#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:14:47 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/43/1574300.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_1574300
loop_
_publ_author_name
'Krischer, Felix'
'Mayer, Stephan'
'Hensle, Lennart'
'Knyszek, Daniel'
'Darmandeh, Heidar'
'Gessner, Viktoria H.'
_publ_section_title
;
 Base-stabilized acyclic amino(ylidyl)silylenes: electron-rich donors for
 the stabilization of silicon-element multiple bonds
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8346
_journal_page_last               8356
_journal_paper_doi               10.1039/D5SC01812A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C42 H63 N2 O2 P S3 Si'
_chemical_formula_sum            'C42 H63 N2 O2 P S3 Si'
_chemical_formula_weight         783.18
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-27
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.63720(10)
_cell_length_b                   14.83500(10)
_cell_length_c                   20.8762(2)
_cell_measurement_reflns_used    28789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0010
_cell_measurement_theta_min      3.2890
_cell_volume                     4150.79(6)
_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_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -55.00   0.50    4.00    --  -47.28 -58.00  22.00  128
  2  ω    -19.00  61.00   0.50    4.00    --   47.28 -58.00  22.00  160
  3  ω     39.00  87.00   0.50    4.00    --   47.28  58.00 163.00   96
  4  ω    -56.00 -19.00   0.50   16.00    --  -91.75  58.00 163.00   74
  5  ω   -122.00 -94.00   0.50   16.00    --  -91.75 -58.00  22.00   56
  6  ω   -161.00-126.00   0.50   16.00    --  -91.75 -58.00  22.00   70
  7  ω     99.00 161.00   0.50   16.00    --  105.91  58.00 163.00  124
  8  ω     34.00  70.00   0.50   16.00    --  105.91 -58.00  22.00   72
  9  ω    -22.00  28.00   0.50    4.00    --  -47.28  19.00-180.00  100
 10  ω     -5.00  28.00   0.50    4.00    --  -47.28  19.00 -90.00   66
 11  ω    -20.00  28.00   0.50    4.00    --  -47.28  19.00  60.00   96
 12  ω    -14.00  24.00   0.50    4.00    --  -47.28  58.00 163.00   76
 13  ω   -119.00 -86.00   0.50    4.00    --  -47.28-125.00 -60.00   66
 14  ω    -62.00 -21.00   0.50    4.00    --  -47.28  58.00 163.00   82
 15  ω     36.00  94.00   0.50    4.00    --   47.28-125.00  30.00  116
 16  ω    -65.00 -21.00   0.50   16.00    --  -91.75  61.00   0.00   88
 17  ω    -65.00 -39.00   0.50   16.00    --  -91.75  61.00 -30.00   52
 18  ω    -72.00 -21.00   0.50   16.00    --  -91.75 125.00-180.00  102
 19  ω    -48.00 -23.00   0.50   16.00    --  -91.75  45.00 -60.00   50
 20  ω    -62.00 -25.00   0.50   16.00    --  -91.75  61.00-150.00   74
 21  ω    -47.00 -22.00   0.50   16.00    --  -91.75  45.00-120.00   50
 22  ω    -47.00 -21.00   0.50   16.00    --  -91.75  45.00   0.00   52
 23  ω   -116.00 -77.00   0.50   16.00    --  -91.75 -61.00 -90.00   78
 24  ω   -156.00-120.00   0.50   16.00    --  -91.75 -61.00 -90.00   72
 25  ω   -163.00 -83.00   0.50   16.00    --  -91.75 -94.00 120.00  160
 26  ω    -62.00 -36.00   0.50   16.00    --  -91.75 125.00  90.00   52
 27  ω    -60.00 -22.00   0.50   16.00    --  -91.75  61.00-120.00   76
 28  ω     80.00 112.00   0.50   16.00    --  105.91-125.00  30.00   64
 29  ω     38.00  65.00   0.50   16.00    --  105.91-125.00  30.00   54
