# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ruan29cult
_database_code_depnum_ccdc_archive 'CCDC 1589937'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H44 Cl2 Os P2 Si, C H2 Cl2'
_chemical_formula_sum            'C49 H46 Cl4 Os P2 Si'
_chemical_formula_weight         1056.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Os Cl2 P2 C42 Si C4 H50'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           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                   11.60758(19)
_cell_length_b                   16.9798(3)
_cell_length_c                   22.4892(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.8290(15)
_cell_angle_gamma                90
_cell_volume                     4416.77(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4990
_cell_measurement_theta_min      3.9440
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    8.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13755
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 178.00   1.00    4.00    --  110.57  30.00 -60.00   98
  2  ω    -70.00  31.00   1.00    2.00    --  -40.57  57.00-120.00  101
  3  ω   -117.00 -14.00   1.00    2.00    --  -40.57 -37.00  30.00  103
  4  ω    100.00 176.00   1.00    4.00    --  110.57 111.00 120.00   76
  5  ω     85.00 178.00   1.00    4.00    --  110.57  45.00-120.00   93
  6  ω     37.00 141.00   1.00    4.00    --  110.57 -61.00  30.00  104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017044000
_diffrn_orient_matrix_UB_12      -0.0019740000
_diffrn_orient_matrix_UB_13      -0.0685599000
_diffrn_orient_matrix_UB_21      -0.0638314000
_diffrn_orient_matrix_UB_22      -0.0796471000
_diffrn_orient_matrix_UB_23      -0.0009698000
_diffrn_orient_matrix_UB_31      -0.1167679000
_diffrn_orient_matrix_UB_32      0.0435387000
_diffrn_orient_matrix_UB_33      -0.0050352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6008
_reflns_number_total             7871
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.003
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Os1 Os 0.23081(2) 0.66085(2) 0.13712(2) 0.01439(7) Uani 1 1 d . . . . .
Cl1 Cl 0.26900(12) 0.64206(8) 0.03208(6) 0.0193(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44205(11) 0.66657(9) 0.16278(6) 0.0202(3) Uani 1 1 d . . . . .
P1 P 0.23806(13) 0.51959(9) 0.15052(6) 0.0167(3) Uani 1 1 d . . . . .
P2 P 0.22857(12) 0.80075(9) 0.11865(6) 0.0156(3) Uani 1 1 d . . . . .
Si1 Si 0.07724(16) 0.68303(10) 0.32141(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.1601(5) 0.6738(3) 0.2060(2) 0.0170(12) Uani 1 1 d . . . . .
C2 C 0.0674(5) 0.6767(3) 0.2373(3) 0.0203(13) Uani 1 1 d . . . . .
C3 C -0.0389(5) 0.6672(4) 0.1982(3) 0.0225(13) Uani 1 1 d . . . . .
C4 C -0.0365(5) 0.6572(4) 0.1353(3) 0.0218(12) Uani 1 1 d . . . . .
C5 C 0.0679(5) 0.6540(3) 0.1062(3) 0.0177(12) Uani 1 1 d . . . . .
H5 H 0.0564 0.6474 0.0642 0.021 Uiso 1 1 calc R . . . .
C6 C -0.1483(5) 0.6683(4) 0.2216(3) 0.0261(14) Uani 1 1 d . . . . .
H6 H -0.1525 0.6745 0.2633 0.031 Uiso 1 1 calc R . . . .
C7 C -0.2491(5) 0.6604(4) 0.1849(3) 0.0277(14) Uani 1 1 d . . . . .
H7 H -0.3214 0.6618 0.2018 0.033 Uiso 1 1 calc R . . . .
C8 C -0.2467(6) 0.6505(4) 0.1234(3) 0.0334(16) Uani 1 1 d . . . . .
H8 H -0.3166 0.6450 0.0986 0.040 Uiso 1 1 calc R . . . .
C9 C -0.1435(5) 0.6487(4) 0.0995(3) 0.0231(13) Uani 1 1 d . . . . .
H9 H -0.1422 0.6416 0.0577 0.028 Uiso 1 1 calc R . . . .
C10 C 0.0449(7) 0.5845(4) 0.3518(3) 0.0388(18) Uani 1 1 d . . . . .
H10A H -0.0324 0.5677 0.3358 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.0476 0.5873 0.3954 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.1024 0.5464 0.3402 0.058 Uiso 1 1 calc GR . . . .
C11 C -0.0267(6) 0.7560(4) 0.3486(3) 0.0358(17) Uani 1 1 d . . . . .
H11A H -0.0327 0.8014 0.3216 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.0009 0.7735 0.3888 0.054 Uiso 1 1 calc GR . . . .
H11C H -0.1029 0.7314 0.3496 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.2257(6) 0.7136(4) 0.3496(3) 0.0298(15) Uani 1 1 d . . . . .
H12A H 0.2823 0.6788 0.3329 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.2340 0.7100 0.3932 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.2392 0.7680 0.3374 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.0913(5) 0.4809(3) 0.1440(3) 0.0175(12) Uani 1 1 d . . . . .
C22 C 0.0325(5) 0.4725(3) 0.0873(3) 0.0230(13) Uani 1 1 d . . . . .
H22 H 0.0727 0.4805 0.0527 0.028 Uiso 1 1 calc R . . . .
C23 C -0.0839(5) 0.4528(4) 0.0812(3) 0.0258(14) Uani 1 1 d . . . . .
H23 H -0.1231 0.4466 0.0427 0.031 Uiso 1 1 calc R . . . .
C24 C -0.1429(6) 0.4419(4) 0.1322(3) 0.0267(14) Uani 1 1 d . . . . .
H24 H -0.2225 0.4282 0.1283 0.032 Uiso 1 1 calc R . . . .
C25 C -0.0860(5) 0.4510(4) 0.1883(3) 0.0249(14) Uani 1 1 d . . . . .
H25 H -0.1268 0.4435 0.2227 0.030 Uiso 1 1 calc R . . . .
C26 C 0.0320(5) 0.4712(4) 0.1947(3) 0.0215(13) Uani 1 1 d . . . . .
H26 H 0.0707 0.4781 0.2333 0.026 Uiso 1 1 calc R . . . .
C31 C 0.2995(5) 0.4840(4) 0.2232(3) 0.0196(13) Uani 1 1 d . . . . .
C32 C 0.3074(6) 0.4025(4) 0.2334(3) 0.0279(15) Uani 1 1 d . . . . .
H32 H 0.2776 0.3666 0.2036 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3591(6) 0.3745(4) 0.2874(3) 0.0340(17) Uani 1 1 d . . . . .
H33 H 0.3665 0.3194 0.2943 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3995(6) 0.4274(4) 0.3308(3) 0.0309(16) Uani 1 1 d . . . . .
H34 H 0.4330 0.4085 0.3681 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3919(6) 0.5074(5) 0.3209(3) 0.0343(17) Uani 1 1 d . . . . .
H35 H 0.4209 0.5431 0.3511 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3418(5) 0.5362(4) 0.2666(3) 0.0250(14) Uani 1 1 d . . . . .
H36 H 0.3369 0.5913 0.2596 0.030 Uiso 1 1 calc R . . . .
C41 C 0.3175(5) 0.4617(3) 0.0992(3) 0.0199(13) Uani 1 1 d . . . . .
C42 C 0.2724(6) 0.3929(4) 0.0704(3) 0.0307(15) Uani 1 1 d . . . . .
H42 H 0.1969 0.3754 0.0771 0.037 Uiso 1 1 calc R . . . .
C43 C 0.3379(6) 0.3508(4) 0.0324(3) 0.0344(17) Uani 1 1 d . . . . .
H43 H 0.3044 0.3077 0.0103 0.041 Uiso 1 1 calc R . . . .
C44 C 0.4519(6) 0.3715(4) 0.0267(3) 0.0360(18) Uani 1 1 d . . . . .
H44 H 0.4985 0.3400 0.0032 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4976(5) 0.4384(4) 0.0553(3) 0.0224(13) Uani 1 1 d . . . . .
H45 H 0.5753 0.4533 0.0508 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4308(5) 0.4830(4) 0.0899(3) 0.0189(12) Uani 1 1 d . . . . .
H46 H 0.4625 0.5295 0.1081 0.023 Uiso 1 1 calc R . . . .
C51 C 0.0803(5) 0.8311(4) 0.0983(3) 0.0247(13) Uani 1 1 d . . . . .
C52 C 0.0096(5) 0.8587(4) 0.1403(3) 0.0276(15) Uani 1 1 d . . . . .
H52 H 0.0421 0.8681 0.1798 0.033 Uiso 1 1 calc R . . . .
C53 C -0.1063(6) 0.8729(4) 0.1264(4) 0.043(2) Uani 1 1 d . . . . .
H53 H -0.1529 0.8922 0.1559 0.052 Uiso 1 1 calc R . . . .
C54 C -0.1544(7) 0.8585(4) 0.0685(5) 0.049(2) Uani 1 1 d . . . . .
H54 H -0.2345 0.8674 0.0584 0.059 Uiso 1 1 calc R . . . .
C55 C -0.0857(6) 0.8317(5) 0.0264(4) 0.0419(19) Uani 1 1 d . . . . .
H55 H -0.1189 0.8233 -0.0132 0.050 Uiso 1 1 calc R . . . .
C56 C 0.0308(6) 0.8165(4) 0.0396(3) 0.0319(16) Uani 1 1 d . . . . .
H56 H 0.0767 0.7967 0.0100 0.038 Uiso 1 1 calc R . . . .
C61 C 0.2805(5) 0.8661(4) 0.1797(3) 0.0191(12) Uani 1 1 d . . . . .
C62 C 0.3343(5) 0.8364(4) 0.2324(3) 0.0212(12) Uani 1 1 d . . . . .
