# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1566072'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H45 O P3 Ru Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C57 H49 Cl4 O P3 Ru Si'
_chemical_formula_weight         1113.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5608(10)
_cell_length_b                   17.3752(14)
_cell_length_c                   23.586(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.353(6)
_cell_angle_gamma                90
_cell_volume                     5143.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31633
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38363
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075

_reflns_number_gt                7713
_reflns_number_total             10502
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_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    'SIR92 (Altomare, et al., 1994)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+5.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24727(2) 0.20286(2) 0.39592(2) 0.01667(8) Uani 1 1 d . . . . .
H H 0.230(3) 0.2890(19) 0.3738(14) 0.028(10) Uiso 1 1 d . . . . .
P1 P 0.39441(7) 0.27006(5) 0.43404(4) 0.01825(19) Uani 1 1 d . . . . .
P2 P 0.06812(7) 0.19108(5) 0.36741(4) 0.0211(2) Uani 1 1 d . . . . .
P3 P 0.32722(7) 0.15617(5) 0.31056(4) 0.0192(2) Uani 1 1 d . . . . .
Si1 Si 0.16551(8) 0.25727(6) 0.47582(4) 0.0226(2) Uani 1 1 d . . . . .
H1 H 0.140(3) 0.2107(19) 0.5284(14) 0.029(10) Uiso 1 1 d . . . . .
O1 O 0.2612(2) 0.04708(15) 0.45490(12) 0.0405(7) Uani 1 1 d . . . . .
C1 C 0.2575(3) 0.1053(2) 0.43166(15) 0.0234(8) Uani 1 1 d . . . . .
C2 C 0.2513(3) 0.33841(19) 0.50578(14) 0.0218(8) Uani 1 1 d . . . . .
C3 C 0.2230(3) 0.3916(2) 0.54775(16) 0.0327(9) Uani 1 1 d . . . . .
H3 H 0.1531 0.3904 0.5616 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2953(3) 0.4453(2) 0.56910(17) 0.0354(10) Uani 1 1 d . . . . .
H4 H 0.2740 0.4815 0.5966 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3974(4) 0.4467(2) 0.55078(16) 0.0341(10) Uani 1 1 d . . . . .
H5 H 0.4469 0.4834 0.5660 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4286(3) 0.3945(2) 0.50991(15) 0.0279(8) Uani 1 1 d . . . . .
H6 H 0.4996 0.3949 0.4975 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3552(3) 0.34162(19) 0.48735(14) 0.0199(7) Uani 1 1 d . . . . .
C8 C 0.0283(3) 0.2941(2) 0.45281(15) 0.0257(8) Uani 1 1 d . . . . .
C9 C -0.0346(3) 0.3467(2) 0.48134(18) 0.0358(10) Uani 1 1 d . . . . .
H9 H -0.0109 0.3647 0.5177 0.043 Uiso 1 1 calc R . . . .
C10 C -0.1304(3) 0.3731(2) 0.45780(18) 0.0385(10) Uani 1 1 d . . . . .
H10 H -0.1708 0.4100 0.4775 0.046 Uiso 1 1 calc R . . . .
C11 C -0.1673(3) 0.3458(2) 0.40583(17) 0.0327(9) Uani 1 1 d . . . . .
H11 H -0.2324 0.3647 0.3893 0.039 Uiso 1 1 calc R . . . .
C12 C -0.1097(3) 0.2911(2) 0.37765(16) 0.0281(8) Uani 1 1 d . . . . .
H12 H -0.1368 0.2708 0.3426 0.034 Uiso 1 1 calc R . . . .
C13 C -0.0124(3) 0.26596(19) 0.40047(15) 0.0223(8) Uani 1 1 d . . . . .
C14 C 0.5032(3) 0.22072(19) 0.47481(14) 0.0216(8) Uani 1 1 d . . . . .
C15 C 0.4760(3) 0.1589(2) 0.50929(15) 0.0297(9) Uani 1 1 d . . . . .
H15 H 0.4036 0.1436 0.5109 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5534(4) 0.1200(2) 0.54097(17) 0.0384(10) Uani 1 1 d . . . . .
H16 H 0.5336 0.0784 0.5644 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6590(4) 0.1407(2) 0.53916(18) 0.0420(11) Uani 1 1 d . . . . .
H17 H 0.7121 0.1126 0.5602 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6864(3) 0.2021(2) 0.50671(17) 0.0370(10) Uani 1 1 d . . . . .
H18 H 0.7589 0.2174 0.5061 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6101(3) 0.2425(2) 0.47473(15) 0.0283(9) Uani 1 1 d . . . . .
H19 H 0.6307 0.2852 0.4526 0.034 Uiso 1 1 calc R . . . .
C20 C 0.4641(3) 0.3310(2) 0.38365(14) 0.0221(8) Uani 1 1 d . . . . .
C21 C 0.5464(3) 0.3029(2) 0.35171(15) 0.0277(8) Uani 1 1 d . . . . .
H21 H 0.5734 0.2525 0.3584 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5889(3) 0.3486(3) 0.31001(16) 0.0362(10) Uani 1 1 d . . . . .
H22 H 0.6442 0.3288 0.2879 0.043 Uiso 1 1 calc R . . . .
C23 C 0.5519(4) 0.4222(3) 0.30031(17) 0.0417(11) Uani 1 1 d . . . . .
H23 H 0.5829 0.4535 0.2724 0.050 Uiso 1 1 calc R . . . .
C24 C 0.4702(3) 0.4503(2) 0.33109(16) 0.0357(10) Uani 1 1 d . . . . .
H24 H 0.4432 0.5005 0.3237 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4265(3) 0.4053(2) 0.37331(15) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.3709 0.4254 0.3951 0.032 Uiso 1 1 calc R . . . .
C26 C 0.0013(3) 0.1034(2) 0.38971(15) 0.0243(8) Uani 1 1 d . . . . .
C27 C 0.0280(3) 0.0337(2) 0.3666(2) 0.0447(12) Uani 1 1 d . . . . .
H27 H 0.0772 0.0322 0.3371 0.054 Uiso 1 1 calc R . . . .
