#------------------------------------------------------------------------------
#$Date: 2025-04-04 01:10:33 +0300 (Fri, 04 Apr 2025) $
#$Revision: 298707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574297.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_1574297
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_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC01812A
_journal_year                    2025
_chemical_formula_moiety         'C41 H63 N2 O2 P S Si'
_chemical_formula_sum            'C41 H63 N2 O2 P S Si'
_chemical_formula_weight         707.05
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-19
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.2980(10)
_cell_angle_beta                 98.3310(10)
_cell_angle_gamma                90.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.87940(10)
_cell_length_b                   9.96850(10)
_cell_length_c                   21.1954(3)
_cell_measurement_reflns_used    17923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3040
_cell_measurement_theta_min      4.2680
_cell_volume                     2008.66(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   0.50    0.60    --  105.91  45.00   0.00  168
  2  ω    103.00 142.00   0.50    0.60    --  105.91  91.00 -89.00   78
  3  ω    113.00 139.00   0.50    0.60    --  105.91  30.00-150.00   52
  4  ω    148.00 178.00   0.50    0.60    --  105.91  30.00-150.00   60
  5  ω     71.00 111.00   0.50    0.60    --  105.91-125.00   0.00   80
  6  ω     52.00 112.00   0.50    0.60    --  105.91-125.00  60.00  120
  7  ω     40.00  75.00   0.50    0.60    --  105.91 -98.00  79.69   70
  8  ω     79.00 106.00   0.50    0.60    --  105.91 -98.00  79.69   54
  9  ω     33.00  87.00   0.50    0.60    --  105.91 -94.00  90.00  108
 10  ω     51.00 105.00   0.50    0.60    --  105.91 -94.00 120.00  108
 11  ω     39.00 105.00   0.50    0.60    --  105.91 -94.00 -30.00  132
 12  ω     15.00  70.00   0.50    0.15    --   47.28 -91.00 156.00  110
 13  ω     45.00  70.00   0.50    0.60    --  105.91 -91.00 156.00   50
 14  ω     39.00 100.00   0.50    0.60    --  105.91 -94.00-120.00  122
 15  ω     51.00 106.00   0.50    0.60    --  105.91 -94.00-150.00  110
 16  ω     64.00 103.00   0.50    0.60    --  105.91 -94.00-180.00   78
 17  ω    -15.00  22.00   0.50    0.15    --   47.28 -19.00 -90.00   74
 18  ω     46.00  74.00   0.50    0.60    --  105.91 -61.00-120.00   56
 19  ω     37.00  81.00   0.50    0.60    --  105.91 -77.00 -30.00   88
 20  ω     33.00  59.00   0.50    0.60    --  105.91 -77.00 150.00   52
 21  ω    -38.00  26.00   0.50    0.15    --  -47.28  38.00-150.00  128
 22  ω    -21.00  21.00   0.50    0.15    --  -47.28  19.00-180.00   84
 23  ω    -16.00  13.00   0.50    0.15    --  -47.28  19.00 -30.00   58
 24  ω    -74.00  23.00   0.50    0.15    --  -47.28  91.00 -89.00  194
 25  ω    -82.00 -21.00   0.50    0.60    --  -91.75 125.00 -60.00  122
 26  ω    -77.00 -51.00   0.50    0.60    --  -91.75  91.00 -89.00   52
 27  ω    -63.00 -19.00   0.50    0.60    --  -91.75  61.00-180.00   88
 28  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00-180.00   50
 29  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00 -90.00   50
 30  ω    -48.00 -23.00   0.50    0.60    --  -91.75  45.00-150.00   50
 31  ω    -48.00 -20.00   0.50    0.60    --  -91.75  45.00  30.00   56
 32  ω    -47.00 -20.00   0.50    0.60    --  -91.75  45.00  90.00   54
 33  ω    -49.00 -21.00   0.50    0.60    --  -91.75  61.00 120.00   56
 34  ω    -48.00 -20.00   0.50    0.60    --  -91.75  45.00 120.00   56
 35  ω    -66.00 -33.00   0.50    0.60    --  -91.75  61.00  60.00   66
