# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sjp-as-239_auto
_database_code_depnum_ccdc_archive 'CCDC 2368150'
loop_
_audit_author_name
_audit_author_address
'SURAJ KUMAR AGRAWALLA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHUBANESWAR
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2023-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H40 Cl N P Ru Si, C3 H3, F6 P'
_chemical_formula_sum            'C36 H43 Cl F6 N P2 Ru Si'
_chemical_formula_weight         830.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cl F P Ru Si'
_chemical_oxdiff_usercomment     'LIGHT YELLOW BLOCK'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6071(2)
_cell_length_b                   13.6074(2)
_cell_length_c                   15.4123(3)
_cell_angle_alpha                92.9040(10)
_cell_angle_beta                 94.8830(10)
_cell_angle_gamma                102.109(2)
_cell_volume                     1957.97(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28336
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      77.7500
_cell_measurement_theta_min      4.2080
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    5.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.375
_diffrn_reflns_theta_min         4.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.6944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  73.00   0.50    0.20    --   49.31 -78.00  30.00  176
  2  ω     43.00 131.00   0.50    0.40    --  107.46 -78.00  30.00  176
  3  ω    103.00 172.00   0.50    0.40    --  107.46  78.00 155.00  138
  4  ω    -50.00  24.00   0.50    0.20    --  -38.50  57.00 120.00  148
  5  ω   -101.00 -23.00   0.50    0.20    --  -38.50 -65.00  17.29  156
  6  ω   -101.00 -26.00   0.50    0.20    --  -38.50 -59.00 -81.45  150
  7  ω    -62.00  26.00   0.50    0.20    --  -38.50  78.00 155.00  176
  8  ω    -42.00  28.00   0.50    0.20    --  -38.50  37.00-120.00  140
  9  ω    -13.00  61.00   0.50    0.20    --   49.31 -57.00-120.00  148
 10  ω     46.00 116.00   0.50    0.20    --   49.31  37.00-180.00  140
 11  ω    -13.00  61.00   0.50    0.20    --   49.31 -57.00  30.00  148
 12  ω    101.00 171.00   0.50    0.40    --  107.46  72.00 139.51  140
 13  ω     45.00 113.00   0.50    0.40    --  107.46-125.00-120.00  136
 14  ω     43.00 112.00   0.50    0.40    --  107.46 -45.00  90.00  138
 15  ω     43.00 112.00   0.50    0.40    --  107.46 -45.00   0.00  138
 16  ω     39.00 107.00   0.50    0.40    --  107.46 -94.00 120.00  136
 17  ω    103.00 172.00   0.50    0.40    --  107.46  77.00  60.00  138
 18  ω    103.00 172.00   0.50    0.40    --  107.46  77.00  90.00  138
 19  ω     45.00 113.00   0.50    0.40    --  107.46-125.00   0.00  136
 20  ω     39.00 116.00   0.50    0.40    --  107.46 -15.00 -30.00  154
 21  ω     39.00 107.00   0.50    0.40    --  107.46 -94.00  60.00  136
 22  ω     45.00 121.00   0.50    0.40    --  107.46 -61.00  90.00  152
 23  ω    104.00 176.00   0.50    0.40    --  107.46  30.00 -60.00  144
 24  ω    103.00 172.00   0.50    0.40    --  107.46  45.00 -90.00  138
 25  ω     39.00 137.00   0.50    0.40    --  107.46 -88.00-168.43  196
 26  ω    104.00 176.00   0.50    0.40    --  107.46  30.00   0.00  144
 27  ω    103.00 172.00   0.50    0.40    --  107.46  77.00 120.00  138
 28  ω     45.00 121.00   0.50    0.40    --  107.46 -61.00-180.00  152
 29  ω     45.00 113.00   0.50    0.40    --  107.46-125.00  30.00  136
 30  ω     39.00 107.00   0.50    0.40    --  107.46 -94.00 -90.00  136
 31  ω     39.00 107.00   0.50    0.40    --  107.46 -94.00   0.00  136
 32  ω     45.00 113.00   0.50    0.40    --  107.46-125.00 -60.00  136
 33  ω     39.00 110.00   0.50    0.40    --  107.46 -30.00 150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0276300000
_diffrn_orient_matrix_UB_12      -0.1153327000
_diffrn_orient_matrix_UB_13      0.0036617000
_diffrn_orient_matrix_UB_21      0.0724213000
_diffrn_orient_matrix_UB_22      -0.0080436000
_diffrn_orient_matrix_UB_23      -0.0847248000
_diffrn_orient_matrix_UB_31      0.1454319000
_diffrn_orient_matrix_UB_32      0.0103922000
_diffrn_orient_matrix_UB_33      0.0540603000
_diffrn_oxdiff_ac3_digest_hkl    01d97422695f4cdaaddc0e867a318994ca3718
_diffrn_oxdiff_digest_frames     
;
01e5cd394976855ab47bf1905c84c7422f00046fca3
;
_diffrn_oxdiff_digest_hkl        
;
01f3d3ac189f75e1a2a452e4ddcc0e1d2572b9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8153
_reflns_number_total             8210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.038
_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)+(0.0827P)²+3.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C27(H27), C28(H28), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C22(H22a,H22b,H22c),
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C33(H33a,H33b,H33c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.51073(2) 0.42069(2) 0.23826(2) 0.01091(9) Uani 1 1 d . . . . .
Cl1 Cl 0.57176(7) 0.32107(5) 0.12049(4) 0.02094(15) Uani 1 1 d . . . . .
P02 P 0.31607(7) 0.28696(5) 0.25939(4) 0.00954(14) Uani 1 1 d . . . . .
Si1 Si 0.02991(8) 0.05183(6) 0.28286(5) 0.01638(16) Uani 1 1 d . . . . .
N1 N 0.3772(3) 0.46023(18) 0.14247(15) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.3451(3) 0.1591(2) 0.26666(17) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.4843(3) 0.1471(2) 0.25963(19) 0.0181(6) Uani 1 1 d . . . . .
H2 H 0.558576 0.205050 0.257481 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5168(3) 0.0524(2) 0.2557(2) 0.0256(7) Uani 1 1 d . . . . .
H3 H 0.612001 0.045199 0.250395 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4080(4) -0.0313(2) 0.2597(3) 0.0312(7) Uani 1 1 d . . . . .
H4 H 0.427825 -0.096884 0.256209 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2696(3) -0.0194(2) 0.2687(2) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.196980 -0.077946 0.272295 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2321(3) 0.0745(2) 0.27268(18) 0.0163(5) Uani 1 1 d . . . . .
C7 C -0.0019(4) -0.0308(3) 0.3756(2) 0.0309(7) Uani 1 1 d . . . . .
H7A H 0.031115 -0.093055 0.363271 0.046 Uiso 1 1 calc R U . . .
H7B H -0.104334 -0.047260 0.382883 0.046 Uiso 1 1 calc R U . . .
H7C H 0.050943 0.004534 0.429363 0.046 Uiso 1 1 calc R U . . .
C8 C -0.0548(4) -0.0181(3) 0.1782(2) 0.0304(7) Uani 1 1 d . . . . .
H8A H -0.028189 0.023238 0.129512 0.046 Uiso 1 1 calc R U . . .
H8B H -0.159038 -0.033071 0.178772 0.046 Uiso 1 1 calc R U . . .
H8C H -0.021782 -0.081190 0.171326 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0673(4) 0.1549(3) 0.3056(3) 0.0394(10) Uani 1 1 d . . . . .
H9A H -0.013675 0.201256 0.353461 0.059 Uiso 1 1 calc R U . . .
H9B H -0.162789 0.125541 0.321962 0.059 Uiso 1 1 calc R U . . .
H9C H -0.076383 0.191773 0.253092 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2387(3) 0.31421(19) 0.35948(17) 0.0122(5) Uani 1 1 d . . . . .
C11 C 0.1830(3) 0.4007(2) 0.3687(2) 0.0198(6) Uani 1 1 d . . . . .
H11 H 0.185017 0.444510 0.322609 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1244(4) 0.4232(3) 0.4451(2) 0.0266(7) Uani 1 1 d . . . . .
H12 H 0.084286 0.481091 0.450304 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1248(4) 0.3607(3) 0.5136(2) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.082893 0.374857 0.565146 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1864(4) 0.2781(3) 0.5065(2) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.190374 0.237274 0.554422 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2428(3) 0.2539(2) 0.42975(18) 0.0190(6) Uani 1 1 d . . . . .
H15 H 0.284006 0.196386 0.425382 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1756(3) 0.2693(2) 0.16835(17) 0.0158(5) Uani 1 1 d . . . . .
C17 C 0.1943(4) 0.2098(2) 0.09596(19) 0.0226(6) Uani 1 1 d . . . . .
H17 H 0.273936 0.178532 0.097052 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0964(4) 0.1960(3) 0.0216(2) 0.0365(9) Uani 1 1 d . . . . .
H18 H 0.110340 0.156178 -0.027987 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0202(4) 0.2401(4) 0.0202(2) 0.0455(12) Uani 1 1 d . . . . .
H19 H -0.087970 0.229327 -0.029871 0.055 Uiso 1 1 calc R U . . .
C20 C -0.0389(4) 0.3002(4) 0.0917(3) 0.0430(11) Uani 1 1 d . . . . .
H20 H -0.119387 0.330624 0.090485 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0601(3) 0.3164(3) 0.1655(2) 0.0280(7) Uani 1 1 d . . . . .
H21 H 0.048683 0.359382 0.213651 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6670(4) 0.3343(3) 0.4209(2) 0.0294(7) Uani 1 1 d . . . . .
H22A H 0.722478 0.291728 0.392133 0.044 Uiso 1 1 calc R U . . .
H22B H 0.573333 0.293596 0.430485 0.044 Uiso 1 1 calc R U . . .
H22C H 0.718303 0.363160 0.477189 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6470(3) 0.4179(2) 0.36409(19) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.7337(3) 0.4472(2) 0.2970(2) 0.0203(6) Uani 1 1 d . . . . .
H24 H 0.803417 0.409806 0.284105 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7208(3) 0.5313(2) 0.2476(2) 0.0186(6) Uani 1 1 d . . . . .
H25 H 0.784427 0.550535 0.204571 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6146(3) 0.5860(2) 0.26212(18) 0.0158(5) Uani 1 1 d . . . . .
C27 C 0.5202(3) 0.5543(2) 0.32768(18) 0.0163(5) Uani 1 1 d . . . . .