 30  ω     39.00  85.00   0.50   16.00    --  105.91 -96.00 132.73   92
 31  ω    140.00 177.00   0.50   16.00    --  105.91  30.00 120.00   74
 32  ω    103.00 135.00   0.50   16.00    --  105.91  30.00 120.00   64
 33  ω     61.00 106.00   0.50   16.00    --  105.91-102.00-160.76   90
 34  ω     68.00  94.00   0.50   16.00    --  105.91 -94.00  90.00   52
 35  ω     34.00  67.00   0.50   16.00    --  105.91-125.00   0.00   66
 36  ω     74.00 112.00   0.50   16.00    --  105.91-125.00   0.00   76
 37  ω     68.00  94.00   0.50   16.00    --  105.91 -94.00-120.00   52
 38  ω     69.00 106.00   0.50   16.00    --  105.91 -94.00  60.00   74
 39  ω     45.00  73.00   0.50   16.00    --  105.91 -61.00  60.00   56
 40  ω     36.00  62.00   0.50   16.00    --  105.91 -94.00  30.00   52
 41  ω     54.00 105.00   0.50   16.00    --  105.91 -97.00-125.83  102
 42  ω     36.00  89.00   0.50   16.00    --  105.91-125.00  90.00  106
 43  ω     98.00 174.00   0.50   16.00    --  105.91  45.00  90.00  152
 44  ω     52.00 106.00   0.50   16.00    --  105.91-100.00 164.47  108
 45  ω     96.00 147.00   0.50   16.00    --  105.91 125.00 150.00  102
 46  ω     72.00 105.00   0.50   16.00    --  105.91 -97.00 -12.40   66
 47  ω     36.00  92.00   0.50   16.00    --  105.91-125.00 -30.00  112
 48  ω     33.00  59.00   0.50   16.00    --  105.91 -61.00-180.00   52
;
_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      -0.0927941000
_diffrn_orient_matrix_UB_12      -0.0578697000
_diffrn_orient_matrix_UB_13      0.0030605000
_diffrn_orient_matrix_UB_21      0.0284147000
_diffrn_orient_matrix_UB_22      -0.0642531000
_diffrn_orient_matrix_UB_23      -0.0516446000
_diffrn_orient_matrix_UB_31      0.0615492000
_diffrn_orient_matrix_UB_32      -0.0575234000
_diffrn_orient_matrix_UB_33      0.0544438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.297
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0387
_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)+(0.0631P)²+2.2226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6705
_reflns_number_total             7406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01812a2.cif
_cod_data_source_block           FK-1009_a
_cod_depositor_comments
'Adding full bibliography for 1574297--1574307.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574300
_shelx_shelxl_version_number     2019/3
_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.
;
_cell_oxdiff_length_a            13.64191(19)
_cell_oxdiff_length_b            14.83348(17)
_cell_oxdiff_length_c            20.8739(2)
_cell_oxdiff_angle_alpha         90.0671(9)
_cell_oxdiff_angle_beta          100.6800(10)
_cell_oxdiff_angle_gamma         90.0051(10)
_cell_oxdiff_volume              4150.81(9)
_cell_oxdiff_measurement_reflns_used 28789
_oxdiff_exptl_absorpt_empirical_full_min 0.458
_oxdiff_exptl_absorpt_empirical_full_max 2.305
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C42 H63 N2 O2 Si1 P1 S3 '
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
Si1 Si 0.67462(3) 0.51472(3) 0.70011(2) 0.01928(12) Uani 1 1 d . . . . .
O1 O 0.92993(10) 0.45400(9) 0.84091(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.89580(9) 0.46524(9) 0.72176(6) 0.0250(3) Uani 1 1 d . . . . .
S1 S 0.86063(3) 0.43852(3) 0.78049(2) 0.02057(12) Uani 1 1 d . . . . .
S2 S 0.55229(4) 0.68093(3) 0.71635(2) 0.03213(13) Uani 1 1 d . . . . .