 36  ω   -162.00-130.00   0.50    0.60    --  -91.75 -15.00 -90.00   64
 37  ω   -162.00-125.00   0.50    0.60    --  -91.75 -15.00-150.00   74
 38  ω   -110.00 -84.00   0.50    0.60    --  -91.75 -15.00-150.00   52
 39  ω   -119.00 -79.00   0.50    0.60    --  -91.75 -15.00 -90.00   80
 40  ω   -120.00 -92.00   0.50    0.15    --  -47.28 -19.00-120.00   56
 41  ω   -119.00 -73.00   0.50    0.15    --  -47.28-125.00 -60.00   92
 42  ω   -162.00 -87.00   0.50    0.60    --  -91.75 -91.00 156.00  150
;
_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      -0.0463837000
_diffrn_orient_matrix_UB_12      -0.1236479000
_diffrn_orient_matrix_UB_13      -0.0578629000
_diffrn_orient_matrix_UB_21      -0.0781486000
_diffrn_orient_matrix_UB_22      0.0974388000
_diffrn_orient_matrix_UB_23      -0.0380784000
_diffrn_orient_matrix_UB_31      0.1288873000
_diffrn_orient_matrix_UB_32      0.0216288000
_diffrn_orient_matrix_UB_33      -0.0301175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_min         4.335
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0358
_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)+(0.0443P)²+0.9183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6657
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01812a2.cif
_cod_data_source_block           FK-362_auto_a
_cod_database_code               1574297
_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.
;
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.908
_cell_oxdiff_length_a            9.87936(12)
_cell_oxdiff_length_b            9.96848(14)
_cell_oxdiff_length_c            21.1954(3)
_cell_oxdiff_angle_alpha         103.2977(11)
_cell_oxdiff_angle_beta          98.3311(10)
_cell_oxdiff_angle_gamma         90.0900(10)
_cell_oxdiff_volume              2008.64(4)
_cell_oxdiff_measurement_reflns_used 17923
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01b76e03839e56eb4c264cfa7e5c74c8c503502c981
;
_diffrn_oxdiff_digest_hkl
;
01d4c33f2cc89a305b3080e0149878933874ef
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C41 H63 N2 O2 Si1 P1 S1'
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
S1 S 0.31498(3) 0.55339(4) 0.28710(2) 0.01786(10) Uani 1 1 d . . . . .
P1 P 0.30444(3) 0.65677(4) 0.17018(2) 0.01592(9) Uani 1 1 d . . . . .
Si1 Si 0.59010(4) 0.55588(4) 0.22429(2) 0.01825(10) Uani 1 1 d . . . . .
O1 O 0.17759(10) 0.60635(12) 0.27829(5) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.63354(12) 0.40748(13) 0.26301(6) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.32215(11) 0.40747(11) 0.28643(5) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.70082(12) 0.61638(13) 0.30717(6) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.40612(14) 0.59790(15) 0.23212(7) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.38619(14) 0.63759(15) 0.36880(7) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.33637(16) 0.76196(17) 0.39999(8) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.266262 0.805547 0.377200 0.030 Uiso 1 1 calc R U . . .
C4 C 0.38982(18) 0.82190(17) 0.46464(8) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.355416 0.906694 0.485847 0.035 Uiso 1 1 calc R U . . .
C5 C 0.49293(17) 0.76019(17) 0.49905(8) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.53917(16) 0.63437(17) 0.46745(8) 0.0266(3) Uani 1 1 d . . . . .
H6 H 0.608160 0.589893 0.490430 0.032 Uiso 1 1 calc R U . . .
C7 C 0.48644(15) 0.57283(16) 0.40311(7) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.518657 0.486475 0.382409 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5546(2) 0.8265(2) 0.56882(9) 0.0400(4) Uani 1 1 d . . . . .
