#------------------------------------------------------------------------------
#$Date: 2021-07-08 12:11:49 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564051
loop_
_publ_author_name
'Barik, Chandan Kr'
'Ganguly, Rakesh'
'Garcia, Felipe'
'Leong, Weng Kee'
_publ_section_title
;
 Encapsulating ruthenium in silica using a single source precursor:
 Differing outcomes for a cycloaddition reaction
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119833
_journal_paper_doi               10.1016/j.ica.2020.119833
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C56.66 H65.32 Cl1.32 O16 P2 Ru2 Si2'
_chemical_formula_weight         1369.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                99.0370(16)
_cell_angle_beta                 98.5968(17)
_cell_angle_gamma                117.3761(14)
_cell_formula_units_Z            2
_cell_length_a                   12.6618(4)
_cell_length_b                   13.7592(4)
_cell_length_c                   20.8909(6)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.35
_cell_volume                     3088.14(17)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            109581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.169
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1403
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         19922
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+4.7944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14928
_reflns_number_total             19922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lwk501.cif
_cod_data_source_block           lwk501
_cod_original_cell_volume        3088.13(16)
_cod_database_code               1564051
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.63364(2) 0.57999(2) 0.25284(2) 0.01345(5) Uani 1 1 d . . . . .
Ru2 Ru 0.70893(2) 0.67492(2) 0.15127(2) 0.01423(5) Uani 1 1 d . . . . .
C1 C 0.4804(3) 0.4695(2) 0.20074(13) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.6886(3) 0.4786(2) 0.23513(13) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.7297(2) 0.5573(2) 0.11195(13) 0.0204(5) Uani 1 1 d . . . . .
C4 C 0.5524(3) 0.6001(2) 0.09573(13) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.8931(2) 0.7715(2) 0.28272(13) 0.0195(5) Uani 1 1 d . . . . .
C6 C 1.0155(3) 0.8662(3) 0.32812(15) 0.0317(7) Uani 1 1 d . . . . .
H6A H 1.0827 0.8672 0.3087 0.038 Uiso 1 1 calc R U . . .
H6B H 1.0183 0.9395 0.3294 0.038 Uiso 1 1 calc R U . . .
O15 O 1.03681(19) 0.85543(18) 0.39475(11) 0.0309(5) Uani 1 1 d . . . . .
C8 C 1.1514(4) 0.8955(4) 0.5504(2) 0.0520(10) Uani 1 1 d . . . . .
H8A H 1.1142 0.9396 0.5347 0.062 Uiso 1 1 calc R U . . .
H8B H 1.2415 0.9463 0.5661 0.062 Uiso 1 1 calc R U . . .
C9 C 1.1030(4) 0.8539(5) 0.6068(2) 0.0644(13) Uani 1 1 d . . . . .
H9A H 1.0158 0.7965 0.5902 0.097 Uiso 1 1 calc R U . . .
H9B H 1.1123 0.9173 0.6406 0.097 Uiso 1 1 calc R U . . .
H9C H 1.1489 0.8204 0.6269 0.097 Uiso 1 1 calc R U . . .
C10 C 1.3489(4) 0.8464(4) 0.4127(2) 0.0519(10) Uani 1 1 d . . . . .
H10A H 1.3302 0.7805 0.3767 0.062 Uiso 1 1 calc R U . . .
H10B H 1.3585 0.8272 0.4562 0.062 Uiso 1 1 calc R U . . .
C11 C 1.4650(4) 0.9473(4) 0.4118(2) 0.0614(12) Uani 1 1 d . . . . .
H11A H 1.4565 0.9632 0.3678 0.092 Uiso 1 1 calc R U . . .
H11B H 1.5333 0.9319 0.4206 0.092 Uiso 1 1 calc R U . . .
H11C H 1.4813 1.0129 0.4465 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9553(3) 0.5798(3) 0.3891(2) 0.0445(9) Uani 1 1 d . . . . .
H12A H 0.8823 0.5800 0.3645 0.053 Uiso 1 1 calc R U . . .
