# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sge152
_audit_block_doi                 10.5517/ccdc.csd.cc217cj6

_database_code_depnum_ccdc_archive 'CCDC 1883917'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_vrf_PLAT220_sge152              
;
PROBLEM:  Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.4 Ratio
          
RESPONSE: This is in fact due to the relatively high U(eq) of solvent 
molecule 2.
;

_audit_creation_date             2018-12-08T13:08:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C72 H65 Cl3 P4 Ru S Si'
_chemical_formula_moiety         'C72 H65 Cl3 P4 Ru S Si'
_chemical_formula_weight         1321.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4433(5)
_cell_length_b                   13.3386(6)
_cell_length_c                   13.8508(6)
_cell_angle_alpha                77.282(4)
_cell_angle_beta                 74.659(4)
_cell_angle_gamma                72.451(4)
_cell_volume                     1585.38(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3085
_cell_measurement_theta_min      3.039
_cell_measurement_theta_max      27.73

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             682
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0262
0 -1 1 0.0229
0 0 -1 0.0254
0 0 1 0.019
0 -1 -1 0.0355
0 1 1 0.0247
0 -1 0 0.0312
0 1 0 0.0214
1 0 0 0.137
-1 0 0 0.134


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro, Agilent Technologies
;
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.978

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0480578
_diffrn_orient_matrix_ub_12      0.0483681
_diffrn_orient_matrix_ub_13      0.0157964
_diffrn_orient_matrix_ub_21      0.0092171
_diffrn_orient_matrix_ub_22      -0.0202861
_diffrn_orient_matrix_ub_23      0.0504119
_diffrn_orient_matrix_ub_31      0.0640834
_diffrn_orient_matrix_ub_32      0.0208272
_diffrn_orient_matrix_ub_33      -0.0098103
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.076
_diffrn_reflns_number            11994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         28.693
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_reflns_Friedel_coverage         0
_reflns_number_total             7035
_reflns_number_gt                5690
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The molecule is situated on a crystallographic inversion centre with the 
(4-(trimethylsilylethynyl)phenyl)ethynyl group disordered with the 
3-Thienylethynyl group plus a solvent molecule. The solvent molecule
itself was modelled as being disordered over two sets of sites.
The geometries and displacement parameters of the disordered components
 were restrained to acceptable values. 
Attempts at obtaining an ordered model in the non-centrosymmetric space
 group P1 were not successful.
Two reflections with poor agreement were omitted from the refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+7.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7035
_refine_ls_number_parameters     457
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.161
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.236
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0 0 0.01214(14) Uani 1 2 d S . P . .
P1 P 0.09959(13) 0.04230(9) 0.11982(9) 0.0158(3) Uani 1 1 d . . . . .
C111 C 0.1337(5) 0.1745(4) 0.1015(3) 0.0183(9) Uani 1 1 d . . . . .
C112 C 0.0741(5) 0.2557(4) 0.0298(4) 0.0189(9) Uani 1 1 d . . . . .
H112 H 0.015348 0.242909 -0.010075 0.023 Uiso 1 1 calc R U . . .
C113 C 0.1004(6) 0.3561(4) 0.0161(4) 0.0229(10) Uani 1 1 d . . . . .
H113 H 0.058786 0.411257 -0.032867 0.028 Uiso 1 1 calc R U . . .
C114 C 0.1857(6) 0.3757(4) 0.0725(4) 0.0249(11) Uani 1 1 d . . . . .
H114 H 0.203458 0.444058 0.062326 0.03 Uiso 1 1 calc R U . . .
C115 C 0.2459(6) 0.2960(4) 0.1442(4) 0.0253(11) Uani 1 1 d . . . . .
H115 H 0.305497 0.309538 0.183009 0.03 Uiso 1 1 calc R U . . .
C116 C 0.2193(5) 0.1958(4) 0.1597(4) 0.0223(10) Uani 1 1 d . . . . .
H116 H 0.259424 0.141691 0.209939 0.027 Uiso 1 1 calc R U . . .
