#------------------------------------------------------------------------------
#$Date: 2017-10-21 05:30:07 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/45/7044508.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_7044508
loop_
_publ_author_name
'Whited, Matthew T.'
'Zhang, Jia'
'Ma, Senjie'
'Nguyen, Binh D.'
'Janzen, Daron E.'
_publ_section_title
;
 Silylene-assisted hydride transfer to CO2 and CS2 at a [P2Si]Ru
 pincer-type complex
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03659K
_journal_year                    2017
_chemical_formula_moiety         'C56 H44 O P3 Ru S2 Si, B6 Cl6'
_chemical_formula_sum            'C56 H44 B6 Cl6 O P3 Ru S2 Si'
_chemical_formula_weight         1296.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.892(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1350(19)
_cell_length_b                   17.6566(12)
_cell_length_c                   29.6568(19)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.41
_cell_volume                     14169.5(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      122.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            102808
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         2.307
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.057
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         21672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+103.0325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15406
_reflns_number_total             21672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03659k2.cif
_cod_data_source_block           compound_7-B12Cl12
_cod_database_code               7044508
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru1 Ru 0.61726(2) 0.48207(2) 0.12430(2) 0.02016(7) Uani 1 1 d .
S1 S 0.69435(4) 0.48985(6) 0.18365(3) 0.02872(19) Uani 1 1 d .
S2 S 0.65145(4) 0.62931(6) 0.21752(4) 0.0339(2) Uani 1 1 d .
P1 P 0.64828(3) 0.57181(5) 0.07985(3) 0.02278(18) Uani 1 1 d .
P2 P 0.56615(3) 0.42758(5) 0.16984(3) 0.02071(17) Uani 1 1 d .
P3 P 0.64794(3) 0.36191(5) 0.09691(3) 0.02165(18) Uani 1 1 d .
Si1 Si 0.59313(4) 0.59367(6) 0.15361(3) 0.02213(19) Uani 1 1 d .
O1 O 0.51919(10) 0.50828(16) 0.05309(9) 0.0281(6) Uani 1 1 d .
C1 C 0.55648(13) 0.4942(2) 0.07897(12) 0.0228(7) Uani 1 1 d .
C2 C 0.69551(16) 0.5648(2) 0.21749(14) 0.0344(9) Uani 1 1 d .
H2 H 0.7260 0.5727 0.2406 0.041 Uiso 1 1 calc R
C3 C 0.58967(13) 0.6745(2) 0.11156(12) 0.0241(7) Uani 1 1 d .
C4 C 0.56936(15) 0.7459(2) 0.11325(13) 0.0293(8) Uani 1 1 d .
H4 H 0.5555 0.7582 0.1382 0.035 Uiso 1 1 calc R
C5 C 0.56918(17) 0.7993(2) 0.07904(15) 0.0356(9) Uani 1 1 d .
H5 H 0.5551 0.8477 0.0806 0.043 Uiso 1 1 calc R
C6 C 0.58930(18) 0.7827(2) 0.04260(15) 0.0379(10) Uani 1 1 d .
H6 H 0.5884 0.8193 0.0189 0.045 Uiso 1 1 calc R
C7 C 0.61085(16) 0.7127(2) 0.04075(13) 0.0308(8) Uani 1 1 d .
H7 H 0.6249 0.7014 0.0159 0.037 Uiso 1 1 calc R
C8 C 0.61194(14) 0.6588(2) 0.07514(12) 0.0251(7) Uani 1 1 d .
C9 C 0.53540(14) 0.5784(2) 0.17113(12) 0.0251(7) Uani 1 1 d .
C10 C 0.50312(15) 0.6348(2) 0.17745(14) 0.0303(8) Uani 1 1 d .
H10 H 0.5104 0.6862 0.1725 0.036 Uiso 1 1 calc R
C11 C 0.46074(15) 0.6180(2) 0.19073(14) 0.0323(8) Uani 1 1 d .