H8A H 0.642120 0.873161 0.568976 0.060 Uiso 1 1 calc R U . . .
H8B H 0.569876 0.755455 0.594006 0.060 Uiso 1 1 calc R U . . .
H8C H 0.491934 0.893961 0.588737 0.060 Uiso 1 1 calc R U . . .
C9 C 0.42101(15) 0.68185(15) 0.11225(7) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.4801(19) 0.605(2) 0.1126(9) 0.028 Uiso 1 1 d . U . . .
C10 C 0.51330(16) 0.81259(16) 0.13924(8) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.456575 0.894959 0.142173 0.028 Uiso 1 1 calc R U . . .
H10B H 0.559258 0.812428 0.183946 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62119(17) 0.82026(17) 0.09513(9) 0.0307(4) Uani 1 1 d . . . . .
H11A H 0.678929 0.905535 0.113204 0.037 Uiso 1 1 calc R U . . .
H11B H 0.681016 0.740413 0.093927 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5527(2) 0.81978(18) 0.02596(9) 0.0351(4) Uani 1 1 d . . . . .
H12A H 0.496514 0.902152 0.026803 0.042 Uiso 1 1 calc R U . . .
H12B H 0.623414 0.823540 -0.002309 0.042 Uiso 1 1 calc R U . . .
C13 C 0.46268(18) 0.69032(19) -0.00187(8) 0.0317(4) Uani 1 1 d . . . . .
H13A H 0.520855 0.608888 -0.006462 0.038 Uiso 1 1 calc R U . . .
H13B H 0.415961 0.693149 -0.046118 0.038 Uiso 1 1 calc R U . . .
C14 C 0.35494(16) 0.67435(18) 0.04138(8) 0.0269(3) Uani 1 1 d . . . . .
H14A H 0.304563 0.584602 0.023395 0.032 Uiso 1 1 calc R U . . .
H14B H 0.288311 0.748297 0.040815 0.032 Uiso 1 1 calc R U . . .
C15 C 0.16774(14) 0.53519(15) 0.11819(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.150475 0.562917 0.075368 0.023 Uiso 1 1 calc R U . . .
C16 C 0.22103(15) 0.38862(15) 0.10269(8) 0.0225(3) Uani 1 1 d . . . . .
H16A H 0.309160 0.390259 0.085770 0.027 Uiso 1 1 calc R U . . .
H16B H 0.237673 0.354717 0.143425 0.027 Uiso 1 1 calc R U . . .
C17 C 0.11841(17) 0.29014(17) 0.05176(8) 0.0282(3) Uani 1 1 d . . . . .
H17A H 0.111227 0.316869 0.009241 0.034 Uiso 1 1 calc R U . . .
H17B H 0.152002 0.195163 0.045496 0.034 Uiso 1 1 calc R U . . .
C18 C -0.02277(16) 0.29294(17) 0.07313(9) 0.0285(4) Uani 1 1 d . . . . .
H18A H -0.088259 0.234235 0.037727 0.034 Uiso 1 1 calc R U . . .
H18B H -0.018071 0.254571 0.112488 0.034 Uiso 1 1 calc R U . . .
C19 C -0.07384(15) 0.43944(17) 0.08861(8) 0.0256(3) Uani 1 1 d . . . . .
H19A H -0.163929 0.438661 0.103804 0.031 Uiso 1 1 calc R U . . .
H19B H -0.085857 0.475177 0.048340 0.031 Uiso 1 1 calc R U . . .
C20 C 0.02754(15) 0.53414(16) 0.14161(8) 0.0235(3) Uani 1 1 d . . . . .
H20A H 0.036788 0.501041 0.182580 0.028 Uiso 1 1 calc R U . . .
H20B H -0.006730 0.628884 0.150860 0.028 Uiso 1 1 calc R U . . .
C21 C 0.21252(14) 0.81521(15) 0.19757(7) 0.0193(3) Uani 1 1 d . . . . .