S3 S 0.44907(4) 0.51151(4) 0.66494(3) 0.03990(15) Uani 1 1 d . . . . .
P1 P 0.71793(3) 0.53335(3) 0.85414(2) 0.01901(12) Uani 1 1 d . . . . .
N1 N 0.67914(11) 0.42910(10) 0.63835(7) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.74208(11) 0.56280(10) 0.63991(7) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.74667(13) 0.48715(12) 0.78117(8) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.84780(14) 0.31849(12) 0.77359(8) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.82865(15) 0.83327(13) 0.89386(9) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.845884 0.895998 0.884125 0.035 Uiso 1 1 calc R U . . .
H12B H 0.847005 0.824062 0.941537 0.035 Uiso 1 1 calc R U . . .
C13 C 0.71676(15) 0.81867(13) 0.87200(10) 0.0284(4) Uani 1 1 d . . . . .
H13A H 0.697984 0.831067 0.824727 0.034 Uiso 1 1 calc R U . . .
H13B H 0.679958 0.861415 0.895281 0.034 Uiso 1 1 calc R U . . .
C14 C 0.68706(14) 0.72207(13) 0.88574(9) 0.0241(4) Uani 1 1 d . . . . .
H14A H 0.614871 0.713378 0.869115 0.029 Uiso 1 1 calc R U . . .
H14B H 0.699974 0.711190 0.933349 0.029 Uiso 1 1 calc R U . . .
C15 C 0.58327(14) 0.51771(12) 0.85294(8) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.547986 0.559122 0.818428 0.026 Uiso 1 1 calc R U . . .
C16 C 0.54720(14) 0.54371(13) 0.91643(8) 0.0242(4) Uani 1 1 d . . . . .
H16A H 0.574985 0.501099 0.951622 0.029 Uiso 1 1 calc R U . . .
H16B H 0.570898 0.605051 0.930118 0.029 Uiso 1 1 calc R U . . .
C17 C 0.43317(14) 0.54094(13) 0.90489(9) 0.0265(4) Uani 1 1 d . . . . .
H17A H 0.410051 0.559139 0.945241 0.032 Uiso 1 1 calc R U . . .
H17B H 0.405786 0.584343 0.870146 0.032 Uiso 1 1 calc R U . . .
C18 C 0.39473(15) 0.44719(14) 0.88516(10) 0.0293(4) Uani 1 1 d . . . . .
H18A H 0.320868 0.447325 0.876516 0.035 Uiso 1 1 calc R U . . .
H18B H 0.417974 0.404343 0.921114 0.035 Uiso 1 1 calc R U . . .
C19 C 0.43245(15) 0.41730(15) 0.82407(10) 0.0316(4) Uani 1 1 d . . . . .
H19A H 0.402433 0.456184 0.787070 0.038 Uiso 1 1 calc R U . . .
H19B H 0.410542 0.354596 0.813331 0.038 Uiso 1 1 calc R U . . .
C20 C 0.54621(14) 0.42217(13) 0.83263(9) 0.0264(4) Uani 1 1 d . . . . .
H20A H 0.567043 0.405785 0.791162 0.032 Uiso 1 1 calc R U . . .
H20B H 0.576618 0.378453 0.866345 0.032 Uiso 1 1 calc R U . . .
C21 C 0.79406(14) 0.48906(12) 0.93014(8) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.864894 0.496521 0.924606 0.026 Uiso 1 1 calc R U . . .
C22 C 0.78515(14) 0.54432(13) 0.99170(8) 0.0250(4) Uani 1 1 d . . . . .
H22A H 0.791151 0.609434 0.982777 0.030 Uiso 1 1 calc R U . . .
H22B H 0.719106 0.533713 1.003597 0.030 Uiso 1 1 calc R U . . .
C23 C 0.86779(15) 0.51592(14) 1.04803(9) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.933549 0.530285 1.036930 0.034 Uiso 1 1 calc R U . . .
