#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:50:32 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302692 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719171.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_7719171
loop_
_publ_author_name
'Michaelis, Niels'
'Engesser, Tobias A.'
'Krahmer, Jan'
'Strunskus, Thomas'
'Näther, Christian'
'Le Poul, Nicolas'
'Tuczek, Felix'
_publ_section_title
;
 Clicking [Mo(CO)₃(triphos)] to an azide-terminated alkylthiol
 SAM: structural, spectroscopic and electrochemical investigations.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14286
_journal_page_last               14303
_journal_paper_doi               10.1039/d5dt01217a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H50 B3 P3 Si'
_chemical_formula_sum            'C39 H50 B3 P3 Si'
_chemical_formula_weight         672.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.341(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3368(4)
_cell_length_b                   16.4165(3)
_cell_length_c                   12.2136(2)
_cell_measurement_reflns_used    20608
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.9410
_cell_measurement_theta_min      3.5000
_cell_volume                     3950.56(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  54.00   0.50   25.00    --   43.22 -63.00 -85.00  158
  2  ω    -54.00 -22.00   0.50  100.00    --  -96.00  63.00  51.00   64
  3  ω   -170.00 -92.00   0.50  100.00    --  -96.00 -63.00 -85.00  156
  4  ω    114.00 178.00   0.50  100.00    --  117.50  63.00  51.00  128
  5  ω    -54.00  31.00   0.50   25.00    --  -43.22  63.00  51.00  170
  6  ω    -75.00 -13.00   0.50   25.00    --  -43.22 125.00 150.00  124
  7  ω    -19.00  34.00   0.50   25.00    --  -43.22  38.00 -60.00  106
  8  ω    -75.00 -13.00   0.50   25.00    --  -43.22 125.00 -60.00  124
  9  ω    -34.00  19.00   0.50   25.00    --   43.22 -38.00 150.00  106
 10  ω      1.00  66.00   0.50   25.00    --   43.22 -77.00-180.00  130
 11  ω   -171.00-102.00   0.50  100.00    --  -96.00 -95.00-150.00  138
 12  ω    -51.00 -22.00   0.50  100.00    --  -96.00  61.00 -90.00   58
 13  ω   -171.00-102.00   0.50  100.00    --  -96.00 -95.00  90.00  138
 14  ω     44.00  75.00   0.50  100.00    --  117.50 -77.00   0.00   62
 15  ω     44.00  75.00   0.50  100.00    --  117.50 -77.00  60.00   62
 16  ω    103.00 136.00   0.50  100.00    --  117.50  15.00 -30.00   66
 17  ω     44.00  92.00   0.50  100.00    --  117.50 -95.00 120.00   96
 18  ω    103.00 136.00   0.50  100.00    --  117.50  15.00   0.00   66
 19  ω    103.00 136.00   0.50  100.00    --  117.50  15.00 150.00   66
 20  ω    103.00 136.00   0.50  100.00    --  117.50  15.00-180.00   66
 21  ω    103.00 136.00   0.50  100.00    --  117.50  15.00-120.00   66
 22  ω    124.00 178.00   0.50  100.00    --  117.50  77.00 -30.00  108
 23  ω     44.00  75.00   0.50  100.00    --  117.50 -77.00 120.00   62
 24  ω     44.00  92.00   0.50  100.00    --  117.50 -95.00 -90.00   96
 25  ω    103.00 136.00   0.50  100.00    --  117.50  15.00  60.00   66
 26  ω    124.00 178.00   0.50  100.00    --  117.50  77.00 -60.00  108
 27  ω     44.00  92.00   0.50  100.00    --  117.50 -95.00   0.00   96
 28  ω    124.00 178.00   0.50  100.00    --  117.50  77.00 150.00  108
 29  ω    103.00 136.00   0.50  100.00    --  117.50  15.00 -90.00   66
 30  ω    103.00 136.00   0.50  100.00    --  117.50  15.00  30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391595000
_diffrn_orient_matrix_UB_12      -0.0660474000
_diffrn_orient_matrix_UB_13      -0.0474099000
_diffrn_orient_matrix_UB_21      -0.0405433000
_diffrn_orient_matrix_UB_22      0.0208579000
_diffrn_orient_matrix_UB_23      -0.1208185000
_diffrn_orient_matrix_UB_31      0.0541989000
_diffrn_orient_matrix_UB_32      0.0633436000
_diffrn_orient_matrix_UB_33      -0.0096567000
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32315
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.245
_diffrn_reflns_theta_min         2.242
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.40a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0373
_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)+(0.0502P)²+1.6926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7423
_reflns_number_total             8258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01217a2.cif
_cod_data_source_block           felix238
_cod_depositor_comments
'Adding full bibliography for 7719171--7719173.cif.'