H21 H 0.137638 0.786914 0.219420 0.023 Uiso 1 1 calc R U . . .
C22 C 0.13978(15) 0.87405(16) 0.14102(8) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.208631 0.911255 0.119318 0.027 Uiso 1 1 calc R U . . .
H22B H 0.085051 0.799751 0.108064 0.027 Uiso 1 1 calc R U . . .
C23 C 0.04609(16) 0.98877(16) 0.16771(8) 0.0270(3) Uani 1 1 d . . . . .
H23A H 0.000838 1.027508 0.131363 0.032 Uiso 1 1 calc R U . . .
H23B H -0.025942 0.950121 0.187083 0.032 Uiso 1 1 calc R U . . .
C24 C 0.12787(16) 1.10278(17) 0.21959(9) 0.0295(4) Uani 1 1 d . . . . .
H24A H 0.065055 1.174148 0.237451 0.035 Uiso 1 1 calc R U . . .
H24B H 0.194382 1.146733 0.199162 0.035 Uiso 1 1 calc R U . . .
C25 C 0.20447(16) 1.04665(17) 0.27546(8) 0.0271(3) Uani 1 1 d . . . . .
H25A H 0.137553 1.012434 0.299163 0.032 Uiso 1 1 calc R U . . .
H25B H 0.261048 1.122033 0.306817 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29673(15) 0.92915(15) 0.24978(7) 0.0216(3) Uani 1 1 d . . . . .
H26A H 0.339819 0.890429 0.286544 0.026 Uiso 1 1 calc R U . . .
H26B H 0.370429 0.965416 0.230547 0.026 Uiso 1 1 calc R U . . .
C27 C 0.72617(14) 0.48570(15) 0.30986(7) 0.0190(3) Uani 1 1 d . . . . .
C28 C 0.83824(15) 0.43403(15) 0.35225(7) 0.0208(3) Uani 1 1 d . . . . .
C29 C 0.81028(16) 0.38763(16) 0.40642(8) 0.0244(3) Uani 1 1 d . . . . .
H29 H 0.719970 0.391214 0.417028 0.029 Uiso 1 1 calc R U . . .
C30 C 0.91372(17) 0.33628(18) 0.44488(8) 0.0297(4) Uani 1 1 d . . . . .
H30 H 0.894360 0.305357 0.481914 0.036 Uiso 1 1 calc R U . . .
C31 C 1.04559(17) 0.33010(18) 0.42922(8) 0.0301(4) Uani 1 1 d . . . . .
H31 H 1.116091 0.293395 0.455111 0.036 Uiso 1 1 calc R U . . .
C32 C 1.07449(16) 0.37728(17) 0.37600(8) 0.0271(3) Uani 1 1 d . . . . .
H32 H 1.165072 0.374035 0.365738 0.033 Uiso 1 1 calc R U . . .
C33 C 0.97143(15) 0.42939(16) 0.33754(8) 0.0234(3) Uani 1 1 d . . . . .
H33 H 0.991722 0.461976 0.301097 0.028 Uiso 1 1 calc R U . . .
C34 C 0.63456(16) 0.25856(16) 0.23224(8) 0.0245(3) Uani 1 1 d . . . . .
C35 C 0.50998(16) 0.22845(16) 0.17914(8) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.516155 0.285807 0.147736 0.039 Uiso 1 1 calc R U . . .
H35B H 0.426747 0.249270 0.199153 0.039 Uiso 1 1 calc R U . . .
H35C H 0.506787 0.130857 0.156312 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6213(3) 0.1705(2) 0.28050(11) 0.0543(6) Uani 1 1 d . . . . .
H36A H 0.608734 0.073339 0.257045 0.082 Uiso 1 1 calc R U . . .
H36B H 0.542057 0.198490 0.302772 0.082 Uiso 1 1 calc R U . . .
H36C H 0.704414 0.182501 0.312960 0.082 Uiso 1 1 calc R U . . .
C37 C 0.76280(19) 0.2266(2) 0.19933(13) 0.0545(6) Uani 1 1 d . . . . .