H62 H 0.3392 0.7810 0.2382 0.025 Uiso 1 1 calc R . . . .
C63 C 0.3815(5) 0.8869(4) 0.2771(3) 0.0246(14) Uani 1 1 d . . . . .
H63 H 0.4188 0.8659 0.3129 0.030 Uiso 1 1 calc R . . . .
C64 C 0.3737(5) 0.9673(4) 0.2691(3) 0.0246(14) Uani 1 1 d . . . . .
H64 H 0.4062 1.0019 0.2992 0.030 Uiso 1 1 calc R . . . .
C65 C 0.3176(5) 0.9978(4) 0.2164(3) 0.0252(14) Uani 1 1 d . . . . .
H65 H 0.3110 1.0532 0.2109 0.030 Uiso 1 1 calc R . . . .
C66 C 0.2719(5) 0.9470(4) 0.1723(3) 0.0229(13) Uani 1 1 d . . . . .
H66 H 0.2342 0.9679 0.1366 0.028 Uiso 1 1 calc R . . . .
C71 C 0.3098(5) 0.8392(4) 0.0585(3) 0.0209(12) Uani 1 1 d . . . . .
C72 C 0.4208(5) 0.8096(4) 0.0527(3) 0.0219(13) Uani 1 1 d . . . . .
H72 H 0.4489 0.7657 0.0757 0.026 Uiso 1 1 calc R . . . .
C73 C 0.4899(6) 0.8456(4) 0.0123(3) 0.0256(14) Uani 1 1 d . . . . .
H73 H 0.5658 0.8264 0.0087 0.031 Uiso 1 1 calc R . . . .
C74 C 0.4499(6) 0.9081(4) -0.0221(3) 0.0275(15) Uani 1 1 d . . . . .
H74 H 0.4981 0.9318 -0.0492 0.033 Uiso 1 1 calc R . . . .
C75 C 0.3400(6) 0.9364(4) -0.0175(3) 0.0307(15) Uani 1 1 d . . . . .
H75 H 0.3116 0.9787 -0.0422 0.037 Uiso 1 1 calc R . . . .
C76 C 0.2699(6) 0.9034(4) 0.0235(3) 0.0248(14) Uani 1 1 d . . . . .
H76 H 0.1952 0.9245 0.0276 0.030 Uiso 1 1 calc R . . . .
Cl1S Cl 0.53737(17) 0.69648(11) 0.29693(8) 0.0394(4) Uani 1 1 d . . . . .
Cl2S Cl 0.69370(16) 0.65057(15) 0.39975(8) 0.0515(6) Uani 1 1 d . . . . .
C1S C 0.5823(8) 0.7187(5) 0.3708(4) 0.051(2) Uani 1 1 d . . . . .
H1SA H 0.5154 0.7156 0.3953 0.061 Uiso 1 1 calc R . . . .
H1SB H 0.6127 0.7732 0.3733 0.061 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
Os1 Cl1 2.4608(13) . ?
Os1 Cl2 2.4731(13) . ?
Os1 P1 2.4180(15) . ?
Os1 P2 2.4114(15) . ?
Os1 C1 1.826(6) . ?
Os1 C5 1.963(6) . ?
P1 C21 1.821(6) . ?
P1 C31 1.830(6) . ?
P1 C41 1.824(6) . ?
P2 C51 1.818(6) . ?
P2 C61 1.828(6) . ?
P2 C71 1.834(6) . ?
Si1 C2 1.887(6) . ?
Si1 C10 1.858(7) . ?
Si1 C11 1.868(7) . ?
Si1 C12 1.859(7) . ?
C1 C2 1.337(8) . ?
C2 C3 1.463(9) . ?
C3 C4 1.427(9) . ?
C3 C6 1.415(8) . ?
C4 C5 1.425(8) . ?
C4 C9 1.430(8) . ?
C6 C7 1.380(9) . ?
C7 C8 1.397(10) . ?
C8 C9 1.353(9) . ?
C21 C22 1.403(8) . ?
C21 C26 1.390(8) . ?
C22 C23 1.387(9) . ?
C23 C24 1.397(9) . ?
C24 C25 1.382(9) . ?
C25 C26 1.408(9) . ?
C31 C32 1.405(9) . ?
C31 C36 1.378(9) . ?
C32 C33 1.392(9) . ?
C33 C34 1.381(10) . ?
C34 C35 1.378(10) . ?
C35 C36 1.397(9) . ?
C41 C42 1.414(9) . ?
C41 C46 1.396(8) . ?
C42 C43 1.388(10) . ?
C43 C44 1.386(10) . ?
C44 C45 1.389(9) . ?
C45 C46 1.373(8) . ?
C51 C52 1.384(9) . ?
C51 C56 1.415(9) . ?
C52 C53 1.377(9) . ?
C53 C54 1.395(12) . ?
C54 C55 1.367(12) . ?
C55 C56 1.385(10) . ?
C61 C62 1.388(8) . ?
C61 C66 1.387(9) . ?
C62 C63 1.398(8) . ?
C63 C64 1.379(9) . ?
C64 C65 1.404(9) . ?
C65 C66 1.385(8) . ?
C71 C72 1.400(9) . ?
C71 C76 1.400(9) . ?
C72 C73 1.402(9) . ?
C73 C74 1.370(9) . ?
C74 C75 1.376(10) . ?
C75 C76 1.396(9) . ?
Cl1S C1S 1.740(8) . ?
Cl2S C1S 1.815(9) . ?

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
Cl1 Os1 Cl2 88.51(5) . . ?
P1 Os1 Cl1 89.07(5) . . ?
P1 Os1 Cl2 89.23(5) . . ?
P2 Os1 Cl1 87.85(5) . . ?
P2 Os1 Cl2 89.86(5) . . ?
P2 Os1 P1 176.82(5) . . ?
C1 Os1 Cl1 163.74(18) . . ?
C1 Os1 Cl2 107.75(18) . . ?
C1 Os1 P1 91.54(18) . . ?
C1 Os1 P2 91.65(18) . . ?
C1 Os1 C5 79.5(2) . . ?
C5 Os1 Cl1 84.19(17) . . ?
C5 Os1 Cl2 172.70(17) . . ?
C5 Os1 P1 90.45(17) . . ?
C5 Os1 P2 90.06(17) . . ?
C21 P1 Os1 109.01(19) . . ?
C21 P1 C31 104.1(3) . . ?
C21 P1 C41 105.9(3) . . ?
C31 P1 Os1 116.5(2) . . ?
C41 P1 Os1 118.0(2) . . ?
C41 P1 C31 102.0(3) . . ?
C51 P2 Os1 108.6(2) . . ?
C51 P2 C61 105.2(3) . . ?
C51 P2 C71 104.3(3) . . ?
C61 P2 Os1 118.1(2) . . ?
C61 P2 C71 100.4(3) . . ?
C71 P2 Os1 118.6(2) . . ?
C10 Si1 C2 108.7(3) . . ?
C10 Si1 C11 108.7(3) . . ?
C10 Si1 C12 109.6(4) . . ?
C11 Si1 C2 112.3(3) . . ?
C12 Si1 C2 109.5(3) . . ?
C12 Si1 C11 108.0(3) . . ?
C2 C1 Os1 153.1(5) . . ?
C1 C2 Si1 123.2(5) . . ?
C1 C2 C3 110.7(5) . . ?
C3 C2 Si1 125.9(4) . . ?
C4 C3 C2 121.6(5) . . ?
C6 C3 C2 120.8(6) . . ?
C6 C3 C4 117.6(6) . . ?
C3 C4 C9 118.8(6) . . ?
C5 C4 C3 123.2(6) . . ?
C5 C4 C9 118.0(6) . . ?
C4 C5 Os1 131.8(5) . . ?
C7 C6 C3 121.3(6) . . ?
C6 C7 C8 121.1(6) . . ?
C9 C8 C7 119.2(6) . . ?
C8 C9 C4 122.0(6) . . ?
C22 C21 P1 119.3(4) . . ?
C26 C21 P1 120.1(5) . . ?
C26 C21 C22 119.9(5) . . ?
C23 C22 C21 120.6(6) . . ?
C22 C23 C24 119.4(6) . . ?
C25 C24 C23 120.3(6) . . ?
C24 C25 C26 120.4(6) . . ?
C21 C26 C25 119.3(6) . . ?
C32 C31 P1 119.1(5) . . ?
C36 C31 P1 120.6(5) . . ?
C36 C31 C32 120.2(6) . . ?
C33 C32 C31 119.8(7) . . ?
C34 C33 C32 119.3(7) . . ?
C35 C34 C33 121.0(7) . . ?
C34 C35 C36 120.2(7) . . ?
C31 C36 C35 119.5(6) . . ?
C42 C41 P1 123.2(5) . . ?
C46 C41 P1 119.2(5) . . ?
C46 C41 C42 117.5(6) . . ?
C43 C42 C41 120.4(6) . . ?
C44 C43 C42 120.3(6) . . ?
C43 C44 C45 119.6(6) . . ?
C46 C45 C44 120.1(6) . . ?
C45 C46 C41 121.8(6) . . ?
C52 C51 P2 121.8(5) . . ?
C52 C51 C56 118.5(6) . . ?
C56 C51 P2 119.1(5) . . ?
C53 C52 C51 121.9(7) . . ?
C52 C53 C54 119.2(8) . . ?
C55 C54 C53 119.6(7) . . ?
C54 C55 C56 121.9(8) . . ?
C55 C56 C51 118.7(7) . . ?
C62 C61 P2 121.1(5) . . ?
C66 C61 P2 119.7(5) . . ?
C66 C61 C62 119.1(6) . . ?
C61 C62 C63 120.8(6) . . ?
