#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:14:47 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300602 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/43/1574307.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_1574307
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         'C46 H72 N3 O2 P S Si'
_chemical_formula_sum            'C46 H72 N3 O2 P S Si'
_chemical_formula_weight         790.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-14
_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                 100.7750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.42850(10)
_cell_length_b                   27.55120(10)
_cell_length_c                   14.39760(10)
_cell_measurement_reflns_used    66367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5010
_cell_measurement_theta_min      3.2080
_cell_volume                     4453.43(5)
_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 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   -122.00 -34.00   0.50    0.90    --  -47.28 -18.00  37.00  176
  2  ω    -23.00  28.00   0.50    0.90    --  -47.28  18.00-153.00  102
  3  ω    -27.00  29.00   0.50    0.90    --   47.28 -18.00  37.00  112
  4  ω     34.00 122.00   0.50    0.90    --   47.28  18.00-153.00  176
  5  ω   -166.00 -79.00   0.50    3.60    --  -91.75 -18.00  37.00  174
  6  ω     93.00 178.00   0.50    3.60    --  105.91  18.00-153.00  170
  7  ω    -23.00  28.00   0.50    0.90    --  -47.28  19.00-120.00  102
  8  ω    -23.00  28.00   0.50    0.90    --  -47.28  19.00   0.00  102
  9  ω    -70.00  25.00   0.50    0.90    --  -47.28  77.00 150.00  190
 10  ω    -86.00 -13.00   0.50    0.90    --  -47.28 125.00-180.00  146
 11  ω    -40.00  26.00   0.50    0.90    --  -47.28  38.00 -90.00  132
 12  ω    -24.00  62.00   0.50    0.90    --   47.28 -57.00-180.00  172
 13  ω   -166.00 -78.00   0.50    3.60    --  -91.75 -15.00 120.00  176
 14  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 -90.00   56
 15  ω    -85.00 -19.00   0.50    3.60    --  -91.75 125.00 -60.00  132
 16  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 150.00   56
 17  ω    -48.00 -20.00   0.50    3.60    --  -91.75  45.00 120.00   56
 18  ω   -102.00 -19.00   0.50    3.60    --  -91.75  77.00 -30.00  166
 19  ω    -85.00 -19.00   0.50    3.60    --  -91.75 125.00  30.00  132
 20  ω    -68.00 -19.00   0.50    3.60    --  -91.75  61.00  60.00   98
 21  ω     93.00 178.00   0.50    3.60    --  105.91  45.00 -60.00  170
 22  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-150.00  146
 23  ω     34.00 112.00   0.50    3.60    --  105.91-125.00  60.00  156
 24  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00  30.00  146
 25  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-120.00  146
 26  ω     34.00 112.00   0.50    3.60    --  105.91-125.00 120.00  156
 27  ω     92.00 178.00   0.50    3.60    --  105.91  15.00 -60.00  172
 28  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 120.00  146
 29  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00   0.00  146
 30  ω     33.00 108.00   0.50    3.60    --  105.91 -77.00 120.00  150
 31  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 -30.00  146
 32  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00 -60.00  146
 33  ω     33.00  74.00   0.50    3.60    --  105.91 -61.00-150.00   82
 34  ω     33.00 108.00   0.50    3.60    --  105.91-110.00 142.35  150
 35  ω     93.00 178.00   0.50    3.60    --  105.91  30.00-150.00  170
 36  ω     33.00 106.00   0.50    3.60    --  105.91 -94.00-180.00  146
 37  ω     33.00  74.00   0.50    3.60    --  105.91 -61.00-120.00   82
 38  ω     93.00 178.00   0.50    3.60    --  105.91  45.00  60.00  170
 39  ω     35.00 122.00   0.50    0.90    --   47.28  19.00 -90.00  174
 40  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 -60.00  188
 41  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 120.00  188
 42  ω     25.00 119.00   0.50    0.90    --   47.28  77.00  90.00  188