_cod_database_code               7719171
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C39H50B3P3Si
_chemical_oxdiff_usercomment     'Niels Michaelis NM89 kris'
_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.
;
_reflns_odcompleteness_completeness 97.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.703
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'
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 0.17225(2) 0.95714(2) 0.50804(3) 0.02412(9) Uani 1 1 d . . . . .
B1 B 0.12725(10) 0.95356(13) 0.62851(17) 0.0355(4) Uani 1 1 d . . . . .
H1A H 0.1676(11) 0.9718(13) 0.7042(19) 0.047(6) Uiso 1 1 d . . . . .
H1B H 0.1084(12) 0.8927(15) 0.6269(19) 0.055(6) Uiso 1 1 d . . . . .
H1C H 0.0845(11) 0.9977(14) 0.6037(19) 0.051(6) Uiso 1 1 d . . . . .
C1 C 0.24048(7) 0.88241(9) 0.52533(13) 0.0260(3) Uani 1 1 d . . . . .
H1D H 0.260926 0.886149 0.459891 0.031 Uiso 1 1 calc R U . . .
H1E H 0.276182 0.895931 0.594113 0.031 Uiso 1 1 calc R U . . .
C2 C 0.21665(7) 0.79448(9) 0.53504(12) 0.0244(3) Uani 1 1 d . . . . .
H2A H 0.171383 0.786894 0.482696 0.029 Uiso 1 1 calc R U . . .
H2B H 0.212118 0.784937 0.612874 0.029 Uiso 1 1 calc R U . . .
P2 P 0.27540(2) 0.72022(2) 0.50202(3) 0.02115(9) Uani 1 1 d . . . . .
B2 B 0.28484(10) 0.73358(11) 0.35121(15) 0.0283(3) Uani 1 1 d . . . . .
H2C H 0.3144(11) 0.6853(13) 0.3339(18) 0.045(6) Uiso 1 1 d . . . . .
H2D H 0.3081(11) 0.7928(13) 0.3510(18) 0.044(6) Uiso 1 1 d . . . . .
H2E H 0.2329(12) 0.7315(13) 0.2990(19) 0.049(6) Uiso 1 1 d . . . . .
C3 C 0.35504(7) 0.73142(9) 0.60840(12) 0.0227(3) Uani 1 1 d . . . . .
H3A H 0.371225 0.788284 0.608170 0.027 Uiso 1 1 calc R U . . .
H3B H 0.347523 0.720046 0.683975 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40954(7) 0.67314(9) 0.58620(12) 0.0246(3) Uani 1 1 d . . . . .
H4A H 0.425478 0.693233 0.520802 0.030 Uiso 1 1 calc R U . . .
H4B H 0.389235 0.618604 0.566686 0.030 Uiso 1 1 calc R U . . .
P3 P 0.48188(2) 0.66434(2) 0.70869(3) 0.02510(9) Uani 1 1 d . . . . .
B3 B 0.51716(10) 0.76861(12) 0.76618(18) 0.0352(4) Uani 1 1 d . . . . .
H3C H 0.4777(12) 0.8002(15) 0.794(2) 0.057(7) Uiso 1 1 d . . . . .
H3D H 0.5312(12) 0.7975(15) 0.693(2) 0.057(7) Uiso 1 1 d . . . . .
H3E H 0.5620(12) 0.7555(14) 0.840(2) 0.054(6) Uiso 1 1 d . . . . .
C5 C 0.11743(7) 0.94133(9) 0.36859(13) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.05522(8) 0.98222(10) 0.34216(14) 0.0327(3) Uani 1 1 d . . . . .
H6 H 0.042094 1.014253 0.397961 0.039 Uiso 1 1 calc R U . . .
C7 C 0.01265(9) 0.97610(11) 0.23459(15) 0.0385(4) Uani 1 1 d . . . . .