H27 H 0.445891 0.588580 0.337708 0.020 Uiso 1 1 calc R U . . .
C28 C 0.5373(3) 0.4726(2) 0.37714(17) 0.0181(6) Uani 1 1 d . . . . .
H28 H 0.474275 0.453195 0.420472 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5911(3) 0.6730(2) 0.2096(2) 0.0200(6) Uani 1 1 d . . . . .
H29 H 0.485581 0.667912 0.198845 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6554(4) 0.7714(2) 0.2649(2) 0.0262(7) Uani 1 1 d . . . . .
H30A H 0.608353 0.772045 0.318847 0.039 Uiso 1 1 calc R U . . .
H30B H 0.640862 0.828710 0.231939 0.039 Uiso 1 1 calc R U . . .
H30C H 0.758042 0.776212 0.279311 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6517(4) 0.6726(3) 0.1205(2) 0.0280(7) Uani 1 1 d . . . . .
H31A H 0.756414 0.689039 0.129177 0.042 Uiso 1 1 calc R U . . .
H31B H 0.618201 0.722755 0.085522 0.042 Uiso 1 1 calc R U . . .
H31C H 0.619013 0.605636 0.090025 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3058(3) 0.4839(2) 0.08865(18) 0.0167(5) Uani 1 1 d . . . . .
C33 C 0.2140(3) 0.5162(3) 0.0203(2) 0.0247(6) Uani 1 1 d . . . . .
H33A H 0.273371 0.558676 -0.017962 0.037 Uiso 1 1 calc R U . . .
H33B H 0.151135 0.554615 0.046941 0.037 Uiso 1 1 calc R U . . .
H33C H 0.155865 0.456867 -0.014062 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6147(10) -0.0339(8) 0.4756(6) 0.111(4) Uani 1 1 d . . . . .
H34 H 0.691211 -0.052571 0.448280 0.133 Uiso 1 1 calc R U . . .
C35 C 0.4921(11) 0.0956(10) 0.5037(9) 0.137(5) Uani 1 1 d . . . . .
H35 H 0.486964 0.163016 0.493166 0.165 Uiso 1 1 calc R U . . .
C36 C 0.6073(12) 0.0647(8) 0.4975(4) 0.111(4) Uani 1 1 d . . . . .
H36 H 0.694916 0.113006 0.508725 0.133 Uiso 1 1 calc R U . . .
P1 P 0.12071(8) 0.66652(6) 0.24846(5) 0.01913(16) Uani 1 1 d . . . . .
F1 F 0.2046(3) 0.74349(18) 0.18638(17) 0.0435(6) Uani 1 1 d . . . . .
F2 F 0.2222(3) 0.7225(2) 0.33059(17) 0.0541(7) Uani 1 1 d . . . . .
F3 F 0.2282(2) 0.59335(16) 0.23376(14) 0.0313(4) Uani 1 1 d . . . . .
F4 F 0.0187(2) 0.61014(18) 0.16501(13) 0.0327(5) Uani 1 1 d . . . . .
F5 F 0.0103(3) 0.7369(2) 0.2626(2) 0.0592(8) Uani 1 1 d . . . . .
F6 F 0.0361(2) 0.58702(18) 0.30902(13) 0.0323(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3962(7) . ?
Ru1 P02 2.3771(6) . ?
Ru1 N1 2.040(2) . ?
Ru1 C23 2.252(3) . ?
Ru1 C24 2.203(3) . ?
Ru1 C25 2.239(3) . ?
Ru1 C26 2.259(3) . ?
Ru1 C27 2.206(3) . ?
Ru1 C28 2.196(3) . ?
P02 C1 1.826(3) . ?
P02 C10 1.823(3) . ?
P02 C16 1.832(3) . ?
Si1 C6 1.923(3) . ?
Si1 C7 1.870(3) . ?
Si1 C8 1.861(3) . ?
Si1 C9 1.876(4) . ?
N1 C32 1.134(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.420(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.397(4) . ?
C10 C15 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 C21 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(5) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.504(4) . ?
C23 C24 1.404(4) . ?
C23 C28 1.433(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.426(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(4) . ?
C26 C27 1.438(4) . ?
C26 C29 1.513(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(4) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.532(4) . ?
C29 C31 1.536(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.460(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.258(12) 2_656 ?
C34 C36 1.384(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.273(15) . ?
C36 H36 0.9500 . ?
P1 F1 1.594(2) . ?
P1 F2 1.585(2) . ?
P1 F3 1.599(2) . ?
P1 F4 1.604(2) . ?
P1 F5 1.593(2) . ?
P1 F6 1.601(2) . ?

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
P02 Ru1 Cl1 89.79(2) . . ?
N1 Ru1 Cl1 83.06(7) . . ?
N1 Ru1 P02 86.26(7) . . ?
N1 Ru1 C23 163.26(11) . . ?
N1 Ru1 C24 144.64(11) . . ?
N1 Ru1 C25 108.35(10) . . ?
N1 Ru1 C26 87.47(10) . . ?
N1 Ru1 C27 95.53(10) . . ?
N1 Ru1 C28 126.83(11) . . ?
C23 Ru1 Cl1 112.78(9) . . ?
C23 Ru1 P02 98.71(8) . . ?
C23 Ru1 C26 79.82(10) . . ?
C24 Ru1 Cl1 89.25(9) . . ?
C24 Ru1 P02 128.32(8) . . ?
C24 Ru1 C23 36.72(12) . . ?
C24 Ru1 C25 37.45(11) . . ?
C24 Ru1 C26 67.01(11) . . ?
C24 Ru1 C27 79.23(11) . . ?
C25 Ru1 Cl1 92.96(8) . . ?
C25 Ru1 P02 165.35(8) . . ?
C25 Ru1 C23 66.98(11) . . ?
C25 Ru1 C26 36.51(11) . . ?
C26 Ru1 Cl1 120.61(8) . . ?
C26 Ru1 P02 147.91(8) . . ?
C27 Ru1 Cl1 158.04(8) . . ?
C27 Ru1 P02 112.04(8) . . ?
C27 Ru1 C23 67.77(11) . . ?
C27 Ru1 C25 66.58(11) . . ?
C27 Ru1 C26 37.54(10) . . ?
C28 Ru1 Cl1 150.11(8) . . ?
C28 Ru1 P02 91.90(8) . . ?
C28 Ru1 C23 37.56(12) . . ?
C28 Ru1 C24 66.58(12) . . ?
C28 Ru1 C25 78.63(11) . . ?
C28 Ru1 C26 67.29(10) . . ?
C28 Ru1 C27 37.32(11) . . ?
C1 P02 Ru1 119.76(9) . . ?
C1 P02 C16 101.54(13) . . ?
C10 P02 Ru1 109.99(8) . . ?
C10 P02 C1 105.11(12) . . ?
C10 P02 C16 108.32(13) . . ?
C16 P02 Ru1 111.34(9) . . ?
C7 Si1 C6 105.46(15) . . ?
C7 Si1 C9 104.56(19) . . ?
C8 Si1 C6 104.69(14) . . ?
C8 Si1 C7 110.28(16) . . ?
C8 Si1 C9 107.6(2) . . ?
C9 Si1 C6 123.92(14) . . ?
C32 N1 Ru1 178.3(2) . . ?
C2 C1 P02 116.2(2) . . ?
C2 C1 C6 120.8(3) . . ?
C6 C1 P02 122.8(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 Si1 136.5(2) . . ?
C5 C6 Si1 107.7(2) . . ?
C5 C6 C1 115.8(3) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P02 119.8(2) . . ?
C15 C10 P02 121.1(2) . . ?
C15 C10 C11 119.0(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 P02 116.1(2) . . ?
C17 C16 C21 119.4(3) . . ?
C21 C16 P02 124.3(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.8(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C22 C23 Ru1 132.6(2) . . ?
C24 C23 Ru1 69.74(16) . . ?
C24 C23 C22 122.6(3) . . ?
C24 C23 C28 116.7(3) . . ?
C28 C23 Ru1 69.11(15) . . ?
C28 C23 C22 120.7(3) . . ?
Ru1 C24 H24 127.0 . . ?
C23 C24 Ru1 73.54(16) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(3) . . ?
C25 C24 Ru1 72.65(16) . . ?
C25 C24 H24 118.9 . . ?
Ru1 C25 H25 130.6 . . ?
C24 C25 Ru1 69.91(15) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 Ru1 72.52(15) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 Ru1 70.97(16) . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C29 123.4(3) . . ?
C27 C26 Ru1 69.25(15) . . ?
C27 C26 C29 118.6(3) . . ?
C29 C26 Ru1 128.88(19) . . ?
Ru1 C27 H27 128.2 . . ?
C26 C27 Ru1 73.22(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 Ru1 70.95(16) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
Ru1 C28 H28 128.3 . . ?
C23 C28 Ru1 73.33(16) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 Ru1 71.73(15) . . ?
C27 C28 C23 122.0(3) . . ?
C27 C28 H28 119.0 . . ?
C26 C29 H29 107.9 . . ?
C26 C29 C30 108.3(2) . . ?
C26 C29 C31 113.4(3) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C31 111.4(3) . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C33 178.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 124.1 2_656 . ?
C35 C34 C36 111.8(12) 2_656 . ?
C36 C34 H34 124.1 . . ?
C34 C35 H35 121.2 2_656 . ?
C34 C35 C36 117.7(13) 2_656 . ?
C36 C35 H35 121.2 . . ?
C34 C36 H36 117.5 . . ?
C35 C36 C34 125.1(10) . . ?
C35 C36 H36 117.5 . . ?
F1 P1 F3 89.75(13) . . ?
F1 P1 F4 89.51(12) . . ?
F1 P1 F6 178.60(14) . . ?
F2 P1 F1 90.20(15) . . ?
F2 P1 F3 90.45(15) . . ?
F2 P1 F4 179.68(15) . . ?
F2 P1 F5 90.64(17) . . ?
F2 P1 F6 90.90(14) . . ?
F3 P1 F4 89.43(12) . . ?
F3 P1 F6 89.37(11) . . ?
F5 P1 F1 91.26(16) . . ?
F5 P1 F3 178.51(15) . . ?
F5 P1 F4 89.48(15) . . ?
F5 P1 F6 89.60(15) . . ?
F6 P1 F4 89.39(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P02 C1 C2 0.3(2) . . . . ?
Ru1 P02 C1 C6 -175.16(19) . . . . ?
Ru1 P02 C10 C11 59.7(2) . . . . ?
