C1A B4A B5A 57.7(2) . . ?
C32A B4A B9A 120.9(3) . . ?
C1A B4A B9A 102.8(2) . . ?
B5A B4A B9A 59.2(2) . . ?
C32A B4A B8A 124.6(3) . . ?
C1A B4A B8A 103.6(2) . . ?
B5A B4A B8A 107.3(3) . . ?
B9A B4A B8A 60.1(2) . . ?
C32A B4A Ru3A 110.3(2) . . ?
C1A B4A Ru3A 65.72(16) . . ?
B5A B4A Ru3A 119.5(2) . . ?
B9A B4A Ru3A 119.8(2) . . ?
B8A B4A Ru3A 66.02(16) . . ?
C1A B5A B6A 59.6(2) . . ?
C1A B5A B10A 105.0(3) . . ?
B6A B5A B10A 60.4(2) . . ?
C1A B5A B9A 104.7(3) . . ?
B6A B5A B9A 109.3(3) . . ?
B10A B5A B9A 60.4(2) . . ?
C1A B5A B4A 59.1(2) . . ?
B6A B5A B4A 110.4(3) . . ?
B10A B5A B4A 109.4(3) . . ?
B9A B5A B4A 60.4(2) . . ?
C1A B5A H5A 120.3(19) . . ?
B6A B5A H5A 119.3(19) . . ?
B10A B5A H5A 126.2(19) . . ?
B9A B5A H5A 125.3(19) . . ?
B4A B5A H5A 117.8(19) . . ?
C2A B6A C1A 56.1(2) . . ?
C2A B6A B5A 103.8(3) . . ?
C1A B6A B5A 58.5(2) . . ?
C2A B6A B11A 57.4(2) . . ?
C1A B6A B11A 102.3(3) . . ?
B5A B6A B11A 107.2(3) . . ?
C2A B6A B10A 103.8(3) . . ?
C1A B6A B10A 103.8(3) . . ?
B5A B6A B10A 59.9(2) . . ?
B11A B6A B10A 60.1(2) . . ?
C2A B6A H6A 117(2) . . ?
C1A B6A H6A 120(2) . . ?
B5A B6A H6A 127(2) . . ?
B11A B6A H6A 122(2) . . ?
B10A B6A H6A 131(2) . . ?
C2A B7A B11A 56.5(2) . . ?
C2A B7A B12A 102.8(3) . . ?
B11A B7A B12A 59.1(2) . . ?
C2A B7A B8A 106.6(3) . . ?
B11A B7A B8A 108.2(3) . . ?
B12A B7A B8A 60.4(2) . . ?
C2A B7A Ru3A 67.95(17) . . ?
B11A B7A Ru3A 120.4(2) . . ?
B12A B7A Ru3A 121.2(2) . . ?
B8A B7A Ru3A 67.22(16) . . ?
C2A B7A H7A 119(2) . . ?
B11A B7A H7A 112(2) . . ?
B12A B7A H7A 120(2) . . ?
B8A B7A H7A 131(2) . . ?
Ru3A B7A H7A 113(2) . . ?
C38A B8A B7A 131.4(3) . . ?
C38A B8A B12A 122.2(3) . . ?
B7A B8A B12A 59.7(2) . . ?
C38A B8A B9A 114.7(3) . . ?
B7A B8A B9A 105.9(3) . . ?
B12A B8A B9A 59.1(2) . . ?
C38A B8A B4A 117.9(3) . . ?
B7A B8A B4A 105.4(2) . . ?
B12A B8A B4A 105.6(2) . . ?
B9A B8A B4A 58.5(2) . . ?
C38A B8A Ru3A 113.3(2) . . ?
B7A B8A Ru3A 65.20(16) . . ?
B12A B8A Ru3A 118.8(2) . . ?
B9A B8A Ru3A 117.9(2) . . ?
B4A B8A Ru3A 65.38(15) . . ?
C13A B9A B5A 120.7(3) . . ?
C13A B9A B10A 120.8(3) . . ?
B5A B9A B10A 59.5(2) . . ?
C13A B9A B12A 122.9(3) . . ?
B5A B9A B12A 107.1(3) . . ?