H7 H -0.028883 1.005488 0.216280 0.046 Uiso 1 1 calc R U . . .
C8 C 0.03027(9) 0.92734(11) 0.15345(14) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.000714 0.922853 0.080106 0.044 Uiso 1 1 calc R U . . .
C9 C 0.09114(9) 0.88532(11) 0.18005(14) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.103036 0.851210 0.125129 0.042 Uiso 1 1 calc R U . . .
C10 C 0.13493(8) 0.89278(10) 0.28669(13) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.177042 0.864604 0.303831 0.036 Uiso 1 1 calc R U . . .
C11 C 0.21622(8) 1.05237(9) 0.50099(13) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.21034(8) 1.09468(10) 0.40017(14) 0.0316(3) Uani 1 1 d . . . . .
H12 H 0.180315 1.075603 0.332584 0.038 Uiso 1 1 calc R U . . .
C13 C 0.24829(10) 1.16464(11) 0.39839(18) 0.0435(4) Uani 1 1 d . . . . .
H13 H 0.244706 1.193063 0.329399 0.052 Uiso 1 1 calc R U . . .
C14 C 0.29140(11) 1.19308(12) 0.4971(2) 0.0527(5) Uani 1 1 d . . . . .
H14 H 0.317676 1.240706 0.495477 0.063 Uiso 1 1 calc R U . . .
C15 C 0.29645(10) 1.15263(12) 0.59810(19) 0.0503(5) Uani 1 1 d . . . . .
H15 H 0.325615 1.172935 0.665738 0.060 Uiso 1 1 calc R U . . .
C16 C 0.25899(9) 1.08247(11) 0.60073(16) 0.0389(4) Uani 1 1 d . . . . .
H16 H 0.262339 1.054791 0.670210 0.047 Uiso 1 1 calc R U . . .
C17 C 0.54294(8) 0.60401(10) 0.65756(14) 0.0296(3) Uani 1 1 d . . . . .
C18 C 0.56896(10) 0.63654(12) 0.57135(19) 0.0467(5) Uani 1 1 d . . . . .
H18 H 0.552801 0.687576 0.538892 0.056 Uiso 1 1 calc R U . . .
C19 C 0.61819(11) 0.59500(13) 0.5327(2) 0.0563(6) Uani 1 1 d . . . . .
H19 H 0.635283 0.617052 0.473297 0.068 Uiso 1 1 calc R U . . .
C20 C 0.64235(9) 0.52075(13) 0.5815(2) 0.0520(6) Uani 1 1 d . . . . .
H20 H 0.677822 0.493441 0.558378 0.062 Uiso 1 1 calc R U . . .
C21 C 0.61499(11) 0.48685(14) 0.66329(18) 0.0525(5) Uani 1 1 d . . . . .
H21 H 0.630137 0.434938 0.693695 0.063 Uiso 1 1 calc R U . . .
C22 C 0.56531(10) 0.52806(11) 0.70174(16) 0.0424(4) Uani 1 1 d . . . . .
H22 H 0.546645 0.504269 0.758237 0.051 Uiso 1 1 calc R U . . .
C23 C 0.45170(8) 0.60119(10) 0.80813(13) 0.0303(3) Uani 1 1 d . . . . .
C24 C 0.45990(9) 0.62735(11) 0.91854(14) 0.0354(4) Uani 1 1 d . . . . .
H24 H 0.482254 0.677495 0.942121 0.043 Uiso 1 1 calc R U . . .
C25 C 0.43544(10) 0.58031(12) 0.99565(16) 0.0448(5) Uani 1 1 d . . . . .
H25 H 0.441026 0.598691 1.071155 0.054 Uiso 1 1 calc R U . . .
C26 C 0.40322(10) 0.50725(13) 0.96181(18) 0.0481(5) Uani 1 1 d . . . . .
H26 H 0.386018 0.475815 1.013839 0.058 Uiso 1 1 calc R U . . .
C27 C 0.39588(10) 0.47970(13) 0.85280(18) 0.0500(5) Uani 1 1 d . . . . .
H27 H 0.374423 0.428881 0.830333 0.060 Uiso 1 1 calc R U . . .
C28 C 0.41983(10) 0.52616(12) 0.77566(16) 0.0420(4) Uani 1 1 d . . . . .