Ru1 P02 C10 C15 -115.9(2) . . . . ?
Ru1 P02 C16 C17 84.2(2) . . . . ?
Ru1 P02 C16 C21 -91.2(3) . . . . ?
Ru1 C23 C24 C25 56.4(2) . . . . ?
Ru1 C23 C28 C27 -55.0(2) . . . . ?
Ru1 C24 C25 C26 53.9(2) . . . . ?
Ru1 C25 C26 C27 52.6(2) . . . . ?
Ru1 C25 C26 C29 -124.6(3) . . . . ?
Ru1 C26 C27 C28 55.2(2) . . . . ?
Ru1 C26 C29 C30 165.2(2) . . . . ?
Ru1 C26 C29 C31 -70.7(3) . . . . ?
Ru1 C27 C28 C23 55.7(2) . . . . ?
P02 C1 C2 C3 -173.7(3) . . . . ?
P02 C1 C6 Si1 -4.6(4) . . . . ?
P02 C1 C6 C5 173.6(2) . . . . ?
P02 C10 C11 C12 -179.5(2) . . . . ?
P02 C10 C15 C14 178.2(2) . . . . ?
P02 C16 C17 C18 -176.9(2) . . . . ?
P02 C16 C21 C20 177.9(3) . . . . ?
C1 P02 C10 C11 -170.1(2) . . . . ?
C1 P02 C10 C15 14.3(3) . . . . ?
C1 P02 C16 C17 -44.3(2) . . . . ?
C1 P02 C16 C21 140.2(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 Si1 -179.9(2) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 Si1 178.9(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C10 P02 C1 C2 -123.9(2) . . . . ?
C10 P02 C1 C6 60.6(2) . . . . ?
C10 P02 C16 C17 -154.7(2) . . . . ?
C10 P02 C16 C21 29.9(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C10 C15 C14 2.6(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 C15 -2.8(5) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C15 C10 C11 C12 -3.8(4) . . . . ?
C16 P02 C1 C2 123.3(2) . . . . ?
C16 P02 C1 C6 -52.2(2) . . . . ?
C16 P02 C10 C11 -62.2(2) . . . . ?
C16 P02 C10 C15 122.2(2) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C16 C21 C20 2.7(5) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C16 -2.1(6) . . . . ?
C21 C16 C17 C18 -1.2(5) . . . . ?
C22 C23 C24 Ru1 128.3(3) . . . . ?
C22 C23 C24 C25 -175.3(3) . . . . ?
C22 C23 C28 Ru1 -128.0(3) . . . . ?
C22 C23 C28 C27 177.0(3) . . . . ?
C23 C24 C25 Ru1 -56.8(2) . . . . ?
C23 C24 C25 C26 -2.8(4) . . . . ?
C24 C23 C28 Ru1 52.7(2) . . . . ?
C24 C23 C28 C27 -2.3(4) . . . . ?
C24 C25 C26 Ru1 -52.7(2) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C26 C29 -177.3(3) . . . . ?
C25 C26 C27 Ru1 -53.4(2) . . . . ?
C25 C26 C27 C28 1.8(4) . . . . ?
C25 C26 C29 C30 -103.1(3) . . . . ?
C25 C26 C29 C31 21.0(4) . . . . ?
C26 C27 C28 Ru1 -56.2(2) . . . . ?
C26 C27 C28 C23 -0.5(4) . . . . ?
C27 C26 C29 C30 79.7(3) . . . . ?
C27 C26 C29 C31 -156.1(3) . . . . ?
C28 C23 C24 Ru1 -52.4(2) . . . . ?
C28 C23 C24 C25 4.0(4) . . . . ?
C29 C26 C27 Ru1 123.9(2) . . . . ?
C29 C26 C27 C28 179.1(2) . . . . ?
C34 C35 C36 C34 28.3(19) 2_656 . . . ?
C35 C34 C36 C35 -26.9(17) 2_656 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 187.5 44.9 '2 C3H3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_ska-ad-p-sih
_database_code_depnum_ccdc_archive 'CCDC 2368156'
loop_
_audit_author_name
_audit_author_address
'SURAJ KUMAR AGRAWALLA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 P Si'
_chemical_formula_sum            'C20 H21 P Si'
_chemical_formula_weight         320.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Si'
_chemical_oxdiff_usercomment     'white block'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.49780(10)
_cell_length_b                   20.0084(2)
_cell_length_c                   24.0485(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3607.73(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23467
_cell_measurement_temperature    99.97
_cell_measurement_theta_max      77.2900
_cell_measurement_theta_min      4.2780
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_preparation       'As per reaction scheme'
_exptl_crystal_recrystallization_method 'vapour diffusion method'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37246
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.822
_diffrn_reflns_theta_min         4.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -35.00   0.50    1.00    --  -38.50 -29.00 -69.00  144
  2  ω    -19.00  53.00   0.50    1.00    --   49.06 -29.00 -69.00  144
  3  ω     46.00 117.00   0.50    1.00    --   49.06  29.00  91.00  142
  4  ω    104.00 175.00   0.50    4.00    --  106.83  29.00  91.00  142
  5  ω     39.00 110.00   0.50    4.00    --  106.83 -29.00 -69.00  142
  6  ω    -42.00  30.00   0.50    1.00    --  -38.50  29.00  91.00  144
  7  ω    -42.00  28.00   0.50    1.00    --  -38.50  38.00 150.00  140
  8  ω   -108.00 -33.00   0.50    1.00    --  -38.50 -19.00   0.00  150
  9  ω     28.00  98.00   0.50    1.00    --   49.06-125.00-150.00  140
 10  ω     28.00  98.00   0.50    1.00    --   49.06-125.00 -60.00  140
 11  ω     39.00 106.00   0.50    4.00    --  106.83 -94.00 150.00  134
 12  ω     44.00 112.00   0.50    4.00    --  106.83-125.00  30.00  136
 13  ω     44.00 112.00   0.50    4.00    --  106.83-125.00 -30.00  136
 14  ω    102.00 171.00   0.50    4.00    --  106.83  45.00 150.00  138
 15  ω    103.00 171.00   0.50    4.00    --  106.83  77.00  30.00  136
 16  ω     39.00 106.00   0.50    4.00    --  106.83 -94.00  60.00  134
 17  ω    108.00 134.00   0.50    4.00    --  106.83  77.00   0.00   52
 18  ω     77.00 106.00   0.50    4.00    --  106.83 -94.00-150.00   58
 19  ω     40.00 109.00   0.50    4.00    --  106.83 -30.00 150.00  138
 20  ω    105.00 157.00   0.50    4.00    --  106.83  30.00 120.00  104
 21  ω     78.00 112.00   0.50    4.00    --  106.83 -61.00 -60.00   68
 22  ω     51.00  84.00   0.50    4.00    --  106.83 -77.00 150.00   66
 23  ω     87.00 117.00   0.50    4.00    --  106.83 -77.00 150.00   60
 24  ω     53.00  88.00   0.50    4.00    --  106.83 -94.00 -90.00   70
 25  ω    137.00 168.00   0.50    4.00    --  106.83  77.00  90.00   62
 26  ω     43.00  82.00   0.50    4.00    --  106.83 -45.00 150.00   78
 27  ω     54.00 115.00   0.50    4.00    --  106.83 -61.00  30.00  122
 28  ω     97.00 129.00   0.50    4.00    --  106.83 125.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225848000
_diffrn_orient_matrix_UB_12      0.0709619000
_diffrn_orient_matrix_UB_13      -0.0237992000
_diffrn_orient_matrix_UB_21      -0.2041436000
_diffrn_orient_matrix_UB_22      0.0068101000
_diffrn_orient_matrix_UB_23      -0.0045543000
_diffrn_orient_matrix_UB_31      -0.0067975000
_diffrn_orient_matrix_UB_32      0.0290689000
_diffrn_orient_matrix_UB_33      0.0592980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                7167
_reflns_number_total             7507
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2935 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.346(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+1.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P 0.33939(10) 0.62177(4) 0.33464(3) 0.01912(16) Uani 1 1 d . . . . .
Si1 Si 0.25555(11) 0.47769(4) 0.39781(3) 0.02179(18) Uani 1 1 d . . . . .
H1 H 0.149954 0.508000 0.394782 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4613(4) 0.52890(15) 0.41382(11) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.5856(4) 0.50547(16) 0.45274(12) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.560412 0.465535 0.472612 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7439(5) 0.53880(16) 0.46306(12) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.826067 0.521481 0.489453 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7825(4) 0.59746(15) 0.43487(12) 0.0233(6) Uani 1 1 d . . . . .
H4 H 0.891209 0.620415 0.441734 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6613(4) 0.62239(15) 0.39658(12) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.687577 0.662694 0.377375 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5014(4) 0.58923(14) 0.38582(12) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.2198(4) 0.68510(14) 0.37579(12) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.2710(4) 0.70561(15) 0.42919(12) 0.0227(6) Uani 1 1 d . . . . .
H8 H 0.372992 0.686322 0.446265 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1732(5) 0.75409(16) 0.45733(13) 0.0267(7) Uani 1 1 d . . . . .
H9 H 0.208077 0.767348 0.493667 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0252(4) 0.78316(16) 0.43270(14) 0.0275(7) Uani 1 1 d . . . . .
H10 H -0.039645 0.816962 0.451712 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0279(4) 0.76261(16) 0.38006(14) 0.0268(7) Uani 1 1 d . . . . .
H11 H -0.130121 0.782022 0.363217 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0681(4) 0.71375(16) 0.35200(13) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.030102 0.699661 0.316182 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4837(4) 0.67478(15) 0.29121(12) 0.0202(6) Uani 1 1 d . . . . .
C14 C 0.5127(4) 0.74278(15) 0.30017(12) 0.0217(6) Uani 1 1 d . . . . .
H14 H 0.457551 0.764289 0.330901 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6210(4) 0.77927(16) 0.26480(13) 0.0249(6) Uani 1 1 d . . . . .
H15 H 0.638898 0.825632 0.271229 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7033(4) 0.74847(16) 0.22008(13) 0.0263(7) Uani 1 1 d . . . . .
H16 H 0.777906 0.773613 0.195964 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6765(5) 0.68076(17) 0.21054(13) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.733388 0.659416 0.180043 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5663(4) 0.64433(16) 0.24566(13) 0.0243(6) Uani 1 1 d . . . . .
H18 H 0.546776 0.598180 0.238665 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2866(5) 0.43225(16) 0.33080(13) 0.0282(7) Uani 1 1 d . . . . .