C121 C 0.0075(5) 0.0247(4) 0.2541(3) 0.0195(10) Uani 1 1 d . . . . .
C122 C -0.0686(5) 0.1100(4) 0.3060(4) 0.0245(11) Uani 1 1 d . . . . .
H122 H -0.068736 0.180286 0.272369 0.029 Uiso 1 1 calc R U . . .
C123 C -0.1447(6) 0.0941(5) 0.4064(4) 0.0310(12) Uani 1 1 d . . . . .
H123 H -0.196287 0.153175 0.441262 0.037 Uiso 1 1 calc R U . . .
C124 C -0.1449(6) -0.0075(5) 0.4553(4) 0.0348(13) Uani 1 1 d . . . . .
H124 H -0.197112 -0.018262 0.524015 0.042 Uiso 1 1 calc R U . . .
C125 C -0.0709(7) -0.0932(5) 0.4061(4) 0.0356(13) Uani 1 1 d . . . . .
H125 H -0.071173 -0.163135 0.440432 0.043 Uiso 1 1 calc R U . . .
C126 C 0.0049(7) -0.0774(4) 0.3055(4) 0.0301(12) Uani 1 1 d . . . . .
H126 H 0.055663 -0.137008 0.271205 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2931(5) -0.0479(4) 0.1202(4) 0.0203(10) Uani 1 1 d . . . . .
H10J H 0.357154 -0.010872 0.137759 0.024 Uiso 1 1 calc R U . . .
H10K H 0.286253 -0.111565 0.172063 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3656(5) -0.0819(4) 0.0163(4) 0.0201(10) Uani 1 1 d . . . . .
H20A H 0.46257 -0.13707 0.018509 0.024 Uiso 1 1 calc R U . . .
H20B H 0.386419 -0.020243 -0.034549 0.024 Uiso 1 1 calc R U . . .
P2 P 0.22884(13) -0.13535(9) -0.01700(9) 0.0157(3) Uani 1 1 d . . . . .
C211 C 0.3264(5) -0.1790(4) -0.1397(3) 0.0188(9) Uani 1 1 d . . . . .
C212 C 0.4148(5) -0.1201(4) -0.2140(4) 0.0242(11) Uani 1 1 d . . . . .
H212 H 0.422948 -0.05495 -0.201745 0.029 Uiso 1 1 calc R U . . .
C213 C 0.4904(6) -0.1558(4) -0.3051(4) 0.0313(12) Uani 1 1 d . . . . .
H213 H 0.549965 -0.114967 -0.354871 0.038 Uiso 1 1 calc R U . . .
C214 C 0.4803(6) -0.2497(4) -0.3244(4) 0.0323(13) Uani 1 1 d . . . . .
H214 H 0.534595 -0.274421 -0.386601 0.039 Uiso 1 1 calc R U . . .
C215 C 0.3904(6) -0.3088(4) -0.2530(4) 0.0277(11) Uani 1 1 d . . . . .
H215 H 0.381923 -0.373162 -0.266704 0.033 Uiso 1 1 calc R U . . .
C216 C 0.3137(6) -0.2736(4) -0.1621(4) 0.0226(10) Uani 1 1 d . . . . .
H216 H 0.251521 -0.313682 -0.113852 0.027 Uiso 1 1 calc R U . . .
C221 C 0.2582(5) -0.2648(3) 0.0669(3) 0.0169(9) Uani 1 1 d . . . . .
C222 C 0.1456(5) -0.2893(4) 0.1487(4) 0.0194(10) Uani 1 1 d . . . . .
H222 H 0.04845 -0.240247 0.160129 0.023 Uiso 1 1 calc R U . . .
C223 C 0.1740(6) -0.3850(4) 0.2139(4) 0.0237(10) Uani 1 1 d . . . . .
H223 H 0.096001 -0.400613 0.269627 0.028 Uiso 1 1 calc R U . . .
C224 C 0.3147(6) -0.4577(4) 0.1984(4) 0.0245(11) Uani 1 1 d . . . . .