H28 H 0.414581 0.506986 0.700600 0.050 Uiso 1 1 calc R U . . .
C29 C 0.24144(7) 0.62223(8) 0.52766(12) 0.0221(3) Uani 1 1 d . . . . .
C30 C 0.26173(8) 0.58260(9) 0.63118(13) 0.0274(3) Uani 1 1 d . . . . .
H30 H 0.294352 0.607238 0.691367 0.033 Uiso 1 1 calc R U . . .
C31 C 0.23466(8) 0.50753(10) 0.64697(13) 0.0297(3) Uani 1 1 d . . . . .
H31 H 0.249864 0.480253 0.717306 0.036 Uiso 1 1 calc R U . . .
C32 C 0.18523(8) 0.47139(9) 0.56070(13) 0.0269(3) Uani 1 1 d . . . . .
C33 C 0.16683(8) 0.50981(10) 0.45626(13) 0.0310(3) Uani 1 1 d . . . . .
H33 H 0.134960 0.484558 0.395628 0.037 Uiso 1 1 calc R U . . .
C34 C 0.19438(8) 0.58446(10) 0.43951(13) 0.0286(3) Uani 1 1 d . . . . .
H34 H 0.181221 0.610141 0.367690 0.034 Uiso 1 1 calc R U . . .
C35 C 0.15210(8) 0.39738(10) 0.58102(13) 0.0299(3) Uani 1 1 d . . . . .
C36 C 0.12105(9) 0.33838(10) 0.59954(14) 0.0332(3) Uani 1 1 d . . . . .
Si1 Si 0.06938(2) 0.25067(3) 0.62254(4) 0.03075(11) Uani 1 1 d . . . . .
C37 C 0.11881(10) 0.18925(11) 0.74284(16) 0.0430(4) Uani 1 1 d . . . . .
H37A H 0.161803 0.172375 0.727224 0.064 Uiso 1 1 calc R U . . .
H37B H 0.092628 0.140885 0.752764 0.064 Uiso 1 1 calc R U . . .
H37C H 0.128043 0.222095 0.811972 0.064 Uiso 1 1 calc R U . . .
C38 C 0.04838(11) 0.19061(12) 0.49004(16) 0.0434(4) Uani 1 1 d . . . . .
H38A H 0.024018 0.225176 0.427701 0.065 Uiso 1 1 calc R U . . .
H38B H 0.019688 0.144287 0.498708 0.065 Uiso 1 1 calc R U . . .
H38C H 0.090313 0.170577 0.473620 0.065 Uiso 1 1 calc R U . . .
C39 C -0.00986(10) 0.29108(12) 0.65298(16) 0.0418(4) Uani 1 1 d . . . . .
H39A H 0.001756 0.325294 0.720799 0.063 Uiso 1 1 calc R U . . .
H39B H -0.038337 0.245576 0.665478 0.063 Uiso 1 1 calc R U . . .
H39C H -0.034678 0.323616 0.588687 0.063 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 112.61(8) . . ?
C5 P1 B1 114.74(8) . . ?
C5 P1 C1 106.63(7) . . ?
C5 P1 C11 105.98(7) . . ?
C11 P1 B1 113.44(9) . . ?
C11 P1 C1 102.43(7) . . ?
P1 B1 H1A 103.6(11) . . ?
P1 B1 H1B 104.6(12) . . ?
P1 B1 H1C 105.1(11) . . ?
H1A B1 H1B 117.0(16) . . ?
H1A B1 H1C 114.5(16) . . ?
H1B B1 H1C 110.5(17) . . ?
P1 C1 H1D 108.9 . . ?
P1 C1 H1E 108.9 . . ?
H1D C1 H1E 107.7 . . ?
C2 C1 P1 113.28(10) . . ?
C2 C1 H1D 108.9 . . ?
C2 C1 H1E 108.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 P2 112.03(10) . . ?
H2A C2 H2B 107.9 . . ?
P2 C2 H2A 109.2 . . ?
P2 C2 H2B 109.2 . . ?
C2 P2 B2 111.39(7) . . ?
C3 P2 C2 106.94(7) . . ?
C3 P2 B2 113.14(8) . . ?
C29 P2 C2 104.92(7) . . ?