C28 C -0.0157(4) -0.0344(2) 0.3855(2) 0.0533(13) Uani 1 1 d . . . . .
H28 H 0.0046 -0.0820 0.3694 0.064 Uiso 1 1 calc R . . . .
C29 C -0.0884(4) -0.0335(3) 0.4276(2) 0.0478(12) Uani 1 1 d . . . . .
H29 H -0.1196 -0.0800 0.4402 0.057 Uiso 1 1 calc R . . . .
C30 C -0.1148(4) 0.0354(3) 0.45088(19) 0.0469(12) Uani 1 1 d . . . . .
H30 H -0.1638 0.0366 0.4805 0.056 Uiso 1 1 calc R . . . .
C31 C -0.0716(3) 0.1034(2) 0.43211(17) 0.0365(10) Uani 1 1 d . . . . .
H31 H -0.0922 0.1508 0.4485 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0267(3) 0.2026(2) 0.29261(15) 0.0246(8) Uani 1 1 d . . . . .
C33 C -0.0513(3) 0.1577(2) 0.26460(17) 0.0337(9) Uani 1 1 d . . . . .
H33 H -0.0861 0.1180 0.2845 0.040 Uiso 1 1 calc R . . . .
C34 C -0.0781(3) 0.1709(3) 0.20776(18) 0.0424(11) Uani 1 1 d . . . . .
H34 H -0.1314 0.1403 0.1890 0.051 Uiso 1 1 calc R . . . .
C35 C -0.0285(4) 0.2279(3) 0.17830(19) 0.0461(11) Uani 1 1 d . . . . .
H35 H -0.0470 0.2362 0.1393 0.055 Uiso 1 1 calc R . . . .
C36 C 0.0487(3) 0.2732(2) 0.20572(17) 0.0368(10) Uani 1 1 d . . . . .
H36 H 0.0833 0.3128 0.1856 0.044 Uiso 1 1 calc R . . . .
C37 C 0.0749(3) 0.2604(2) 0.26250(16) 0.0277(8) Uani 1 1 d . . . . .
H37 H 0.1271 0.2920 0.2812 0.033 Uiso 1 1 calc R . . . .
C38 C 0.4662(3) 0.12057(19) 0.31937(14) 0.0212(8) Uani 1 1 d . . . . .
C39 C 0.5011(3) 0.0885(2) 0.37134(15) 0.0270(8) Uani 1 1 d . . . . .
H39 H 0.4533 0.0848 0.4014 0.032 Uiso 1 1 calc R . . . .
C40 C 0.6047(3) 0.0620(2) 0.37938(17) 0.0338(9) Uani 1 1 d . . . . .
H40 H 0.6271 0.0399 0.4147 0.041 Uiso 1 1 calc R . . . .
C41 C 0.6752(3) 0.0675(2) 0.33645(18) 0.0392(10) Uani 1 1 d . . . . .
H41 H 0.7462 0.0494 0.3421 0.047 Uiso 1 1 calc R . . . .
C42 C 0.6422(3) 0.0994(3) 0.28523(18) 0.0399(10) Uani 1 1 d . . . . .
H42 H 0.6905 0.1031 0.2554 0.048 Uiso 1 1 calc R . . . .
C43 C 0.5390(3) 0.1262(2) 0.27704(16) 0.0301(9) Uani 1 1 d . . . . .
H43 H 0.5176 0.1488 0.2417 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2622(3) 0.0677(2) 0.28314(15) 0.0246(8) Uani 1 1 d . . . . .
C45 C 0.1855(3) 0.0687(2) 0.23879(16) 0.0307(9) Uani 1 1 d . . . . .
H45 H 0.1687 0.1158 0.2199 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1333(3) 0.0014(2) 0.22194(19) 0.0404(11) Uani 1 1 d . . . . .
H46 H 0.0828 0.0026 0.1908 0.048 Uiso 1 1 calc R . . . .
C47 C 0.1540(4) -0.0665(2) 0.2497(2) 0.0452(12) Uani 1 1 d . . . . .
H47 H 0.1171 -0.1120 0.2382 0.054 Uiso 1 1 calc R . . . .
C48 C 0.2284(3) -0.0688(2) 0.29441(19) 0.0386(11) Uani 1 1 d . . . . .
H48 H 0.2426 -0.1158 0.3140 0.046 Uiso 1 1 calc R . . . .
C49 C 0.2823(3) -0.0022(2) 0.31052(16) 0.0302(9) Uani 1 1 d . . . . .
H49 H 0.3342 -0.0043 0.3409 0.036 Uiso 1 1 calc R . . . .
C50 C 0.3335(3) 0.2184(2) 0.24745(14) 0.0224(8) Uani 1 1 d . . . . .
C51 C 0.3319(3) 0.2970(2) 0.25541(15) 0.0258(8) Uani 1 1 d . . . . .
H51 H 0.3282 0.3170 0.2928 0.031 Uiso 1 1 calc R . . . .
C52 C 0.3358(3) 0.3477(2) 0.20965(16) 0.0330(9) Uani 1 1 d . . . . .
H52 H 0.3352 0.4017 0.2160 0.040 Uiso 1 1 calc R . . . .
C53 C 0.3406(3) 0.3194(2) 0.15502(16) 0.0386(10) Uani 1 1 d . . . . .
H53 H 0.3422 0.3536 0.1237 0.046 Uiso 1 1 calc R . . . .
C54 C 0.3429(3) 0.2407(2) 0.14653(16) 0.0364(10) Uani 1 1 d . . . . .
H54 H 0.3463 0.2210 0.1091 0.044 Uiso 1 1 calc R . . . .
C55 C 0.3402(3) 0.1900(2) 0.19208(15) 0.0272(8) Uani 1 1 d . . . . .
H55 H 0.3430 0.1361 0.1857 0.033 Uiso 1 1 calc R . . . .
Cl1 Cl 0.16448(10) 0.46611(7) 0.30252(6) 0.0547(3) Uani 1 1 d . . . . .
Cl2 Cl 0.07585(13) 0.51639(8) 0.40863(6) 0.0704(4) Uani 1 1 d . . . . .
C56 C 0.1118(4) 0.4385(2) 0.3672(2) 0.0497(12) Uani 1 1 d . . . . .