H224 H 0.333733 -0.523044 0.243174 0.029 Uiso 1 1 calc R U . . .
C225 C 0.4276(6) -0.4339(4) 0.1165(4) 0.0259(11) Uani 1 1 d . . . . .
H225 H 0.524321 -0.483604 0.105336 0.031 Uiso 1 1 calc R U . . .
C226 C 0.4016(5) -0.3395(4) 0.0514(4) 0.0193(10) Uani 1 1 d . . . . .
H226 H 0.48016 -0.324478 -0.004211 0.023 Uiso 1 1 calc R U . . .
C1 C -0.1370(5) -0.0803(3) 0.1095(3) 0.0158(9) Uani 1 1 d . U . . .
C2 C -0.2276(5) -0.1242(4) 0.1704(3) 0.0175(9) Uani 1 1 d . U . . .
C21 C -0.3400(5) -0.1711(4) 0.2384(3) 0.0190(9) Uani 0.5 1 d D U P A 1
C22 C -0.418(3) -0.151(2) 0.3358(12) 0.0217(19) Uani 0.5 1 d D U P A 1
H22 H -0.39467 -0.105339 0.369979 0.026 Uiso 0.5 1 calc R U P A 1
S23 S -0.5554(4) -0.2148(3) 0.3873(3) 0.0386(8) Uani 0.5 1 d D U P A 1
C24 C -0.519(4) -0.284(2) 0.2946(14) 0.0199(17) Uani 0.5 1 d D U P A 1
H24 H -0.566224 -0.337587 0.293118 0.024 Uiso 0.5 1 calc R U P A 1
C25 C -0.404(5) -0.248(3) 0.217(3) 0.0192(18) Uani 0.5 1 d D U P A 1
H25 H -0.369793 -0.273532 0.153434 0.023 Uiso 0.5 1 calc R U P A 1
C31 C -0.3400(5) -0.1711(4) 0.2384(3) 0.0190(9) Uani 0.5 1 d D U P A 2
C32 C -0.395(3) -0.141(2) 0.3348(11) 0.0217(19) Uani 0.5 1 d D U P A 2
H32 H -0.359791 -0.089368 0.352518 0.026 Uiso 0.5 1 calc R U P A 2
C33 C -0.5022(13) -0.1866(9) 0.4043(9) 0.028(3) Uani 0.5 1 d D U P A 2
H33 H -0.540063 -0.166826 0.469964 0.033 Uiso 0.5 1 calc R U P A 2
C34 C -0.5553(16) -0.2633(10) 0.3769(10) 0.035(3) Uani 0.5 1 d D U P A 2
C35 C -0.508(4) -0.283(2) 0.2777(13) 0.0199(17) Uani 0.5 1 d D U P A 2
H35 H -0.556374 -0.32443 0.25608 0.024 Uiso 0.5 1 calc R U P A 2
C36 C -0.393(5) -0.244(3) 0.208(3) 0.0192(18) Uani 0.5 1 d D U P A 2
H36 H -0.351971 -0.266301 0.143627 0.023 Uiso 0.5 1 calc R U P A 2
C3 C -0.6650(13) -0.3125(9) 0.4490(9) 0.037(3) Uani 0.5 1 d . U P A 2
C4 C -0.7491(15) -0.3638(9) 0.5092(10) 0.039(3) Uani 0.5 1 d . U P A 2
Si1 Si -0.8740(4) -0.4416(3) 0.5910(3) 0.0464(10) Uani 0.5 1 d . U P A 2
C101 C -0.818(4) -0.580(2) 0.529(2) 0.055(6) Uani 0.5 1 d . U P A 2
H10A H -0.882198 -0.626192 0.569879 0.082 Uiso 0.5 1 calc R U P A 2
H10B H -0.834805 -0.561945 0.459599 0.082 Uiso 0.5 1 calc R U P A 2
H10C H -0.711066 -0.616563 0.527961 0.082 Uiso 0.5 1 calc R U P A 2
C102 C -1.069(2) -0.3674(15) 0.5833(15) 0.084(5) Uani 0.5 1 d . U P A 2
H10D H -1.139555 -0.407837 0.627074 0.126 Uiso 0.5 1 calc R U P A 2