H23B H 0.861245 0.550486 1.087586 0.034 Uiso 1 1 calc R U . . .
C24 C 0.86269(16) 0.41557(15) 1.06210(9) 0.0316(4) Uani 1 1 d . . . . .
H24A H 0.800696 0.402479 1.078664 0.038 Uiso 1 1 calc R U . . .
H24B H 0.920020 0.398487 1.096343 0.038 Uiso 1 1 calc R U . . .
C25 C 0.86449(16) 0.35958(14) 1.00103(9) 0.0305(4) Uani 1 1 d . . . . .
H25A H 0.855362 0.295197 1.010940 0.037 Uiso 1 1 calc R U . . .
H25B H 0.930462 0.366148 0.988175 0.037 Uiso 1 1 calc R U . . .
C26 C 0.78265(15) 0.38832(13) 0.94391(9) 0.0269(4) Uani 1 1 d . . . . .
H26A H 0.788228 0.352687 0.904644 0.032 Uiso 1 1 calc R U . . .
H26B H 0.716137 0.376884 0.954843 0.032 Uiso 1 1 calc R U . . .
C27 C 0.73217(13) 0.48545(12) 0.60717(8) 0.0208(4) Uani 1 1 d . . . . .
C28 C 0.77925(14) 0.46088(12) 0.55068(8) 0.0227(4) Uani 1 1 d . . . . .
C29 C 0.87431(14) 0.42231(13) 0.56433(9) 0.0251(4) Uani 1 1 d . . . . .
H29 H 0.907002 0.413907 0.608204 0.030 Uiso 1 1 calc R U . . .
C30 C 0.92069(15) 0.39634(14) 0.51340(9) 0.0288(4) Uani 1 1 d . . . . .
H30 H 0.985660 0.370791 0.522382 0.035 Uiso 1 1 calc R U . . .
C31 C 0.87229(16) 0.40766(14) 0.44950(9) 0.0306(4) Uani 1 1 d . . . . .
H31 H 0.903826 0.389190 0.414724 0.037 Uiso 1 1 calc R U . . .
C32 C 0.77859(16) 0.44561(14) 0.43624(9) 0.0305(4) Uani 1 1 d . . . . .
H32 H 0.745638 0.452830 0.392302 0.037 Uiso 1 1 calc R U . . .
C33 C 0.73173(15) 0.47351(13) 0.48675(9) 0.0265(4) Uani 1 1 d . . . . .
H33 H 0.667739 0.500958 0.477414 0.032 Uiso 1 1 calc R U . . .
C34 C 0.63124(14) 0.34185(13) 0.61403(9) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.55357(16) 0.35697(16) 0.55186(10) 0.0345(5) Uani 1 1 d . . . . .
H35A H 0.587408 0.374148 0.516152 0.052 Uiso 1 1 calc R U . . .
H35B H 0.507837 0.405190 0.559281 0.052 Uiso 1 1 calc R U . . .
H35C H 0.515812 0.301248 0.540380 0.052 Uiso 1 1 calc R U . . .
C36 C 0.57869(15) 0.30520(14) 0.66690(9) 0.0288(4) Uani 1 1 d . . . . .
H36A H 0.524887 0.346355 0.672879 0.043 Uiso 1 1 calc R U . . .
H36B H 0.626697 0.299964 0.707906 0.043 Uiso 1 1 calc R U . . .
H36C H 0.550656 0.245692 0.653947 0.043 Uiso 1 1 calc R U . . .
C37 C 0.70966(16) 0.27339(14) 0.60155(11) 0.0343(5) Uani 1 1 d . . . . .
H37A H 0.677899 0.214586 0.591258 0.052 Uiso 1 1 calc R U . . .
H37B H 0.761708 0.268050 0.640585 0.052 Uiso 1 1 calc R U . . .
H37C H 0.739558 0.293722 0.564827 0.052 Uiso 1 1 calc R U . . .