H12B H 0.9553 0.5897 0.4371 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9509(4) 0.4711(3) 0.3625(2) 0.0480(10) Uani 1 1 d . . . . .
H13A H 0.9546 0.4635 0.3156 0.072 Uiso 1 1 calc R U . . .
H13B H 0.8741 0.4081 0.3655 0.072 Uiso 1 1 calc R U . . .
H13C H 1.0209 0.4699 0.3889 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6232(2) 0.7900(2) 0.24858(13) 0.0177(5) Uani 1 1 d . . . . .
C15 C 0.6031(3) 0.8842(2) 0.28155(16) 0.0277(6) Uani 1 1 d . . . . .
H15A H 0.5141 0.8538 0.2775 0.033 Uiso 1 1 calc R U . . .
H15B H 0.6449 0.9099 0.3299 0.033 Uiso 1 1 calc R U . . .
O16 O 0.6467(2) 0.97791(17) 0.25394(11) 0.0292(5) Uani 1 1 d . . . . .
C17 C 0.4705(3) 0.8481(3) 0.08929(17) 0.0389(8) Uani 1 1 d . . . . .
H17A H 0.5309 0.8236 0.1023 0.047 Uiso 1 1 calc R U . . .
H17B H 0.5033 0.9033 0.0623 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3511(3) 0.7487(3) 0.0493(2) 0.0471(9) Uani 1 1 d . . . . .
H18A H 0.3193 0.6945 0.0762 0.071 Uiso 1 1 calc R U . . .
H18B H 0.3634 0.7123 0.0090 0.071 Uiso 1 1 calc R U . . .
H18C H 0.2921 0.7739 0.0362 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3768(4) 1.0511(4) 0.2313(2) 0.0442(9) Uani 1 1 d . . . . .
H19A H 0.3189 0.9855 0.1931 0.053 Uiso 1 1 calc R U . . .
H19B H 0.4020 1.1209 0.2156 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3146(4) 1.0554(5) 0.2870(3) 0.0624(13) Uani 1 1 d . . . . .
H20A H 0.2876 0.9852 0.3015 0.094 Uiso 1 1 calc R U . . .
H20B H 0.2432 1.0637 0.2709 0.094 Uiso 1 1 calc R U . . .
H20C H 0.3725 1.1201 0.3249 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7635(3) 1.1910(3) 0.2069(2) 0.0397(8) Uani 1 1 d . . . . .
H21A H 0.8108 1.1588 0.2283 0.048 Uiso 1 1 calc R U . . .
H21B H 0.7645 1.2491 0.2420 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8205(4) 1.2436(4) 0.1546(3) 0.0597(12) Uani 1 1 d . . . . .
H22A H 0.8324 1.1893 0.1245 0.090 Uiso 1 1 calc R U . . .
H22B H 0.9002 1.3116 0.1763 0.090 Uiso 1 1 calc R U . . .
H22C H 0.7663 1.2643 0.1288 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6302(2) 0.4561(2) 0.39457(13) 0.0194(5) Uani 1 1 d . . . . .
C24 C 0.6034(3) 0.3529(2) 0.35414(15) 0.0254(6) Uani 1 1 d . . . . .
H24 H 0.5600 0.3305 0.3085 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6392(3) 0.2824(3) 0.37961(17) 0.0338(7) Uani 1 1 d . . . . .
H25 H 0.6189 0.2116 0.3517 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7045(3) 0.3156(3) 0.44566(18) 0.0380(8) Uani 1 1 d . . . . .
H26 H 0.7314 0.2686 0.4629 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7305(3) 0.4168(3) 0.48652(16) 0.0325(7) Uani 1 1 d . . . . .
H27 H 0.7738 0.4386 0.5322 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6938(3) 0.4870(3) 0.46146(14) 0.0245(6) Uani 1 1 d . . . . .
H28 H 0.7121 0.5566 0.4901 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4154(2) 0.4704(2) 0.34811(13) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.3459(3) 0.5089(2) 0.31352(15) 0.0245(6) Uani 1 1 d . . . . .