H37A H 0.755287 0.131467 0.173031 0.082 Uiso 1 1 calc R U . . .
H37B H 0.843814 0.237854 0.233027 0.082 Uiso 1 1 calc R U . . .
H37C H 0.771314 0.290077 0.170903 0.082 Uiso 1 1 calc R U . . .
C38 C 0.77461(15) 0.74846(15) 0.34102(8) 0.0220(3) Uani 1 1 d . . . . .
C39 C 0.66555(16) 0.85720(16) 0.34882(8) 0.0260(3) Uani 1 1 d . . . . .
H39A H 0.611291 0.854651 0.305992 0.039 Uiso 1 1 calc R U . . .
H39B H 0.709982 0.948763 0.366608 0.039 Uiso 1 1 calc R U . . .
H39C H 0.605463 0.837906 0.378862 0.039 Uiso 1 1 calc R U . . .
C40 C 0.85038(19) 0.74694(18) 0.40897(9) 0.0336(4) Uani 1 1 d . . . . .
H40A H 0.928564 0.686897 0.404506 0.050 Uiso 1 1 calc R U . . .
H40B H 0.788136 0.712147 0.434066 0.050 Uiso 1 1 calc R U . . .
H40C H 0.883052 0.840788 0.431928 0.050 Uiso 1 1 calc R U . . .
C41 C 0.87477(17) 0.78386(18) 0.29810(9) 0.0318(4) Uani 1 1 d . . . . .
H41A H 0.825155 0.784815 0.254687 0.048 Uiso 1 1 calc R U . . .
H41B H 0.945111 0.714501 0.293594 0.048 Uiso 1 1 calc R U . . .
H41C H 0.918244 0.874953 0.318516 0.048 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
-6 0 3 0.0854
0 4 -12 0.0345
6 -1 0 0.1230
-6 0 8 0.0716
0 -6 1 0.0858
0 6 -1 0.0420
5 -2 -7 0.1138
0 2 12 0.0149
0 -4 12 0.0471
0 -1 -12 0.0384
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
O2 S1 O1 115.90(6) . . ?
O2 S1 C1 112.24(6) . . ?
O1 S1 C1 109.10(6) . . ?
O2 S1 C2 104.04(7) . . ?
O1 S1 C2 104.45(7) . . ?
C1 S1 C2 110.68(7) . . ?
C1 P1 C21 115.61(7) . . ?
C1 P1 C9 105.80(7) . . ?
C21 P1 C9 110.76(7) . . ?
C1 P1 C15 116.66(7) . . ?
C21 P1 C15 103.42(7) . . ?
C9 P1 C15 104.05(7) . . ?
N1 Si1 C1 107.87(6) . . ?
N1 Si1 N2 69.12(6) . . ?
C1 Si1 N2 109.55(6) . . ?
N1 Si1 C27 35.11(5) . . ?
C1 Si1 C27 119.01(6) . . ?
N2 Si1 C27 34.95(5) . . ?
C27 N1 C34 129.05(12) . . ?
C27 N1 Si1 91.73(9) . . ?
C34 N1 Si1 129.58(10) . . ?
C27 N2 C38 131.95(12) . . ?
C27 N2 Si1 90.81(9) . . ?
C38 N2 Si1 133.08(10) . . ?
S1 C1 P1 113.32(8) . . ?
S1 C1 Si1 125.67(8) . . ?
P1 C1 Si1 119.79(8) . . ?
C3 C2 C7 119.79(14) . . ?
C3 C2 S1 120.90(12) . . ?
C7 C2 S1 119.16(11) . . ?
C4 C3 C2 119.53(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.31(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.25(15) . . ?
C6 C5 C8 120.00(16) . . ?
C4 C5 C8 121.76(16) . . ?
C7 C6 C5 121.16(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 119.92(14) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
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 110.83(13) . . ?
C14 C9 P1 116.58(10) . . ?