B10A B9A B12A 59.8(2) . . ?
C13A B9A B4A 120.8(3) . . ?
B5A B9A B4A 60.4(2) . . ?
B10A B9A B4A 108.6(3) . . ?
B12A B9A B4A 108.7(3) . . ?
C13A B9A B8A 121.7(3) . . ?
B5A B9A B8A 109.3(3) . . ?
B10A B9A B8A 109.0(3) . . ?
B12A B9A B8A 60.1(2) . . ?
B4A B9A B8A 61.4(2) . . ?
B5A B9A H9A 121.9 . . ?
B10A B9A H9A 121.6 . . ?
B12A B9A H9A 122.1 . . ?
B4A B9A H9A 120.8 . . ?
B8A B9A H9A 120.5 . . ?
B9A C13A H13A 109.5 . . ?
B9A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
B9A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10' B10A B5A 134.8(12) . . ?
C10' B10A B11A 111.3(12) . . ?
B5A B10A B11A 106.7(3) . . ?
C10' B10A B6A 123.1(12) . . ?
B5A B10A B6A 59.7(2) . . ?
B11A B10A B6A 59.7(2) . . ?
C10' B10A B9A 125.7(12) . . ?
B5A B10A B9A 60.1(2) . . ?
B11A B10A B9A 107.9(3) . . ?
B6A B10A B9A 108.6(3) . . ?
C10' B10A B12A 111.4(12) . . ?
B5A B10A B12A 108.3(3) . . ?
B11A B10A B12A 60.0(2) . . ?
B6A B10A B12A 108.7(3) . . ?
B9A B10A B12A 60.6(2) . . ?
B5A B10A H10A 122.2 . . ?
B11A B10A H10A 122.5 . . ?
B6A B10A H10A 121.4 . . ?
B9A B10A H10A 121.3 . . ?
B12A B10A H10A 121.1 . . ?
B10A C10' H10C 109.5 . . ?
B10A C10' H10D 109.5 . . ?
H10C C10' H10D 109.5 . . ?
B10A C10' H10E 109.5 . . ?
H10C C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C2A B11A B6A 59.6(2) . . ?
C2A B11A B10A 105.7(3) . . ?
B6A B11A B10A 60.2(2) . . ?
C2A B11A B12A 106.2(3) . . ?
B6A B11A B12A 109.5(3) . . ?
B10A B11A B12A 60.4(2) . . ?
C2A B11A B7A 59.4(2) . . ?
B6A B11A B7A 109.8(3) . . ?
B10A B11A B7A 108.9(3) . . ?
B12A B11A B7A 60.6(2) . . ?
C2A B11A H11A 121.8(18) . . ?
B6A B11A H11A 122.0(19) . . ?
B10A B11A H11A 125.2(19) . . ?
B12A B11A H11A 121.7(19) . . ?
B7A B11A H11A 117.7(19) . . ?
C14A B12A B11A 117.6(3) . . ?
C14A B12A B10A 119.4(3) . . ?
B11A B12A B10A 59.6(2) . . ?
C14A B12A B9A 125.5(3) . . ?
B11A B12A B9A 106.8(3) . . ?
B10A B12A B9A 59.6(2) . . ?
C14A B12A B7A 121.1(3) . . ?
B11A B12A B7A 60.3(2) . . ?
B10A B12A B7A 108.1(3) . . ?
B9A B12A B7A 107.3(3) . . ?
C14A B12A B8A 124.5(3) . . ?
B11A B12A B8A 108.7(3) . . ?
B10A B12A B8A 109.4(3) . . ?
B9A B12A B8A 60.8(2) . . ?
B7A B12A B8A 59.9(2) . . ?
B11A B12A H12A 122.0 . . ?
B10A B12A H12A 121.4 . . ?
B9A B12A H12A 122.4 . . ?
B7A B12A H12A 121.9 . . ?
B8A B12A H12A 120.6 . . ?
B12A C14A H14A 109.5 . . ?
B12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
B12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A P1A 118.2(3) . . ?
C16A C15A H15A 107.8 . . ?
P1A C15A H15A 107.8 . . ?