H11 H 0.4393 0.6574 0.1948 0.039 Uiso 1 1 calc R
C12 C 0.44997(15) 0.5429(2) 0.19795(14) 0.0300(8) Uani 1 1 d .
H12 H 0.4209 0.5308 0.2069 0.036 Uiso 1 1 calc R
C13 C 0.48159(14) 0.4852(2) 0.19213(13) 0.0260(7) Uani 1 1 d .
H13 H 0.4742 0.4341 0.1974 0.031 Uiso 1 1 calc R
C14 C 0.52388(14) 0.5023(2) 0.17862(12) 0.0230(7) Uani 1 1 d .
C15 C 0.71064(14) 0.6082(2) 0.10712(13) 0.0276(8) Uani 1 1 d .
C16 C 0.71791(16) 0.6794(3) 0.12815(14) 0.0338(9) Uani 1 1 d .
H16 H 0.6906 0.7124 0.1257 0.041 Uiso 1 1 calc R
C17 C 0.76569(17) 0.7022(3) 0.15295(17) 0.0428(11) Uani 1 1 d .
H17 H 0.7708 0.7507 0.1674 0.051 Uiso 1 1 calc R
C18 C 0.80571(17) 0.6536(3) 0.15633(17) 0.0469(12) Uani 1 1 d .
H18 H 0.8381 0.6693 0.1728 0.056 Uiso 1 1 calc R
C19 C 0.79836(16) 0.5833(3) 0.13596(18) 0.0426(11) Uani 1 1 d .
H19 H 0.8256 0.5501 0.1388 0.051 Uiso 1 1 calc R
C20 C 0.75081(15) 0.5602(2) 0.11101(15) 0.0331(9) Uani 1 1 d .
H20 H 0.7460 0.5116 0.0967 0.040 Uiso 1 1 calc R
C21 C 0.64738(14) 0.5489(2) 0.01959(12) 0.0258(7) Uani 1 1 d .
C22 C 0.60984(14) 0.5030(2) -0.00719(13) 0.0252(7) Uani 1 1 d .
H22 H 0.5851 0.4841 0.0062 0.030 Uiso 1 1 calc R
C23 C 0.60810(15) 0.4845(2) -0.05321(13) 0.0288(8) Uani 1 1 d .
H23 H 0.5821 0.4534 -0.0709 0.035 Uiso 1 1 calc R
C24 C 0.64335(18) 0.5107(3) -0.07331(14) 0.0388(10) Uani 1 1 d .
H24 H 0.6423 0.4970 -0.1046 0.047 Uiso 1 1 calc R
C25 C 0.6804(2) 0.5571(3) -0.04762(16) 0.0516(13) Uani 1 1 d .
H25 H 0.7047 0.5762 -0.0614 0.062 Uiso 1 1 calc R
C26 C 0.68243(18) 0.5762(3) -0.00145(15) 0.0419(11) Uani 1 1 d .
H26 H 0.7081 0.6083 0.0158 0.050 Uiso 1 1 calc R
C27 C 0.58855(14) 0.3878(2) 0.22942(12) 0.0246(7) Uani 1 1 d .
C28 C 0.62978(15) 0.4208(2) 0.26051(13) 0.0309(8) Uani 1 1 d .
H28 H 0.6466 0.4610 0.2501 0.037 Uiso 1 1 calc R
C29 C 0.64646(17) 0.3954(3) 0.30646(14) 0.0388(10) Uani 1 1 d .
H29 H 0.6747 0.4181 0.3273 0.047 Uiso 1 1 calc R
C30 C 0.62204(18) 0.3370(3) 0.32206(13) 0.0375(10) Uani 1 1 d .
H30 H 0.6335 0.3195 0.3534 0.045 Uiso 1 1 calc R
C31 C 0.58105(17) 0.3046(2) 0.29179(14) 0.0332(9) Uani 1 1 d .
H31 H 0.5640 0.2650 0.3025 0.040 Uiso 1 1 calc R
C32 C 0.56433(15) 0.3294(2) 0.24557(13) 0.0270(7) Uani 1 1 d .