H30 H 0.3845 0.5697 0.2937 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2207(3) 0.4590(3) 0.30787(17) 0.0306(6) Uani 1 1 d . . . . .
H31 H 0.1739 0.4862 0.2847 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1637(3) 0.3697(3) 0.33589(15) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.0777 0.3357 0.3320 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2312(3) 0.3302(2) 0.36932(15) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.1916 0.2681 0.3879 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3574(3) 0.3804(2) 0.37613(13) 0.0222(5) Uani 1 1 d . . . . .
H34 H 0.4038 0.3533 0.3998 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6350(2) 0.6697(2) 0.42586(13) 0.0192(5) Uani 1 1 d . . . . .
C36 C 0.5555(3) 0.6888(2) 0.45820(14) 0.0237(6) Uani 1 1 d . . . . .
H36 H 0.4700 0.6355 0.4447 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5996(3) 0.7852(3) 0.51016(15) 0.0291(6) Uani 1 1 d . . . . .
H37 H 0.5445 0.7970 0.5322 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7236(3) 0.8637(2) 0.52982(15) 0.0307(7) Uani 1 1 d . . . . .
H38 H 0.7538 0.9301 0.5649 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8037(3) 0.8452(2) 0.49815(15) 0.0296(6) Uani 1 1 d . . . . .
H39 H 0.8892 0.8985 0.5121 0.035 Uiso 1 1 calc R U . . .
C40 C 0.7603(3) 0.7495(2) 0.44616(14) 0.0248(6) Uani 1 1 d . . . . .
H40 H 0.8158 0.7381 0.4243 0.030 Uiso 1 1 calc R U . . .
C41 C 0.8850(2) 0.7351(2) 0.03233(13) 0.0203(5) Uani 1 1 d . . . . .
C42 C 0.9662(3) 0.7076(3) 0.06670(17) 0.0305(7) Uani 1 1 d . . . . .
H42 H 0.9839 0.7233 0.1142 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0212(3) 0.6577(3) 0.0323(2) 0.0405(8) Uani 1 1 d . . . . .
H43 H 1.0767 0.6395 0.0562 0.049 Uiso 1 1 calc R U . . .
C44 C 0.9957(4) 0.6342(3) -0.0366(2) 0.0472(10) Uani 1 1 d . . . . .
H44 H 1.0336 0.5999 -0.0602 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9155(4) 0.6605(4) -0.07112(19) 0.0478(10) Uani 1 1 d . . . . .
H45 H 0.8978 0.6439 -0.1186 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8600(3) 0.7113(3) -0.03686(16) 0.0339(7) Uani 1 1 d . . . . .
H46 H 0.8048 0.7296 -0.0610 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7256(2) 0.8330(2) 0.02325(13) 0.0196(5) Uani 1 1 d . . . . .
C48 C 0.7601(3) 0.9447(2) 0.02273(14) 0.0244(6) Uani 1 1 d . . . . .
H48 H 0.8338 1.0049 0.0528 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6871(3) 0.9682(3) -0.02158(16) 0.0325(7) Uani 1 1 d . . . . .
H49 H 0.7111 1.0445 -0.0218 0.039 Uiso 1 1 calc R U . . .
C50 C 0.5797(3) 0.8810(3) -0.06538(16) 0.0323(7) Uani 1 1 d . . . . .
H50 H 0.5292 0.8973 -0.0951 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5459(3) 0.7707(3) -0.06583(15) 0.0296(6) Uani 1 1 d . . . . .
H51 H 0.4731 0.7109 -0.0967 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6175(3) 0.7457(2) -0.02142(13) 0.0235(6) Uani 1 1 d . . . . .
H52 H 0.5927 0.6692 -0.0216 0.028 Uiso 1 1 calc R U . . .
C53 C 0.9440(2) 0.9364(2) 0.12830(13) 0.0187(5) Uani 1 1 d . . . . .