C16A C15A H15B 107.8 . . ?
P1A C15A H15B 107.8 . . ?
H15A C15A H15B 107.1 . . ?
C17A C16A C15A 116.9(3) . . ?
C17A C16A H16A 108.1 . . ?
C15A C16A H16A 108.1 . . ?
C17A C16A H16B 108.1 . . ?
C15A C16A H16B 108.1 . . ?
H16A C16A H16B 107.3 . . ?
C16A C17A C18A 115.8(3) . . ?
C16A C17A H17A 108.3 . . ?
C18A C17A H17A 108.3 . . ?
C16A C17A H17D 108.3 . . ?
C18A C17A H17D 108.3 . . ?
H17A C17A H17D 107.4 . . ?
C17A C18A P2A 112.6(2) . . ?
C17A C18A H18A 109.1 . . ?
P2A C18A H18A 109.1 . . ?
C17A C18A H18B 109.1 . . ?
P2A C18A H18B 109.1 . . ?
H18A C18A H18B 107.8 . . ?
C24A C19A C20A 119.9(4) . . ?
C24A C19A P1A 120.1(3) . . ?
C20A C19A P1A 120.1(3) . . ?
C21A C20A C19A 119.7(4) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C22A C21A C20A 120.2(5) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 120.8(4) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A C24A 119.9(4) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A C23A 119.4(4) . . ?
C19A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C30A C25A C26A 118.6(3) . . ?
C30A C25A P1A 121.6(3) . . ?
C26A C25A P1A 119.7(3) . . ?
C27A C26A C25A 120.1(4) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C28A C27A C26A 120.5(4) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C29A C28A C27A 119.9(4) . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 119.8(4) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A C25A 121.0(3) . . ?
C29A C30A H30A 119.5 . . ?
C25A C30A H30A 119.5 . . ?
C36A C31A C32A 122.0(3) . . ?
C36A C31A P2A 125.8(3) . . ?
C32A C31A P2A 111.8(2) . . ?
C33A C32A C31A 116.9(3) . . ?
C33A C32A B4A 124.6(3) . . ?
C31A C32A B4A 118.3(3) . . ?
C34A C33A C32A 121.2(3) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C35A C34A C33A 120.4(3) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 120.1(3) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C35A C36A C31A 119.3(3) . . ?
C35A C36A H36A 120.3 . . ?
C31A C36A H36A 120.3 . . ?
C42A C37A C38A 122.0(3) . . ?
C42A C37A P2A 124.5(3) . . ?
C38A C37A P2A 113.4(2) . . ?
C39A C38A C37A 116.4(3) . . ?
C39A C38A B8A 126.2(3) . . ?
C37A C38A B8A 117.4(3) . . ?
C40A C39A C38A 121.5(3) . . ?
C40A C39A H39A 119.3 . . ?
C38A C39A H39A 119.3 . . ?
C41A C40A C39A 120.6(3) . . ?
C41A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
C42A C41A C40A 119.6(3) . . ?
C42A C41A H41A 120.2 . . ?
C40A C41A H41A 120.2 . . ?
C41A C42A C37A 119.9(3) . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C1B Ru3B B7B 76.5(2) . . ?
C1B Ru3B B4B 45.79(15) . . ?
B7B Ru3B B4B 81.6(2) . . ?
C1B Ru3B C2B 42.35(19) . . ?
B7B Ru3B C2B 44.96(19) . . ?
B4B Ru3B C2B 76.87(18) . . ?
C1B Ru3B B8B 78.46(18) . . ?
B7B Ru3B B8B 47.65(16) . . ?
B4B Ru3B B8B 48.93(17) . . ?
C2B Ru3B B8B 77.55(18) . . ?
C1B Ru3B P2B 120.28(12) . . ?
B7B Ru3B P2B 121.21(12) . . ?
B4B Ru3B P2B 78.49(13) . . ?
C2B Ru3B P2B 153.42(12) . . ?
B8B Ru3B P2B 78.82(12) . . ?
C1B Ru3B P1B 147.35(12) . . ?
B7B Ru3B P1B 88.82(12) . . ?
B4B Ru3B P1B 160.53(12) . . ?