C29 P2 B2 113.76(7) . . ?
C29 P2 C3 106.09(7) . . ?
P2 B2 H2C 107.9(12) . . ?
P2 B2 H2D 104.7(11) . . ?
P2 B2 H2E 104.2(12) . . ?
H2C B2 H2D 114.0(16) . . ?
H2C B2 H2E 112.3(16) . . ?
H2D B2 H2E 112.9(16) . . ?
P2 C3 H3A 109.4 . . ?
P2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 P2 111.37(10) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 P3 111.98(10) . . ?
H4A C4 H4B 107.9 . . ?
P3 C4 H4A 109.2 . . ?
P3 C4 H4B 109.2 . . ?
C4 P3 B3 112.41(8) . . ?
C17 P3 C4 104.02(7) . . ?
C17 P3 B3 112.74(8) . . ?
C23 P3 C4 104.84(7) . . ?
C23 P3 B3 114.96(9) . . ?
C23 P3 C17 106.98(8) . . ?
P3 B3 H3C 107.7(13) . . ?
P3 B3 H3D 103.5(12) . . ?
P3 B3 H3E 106.0(12) . . ?
H3C B3 H3D 114.0(18) . . ?
H3C B3 H3E 110.8(17) . . ?
H3D B3 H3E 114.1(17) . . ?
C6 C5 P1 117.40(12) . . ?
C10 C5 P1 123.44(12) . . ?
C10 C5 C6 119.13(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.08(16) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.47(16) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.61(16) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.31(16) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.36(15) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 P1 122.44(12) . . ?
C12 C11 C16 119.48(16) . . ?
C16 C11 P1 118.05(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.04(16) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.02(19) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.42(18) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.03(18) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.99(18) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P3 118.03(13) . . ?
C22 C17 P3 122.80(14) . . ?
C22 C17 C18 119.16(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.60(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.15(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.45(19) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.0(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 P3 119.68(13) . . ?
C24 C23 C28 118.90(16) . . ?
C28 C23 P3 121.43(13) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.42(18) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.94(19) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.26(18) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.33(19) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P2 122.25(11) . . ?
C30 C29 C34 119.07(13) . . ?
C34 C29 P2 118.67(11) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.34(14) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.72(14) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C35 120.58(14) . . ?
C33 C32 C31 118.70(14) . . ?
C33 C32 C35 120.68(14) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.74(14) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.31(14) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 175.79(18) . . ?
C35 C36 Si1 176.82(16) . . ?
C36 Si1 C37 109.09(8) . . ?
C36 Si1 C38 107.42(8) . . ?
C36 Si1 C39 107.81(8) . . ?
C37 Si1 C39 111.13(9) . . ?
C38 Si1 C37 111.37(9) . . ?
C38 Si1 C39 109.88(9) . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 B1 1.916(2) . ?
P1 C1 1.8249(15) . ?
P1 C5 1.8085(15) . ?
P1 C11 1.8136(16) . ?
B1 H1A 1.11(2) . ?
B1 H1B 1.07(2) . ?
B1 H1C 1.11(2) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 P2 1.8209(15) . ?
P2 B2 1.9112(17) . ?
P2 C3 1.8173(14) . ?
P2 C29 1.8084(14) . ?
B2 H2C 1.05(2) . ?
B2 H2D 1.08(2) . ?
B2 H2E 1.09(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5383(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 P3 1.8257(15) . ?
P3 B3 1.921(2) . ?
P3 C17 1.8157(16) . ?
P3 C23 1.8154(17) . ?
B3 H3C 1.08(2) . ?
B3 H3D 1.11(2) . ?
B3 H3E 1.14(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C16 1.400(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.390(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C28 1.403(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(2) . ?
C29 C34 1.396(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(2) . ?
C32 C33 1.389(2) . ?
C32 C35 1.440(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.208(2) . ?
C36 Si1 1.8447(17) . ?
Si1 C37 1.8586(19) . ?
Si1 C38 1.8523(18) . ?
Si1 C39 1.8635(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 C1 C2 P2 159.61(8) . . . . ?
P1 C5 C6 C7 176.45(14) . . . . ?
P1 C5 C10 C9 -178.03(12) . . . . ?
P1 C11 C12 C13 -176.08(13) . . . . ?