H56A H 0.0483 0.4058 0.3594 0.060 Uiso 1 1 calc R . . . .
H56B H 0.1653 0.4071 0.3888 0.060 Uiso 1 1 calc R . . . .
Cl3 Cl 0.31204(11) 0.61669(8) 0.40578(6) 0.0673(4) Uani 1 1 d . . . . .
Cl4 Cl 0.35567(13) 0.74557(9) 0.33172(5) 0.0723(4) Uani 1 1 d . . . . .
C57 C 0.4072(4) 0.6824(3) 0.38363(18) 0.0449(11) Uani 1 1 d . . . . .
H57A H 0.4678 0.6538 0.3683 0.054 Uiso 1 1 calc R . . . .
H57B H 0.4344 0.7124 0.4168 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H 1.60(3) . ?
Ru1 P1 2.3347(9) . ?
Ru1 P2 2.3310(10) . ?
Ru1 P3 2.4261(9) . ?
Ru1 Si1 2.3788(10) . ?
Ru1 C1 1.895(4) . ?
P1 C7 1.849(3) . ?
P1 C14 1.849(4) . ?
P1 C20 1.841(3) . ?
P2 C13 1.841(3) . ?
P2 C26 1.827(4) . ?
P2 C32 1.830(4) . ?
P3 C38 1.855(4) . ?
P3 C44 1.845(4) . ?
P3 C50 1.844(3) . ?
Si1 H1 1.53(3) . ?
Si1 C2 1.893(4) . ?
Si1 C8 1.897(4) . ?
O1 C1 1.151(4) . ?
C2 C3 1.410(5) . ?
C2 C7 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.405(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C14 C15 1.398(5) . ?
C14 C19 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 C25 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 C31 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(5) . ?
C38 C43 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(5) . ?
C44 C49 1.395(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(5) . ?
C50 C55 1.402(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(5) . ?
C55 H55 0.9500 . ?
Cl1 C56 1.755(5) . ?
Cl2 C56 1.741(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl3 C57 1.747(5) . ?
Cl4 C57 1.749(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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
P1 Ru1 H 75.8(12) . . ?
P1 Ru1 P3 97.97(3) . . ?
P1 Ru1 Si1 81.77(3) . . ?
P2 Ru1 H 82.4(12) . . ?
P2 Ru1 P1 153.45(3) . . ?
P2 Ru1 P3 99.14(3) . . ?
P2 Ru1 Si1 79.65(3) . . ?
P3 Ru1 H 95.7(12) . . ?
Si1 Ru1 H 80.1(12) . . ?
Si1 Ru1 P3 175.69(3) . . ?
C1 Ru1 H 171.6(12) . . ?
C1 Ru1 P1 103.75(11) . . ?
C1 Ru1 P2 95.57(11) . . ?
C1 Ru1 P3 92.71(10) . . ?
C1 Ru1 Si1 91.53(10) . . ?
C7 P1 Ru1 111.69(11) . . ?
C14 P1 Ru1 121.66(11) . . ?
C14 P1 C7 99.77(15) . . ?
C20 P1 Ru1 115.43(11) . . ?
C20 P1 C7 101.48(15) . . ?
C20 P1 C14 103.98(16) . . ?
C13 P2 Ru1 110.89(12) . . ?
C26 P2 Ru1 116.07(12) . . ?
C26 P2 C13 101.57(16) . . ?
C26 P2 C32 104.65(17) . . ?
C32 P2 Ru1 120.11(12) . . ?
C32 P2 C13 101.03(16) . . ?
C38 P3 Ru1 115.98(11) . . ?
C44 P3 Ru1 112.15(11) . . ?
C44 P3 C38 99.35(16) . . ?
C50 P3 Ru1 120.43(11) . . ?
C50 P3 C38 102.41(16) . . ?
C50 P3 C44 103.80(16) . . ?
Ru1 Si1 H1 122.9(13) . . ?
C2 Si1 Ru1 109.52(11) . . ?
C2 Si1 H1 103.0(13) . . ?
C2 Si1 C8 110.59(15) . . ?
C8 Si1 Ru1 108.93(12) . . ?
C8 Si1 H1 101.3(13) . . ?
O1 C1 Ru1 177.4(3) . . ?
C3 C2 Si1 126.5(3) . . ?
C7 C2 Si1 116.1(2) . . ?
C7 C2 C3 117.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 P1 117.6(3) . . ?
C6 C7 P1 120.9(3) . . ?
C6 C7 C2 121.4(3) . . ?
C9 C8 Si1 127.4(3) . . ?
C9 C8 C13 117.3(3) . . ?
C13 C8 Si1 115.3(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 P2 115.6(3) . . ?
C12 C13 P2 123.4(3) . . ?
C12 C13 C8 121.0(3) . . ?
C15 C14 P1 117.7(3) . . ?
C19 C14 P1 124.4(3) . . ?
C19 C14 C15 117.9(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P1 122.0(3) . . ?
C21 C20 C25 119.0(3) . . ?
C25 C20 P1 118.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.2(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 119.8(3) . . ?
C27 C26 C31 117.8(3) . . ?
C31 C26 P2 122.2(3) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 124.1(3) . . ?
C37 C32 P2 117.4(3) . . ?
C37 C32 C33 118.4(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 P3 119.4(3) . . ?
C43 C38 P3 122.8(3) . . ?
C43 C38 C39 117.8(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C45 C44 P3 122.4(3) . . ?
C45 C44 C49 117.7(3) . . ?
C49 C44 P3 119.6(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 H49 119.2 . . ?
C48 C49 C44 121.6(4) . . ?
C48 C49 H49 119.2 . . ?
C51 C50 P3 118.0(3) . . ?
C51 C50 C55 118.5(3) . . ?
C55 C50 P3 123.5(3) . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(3) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 120.0 . . ?
Cl1 C56 H56A 109.0 . . ?
Cl1 C56 H56B 109.0 . . ?
Cl2 C56 Cl1 113.0(2) . . ?
Cl2 C56 H56A 109.0 . . ?
Cl2 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
Cl3 C57 Cl4 112.4(3) . . ?
Cl3 C57 H57A 109.1 . . ?