C10 C9 P1 112.10(10) . . ?
C14 C9 H9 108.6(11) . . ?
C10 C9 H9 106.2(11) . . ?
P1 C9 H9 101.6(11) . . ?
C11 C10 C9 110.95(12) . . ?
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 110.33(14) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.99(14) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 112.43(14) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C9 111.33(13) . . ?
C13 C14 H14A 109.4 . . ?
C9 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C9 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 110.29(12) . . ?
C16 C15 P1 110.05(10) . . ?
C20 C15 P1 118.06(10) . . ?
C16 C15 H15 105.9 . . ?
C20 C15 H15 105.9 . . ?
P1 C15 H15 105.9 . . ?
C17 C16 C15 111.23(12) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.40(13) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.20(13) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.75(13) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 109.59(13) . . ?
C19 C20 H20A 109.8 . . ?
C15 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C15 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 110.64(12) . . ?
C26 C21 P1 115.16(10) . . ?
C22 C21 P1 113.82(10) . . ?
C26 C21 H21 105.4 . . ?
C22 C21 H21 105.4 . . ?
P1 C21 H21 105.4 . . ?
C23 C22 C21 109.76(13) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 110.56(13) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.42(13) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.40(13) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 110.23(12) . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N2 C27 N1 105.61(12) . . ?
N2 C27 C28 128.22(14) . . ?
N1 C27 C28 126.06(13) . . ?
N2 C27 Si1 54.24(7) . . ?
N1 C27 Si1 53.17(7) . . ?
C28 C27 Si1 165.36(10) . . ?
C33 C28 C29 119.30(14) . . ?
C33 C28 C27 120.43(13) . . ?
C29 C28 C27 120.26(13) . . ?
C30 C29 C28 120.30(14) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.96(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.10(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.15(15) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.18(14) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N1 C34 C36 112.02(14) . . ?
N1 C34 C35 106.02(12) . . ?
C36 C34 C35 108.34(14) . . ?
N1 C34 C37 110.09(13) . . ?
C36 C34 C37 111.93(18) . . ?
C35 C34 C37 108.18(15) . . ?
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 C40 113.29(13) . . ?
N2 C38 C39 106.09(12) . . ?
C40 C38 C39 108.43(13) . . ?
N2 C38 C41 109.12(12) . . ?
C40 C38 C41 110.11(14) . . ?
C39 C38 C41 109.69(13) . . ?
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 . . ?
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
S1 O2 1.4534(11) . ?
S1 O1 1.4594(10) . ?
S1 C1 1.7047(14) . ?
S1 C2 1.7817(15) . ?
P1 C1 1.7468(14) . ?
P1 C21 1.8417(14) . ?
P1 C9 1.8565(14) . ?
P1 C15 1.8591(15) . ?
Si1 N1 1.8721(13) . ?
Si1 C1 1.8880(14) . ?
Si1 N2 1.8974(13) . ?
Si1 C27 2.3379(15) . ?
N1 C27 1.345(2) . ?
N1 C34 1.4784(19) . ?
N2 C27 1.3394(19) . ?
N2 C38 1.4800(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.391(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 C8 1.511(2) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.534(2) . ?
C9 C10 1.536(2) . ?
C9 H9 0.96(2) . ?
C10 C11 1.529(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(2) . ?
C15 C20 1.538(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.533(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.536(2) . ?
C21 C22 1.540(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(2) . ?
C28 C33 1.394(2) . ?
C28 C29 1.394(2) . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.512(2) . ?
C34 C35 1.521(2) . ?
C34 C37 1.532(2) . ?
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 C40 1.527(2) . ?
C38 C39 1.528(2) . ?
C38 C41 1.529(2) . ?
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 . ?
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
C1 Si1 N1 C27 -115.30(9) . . . . ?
N2 Si1 N1 C27 -10.63(8) . . . . ?
C1 Si1 N1 C34 97.27(13) . . . . ?
N2 Si1 N1 C34 -158.05(13) . . . . ?