 43  ω     25.00 119.00   0.50    0.90    --   47.28  77.00  30.00  188
 44  ω     25.00 119.00   0.50    0.90    --   47.28  77.00-180.00  188
 45  ω     25.00 119.00   0.50    0.90    --   47.28  77.00   0.00  188
 46  ω     25.00 119.00   0.50    0.90    --   47.28  77.00 -90.00  188
 47  ω     25.00 119.00   0.50    0.90    --   47.28  77.00-150.00  188
 48  ω   -163.00-102.00   0.50    3.60    --  -91.75 -75.00-141.94  122
 49  ω   -163.00 -73.00   0.50    3.60    --  -91.75 -66.00 -30.55  180
 50  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -76.00  49.21  188
 51  ω   -163.00 -70.00   0.50    3.60    --  -91.75 -74.00-106.87  186
 52  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00-180.00  188
 53  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00 130.81  188
 54  ω   -163.00 -71.00   0.50    3.60    --  -91.75 -71.00  11.90  184
 55  ω   -163.00 -71.00   0.50    3.60    --  -91.75 -72.00 -82.59  184
 56  ω   -163.00 -69.00   0.50    3.60    --  -91.75 -77.00  83.00  188
;
_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      0.1298649000
_diffrn_orient_matrix_UB_12      0.0069699000
_diffrn_orient_matrix_UB_13      -0.0126636000
_diffrn_orient_matrix_UB_21      -0.0371287000
_diffrn_orient_matrix_UB_22      -0.0111901000
_diffrn_orient_matrix_UB_23      -0.1062453000
_diffrn_orient_matrix_UB_31      -0.0242911000
_diffrn_orient_matrix_UB_32      0.0543489000
_diffrn_orient_matrix_UB_33      -0.0202069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            129827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         3.208
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_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            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.040
_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     497
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+2.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7604
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01812a2.cif
_cod_data_source_block           FK-494_auto_a
_cod_depositor_comments
'Adding full bibliography for 1574297--1574307.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574307
_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   0.780
_shelx_estimated_absorpt_t_max   0.941
_cell_oxdiff_length_a            11.42679(10)
_cell_oxdiff_length_b            27.5469(2)
_cell_oxdiff_length_c            14.40147(10)
_cell_oxdiff_angle_alpha         90.0224(6)
_cell_oxdiff_angle_beta          100.7647(7)
_cell_oxdiff_angle_gamma         89.9990(7)
_cell_oxdiff_volume              4453.42(6)
_cell_oxdiff_measurement_reflns_used 66367
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.859
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01cbb36508aa2f6ac2f37aeac8e77cfe4308538e22d
;
_diffrn_oxdiff_digest_hkl
;
01498c9b30c299acc679647718a92c253f3024
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C50 H50 N3 O2 Si1 P1 S1 '
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.23568(3) 0.66812(2) 0.19612(2) 0.01822(9) Uani 1 1 d . . . . .
P1 P 0.42169(3) 0.58382(2) 0.21623(2) 0.01960(9) Uani 1 1 d . . . . .
Si1 Si 0.42574(3) 0.66932(2) 0.36008(2) 0.01628(9) Uani 1 1 d . . . . .
O1 O 0.20710(9) 0.70555(3) 0.26089(7) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.51412(10) 0.72414(4) 0.33722(8) 0.0180(2) Uani 1 1 d . . . . .
C1 C 0.35322(12) 0.63697(5) 0.25617(9) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.25105(8) 0.68600(4) 0.10397(6) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.58335(10) 0.65437(4) 0.38925(8) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.36137(10) 0.67170(4) 0.45902(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.10674(12) 0.63033(5) 0.16968(9) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.06984(12) 0.60450(5) 0.24192(10) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.115419 0.605768 0.304222 0.027 Uiso 1 1 calc R U . . .
C4 C -0.03292(13) 0.57697(5) 0.22345(10) 0.0228(3) Uani 1 1 d . . . . .
H4 H -0.056850 0.559284 0.273375 0.027 Uiso 1 1 calc R U . . .