Cl3 C57 H57B 109.1 . . ?
Cl4 C57 H57A 109.1 . . ?
Cl4 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C7 C2 11.0(3) . . . . ?
Ru1 P1 C7 C6 -171.7(2) . . . . ?
Ru1 P1 C14 C15 -35.5(3) . . . . ?
Ru1 P1 C14 C19 146.4(3) . . . . ?
Ru1 P1 C20 C21 -88.6(3) . . . . ?
Ru1 P1 C20 C25 85.1(3) . . . . ?
Ru1 P2 C13 C8 -27.1(3) . . . . ?
Ru1 P2 C13 C12 156.1(3) . . . . ?
Ru1 P2 C26 C27 -69.3(4) . . . . ?
Ru1 P2 C26 C31 106.6(3) . . . . ?
Ru1 P2 C32 C33 140.6(3) . . . . ?
Ru1 P2 C32 C37 -40.4(3) . . . . ?
Ru1 P3 C38 C39 29.4(3) . . . . ?
Ru1 P3 C38 C43 -148.7(3) . . . . ?
Ru1 P3 C44 C45 98.8(3) . . . . ?
Ru1 P3 C44 C49 -75.2(3) . . . . ?
Ru1 P3 C50 C51 24.9(3) . . . . ?
Ru1 P3 C50 C55 -155.5(3) . . . . ?
Ru1 Si1 C2 C3 170.3(3) . . . . ?
Ru1 Si1 C2 C7 -14.9(3) . . . . ?
Ru1 Si1 C8 C9 -162.0(3) . . . . ?
Ru1 Si1 C8 C13 16.5(3) . . . . ?
P1 C14 C15 C16 -179.7(3) . . . . ?
P1 C14 C19 C18 179.9(3) . . . . ?
P1 C20 C21 C22 173.2(3) . . . . ?
P1 C20 C25 C24 -173.2(3) . . . . ?
P2 C26 C27 C28 175.4(4) . . . . ?
P2 C26 C31 C30 -175.2(3) . . . . ?
P2 C32 C33 C34 179.6(3) . . . . ?
P2 C32 C37 C36 179.9(3) . . . . ?
P3 C38 C39 C40 -179.4(3) . . . . ?
P3 C38 C43 C42 179.6(3) . . . . ?
P3 C44 C45 C46 -175.7(3) . . . . ?
P3 C44 C49 C48 174.4(3) . . . . ?
P3 C50 C51 C52 -179.6(3) . . . . ?
P3 C50 C55 C54 179.0(3) . . . . ?
Si1 C2 C3 C4 175.6(3) . . . . ?
Si1 C2 C7 P1 2.8(4) . . . . ?
Si1 C2 C7 C6 -174.5(3) . . . . ?
Si1 C8 C9 C10 175.2(3) . . . . ?
Si1 C8 C13 P2 6.1(4) . . . . ?
Si1 C8 C13 C12 -177.0(3) . . . . ?
C2 Si1 C8 C9 -41.6(4) . . . . ?
C2 Si1 C8 C13 136.9(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C2 C7 P1 178.0(3) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C6 C7 P1 -178.8(3) . . . . ?
C5 C6 C7 C2 -1.6(5) . . . . ?
C7 P1 C14 C15 87.6(3) . . . . ?
C7 P1 C14 C19 -90.4(3) . . . . ?
C7 P1 C20 C21 150.5(3) . . . . ?
C7 P1 C20 C25 -35.8(3) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C8 Si1 C2 C3 50.3(4) . . . . ?
C8 Si1 C2 C7 -135.0(3) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C9 C8 C13 P2 -175.2(3) . . . . ?
C9 C8 C13 C12 1.7(5) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 -2.7(6) . . . . ?
C11 C12 C13 P2 177.9(3) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
C13 P2 C26 C27 170.3(3) . . . . ?
C13 P2 C26 C31 -13.8(4) . . . . ?
C13 P2 C32 C33 -97.2(3) . . . . ?
C13 P2 C32 C37 81.8(3) . . . . ?
C13 C8 C9 C10 -3.3(6) . . . . ?
C14 P1 C7 C2 -118.9(3) . . . . ?
C14 P1 C7 C6 58.3(3) . . . . ?
C14 P1 C20 C21 47.2(3) . . . . ?
C14 P1 C20 C25 -139.1(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C14 C19 C18 1.9(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C17 C18 C19 C14 -0.4(6) . . . . ?
C19 C14 C15 C16 -1.5(5) . . . . ?
C20 P1 C7 C2 134.5(3) . . . . ?
C20 P1 C7 C6 -48.2(3) . . . . ?
C20 P1 C14 C15 -167.8(3) . . . . ?
C20 P1 C14 C19 14.1(3) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C20 C25 C24 0.7(5) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C20 -1.3(6) . . . . ?
C25 C20 C21 C22 -0.5(5) . . . . ?
C26 P2 C13 C8 96.9(3) . . . . ?
C26 P2 C13 C12 -79.9(3) . . . . ?
C26 P2 C32 C33 8.0(3) . . . . ?
C26 P2 C32 C37 -173.0(3) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C26 C31 C30 0.8(6) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C30 C31 C26 -1.1(7) . . . . ?
C31 C26 C27 C28 -0.7(7) . . . . ?
C32 P2 C13 C8 -155.5(3) . . . . ?
C32 P2 C13 C12 27.7(3) . . . . ?
C32 P2 C26 C27 65.5(4) . . . . ?
C32 P2 C26 C31 -118.6(3) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C32 C37 C36 -1.1(5) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C32 0.8(6) . . . . ?
C37 C32 C33 C34 0.6(5) . . . . ?
C38 P3 C44 C45 -138.1(3) . . . . ?
C38 P3 C44 C49 48.0(3) . . . . ?
C38 P3 C50 C51 -105.6(3) . . . . ?
C38 P3 C50 C55 74.0(3) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C39 C38 C43 C42 1.4(6) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C41 C42 C43 C38 -1.0(6) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
C44 P3 C38 C39 -90.9(3) . . . . ?
C44 P3 C38 C43 91.0(3) . . . . ?
C44 P3 C50 C51 151.4(3) . . . . ?