H32 H 0.5362 0.3063 0.2249 0.032 Uiso 1 1 calc R
C33 C 0.52399(13) 0.3545(2) 0.13757(12) 0.0215(7) Uani 1 1 d .
C34 C 0.53786(14) 0.2782(2) 0.14082(13) 0.0250(7) Uani 1 1 d .
H34 H 0.5692 0.2639 0.1606 0.030 Uiso 1 1 calc R
C35 C 0.50648(16) 0.2234(2) 0.11552(14) 0.0317(8) Uani 1 1 d .
H35 H 0.5160 0.1716 0.1181 0.038 Uiso 1 1 calc R
C36 C 0.46103(17) 0.2448(3) 0.08650(15) 0.0377(10) Uani 1 1 d .
H36 H 0.4391 0.2075 0.0693 0.045 Uiso 1 1 calc R
C37 C 0.44764(16) 0.3193(3) 0.08243(14) 0.0354(9) Uani 1 1 d .
H37 H 0.4167 0.3334 0.0619 0.043 Uiso 1 1 calc R
C38 C 0.47845(14) 0.3747(2) 0.10779(12) 0.0267(7) Uani 1 1 d .
H38 H 0.4685 0.4263 0.1048 0.032 Uiso 1 1 calc R
C39 C 0.71066(14) 0.3698(2) 0.08996(14) 0.0264(7) Uani 1 1 d .
C40 C 0.75172(14) 0.3569(2) 0.12830(14) 0.0287(8) Uani 1 1 d .
H40 H 0.7470 0.3403 0.1572 0.034 Uiso 1 1 calc R
C41 C 0.79949(15) 0.3682(2) 0.12428(16) 0.0344(9) Uani 1 1 d .
H41 H 0.8271 0.3603 0.1507 0.041 Uiso 1 1 calc R
C42 C 0.80663(15) 0.3907(3) 0.08223(17) 0.0389(10) Uani 1 1 d .
H42 H 0.8392 0.3982 0.0797 0.047 Uiso 1 1 calc R
C43 C 0.76701(16) 0.4023(3) 0.04381(16) 0.0369(9) Uani 1 1 d .
H43 H 0.7723 0.4168 0.0147 0.044 Uiso 1 1 calc R
C44 C 0.71897(14) 0.3929(2) 0.04752(14) 0.0291(8) Uani 1 1 d .
H44 H 0.6917 0.4022 0.0211 0.035 Uiso 1 1 calc R
C45 C 0.61236(13) 0.3226(2) 0.04054(12) 0.0237(7) Uani 1 1 d .
C46 C 0.63416(15) 0.2810(2) 0.01153(14) 0.0305(8) Uani 1 1 d .
H46 H 0.6686 0.2708 0.0214 0.037 Uiso 1 1 calc R
C47 C 0.60608(16) 0.2544(2) -0.03148(14) 0.0346(9) Uani 1 1 d .
H47 H 0.6214 0.2264 -0.0510 0.041 Uiso 1 1 calc R
C48 C 0.55639(16) 0.2684(3) -0.04579(14) 0.0358(9) Uani 1 1 d .
H48 H 0.5375 0.2516 -0.0758 0.043 Uiso 1 1 calc R
C49 C 0.53345(15) 0.3067(2) -0.01703(14) 0.0314(8) Uani 1 1 d .
H49 H 0.4987 0.3143 -0.0265 0.038 Uiso 1 1 calc R
C50 C 0.56186(14) 0.3342(2) 0.02613(13) 0.0258(7) Uani 1 1 d .
H50 H 0.5463 0.3613 0.0458 0.031 Uiso 1 1 calc R
C51 C 0.65436(13) 0.2802(2) 0.13640(13) 0.0255(7) Uani 1 1 d .
C52 C 0.67083(14) 0.2906(2) 0.18475(14) 0.0298(8) Uani 1 1 d .