C5 C -0.10197(13) 0.57466(5) 0.13318(11) 0.0270(3) Uani 1 1 d . . . . .
C6 C -0.06516(14) 0.60155(6) 0.06199(11) 0.0331(4) Uani 1 1 d . . . . .
H6 H -0.112040 0.601076 0.000111 0.040 Uiso 1 1 calc R U . . .
C7 C 0.03860(13) 0.62908(6) 0.07931(10) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.062610 0.646909 0.029592 0.032 Uiso 1 1 calc R U . . .
C8 C -0.21240(15) 0.54355(7) 0.11417(12) 0.0381(4) Uani 1 1 d . . . . .
H8A H -0.247763 0.544966 0.046751 0.057 Uiso 1 1 calc R U . . .
H8B H -0.269938 0.555546 0.151377 0.057 Uiso 1 1 calc R U . . .
H8C H -0.191267 0.509902 0.132025 0.057 Uiso 1 1 calc R U . . .
C9 C 0.31060(13) 0.53386(5) 0.21195(9) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.233345 0.544552 0.172627 0.026 Uiso 1 1 calc R U . . .
C10 C 0.29129(13) 0.52287(5) 0.31251(10) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.367607 0.512403 0.351865 0.029 Uiso 1 1 calc R U . . .
H10B H 0.265172 0.552799 0.340762 0.029 Uiso 1 1 calc R U . . .
C11 C 0.19820(14) 0.48328(5) 0.31279(10) 0.0272(3) Uani 1 1 d . . . . .
H11A H 0.120290 0.494664 0.277513 0.033 Uiso 1 1 calc R U . . .
H11B H 0.189510 0.476475 0.378676 0.033 Uiso 1 1 calc R U . . .
C12 C 0.23394(15) 0.43675(5) 0.26744(11) 0.0300(3) Uani 1 1 d . . . . .
H12A H 0.306106 0.422939 0.307537 0.036 Uiso 1 1 calc R U . . .
H12B H 0.169063 0.412580 0.263243 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25883(15) 0.44685(5) 0.16857(11) 0.0299(3) Uani 1 1 d . . . . .
H13A H 0.183829 0.456559 0.126414 0.036 Uiso 1 1 calc R U . . .
H13B H 0.287738 0.416758 0.142806 0.036 Uiso 1 1 calc R U . . .
C14 C 0.35157(14) 0.48697(5) 0.16960(10) 0.0261(3) Uani 1 1 d . . . . .
H14A H 0.363384 0.493273 0.104285 0.031 Uiso 1 1 calc R U . . .
H14B H 0.428633 0.476341 0.207547 0.031 Uiso 1 1 calc R U . . .
C15 C 0.43314(13) 0.58798(5) 0.08870(10) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.481452 0.559056 0.077383 0.028 Uiso 1 1 calc R U . . .
C16 C 0.32058(13) 0.58506(5) 0.01150(10) 0.0247(3) Uani 1 1 d . . . . .
H16A H 0.272267 0.556697 0.023377 0.030 Uiso 1 1 calc R U . . .
H16B H 0.271948 0.614649 0.013452 0.030 Uiso 1 1 calc R U . . .
C17 C 0.35422(15) 0.58031(6) -0.08632(10) 0.0311(3) Uani 1 1 d . . . . .
H17A H 0.398157 0.549571 -0.089561 0.037 Uiso 1 1 calc R U . . .
H17B H 0.280878 0.579211 -0.135317 0.037 Uiso 1 1 calc R U . . .
C18 C 0.43138(16) 0.62287(6) -0.10601(11) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.383891 0.653118 -0.110672 0.041 Uiso 1 1 calc R U . . .
H18B H 0.456731 0.617703 -0.167361 0.041 Uiso 1 1 calc R U . . .
C19 C 0.54150(14) 0.62842(6) -0.02807(11) 0.0308(3) Uani 1 1 d . . . . .