C2B Ru3B P1B 107.95(12) . . ?
B8B Ru3B P1B 112.73(11) . . ?
P2B Ru3B P1B 92.31(3) . . ?
C1B Ru3B Cl1B 89.06(17) . . ?
B7B Ru3B Cl1B 151.71(12) . . ?
B4B Ru3B Cl1B 105.68(15) . . ?
C2B Ru3B Cl1B 109.07(15) . . ?
B8B Ru3B Cl1B 152.80(12) . . ?
P2B Ru3B Cl1B 87.07(4) . . ?
P1B Ru3B Cl1B 90.77(3) . . ?
C25B P1B C19B 105.07(16) . . ?
C25B P1B C15B 104.31(16) . . ?
C19B P1B C15B 103.37(16) . . ?
C25B P1B Ru3B 124.04(11) . . ?
C19B P1B Ru3B 102.77(11) . . ?
C15B P1B Ru3B 115.01(11) . . ?
C37B P2B C18B 107.18(16) . . ?
C37B P2B C31B 102.71(15) . . ?
C18B P2B C31B 110.24(18) . . ?
C37B P2B Ru3B 107.58(12) . . ?
C18B P2B Ru3B 123.04(12) . . ?
C31B P2B Ru3B 104.29(13) . . ?
C2B C1B B5B 109.7(5) . . ?
C2B C1B B6B 61.0(4) . . ?
B5B C1B B6B 61.2(4) . . ?
C2B C1B B4B 113.1(4) . . ?
B5B C1B B4B 63.3(3) . . ?
B6B C1B B4B 115.2(4) . . ?
C2B C1B Ru3B 70.1(2) . . ?
B5B C1B Ru3B 126.2(3) . . ?
B6B C1B Ru3B 127.8(4) . . ?
B4B C1B Ru3B 68.0(2) . . ?
C2B C1B H1B 119(3) . . ?
B5B C1B H1B 119(3) . . ?
B6B C1B H1B 115(3) . . ?
B4B C1B H1B 120(3) . . ?
Ru3B C1B H1B 103(3) . . ?
C1B C2B B11B 112.5(4) . . ?
C1B C2B B6B 62.8(4) . . ?
B11B C2B B6B 62.5(4) . . ?
C1B C2B B7B 111.5(3) . . ?
B11B C2B B7B 64.2(3) . . ?
B6B C2B B7B 116.1(4) . . ?
C1B C2B Ru3B 67.6(3) . . ?
B11B C2B Ru3B 126.5(3) . . ?
B6B C2B Ru3B 127.1(4) . . ?
B7B C2B Ru3B 66.9(2) . . ?
C1B C2B H2B 111(3) . . ?
B11B C2B H2B 127(3) . . ?
B6B C2B H2B 116(3) . . ?
B7B C2B H2B 123(3) . . ?
Ru3B C2B H2B 98(3) . . ?
C32B B4B C1B 125.8(4) . . ?
C32B B4B B5B 119.6(4) . . ?
C1B B4B B5B 57.6(3) . . ?
C32B B4B B9B 121.2(3) . . ?
C1B B4B B9B 102.5(4) . . ?
B5B B4B B9B 58.3(3) . . ?
C32B B4B B8B 124.8(3) . . ?
C1B B4B B8B 103.6(3) . . ?
B5B B4B B8B 106.1(4) . . ?
B9B B4B B8B 59.9(3) . . ?
C32B B4B Ru3B 110.1(3) . . ?
C1B B4B Ru3B 66.2(2) . . ?
B5B B4B Ru3B 119.5(3) . . ?
B9B B4B Ru3B 119.8(3) . . ?
B8B B4B Ru3B 66.03(19) . . ?
C1B B5B B10B 106.0(4) . . ?
C1B B5B B6B 60.0(3) . . ?
B10B B5B B6B 60.2(4) . . ?
C1B B5B B9B 105.5(3) . . ?
B10B B5B B9B 61.2(4) . . ?
B6B B5B B9B 109.8(5) . . ?
C1B B5B B4B 59.1(3) . . ?
B10B B5B B4B 110.6(4) . . ?