C54 C 1.0509(3) 0.9871(2) 0.10657(14) 0.0236(6) Uani 1 1 d . . . . .
H54 H 1.0606 0.9464 0.0689 0.028 Uiso 1 1 calc R U . . .
C55 C 1.1432(3) 1.0966(3) 0.13962(16) 0.0289(6) Uani 1 1 d . . . . .
H55 H 1.2159 1.1305 0.1245 0.035 Uiso 1 1 calc R U . . .
C56 C 1.1297(3) 1.1564(2) 0.19429(16) 0.0295(6) Uani 1 1 d . . . . .
H56 H 1.1925 1.2316 0.2166 0.035 Uiso 1 1 calc R U . . .
C57 C 1.0236(3) 1.1060(2) 0.21668(15) 0.0289(6) Uani 1 1 d . . . . .
H57 H 1.0145 1.1468 0.2546 0.035 Uiso 1 1 calc R U . . .
C58 C 0.9310(3) 0.9965(2) 0.18386(14) 0.0239(6) Uani 1 1 d . . . . .
H58 H 0.8588 0.9625 0.1993 0.029 Uiso 1 1 calc R U . . .
O1 O 0.3852(2) 0.39884(19) 0.16928(11) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.7221(2) 0.4145(2) 0.22371(12) 0.0374(6) Uani 1 1 d . . . . .
O3 O 0.7385(2) 0.48219(18) 0.08673(11) 0.0306(5) Uani 1 1 d . . . . .
O4 O 0.45437(19) 0.55264(18) 0.06150(11) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.81196(17) 0.71230(16) 0.30922(9) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.88423(16) 0.76404(16) 0.22127(9) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.58144(18) 0.70548(16) 0.27175(10) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.67939(17) 0.80398(15) 0.20327(9) 0.0191(4) Uani 1 1 d . . . . .
O9 O 1.1249(3) 0.8050(2) 0.49741(13) 0.0487(7) Uani 1 1 d . . . . .
O10 O 1.2509(2) 0.8713(2) 0.40303(14) 0.0425(6) Uani 1 1 d . . . . .
O11 O 1.0654(2) 0.6701(2) 0.38113(14) 0.0463(6) Uani 1 1 d . . . . .
O12 O 0.4503(2) 0.8999(2) 0.14815(12) 0.0388(6) Uani 1 1 d . . . . .
O13 O 0.4828(2) 1.0412(2) 0.25544(12) 0.0355(5) Uani 1 1 d . . . . .
O14 O 0.6406(2) 1.1042(2) 0.17591(13) 0.0399(6) Uani 1 1 d . . . . .
P1 P 0.58103(6) 0.54436(5) 0.35727(3) 0.01557(12) Uani 1 1 d . . . . .
P2 P 0.81471(6) 0.79740(5) 0.08249(3) 0.01608(12) Uani 1 1 d . . . . .
Si1 Si 1.11993(8) 0.80073(8) 0.41980(5) 0.0338(2) Uani 1 1 d . . . . .
Si2 Si 0.55501(8) 1.00576(7) 0.20733(4) 0.02693(17) Uani 1 1 d . . . . .