C64 C63 C62 119.7(6) . . ?
C63 C64 C65 119.8(6) . . ?
C66 C65 C64 119.8(6) . . ?
C65 C66 C61 120.8(6) . . ?
C72 C71 P2 118.4(5) . . ?
C72 C71 C76 119.4(6) . . ?
C76 C71 P2 121.7(5) . . ?
C71 C72 C73 119.0(6) . . ?
C74 C73 C72 121.2(6) . . ?
C73 C74 C75 120.0(6) . . ?
C74 C75 C76 120.3(6) . . ?
C75 C76 C71 120.0(6) . . ?
Cl1S C1S Cl2S 110.6(5) . . ?

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
Os1 P1 C21 C22 77.3(5) . . . . ?
Os1 P1 C21 C26 -92.9(5) . . . . ?
Os1 P1 C31 C32 -179.2(4) . . . . ?
Os1 P1 C31 C36 -1.8(5) . . . . ?
Os1 P1 C41 C42 -132.3(5) . . . . ?
Os1 P1 C41 C46 51.4(6) . . . . ?
Os1 P2 C51 C52 93.3(5) . . . . ?
Os1 P2 C51 C56 -78.2(5) . . . . ?
Os1 P2 C61 C62 8.7(5) . . . . ?
Os1 P2 C61 C66 -174.8(4) . . . . ?
Os1 P2 C71 C72 -43.3(6) . . . . ?
Os1 P2 C71 C76 144.8(5) . . . . ?
Os1 C1 C2 Si1 171.5(7) . . . . ?
Os1 C1 C2 C3 -3.4(13) . . . . ?
Cl1 Os1 C1 C2 5.9(16) . . . . ?
Cl2 Os1 C1 C2 -175.7(10) . . . . ?
P1 Os1 C1 C2 -86.1(11) . . . . ?
P1 C21 C22 C23 -171.8(5) . . . . ?
P1 C21 C26 C25 171.8(5) . . . . ?
P1 C31 C32 C33 176.8(5) . . . . ?
P1 C31 C36 C35 -177.8(5) . . . . ?
P1 C41 C42 C43 -179.1(6) . . . . ?
P1 C41 C46 C45 175.1(5) . . . . ?
P2 Os1 C1 C2 93.9(11) . . . . ?
P2 C51 C52 C53 -172.2(5) . . . . ?
P2 C51 C56 C55 172.9(5) . . . . ?
P2 C61 C62 C63 175.2(4) . . . . ?
P2 C61 C66 C65 -175.6(5) . . . . ?
P2 C71 C72 C73 -171.4(5) . . . . ?
P2 C71 C76 C75 173.0(5) . . . . ?
Si1 C2 C3 C4 -175.2(5) . . . . ?
Si1 C2 C3 C6 5.2(9) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C6 179.9(6) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C2 C3 C4 C9 -179.6(6) . . . . ?
C2 C3 C6 C7 179.1(6) . . . . ?
C3 C4 C5 Os1 0.4(10) . . . . ?
C3 C4 C9 C8 0.5(10) . . . . ?
C3 C6 C7 C8 0.5(11) . . . . ?
C4 C3 C6 C7 -0.4(10) . . . . ?
C5 Os1 C1 C2 4.1(11) . . . . ?
C5 C4 C9 C8 179.6(6) . . . . ?
C6 C3 C4 C5 -179.2(6) . . . . ?
C6 C3 C4 C9 0.0(9) . . . . ?
C6 C7 C8 C9 -0.1(11) . . . . ?
C7 C8 C9 C4 -0.4(11) . . . . ?
C9 C4 C5 Os1 -178.8(5) . . . . ?
C10 Si1 C2 C1 -103.2(6) . . . . ?
C10 Si1 C2 C3 70.8(6) . . . . ?
C11 Si1 C2 C1 136.5(5) . . . . ?
C11 Si1 C2 C3 -49.5(6) . . . . ?
C12 Si1 C2 C1 16.5(6) . . . . ?
C12 Si1 C2 C3 -169.4(5) . . . . ?
C21 P1 C31 C32 60.8(5) . . . . ?
C21 P1 C31 C36 -121.8(5) . . . . ?
C21 P1 C41 C42 -10.0(6) . . . . ?
C21 P1 C41 C46 173.8(5) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C21 C26 C25 1.7(9) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C25 C26 C21 -0.9(10) . . . . ?
C26 C21 C22 C23 -1.6(9) . . . . ?
C31 P1 C21 C22 -157.8(5) . . . . ?
C31 P1 C21 C26 32.0(6) . . . . ?
C31 P1 C41 C42 98.7(6) . . . . ?
C31 P1 C41 C46 -77.5(5) . . . . ?
C31 C32 C33 C34 1.6(10) . . . . ?
C32 C31 C36 C35 -0.4(9) . . . . ?
C32 C33 C34 C35 -1.6(10) . . . . ?
C33 C34 C35 C36 0.7(10) . . . . ?
C34 C35 C36 C31 0.4(10) . . . . ?
C36 C31 C32 C33 -0.6(9) . . . . ?
C41 P1 C21 C22 -50.7(5) . . . . ?
C41 P1 C21 C26 139.1(5) . . . . ?
C41 P1 C31 C32 -49.2(5) . . . . ?
C41 P1 C31 C36 128.2(5) . . . . ?
C41 C42 C43 C44 6.0(12) . . . . ?
C42 C41 C46 C45 -1.3(9) . . . . ?
C42 C43 C44 C45 -5.2(12) . . . . ?
C43 C44 C45 C46 1.1(11) . . . . ?
C44 C45 C46 C41 2.1(10) . . . . ?
C46 C41 C42 C43 -2.8(10) . . . . ?
C51 P2 C61 C62 130.0(5) . . . . ?
C51 P2 C61 C66 -53.5(5) . . . . ?
C51 P2 C71 C72 -164.2(5) . . . . ?
C51 P2 C71 C76 23.9(6) . . . . ?
C51 C52 C53 C54 0.5(11) . . . . ?
C52 C51 C56 C55 1.1(10) . . . . ?
C52 C53 C54 C55 -0.9(12) . . . . ?
C53 C54 C55 C56 1.4(12) . . . . ?
C54 C55 C56 C51 -1.5(11) . . . . ?
C56 C51 C52 C53 -0.6(10) . . . . ?
C61 P2 C51 C52 -34.0(6) . . . . ?
C61 P2 C51 C56 154.5(5) . . . . ?
C61 P2 C71 C72 87.0(5) . . . . ?
C61 P2 C71 C76 -84.9(6) . . . . ?
C61 C62 C63 C64 0.6(9) . . . . ?
C62 C61 C66 C65 0.9(9) . . . . ?
C62 C63 C64 C65 0.6(9) . . . . ?
C63 C64 C65 C66 -0.9(9) . . . . ?
C64 C65 C66 C61 0.2(9) . . . . ?
C66 C61 C62 C63 -1.3(8) . . . . ?
C71 P2 C51 C52 -139.3(6) . . . . ?
C71 P2 C51 C56 49.2(6) . . . . ?
C71 P2 C61 C62 -121.8(5) . . . . ?
C71 P2 C61 C66 54.6(5) . . . . ?
C71 C72 C73 C74 -1.2(10) . . . . ?
C72 C71 C76 C75 1.1(10) . . . . ?
C72 C73 C74 C75 -0.1(10) . . . . ?
C73 C74 C75 C76 2.0(10) . . . . ?
C74 C75 C76 C71 -2.5(10) . . . . ?
C76 C71 C72 C73 0.7(9) . . . . ?

_olex2_date_sample_data_collection 2017-07-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.758
####################################################################### 
# 
# 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_ruan31cult
_database_code_depnum_ccdc_archive 'CCDC 1589938'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 Cl2 Os P2 Si, C H2 Cl2'
_chemical_formula_sum            'C53 H48 Cl4 Os P2 Si'
_chemical_formula_weight         1106.94
_chemical_absolute_configuration .
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   13.9889(2)
_cell_length_b                   16.4530(2)
_cell_length_c                   21.3301(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.2730(10)
_cell_angle_gamma                90
_cell_volume                     4869.82(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8200
_cell_measurement_theta_min      4.0000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown

_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7646
_diffrn_reflns_point_group_measured_fraction_full 0.627
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 137.00   1.00    2.00    --  110.57 -30.00  60.00   98
  2  ω    -70.00  30.00   1.00    1.00    --  -40.57  57.00 -30.00  100
  3  ω   -117.00 -15.00   1.00    1.00    --  -40.57 -37.00  30.00  102
  4  ω     38.00 133.00   1.00    2.00    --  110.57 -77.00  60.00   95
  5  ω     33.00 115.00   1.00    2.00    --  110.57-111.00-120.00   82
  6  ω     64.00 151.00   1.00    2.00    --  110.57 178.00 120.00   87
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1047573000
_diffrn_orient_matrix_UB_12      0.0253715000
_diffrn_orient_matrix_UB_13      -0.0226777000
_diffrn_orient_matrix_UB_21      -0.0136327000
_diffrn_orient_matrix_UB_22      -0.0768893000
_diffrn_orient_matrix_UB_23      -0.0413317000
_diffrn_orient_matrix_UB_31      -0.0343262000
_diffrn_orient_matrix_UB_32      -0.0470896000
_diffrn_orient_matrix_UB_33      0.0554257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.219
_reflns_Friedel_fraction_full    0.238
_reflns_Friedel_fraction_max     0.233
_reflns_number_gt                5361
_reflns_number_total             5484
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.475
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.034
_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)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1S-C1S \\sim Cl2S-C1S
 with sigma of 0.02
 Cl1A-C1SA \\sim Cl2A-C1SA
 with sigma of 0.02
3. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) Cl1S(0.5) Cl2S(0.5) C1SA(0.5)
 H1SC(0.5) H1SD(0.5) Cl1A(0.5) Cl2A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1SA(H1SC,H1SD)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Os1 Os 0.71153(2) 0.74368(2) 0.26500(2) 0.01242(8) Uani 1 1 d . . . . .