B6B B5B B4B 110.6(4) . . ?
B9B B5B B4B 60.8(3) . . ?
C1B B5B H5B 120(2) . . ?
B10B B5B H5B 128(2) . . ?
B6B B5B H5B 124(2) . . ?
B9B B5B H5B 121(2) . . ?
B4B B5B H5B 113(2) . . ?
C2B B6B C1B 56.2(3) . . ?
C2B B6B B11B 57.6(3) . . ?
C1B B6B B11B 103.2(4) . . ?
C2B B6B B5B 103.9(4) . . ?
C1B B6B B5B 58.8(4) . . ?
B11B B6B B5B 107.9(4) . . ?
C2B B6B B10B 104.9(4) . . ?
C1B B6B B10B 104.7(4) . . ?
B11B B6B B10B 61.3(4) . . ?
B5B B6B B10B 59.7(4) . . ?
C2B B6B H6B 116(3) . . ?
C1B B6B H6B 116(3) . . ?
B11B B6B H6B 125(3) . . ?
B5B B6B H6B 125(3) . . ?
B10B B6B H6B 133(3) . . ?
C2B B7B B11B 56.4(3) . . ?
C2B B7B B12B 103.1(3) . . ?
B11B B7B B12B 59.5(3) . . ?
C2B B7B B8B 106.4(4) . . ?
B11B B7B B8B 108.3(3) . . ?
B12B B7B B8B 60.4(3) . . ?
C2B B7B Ru3B 68.1(3) . . ?
B11B B7B Ru3B 120.5(4) . . ?
B12B B7B Ru3B 121.3(3) . . ?
B8B B7B Ru3B 67.0(2) . . ?
C2B B7B H7B 118(2) . . ?
B11B B7B H7B 111(2) . . ?
B12B B7B H7B 121(2) . . ?
B8B B7B H7B 132(2) . . ?
Ru3B B7B H7B 113(2) . . ?
C38B B8B B7B 130.8(3) . . ?
C38B B8B B12B 121.6(4) . . ?
B7B B8B B12B 59.8(3) . . ?
C38B B8B B9B 115.5(3) . . ?
B7B B8B B9B 105.9(3) . . ?
B12B B8B B9B 59.7(3) . . ?
C38B B8B B4B 118.4(3) . . ?
B7B B8B B4B 105.2(3) . . ?
B12B B8B B4B 106.2(3) . . ?
B9B B8B B4B 58.4(3) . . ?
C38B B8B Ru3B 112.8(3) . . ?
B7B B8B Ru3B 65.4(2) . . ?
B12B B8B Ru3B 119.3(3) . . ?
B9B B8B Ru3B 117.7(3) . . ?
B4B B8B Ru3B 65.0(2) . . ?
C13B B9B B5B 121.0(4) . . ?
C13B B9B B10B 121.5(4) . . ?
B5B B9B B10B 58.9(4) . . ?
C13B B9B B4B 120.0(4) . . ?
B5B B9B B4B 60.8(3) . . ?
B10B B9B B4B 108.8(4) . . ?
C13B B9B B12B 122.9(4) . . ?
B5B B9B B12B 107.0(4) . . ?
B10B B9B B12B 60.0(3) . . ?
B4B B9B B12B 109.0(3) . . ?
C13B B9B B8B 121.2(3) . . ?
B5B B9B B8B 109.5(4) . . ?
B10B B9B B8B 108.9(3) . . ?
B4B B9B B8B 61.7(3) . . ?
B12B B9B B8B 60.0(3) . . ?
B9B C13B H13D 109.5 . . ?
B9B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
B9B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
B5B B10B B6B 60.0(4) . . ?
B5B B10B B11B 106.4(5) . . ?
B6B B10B B11B 59.1(4) . . ?
B5B B10B B9B 59.9(3) . . ?
B6B B10B B9B 108.5(5) . . ?
B11B B10B B9B 107.8(4) . . ?
B5B B10B B12B 108.5(4) . . ?
B6B B10B B12B 108.5(4) . . ?
B11B B10B B12B 60.0(3) . . ?
B9B B10B B12B 61.0(3) . . ?