H19A H 0.316843 0.464255 0.301425 0.042 Uiso 1 1 calc R U . . .
H19B H 0.176023 0.408960 0.321028 0.042 Uiso 1 1 calc R U . . .
H19C H 0.383404 0.399669 0.334744 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2164(6) 0.4155(2) 0.45468(15) 0.0414(9) Uani 1 1 d . . . . .
H20A H 0.317634 0.384656 0.456694 0.062 Uiso 1 1 calc R U . . .
H20B H 0.107066 0.390347 0.446897 0.062 Uiso 1 1 calc R U . . .
H20C H 0.203878 0.439032 0.490217 0.062 Uiso 1 1 calc R U . . .
P2 P 0.36128(10) 0.46332(4) 0.67602(3) 0.01963(16) Uani 1 1 d . . . . .
Si2 Si 0.27459(12) 0.32042(4) 0.61460(3) 0.02335(18) Uani 1 1 d . . . . .
H2A H 0.171094 0.351772 0.617325 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4839(4) 0.36906(15) 0.59890(12) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.6098(5) 0.34313(16) 0.56163(13) 0.0264(7) Uani 1 1 d . . . . .
H22 H 0.583189 0.303036 0.542170 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7720(5) 0.37440(16) 0.55239(12) 0.0265(6) Uani 1 1 d . . . . .
H23 H 0.855609 0.355482 0.527227 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8118(4) 0.43324(16) 0.57993(12) 0.0244(6) Uani 1 1 d . . . . .
H24 H 0.923232 0.454702 0.574041 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6884(4) 0.46060(15) 0.61606(12) 0.0217(6) Uani 1 1 d . . . . .
H25 H 0.715244 0.501412 0.634437 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5249(4) 0.42931(14) 0.62605(12) 0.0195(6) Uani 1 1 d . . . . .
C27 C 0.5028(4) 0.51820(15) 0.71834(12) 0.0208(6) Uani 1 1 d . . . . .
C28 C 0.5849(5) 0.48983(16) 0.76464(13) 0.0254(6) Uani 1 1 d . . . . .
H28 H 0.564226 0.444114 0.773159 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6963(5) 0.52728(17) 0.79846(13) 0.0292(7) Uani 1 1 d . . . . .
H29 H 0.753300 0.507141 0.829506 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7240(5) 0.59446(17) 0.78670(14) 0.0290(7) Uani 1 1 d . . . . .
H30 H 0.799711 0.620446 0.809861 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6412(5) 0.62364(16) 0.74111(13) 0.0256(6) Uani 1 1 d . . . . .
H31 H 0.659309 0.669679 0.733286 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5326(4) 0.58566(15) 0.70715(12) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.477406 0.605765 0.675766 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2398(4) 0.52366(14) 0.63233(11) 0.0210(6) Uani 1 1 d . . . . .
C34 C 0.0891(4) 0.55410(15) 0.65545(13) 0.0246(6) Uani 1 1 d . . . . .
H34 H 0.054890 0.543697 0.692496 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0112(4) 0.59945(16) 0.62473(15) 0.0273(7) Uani 1 1 d . . . . .
H35 H -0.112076 0.620430 0.641055 0.033 Uiso 1 1 calc R U . . .
C36 C 0.0359(5) 0.61413(16) 0.57016(14) 0.0286(7) Uani 1 1 d . . . . .
H36 H -0.032090 0.645202 0.549112 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1829(5) 0.58303(16) 0.54678(13) 0.0271(7) Uani 1 1 d . . . . .
H37 H 0.214323 0.592192 0.509279 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2841(4) 0.53883(15) 0.57753(12) 0.0230(6) Uani 1 1 d . . . . .
H38 H 0.385579 0.518431 0.561063 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3024(5) 0.27527(16) 0.68150(14) 0.0293(7) Uani 1 1 d . . . . .
H39A H 0.398688 0.242436 0.677948 0.044 Uiso 1 1 calc R U . . .
H39B H 0.190998 0.252273 0.690926 0.044 Uiso 1 1 calc R U . . .
H39C H 0.332079 0.307268 0.710925 0.044 Uiso 1 1 calc R U . . .
C40 C 0.2330(7) 0.2583(2) 0.55792(15) 0.0461(10) Uani 1 1 d . . . . .
H40A H 0.237446 0.280861 0.521795 0.069 Uiso 1 1 calc R U . . .
H40B H 0.115114 0.238012 0.563059 0.069 Uiso 1 1 calc R U . . .
H40C H 0.324583 0.223360 0.559232 0.069 Uiso 1 1 calc R U . . .


_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
P1 C6 1.848(3) . ?
P1 C7 1.841(3) . ?
P1 C13 1.840(3) . ?
Si1 H1 1.0000 . ?
Si1 C1 1.891(3) . ?
Si1 C19 1.865(3) . ?
Si1 C20 1.872(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.415(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C7 C8 1.402(4) . ?
C7 C12 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C18 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P2 C26 1.847(3) . ?
P2 C27 1.835(3) . ?
P2 C33 1.842(3) . ?
Si2 H2A 1.0000 . ?
Si2 C21 1.885(3) . ?
Si2 C39 1.857(3) . ?
Si2 C40 1.871(4) . ?
C21 C22 1.401(4) . ?
C21 C26 1.405(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C27 C28 1.393(4) . ?
C27 C32 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(4) . ?
C33 C38 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C7 P1 C6 101.82(13) . . ?
C13 P1 C6 101.21(14) . . ?
C13 P1 C7 101.24(13) . . ?
C1 Si1 H1 109.4 . . ?
C19 Si1 H1 109.4 . . ?
C19 Si1 C1 109.76(14) . . ?
C19 Si1 C20 109.09(17) . . ?
C20 Si1 H1 109.4 . . ?
C20 Si1 C1 109.83(16) . . ?
C2 C1 Si1 119.8(2) . . ?
C2 C1 C6 117.5(3) . . ?
C6 C1 Si1 122.6(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 P1 118.5(2) . . ?
C5 C6 P1 121.4(2) . . ?
C5 C6 C1 120.0(3) . . ?
C8 C7 P1 124.1(2) . . ?
C12 C7 P1 117.3(2) . . ?
C12 C7 C8 118.6(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 124.5(2) . . ?
C14 C13 C18 118.5(3) . . ?
C18 C13 P1 117.0(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 P2 C26 101.36(14) . . ?
C27 P2 C33 102.14(13) . . ?
C33 P2 C26 101.48(13) . . ?
C21 Si2 H2A 109.6 . . ?
C39 Si2 H2A 109.6 . . ?
C39 Si2 C21 109.35(15) . . ?
C39 Si2 C40 109.05(17) . . ?
C40 Si2 H2A 109.6 . . ?
C40 Si2 C21 109.65(17) . . ?
C22 C21 Si2 119.9(2) . . ?
C22 C21 C26 117.9(3) . . ?
C26 C21 Si2 122.2(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 P2 118.2(2) . . ?
C25 C26 P2 122.0(2) . . ?
C25 C26 C21 119.8(3) . . ?
C28 C27 P2 117.1(2) . . ?
C28 C27 C32 118.6(3) . . ?
C32 C27 P2 124.4(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P2 117.3(2) . . ?
C38 C33 P2 124.4(2) . . ?
C38 C33 C34 118.3(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
P1 C7 C8 C9 179.7(2) . . . . ?
P1 C7 C12 C11 -179.0(2) . . . . ?
P1 C13 C14 C15 -178.8(2) . . . . ?
P1 C13 C18 C17 179.6(3) . . . . ?
Si1 C1 C2 C3 175.5(2) . . . . ?
Si1 C1 C6 P1 3.8(3) . . . . ?
Si1 C1 C6 C5 -175.4(2) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C1 C6 P1 -179.5(2) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 P1 -179.7(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 P1 C7 C8 8.4(3) . . . . ?
C6 P1 C7 C12 -171.1(2) . . . . ?
C6 P1 C13 C14 -92.0(3) . . . . ?
C6 P1 C13 C18 89.3(3) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
C7 P1 C6 C1 98.7(2) . . . . ?
C7 P1 C6 C5 -82.1(3) . . . . ?
C7 P1 C13 C14 12.6(3) . . . . ?
C7 P1 C13 C18 -166.1(2) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C13 P1 C6 C1 -157.2(2) . . . . ?
C13 P1 C6 C5 22.1(3) . . . . ?
C13 P1 C7 C8 -95.7(3) . . . . ?
C13 P1 C7 C12 84.8(2) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C19 Si1 C1 C2 -101.5(3) . . . . ?
C19 Si1 C1 C6 75.1(3) . . . . ?
C20 Si1 C1 C2 18.4(3) . . . . ?
C20 Si1 C1 C6 -165.0(3) . . . . ?
P2 C27 C28 C29 179.0(3) . . . . ?
P2 C27 C32 C31 -180.0(2) . . . . ?
P2 C33 C34 C35 -179.0(2) . . . . ?
P2 C33 C38 C37 177.8(2) . . . . ?
Si2 C21 C22 C23 -174.5(2) . . . . ?
Si2 C21 C26 P2 -3.2(3) . . . . ?
Si2 C21 C26 C25 174.9(2) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 P2 -179.2(2) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 P2 177.8(2) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C26 P2 C27 C28 -89.1(3) . . . . ?
C26 P2 C27 C32 91.0(3) . . . . ?
C26 P2 C33 C34 172.8(2) . . . . ?
C26 P2 C33 C38 -4.6(3) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
C27 P2 C26 C21 158.6(2) . . . . ?
C27 P2 C26 C25 -19.4(3) . . . . ?
C27 P2 C33 C34 -82.7(2) . . . . ?
C27 P2 C33 C38 99.8(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C27 0.7(5) . . . . ?
C32 C27 C28 C29 -1.1(5) . . . . ?
C33 P2 C26 C21 -96.3(2) . . . . ?
C33 P2 C26 C25 85.6(3) . . . . ?
C33 P2 C27 C28 166.3(2) . . . . ?
C33 P2 C27 C32 -13.6(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
C36 C37 C38 C33 1.0(5) . . . . ?
C38 C33 C34 C35 -1.4(4) . . . . ?
C39 Si2 C21 C22 99.4(3) . . . . ?
C39 Si2 C21 C26 -76.5(3) . . . . ?
C40 Si2 C21 C22 -20.1(3) . . . . ?