Cl1 Cl 0.84278(10) 0.81777(9) 0.22286(6) 0.0194(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78607(10) 0.61171(10) 0.24609(7) 0.0207(3) Uani 1 1 d . . . . .
P1 P 0.62700(8) 0.74343(17) 0.15939(5) 0.0145(2) Uani 1 1 d . . . . .
P2 P 0.80551(8) 0.74323(18) 0.36718(5) 0.0147(2) Uani 1 1 d . . . . .
Si1 Si 0.42988(13) 0.65872(12) 0.33713(9) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.6005(4) 0.7198(3) 0.2969(3) 0.0140(12) Uani 1 1 d . . . . .
C2 C 0.5189(3) 0.7391(6) 0.3192(2) 0.0152(10) Uani 1 1 d . . . . .
C3 C 0.5046(4) 0.8255(4) 0.3225(3) 0.0133(11) Uani 1 1 d . . . . .
C4 C 0.5790(4) 0.8809(4) 0.3044(3) 0.0147(12) Uani 1 1 d . . . . .
C5 C 0.6642(4) 0.8533(4) 0.2805(3) 0.0149(12) Uani 1 1 d . . . . .
H5 H 0.7056 0.8958 0.2703 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4236(5) 0.8602(4) 0.3409(3) 0.0151(13) Uani 1 1 d . . . . .
H6 H 0.3744 0.8255 0.3524 0.018 Uiso 1 1 calc R . . . .
C7 C 0.4096(4) 0.9457(4) 0.3436(3) 0.0176(12) Uani 1 1 d . . . . .
C8 C 0.4833(4) 0.9998(4) 0.3278(3) 0.0174(12) Uani 1 1 d . . . . .
C9 C 0.5664(4) 0.9639(4) 0.3083(3) 0.0156(12) Uani 1 1 d . . . . .
H9 H 0.6160 0.9986 0.2972 0.019 Uiso 1 1 calc R . . . .
C10 C 0.3242(5) 0.9823(4) 0.3619(3) 0.0231(13) Uani 1 1 d . . . . .
H10 H 0.2740 0.9485 0.3732 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3139(5) 1.0634(4) 0.3634(3) 0.0269(15) Uani 1 1 d . . . . .
H11 H 0.2563 1.0857 0.3755 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3863(6) 1.1160(5) 0.3475(4) 0.0261(17) Uani 1 1 d . . . . .
H12 H 0.3776 1.1732 0.3485 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4699(5) 1.0834(4) 0.3304(3) 0.0223(13) Uani 1 1 d . . . . .
H13 H 0.5194 1.1188 0.3203 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3222(5) 0.6647(5) 0.2760(3) 0.0304(15) Uani 1 1 d . . . . .
H14A H 0.2938 0.7191 0.2765 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.2747 0.6241 0.2851 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.3417 0.6540 0.2342 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.3969(5) 0.6721(4) 0.4188(3) 0.0266(14) Uani 1 1 d . . . . .
H15A H 0.4546 0.6659 0.4496 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.3491 0.6311 0.4267 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.3697 0.7265 0.4228 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.4837(6) 0.5553(4) 0.3332(4) 0.0329(17) Uani 1 1 d . . . . .
H16A H 0.5149 0.5507 0.2948 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.4328 0.5142 0.3325 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.5315 0.5467 0.3703 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.5464(5) 0.6586(5) 0.1367(3) 0.0181(15) Uani 1 1 d . . . . .
C22 C 0.4804(5) 0.6651(4) 0.0818(3) 0.0242(13) Uani 1 1 d . . . . .
H22 H 0.4758 0.7143 0.0583 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4215(5) 0.5993(5) 0.0615(3) 0.0301(15) Uani 1 1 d . . . . .
H23 H 0.3766 0.6041 0.0244 0.036 Uiso 1 1 calc R . . . .
C24 C 0.4280(5) 0.5278(4) 0.0949(3) 0.0272(14) Uani 1 1 d . . . . .
H24 H 0.3878 0.4832 0.0810 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4938(6) 0.5212(4) 0.1490(4) 0.0280(16) Uani 1 1 d . . . . .
H25 H 0.4983 0.4716 0.1720 0.034 Uiso 1 1 calc R . . . .
C26 C 0.5534(5) 0.5860(4) 0.1703(3) 0.0223(13) Uani 1 1 d . . . . .
H26 H 0.5982 0.5806 0.2075 0.027 Uiso 1 1 calc R . . . .
C31 C 0.5503(5) 0.8331(5) 0.1501(3) 0.0174(15) Uani 1 1 d . . . . .
C32 C 0.4544(4) 0.8295(4) 0.1631(3) 0.0220(13) Uani 1 1 d . . . . .
H32 H 0.4251 0.7787 0.1698 0.026 Uiso 1 1 calc R . . . .
C33 C 0.4032(5) 0.9010(4) 0.1661(3) 0.0257(14) Uani 1 1 d . . . . .
H33 H 0.3383 0.8986 0.1748 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4440(6) 0.9762(4) 0.1567(3) 0.0297(16) Uani 1 1 d . . . . .
H34 H 0.4076 1.0246 0.1591 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5392(6) 0.9800(4) 0.1437(3) 0.0262(15) Uani 1 1 d . . . . .
H35 H 0.5681 1.0310 0.1367 0.031 Uiso 1 1 calc R . . . .
C36 C 0.5913(5) 0.9084(4) 0.1411(3) 0.0196(13) Uani 1 1 d . . . . .
H36 H 0.6564 0.9111 0.1330 0.024 Uiso 1 1 calc R . . . .
C41 C 0.6992(4) 0.7465(6) 0.0935(2) 0.0171(10) Uani 1 1 d . . . . .
C42 C 0.6708(5) 0.7902(4) 0.0380(3) 0.0209(13) Uani 1 1 d . . . . .
H42 H 0.6149 0.8234 0.0349 0.025 Uiso 1 1 calc R . . . .
C43 C 0.7239(5) 0.7853(4) -0.0124(3) 0.0280(15) Uani 1 1 d . . . . .
H43 H 0.7049 0.8157 -0.0498 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8054(5) 0.7356(6) -0.0083(3) 0.0291(14) Uani 1 1 d . . . . .
H44 H 0.8416 0.7320 -0.0430 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8335(5) 0.6919(5) 0.0459(3) 0.0314(16) Uani 1 1 d . . . . .
H45 H 0.8888 0.6580 0.0485 0.038 Uiso 1 1 calc R . . . .
C46 C 0.7812(5) 0.6975(4) 0.0968(3) 0.0225(13) Uani 1 1 d . . . . .
H46 H 0.8013 0.6678 0.1343 0.027 Uiso 1 1 calc R . . . .
C51 C 0.7982(5) 0.6530(5) 0.4166(3) 0.0204(16) Uani 1 1 d . . . . .
C52 C 0.8591(5) 0.6463(5) 0.4731(3) 0.0296(15) Uani 1 1 d . . . . .
H52 H 0.9037 0.6887 0.4853 0.035 Uiso 1 1 calc R . . . .
C53 C 0.8560(6) 0.5802(5) 0.5114(3) 0.0377(18) Uani 1 1 d . . . . .
H53 H 0.8980 0.5770 0.5500 0.045 Uiso 1 1 calc R . . . .
C54 C 0.7915(6) 0.5175(4) 0.4940(3) 0.0330(17) Uani 1 1 d . . . . .
H54 H 0.7898 0.4712 0.5204 0.040 Uiso 1 1 calc R . . . .
C55 C 0.7296(6) 0.5227(5) 0.4377(4) 0.0300(19) Uani 1 1 d . . . . .
H55 H 0.6846 0.4805 0.4259 0.036 Uiso 1 1 calc R . . . .
C56 C 0.7341(5) 0.5909(4) 0.3987(3) 0.0234(14) Uani 1 1 d . . . . .
H56 H 0.6929 0.5943 0.3598 0.028 Uiso 1 1 calc R . . . .
C61 C 0.9360(4) 0.7553(5) 0.3692(3) 0.0220(16) Uani 1 1 d . . . . .
C62 C 0.9903(4) 0.8048(4) 0.4137(3) 0.0241(14) Uani 1 1 d . . . . .
H62 H 0.9591 0.8363 0.4424 0.029 Uiso 1 1 calc R . . . .
C63 C 1.0902(5) 0.8076(4) 0.4157(3) 0.0298(15) Uani 1 1 d . . . . .
H63 H 1.1271 0.8410 0.4461 0.036 Uiso 1 1 calc R . . . .
C64 C 1.1359(5) 0.7625(5) 0.3742(4) 0.0363(19) Uani 1 1 d . . . . .
H64 H 1.2040 0.7650 0.3756 0.044 Uiso 1 1 calc R . . . .
C65 C 1.0818(5) 0.7131(5) 0.3300(4) 0.0360(18) Uani 1 1 d . . . . .
H65 H 1.1131 0.6815 0.3014 0.043 Uiso 1 1 calc R . . . .
C66 C 0.9825(4) 0.7100(5) 0.3277(3) 0.0254(14) Uani 1 1 d . . . . .
H66 H 0.9460 0.6763 0.2974 0.030 Uiso 1 1 calc R . . . .
C71 C 0.7669(5) 0.8271(5) 0.4136(3) 0.0169(15) Uani 1 1 d . . . . .
C72 C 0.6987(5) 0.8133(4) 0.4557(3) 0.0237(13) Uani 1 1 d . . . . .