H52 H 0.6792 0.3401 0.1969 0.036 Uiso 1 1 calc R
C53 C 0.67532(17) 0.2300(3) 0.21572(16) 0.0388(10) Uani 1 1 d .
H53 H 0.6873 0.2380 0.2486 0.047 Uiso 1 1 calc R
C54 C 0.66218(17) 0.1584(3) 0.19832(18) 0.0416(11) Uani 1 1 d .
H54 H 0.6646 0.1168 0.2192 0.050 Uiso 1 1 calc R
C55 C 0.64574(18) 0.1475(3) 0.15123(18) 0.0422(11) Uani 1 1 d .
H55 H 0.6368 0.0979 0.1396 0.051 Uiso 1 1 calc R
C56 C 0.64170(16) 0.2068(2) 0.11972(16) 0.0341(9) Uani 1 1 d .
H56 H 0.6304 0.1976 0.0870 0.041 Uiso 1 1 calc R
Cl1 Cl 1.12856(4) 0.46771(6) 0.27521(4) 0.0343(2) Uani 1 1 d .
Cl2 Cl 1.05075(4) 0.46672(7) 0.15509(3) 0.0370(2) Uani 1 1 d .
Cl3 Cl 1.05802(4) 0.29877(6) 0.23199(4) 0.0400(2) Uani 1 1 d .
Cl4 Cl 1.06193(4) 0.36008(6) 0.34800(4) 0.0381(2) Uani 1 1 d .
Cl5 Cl 1.06362(4) 0.57058(6) 0.34792(4) 0.0368(2) Uani 1 1 d .
Cl6 Cl 1.05526(4) 0.63412(6) 0.22950(4) 0.0360(2) Uani 1 1 d .
B1 B 1.06272(16) 0.4665(2) 0.26304(14) 0.0250(8) Uani 1 1 d .
B2 B 1.02481(16) 0.4663(2) 0.20383(15) 0.0265(8) Uani 1 1 d .
B3 B 1.02762(16) 0.3846(2) 0.23996(15) 0.0268(8) Uani 1 1 d .
B4 B 1.03054(17) 0.4155(2) 0.29783(15) 0.0276(9) Uani 1 1 d .
B5 B 1.03066(16) 0.5163(2) 0.29802(15) 0.0271(8) Uani 1 1 d .
B6 B 1.02659(16) 0.5478(2) 0.23976(15) 0.0247(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
S1 Ru1 P2 99.75(3) . .
S1 Ru1 P3 87.92(3) . .
P1 Ru1 S1 88.46(3) . .
P1 Ru1 P2 159.70(3) . .
P1 Ru1 P3 99.97(3) . .
P2 Ru1 P3 98.85(3) . .
Si1 Ru1 S1 88.57(4) . .
Si1 Ru1 P1 80.30(4) . .
Si1 Ru1 P2 81.37(3) . .
Si1 Ru1 P3 176.48(3) . .
C1 Ru1 S1 170.09(11) . .
C1 Ru1 P1 85.84(11) . .
C1 Ru1 P2 83.17(11) . .
C1 Ru1 P3 101.04(11) . .
C1 Ru1 Si1 82.48(11) . .
C2 S1 Ru1 110.78(16) . .
C2 S2 Si1 100.32(14) . .
C8 P1 Ru1 108.66(13) . .
C8 P1 C15 100.77(18) . .
C15 P1 Ru1 116.18(12) . .
C21 P1 Ru1 119.11(13) . .
C21 P1 C8 104.71(17) . .
C21 P1 C15 105.33(18) . .
C14 P2 Ru1 107.37(12) . .
C14 P2 C27 101.64(16) . .
C27 P2 Ru1 125.82(13) . .
C33 P2 Ru1 112.69(11) . .
C33 P2 C14 103.15(16) . .
C33 P2 C27 103.57(17) . .
C39 P3 Ru1 113.50(12) . .
C45 P3 Ru1 117.72(12) . .
C45 P3 C39 103.16(17) . .
C45 P3 C51 102.59(17) . .
C51 P3 Ru1 116.14(13) . .