C44 P3 C50 C55 -29.0(3) . . . . ?
C44 C45 C46 C47 2.0(6) . . . . ?
C45 C44 C49 C48 0.1(5) . . . . ?
C45 C46 C47 C48 -1.0(6) . . . . ?
C46 C47 C48 C49 -0.5(6) . . . . ?
C47 C48 C49 C44 0.9(6) . . . . ?
C49 C44 C45 C46 -1.6(5) . . . . ?
C50 P3 C38 C39 162.6(3) . . . . ?
C50 P3 C38 C43 -15.5(3) . . . . ?
C50 P3 C44 C45 -32.7(3) . . . . ?
C50 P3 C44 C49 153.3(3) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C51 C50 C55 C54 -1.4(5) . . . . ?
C51 C52 C53 C54 -0.9(6) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C50 1.0(6) . . . . ?
C55 C50 C51 C52 0.7(5) . . . . ?

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

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1566073'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 F3 O4 P3 Ru S Si, C7 H8'
_chemical_formula_sum            'C63 H52 F3 O4 P3 Ru S Si'
_chemical_formula_weight         1184.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   13.1211(17)
_cell_length_b                   13.5719(18)
_cell_length_c                   17.210(2)
_cell_angle_alpha                108.220(8)
_cell_angle_beta                 103.018(7)
_cell_angle_gamma                94.303(7)
_cell_volume                     2800.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12

_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23813
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075

_reflns_number_gt                6774
_reflns_number_total             9875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r13'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r13'
_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)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.025
_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)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21712(3) 0.77856(3) 0.72627(3) 0.02272(13) Uani 1 1 d . . . . .
P1 P 0.19596(10) 0.79419(10) 0.59183(8) 0.0252(3) Uani 1 1 d . . . . .
P3 P 0.36354(10) 0.67922(10) 0.72121(8) 0.0255(3) Uani 1 1 d . . . . .
P2 P 0.15823(10) 0.74114(10) 0.83383(8) 0.0263(3) Uani 1 1 d . . . . .
Si1 Si 0.06689(11) 0.85843(10) 0.72002(9) 0.0253(3) Uani 1 1 d . . . . .
S1 S 0.03801(12) 1.08707(10) 0.79283(9) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.3542(3) 0.9829(3) 0.8484(2) 0.0455(10) Uani 1 1 d . . . . .
O2 O 0.0954(3) 0.9938(3) 0.7843(2) 0.0355(9) Uani 1 1 d . . . . .
F2 F 0.0624(3) 1.0870(3) 0.9469(2) 0.0615(10) Uani 1 1 d . . . . .
F3 F 0.0347(3) 1.2335(3) 0.9295(2) 0.0654(11) Uani 1 1 d . . . . .
F1 F 0.1857(3) 1.1836(3) 0.9313(2) 0.0681(11) Uani 1 1 d . . . . .
O4 O -0.0737(3) 1.0569(3) 0.7745(3) 0.0527(11) Uani 1 1 d . . . . .
O3 O 0.0776(4) 1.1576(3) 0.7579(3) 0.0609(13) Uani 1 1 d . . . . .
C1 C 0.3059(4) 0.9044(4) 0.8013(3) 0.0294(12) Uani 1 1 d . . . . .
C46 C 0.2453(4) 0.4872(4) 0.6087(3) 0.0298(12) Uani 1 1 d . . . . .
H46 H 0.1925 0.5276 0.5947 0.036 Uiso 1 1 calc R . . . .
C15 C 0.2791(4) 0.8985(4) 0.5760(3) 0.0295(12) Uani 1 1 d . . . . .
C3 C 0.0067(4) 0.8639(4) 0.6118(3) 0.0268(11) Uani 1 1 d . . . . .
C8 C 0.0652(4) 0.8288(4) 0.5530(3) 0.0256(11) Uani 1 1 d . . . . .
C45 C 0.3406(4) 0.5363(4) 0.6686(3) 0.0269(11) Uani 1 1 d . . . . .
C39 C 0.4636(4) 0.7228(4) 0.6733(3) 0.0297(12) Uani 1 1 d . . . . .
C9 C -0.0288(4) 0.8022(4) 0.7679(3) 0.0289(12) Uani 1 1 d . . . . .
C14 C 0.0150(4) 0.7434(4) 0.8164(3) 0.0283(12) Uani 1 1 d . . . . .
C4 C -0.0859(4) 0.9034(4) 0.5865(3) 0.0316(12) Uani 1 1 d . . . . .
H4 H -0.1270 0.9288 0.6253 0.038 Uiso 1 1 calc R . . . .
C53 C 0.4867(5) 0.6399(5) 0.9503(4) 0.0468(15) Uani 1 1 d . . . . .
H53 H 0.4725 0.5921 0.9781 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3037(4) 0.8906(4) 0.5000(4) 0.0361(13) Uani 1 1 d . . . . .
H20 H 0.2790 0.8277 0.4527 0.043 Uiso 1 1 calc R . . . .
C13 C -0.0467(4) 0.6967(4) 0.8558(3) 0.0332(13) Uani 1 1 d . . . . .
H13 H -0.0161 0.6576 0.8897 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0317(4) 0.8289(4) 0.4704(3) 0.0310(12) Uani 1 1 d . . . . .
H7 H 0.0722 0.8039 0.4310 0.037 Uiso 1 1 calc R . . . .
C40 C 0.4875(4) 0.8295(4) 0.6858(3) 0.0306(12) Uani 1 1 d . . . . .
H40 H 0.4518 0.8780 0.7185 0.037 Uiso 1 1 calc R . . . .
C41 C 0.5617(4) 0.8663(4) 0.6521(4) 0.0372(14) Uani 1 1 d . . . . .
H41 H 0.5785 0.9395 0.6632 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3130(4) 0.9932(4) 0.6428(4) 0.0370(13) Uani 1 1 d . . . . .
H16 H 0.2952 1.0013 0.6948 0.044 Uiso 1 1 calc R . . . .
C27 C 0.2120(4) 0.8356(4) 0.9415(3) 0.0269(11) Uani 1 1 d . . . . .