C27 Si1 N1 C34 -147.42(17) . . . . ?
N1 Si1 N2 C27 10.67(8) . . . . ?
C1 Si1 N2 C27 112.98(9) . . . . ?
N1 Si1 N2 C38 168.87(14) . . . . ?
C1 Si1 N2 C38 -88.82(14) . . . . ?
C27 Si1 N2 C38 158.20(18) . . . . ?
O2 S1 C1 P1 116.24(8) . . . . ?
O1 S1 C1 P1 -13.62(10) . . . . ?
C2 S1 C1 P1 -128.01(8) . . . . ?
O2 S1 C1 Si1 -50.99(11) . . . . ?
O1 S1 C1 Si1 179.15(9) . . . . ?
C2 S1 C1 Si1 64.76(11) . . . . ?
C21 P1 C1 S1 62.58(10) . . . . ?
C9 P1 C1 S1 -174.45(8) . . . . ?
C15 P1 C1 S1 -59.33(10) . . . . ?
C21 P1 C1 Si1 -129.36(8) . . . . ?
C9 P1 C1 Si1 -6.39(11) . . . . ?
C15 P1 C1 Si1 108.73(9) . . . . ?
N1 Si1 C1 S1 20.55(11) . . . . ?
N2 Si1 C1 S1 -53.02(11) . . . . ?
C27 Si1 C1 S1 -15.93(12) . . . . ?
N1 Si1 C1 P1 -145.93(8) . . . . ?
N2 Si1 C1 P1 140.50(8) . . . . ?
C27 Si1 C1 P1 177.59(7) . . . . ?
O2 S1 C2 C3 -145.05(12) . . . . ?
O1 S1 C2 C3 -23.09(14) . . . . ?
C1 S1 C2 C3 94.20(13) . . . . ?
O2 S1 C2 C7 30.50(13) . . . . ?
O1 S1 C2 C7 152.45(11) . . . . ?
C1 S1 C2 C7 -90.26(13) . . . . ?
C7 C2 C3 C4 1.6(2) . . . . ?
S1 C2 C3 C4 177.14(12) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C8 178.25(16) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C8 C5 C6 C7 -178.62(15) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C3 C2 C7 C6 -2.0(2) . . . . ?
S1 C2 C7 C6 -177.57(12) . . . . ?
C1 P1 C9 C14 155.37(12) . . . . ?
C21 P1 C9 C14 -78.64(13) . . . . ?
C15 P1 C9 C14 31.90(13) . . . . ?
C1 P1 C9 C10 -75.41(12) . . . . ?
C21 P1 C9 C10 50.58(12) . . . . ?
C15 P1 C9 C10 161.12(10) . . . . ?
C14 C9 C10 C11 -55.64(17) . . . . ?
P1 C9 C10 C11 172.20(11) . . . . ?
C9 C10 C11 C12 58.78(17) . . . . ?
C10 C11 C12 C13 -58.58(18) . . . . ?
C11 C12 C13 C14 56.56(19) . . . . ?
C12 C13 C14 C9 -53.92(19) . . . . ?
C10 C9 C14 C13 52.68(17) . . . . ?
P1 C9 C14 C13 -177.49(11) . . . . ?
C1 P1 C15 C16 -40.34(12) . . . . ?
C21 P1 C15 C16 -168.44(10) . . . . ?
C9 P1 C15 C16 75.75(11) . . . . ?
C1 P1 C15 C20 87.46(12) . . . . ?
C21 P1 C15 C20 -40.64(13) . . . . ?
C9 P1 C15 C20 -156.46(11) . . . . ?
C20 C15 C16 C17 56.49(16) . . . . ?
P1 C15 C16 C17 -171.53(11) . . . . ?
C15 C16 C17 C18 -54.38(18) . . . . ?
C16 C17 C18 C19 54.53(18) . . . . ?
C17 C18 C19 C20 -57.17(18) . . . . ?
C18 C19 C20 C15 59.00(17) . . . . ?