C51 P3 C39 101.62(17) . .
S2 Si1 Ru1 109.51(5) . .
C3 Si1 Ru1 111.25(13) . .
C3 Si1 S2 103.99(11) . .
C9 Si1 Ru1 110.39(12) . .
C9 Si1 S2 107.43(12) . .
C9 Si1 C3 113.94(17) . .
O1 C1 Ru1 173.5(3) . .
S1 C2 S2 130.5(3) . .
S1 C2 H2 114.8 . .
S2 C2 H2 114.8 . .
C4 C3 Si1 127.7(3) . .
C4 C3 C8 118.5(3) . .
C8 C3 Si1 113.8(3) . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(4) . .
C6 C5 H5 119.7 . .
C5 C6 H6 120.1 . .
C5 C6 C7 119.8(4) . .
C7 C6 H6 120.1 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.3(4) . .
C8 C7 H7 119.9 . .
C3 C8 P1 117.4(3) . .
C7 C8 P1 122.1(3) . .
C7 C8 C3 120.0(4) . .
C10 C9 Si1 125.9(3) . .
C10 C9 C14 118.1(4) . .
C14 C9 Si1 116.0(3) . .
C9 C10 H10 119.1 . .
C11 C10 C9 121.8(4) . .
C11 C10 H10 119.1 . .
C10 C11 H11 120.4 . .
C10 C11 C12 119.3(4) . .
C12 C11 H11 120.4 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.3(4) . .
C13 C12 H12 119.9 . .
C12 C13 H13 119.9 . .
C14 C13 C12 120.2(4) . .
C14 C13 H13 119.9 . .
C9 C14 P2 118.3(3) . .
C13 C14 P2 121.5(3) . .
C13 C14 C9 120.2(3) . .
C16 C15 P1 121.2(3) . .
C20 C15 P1 118.7(3) . .
C20 C15 C16 119.7(4) . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.7(4) . .
C17 C16 H16 120.1 . .
C16 C17 H17 120.0 . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.0 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.2(4) . .
C19 C18 H18 119.9 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(4) . .
C20 C19 H19 119.9 . .
C15 C20 C19 120.2(4) . .
C15 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 P1 119.5(3) . .
C26 C21 P1 122.7(3) . .
C26 C21 C22 117.8(4) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.9(4) . .
C23 C22 H22 119.6 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(4) . .
C24 C23 H23 119.6 . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.2(4) . .
C25 C24 H24 120.4 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.5(4) . .
C26 C25 H25 119.8 . .
C21 C26 C25 120.8(4) . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 P2 118.5(3) . .
C32 C27 P2 122.7(3) . .
C32 C27 C28 118.6(3) . .
C27 C28 H28 119.7 . .
C29 C28 C27 120.6(4) . .
C29 C28 H28 119.7 . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.1(4) . .
C30 C29 H29 119.9 . .
C29 C30 H30 120.2 . .
C31 C30 C29 119.6(4) . .
C31 C30 H30 120.2 . .
C30 C31 H31 119.7 . .
C30 C31 C32 120.5(4) . .
C32 C31 H31 119.7 . .
C27 C32 C31 120.5(4) . .
C27 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 P2 120.9(3) . .
C38 C33 P2 120.2(3) . .
C38 C33 C34 118.8(3) . .
C33 C34 H34 119.6 . .
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C34 C35 H35 120.4 . .
C36 C35 C34 119.2(4) . .
C36 C35 H35 120.4 . .
C35 C36 H36 119.8 . .
C37 C36 C35 120.3(4) . .
C37 C36 H36 119.8 . .
C36 C37 H37 119.5 . .
C36 C37 C38 121.1(4) . .
C38 C37 H37 119.5 . .
C33 C38 H38 120.2 . .
C37 C38 C33 119.7(4) . .
C37 C38 H38 120.2 . .
C40 C39 P3 120.1(3) . .
C40 C39 C44 118.2(4) . .
C44 C39 P3 121.6(3) . .
C39 C40 H40 119.8 . .