C6 C -0.0614(4) 0.8661(4) 0.4463(4) 0.0346(13) Uani 1 1 d . . . . .
H6 H -0.0866 0.8645 0.3896 0.042 Uiso 1 1 calc R . . . .
C5 C -0.1173(4) 0.9055(4) 0.5051(4) 0.0346(13) Uani 1 1 d . . . . .
H5 H -0.1789 0.9347 0.4891 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1041(4) 0.6000(4) 0.4683(3) 0.0358(13) Uani 1 1 d . . . . .
H26 H 0.0411 0.6156 0.4847 0.043 Uiso 1 1 calc R . . . .
C47 C 0.2277(4) 0.3792(4) 0.5695(3) 0.0360(13) Uani 1 1 d . . . . .
H47 H 0.1627 0.3461 0.5284 0.043 Uiso 1 1 calc R . . . .
C52 C 0.4279(4) 0.6227(4) 0.8681(4) 0.0357(13) Uani 1 1 d . . . . .
H52 H 0.3738 0.5634 0.8399 0.043 Uiso 1 1 calc R . . . .
C50 C 0.4162(4) 0.4751(4) 0.6862(4) 0.0348(13) Uani 1 1 d . . . . .
H50 H 0.4821 0.5079 0.7262 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1965(4) 0.6742(4) 0.5052(3) 0.0298(12) Uani 1 1 d . . . . .
C38 C 0.1454(4) 0.5239(4) 0.7778(4) 0.0342(13) Uani 1 1 d . . . . .
H38 H 0.1231 0.5292 0.7230 0.041 Uiso 1 1 calc R . . . .
C11 C -0.1968(4) 0.7648(4) 0.7966(4) 0.0375(14) Uani 1 1 d . . . . .
H11 H -0.2693 0.7727 0.7899 0.045 Uiso 1 1 calc R . . . .
C49 C 0.3980(4) 0.3678(4) 0.6470(4) 0.0396(14) Uani 1 1 d . . . . .
H49 H 0.4512 0.3273 0.6599 0.048 Uiso 1 1 calc R . . . .
C55 C 0.5859(4) 0.7955(5) 0.9519(4) 0.0485(16) Uani 1 1 d . . . . .
H55 H 0.6401 0.8547 0.9805 0.058 Uiso 1 1 calc R . . . .
C10 C -0.1370(4) 0.8105(4) 0.7577(3) 0.0350(13) Uani 1 1 d . . . . .
H10 H -0.1690 0.8484 0.7232 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5154(4) 0.6544(4) 0.6225(3) 0.0356(13) Uani 1 1 d . . . . .
H44 H 0.4998 0.5810 0.6116 0.043 Uiso 1 1 calc R . . . .
C51 C 0.4483(4) 0.6925(4) 0.8274(3) 0.0283(12) Uani 1 1 d . . . . .
C42 C 0.6111(4) 0.7969(5) 0.6025(4) 0.0437(15) Uani 1 1 d . . . . .
H42 H 0.6611 0.8218 0.5780 0.052 Uiso 1 1 calc R . . . .
C28 C 0.3208(4) 0.8535(4) 0.9760(3) 0.0373(13) Uani 1 1 d . . . . .
H28 H 0.3652 0.8175 0.9438 0.045 Uiso 1 1 calc R . . . .
C34 C 0.2002(5) 0.6041(5) 0.9283(4) 0.0441(15) Uani 1 1 d . . . . .
H34 H 0.2159 0.6649 0.9778 0.053 Uiso 1 1 calc R . . . .
C33 C 0.1686(4) 0.6144(4) 0.8486(3) 0.0309(12) Uani 1 1 d . . . . .
C54 C 0.5653(5) 0.7251(5) 0.9918(4) 0.0511(17) Uani 1 1 d . . . . .
H54 H 0.6054 0.7357 1.0479 0.061 Uiso 1 1 calc R . . . .
C56 C 0.5274(4) 0.7793(4) 0.8705(3) 0.0352(13) Uani 1 1 d . . . . .
H56 H 0.5413 0.8281 0.8433 0.042 Uiso 1 1 calc R . . . .
C25 C 0.1034(5) 0.5040(4) 0.4080(4) 0.0472(16) Uani 1 1 d . . . . .
H25 H 0.0404 0.4539 0.3833 0.057 Uiso 1 1 calc R . . . .
C32 C 0.1493(5) 0.8925(4) 0.9880(3) 0.0413(14) Uani 1 1 d . . . . .
H32 H 0.0750 0.8831 0.9646 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3637(5) 0.9737(5) 0.4932(4) 0.0479(16) Uani 1 1 d . . . . .
H19 H 0.3807 0.9669 0.4411 0.057 Uiso 1 1 calc R . . . .
C12 C -0.1531(4) 0.7076(4) 0.8454(4) 0.0422(15) Uani 1 1 d . . . . .
H12 H -0.1953 0.6756 0.8719 0.051 Uiso 1 1 calc R . . . .
C35 C 0.2091(5) 0.5057(5) 0.9363(4) 0.0561(18) Uani 1 1 d . . . . .
H35 H 0.2288 0.4987 0.9907 0.067 Uiso 1 1 calc R . . . .
C43 C 0.5882(4) 0.6906(5) 0.5881(4) 0.0426(15) Uani 1 1 d . . . . .
H43 H 0.6230 0.6426 0.5542 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3730(4) 1.0764(4) 0.6340(4) 0.0441(15) Uani 1 1 d . . . . .
H17 H 0.3956 1.1410 0.6799 0.053 Uiso 1 1 calc R . . . .
C22 C 0.2885(5) 0.6497(4) 0.4810(3) 0.0379(14) Uani 1 1 d . . . . .
H22 H 0.3522 0.6989 0.5060 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3650(5) 0.9240(5) 1.0576(4) 0.0441(15) Uani 1 1 d . . . . .
H29 H 0.4394 0.9347 1.0815 0.053 Uiso 1 1 calc R . . . .
C48 C 0.3024(5) 0.3193(4) 0.5890(4) 0.0426(15) Uani 1 1 d . . . . .
H48 H 0.2885 0.2451 0.5629 0.051 Uiso 1 1 calc R . . . .