C38 C 0.78994(15) 0.64877(13) 0.62532(8) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.89028(16) 0.63412(14) 0.60405(10) 0.0308(4) Uani 1 1 d . . . . .
H39A H 0.879219 0.605613 0.560970 0.046 Uiso 1 1 calc R U . . .
H39B H 0.932382 0.595030 0.635611 0.046 Uiso 1 1 calc R U . . .
H39C H 0.923493 0.692342 0.601951 0.046 Uiso 1 1 calc R U . . .
C40 C 0.71689(17) 0.69886(14) 0.57275(9) 0.0328(4) Uani 1 1 d . . . . .
H40A H 0.745121 0.757511 0.564404 0.049 Uiso 1 1 calc R U . . .
H40B H 0.653561 0.707889 0.587678 0.049 Uiso 1 1 calc R U . . .
H40C H 0.705253 0.663228 0.532530 0.049 Uiso 1 1 calc R U . . .
C41 C 0.80826(15) 0.70336(14) 0.68838(9) 0.0284(4) Uani 1 1 d . . . . .
H41A H 0.841061 0.760309 0.681271 0.043 Uiso 1 1 calc R U . . .
H41B H 0.851102 0.668879 0.722652 0.043 Uiso 1 1 calc R U . . .
H41C H 0.744393 0.715931 0.701710 0.043 Uiso 1 1 calc R U . . .
C42 C 0.54936(13) 0.57457(12) 0.69350(7) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.77012(14) 0.27045(13) 0.79147(8) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.719406 0.301327 0.808355 0.029 Uiso 1 1 calc R U . . .
C4 C 0.76599(15) 0.17724(13) 0.78482(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.711615 0.145065 0.796425 0.032 Uiso 1 1 calc R U . . .
C5 C 0.84054(15) 0.13038(13) 0.76138(9) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.91918(15) 0.17983(14) 0.74422(9) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.970858 0.148965 0.728341 0.035 Uiso 1 1 calc R U . . .
C7 C 0.92321(14) 0.27250(14) 0.74987(9) 0.0272(4) Uani 1 1 d . . . . .
H7 H 0.976989 0.304916 0.737700 0.033 Uiso 1 1 calc R U . . .
C8 C 0.83761(18) 0.02910(14) 0.75406(11) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.838885 0.013144 0.708662 0.055 Uiso 1 1 calc R U . . .
H8B H 0.776361 0.005749 0.766218 0.055 Uiso 1 1 calc R U . . .
H8C H 0.895679 0.002669 0.782532 0.055 Uiso 1 1 calc R U . . .
C9 C 0.74722(14) 0.65481(12) 0.85253(8) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.730524 0.671179 0.805296 0.026 Uiso 1 1 calc R U . . .
C10 C 0.86058(14) 0.67008(13) 0.87081(9) 0.0245(4) Uani 1 1 d . . . . .
H10A H 0.883677 0.654815 0.917316 0.029 Uiso 1 1 calc R U . . .
H10B H 0.895147 0.629738 0.844413 0.029 Uiso 1 1 calc R U . . .
C11 C 0.88732(15) 0.76798(13) 0.85905(9) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.959628 0.777254 0.874856 0.034 Uiso 1 1 calc R U . . .
H11B H 0.872890 0.780612 0.811675 0.034 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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -1 0.0488
-8 -4 0 0.0271
8 1 4 0.0360
4 -5 9 0.0104
2 -9 5 0.0185
-2 9 -5 0.0526
8 -2 3 0.0433
-9 0 0 0.0258
5 -2 -12 0.1022
4 -6 7 0.0142
-2 5 -11 0.0568
-6 6 -3 0.0391
-6 3 11 0.0470
2 -8 -7 0.0557
4 -8 4 0.0206
-6 4 -6 0.0285
-3 3 -11 0.0532
4 0 10 0.0258
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
N1 Si1 N2 72.48(7) . . ?
N1 Si1 C1 114.49(8) . . ?
N2 Si1 C1 117.83(8) . . ?