C41 C40 C39 120.5(4) . .
C41 C40 H40 119.8 . .
C40 C41 H41 119.9 . .
C42 C41 C40 120.1(4) . .
C42 C41 H41 119.9 . .
C41 C42 H42 119.7 . .
C43 C42 C41 120.6(4) . .
C43 C42 H42 119.7 . .
C42 C43 H43 120.0 . .
C42 C43 C44 120.0(4) . .
C44 C43 H43 120.0 . .
C39 C44 H44 119.7 . .
C43 C44 C39 120.6(4) . .
C43 C44 H44 119.7 . .
C46 C45 P3 122.6(3) . .
C50 C45 P3 118.9(3) . .
C50 C45 C46 118.4(3) . .
C45 C46 H46 119.7 . .
C47 C46 C45 120.7(4) . .
C47 C46 H46 119.7 . .
C46 C47 H47 120.0 . .
C48 C47 C46 120.1(4) . .
C48 C47 H47 120.0 . .
C47 C48 H48 119.7 . .
C47 C48 C49 120.6(4) . .
C49 C48 H48 119.7 . .
C48 C49 H49 120.3 . .
C48 C49 C50 119.3(4) . .
C50 C49 H49 120.3 . .
C45 C50 C49 120.9(4) . .
C45 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C52 C51 P3 120.0(3) . .
C52 C51 C56 117.8(4) . .
C56 C51 P3 122.1(3) . .
C51 C52 H52 119.2 . .
C53 C52 C51 121.5(4) . .
C53 C52 H52 119.2 . .
C52 C53 H53 120.3 . .
C54 C53 C52 119.4(4) . .
C54 C53 H53 120.3 . .
C53 C54 H54 120.1 . .
C55 C54 C53 119.7(4) . .
C55 C54 H54 120.1 . .
C54 C55 H55 119.1 . .
C54 C55 C56 121.8(4) . .
C56 C55 H55 119.1 . .
C51 C56 H56 120.1 . .
C55 C56 C51 119.7(4) . .
C55 C56 H56 120.1 . .
Cl1 B1 B2 120.3(3) . .
Cl1 B1 B4 123.3(3) . .
B2 B1 B4 107.7(3) . .
B3 B1 Cl1 121.5(3) . .
B3 B1 B2 60.1(2) . .
B3 B1 B4 59.8(2) . .
B3 B1 B5 108.0(3) . .
B3 B1 B6 107.9(3) . .
B5 B1 Cl1 122.6(3) . .
B5 B1 B2 108.2(3) . .
B5 B1 B4 59.7(2) . .
B5 B1 B6 60.2(2) . .
B6 B1 Cl1 121.2(3) . .
B6 B1 B2 59.9(2) . .
B6 B1 B4 107.7(3) . .
B1 B2 Cl2 121.9(3) . .
B3 B2 Cl2 121.8(3) . .
B3 B2 B1 59.8(2) . .
B3 B2 B4 60.4(2) . 2_755
B4 B2 Cl2 121.7(3) 2_755 .
B4 B2 B1 108.0(3) 2_755 .
B5 B2 Cl2 121.4(3) 2_755 .
B5 B2 B1 108.1(3) 2_755 .
B5 B2 B3 108.3(3) 2_755 .
B5 B2 B4 59.9(3) 2_755 2_755
B5 B2 B6 60.0(2) 2_755 .
B6 B2 Cl2 121.9(3) . .
B6 B2 B1 60.0(2) . .
B6 B2 B3 107.7(3) . .
B6 B2 B4 107.7(3) . 2_755
Cl3 B3 B3 121.91(16) . 2_755
Cl3 B3 B4 124.2(3) . 2_755
B1 B3 Cl3 120.3(3) . .
B1 B3 B2 60.2(2) . .
B1 B3 B3 108.0(3) . 2_755
B1 B3 B4 60.4(2) . .
B1 B3 B4 107.9(3) . 2_755
B2 B3 Cl3 123.4(3) . .