C40 Si2 C21 C26 164.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_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 1.694
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_sjp-as-385_auto
_database_code_depnum_ccdc_archive 'CCDC 2368152'
loop_
_audit_author_name
_audit_author_address
'SURAJ KUMAR AGRAWALLA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H35 Cl O P Ru Si, C H2 Cl2, Cl'
_chemical_formula_sum            'C31 H37 Cl4 O P Ru Si'
_chemical_formula_weight         727.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Si Ru Cl '
_chemical_oxdiff_usercomment     'RED BLOCK'
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'
O O 0.0492 0.0322 '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'
Ru Ru 0.0552 3.2960 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6049(2)
_cell_length_b                   23.5234(4)
_cell_length_c                   13.4560(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.060(2)
_cell_angle_gamma                90
_cell_volume                     3343.70(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21330
_cell_measurement_temperature    250(6)
_cell_measurement_theta_max      77.7420
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   0.239
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    7.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.290
_diffrn_reflns_theta_min         3.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -25.00   0.50    0.50    --  -38.50 -62.00 -66.00  152
  2  ω    -52.00  24.00   0.50    0.50    --  -38.50  62.00  70.00  152
  3  ω     36.00 112.00   0.50    0.50    --   49.56  62.00  70.00  152
  4  ω    -13.00  63.00   0.50    0.50    --   49.56 -62.00 -66.00  152
  5  ω     45.00 121.00   0.50    1.00    --  107.46 -62.00 -66.00  152
  6  ω     94.00 170.00   0.50    1.00    --  107.46  62.00  70.00  152
  7  ω   -101.00 -27.00   0.50    0.50    --  -38.50 -57.00-150.00  148
  8  ω     46.00 116.00   0.50    0.50    --   49.56  37.00-180.00  140
  9  ω    104.00 176.00   0.50    1.00    --  107.46  30.00   0.00  144
 10  ω     45.00 113.00   0.50    1.00    --  107.46-125.00   0.00  136
 11  ω    103.00 172.00   0.50    1.00    --  107.46  77.00  90.00  138
 12  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 -60.00  144
 13  ω    104.00 176.00   0.50    1.00    --  107.46  30.00 -30.00  144
 14  ω     97.00 170.00   0.50    1.00    --  107.46 125.00   0.00  146
 15  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 120.00  144
 16  ω     45.00  71.00   0.50    1.00    --  107.46 -45.00   0.00   52
 17  ω     85.00 111.00   0.50    1.00    --  107.46 -45.00   0.00   52
 18  ω     55.00 107.00   0.50    1.00    --  107.46 -94.00-150.00  104
 19  ω     39.00 104.00   0.50    1.00    --  107.46 -94.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064647000
_diffrn_orient_matrix_UB_12      0.0474381000
_diffrn_orient_matrix_UB_13      -0.0792285000
_diffrn_orient_matrix_UB_21      0.1456800000
_diffrn_orient_matrix_UB_22      0.0019019000
_diffrn_orient_matrix_UB_23      0.0062572000
_diffrn_orient_matrix_UB_31      -0.0005528000
_diffrn_orient_matrix_UB_32      -0.0451122000
_diffrn_orient_matrix_UB_33      -0.0830366000
_diffrn_oxdiff_digest_frames     
;
01aa366fa75c17d5cdfe5c05897a7a0c2b00030fe0f
;
_diffrn_oxdiff_digest_hkl        
;
010b2e07857e2120f867fba7199002ca5264f1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6640
_reflns_number_total             7026
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.020
_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)+(0.0860P)²+4.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1310
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75064(2) 0.72759(2) 0.34733(2) 0.02569(10) Uani 1 1 d . . . . .
Cl1 Cl 0.64612(9) 0.72107(4) 0.18250(6) 0.0423(2) Uani 1 1 d . . . . .
P1 P 0.72991(7) 0.62792(3) 0.35732(5) 0.02517(16) Uani 1 1 d . . . . .
Si1 Si 0.43468(9) 0.68875(5) 0.35860(8) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.5665(2) 0.72205(10) 0.40085(18) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.553858 0.740164 0.451959 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4762(3) 0.62808(16) 0.2774(3) 0.0384(7) Uani 1 1 d . . . . .
C2 C 0.3778(4) 0.6083(2) 0.2108(3) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.297905 0.625626 0.209830 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3945(4) 0.5639(2) 0.1461(3) 0.0584(11) Uani 1 1 d . . . . .
H3 H 0.326398 0.551330 0.102190 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5106(5) 0.53807(18) 0.1461(3) 0.0536(10) Uani 1 1 d . . . . .
H4 H 0.522151 0.507877 0.102006 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6105(4) 0.55660(15) 0.2110(2) 0.0404(7) Uani 1 1 d . . . . .
H5 H 0.689891 0.538869 0.210902 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5944(3) 0.60116(14) 0.2762(2) 0.0324(6) Uani 1 1 d . . . . .
C7 C 0.3614(5) 0.6599(3) 0.4686(4) 0.0815(17) Uani 1 1 d . . . . .
H7A H 0.419557 0.633545 0.504081 0.122 Uiso 1 1 calc R U . . .
H7B H 0.283583 0.640236 0.446402 0.122 Uiso 1 1 calc R U . . .
H7C H 0.342895 0.690871 0.512601 0.122 Uiso 1 1 calc R U . . .
C8 C 0.3286(5) 0.7401(3) 0.2881(5) 0.0791(17) Uani 1 1 d . . . . .
H8A H 0.302961 0.769290 0.333098 0.119 Uiso 1 1 calc R U . . .
H8B H 0.254204 0.720332 0.258527 0.119 Uiso 1 1 calc R U . . .
H8C H 0.372980 0.757456 0.235946 0.119 Uiso 1 1 calc R U . . .
C9 C 0.8663(3) 0.58775(13) 0.3222(2) 0.0297(6) Uani 1 1 d . . . . .
C10 C 0.9200(3) 0.60506(14) 0.2359(2) 0.0358(7) Uani 1 1 d . . . . .
H10 H 0.885375 0.636117 0.198983 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0229(4) 0.57694(17) 0.2049(3) 0.0450(8) Uani 1 1 d . . . . .
H11 H 1.057829 0.588681 0.146486 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0758(4) 0.53145(19) 0.2590(3) 0.0538(10) Uani 1 1 d . . . . .
H12 H 1.146259 0.512364 0.237311 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0246(4) 0.51433(18) 0.3445(3) 0.0511(9) Uani 1 1 d . . . . .
H13 H 1.060491 0.483501 0.381313 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9203(3) 0.54224(16) 0.3768(3) 0.0409(7) Uani 1 1 d . . . . .
H14 H 0.886090 0.530409 0.435512 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6968(3) 0.60088(14) 0.4800(2) 0.0316(6) Uani 1 1 d . . . . .
C16 C 0.7074(4) 0.63604(16) 0.5624(2) 0.0413(8) Uani 1 1 d . . . . .
H16 H 0.731776 0.674170 0.555671 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6823(5) 0.6153(2) 0.6554(3) 0.0553(10) Uani 1 1 d . . . . .
H17 H 0.689093 0.639603 0.711078 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6481(4) 0.5601(2) 0.6664(3) 0.0523(10) Uani 1 1 d . . . . .
H18 H 0.633274 0.546238 0.729795 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6350(4) 0.52440(18) 0.5845(3) 0.0493(9) Uani 1 1 d . . . . .
H19 H 0.610060 0.486408 0.592012 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6588(3) 0.54488(15) 0.4910(3) 0.0388(7) Uani 1 1 d . . . . .
H20 H 0.649146 0.520777 0.435131 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9379(4) 0.72955(15) 0.4357(3) 0.0436(9) Uani 1 1 d . . . . .
C22 C 0.9525(3) 0.73743(18) 0.3327(3) 0.0460(9) Uani 1 1 d . . . . .
H22 H 1.007720 0.713644 0.300834 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8862(4) 0.77991(17) 0.2782(3) 0.0472(9) Uani 1 1 d . . . . .
H23 H 0.896170 0.783505 0.209772 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8034(4) 0.81820(15) 0.3231(3) 0.0477(9) Uani 1 1 d . . . . .
C25 C 0.7882(4) 0.80962(15) 0.4247(3) 0.0446(8) Uani 1 1 d . . . . .
H25 H 0.733270 0.833532 0.456564 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8533(4) 0.76592(15) 0.4802(3) 0.0416(8) Uani 1 1 d . . . . .
H26 H 0.840080 0.761042 0.547860 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0112(5) 0.6847(2) 0.4952(4) 0.0686(14) Uani 1 1 d . . . . .
H27A H 0.964100 0.672793 0.550247 0.103 Uiso 1 1 calc R U . . .
H27B H 1.092460 0.699975 0.521156 0.103 Uiso 1 1 calc R U . . .
H27C H 1.024371 0.652287 0.452783 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7276(6) 0.8609(2) 0.2579(5) 0.0773(16) Uani 1 1 d . . . . .
H28 H 0.708943 0.842574 0.192032 0.093 Uiso 1 1 calc R U . . .
C29 C 0.8117(10) 0.9105(3) 0.2415(8) 0.146(4) Uani 1 1 d . . . . .
H29A H 0.827074 0.931787 0.303165 0.219 Uiso 1 1 calc R U . . .
H29B H 0.770946 0.934993 0.190248 0.219 Uiso 1 1 calc R U . . .
H29C H 0.891523 0.896970 0.220508 0.219 Uiso 1 1 calc R U . . .
C30 C 0.6031(8) 0.8752(4) 0.2946(8) 0.138(4) Uani 1 1 d . . . . .
H30A H 0.556982 0.840469 0.305321 0.207 Uiso 1 1 calc R U . . .
H30B H 0.554686 0.898476 0.245403 0.207 Uiso 1 1 calc R U . . .
H30C H 0.616571 0.896001 0.356842 0.207 Uiso 1 1 calc R U . . .
Cl3 Cl 0.61834(19) 0.63676(11) -0.07830(12) 0.1132(7) Uani 1 1 d . . . . .
Cl4 Cl 0.8215(2) 0.55813(11) -0.0333(2) 0.1499(11) Uani 1 1 d . . . . .
C31 C 0.7526(6) 0.6219(2) -0.0042(4) 0.0749(14) Uani 1 1 d . . . . .
H31A H 0.732453 0.620675 0.065490 0.090 Uiso 1 1 calc R U . . .
H31B H 0.813831 0.652606 -0.010369 0.090 Uiso 1 1 calc R U . . .
Cl2 Cl 0.54563(11) 0.78933(5) 0.57791(8) 0.0607(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3955(8) . ?