H10E H -1.091617 -0.298384 0.605618 0.126 Uiso 0.5 1 calc R U P A 2
H10F H -1.080555 -0.356226 0.513178 0.126 Uiso 0.5 1 calc R U P A 2
C103 C -0.8487(17) -0.4677(12) 0.7334(11) 0.037(3) Uani 0.5 1 d . U P A 2
H10G H -0.917403 -0.509926 0.776356 0.056 Uiso 0.5 1 calc R U P A 2
H10H H -0.74341 -0.506504 0.736373 0.056 Uiso 0.5 1 calc R U P A 2
H10I H -0.872893 -0.399494 0.757612 0.056 Uiso 0.5 1 calc R U P A 2
C01 C -0.802(2) -0.3824(16) 0.5780(15) 0.060(8) Uani 0.25 1 d D . P B 1
H01 H -0.743922 -0.33473 0.586533 0.072 Uiso 0.25 1 calc R U P B 1
Cl1 Cl -0.7262(19) -0.5116(11) 0.6135(10) 0.125(3) Uani 0.25 1 d D . P B 1
Cl2 Cl -0.985(2) -0.3620(13) 0.6517(10) 0.125(3) Uani 0.25 1 d D . P B 1
Cl3 Cl -0.8251(19) -0.3683(12) 0.4601(10) 0.125(3) Uani 0.25 1 d D . P B 1
C02 C -0.742(3) -0.535(2) 0.6450(19) 0.125(3) Uani 0.25 1 d D . P C 3
H02 H -0.692227 -0.591897 0.695034 0.15 Uiso 0.25 1 calc R U P C 3
Cl4 Cl -0.6211(13) -0.4659(10) 0.5440(9) 0.103(4) Uani 0.25 1 d D . P C 3
Cl5 Cl -0.8952(12) -0.4408(9) 0.6903(9) 0.075(3) Uani 0.25 1 d D . P C 3
Cl6 Cl -0.815(3) -0.573(2) 0.5617(16) 0.124(8) Uani 0.25 1 d D . P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.050(4) . ?
Ru1 C1 2.050(4) 2 ?
Ru1 P1 2.3485(11) . ?
Ru1 P1 2.3485(11) 2 ?
Ru1 P2 2.3559(12) 2 ?
Ru1 P2 2.3559(12) . ?
P1 C121 1.829(5) . ?
P1 C111 1.838(5) . ?
P1 C10 1.861(5) . ?
C111 C112 1.390(7) . ?
C111 C116 1.403(6) . ?
C112 C113 1.398(6) . ?
C112 H112 0.95 . ?
C113 C114 1.371(7) . ?
C113 H113 0.95 . ?
C114 C115 1.381(7) . ?
C114 H114 0.95 . ?
C115 C116 1.394(7) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.385(7) . ?
C121 C126 1.395(7) . ?
C122 C123 1.390(7) . ?
C122 H122 0.95 . ?
C123 C124 1.376(8) . ?
C123 H123 0.95 . ?
C124 C125 1.367(8) . ?
C124 H124 0.95 . ?
C125 C126 1.390(7) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C10 C20 1.525(6) . ?
C10 H10J 0.99 . ?
C10 H10K 0.99 . ?
C20 P2 1.844(5) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
P2 C211 1.833(5) . ?
P2 C221 1.846(5) . ?
C211 C212 1.399(7) . ?
C211 C216 1.409(7) . ?
C212 C213 1.383(7) . ?
C212 H212 0.95 . ?
C213 C214 1.372(8) . ?
C213 H213 0.95 . ?
C214 C215 1.391(8) . ?
C214 H214 0.95 . ?
C215 C216 1.379(7) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.389(6) . ?
C221 C226 1.414(6) . ?