B5B B10B H10B 122.2 . . ?
B6B B10B H10B 121.6 . . ?
B11B B10B H10B 122.8 . . ?
B9B B10B H10B 121.2 . . ?
B12B B10B H10B 120.9 . . ?
C2B B11B B6B 59.9(4) . . ?
C2B B11B B10B 105.3(5) . . ?
B6B B11B B10B 59.6(4) . . ?
C2B B11B B12B 106.4(4) . . ?
B6B B11B B12B 109.4(4) . . ?
B10B B11B B12B 60.6(3) . . ?
C2B B11B B7B 59.4(3) . . ?
B6B B11B B7B 110.0(5) . . ?
B10B B11B B7B 109.0(4) . . ?
B12B B11B B7B 60.8(3) . . ?
C2B B11B H11B 117(3) . . ?
B6B B11B H11B 120(3) . . ?
B10B B11B H11B 129(3) . . ?
B12B B11B H11B 126(3) . . ?
B7B B11B H11B 117(3) . . ?
C14B B12B B11B 118.8(5) . . ?
C14B B12B B10B 120.9(4) . . ?
B11B B12B B10B 59.4(3) . . ?
C14B B12B B7B 121.0(4) . . ?
B11B B12B B7B 59.7(3) . . ?
B10B B12B B7B 107.2(4) . . ?
C14B B12B B9B 126.1(4) . . ?
B11B B12B B9B 105.8(4) . . ?
B10B B12B B9B 59.0(3) . . ?
B7B B12B B9B 106.5(4) . . ?
C14B B12B B8B 123.9(4) . . ?
B11B B12B B8B 107.9(4) . . ?
B10B B12B B8B 108.4(4) . . ?
B7B B12B B8B 59.8(3) . . ?
B9B B12B B8B 60.4(3) . . ?
B12B C14B H14D 109.5 . . ?
B12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
B12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B P1B 116.3(2) . . ?
C16B C15B H15C 108.2 . . ?
P1B C15B H15C 108.2 . . ?
C16B C15B H15D 108.2 . . ?
P1B C15B H15D 108.2 . . ?
H15C C15B H15D 107.4 . . ?
C17B C16B C15B 117.5(3) . . ?
C17B C16B H16C 107.9 . . ?
C15B C16B H16C 107.9 . . ?
C17B C16B H16D 107.9 . . ?
C15B C16B H16D 107.9 . . ?
H16C C16B H16D 107.2 . . ?
C16B C17B C18B 115.8(3) . . ?
C16B C17B H17B 108.3 . . ?
C18B C17B H17B 108.3 . . ?
C16B C17B H17C 108.3 . . ?
C18B C17B H17C 108.3 . . ?
H17B C17B H17C 107.4 . . ?
C17B C18B P2B 111.2(2) . . ?
C17B C18B H18C 109.4 . . ?
P2B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
P2B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C24B C19B C20B 119.1(3) . . ?
C24B C19B P1B 121.1(3) . . ?
C20B C19B P1B 119.6(3) . . ?
C21B C20B C19B 120.2(4) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C22B C21B C20B 120.1(4) . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.2(4) . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B C24B 120.2(4) . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B H23B 119.9 . . ?
C23B C24B C19B 120.3(4) . . ?
C23B C24B H24B 119.9 . . ?
C19B C24B H24B 119.9 . . ?
C30B C25B C26B 119.2(3) . . ?
C30B C25B P1B 120.1(3) . . ?
C26B C25B P1B 120.6(3) . . ?
C27B C26B C25B 120.3(3) . . ?
C27B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C26B C27B C28B 119.8(3) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C29B C28B C27B 120.7(3) . . ?
C29B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C28B C29B C30B 119.3(3) . . ?
C28B C29B H29B 120.4 . . ?
C30B C29B H29B 120.4 . . ?
C25B C30B C29B 120.7(3) . . ?
C25B C30B H30B 119.7 . . ?
C29B C30B H30B 119.7 . . ?
C36B C31B C32B 122.3(4) . . ?
C36B C31B P2B 125.4(3) . . ?
C32B C31B P2B 112.0(3) . . ?