H72 H 0.6786 0.7596 0.4638 0.028 Uiso 1 1 calc R . . . .
C73 C 0.6610(5) 0.8789(5) 0.4854(3) 0.0304(15) Uani 1 1 d . . . . .
H73 H 0.6141 0.8698 0.5132 0.036 Uiso 1 1 calc R . . . .
C74 C 0.6909(6) 0.9574(5) 0.4749(3) 0.0337(17) Uani 1 1 d . . . . .
H74 H 0.6656 1.0018 0.4960 0.040 Uiso 1 1 calc R . . . .
C75 C 0.7591(6) 0.9711(5) 0.4329(4) 0.031(2) Uani 1 1 d . . . . .
H75 H 0.7804 1.0247 0.4256 0.037 Uiso 1 1 calc R . . . .
C76 C 0.7948(5) 0.9056(4) 0.4022(3) 0.0233(14) Uani 1 1 d . . . . .
H76 H 0.8393 0.9149 0.3728 0.028 Uiso 1 1 calc R . . . .
C1S C 1.0712(11) 0.8491(10) 0.2025(5) 0.036(3) Uani 0.5 1 d D . P A 2
H1SA H 1.0613 0.7934 0.2179 0.043 Uiso 0.5 1 calc R . P A 2
H1SB H 1.0133 0.8816 0.2082 0.043 Uiso 0.5 1 calc R . P A 2
Cl1S Cl 1.1736(3) 0.8928(3) 0.2482(2) 0.0552(12) Uani 0.5 1 d D . P A 2
Cl2S Cl 1.0847(9) 0.8454(3) 0.1219(3) 0.083(3) Uani 0.5 1 d D . P A 2
C1SA C 1.0128(11) 0.8472(11) 0.1181(7) 0.043(5) Uani 0.5 1 d D . P B 1
H1SC H 0.9888 0.7906 0.1133 0.052 Uiso 0.5 1 calc R . P B 1
H1SD H 0.9686 0.8775 0.1424 0.052 Uiso 0.5 1 calc R . P B 1
Cl1A Cl 1.1268(5) 0.8457(3) 0.1617(4) 0.0660(17) Uani 0.5 1 d D . P B 1
Cl2A Cl 1.0078(4) 0.8899(4) 0.0446(3) 0.0721(15) Uani 0.5 1 d D . P B 1


_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
Os1 Cl1 2.4663(14) . ?
Os1 Cl2 2.4640(15) . ?
Os1 P1 2.4081(11) . ?
Os1 P2 2.3985(11) . ?
Os1 C1 1.816(6) . ?
Os1 C5 1.964(6) . ?
P1 C21 1.821(8) . ?
P1 C31 1.820(8) . ?
P1 C41 1.833(5) . ?
P2 C51 1.832(8) . ?
P2 C61 1.831(6) . ?
P2 C71 1.820(8) . ?
Si1 C2 1.889(8) . ?
Si1 C14 1.866(7) . ?
Si1 C15 1.871(6) . ?
Si1 C16 1.867(7) . ?
C1 C2 1.330(8) . ?
C2 C3 1.438(12) . ?
C3 C4 1.471(8) . ?
C3 C6 1.370(9) . ?
C4 C5 1.428(8) . ?
C4 C9 1.380(8) . ?
C6 C7 1.422(9) . ?
C7 C8 1.434(9) . ?
C7 C10 1.436(9) . ?
C8 C9 1.413(9) . ?
C8 C13 1.391(9) . ?
C10 C11 1.343(9) . ?
C11 C12 1.406(10) . ?
C12 C13 1.377(10) . ?
C21 C22 1.401(10) . ?
C21 C26 1.389(10) . ?
C22 C23 1.395(10) . ?
C23 C24 1.372(11) . ?
C24 C25 1.386(11) . ?
C25 C26 1.394(10) . ?
C31 C32 1.406(10) . ?
C31 C36 1.389(10) . ?
C32 C33 1.382(10) . ?
C33 C34 1.388(11) . ?
C34 C35 1.395(11) . ?
C35 C36 1.390(10) . ?
C41 C42 1.398(9) . ?
C41 C46 1.395(10) . ?
C42 C43 1.384(9) . ?
C43 C44 1.397(11) . ?
C44 C45 1.375(11) . ?
C45 C46 1.388(9) . ?
C51 C52 1.389(9) . ?
C51 C56 1.381(11) . ?
C52 C53 1.364(10) . ?
C53 C54 1.390(12) . ?
C54 C55 1.390(11) . ?
C55 C56 1.404(11) . ?
C61 C62 1.399(9) . ?
C61 C66 1.381(9) . ?
C62 C63 1.394(9) . ?
C63 C64 1.374(11) . ?
C64 C65 1.393(11) . ?
C65 C66 1.385(9) . ?
C71 C72 1.409(10) . ?
C71 C76 1.380(11) . ?
C72 C73 1.387(10) . ?
C73 C74 1.385(12) . ?
C74 C75 1.408(12) . ?
C75 C76 1.386(11) . ?
C1S Cl1S 1.778(13) . ?
C1S Cl2S 1.754(12) . ?
C1SA Cl1A 1.743(13) . ?
C1SA Cl2A 1.711(15) . ?
Cl2A Cl2A 1.886(11) 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
Cl2 Os1 Cl1 91.48(5) . . ?
P1 Os1 Cl1 87.70(5) . . ?
P1 Os1 Cl2 90.76(7) . . ?
P2 Os1 Cl1 89.14(5) . . ?
P2 Os1 Cl2 87.22(7) . . ?
P2 Os1 P1 176.21(4) . . ?
C1 Os1 Cl1 162.75(17) . . ?
C1 Os1 Cl2 105.70(17) . . ?
C1 Os1 P1 90.45(17) . . ?
C1 Os1 P2 93.18(17) . . ?
C1 Os1 C5 79.2(2) . . ?
C5 Os1 Cl1 83.68(18) . . ?
C5 Os1 Cl2 174.65(18) . . ?
C5 Os1 P1 91.33(17) . . ?
C5 Os1 P2 90.41(17) . . ?
C21 P1 Os1 117.6(3) . . ?
C21 P1 C41 101.5(4) . . ?
C31 P1 Os1 108.3(2) . . ?
C31 P1 C21 104.8(3) . . ?
C31 P1 C41 105.6(4) . . ?
C41 P1 Os1 117.69(16) . . ?
C51 P2 Os1 117.5(3) . . ?
C61 P2 Os1 116.80(19) . . ?
C61 P2 C51 101.7(3) . . ?
C71 P2 Os1 109.0(2) . . ?
C71 P2 C51 105.0(3) . . ?
C71 P2 C61 105.6(3) . . ?
C14 Si1 C2 108.4(3) . . ?
C14 Si1 C15 111.9(3) . . ?
C14 Si1 C16 108.1(4) . . ?
C15 Si1 C2 110.6(3) . . ?
C16 Si1 C2 110.5(3) . . ?
C16 Si1 C15 107.3(3) . . ?
C2 C1 Os1 153.7(5) . . ?
C1 C2 Si1 121.5(7) . . ?
C1 C2 C3 112.6(6) . . ?
C3 C2 Si1 125.7(4) . . ?
C2 C3 C4 119.5(5) . . ?
C6 C3 C2 123.5(6) . . ?
C6 C3 C4 117.0(6) . . ?
C5 C4 C3 123.1(6) . . ?
C9 C4 C3 119.8(6) . . ?
C9 C4 C5 117.0(6) . . ?
C4 C5 Os1 131.8(5) . . ?
C3 C6 C7 123.2(6) . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 C10 123.3(6) . . ?
C8 C7 C10 116.9(6) . . ?
C9 C8 C7 116.9(6) . . ?
C13 C8 C7 120.0(6) . . ?
C13 C8 C9 123.1(6) . . ?
C4 C9 C8 123.2(6) . . ?
C11 C10 C7 121.2(6) . . ?
C10 C11 C12 121.5(7) . . ?
C13 C12 C11 119.1(7) . . ?
C12 C13 C8 121.3(6) . . ?
C22 C21 P1 118.9(6) . . ?
C26 C21 P1 121.4(5) . . ?
C26 C21 C22 119.5(7) . . ?
C23 C22 C21 120.1(7) . . ?
C24 C23 C22 120.4(6) . . ?
C23 C24 C25 119.5(6) . . ?
C24 C25 C26 121.2(7) . . ?
C21 C26 C25 119.3(7) . . ?
C32 C31 P1 120.6(6) . . ?
C36 C31 P1 119.4(5) . . ?
C36 C31 C32 119.1(7) . . ?
C33 C32 C31 119.1(7) . . ?
C32 C33 C34 121.8(6) . . ?
C33 C34 C35 119.2(6) . . ?
C36 C35 C34 119.2(6) . . ?
C31 C36 C35 121.5(6) . . ?
C42 C41 P1 122.5(5) . . ?
C46 C41 P1 118.3(5) . . ?
C46 C41 C42 118.9(5) . . ?
C43 C42 C41 120.3(6) . . ?
C42 C43 C44 120.0(6) . . ?
C45 C44 C43 120.2(6) . . ?
C44 C45 C46 120.0(7) . . ?
C45 C46 C41 120.7(6) . . ?
C52 C51 P2 119.3(6) . . ?
C56 C51 P2 121.5(5) . . ?
C56 C51 C52 119.2(7) . . ?
C53 C52 C51 121.3(7) . . ?
C52 C53 C54 120.0(7) . . ?
C53 C54 C55 119.9(7) . . ?
C54 C55 C56 119.4(7) . . ?
C51 C56 C55 120.2(7) . . ?
C62 C61 P2 122.2(5) . . ?
C66 C61 P2 118.4(5) . . ?
C66 C61 C62 119.3(6) . . ?