N1 Si1 C42 114.89(7) . . ?
N2 Si1 C42 108.99(7) . . ?
C1 Si1 C42 119.29(7) . . ?
N1 Si1 C27 36.55(7) . . ?
N2 Si1 C27 35.95(7) . . ?
C1 Si1 C27 122.33(7) . . ?
C42 Si1 C27 118.33(7) . . ?
N1 Si1 S3 89.03(5) . . ?
N2 Si1 S3 117.12(5) . . ?
C1 Si1 S3 124.45(6) . . ?
C42 Si1 S3 29.97(6) . . ?
C27 Si1 S3 106.64(5) . . ?
N1 Si1 S2 137.63(5) . . ?
N2 Si1 S2 96.69(5) . . ?
C1 Si1 S2 106.83(6) . . ?
C42 Si1 S2 29.00(6) . . ?
C27 Si1 S2 122.46(5) . . ?
S3 Si1 S2 58.966(17) . . ?
O1 S1 O2 115.34(8) . . ?
O1 S1 C1 111.88(8) . . ?
O2 S1 C1 109.47(8) . . ?
O1 S1 C2 105.42(8) . . ?
O2 S1 C2 104.24(8) . . ?
C1 S1 C2 110.07(9) . . ?
C42 S2 Si1 34.16(6) . . ?
C42 S3 Si1 34.71(6) . . ?
C1 P1 C15 108.41(8) . . ?
C1 P1 C9 106.12(8) . . ?
C15 P1 C9 109.88(8) . . ?
C1 P1 C21 114.85(8) . . ?
C15 P1 C21 111.49(8) . . ?
C9 P1 C21 105.86(8) . . ?
C27 N1 C34 127.73(14) . . ?
C27 N1 Si1 90.03(11) . . ?
C34 N1 Si1 140.81(12) . . ?
C27 N2 C38 129.83(15) . . ?
C27 N2 Si1 90.02(11) . . ?
C38 N2 Si1 140.14(12) . . ?
S1 C1 P1 120.81(10) . . ?
S1 C1 Si1 114.63(9) . . ?
P1 C1 Si1 122.51(10) . . ?
C3 C2 C7 119.58(18) . . ?
C3 C2 S1 123.93(14) . . ?
C7 C2 S1 116.48(15) . . ?
C11 C12 C13 110.58(16) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.20(16) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 109.98(15) . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C9 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 109.03(15) . . ?
C20 C15 P1 113.26(13) . . ?
C16 C15 P1 115.49(12) . . ?
C20 C15 H15 106.1 . . ?
C16 C15 H15 106.1 . . ?
P1 C15 H15 106.1 . . ?
C17 C16 C15 109.49(15) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 110.97(16) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 109.91(16) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 112.30(16) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 110.50(16) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 109.51(14) . . ?
C26 C21 P1 116.51(13) . . ?
C22 C21 P1 113.99(13) . . ?
C26 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
P1 C21 H21 105.2 . . ?
C23 C22 C21 109.43(15) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.37(16) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.29(15) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.10(17) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C21 C26 C25 109.35(16) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N2 C27 N1 107.43(15) . . ?
N2 C27 C28 126.93(16) . . ?
N1 C27 C28 125.36(16) . . ?
N2 C27 Si1 54.04(9) . . ?
N1 C27 Si1 53.42(9) . . ?
C28 C27 Si1 173.68(13) . . ?
C33 C28 C29 120.23(17) . . ?
C33 C28 C27 122.47(17) . . ?
C29 C28 C27 117.29(16) . . ?
C30 C29 C28 119.62(17) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.03(19) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.19(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.51(18) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.41(18) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N1 C34 C36 107.30(14) . . ?
N1 C34 C37 110.90(15) . . ?
C36 C34 C37 108.86(17) . . ?
N1 C34 C35 110.55(16) . . ?
C36 C34 C35 108.78(16) . . ?
C37 C34 C35 110.36(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C41 106.62(14) . . ?