C1S C 0.1064(16) 0.6745(13) 0.2344(13) 0.0280(19) Uiso 0.186(3) 1 d D U P A 1
H1S1 H 0.0606 0.7162 0.2302 0.034 Uiso 0.186(3) 1 calc R U P A 1
H1S2 H 0.1289 0.6771 0.2824 0.034 Uiso 0.186(3) 1 calc R U P A 1
Cl1S Cl 0.0106(5) 0.5341(5) 0.1893(3) 0.0409(6) Uiso 0.186(3) 1 d D U P A 1
Cl2S Cl 0.2399(5) 0.7428(5) 0.2086(3) 0.0409(6) Uiso 0.186(3) 1 d D U P A 1
C1S C 0.1236(13) 0.6821(17) 0.2383(15) 0.0280(19) Uiso 0.176(3) 1 d D U P B 2
H1S3 H 0.1366 0.6911 0.2872 0.034 Uiso 0.176(3) 1 calc R U P B 2
H1S4 H 0.1074 0.7425 0.2278 0.034 Uiso 0.176(3) 1 calc R U P B 2
Cl1S Cl -0.0034(7) 0.5519(7) 0.1976(5) 0.0409(6) Uiso 0.176(3) 1 d D U P B 2
Cl2S Cl 0.2581(5) 0.6995(7) 0.2157(3) 0.0409(6) Uiso 0.176(3) 1 d D U P B 2
C1S C 0.1581(10) 0.6928(11) 0.2257(8) 0.0280(19) Uiso 0.211(3) 1 d D U P C 3
H1S5 H 0.1622 0.7520 0.2031 0.034 Uiso 0.211(3) 1 calc R U P C 3
H1S6 H 0.1779 0.7248 0.2746 0.034 Uiso 0.211(3) 1 calc R U P C 3
Cl1S Cl 0.0079(7) 0.5741(6) 0.1986(4) 0.0409(6) Uiso 0.211(3) 1 d D U P C 3
Cl2S Cl 0.2657(4) 0.6535(5) 0.2075(3) 0.0409(6) Uiso 0.211(3) 1 d D U P C 3
C1S C 0.2133(19) 0.7031(19) 0.202(2) 0.0280(19) Uiso 0.087(2) 1 d D U P D 4
H1S7 H 0.2147 0.7439 0.1672 0.034 Uiso 0.087(2) 1 calc R U P D 4
H1S8 H 0.2594 0.7602 0.2459 0.034 Uiso 0.087(2) 1 calc R U P D 4
Cl1S Cl 0.0620(11) 0.6184(11) 0.2047(6) 0.0409(6) Uiso 0.087(2) 1 d D U P D 4
Cl2S Cl 0.2848(9) 0.6238(9) 0.1862(6) 0.0409(6) Uiso 0.087(2) 1 d D U P D 4
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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'
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
C2 Ru1 C1 88.40(13) . .
C2 Ru1 O7 175.98(10) . .
C1 Ru1 O7 94.38(11) . .
C2 Ru1 O5 92.52(11) . .
C1 Ru1 O5 177.09(10) . .
O7 Ru1 O5 84.57(8) . .
C2 Ru1 P1 98.64(8) . .
C1 Ru1 P1 93.56(8) . .
O7 Ru1 P1 84.10(5) . .
O5 Ru1 P1 89.03(5) . .
C2 Ru1 Ru2 93.39(8) . .
C1 Ru1 Ru2 95.00(8) . .
O7 Ru1 Ru2 83.49(5) . .
O5 Ru1 Ru2 82.20(5) . .
P1 Ru1 Ru2 165.416(18) . .
C4 Ru2 C3 87.95(12) . .
C4 Ru2 O6 175.76(10) . .
C3 Ru2 O6 95.17(10) . .
C4 Ru2 O8 92.15(10) . .
C3 Ru2 O8 175.09(9) . .
O6 Ru2 O8 84.49(7) . .
C4 Ru2 P2 98.57(8) . .
C3 Ru2 P2 94.20(8) . .
O6 Ru2 P2 84.07(5) . .
O8 Ru2 P2 90.64(5) . .
C4 Ru2 Ru1 93.44(8) . .
C3 Ru2 Ru1 92.96(8) . .
O6 Ru2 Ru1 83.56(5) . .
O8 Ru2 Ru1 82.14(5) . .
P2 Ru2 Ru1 166.215(18) . .
O1 C1 Ru1 178.2(3) . .
O2 C2 Ru1 179.4(3) . .
O3 C3 Ru2 177.8(3) . .
O4 C4 Ru2 179.2(3) . .
O5 C5 O6 127.0(2) . .
O5 C5 C6 118.4(2) . .
O6 C5 C6 114.5(2) . .
O15 C6 C5 113.6(2) . .
C6 O15 Si1 122.0(2) . .