P1 C11 C16 C15 176.46(15) . . . . ?
B1 P1 C1 C2 57.17(14) . . . . ?
B1 P1 C5 C6 44.25(15) . . . . ?
B1 P1 C5 C10 -137.53(14) . . . . ?
B1 P1 C11 C12 -132.98(14) . . . . ?
B1 P1 C11 C16 48.89(15) . . . . ?
C1 P1 C5 C6 169.67(12) . . . . ?
C1 P1 C5 C10 -12.11(15) . . . . ?
C1 P1 C11 C12 105.37(14) . . . . ?
C1 P1 C11 C16 -72.76(14) . . . . ?
C1 C2 P2 B2 -60.28(13) . . . . ?
C1 C2 P2 C3 63.81(12) . . . . ?
C1 C2 P2 C29 176.21(10) . . . . ?
C2 P2 C3 C4 -178.07(10) . . . . ?
C2 P2 C29 C30 -92.64(13) . . . . ?
C2 P2 C29 C34 88.82(13) . . . . ?
P2 C3 C4 P3 -165.50(7) . . . . ?
P2 C29 C30 C31 -179.70(12) . . . . ?
P2 C29 C34 C33 -179.41(12) . . . . ?
B2 P2 C3 C4 -55.06(12) . . . . ?
B2 P2 C29 C30 145.38(13) . . . . ?
B2 P2 C29 C34 -33.15(14) . . . . ?
C3 P2 C29 C30 20.36(14) . . . . ?
C3 P2 C29 C34 -158.18(12) . . . . ?
C3 C4 P3 B3 -50.84(13) . . . . ?
C3 C4 P3 C17 -173.11(10) . . . . ?
C3 C4 P3 C23 74.71(11) . . . . ?
C4 P3 C17 C18 63.43(16) . . . . ?
C4 P3 C17 C22 -117.59(15) . . . . ?
C4 P3 C23 C24 -128.65(13) . . . . ?
C4 P3 C23 C28 51.11(15) . . . . ?
P3 C17 C18 C19 176.87(17) . . . . ?
P3 C17 C22 C21 -176.40(15) . . . . ?
P3 C23 C24 C25 178.44(13) . . . . ?
P3 C23 C28 C27 -178.64(14) . . . . ?
B3 P3 C17 C18 -58.63(17) . . . . ?
B3 P3 C17 C22 120.35(16) . . . . ?
B3 P3 C23 C24 -4.71(16) . . . . ?
B3 P3 C23 C28 175.05(14) . . . . ?
C5 P1 C1 C2 -69.52(12) . . . . ?
C5 P1 C11 C12 -6.22(15) . . . . ?
C5 P1 C11 C16 175.65(13) . . . . ?
C5 C6 C7 C8 2.1(3) . . . . ?
C6 C5 C10 C9 0.2(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C9 C10 C5 1.3(2) . . . . ?
C10 C5 C6 C7 -1.8(2) . . . . ?
C11 P1 C1 C2 179.38(11) . . . . ?
C11 P1 C5 C6 -81.72(13) . . . . ?
C11 P1 C5 C10 96.50(14) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C11 C16 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C16 C11 C12 C13 2.0(2) . . . . ?
C17 P3 C23 C24 121.29(13) . . . . ?
C17 P3 C23 C28 -58.95(15) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C17 C22 C21 2.6(3) . . . . ?
C18 C19 C20 C21 3.5(3) . . . . ?
C19 C20 C21 C22 -3.1(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 -2.2(3) . . . . ?
C23 P3 C17 C18 174.05(14) . . . . ?
C23 P3 C17 C22 -6.97(17) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C23 C28 C27 1.1(3) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C28 C23 C24 C25 -1.3(2) . . . . ?
C29 P2 C3 C4 70.34(11) . . . . ?
C29 C30 C31 C32 -1.9(2) . . . . ?
C30 C29 C34 C33 2.0(2) . . . . ?
C30 C31 C32 C33 4.0(2) . . . . ?
C30 C31 C32 C35 -173.56(15) . . . . ?
C31 C32 C33 C34 -3.2(2) . . . . ?
C32 C33 C34 C29 0.2(2) . . . . ?
C34 C29 C30 C31 -1.2(2) . . . . ?
C35 C32 C33 C34 174.39(15) . . . . ?