C37 C 0.1541(5) 0.4268(4) 0.7853(4) 0.0499(16) Uani 1 1 d . . . . .
H37 H 0.1360 0.3659 0.7359 0.060 Uiso 1 1 calc R . . . .
C24 C 0.1950(6) 0.4818(5) 0.3842(4) 0.0537(18) Uani 1 1 d . . . . .
H24 H 0.1945 0.4165 0.3424 0.064 Uiso 1 1 calc R . . . .
C2 C 0.0836(5) 1.1512(4) 0.9075(4) 0.0432(15) Uani 1 1 d . . . . .
C31 C 0.1954(5) 0.9630(5) 1.0687(4) 0.0496(16) Uani 1 1 d . . . . .
H31 H 0.1522 1.0019 1.1005 0.060 Uiso 1 1 calc R . . . .
C30 C 0.3027(5) 0.9776(5) 1.1034(4) 0.0502(17) Uani 1 1 d . . . . .
H30 H 0.3333 1.0251 1.1593 0.060 Uiso 1 1 calc R . . . .
C18 C 0.3993(4) 1.0653(5) 0.5597(5) 0.0492(17) Uani 1 1 d . . . . .
H18 H 0.4422 1.1212 0.5544 0.059 Uiso 1 1 calc R . . . .
C36 C 0.1885(5) 0.4177(5) 0.8630(5) 0.0584(19) Uani 1 1 d . . . . .
H36 H 0.1987 0.3508 0.8675 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2873(5) 0.5533(5) 0.4204(4) 0.0484(16) Uani 1 1 d . . . . .
H23 H 0.3500 0.5367 0.4039 0.058 Uiso 1 1 calc R . . . .
C59 C 0.7325(7) 0.4213(6) 0.7969(5) 0.079(2) Uani 1 1 d . U . . .
H59 H 0.7693 0.4769 0.7865 0.095 Uiso 1 1 calc R . . . .
C58 C 0.7686(7) 0.3271(7) 0.7774(5) 0.080(2) Uani 1 1 d . U . . .
C60 C 0.6515(8) 0.4415(9) 0.8286(6) 0.102(3) Uani 1 1 d . U . . .
H60 H 0.6342 0.5105 0.8432 0.122 Uiso 1 1 calc R . . . .
C63 C 0.7086(9) 0.2448(8) 0.7895(7) 0.118(3) Uani 1 1 d . U . . .
H63 H 0.7279 0.1766 0.7766 0.142 Uiso 1 1 calc R . . . .
C57 C 0.8613(8) 0.3109(8) 0.7454(7) 0.124(4) Uani 1 1 d . U . . .
H57A H 0.8506 0.3258 0.6923 0.186 Uiso 1 1 calc GR . . . .
H57B H 0.8727 0.2379 0.7352 0.186 Uiso 1 1 calc GR . . . .
H57C H 0.9234 0.3581 0.7872 0.186 Uiso 1 1 calc GR . . . .
C62 C 0.6180(10) 0.2663(10) 0.8217(7) 0.126(4) Uani 1 1 d . U . . .
H62 H 0.5761 0.2120 0.8297 0.152 Uiso 1 1 calc R . . . .
C61 C 0.5922(9) 0.3645(11) 0.8407(6) 0.119(3) Uani 1 1 d . U . . .
H61 H 0.5325 0.3791 0.8625 0.143 Uiso 1 1 calc R . . . .
H H 0.123(4) 0.681(4) 0.668(3) 0.056(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3456(14) . ?
Ru1 P3 2.4303(14) . ?
Ru1 P2 2.3355(14) . ?
Ru1 Si1 2.3175(14) . ?
Ru1 C1 1.893(5) . ?
Ru1 H 1.62(5) . ?
P1 C15 1.847(5) . ?
P1 C8 1.846(5) . ?
P1 C21 1.834(5) . ?
P3 C45 1.834(5) . ?
P3 C39 1.852(5) . ?
P3 C51 1.859(5) . ?
P2 C14 1.840(5) . ?
P2 C27 1.834(5) . ?
P2 C33 1.826(5) . ?
Si1 O2 1.783(4) . ?
Si1 C3 1.879(5) . ?
Si1 C9 1.886(5) . ?
S1 O2 1.506(3) . ?
S1 O4 1.427(4) . ?
S1 O3 1.405(4) . ?
S1 C2 1.824(6) . ?
O1 C1 1.149(6) . ?
F2 C2 1.310(7) . ?
F3 C2 1.325(6) . ?
F1 C2 1.307(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.391(7) . ?
C46 C47 1.384(7) . ?
C15 C20 1.390(7) . ?
C15 C16 1.389(7) . ?
C3 C8 1.394(7) . ?
C3 C4 1.399(7) . ?
C8 C7 1.392(7) . ?
C45 C50 1.382(7) . ?
C39 C40 1.396(7) . ?
C39 C44 1.394(7) . ?
C9 C14 1.391(7) . ?
C9 C10 1.408(7) . ?
C14 C13 1.399(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.387(8) . ?
C53 C54 1.372(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C27 C28 1.388(7) . ?
C27 C32 1.385(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(7) . ?
C5 H5 0.9500 . ?
C26 H26 0.9500 . ?
C26 C21 1.398(7) . ?
C26 C25 1.387(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.376(7) . ?
C21 C22 1.394(7) . ?
C38 H38 0.9500 . ?
C38 C33 1.388(7) . ?
C38 C37 1.373(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.368(7) . ?
C11 C12 1.377(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.381(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.383(8) . ?
C55 C56 1.378(8) . ?
C10 H10 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.368(7) . ?
C51 C56 1.392(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(7) . ?
C34 C35 1.396(8) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.379(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.363(9) . ?
C12 H12 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.395(9) . ?
C43 H43 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.366(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(8) . ?
C48 H48 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.361(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(8) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C36 H36 0.9500 . ?
C23 H23 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.365(10) . ?
C59 C60 1.310(11) . ?
C58 C63 1.413(12) . ?
C58 C57 1.449(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.351(13) . ?
C63 H63 0.9500 . ?
C63 C62 1.433(14) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.357(14) . ?
C61 H61 0.9500 . ?