C16 C15 C20 C19 -58.55(16) . . . . ?
P1 C15 C20 C19 173.77(10) . . . . ?
C1 P1 C21 C26 43.02(13) . . . . ?
C9 P1 C21 C26 -77.29(12) . . . . ?
C15 P1 C21 C26 171.77(11) . . . . ?
C1 P1 C21 C22 172.30(10) . . . . ?
C9 P1 C21 C22 51.99(12) . . . . ?
C15 P1 C21 C22 -58.96(12) . . . . ?
C26 C21 C22 C23 -58.66(16) . . . . ?
P1 C21 C22 C23 169.82(10) . . . . ?
C21 C22 C23 C24 58.16(17) . . . . ?
C22 C23 C24 C25 -56.85(18) . . . . ?
C23 C24 C25 C26 55.46(18) . . . . ?
C24 C25 C26 C21 -55.24(17) . . . . ?
C22 C21 C26 C25 57.07(16) . . . . ?
P1 C21 C26 C25 -172.11(11) . . . . ?
C38 N2 C27 N1 -173.09(14) . . . . ?
Si1 N2 C27 N1 -14.48(11) . . . . ?
C38 N2 C27 C28 3.3(2) . . . . ?
Si1 N2 C27 C28 161.90(13) . . . . ?
C38 N2 C27 Si1 -158.62(17) . . . . ?
C34 N1 C27 N2 162.38(14) . . . . ?
Si1 N1 C27 N2 14.68(11) . . . . ?
C34 N1 C27 C28 -14.1(2) . . . . ?
Si1 N1 C27 C28 -161.80(13) . . . . ?
C34 N1 C27 Si1 147.70(16) . . . . ?
N2 C27 C28 C33 -76.2(2) . . . . ?
N1 C27 C28 C33 99.53(18) . . . . ?
Si1 C27 C28 C33 18.0(5) . . . . ?
N2 C27 C28 C29 104.94(18) . . . . ?
N1 C27 C28 C29 -79.4(2) . . . . ?
Si1 C27 C28 C29 -160.9(4) . . . . ?
C33 C28 C29 C30 -0.6(2) . . . . ?
C27 C28 C29 C30 178.34(15) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C29 C28 C33 C32 0.9(2) . . . . ?
C27 C28 C33 C32 -178.03(15) . . . . ?
C27 N1 C34 C36 66.1(2) . . . . ?
Si1 N1 C34 C36 -157.76(14) . . . . ?
C27 N1 C34 C35 -175.91(14) . . . . ?
Si1 N1 C34 C35 -39.77(17) . . . . ?
C27 N1 C34 C37 -59.1(2) . . . . ?
Si1 N1 C34 C37 77.01(18) . . . . ?
C27 N2 C38 C40 -30.4(2) . . . . ?
Si1 N2 C38 C40 179.50(11) . . . . ?
C27 N2 C38 C39 -149.28(15) . . . . ?
Si1 N2 C38 C39 60.67(17) . . . . ?
C27 N2 C38 C41 92.61(18) . . . . ?
Si1 N2 C38 C41 -57.44(17) . . . . ?
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
-6.3806 0.1241 3.2325 0.0936 0.3876 -0.9171
0.1761 4.0628 -12.3413 0.2036 0.8520 0.4823
6.2765 -1.1632 -0.0426 -0.1448 -0.6022 0.7851
-5.7736 -0.0525 7.5858 -0.1646 0.1572 -0.9737
0.1412 -6.4011 1.1729 0.7171 -0.6794 -0.1556
-0.0562 6.4081 -1.2859 -0.7153 0.6778 0.1701
5.4340 -1.8414 -6.7385 0.3655 -0.3475 0.8635
-0.0587 1.8181 11.8337 -0.9068 -0.2689 -0.3246
-0.2087 -4.0550 12.3577 -0.2040 -0.8494 -0.4868
0.0589 -1.1544 -12.4796 0.8621 0.3581 0.3585