B2 B3 B3 107.2(3) . 2_755
B2 B3 B4 59.8(2) . 2_755
B4 B3 Cl3 119.3(3) . .
B4 B3 B2 108.3(3) . .
B4 B3 B3 59.2(3) 2_755 2_755
B4 B3 B3 60.0(3) . 2_755
B4 B3 B4 107.6(3) . 2_755
B1 B4 Cl4 122.6(3) . .
B1 B4 B3 108.1(3) . 2_755
B2 B4 Cl4 121.5(3) 2_755 .
B2 B4 B1 107.8(3) 2_755 .
B2 B4 B3 59.8(2) 2_755 2_755
B3 B4 Cl4 120.9(3) . .
B3 B4 Cl4 120.6(3) 2_755 .
B3 B4 B1 59.8(2) . .
B3 B4 B2 108.5(3) . 2_755
B3 B4 B3 60.8(3) . 2_755
B5 B4 Cl4 122.8(3) . .
B5 B4 B1 59.8(2) . .
B5 B4 B2 59.9(2) . 2_755
B5 B4 B3 107.8(3) . 2_755
B5 B4 B3 108.0(3) . .
B1 B5 Cl5 120.9(3) . .
B1 B5 B6 60.0(2) . .
B2 B5 Cl5 122.8(3) 2_755 .
B2 B5 B1 108.5(3) 2_755 .
B2 B5 B6 107.5(3) 2_755 .
B2 B5 B6 60.1(2) 2_755 2_755
B4 B5 Cl5 122.5(3) . .
B4 B5 B1 60.4(3) . .
B4 B5 B2 60.2(3) . 2_755
B4 B5 B6 108.0(3) . .
B4 B5 B6 108.1(3) . 2_755
B6 B5 Cl5 121.7(3) 2_755 .
B6 B5 Cl5 120.8(3) . .
B6 B5 B1 107.6(3) 2_755 .
B6 B5 B6 59.2(3) 2_755 .
B1 B6 Cl6 121.0(3) . .
B1 B6 B5 59.8(2) . .
B2 B6 Cl6 121.8(3) . .
B2 B6 B1 60.1(2) . .
B2 B6 B5 108.0(3) . .
B5 B6 Cl6 121.1(3) . .
B5 B6 Cl6 122.1(3) 2_755 .
B5 B6 B1 108.3(3) 2_755 .
B5 B6 B2 59.9(2) 2_755 .
B5 B6 B5 108.5(3) 2_755 .
B6 B6 Cl6 121.56(14) 2_755 .
B6 B6 B1 108.3(3) 2_755 .
B6 B6 B2 108.6(3) 2_755 .
B6 B6 B5 60.2(3) 2_755 .
B6 B6 B5 60.6(3) 2_755 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 S1 2.3939(10) .
Ru1 P1 2.3749(10) .
Ru1 P2 2.4250(10) .
Ru1 P3 2.5080(10) .
Ru1 Si1 2.3285(11) .
Ru1 C1 1.876(4) .
S1 C2 1.656(4) .
S2 Si1 2.2310(13) .
S2 C2 1.683(5) .
P1 C8 1.829(4) .
P1 C15 1.835(4) .
P1 C21 1.826(4) .
P2 C14 1.842(4) .
P2 C27 1.845(4) .
P2 C33 1.834(4) .
P3 C39 1.837(4) .
P3 C45 1.834(4) .
P3 C51 1.835(4) .
Si1 C3 1.880(4) .
Si1 C9 1.856(4) .
O1 C1 1.145(4) .
C2 H2 0.9500 .
C3 C4 1.391(5) .
C3 C8 1.417(5) .
C4 H4 0.9500 .
C4 C5 1.383(6) .
C5 H5 0.9500 .
C5 C6 1.382(7) .
C6 H6 0.9500 .
C6 C7 1.385(6) .
C7 H7 0.9500 .
C7 C8 1.389(5) .
C9 C10 1.395(5) .
C9 C14 1.413(5) .
C10 H10 0.9500 .