Ru1 P1 2.3599(8) . ?
Ru1 O1 2.144(2) . ?
Ru1 C21 2.224(3) . ?
Ru1 C22 2.180(3) . ?
Ru1 C23 2.164(3) . ?
Ru1 C24 2.235(3) . ?
Ru1 C25 2.212(3) . ?
Ru1 C26 2.203(3) . ?
P1 C6 1.837(3) . ?
P1 C9 1.825(3) . ?
P1 C15 1.832(3) . ?
Si1 O1 1.659(3) . ?
Si1 C1 1.873(4) . ?
Si1 C7 1.859(5) . ?
Si1 C8 1.853(5) . ?
O1 H1 0.8300 . ?
C1 C2 1.394(5) . ?
C1 C6 1.406(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.397(4) . ?
C9 C14 1.392(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.380(5) . ?
C15 C20 1.389(5) . ?
C16 H16 0.9400 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.359(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9400 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.421(6) . ?
C21 C26 1.411(5) . ?
C21 C27 1.500(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.393(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.429(6) . ?
C24 C25 1.404(6) . ?
C24 C28 1.518(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.415(6) . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28 0.9900 . ?
C28 C29 1.497(8) . ?
C28 C30 1.487(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
Cl3 C31 1.702(6) . ?
Cl4 C31 1.728(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 87.20(3) . . ?
O1 Ru1 Cl1 86.92(7) . . ?
O1 Ru1 P1 80.11(7) . . ?
O1 Ru1 C21 128.22(13) . . ?
O1 Ru1 C22 165.43(13) . . ?
O1 Ru1 C23 146.95(14) . . ?
O1 Ru1 C24 110.74(13) . . ?
O1 Ru1 C25 91.52(12) . . ?
O1 Ru1 C26 98.74(12) . . ?
C21 Ru1 Cl1 144.59(12) . . ?
C21 Ru1 P1 94.21(10) . . ?
C21 Ru1 C24 80.49(15) . . ?
C22 Ru1 Cl1 107.52(11) . . ?
C22 Ru1 P1 102.00(11) . . ?
C22 Ru1 C21 37.63(16) . . ?
C22 Ru1 C24 67.97(16) . . ?
C22 Ru1 C25 79.19(14) . . ?
C22 Ru1 C26 67.09(15) . . ?
C23 Ru1 Cl1 84.78(12) . . ?
C23 Ru1 P1 131.18(12) . . ?
C23 Ru1 C21 67.81(17) . . ?
C23 Ru1 C22 37.41(17) . . ?
C23 Ru1 C24 37.86(15) . . ?
C23 Ru1 C25 66.87(14) . . ?
C23 Ru1 C26 79.43(15) . . ?
C24 Ru1 Cl1 91.58(12) . . ?
C24 Ru1 P1 169.02(11) . . ?
C25 Ru1 Cl1 122.75(12) . . ?
C25 Ru1 P1 148.63(11) . . ?
C25 Ru1 C21 67.36(14) . . ?
C25 Ru1 C24 36.82(15) . . ?
C26 Ru1 Cl1 158.92(10) . . ?
C26 Ru1 P1 113.72(10) . . ?
C26 Ru1 C21 37.16(14) . . ?
C26 Ru1 C24 67.40(15) . . ?
C26 Ru1 C25 37.39(15) . . ?
C6 P1 Ru1 112.24(11) . . ?
C9 P1 Ru1 114.82(10) . . ?
C9 P1 C6 105.37(14) . . ?
C9 P1 C15 105.84(14) . . ?
C15 P1 Ru1 114.99(11) . . ?
C15 P1 C6 102.38(14) . . ?
O1 Si1 C1 108.98(13) . . ?
O1 Si1 C7 107.4(2) . . ?
O1 Si1 C8 108.9(2) . . ?
C7 Si1 C1 108.8(2) . . ?
C8 Si1 C1 111.2(2) . . ?
C8 Si1 C7 111.6(3) . . ?
Ru1 O1 H1 117.8 . . ?
Si1 O1 Ru1 132.75(13) . . ?
Si1 O1 H1 109.5 . . ?
C2 C1 Si1 115.4(3) . . ?
C2 C1 C6 117.3(3) . . ?
C6 C1 Si1 127.3(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 P1 119.4(2) . . ?
C5 C6 P1 120.1(3) . . ?
C5 C6 C1 120.5(3) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 117.0(2) . . ?
C14 C9 P1 124.0(2) . . ?
C14 C9 C10 118.9(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 120.5(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 P1 120.4(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.1(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 Ru1 69.5(2) . . ?
C22 C21 C27 121.1(4) . . ?
C26 C21 Ru1 70.6(2) . . ?
C26 C21 C22 117.6(4) . . ?
C26 C21 C27 121.2(4) . . ?
C27 C21 Ru1 131.9(3) . . ?
Ru1 C22 H22 129.4 . . ?
C21 C22 Ru1 72.9(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 Ru1 70.7(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
Ru1 C23 H23 127.5 . . ?
C22 C23 Ru1 71.9(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(4) . . ?
C24 C23 Ru1 73.8(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 Ru1 68.4(2) . . ?
C23 C24 C28 119.1(4) . . ?
C25 C24 Ru1 70.70(19) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C28 123.9(4) . . ?
C28 C24 Ru1 126.1(3) . . ?
Ru1 C25 H25 130.1 . . ?
C24 C25 Ru1 72.5(2) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 Ru1 70.97(19) . . ?
C26 C25 H25 119.1 . . ?
Ru1 C26 H26 129.1 . . ?
C21 C26 Ru1 72.21(19) . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 Ru1 71.6(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 106.4 . . ?
C29 C28 C24 108.0(5) . . ?
C29 C28 H28 106.4 . . ?
C30 C28 C24 113.5(5) . . ?
C30 C28 H28 106.4 . . ?
C30 C28 C29 115.5(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl3 C31 Cl4 113.2(3) . . ?
Cl3 C31 H31A 108.9 . . ?
Cl3 C31 H31B 108.9 . . ?
Cl4 C31 H31A 108.9 . . ?
Cl4 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C6 C1 -47.5(3) . . . . ?
Ru1 P1 C6 C5 129.3(2) . . . . ?
Ru1 P1 C9 C10 -44.7(3) . . . . ?
Ru1 P1 C9 C14 134.0(3) . . . . ?
Ru1 P1 C15 C16 -11.4(3) . . . . ?
Ru1 P1 C15 C20 167.6(2) . . . . ?
Ru1 C21 C22 C23 54.0(3) . . . . ?
Ru1 C21 C26 C25 -54.6(3) . . . . ?
Ru1 C22 C23 C24 56.5(3) . . . . ?
Ru1 C23 C24 C25 53.3(3) . . . . ?
Ru1 C23 C24 C28 -120.3(4) . . . . ?
Ru1 C24 C25 C26 53.4(3) . . . . ?
Ru1 C24 C28 C29 -165.2(5) . . . . ?
Ru1 C24 C28 C30 65.4(8) . . . . ?
Ru1 C25 C26 C21 54.9(3) . . . . ?
P1 C9 C10 C11 179.9(3) . . . . ?
P1 C9 C14 C13 -179.7(3) . . . . ?
P1 C15 C16 C17 -179.9(3) . . . . ?
P1 C15 C20 C19 179.4(3) . . . . ?
Si1 C1 C2 C3 179.9(3) . . . . ?
Si1 C1 C6 P1 -2.9(4) . . . . ?
Si1 C1 C6 C5 -179.7(3) . . . . ?
O1 Si1 C1 C2 -159.3(3) . . . . ?
O1 Si1 C1 C6 20.3(3) . . . . ?
C1 Si1 O1 Ru1 23.2(2) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C1 C6 P1 176.6(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 P1 -176.7(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 P1 C9 C10 79.3(3) . . . . ?
C6 P1 C9 C14 -101.9(3) . . . . ?
C6 P1 C15 C16 -133.4(3) . . . . ?
C6 P1 C15 C20 45.7(3) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C7 Si1 O1 Ru1 140.9(3) . . . . ?
C7 Si1 C1 C2 84.0(4) . . . . ?
C7 Si1 C1 C6 -96.5(4) . . . . ?
C8 Si1 O1 Ru1 -98.2(3) . . . . ?
C8 Si1 C1 C2 -39.3(4) . . . . ?
C8 Si1 C1 C6 140.3(4) . . . . ?
C9 P1 C6 C1 -173.2(3) . . . . ?
C9 P1 C6 C5 3.7(3) . . . . ?
C9 P1 C15 C16 116.5(3) . . . . ?
C9 P1 C15 C20 -64.5(3) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C9 0.3(6) . . . . ?
C14 C9 C10 C11 1.1(5) . . . . ?
C15 P1 C6 C1 76.3(3) . . . . ?
C15 P1 C6 C5 -106.8(3) . . . . ?
C15 P1 C9 C10 -172.7(3) . . . . ?
C15 P1 C9 C14 6.1(3) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C15 C20 C19 -1.6(5) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C15 0.6(6) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C21 C22 C23 Ru1 -55.0(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C21 C26 Ru1 52.9(3) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C22 C23 C24 Ru1 -55.7(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C22 C23 C24 C28 -176.0(4) . . . . ?
C23 C24 C25 Ru1 -52.2(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C23 C24 C28 C29 -81.8(7) . . . . ?
C23 C24 C28 C30 148.8(6) . . . . ?
C24 C25 C26 Ru1 -54.0(3) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C25 C24 C28 C29 105.0(7) . . . . ?
C25 C24 C28 C30 -24.4(8) . . . . ?
C26 C21 C22 Ru1 -53.5(3) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C27 C21 C22 Ru1 127.3(3) . . . . ?
C27 C21 C22 C23 -178.7(4) . . . . ?
C27 C21 C26 Ru1 -127.9(4) . . . . ?
C27 C21 C26 C25 177.5(4) . . . . ?
C28 C24 C25 Ru1 121.1(4) . . . . ?