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
P1 Ru1 P3 96.55(5) . . ?
P1 Ru1 H 78.1(19) . . ?
P3 Ru1 H 96.9(18) . . ?
P2 Ru1 P1 154.67(5) . . ?
P2 Ru1 P3 100.31(5) . . ?
P2 Ru1 H 81.2(19) . . ?
Si1 Ru1 P1 81.14(5) . . ?
Si1 Ru1 P3 174.14(5) . . ?
Si1 Ru1 P2 80.21(5) . . ?
Si1 Ru1 H 77.3(18) . . ?
C1 Ru1 P1 104.27(16) . . ?
C1 Ru1 P3 93.13(15) . . ?
C1 Ru1 P2 93.59(15) . . ?
C1 Ru1 Si1 92.66(15) . . ?
C1 Ru1 H 169.3(18) . . ?
C15 P1 Ru1 121.03(18) . . ?
C8 P1 Ru1 111.76(17) . . ?
C8 P1 C15 98.2(2) . . ?
C21 P1 Ru1 116.19(16) . . ?
C21 P1 C15 104.9(2) . . ?
C21 P1 C8 101.7(2) . . ?
C45 P3 Ru1 121.32(17) . . ?
C45 P3 C39 102.1(2) . . ?
C45 P3 C51 101.2(2) . . ?
C39 P3 Ru1 114.89(16) . . ?
C39 P3 C51 100.6(2) . . ?
C51 P3 Ru1 113.87(16) . . ?
C14 P2 Ru1 110.14(17) . . ?
C27 P2 Ru1 116.55(16) . . ?
C27 P2 C14 102.5(2) . . ?
C33 P2 Ru1 120.53(17) . . ?
C33 P2 C14 101.6(2) . . ?
C33 P2 C27 103.2(2) . . ?
O2 Si1 Ru1 112.25(13) . . ?
O2 Si1 C3 102.3(2) . . ?
O2 Si1 C9 102.53(19) . . ?
C3 Si1 Ru1 113.00(16) . . ?
C3 Si1 C9 114.7(2) . . ?
C9 Si1 Ru1 111.20(17) . . ?
O2 S1 C2 98.9(2) . . ?
O4 S1 O2 111.7(2) . . ?
O4 S1 C2 105.8(3) . . ?
O3 S1 O2 112.6(3) . . ?
O3 S1 O4 119.5(3) . . ?
O3 S1 C2 105.8(3) . . ?
S1 O2 Si1 135.9(2) . . ?
O1 C1 Ru1 175.7(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(5) . . ?
C20 C15 P1 124.1(4) . . ?
C16 C15 P1 117.5(4) . . ?
C16 C15 C20 118.3(5) . . ?
C8 C3 Si1 114.7(4) . . ?
C8 C3 C4 118.1(5) . . ?
C4 C3 Si1 127.1(4) . . ?
C3 C8 P1 117.3(4) . . ?
C7 C8 P1 120.8(4) . . ?
C7 C8 C3 121.6(4) . . ?
C46 C45 P3 119.8(4) . . ?
C50 C45 P3 121.8(4) . . ?
C50 C45 C46 118.4(5) . . ?
C40 C39 P3 119.3(4) . . ?
C44 C39 P3 123.7(4) . . ?
C44 C39 C40 117.1(5) . . ?
C14 C9 Si1 114.0(4) . . ?
C14 C9 C10 118.2(5) . . ?
C10 C9 Si1 127.7(4) . . ?
C9 C14 P2 116.9(4) . . ?
C9 C14 C13 120.4(5) . . ?
C13 C14 P2 122.4(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C54 C53 C52 120.8(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.4 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C28 C27 P2 118.1(4) . . ?
C32 C27 P2 122.8(4) . . ?
C32 C27 C28 119.0(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.8(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
C53 C52 H52 120.1 . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.1 . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C26 C21 P1 118.7(4) . . ?
C22 C21 P1 122.0(4) . . ?
C22 C21 C26 118.9(5) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C33 121.5(6) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.7(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.3(5) . . ?
C43 C44 H44 119.3 . . ?
C52 C51 P3 121.1(4) . . ?
C52 C51 C56 119.0(5) . . ?
C56 C51 P3 119.7(4) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C38 C33 P2 119.1(4) . . ?
C38 C33 C34 118.0(5) . . ?
C34 C33 P2 122.8(4) . . ?
C53 C54 C55 119.9(6) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C55 C56 C51 120.9(5) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 H35 120.6 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C47 C48 C49 119.4(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
F2 C2 S1 111.0(4) . . ?
F2 C2 F3 109.1(5) . . ?
F3 C2 S1 108.6(4) . . ?
F1 C2 S1 110.9(4) . . ?
F1 C2 F2 108.5(5) . . ?
F1 C2 F3 108.7(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C58 C59 H59 117.3 . . ?
C60 C59 H59 117.3 . . ?
C60 C59 C58 125.5(10) . . ?
C59 C58 C63 115.6(9) . . ?
C59 C58 C57 122.8(9) . . ?
C63 C58 C57 121.5(9) . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(11) . . ?
C61 C60 H60 119.8 . . ?
C58 C63 H63 120.7 . . ?
C58 C63 C62 118.7(10) . . ?
C62 C63 H63 120.7 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 C63 119.8(11) . . ?
C61 C62 H62 120.1 . . ?
C60 C61 C62 120.0(12) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?

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

data_compound_7-B12Cl12
_database_code_depnum_ccdc_archive 'CCDC 1566074'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.1350(19)
_cell_length_b                   17.6566(12)
_cell_length_c                   29.6568(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.892(2)
_cell_angle_gamma                90
_cell_volume                     14169.5(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.41
_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_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      122.99
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15406
_reflns_number_total             21672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (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)'
_refine_diff_density_max         3.057
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.026
_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
_refine_special_details          
;The structure contains voids (4323 A\^3) filled with disordered
solvent molecules, likely tetrahydrofuran. Their contribution
to structure factors (1192 e-/cell) was modeled using PLATON
SQUEEZE.,SQUEEZE
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.61726(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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 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_
_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
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 ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 -0.989 -0.544 -0.772 4310.0 1234.5 ?

# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