C10 C11 1.386(6) .
C11 H11 0.9500 .
C11 C12 1.390(6) .
C12 H12 0.9500 .
C12 C13 1.393(5) .
C13 H13 0.9500 .
C13 C14 1.389(5) .
C15 C16 1.394(6) .
C15 C20 1.392(6) .
C16 H16 0.9500 .
C16 C17 1.403(6) .
C17 H17 0.9500 .
C17 C18 1.397(7) .
C18 H18 0.9500 .
C18 C19 1.372(7) .
C19 H19 0.9500 .
C19 C20 1.401(5) .
C20 H20 0.9500 .
C21 C22 1.394(5) .
C21 C26 1.390(6) .
C22 H22 0.9500 .
C22 C23 1.391(5) .
C23 H23 0.9500 .
C23 C24 1.370(6) .
C24 H24 0.9500 .
C24 C25 1.380(7) .
C25 H25 0.9500 .
C25 C26 1.396(6) .
C26 H26 0.9500 .
C27 C28 1.396(5) .
C27 C32 1.391(5) .
C28 H28 0.9500 .
C28 C29 1.388(5) .
C29 H29 0.9500 .
C29 C30 1.387(7) .
C30 H30 0.9500 .
C30 C31 1.377(6) .
C31 H31 0.9500 .
C31 C32 1.392(5) .
C32 H32 0.9500 .
C33 C34 1.399(5) .
C33 C38 1.389(5) .
C34 H34 0.9500 .
C34 C35 1.385(5) .
C35 H35 0.9500 .
C35 C36 1.385(6) .
C36 H36 0.9500 .
C36 C37 1.364(6) .
C37 H37 0.9500 .
C37 C38 1.385(5) .
C38 H38 0.9500 .
C39 C40 1.400(5) .
C39 C44 1.402(6) .
C40 H40 0.9500 .
C40 C41 1.396(6) .
C41 H41 0.9500 .
C41 C42 1.375(7) .
C42 H42 0.9500 .
C42 C43 1.374(6) .
C43 H43 0.9500 .
C43 C44 1.396(6) .
C44 H44 0.9500 .
C45 C46 1.394(5) .
C45 C50 1.383(5) .
C46 H46 0.9500 .
C46 C47 1.386(5) .
C47 H47 0.9500 .
C47 C48 1.368(6) .
C48 H48 0.9500 .
C48 C49 1.379(6) .
C49 H49 0.9500 .
C49 C50 1.398(5) .
C50 H50 0.9500 .
C51 C52 1.393(5) .
C51 C56 1.398(6) .
C52 H52 0.9500 .
C52 C53 1.393(6) .
C53 H53 0.9500 .
C53 C54 1.377(7) .
C54 H54 0.9500 .
C54 C55 1.359(7) .
C55 H55 0.9500 .
C55 C56 1.388(6) .
C56 H56 0.9500 .
Cl1 B1 1.788(4) .
Cl2 B2 1.789(5) .
Cl3 B3 1.787(4) .
Cl4 B4 1.797(4) .
Cl5 B5 1.794(4) .
Cl6 B6 1.789(4) .
B1 B2 1.788(6) .
B1 B3 1.780(6) .
B1 B4 1.792(6) .
B1 B5 1.781(6) .
B1 B6 1.784(6) .
B2 B3 1.786(6) .
B2 B4 1.786(6) 2_755
B2 B5 1.781(6) 2_755
B2 B6 1.783(6) .
B3 B3 1.811(9) 2_755
B3 B4 1.796(6) 2_755
B3 B4 1.781(6) .
B4 B2 1.786(6) 2_755
B4 B3 1.796(6) 2_755
B4 B5 1.780(6) .
B5 B2 1.781(6) 2_755
B5 B6 1.781(6) 2_755
B5 B6 1.789(6) .
B6 B5 1.781(6) 2_755
B6 B6 1.762(9) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.429 0.002 4323 1192 ' '
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.989 -0.544 -0.772 4310.0 1234.5