H19A H 0.585304 0.658092 -0.039908 0.037 Uiso 1 1 calc R U . . .
H19B H 0.594929 0.600286 -0.029875 0.037 Uiso 1 1 calc R U . . .
C20 C 0.50846(13) 0.63170(5) 0.07036(10) 0.0262(3) Uani 1 1 d . . . . .
H20A H 0.582033 0.632868 0.119115 0.031 Uiso 1 1 calc R U . . .
H20B H 0.463216 0.661970 0.074994 0.031 Uiso 1 1 calc R U . . .
C21 C 0.61375(12) 0.69803(5) 0.36007(9) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.73798(12) 0.71241(5) 0.35536(9) 0.0194(3) Uani 1 1 d . . . . .
C23 C 0.78793(13) 0.69716(5) 0.27916(10) 0.0220(3) Uani 1 1 d . . . . .
H23 H 0.741000 0.679882 0.228361 0.026 Uiso 1 1 calc R U . . .
C24 C 0.90656(13) 0.70730(5) 0.27777(10) 0.0245(3) Uani 1 1 d . . . . .
H24 H 0.940881 0.696839 0.225968 0.029 Uiso 1 1 calc R U . . .
C25 C 0.97505(13) 0.73261(5) 0.35153(11) 0.0254(3) Uani 1 1 d . . . . .
H25 H 1.056228 0.739465 0.350385 0.031 Uiso 1 1 calc R U . . .
C26 C 0.92497(13) 0.74793(5) 0.42709(10) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.972248 0.765232 0.477671 0.030 Uiso 1 1 calc R U . . .
C27 C 0.80637(12) 0.73821(5) 0.42952(10) 0.0220(3) Uani 1 1 d . . . . .
H27 H 0.772185 0.749019 0.481157 0.026 Uiso 1 1 calc R U . . .
C28 C 0.49868(12) 0.77171(5) 0.28568(10) 0.0211(3) Uani 1 1 d . . . . .
C29 C 0.38375(13) 0.79489(5) 0.30440(11) 0.0268(3) Uani 1 1 d . . . . .
H29A H 0.365971 0.824023 0.265261 0.040 Uiso 1 1 calc R U . . .
H29B H 0.393597 0.803797 0.371306 0.040 Uiso 1 1 calc R U . . .
H29C H 0.318029 0.771691 0.288622 0.040 Uiso 1 1 calc R U . . .
C30 C 0.48982(14) 0.76232(5) 0.17979(10) 0.0270(3) Uani 1 1 d . . . . .
H30A H 0.420939 0.741498 0.156902 0.040 Uiso 1 1 calc R U . . .
H30B H 0.562562 0.746194 0.169073 0.040 Uiso 1 1 calc R U . . .
H30C H 0.480274 0.793259 0.145624 0.040 Uiso 1 1 calc R U . . .
C31 C 0.60124(13) 0.80710(5) 0.32006(11) 0.0255(3) Uani 1 1 d . . . . .
H31A H 0.672316 0.796578 0.296616 0.038 Uiso 1 1 calc R U . . .
H31B H 0.618443 0.807607 0.389342 0.038 Uiso 1 1 calc R U . . .
H31C H 0.578489 0.839732 0.296205 0.038 Uiso 1 1 calc R U . . .
C32 C 0.66283(12) 0.61499(5) 0.43692(10) 0.0212(3) Uani 1 1 d . . . . .
C33 C 0.75082(14) 0.63437(6) 0.52203(11) 0.0320(3) Uani 1 1 d . . . . .
H33A H 0.810323 0.654794 0.499993 0.048 Uiso 1 1 calc R U . . .
H33B H 0.790701 0.607091 0.558629 0.048 Uiso 1 1 calc R U . . .
H33C H 0.707850 0.653642 0.562020 0.048 Uiso 1 1 calc R U . . .
C34 C 0.73056(14) 0.59005(6) 0.36827(12) 0.0317(3) Uani 1 1 d . . . . .