N2 C38 C39 112.76(16) . . ?
C41 C38 C39 108.24(16) . . ?
N2 C38 C40 108.08(15) . . ?
C41 C38 C40 109.99(16) . . ?
C39 C38 C40 111.05(16) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C42 S3 127.83(11) . . ?
S2 C42 Si1 116.84(10) . . ?
S3 C42 Si1 115.33(10) . . ?
C2 C3 C4 120.29(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.85(18) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.16(18) . . ?
C4 C5 C8 121.65(19) . . ?
C6 C5 C8 120.19(18) . . ?
C7 C6 C5 121.38(18) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 119.73(18) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 112.84(15) . . ?
C14 C9 P1 119.34(13) . . ?
C10 C9 P1 110.46(13) . . ?
C14 C9 H9 104.1 . . ?
C10 C9 H9 104.1 . . ?
P1 C9 H9 104.1 . . ?
C11 C10 C9 111.01(15) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.45(16) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
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
Si1 N1 1.8189(15) . ?
Si1 N2 1.8333(15) . ?
Si1 C1 1.8391(18) . ?
Si1 C42 1.9074(18) . ?
Si1 C27 2.2651(18) . ?
Si1 S3 3.0280(7) . ?
Si1 S2 3.0310(7) . ?
O1 S1 1.4479(13) . ?
O2 S1 1.4516(12) . ?
S1 C1 1.7157(18) . ?
S1 C2 1.7924(19) . ?
S2 C42 1.6468(19) . ?
S3 C42 1.6733(18) . ?
P1 C1 1.7789(17) . ?
P1 C15 1.8466(19) . ?
P1 C9 1.8472(19) . ?
P1 C21 1.8489(18) . ?
N1 C27 1.349(2) . ?
N1 C34 1.496(2) . ?
N2 C27 1.330(2) . ?
N2 C38 1.490(2) . ?
C2 C3 1.384(3) . ?
C2 C7 1.399(3) . ?
C12 C11 1.523(3) . ?
C12 C13 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C9 1.536(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.538(3) . ?
C15 C16 1.545(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.535(3) . ?
C21 C22 1.548(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.536(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.489(2) . ?
C28 C33 1.385(3) . ?
C28 C29 1.397(3) . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.523(3) . ?
C34 C37 1.532(3) . ?
C34 C35 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.526(2) . ?
C38 C39 1.530(3) . ?
C38 C40 1.531(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C8 1.510(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.539(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 2.0000 -1.0000 -0.0260 -0.1053 -0.2310
-7.7377 -4.2861 -0.4020 0.9648 0.0763 -0.2516
7.6887 0.8422 4.3200 -0.7490 -0.0587 0.6600
3.8477 -4.5186 9.1524 -0.0675 -0.0730 0.9950
1.8266 -8.6266 4.7348 0.3442 0.3617 0.8664
-1.9398 8.5032 -4.9886 -0.3273 -0.3438 -0.8801
8.0167 -1.9968 2.6661 -0.6202 0.2184 0.7534
-8.7292 0.2830 0.2710 0.7945 -0.2802 -0.5388
5.1676 -2.4000 -11.7521 -0.3766 0.9080 -0.1837
4.4217 -5.7676 7.0911 -0.0548 0.1300 0.9900
-2.3183 4.5114 -10.5849 -0.0783 0.1909 -0.9785
-5.9639 6.3227 -2.8402 0.1788 -0.4290 -0.8854
-5.8262 3.2825 10.5877 0.3831 -0.9233 0.0290
2.2459 -7.9354 -7.3669 0.2283 0.9542 0.1936
3.9489 -7.7937 3.9812 0.0968 0.4074 0.9081
-5.8974 4.1429 -6.4487 0.2878 -0.1007 -0.9524
-2.8586 2.5886 -11.2767 0.0809 0.3348 -0.9388
4.4436 -0.0132 10.2570 -0.3802 -0.4026 0.8327