C28 C24 C25 C26 174.5(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_ska-ad-as-527
_database_code_depnum_ccdc_archive 'CCDC 2368154'
loop_
_audit_author_name
_audit_author_address
'SURAJ KUMAR AGRAWALLA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Cl O P Ru Si, 0.75[C6H14]'
_chemical_formula_sum            'C34.50 H44.50 Cl O P Ru Si'
_chemical_formula_weight         670.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P O Si Ru Cl'
_chemical_oxdiff_usercomment     'light orange block'
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'
O O 0.0492 0.0322 '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'
Ru Ru 0.0552 3.2960 '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                   18.7334(2)
_cell_length_b                   8.79540(10)
_cell_length_c                   19.4148(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.4670(10)
_cell_angle_gamma                90
_cell_volume                     3016.06(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28398
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      77.5270
_cell_measurement_theta_min      4.8080
_shelx_estimated_absorpt_T_max   0.406
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    6.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1398
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'slow vapour diffusion'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39265
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.025
_diffrn_reflns_theta_min         4.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   0.50    1.00    --  -38.50  85.00-109.00  190
  2  ω     40.00 135.00   0.50    3.00    --  106.83 -85.00 130.00  190
  3  ω    101.00 174.00   0.50    3.00    --  106.83  85.00-109.00  146
  4  ω   -101.00 -27.00   0.50    1.00    --  -38.50 -57.00 150.00  148
  5  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -38.00 -60.00  140
  6  ω   -108.00 -33.00   0.50    1.00    --  -38.50 -19.00   0.00  150
  7  ω    -17.00  52.00   0.50    1.00    --   49.06 -38.00-180.00  138
  8  ω    -14.00  61.00   0.50    1.00    --   49.06 -57.00  30.00  150
  9  ω     38.00 112.00   0.50    1.00    --   49.06  57.00 -30.00  148
 10  ω    -14.00  61.00   0.50    1.00    --   49.06 -57.00 -90.00  150
 11  ω    -10.00  77.00   0.50    1.00    --   49.06 -85.00 130.00  174
 12  ω    103.00 171.00   0.50    3.00    --  106.83  77.00 -60.00  136
 13  ω     44.00 112.00   0.50    3.00    --  106.83-125.00 150.00  136
 14  ω     39.00 110.00   0.50    3.00    --  106.83 -30.00 150.00  142
 15  ω    103.00 171.00   0.50    3.00    --  106.83  77.00 120.00  136
 16  ω    102.00 171.00   0.50    3.00    --  106.83  45.00-180.00  138
 17  ω    104.00 175.00   0.50    3.00    --  106.83  30.00  60.00  142
 18  ω     44.00 112.00   0.50    3.00    --  106.83-125.00-120.00  136
 19  ω     44.00 120.00   0.50    3.00    --  106.83 -61.00 -30.00  152
 20  ω     39.00 106.00   0.50    3.00    --  106.83 -94.00   0.00  134
 21  ω     94.00 170.00   0.50    3.00    --  106.83  61.00 -90.00  152
 22  ω     39.00 106.00   0.50    3.00    --  106.83 -94.00  90.00  134
 23  ω    102.00 171.00   0.50    3.00    --  106.83  45.00   0.00  138
 24  ω     97.00 170.00   0.50    3.00    --  106.83 125.00 150.00  146
 25  ω     42.00 111.00   0.50    3.00    --  106.83 -45.00-150.00  138
 26  ω     44.00 112.00   0.50    3.00    --  106.83-125.00-150.00  136
 27  ω     39.00 106.00   0.50    3.00    --  106.83 -94.00 -60.00  134
 28  ω     44.00 112.00   0.50    3.00    --  106.83-125.00 -30.00  136
 29  ω     63.00 110.00   0.50    3.00    --  106.83 -30.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0533849000
_diffrn_orient_matrix_UB_12      0.0618996000
_diffrn_orient_matrix_UB_13      -0.0733021000
_diffrn_orient_matrix_UB_21      0.0674946000
_diffrn_orient_matrix_UB_22      0.0795017000
_diffrn_orient_matrix_UB_23      -0.0133780000
_diffrn_orient_matrix_UB_31      0.0143711000
_diffrn_orient_matrix_UB_32      -0.1432656000
_diffrn_orient_matrix_UB_33      -0.0390992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5920
_reflns_number_total             6279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.088
_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)+(0.1316P)²+17.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34556(2) 0.25610(4) 0.38482(2) 0.01379(16) Uani 1 1 d . . . . .
Cl1 Cl 0.28007(7) 0.48775(13) 0.39411(6) 0.0231(3) Uani 1 1 d . . . . .
P1 P 0.25512(7) 0.22471(14) 0.26957(7) 0.0144(3) Uani 1 1 d . . . . .
Si1 Si 0.37495(8) 0.51058(15) 0.26892(7) 0.0181(3) Uani 1 1 d . . . . .
O1 O 0.4004(2) 0.3681(4) 0.32304(18) 0.0190(7) Uani 1 1 d . . . . .
C1 C 0.4610(3) 0.1836(6) 0.4581(2) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.4241(3) 0.0629(5) 0.4106(3) 0.0187(9) Uani 1 1 d . . . . .
H2 H 0.448729 0.014107 0.381071 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3503(3) 0.0153(5) 0.4072(3) 0.0175(9) Uani 1 1 d . . . . .
H3 H 0.325479 -0.061897 0.373485 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3126(3) 0.0802(5) 0.4531(3) 0.0164(9) Uani 1 1 d . . . . .
C5 C 0.3497(3) 0.2043(6) 0.4971(2) 0.0168(9) Uani 1 1 d . . . . .
H5 H 0.324428 0.256717 0.525025 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4232(3) 0.2532(5) 0.5009(3) 0.0198(11) Uani 1 1 d . . . . .
H6 H 0.446920 0.333873 0.532916 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5345(3) 0.2448(6) 0.4549(3) 0.0245(12) Uani 1 1 d . . . . .
H7A H 0.526142 0.292527 0.407232 0.037 Uiso 1 1 calc R U . . .
H7B H 0.570893 0.161462 0.461766 0.037 Uiso 1 1 calc R U . . .
H7C H 0.554429 0.320506 0.493604 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2381(3) 0.0156(6) 0.4541(3) 0.0184(9) Uani 1 1 d . . . . .
H8 H 0.205273 -0.000770 0.402295 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2521(3) -0.1398(6) 0.4917(3) 0.0240(10) Uani 1 1 d . . . . .
H9A H 0.274848 -0.208366 0.465006 0.036 Uiso 1 1 calc R U . . .
H9B H 0.203899 -0.182395 0.492090 0.036 Uiso 1 1 calc R U . . .
H9C H 0.286507 -0.128260 0.542001 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1950(3) 0.1199(6) 0.4898(3) 0.0269(11) Uani 1 1 d . . . . .
H10A H 0.146923 0.072103 0.487098 0.040 Uiso 1 1 calc R U . . .
H10B H 0.185094 0.217501 0.464020 0.040 Uiso 1 1 calc R U . . .
H10C H 0.225530 0.136725 0.541070 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2187(3) 0.4001(6) 0.2182(3) 0.0179(9) Uani 1 1 d . . . . .
C12 C 0.1421(3) 0.4096(6) 0.1744(3) 0.0218(10) Uani 1 1 d . . . . .
H12 H 0.108912 0.326946 0.172595 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1151(3) 0.5392(6) 0.1338(3) 0.0227(10) Uani 1 1 d . . . . .
H13 H 0.063184 0.545704 0.104804 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1627(3) 0.6582(6) 0.1351(3) 0.0256(11) Uani 1 1 d . . . . .
H14 H 0.143759 0.747476 0.107572 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2382(3) 0.6475(6) 0.1768(3) 0.0211(10) Uani 1 1 d . . . . .
H15 H 0.270739 0.730181 0.176671 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2688(3) 0.5188(5) 0.2195(3) 0.0187(9) Uani 1 1 d . . . . .
C17 C 0.2845(3) 0.1193(5) 0.2020(3) 0.0170(9) Uani 1 1 d . . . . .
C18 C 0.3611(3) 0.0850(5) 0.2150(3) 0.0179(9) Uani 1 1 d . . . . .
H18 H 0.398469 0.112812 0.259917 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3817(3) 0.0097(6) 0.1612(3) 0.0214(10) Uani 1 1 d . . . . .
H19 H 0.433328 -0.016178 0.170445 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3291(3) -0.0277(6) 0.0955(3) 0.0202(10) Uani 1 1 d . . . . .
H20 H 0.344368 -0.077933 0.059378 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2528(3) 0.0078(6) 0.0814(3) 0.0207(10) Uani 1 1 d . . . . .
H21 H 0.216227 -0.018007 0.035688 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2305(3) 0.0816(6) 0.1348(3) 0.0196(9) Uani 1 1 d . . . . .
H22 H 0.178727 0.106063 0.125470 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1714(3) 0.1217(6) 0.2729(3) 0.0192(9) Uani 1 1 d . . . . .
C24 C 0.1212(3) 0.1956(7) 0.3002(3) 0.0241(10) Uani 1 1 d . . . . .
H24 H 0.127455 0.300741 0.311915 0.029 Uiso 1 1 calc R U . . .
C25 C 0.0620(3) 0.1159(7) 0.3102(3) 0.0305(12) Uani 1 1 d . . . . .
H25 H 0.027014 0.166809 0.328044 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0534(4) -0.0384(8) 0.2943(4) 0.0379(14) Uani 1 1 d . . . . .
H26 H 0.012489 -0.092439 0.301494 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1035(3) -0.1134(7) 0.2684(3) 0.0325(13) Uani 1 1 d . . . . .
H27 H 0.097249 -0.218863 0.257426 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1636(3) -0.0337(6) 0.2582(3) 0.0241(10) Uani 1 1 d . . . . .
H28 H 0.199189 -0.085212 0.241259 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4068(3) 0.6958(6) 0.3159(3) 0.0276(11) Uani 1 1 d . . . . .
H29A H 0.386762 0.706855 0.356284 0.041 Uiso 1 1 calc R U . . .
H29B H 0.388005 0.779126 0.281045 0.041 Uiso 1 1 calc R U . . .
H29C H 0.462200 0.698614 0.335038 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4170(3) 0.4924(7) 0.1936(3) 0.0270(11) Uani 1 1 d . . . . .
H30A H 0.470944 0.467556 0.214698 0.041 Uiso 1 1 calc R U . . .
H30B H 0.411100 0.588795 0.166927 0.041 Uiso 1 1 calc R U . . .
H30C H 0.390870 0.411440 0.159938 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4159(12) . ?
Ru1 P1 2.3295(13) . ?
Ru1 O1 2.070(3) . ?
Ru1 C1 2.248(4) . ?
Ru1 C2 2.193(5) . ?
Ru1 C3 2.158(4) . ?
Ru1 C4 2.253(5) . ?
Ru1 C5 2.202(4) . ?
Ru1 C6 2.239(5) . ?