C33B C32B C31B 116.5(4) . . ?
C33B C32B B4B 125.1(4) . . ?
C31B C32B B4B 118.3(3) . . ?
C34B C33B C32B 121.3(4) . . ?
C34B C33B H33B 119.3 . . ?
C32B C33B H33B 119.3 . . ?
C33B C34B C35B 121.1(4) . . ?
C33B C34B H34B 119.5 . . ?
C35B C34B H34B 119.5 . . ?
C36B C35B C34B 119.6(4) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C31B 119.2(4) . . ?
C35B C36B H36B 120.4 . . ?
C31B C36B H36B 120.4 . . ?
C42B C37B C38B 121.9(3) . . ?
C42B C37B P2B 124.6(3) . . ?
C38B C37B P2B 113.5(2) . . ?
C39B C38B C37B 116.8(3) . . ?
C39B C38B B8B 125.7(3) . . ?
C37B C38B B8B 117.5(3) . . ?
C40B C39B C38B 121.5(3) . . ?
C40B C39B H39B 119.3 . . ?
C38B C39B H39B 119.3 . . ?
C41B C40B C39B 120.7(3) . . ?
C41B C40B H40B 119.7 . . ?
C39B C40B H40B 119.7 . . ?
C40B C41B C42B 119.4(3) . . ?
C40B C41B H41B 120.3 . . ?
C42B C41B H41B 120.3 . . ?
C41B C42B C37B 119.6(3) . . ?
C41B C42B H42B 120.2 . . ?
C37B C42B H42B 120.2 . . ?
Cl1S C1S Cl2S 111.3(3) . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl3S C2S Cl4S 120.5(8) . . ?
Cl3S C2S H2SA 107.2 . . ?
Cl4S C2S H2SA 107.2 . . ?
Cl3S C2S H2SB 107.2 . . ?
Cl4S C2S H2SB 107.2 . . ?
H2SA C2S H2SB 106.8 . . ?
Cl5S C3S Cl6S 111.2(9) . . ?
Cl5S C3S H3SA 109.4 . . ?
Cl6S C3S H3SA 109.4 . . ?
Cl5S C3S H3SB 109.4 . . ?
Cl6S C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
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
Ru3A C1A 2.202(3) . ?
Ru3A B7A 2.225(4) . ?
Ru3A C2A 2.246(3) . ?
Ru3A B4A 2.249(4) . ?
Ru3A B8A 2.260(4) . ?
Ru3A P2A 2.2703(9) . ?
Ru3A P1A 2.3509(9) . ?
Ru3A Cl1A 2.3864(8) . ?
P1A C25A 1.820(4) . ?
P1A C19A 1.835(4) . ?
P1A C15A 1.836(4) . ?
P2A C37A 1.808(3) . ?
P2A C31A 1.814(3) . ?
P2A C18A 1.818(3) . ?
C1A C2A 1.616(5) . ?
C1A B5A 1.705(5) . ?
C1A B6A 1.726(5) . ?
C1A B4A 1.730(5) . ?
C1A H1A 0.94(4) . ?
C2A B11A 1.669(5) . ?
C2A B6A 1.710(5) . ?
C2A B7A 1.724(5) . ?
C2A H2A 0.90(3) . ?
B4A C32A 1.586(5) . ?
B4A B5A 1.800(5) . ?
B4A B9A 1.802(5) . ?
B4A B8A 1.855(5) . ?
B5A B6A 1.764(6) . ?
B5A B10A 1.768(6) . ?
B5A B9A 1.780(5) . ?
B5A H5A 1.11(4) . ?
B6A B11A 1.766(6) . ?
B6A B10A 1.776(6) . ?
B6A H6A 1.04(4) . ?
B7A B11A 1.801(6) . ?
B7A B12A 1.806(5) . ?
B7A B8A 1.809(5) . ?
B7A H7A 1.11(4) . ?
B8A C38A 1.595(5) . ?
B8A B12A 1.820(5) . ?
B8A B9A 1.831(5) . ?
B9A C13A 1.594(5) . ?
B9A B10A 1.784(6) . ?
B9A B12A 1.801(6) . ?