O9 C8 C9 110.8(4) . .
O10 C10 C11 109.1(3) . .
O11 C12 C13 108.3(3) . .
O7 C14 O8 127.2(2) . .
O7 C14 C15 113.8(2) . .
O8 C14 C15 119.0(2) . .
O16 C15 C14 113.7(2) . .
C15 O16 Si2 122.3(2) . .
O12 C17 C18 108.5(3) . .
O13 C19 C20 109.4(3) . .
O14 C21 C22 108.7(3) . .
C24 C23 C28 118.4(3) . .
C24 C23 P1 118.3(2) . .
C28 C23 P1 123.3(2) . .
C25 C24 C23 120.9(3) . .
C26 C25 C24 119.8(3) . .
C27 C26 C25 119.9(3) . .
C26 C27 C28 120.4(3) . .
C27 C28 C23 120.4(3) . .
C30 C29 C34 119.3(2) . .
C30 C29 P1 118.04(19) . .
C34 C29 P1 122.6(2) . .
C31 C30 C29 120.2(3) . .
C32 C31 C30 120.2(3) . .
C33 C32 C31 119.9(3) . .
C32 C33 C34 120.5(3) . .
C33 C34 C29 119.8(3) . .
C36 C35 C40 118.8(3) . .
C36 C35 P1 122.2(2) . .
C40 C35 P1 119.0(2) . .
C35 C36 C37 120.7(3) . .
C38 C37 C36 120.1(3) . .
C37 C38 C39 119.7(3) . .
C38 C39 C40 120.6(3) . .
C39 C40 C35 120.2(3) . .
C46 C41 C42 118.9(3) . .
C46 C41 P2 124.2(2) . .
C42 C41 P2 116.9(2) . .
C43 C42 C41 120.5(3) . .
C44 C43 C42 120.2(3) . .
C45 C44 C43 119.9(3) . .
C44 C45 C46 120.3(3) . .
C41 C46 C45 120.1(3) . .
C48 C47 C52 119.0(3) . .
C48 C47 P2 122.1(2) . .
C52 C47 P2 118.8(2) . .
C49 C48 C47 120.3(3) . .
C50 C49 C48 120.2(3) . .
C51 C50 C49 119.9(3) . .
C50 C51 C52 120.6(3) . .
C51 C52 C47 120.0(3) . .
C54 C53 C58 119.3(2) . .
C54 C53 P2 122.1(2) . .
C58 C53 P2 118.5(2) . .
C55 C54 C53 120.4(3) . .
C56 C55 C54 120.2(3) . .
C55 C56 C57 119.8(3) . .
C58 C57 C56 120.3(3) . .
C57 C58 C53 120.1(3) . .
C5 O5 Ru1 123.09(17) . .
C5 O6 Ru2 120.65(16) . .
C14 O7 Ru1 121.52(17) . .
C14 O8 Ru2 122.31(16) . .
C8 O9 Si1 129.4(3) . .
C10 O10 Si1 125.0(2) . .
C12 O11 Si1 122.8(3) . .
C17 O12 Si2 125.5(2) . .
C19 O13 Si2 123.9(2) . .
C21 O14 Si2 126.2(2) . .
C23 P1 C29 103.04(12) . .
C23 P1 C35 104.15(12) . .
C29 P1 C35 102.63(12) . .
C23 P1 Ru1 116.84(9) . .
C29 P1 Ru1 112.44(9) . .
C35 P1 Ru1 115.98(8) . .
C41 P2 C47 105.18(12) . .
C41 P2 C53 103.02(13) . .
C47 P2 C53 102.29(12) . .
C41 P2 Ru2 110.75(9) . .
C47 P2 Ru2 118.28(9) . .
C53 P2 Ru2 115.71(8) . .
O9 Si1 O11 106.82(15) . .
O9 Si1 O10 115.64(15) . .
O11 Si1 O10 106.50(15) . .
O9 Si1 O15 107.70(15) . .
O11 Si1 O15 114.09(14) . .
