#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:29:18 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717887
loop_
_publ_author_name
'Sahoo, Amiya Kumar'
'Dash, Rageshree'
'Agrawalla, Suraj Kumar'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 Cationic and neutral ruthenium(II) complexes bearing silyl-phosphines:
 synthesis, structures, and catalytic studies in selective hydroboration
 of carbonyl compounds.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4312
_journal_page_last               4323
_journal_paper_doi               10.1039/d4dt03550j
_journal_volume                  54
_journal_year                    2025
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.9040(10)
_cell_angle_beta                 94.8830(10)
_cell_angle_gamma                102.109(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6071(2)
_cell_length_b                   13.6074(2)
_cell_length_c                   15.4123(3)
_cell_measurement_reflns_used    28336
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      77.7500
_cell_measurement_theta_min      4.2080
_cell_volume                     1957.97(6)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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_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
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.129
_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_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0467
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8153
_reflns_number_total             8210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03550j2.cif
_cod_data_source_block           sjp-as-239_auto
_cod_depositor_comments
'Adding full bibliography for 7717886--7717890.cif.'
_cod_database_code               7717887
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H Cl F P Ru Si'
_chemical_oxdiff_usercomment     'LIGHT YELLOW BLOCK'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.397
_shelx_estimated_absorpt_t_min   0.303
_diffrn_oxdiff_ac3_digest_hkl    01d97422695f4cdaaddc0e867a318994ca3718
_diffrn_oxdiff_digest_frames
;
01e5cd394976855ab47bf1905c84c7422f00046fca3
;
_diffrn_oxdiff_digest_hkl
;
01f3d3ac189f75e1a2a452e4ddcc0e1d2572b9
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.51073(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 . . . . .
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'
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_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_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 . . . ?
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'