C222 C223 1.389(6) . ?
C222 H222 0.95 . ?
C223 C224 1.384(7) . ?
C223 H223 0.95 . ?
C224 C225 1.390(7) . ?
C224 H224 0.95 . ?
C225 C226 1.374(7) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C1 C2 1.220(6) . ?
C2 C31 1.421(6) . ?
C2 C21 1.421(6) . ?
C21 C22 1.394(12) . ?
C21 C25 1.453(13) . ?
C22 S23 1.685(13) . ?
C22 H22 0.95 . ?
S23 C24 1.651(16) . ?
C24 C25 1.434(13) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C31 C36 1.398(9) . ?
C31 C32 1.400(9) . ?
C32 C33 1.383(9) . ?
C32 H32 0.95 . ?
C33 C34 1.422(9) . ?
C33 H33 0.95 . ?
C34 C35 1.385(10) . ?
C34 C3 1.440(16) . ?
C35 C36 1.395(9) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C3 C4 1.234(16) . ?
C4 Si1 1.807(12) . ?
Si1 C102 1.828(19) . ?
Si1 C103 1.992(16) . ?
Si1 C101 2.07(3) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
C103 H10G 0.98 . ?
C103 H10H 0.98 . ?
C103 H10I 0.98 . ?
C01 Cl3 1.666(17) . ?
C01 Cl1 1.672(17) . ?
C01 Cl2 1.734(18) . ?
C01 H01 1 . ?
C02 Cl5 1.69(2) . ?
C02 Cl6 1.72(2) . ?
C02 Cl4 1.824(19) . ?
C02 H02 1 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C1 180 . 2 ?
C1 Ru1 P1 92.65(12) . . ?
C1 Ru1 P1 87.36(12) 2 . ?
C1 Ru1 P1 87.35(12) . 2 ?
C1 Ru1 P1 92.64(12) 2 2 ?
P1 Ru1 P1 180.00(3) . 2 ?
C1 Ru1 P2 80.31(12) . 2 ?
C1 Ru1 P2 99.69(12) 2 2 ?
P1 Ru1 P2 97.06(4) . 2 ?
P1 Ru1 P2 82.94(4) 2 2 ?
C1 Ru1 P2 99.69(12) . . ?
C1 Ru1 P2 80.31(12) 2 . ?
P1 Ru1 P2 82.94(4) . . ?
P1 Ru1 P2 97.06(4) 2 . ?
P2 Ru1 P2 180 2 . ?
C121 P1 C111 102.0(2) . . ?
C121 P1 C10 102.0(2) . . ?
C111 P1 C10 102.4(2) . . ?
C121 P1 Ru1 120.00(15) . . ?
C111 P1 Ru1 119.46(16) . . ?
C10 P1 Ru1 108.45(15) . . ?
C112 C111 C116 118.6(4) . . ?
C112 C111 P1 120.4(3) . . ?
C116 C111 P1 121.0(4) . . ?
C111 C112 C113 120.2(4) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.7(5) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.0(4) . . ?
C113 C114 H114 120 . . ?
C115 C114 H114 120 . . ?
C114 C115 C116 120.1(5) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 120.4(5) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C122 C121 C126 118.2(5) . . ?
C122 C121 P1 122.4(4) . . ?
C126 C121 P1 119.4(4) . . ?
C121 C122 C123 120.9(5) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C124 C123 C122 119.8(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C125 C124 C123 120.6(5) . . ?
C125 C124 H124 119.7 . . ?
C123 C124 H124 119.7 . . ?
C124 C125 C126 119.7(5) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C125 C126 C121 120.9(5) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C20 C10 P1 110.1(3) . . ?
C20 C10 H10J 109.6 . . ?
P1 C10 H10J 109.6 . . ?
C20 C10 H10K 109.6 . . ?
P1 C10 H10K 109.6 . . ?
H10J C10 H10K 108.2 . . ?
C10 C20 P2 106.8(3) . . ?
C10 C20 H20A 110.4 . . ?