C63 C62 C61 119.8(7) . . ?
C64 C63 C62 120.5(7) . . ?
C63 C64 C65 119.7(6) . . ?
C66 C65 C64 120.1(7) . . ?
C61 C66 C65 120.6(7) . . ?
C72 C71 P2 119.8(6) . . ?
C76 C71 P2 120.2(5) . . ?
C76 C71 C72 119.5(7) . . ?
C73 C72 C71 119.5(7) . . ?
C74 C73 C72 120.8(7) . . ?
C73 C74 C75 119.7(7) . . ?
C76 C75 C74 119.3(7) . . ?
C71 C76 C75 121.2(7) . . ?
Cl2S C1S Cl1S 111.8(10) . . ?
Cl2A C1SA Cl1A 115.1(11) . . ?
C1SA Cl2A Cl2A 155.4(7) . 2_755 ?

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
Os1 P1 C21 C22 165.8(5) . . . . ?
Os1 P1 C21 C26 -18.5(7) . . . . ?
Os1 P1 C31 C32 -91.6(5) . . . . ?
Os1 P1 C31 C36 76.8(6) . . . . ?
Os1 P1 C41 C42 -142.7(5) . . . . ?
Os1 P1 C41 C46 43.0(7) . . . . ?
Os1 P2 C51 C52 173.1(5) . . . . ?
Os1 P2 C51 C56 -6.3(7) . . . . ?
Os1 P2 C61 C62 138.1(5) . . . . ?
Os1 P2 C61 C66 -46.0(7) . . . . ?
Os1 P2 C71 C72 95.6(5) . . . . ?
Os1 P2 C71 C76 -76.4(6) . . . . ?
Os1 C1 C2 Si1 173.7(7) . . . . ?
Os1 C1 C2 C3 -1.3(12) . . . . ?
Cl1 Os1 C1 C2 -4.6(14) . . . . ?
Cl2 Os1 C1 C2 -179.2(9) . . . . ?
P1 Os1 C1 C2 -88.3(9) . . . . ?
P1 C21 C22 C23 176.6(5) . . . . ?
P1 C21 C26 C25 -176.3(6) . . . . ?
P1 C31 C32 C33 169.1(5) . . . . ?
P1 C31 C36 C35 -169.7(5) . . . . ?
P1 C41 C42 C43 -174.8(5) . . . . ?
P1 C41 C46 C45 174.2(5) . . . . ?
P2 Os1 C1 C2 92.8(9) . . . . ?
P2 C51 C52 C53 180.0(6) . . . . ?
P2 C51 C56 C55 -179.5(6) . . . . ?
P2 C61 C62 C63 175.8(5) . . . . ?
P2 C61 C66 C65 -176.0(6) . . . . ?
P2 C71 C72 C73 -172.4(5) . . . . ?
P2 C71 C76 C75 174.0(6) . . . . ?
Si1 C2 C3 C4 -177.3(4) . . . . ?
Si1 C2 C3 C6 1.7(8) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C1 C2 C3 C6 176.6(5) . . . . ?
C2 C3 C4 C5 3.1(8) . . . . ?
C2 C3 C4 C9 -179.1(5) . . . . ?
C2 C3 C6 C7 -179.6(5) . . . . ?
C3 C4 C5 Os1 -0.7(8) . . . . ?
C3 C4 C9 C8 -1.4(9) . . . . ?
C3 C6 C7 C8 -1.3(9) . . . . ?
C3 C6 C7 C10 179.0(6) . . . . ?
C4 C3 C6 C7 -0.5(9) . . . . ?
C5 Os1 C1 C2 3.0(9) . . . . ?
C5 C4 C9 C8 176.6(5) . . . . ?
C6 C3 C4 C5 -176.0(5) . . . . ?
C6 C3 C4 C9 1.9(8) . . . . ?
C6 C7 C8 C9 1.8(8) . . . . ?
C6 C7 C8 C13 -179.9(6) . . . . ?
C6 C7 C10 C11 -179.6(7) . . . . ?
C7 C8 C9 C4 -0.5(9) . . . . ?
C7 C8 C13 C12 -0.6(10) . . . . ?
C7 C10 C11 C12 -0.3(12) . . . . ?
C8 C7 C10 C11 0.7(10) . . . . ?
C9 C4 C5 Os1 -178.6(4) . . . . ?
C9 C8 C13 C12 177.6(6) . . . . ?
C10 C7 C8 C9 -178.5(5) . . . . ?
C10 C7 C8 C13 -0.2(8) . . . . ?
C10 C11 C12 C13 -0.5(12) . . . . ?
C11 C12 C13 C8 1.0(11) . . . . ?
C13 C8 C9 C4 -178.7(6) . . . . ?
C14 Si1 C2 C1 -108.0(5) . . . . ?
C14 Si1 C2 C3 66.4(5) . . . . ?
C15 Si1 C2 C1 129.0(5) . . . . ?
C15 Si1 C2 C3 -56.6(5) . . . . ?
C16 Si1 C2 C1 10.3(5) . . . . ?
C16 Si1 C2 C3 -175.3(5) . . . . ?
C21 P1 C31 C32 34.7(6) . . . . ?
C21 P1 C31 C36 -156.8(6) . . . . ?
C21 P1 C41 C42 87.4(7) . . . . ?
C21 P1 C41 C46 -86.9(6) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C22 C21 C26 C25 -0.6(11) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C24 C25 C26 C21 0.1(11) . . . . ?
C26 C21 C22 C23 0.7(11) . . . . ?
C31 P1 C21 C22 45.4(6) . . . . ?
C31 P1 C21 C26 -138.8(7) . . . . ?
C31 P1 C41 C42 -21.8(8) . . . . ?
C31 P1 C41 C46 163.9(6) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C32 C31 C36 C35 -1.1(9) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C34 C35 C36 C31 1.1(10) . . . . ?
C36 C31 C32 C33 0.6(9) . . . . ?
C41 P1 C21 C22 -64.3(6) . . . . ?
C41 P1 C21 C26 111.4(6) . . . . ?
C41 P1 C31 C32 141.5(5) . . . . ?
C41 P1 C31 C36 -50.1(6) . . . . ?
C41 C42 C43 C44 0.9(10) . . . . ?
C42 C41 C46 C45 -0.3(11) . . . . ?
C42 C43 C44 C45 -0.4(11) . . . . ?
C43 C44 C45 C46 -0.4(12) . . . . ?
C44 C45 C46 C41 0.8(12) . . . . ?
C46 C41 C42 C43 -0.5(11) . . . . ?
C51 P2 C61 C62 -92.6(6) . . . . ?
C51 P2 C61 C66 83.3(6) . . . . ?
C51 P2 C71 C72 -31.1(6) . . . . ?
C51 P2 C71 C76 156.9(5) . . . . ?
C51 C52 C53 C54 0.4(13) . . . . ?
C52 C51 C56 C55 1.1(11) . . . . ?
C52 C53 C54 C55 -0.6(13) . . . . ?
C53 C54 C55 C56 1.0(13) . . . . ?
C54 C55 C56 C51 -1.3(12) . . . . ?
C56 C51 C52 C53 -0.7(12) . . . . ?
C61 P2 C51 C52 44.3(7) . . . . ?
C61 P2 C51 C56 -135.1(6) . . . . ?
C61 P2 C71 C72 -138.1(5) . . . . ?
C61 P2 C71 C76 49.9(6) . . . . ?
C61 C62 C63 C64 0.3(11) . . . . ?
C62 C61 C66 C65 0.0(11) . . . . ?
C62 C63 C64 C65 -0.5(11) . . . . ?
C63 C64 C65 C66 0.4(12) . . . . ?
C64 C65 C66 C61 -0.2(12) . . . . ?
C66 C61 C62 C63 -0.1(10) . . . . ?
C71 P2 C51 C52 -65.6(7) . . . . ?
C71 P2 C51 C56 115.1(6) . . . . ?
C71 P2 C61 C62 16.8(7) . . . . ?
C71 P2 C61 C66 -167.3(6) . . . . ?
C71 C72 C73 C74 -1.2(10) . . . . ?
C72 C71 C76 C75 2.0(10) . . . . ?
C72 C73 C74 C75 1.2(11) . . . . ?
C73 C74 C75 C76 0.4(11) . . . . ?
C74 C75 C76 C71 -2.0(11) . . . . ?
C76 C71 C72 C73 -0.4(9) . . . . ?
Cl1A C1SA Cl2A Cl2A 110.9(18) . . . 2_755 ?