P1 C11 1.840(5) . ?
P1 C17 1.834(5) . ?
P1 C23 1.831(5) . ?
Si1 O1 1.602(4) . ?
Si1 C16 1.899(5) . ?
Si1 C29 1.865(6) . ?
Si1 C30 1.885(6) . ?
C1 C2 1.425(7) . ?
C1 C6 1.400(8) . ?
C1 C7 1.499(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(7) . ?
C4 C5 1.417(7) . ?
C4 C8 1.513(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.530(7) . ?
C8 C10 1.531(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(7) . ?
C11 C16 1.399(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(7) . ?
C17 C18 1.404(7) . ?
C17 C22 1.398(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(7) . ?
C23 C28 1.393(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 86.95(4) . . ?
O1 Ru1 Cl1 90.25(10) . . ?
O1 Ru1 P1 80.94(10) . . ?
O1 Ru1 C1 86.74(15) . . ?
O1 Ru1 C2 94.37(16) . . ?
O1 Ru1 C3 126.07(16) . . ?
O1 Ru1 C4 162.48(16) . . ?
O1 Ru1 C5 144.21(16) . . ?
O1 Ru1 C6 107.92(18) . . ?
C1 Ru1 Cl1 126.66(14) . . ?
C1 Ru1 P1 144.33(14) . . ?
C1 Ru1 C4 80.06(17) . . ?
C2 Ru1 Cl1 162.74(14) . . ?
C2 Ru1 P1 110.19(14) . . ?
C2 Ru1 C1 37.40(19) . . ?
C2 Ru1 C4 68.16(17) . . ?
C2 Ru1 C5 79.30(18) . . ?
C2 Ru1 C6 66.45(19) . . ?
C3 Ru1 Cl1 143.17(13) . . ?
C3 Ru1 P1 92.58(14) . . ?
C3 Ru1 C1 68.17(19) . . ?
C3 Ru1 C2 38.22(18) . . ?
C3 Ru1 C4 37.65(17) . . ?
C3 Ru1 C5 67.17(18) . . ?
C3 Ru1 C6 79.44(18) . . ?
C4 Ru1 Cl1 106.85(13) . . ?
C4 Ru1 P1 103.26(13) . . ?
C5 Ru1 Cl1 87.24(13) . . ?
C5 Ru1 P1 134.46(13) . . ?
C5 Ru1 C1 66.80(17) . . ?
C5 Ru1 C4 37.07(18) . . ?
C5 Ru1 C6 37.3(2) . . ?
C6 Ru1 Cl1 96.31(14) . . ?
C6 Ru1 P1 170.49(14) . . ?
C6 Ru1 C1 36.4(2) . . ?
C6 Ru1 C4 67.25(18) . . ?
C11 P1 Ru1 116.15(16) . . ?
C17 P1 Ru1 116.82(16) . . ?
C17 P1 C11 100.5(2) . . ?
C23 P1 Ru1 112.48(16) . . ?
C23 P1 C11 105.4(2) . . ?
C23 P1 C17 103.9(2) . . ?
O1 Si1 C16 113.2(2) . . ?
O1 Si1 C29 112.7(2) . . ?
O1 Si1 C30 109.4(2) . . ?
C29 Si1 C16 108.9(2) . . ?
C29 Si1 C30 107.8(3) . . ?
C30 Si1 C16 104.4(2) . . ?
Si1 O1 Ru1 130.9(2) . . ?
C2 C1 Ru1 69.2(3) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 Ru1 71.5(3) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 121.4(5) . . ?
C7 C1 Ru1 125.1(3) . . ?
Ru1 C2 H2 129.5 . . ?
C1 C2 Ru1 73.4(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 Ru1 69.6(3) . . ?
C3 C2 H2 119.9 . . ?
Ru1 C3 H3 125.8 . . ?
C2 C3 Ru1 72.2(3) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(4) . . ?
C4 C3 Ru1 74.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 Ru1 67.6(3) . . ?
C3 C4 C8 120.6(4) . . ?
C5 C4 Ru1 69.5(3) . . ?
C5 C4 C3 116.1(4) . . ?
C5 C4 C8 123.3(4) . . ?
C8 C4 Ru1 134.5(3) . . ?
Ru1 C5 H5 127.2 . . ?
C4 C5 Ru1 73.4(3) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(4) . . ?
C6 C5 Ru1 72.8(3) . . ?
C6 C5 H5 118.8 . . ?
Ru1 C6 H6 130.9 . . ?
C1 C6 Ru1 72.2(3) . . ?
C1 C6 C5 120.6(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 Ru1 70.0(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 107.5 . . ?
C4 C8 C9 109.3(4) . . ?
C4 C8 C10 114.2(4) . . ?
C9 C8 H8 107.5 . . ?
C9 C8 C10 110.6(4) . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 119.9(4) . . ?
C16 C11 P1 119.3(4) . . ?
C16 C11 C12 120.7(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(5) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 Si1 124.4(4) . . ?
C11 C16 C15 116.7(5) . . ?
C15 C16 Si1 118.8(4) . . ?
C18 C17 P1 120.8(4) . . ?
C22 C17 P1 119.4(4) . . ?
C22 C17 C18 119.7(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.9(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 P1 118.7(4) . . ?
C24 C23 C28 120.0(5) . . ?
C28 C23 P1 120.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.8(5) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Ru1 P1 C11 C12 -143.3(3) . . . . ?
Ru1 P1 C11 C16 41.1(4) . . . . ?
Ru1 P1 C17 C18 -11.6(4) . . . . ?
Ru1 P1 C17 C22 172.6(3) . . . . ?
Ru1 P1 C23 C24 73.0(4) . . . . ?
Ru1 P1 C23 C28 -98.0(4) . . . . ?
Ru1 C1 C2 C3 -53.5(4) . . . . ?
Ru1 C1 C6 C5 52.5(4) . . . . ?
Ru1 C2 C3 C4 -58.4(4) . . . . ?
Ru1 C3 C4 C5 -51.5(4) . . . . ?
Ru1 C3 C4 C8 129.5(4) . . . . ?
Ru1 C4 C5 C6 -56.2(4) . . . . ?
Ru1 C4 C8 C9 158.3(4) . . . . ?
Ru1 C4 C8 C10 -77.3(6) . . . . ?
Ru1 C5 C6 C1 -53.5(4) . . . . ?
P1 C11 C12 C13 -177.8(4) . . . . ?
P1 C11 C16 Si1 2.0(6) . . . . ?
P1 C11 C16 C15 177.5(4) . . . . ?
P1 C17 C18 C19 -177.6(4) . . . . ?
P1 C17 C22 C21 176.9(4) . . . . ?
P1 C23 C24 C25 -173.4(4) . . . . ?
P1 C23 C28 C27 173.3(4) . . . . ?
O1 Si1 C16 C11 -11.8(5) . . . . ?
O1 Si1 C16 C15 172.8(4) . . . . ?
C1 C2 C3 Ru1 55.3(4) . . . . ?
C1 C2 C3 C4 -3.1(7) . . . . ?
C2 C1 C6 Ru1 -52.5(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
C2 C3 C4 Ru1 57.2(4) . . . . ?
C2 C3 C4 C5 5.7(7) . . . . ?
C2 C3 C4 C8 -173.3(4) . . . . ?
C3 C4 C5 Ru1 50.5(4) . . . . ?
C3 C4 C5 C6 -5.7(7) . . . . ?
C3 C4 C8 C9 70.6(5) . . . . ?
C3 C4 C8 C10 -165.0(4) . . . . ?
C4 C5 C6 Ru1 56.5(4) . . . . ?
C4 C5 C6 C1 3.0(7) . . . . ?
C5 C4 C8 C9 -108.3(5) . . . . ?
C5 C4 C8 C10 16.1(7) . . . . ?
C6 C1 C2 Ru1 53.6(4) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C7 C1 C2 Ru1 -119.5(4) . . . . ?
C7 C1 C2 C3 -172.9(4) . . . . ?
C7 C1 C6 Ru1 120.4(4) . . . . ?
C7 C1 C6 C5 172.9(4) . . . . ?
C8 C4 C5 Ru1 -130.5(4) . . . . ?
C8 C4 C5 C6 173.3(4) . . . . ?
C11 P1 C17 C18 115.0(4) . . . . ?
C11 P1 C17 C22 -60.8(4) . . . . ?
C11 P1 C23 C24 -54.5(4) . . . . ?
C11 P1 C23 C28 134.5(4) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C11 C16 Si1 -173.6(4) . . . . ?
C12 C11 C16 C15 1.9(7) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C16 -1.0(8) . . . . ?
C14 C15 C16 Si1 175.4(4) . . . . ?
C14 C15 C16 C11 -0.3(7) . . . . ?
C16 Si1 O1 Ru1 -32.6(3) . . . . ?
C16 C11 C12 C13 -2.2(7) . . . . ?
C17 P1 C11 C12 89.7(4) . . . . ?
C17 P1 C11 C16 -86.0(4) . . . . ?
C17 P1 C23 C24 -159.8(4) . . . . ?
C17 P1 C23 C28 29.2(5) . . . . ?
C17 C18 C19 C20 1.7(7) . . . . ?
C18 C17 C22 C21 1.0(7) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C20 C21 C22 C17 0.0(7) . . . . ?
C22 C17 C18 C19 -1.8(7) . . . . ?
C23 P1 C11 C12 -18.1(4) . . . . ?
C23 P1 C11 C16 166.3(4) . . . . ?
C23 P1 C17 C18 -136.0(4) . . . . ?
C23 P1 C17 C22 48.2(4) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C23 C28 C27 2.4(8) . . . . ?
C24 C25 C26 C27 -0.1(10) . . . . ?
C25 C26 C27 C28 0.2(10) . . . . ?
C26 C27 C28 C23 -1.4(9) . . . . ?
C28 C23 C24 C25 -2.3(8) . . . . ?
C29 Si1 O1 Ru1 91.6(3) . . . . ?
C29 Si1 C16 C11 -138.0(4) . . . . ?
C29 Si1 C16 C15 46.6(5) . . . . ?
C30 Si1 O1 Ru1 -148.5(3) . . . . ?
C30 Si1 C16 C11 107.1(4) . . . . ?
C30 Si1 C16 C15 -68.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.345 0.000 240.0 75.6 '1.5 C6H14'
2 0.000 -0.103 0.500 240.0 75.6 '1.5 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the nylon loop'
_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 2.648
_oxdiff_exptl_absorpt_empirical_full_min 0.435