O10 Si1 O15 106.33(13) . .
O12 Si2 O14 109.57(14) . .
O12 Si2 O13 105.69(13) . .
O14 Si2 O13 114.56(14) . .
O12 Si2 O16 114.61(13) . .
O14 Si2 O16 106.08(13) . .
O13 Si2 O16 106.54(12) . .
Cl2S C1S Cl1S 113.8(9) . .
Cl1S C1S Cl2S 113.0(9) . .
Cl2S C1S Cl1S 110.4(7) . .
Cl2S C1S Cl1S 111.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C2 1.838(3) .
Ru1 C1 1.843(3) .
Ru1 O7 2.1184(19) .
Ru1 O5 2.1333(18) .
Ru1 P1 2.4317(6) .
Ru1 Ru2 2.7291(3) .
Ru2 C4 1.843(3) .
Ru2 C3 1.845(3) .
Ru2 O6 2.1289(18) .
Ru2 O8 2.1446(18) .
Ru2 P2 2.4410(6) .
C1 O1 1.146(3) .
C2 O2 1.149(4) .
C3 O3 1.144(3) .
C4 O4 1.149(3) .
C5 O5 1.252(3) .
C5 O6 1.256(3) .
C5 C6 1.522(4) .
C6 O15 1.422(3) .
O15 Si1 1.623(2) .
C8 O9 1.401(5) .
C8 C9 1.481(6) .
C10 O10 1.428(5) .
C10 C11 1.492(6) .
C12 O11 1.435(4) .
C12 C13 1.483(5) .
C14 O7 1.246(3) .
C14 O8 1.254(3) .
C14 C15 1.515(4) .
C15 O16 1.405(3) .
O16 Si2 1.622(2) .
C17 O12 1.438(4) .
C17 C18 1.488(5) .
C19 O13 1.436(4) .
C19 C20 1.508(5) .
C21 O14 1.419(4) .
C21 C22 1.497(5) .
C23 C24 1.393(4) .
C23 C28 1.394(4) .
C23 P1 1.821(3) .
C24 C25 1.387(4) .
C25 C26 1.382(5) .
C26 C27 1.378(5) .
C27 C28 1.387(4) .
C29 C30 1.391(4) .
C29 C34 1.392(4) .
C29 P1 1.824(3) .
C30 C31 1.384(4) .
C31 C32 1.382(4) .
C32 C33 1.372(5) .
C33 C34 1.391(4) .
C35 C36 1.389(4) .
C35 C40 1.397(4) .
C35 P1 1.828(3) .
C36 C37 1.390(4) .
C37 C38 1.382(5) .
C38 C39 1.384(5) .
C39 C40 1.386(4) .
C41 C46 1.384(4) .
C41 C42 1.393(4) .
C41 P2 1.822(3) .
C42 C43 1.381(5) .
C43 C44 1.379(6) .
C44 C45 1.371(6) .
C45 C46 1.394(5) .
C47 C48 1.393(4) .
C47 C52 1.393(4) .
C47 P2 1.824(3) .
C48 C49 1.389(4) .
C49 C50 1.382(5) .
C50 C51 1.372(5) .
C51 C52 1.391(4) .
C53 C54 1.392(4) .
C53 C58 1.393(4) .
C53 P2 1.825(3) .
C54 C55 1.388(4) .
C55 C56 1.380(4) .
C56 C57 1.392(4) .
C57 C58 1.387(4) .
O9 Si1 1.604(3) .
O10 Si1 1.617(3) .
O11 Si1 1.611(3) .
O12 Si2 1.605(2) .
O13 Si2 1.617(2) .
O14 Si2 1.607(2) .
C1S Cl2S 1.733(12) .
C1S Cl1S 1.739(12) .
C1S Cl1S 1.727(12) .
C1S Cl2S 1.755(13) .
C1S Cl2S 1.750(11) .
C1S Cl1S 1.771(11) .
C1S Cl2S 1.735(15) .
C1S Cl1S 1.738(15) .