_olex2_date_sample_data_collection 2017-08-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_ruan35a
_database_code_depnum_ccdc_archive 'CCDC 1831065'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 Cl2 Os P2 Si, 3(C H2 Cl2)'
_chemical_formula_sum            'C55 H52 Cl8 Os P2 Si'
_chemical_formula_weight         1276.79
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.4227(2)
_cell_length_b                   17.2735(3)
_cell_length_c                   13.9125(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.8377(19)
_cell_angle_gamma                90
_cell_volume                     2676.46(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3830
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    9.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15170
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.969
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 137.00   1.00   20.00    --  110.57 -77.00 150.00  103
  2  ω    -69.00  33.00   1.00    5.00    --  -40.20  77.00   0.00  102
  3  ω      1.00  50.00   1.00    5.00    --   40.20 -99.00 120.00   49
  4  ω   -115.00 -14.00   1.00    5.00    --  -40.20 -37.00-120.00  101
  5  ω   -112.00 -11.00   1.00    5.00    --  -40.20 -57.00 150.00  101
  6  ω     56.00  82.00   1.00    5.00    --   40.20 -99.00 120.00   26
  7  ω     49.00 142.00   1.00   20.00    --  110.57 -77.00 -30.00   93
  8  ω     83.00 176.00   1.00   20.00    --  110.57  45.00  90.00   93
  9  ω     57.00 151.00   1.00   20.00    --  110.57 178.00-120.00   94
 10  ω     37.00 140.00   1.00   20.00    --  110.57 -30.00 120.00  103
 11  ω     35.00 115.00   1.00   20.00    --  110.57-111.00 -30.00   80
 12  ω     40.00 141.00   1.00   20.00    --  110.57 -30.00 -90.00  101
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4638
_reflns_number_total             4986
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+10.4102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3S-C2S = Cl4S-C2S
 1.72 with sigma of 0.02
 C32A-C31A \\sim C33A-C32A \\sim C34A-C33A \\sim C34A-C35A \\sim C36A-C35A
\\sim C36A-C31A
 with sigma of 0.02
 C32-C31 \\sim C33-C32 \\sim C34-C33 \\sim C34-C35 \\sim C36-C35 \\sim C36-C31
 with sigma of 0.02
 Si1-C15 \\sim Si1-C14 \\sim Si1-C16
 with sigma of 0.02
 Cl3S-C2S \\sim Cl4S-C2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Si1(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C31(0.5) C31A(0.5)
 C32(0.5) H32(0.5) C32A(0.5) H32A(0.5) C33(0.5) H33(0.5) C33A(0.5) H33A(0.5)
 C34(0.5) H34(0.5) C34A(0.5) H34A(0.5) C35(0.5) H35(0.5) C35A(0.5) H35A(0.5)
 C36(0.5) H36(0.5) C36A(0.5) H36A(0.5) Cl3S(0.5) Cl4S(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C32A(H32A), C33(H33),
 C33A(H33A), C34(H34), C34A(H34A), C35(H35), C35A(H35A), C36(H36), C36A(H36A),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Os1 Os 0.71026(2) 0.2500 0.30718(2) 0.02547(11) Uani 1 2 d S T P A .
Cl1 Cl 0.76187(13) 0.2500 0.14429(10) 0.0280(3) Uani 1 2 d S T P . .
Cl2 Cl 0.92732(14) 0.2500 0.38122(12) 0.0431(5) Uani 1 2 d S T P . .
P1 P 0.71465(11) 0.11052(8) 0.30890(10) 0.0348(3) Uani 1 1 d . . . . .
Si1 Si 0.5193(2) 0.2368(5) 0.56896(19) 0.0366(19) Uani 0.5 1 d D . . . .
C1 C 0.6255(6) 0.2500 0.4012(5) 0.0317(16) Uani 1 2 d S T P . .
C2 C 0.5232(6) 0.2500 0.4335(5) 0.0357(17) Uani 1 2 d S T P A .
C3 C 0.4192(6) 0.2500 0.3525(5) 0.0272(14) Uani 1 2 d S T P . .
C4 C 0.4296(6) 0.2500 0.2507(5) 0.0254(13) Uani 1 2 d S T P A .
C5 C 0.5418(5) 0.2500 0.2261(5) 0.0216(12) Uani 1 2 d S T P . .
H5 H 0.5372 0.2500 0.1571 0.026 Uiso 1 2 calc RS T P A .
C6 C 0.3019(6) 0.2500 0.3718(6) 0.0344(16) Uani 1 2 d S T P A .
H6 H 0.2936 0.2500 0.4382 0.041 Uiso 1 2 calc RS T P . .
C7 C 0.2029(6) 0.2500 0.2991(6) 0.0382(17) Uani 1 2 d S T P . .
H7 H 0.1267 0.2500 0.3158 0.046 Uiso 1 2 calc RS T P A .
C8 C 0.2078(6) 0.2500 0.1982(6) 0.0330(16) Uani 1 2 d S T P A .
C9 C 0.3211(6) 0.2500 0.1731(5) 0.0278(14) Uani 1 2 d S T P . .
C10 C 0.1004(6) 0.2500 0.1235(7) 0.049(2) Uani 1 2 d S T P . .
H10 H 0.0250 0.2500 0.1415 0.059 Uiso 1 2 calc RS T P A .
C11 C 0.1042(6) 0.2500 0.0262(7) 0.045(2) Uani 1 2 d S T P A .
H11 H 0.0319 0.2500 -0.0232 0.054 Uiso 1 2 calc RS T P . .
C12 C 0.2146(7) 0.2500 -0.0003(6) 0.0396(18) Uani 1 2 d S T P . .
H12 H 0.2175 0.2500 -0.0680 0.047 Uiso 1 2 calc RS T P A .
C13 C 0.3204(6) 0.2500 0.0716(5) 0.0308(15) Uani 1 2 d S T P A .
H13 H 0.3949 0.2500 0.0518 0.037 Uiso 1 2 calc RS T P . .
C14 C 0.6730(10) 0.2160(9) 0.6424(7) 0.057(4) Uani 0.5 1 d D . . A -1
H14A H 0.7307 0.2505 0.6214 0.085 Uiso 0.5 1 calc GR . . A -1
H14B H 0.6938 0.1620 0.6320 0.085 Uiso 0.5 1 calc GR . . A -1
H14C H 0.6755 0.2244 0.7125 0.085 Uiso 0.5 1 calc GR . . A -1
C15 C 0.4214(15) 0.1565(11) 0.5938(18) 0.050(5) Uani 0.5 1 d D . . A -1
H15A H 0.4223 0.1550 0.6644 0.075 Uiso 0.5 1 calc GR . . A -1
H15B H 0.4512 0.1072 0.5738 0.075 Uiso 0.5 1 calc GR . . A -1
H15C H 0.3391 0.1651 0.5562 0.075 Uiso 0.5 1 calc GR . . A -1
C16 C 0.4708(14) 0.3323(10) 0.6079(16) 0.047(5) Uani 0.5 1 d D . . A -1
H16A H 0.5289 0.3720 0.5995 0.071 Uiso 0.5 1 calc GR . . A -1
H16B H 0.4664 0.3298 0.6774 0.071 Uiso 0.5 1 calc GR . . A -1
H16C H 0.3916 0.3453 0.5675 0.071 Uiso 0.5 1 calc GR . . A -1
C21 C 0.7834(5) 0.0594(4) 0.2203(4) 0.0432(14) Uani 1 1 d . . . . .
C22 C 0.8908(5) 0.0880(4) 0.2021(4) 0.0460(15) Uani 1 1 d . . . . .
H22 H 0.9236 0.1354 0.2308 0.055 Uiso 1 1 calc R . . . .
C23 C 0.9495(6) 0.0457(5) 0.1408(5) 0.065(2) Uani 1 1 d . . . . .
H23 H 1.0222 0.0648 0.1273 0.079 Uiso 1 1 calc R . . . .
C24 C 0.9024(8) -0.0234(5) 0.1000(5) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.9434 -0.0522 0.0594 0.092 Uiso 1 1 calc R . . . .
C25 C 0.7967(8) -0.0508(5) 0.1179(6) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.7645 -0.0983 0.0892 0.091 Uiso 1 1 calc R . . . .
C26 C 0.7370(7) -0.0101(4) 0.1769(6) 0.0609(18) Uani 1 1 d . . . . .
H26 H 0.6634 -0.0294 0.1883 0.073 Uiso 1 1 calc R . . . .
C31 C 0.787(2) 0.0527(10) 0.4122(16) 0.029(4) Uani 0.5 1 d D . . B 1
C31A C 0.7896(19) 0.0766(10) 0.4366(15) 0.027(4) Uani 0.5 1 d D . . B 2
C32 C 0.8276(15) 0.0900(10) 0.5010(12) 0.035(3) Uani 0.5 1 d D . . B 1
H32 H 0.8197 0.1447 0.5039 0.041 Uiso 0.5 1 calc R . . B 1
C32A C 0.8208(17) 0.1224(10) 0.5186(11) 0.039(4) Uani 0.5 1 d D . . B 2
H32A H 0.8024 0.1761 0.5133 0.047 Uiso 0.5 1 calc R . . B 2
C33 C 0.8798(13) 0.0495(9) 0.5867(11) 0.043(3) Uani 0.5 1 d D . . B 1
H33 H 0.9055 0.0762 0.6475 0.051 Uiso 0.5 1 calc R . . B 1
C33A C 0.8787(14) 0.0924(10) 0.6095(11) 0.053(4) Uani 0.5 1 d D . . B 2
H33A H 0.9012 0.1249 0.6657 0.064 Uiso 0.5 1 calc R . . B 2
C34 C 0.8937(13) -0.0299(9) 0.5820(11) 0.033(3) Uani 0.5 1 d D . . B 1
H34 H 0.9322 -0.0579 0.6391 0.040 Uiso 0.5 1 calc R . . B 1
C34A C 0.9025(13) 0.0145(10) 0.6160(11) 0.047(4) Uani 0.5 1 d D . . B 2
H34A H 0.9399 -0.0072 0.6779 0.056 Uiso 0.5 1 calc R . . B 2
C35 C 0.8514(12) -0.0685(9) 0.4942(9) 0.041(3) Uani 0.5 1 d D . . B 1
H35 H 0.8599 -0.1231 0.4910 0.049 Uiso 0.5 1 calc R . . B 1
C35A C 0.8734(13) -0.0329(11) 0.5346(11) 0.041(4) Uani 0.5 1 d D . . B 2
H35A H 0.8918 -0.0866 0.5399 0.049 Uiso 0.5 1 calc R . . B 2
C36 C 0.7968(12) -0.0276(8) 0.4112(9) 0.029(3) Uani 0.5 1 d D . . B 1
H36 H 0.7648 -0.0549 0.3519 0.035 Uiso 0.5 1 calc R . . B 1
C36A C 0.8172(11) -0.0012(8) 0.4452(10) 0.031(3) Uani 0.5 1 d D . . B 2
H36A H 0.7971 -0.0335 0.3887 0.037 Uiso 0.5 1 calc R . . B 2
C41 C 0.5609(5) 0.0740(3) 0.2865(5) 0.0407(13) Uani 1 1 d . . . . .