B9A H9A 1.1200 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
B10A C10' 1.52(3) . ?
B10A B11A 1.773(6) . ?
B10A B12A 1.787(6) . ?
B10A H10A 1.1200 . ?
C10' H10C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
B11A B12A 1.780(6) . ?
B11A H11A 1.10(4) . ?
B12A C14A 1.594(5) . ?
B12A H12A 1.1200 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.534(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.522(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.547(5) . ?
C17A H17A 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C24A 1.391(5) . ?
C19A C20A 1.407(6) . ?
C20A C21A 1.387(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.374(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.402(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C30A 1.391(5) . ?
C25A C26A 1.394(5) . ?
C26A C27A 1.389(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.382(6) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.378(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.386(5) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.393(5) . ?
C31A C32A 1.410(5) . ?
C32A C33A 1.405(4) . ?
C33A C34A 1.390(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.384(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C42A 1.386(4) . ?
C37A C38A 1.413(4) . ?
C38A C39A 1.399(4) . ?
C39A C40A 1.388(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.382(5) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.379(5) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
Ru3B C1B 2.211(4) . ?
Ru3B B7B 2.230(6) . ?
Ru3B B4B 2.241(4) . ?
Ru3B C2B 2.250(5) . ?
Ru3B B8B 2.259(5) . ?
Ru3B P2B 2.2662(10) . ?
Ru3B P1B 2.3540(9) . ?
Ru3B Cl1B 2.3885(11) . ?
P1B C25B 1.823(3) . ?
P1B C19B 1.831(3) . ?
P1B C15B 1.836(4) . ?
P2B C37B 1.810(3) . ?
P2B C18B 1.813(4) . ?
P2B C31B 1.813(4) . ?
C1B C2B 1.612(7) . ?
C1B B5B 1.706(7) . ?
C1B B6B 1.727(10) . ?
C1B B4B 1.732(6) . ?
C1B H1B 0.92(5) . ?
C2B B11B 1.658(9) . ?
C2B B6B 1.698(7) . ?
C2B B7B 1.713(7) . ?
C2B H2B 0.90(4) . ?
B4B C32B 1.583(7) . ?
B4B B5B 1.804(7) . ?
B4B B9B 1.804(8) . ?
B4B B8B 1.864(7) . ?
B5B B10B 1.742(11) . ?
B5B B6B 1.747(8) . ?
B5B B9B 1.759(8) . ?
B5B H5B 1.05(4) . ?
B6B B11B 1.741(10) . ?
B6B B10B 1.751(10) . ?
B6B H6B 1.01(5) . ?
B7B B11B 1.793(7) . ?
B7B B12B 1.813(7) . ?
B7B B8B 1.814(6) . ?
B7B H7B 1.09(4) . ?
B8B C38B 1.604(5) . ?
B8B B12B 1.824(7) . ?
B8B B9B 1.832(6) . ?
B9B C13B 1.593(6) . ?
B9B B10B 1.783(7) . ?
B9B B12B 1.819(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
B10B B11B 1.779(8) . ?
B10B B12B 1.801(8) . ?
B10B H10B 1.1200 . ?
B11B B12B 1.790(7) . ?
B11B H11B 1.09(5) . ?
B12B C14B 1.585(8) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.531(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.524(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.549(4) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C24B 1.392(5) . ?
C19B C20B 1.398(5) . ?
C20B C21B 1.390(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.380(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.382(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.386(5) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C30B 1.388(4) . ?
C25B C26B 1.393(5) . ?
C26B C27B 1.384(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.392(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.377(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.396(5) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.393(6) . ?
C31B C32B 1.407(6) . ?
C32B C33B 1.401(5) . ?
C33B C34B 1.376(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.385(7) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.381(5) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C42B 1.395(4) . ?
C37B C38B 1.402(5) . ?
C38B C39B 1.398(5) . ?
C39B C40B 1.389(5) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.380(5) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.392(4) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
Cl1S C1S 1.746(6) . ?
Cl2S C1S 1.747(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.665(13) . ?
Cl4S C2S 1.734(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl5S C3S 1.717(17) . ?
Cl6S C3S 1.743(17) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