P2 C20 H20A 110.4 . . ?
C10 C20 H20B 110.4 . . ?
P2 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C211 P2 C20 104.2(2) . . ?
C211 P2 C221 100.0(2) . . ?
C20 P2 C221 98.6(2) . . ?
C211 P2 Ru1 121.19(15) . . ?
C20 P2 Ru1 104.92(15) . . ?
C221 P2 Ru1 124.16(15) . . ?
C212 C211 C216 117.9(4) . . ?
C212 C211 P2 121.6(4) . . ?
C216 C211 P2 120.5(4) . . ?
C213 C212 C211 120.6(5) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C214 C213 C212 120.6(5) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 120.0(5) . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C216 C215 C214 119.8(5) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C211 120.9(5) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
C222 C221 C226 118.6(4) . . ?
C222 C221 P2 121.9(4) . . ?
C226 C221 P2 119.5(3) . . ?
C221 C222 C223 120.6(4) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C224 C223 C222 120.6(5) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C223 C224 C225 119.1(5) . . ?
C223 C224 H224 120.5 . . ?
C225 C224 H224 120.5 . . ?
C226 C225 C224 121.0(5) . . ?
C226 C225 H225 119.5 . . ?
C224 C225 H225 119.5 . . ?
C225 C226 C221 120.1(4) . . ?
C225 C226 H226 119.9 . . ?
C221 C226 H226 119.9 . . ?
C2 C1 Ru1 174.8(4) . . ?
C1 C2 C31 176.6(5) . . ?
C1 C2 C21 176.6(5) . . ?
C22 C21 C2 128.8(7) . . ?
C22 C21 C25 105.5(14) . . ?
C2 C21 C25 125.6(13) . . ?
C21 C22 S23 114.0(10) . . ?
C21 C22 H22 123 . . ?
S23 C22 H22 123 . . ?
C24 S23 C22 96.4(12) . . ?
C25 C24 S23 106(2) . . ?
C25 C24 H24 126.8 . . ?
S23 C24 H24 126.8 . . ?
C24 C25 C21 117(2) . . ?
C24 C25 H25 121.3 . . ?
C21 C25 H25 121.3 . . ?
C36 C31 C32 122.1(15) . . ?
C36 C31 C2 120.2(14) . . ?
C32 C31 C2 117.8(6) . . ?
C33 C32 C31 119.6(11) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.8(12) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 118.4(17) . . ?
C35 C34 C3 121.2(17) . . ?
C33 C34 C3 120.2(11) . . ?
C34 C35 C36 123(3) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 117(3) . . ?
C35 C36 H36 121.6 . . ?
C31 C36 H36 121.6 . . ?
C4 C3 C34 173.9(13) . . ?
C3 C4 Si1 176.5(13) . . ?
C4 Si1 C102 107.7(7) . . ?
C4 Si1 C103 110.9(7) . . ?
C102 Si1 C103 110.3(8) . . ?
C4 Si1 C101 105.0(9) . . ?
C102 Si1 C101 109.5(11) . . ?
C103 Si1 C101 113.3(9) . . ?
Si1 C101 H10A 109.5 . . ?
Si1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
Si1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si1 C102 H10D 109.5 . . ?
Si1 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
Si1 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
Si1 C103 H10G 109.5 . . ?
Si1 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
Si1 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
Cl3 C01 Cl1 107.3(14) . . ?
Cl3 C01 Cl2 104.6(13) . . ?
Cl1 C01 Cl2 102.7(15) . . ?
Cl3 C01 H01 113.7 . . ?
Cl1 C01 H01 113.7 . . ?
Cl2 C01 H01 113.7 . . ?
Cl5 C02 Cl6 99.2(16) . . ?
Cl5 C02 Cl4 106.5(14) . . ?
Cl6 C02 Cl4 93.3(15) . . ?
Cl5 C02 H02 117.9 . . ?
Cl6 C02 H02 117.9 . . ?
Cl4 C02 H02 117.9 . . ?