C42 C 0.4897(5) 0.0762(3) 0.1919(5) 0.0445(14) Uani 1 1 d . . . . .
H42 H 0.5232 0.0902 0.1377 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3676(5) 0.0576(3) 0.1773(5) 0.0496(16) Uani 1 1 d . . . . .
H43 H 0.3184 0.0584 0.1125 0.060 Uiso 1 1 calc R . . . .
C44 C 0.3183(5) 0.0382(4) 0.2554(6) 0.0562(18) Uani 1 1 d . . . . .
H44 H 0.2352 0.0262 0.2446 0.067 Uiso 1 1 calc R . . . .
C45 C 0.3882(5) 0.0361(4) 0.3483(6) 0.0578(18) Uani 1 1 d . . . . .
H45 H 0.3536 0.0224 0.4021 0.069 Uiso 1 1 calc R . . . .
C46 C 0.5097(5) 0.0538(4) 0.3652(5) 0.0495(15) Uani 1 1 d . . . . .
H46 H 0.5579 0.0521 0.4303 0.059 Uiso 1 1 calc R . . . .
Cl1S Cl 0.5398(2) 0.14218(17) 0.9042(2) 0.1158(10) Uani 1 1 d . . . . .
Cl2S Cl 0.7874(3) 0.13535(19) 0.88008(18) 0.1120(10) Uani 1 1 d . . . . .
C1S C 0.6861(7) 0.1187(5) 0.9540(5) 0.067(2) Uani 1 1 d . . . . .
H1SA H 0.6897 0.0632 0.9718 0.081 Uiso 1 1 calc R . . . .
H1SB H 0.7127 0.1485 1.0159 0.081 Uiso 1 1 calc R . . . .
Cl3S Cl 0.2106(4) 0.2273(3) 0.7000(4) 0.0953(15) Uani 0.5 1 d D U . C -1
Cl4S Cl -0.0076(3) 0.2248(2) 0.7551(2) 0.0610(10) Uani 0.5 1 d D . . C -1
C2S C 0.0650(10) 0.2182(11) 0.6614(11) 0.085(6) Uani 0.5 1 d D . . C -1
H2SA H 0.0470 0.1674 0.6285 0.102 Uiso 0.5 1 calc R . . C -1
H2SB H 0.0349 0.2590 0.6122 0.102 Uiso 0.5 1 calc R . . C -1


_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
Os1 Cl1 2.4651(14) . ?
Os1 Cl2 2.4646(16) . ?
Os1 P1 2.4098(14) . ?
Os1 P1 2.4099(14) 4_565 ?
Os1 C1 1.792(7) . ?
Os1 C5 2.003(6) . ?
P1 C21 1.829(6) . ?
P1 C31 1.79(3) . ?
P1 C31A 1.89(2) . ?
P1 C41 1.827(6) . ?
Si1 Si1 0.455(16) 4_565 ?
Si1 C2 1.909(7) . ?
Si1 C14 1.861(10) . ?
Si1 C15 1.862(13) . ?
Si1 C16 1.858(14) . ?
C1 C2 1.342(10) . ?
C2 Si1 1.909(7) 4_565 ?
C2 C3 1.444(10) . ?
C3 C4 1.448(10) . ?
C3 C6 1.424(9) . ?
C4 C5 1.397(9) . ?
C4 C9 1.451(9) . ?
C6 C7 1.339(11) . ?
C7 C8 1.417(11) . ?
C8 C9 1.414(10) . ?
C8 C10 1.420(11) . ?
C9 C13 1.411(10) . ?
C10 C11 1.364(13) . ?
C11 C12 1.390(11) . ?
C12 C13 1.388(10) . ?
C21 C22 1.398(9) . ?
C21 C26 1.393(10) . ?
C22 C23 1.401(9) . ?
C23 C24 1.380(12) . ?
C24 C25 1.370(13) . ?
C25 C26 1.372(10) . ?
C31 C32 1.378(14) . ?
C31 C36 1.392(14) . ?
C31A C32A 1.369(13) . ?
C31A C36A 1.380(14) . ?
C32 C33 1.397(14) . ?
C32A C33A 1.391(14) . ?
C33 C34 1.385(15) . ?
C33A C34A 1.372(14) . ?
C34 C35 1.381(13) . ?
C34A C35A 1.376(15) . ?
C35 C36 1.379(14) . ?
C35A C36A 1.380(13) . ?
C41 C42 1.385(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.402(8) . ?
C43 C44 1.372(10) . ?
C44 C45 1.361(10) . ?
C45 C46 1.389(8) . ?
Cl1S C1S 1.710(8) . ?
Cl2S C1S 1.734(9) . ?
Cl3S C2S 1.638(11) . ?
Cl4S C2S 1.698(11) . ?

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
Cl2 Os1 Cl1 87.73(5) . . ?
P1 Os1 Cl1 90.02(3) 4_565 . ?
P1 Os1 Cl1 90.02(3) . . ?
P1 Os1 Cl2 88.80(3) . . ?
P1 Os1 Cl2 88.80(3) 4_565 . ?
P1 Os1 P1 177.59(6) . 4_565 ?
C1 Os1 Cl1 161.7(2) . . ?
C1 Os1 Cl2 110.6(2) . . ?
C1 Os1 P1 90.35(3) . 4_565 ?
C1 Os1 P1 90.35(3) . . ?
C1 Os1 C5 78.7(3) . . ?
C5 Os1 Cl1 83.02(18) . . ?
C5 Os1 Cl2 170.75(18) . . ?
C5 Os1 P1 91.20(3) . . ?
C5 Os1 P1 91.20(3) . 4_565 ?
C21 P1 Os1 119.2(2) . . ?
C21 P1 C31A 108.2(5) . . ?
C31 P1 Os1 124.7(5) . . ?
C31 P1 C21 94.6(5) . . ?
C31 P1 C41 101.6(7) . . ?
C31A P1 Os1 108.9(5) . . ?
C41 P1 Os1 109.07(17) . . ?
C41 P1 C21 105.0(3) . . ?
C41 P1 C31A 105.7(7) . . ?
Si1 Si1 C2 83.2(2) 4_565 . ?
Si1 Si1 C14 101.2(5) 4_565 . ?
Si1 Si1 C15 138.2(7) 4_565 . ?
Si1 Si1 C16 27.5(7) 4_565 . ?
C14 Si1 C2 109.8(4) . . ?
C14 Si1 C15 106.6(8) . . ?
C15 Si1 C2 114.8(9) . . ?
C16 Si1 C2 104.9(8) . . ?
C16 Si1 C14 108.5(8) . . ?
C16 Si1 C15 112.1(6) . . ?
C2 C1 Os1 153.7(5) . . ?
Si1 C2 Si1 13.7(5) 4_565 . ?
C1 C2 Si1 122.9(5) . . ?
C1 C2 Si1 122.9(5) . 4_565 ?
C1 C2 C3 111.5(6) . . ?
C3 C2 Si1 125.0(5) . 4_565 ?
C3 C2 Si1 125.0(5) . . ?
C2 C3 C4 122.0(6) . . ?
C6 C3 C2 119.9(6) . . ?
C6 C3 C4 118.1(6) . . ?
C3 C4 C9 119.0(6) . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 C9 119.8(6) . . ?
C4 C5 Os1 132.9(5) . . ?
C7 C6 C3 122.0(7) . . ?
C6 C7 C8 122.4(6) . . ?
C7 C8 C10 120.5(7) . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 C10 120.5(8) . . ?
C8 C9 C4 119.6(7) . . ?
C13 C9 C4 123.9(6) . . ?
C13 C9 C8 116.4(6) . . ?
C11 C10 C8 120.9(7) . . ?
C10 C11 C12 119.6(7) . . ?
C13 C12 C11 120.3(8) . . ?
C12 C13 C9 122.1(7) . . ?
C22 C21 P1 118.5(5) . . ?
C26 C21 P1 121.9(5) . . ?
C26 C21 C22 119.4(6) . . ?
C21 C22 C23 118.9(7) . . ?
C24 C23 C22 120.4(7) . . ?
C25 C24 C23 120.2(7) . . ?
C24 C25 C26 120.4(8) . . ?
C25 C26 C21 120.6(8) . . ?
C32 C31 P1 117.4(11) . . ?
C32 C31 C36 117.6(17) . . ?
C36 C31 P1 124.8(13) . . ?
C32A C31A P1 125.9(11) . . ?
C32A C31A C36A 118.6(14) . . ?
C36A C31A P1 115.6(11) . . ?
C31 C32 C33 121.7(16) . . ?
C31A C32A C33A 121.7(15) . . ?
C34 C33 C32 119.1(13) . . ?
C34A C33A C32A 118.2(14) . . ?
C35 C34 C33 120.0(11) . . ?
C33A C34A C35A 121.4(13) . . ?
C36 C35 C34 119.8(12) . . ?
C34A C35A C36A 119.0(13) . . ?
C35 C36 C31 121.7(15) . . ?
C31A C36A C35A 121.1(14) . . ?
C42 C41 P1 119.4(5) . . ?
C42 C41 C46 119.5(5) . . ?
C46 C41 P1 120.5(5) . . ?
C41 C42 C43 119.1(6) . . ?
C44 C43 C42 120.8(6) . . ?
C45 C44 C43 120.1(6) . . ?
C44 C45 C46 120.6(7) . . ?
C45 C46 C41 119.9(6) . . ?
Cl1S C1S Cl2S 116.2(4) . . ?
Cl3S C2S Cl4S 112.1(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