H34A H 0.673988 0.578846 0.312679 0.048 Uiso 1 1 calc R U . . .
H34B H 0.774647 0.562215 0.399596 0.048 Uiso 1 1 calc R U . . .
H34C H 0.786487 0.613087 0.348507 0.048 Uiso 1 1 calc R U . . .
C35 C 0.58119(13) 0.57829(5) 0.47133(11) 0.0280(3) Uani 1 1 d . . . . .
H35A H 0.520733 0.567409 0.417899 0.042 Uiso 1 1 calc R U . . .
H35B H 0.542078 0.593440 0.519030 0.042 Uiso 1 1 calc R U . . .
H35C H 0.628142 0.550376 0.499241 0.042 Uiso 1 1 calc R U . . .
C36 C 0.24439(12) 0.64993(5) 0.45161(9) 0.0195(3) Uani 1 1 d . . . . .
H36 H 0.180013 0.666833 0.413993 0.023 Uiso 1 1 calc R U . . .
C37 C 0.21706(12) 0.60874(5) 0.49180(9) 0.0208(3) Uani 1 1 d . . . . .
C38 C 0.30165(13) 0.57313(5) 0.54868(10) 0.0234(3) Uani 1 1 d . . . . .
H38A H 0.382594 0.587384 0.561537 0.028 Uiso 1 1 calc R U . . .
H38B H 0.304589 0.543310 0.510831 0.028 Uiso 1 1 calc R U . . .
C39 C 0.26582(13) 0.55946(6) 0.64319(10) 0.0273(3) Uani 1 1 d . . . . .
H39A H 0.317348 0.532686 0.672930 0.033 Uiso 1 1 calc R U . . .
H39B H 0.278704 0.587722 0.686362 0.033 Uiso 1 1 calc R U . . .
C40 C 0.13594(14) 0.54376(6) 0.62983(11) 0.0302(3) Uani 1 1 d . . . . .
H40A H 0.125104 0.512942 0.593873 0.036 Uiso 1 1 calc R U . . .
H40B H 0.114357 0.537993 0.692372 0.036 Uiso 1 1 calc R U . . .
C41 C 0.05430(14) 0.58242(6) 0.57695(11) 0.0308(3) Uani 1 1 d . . . . .
H41A H 0.060247 0.612409 0.615420 0.037 Uiso 1 1 calc R U . . .
H41B H -0.029208 0.570960 0.567133 0.037 Uiso 1 1 calc R U . . .
C42 C 0.08783(12) 0.59370(6) 0.48095(10) 0.0253(3) Uani 1 1 d . . . . .
H42A H 0.073671 0.564588 0.440070 0.030 Uiso 1 1 calc R U . . .
H42B H 0.036334 0.620130 0.449709 0.030 Uiso 1 1 calc R U . . .
C43 C 0.38507(12) 0.70777(5) 0.54063(9) 0.0214(3) Uani 1 1 d . . . . .
C44 C 0.28485(14) 0.74562(6) 0.52815(11) 0.0279(3) Uani 1 1 d . . . . .
H44A H 0.275189 0.759884 0.464822 0.042 Uiso 1 1 calc R U . . .
H44B H 0.305061 0.771185 0.575767 0.042 Uiso 1 1 calc R U . . .
H44C H 0.210284 0.729949 0.535886 0.042 Uiso 1 1 calc R U . . .
C45 C 0.50453(13) 0.73351(5) 0.54675(10) 0.0253(3) Uani 1 1 d . . . . .
H45A H 0.567175 0.709407 0.545133 0.038 Uiso 1 1 calc R U . . .
H45B H 0.522804 0.751906 0.605957 0.038 Uiso 1 1 calc R U . . .
H45C H 0.500321 0.755749 0.493106 0.038 Uiso 1 1 calc R U . . .
C46 C 0.38922(15) 0.68078(6) 0.63430(10) 0.0297(3) Uani 1 1 d . . . . .
H46A H 0.312844 0.664502 0.633708 0.045 Uiso 1 1 calc R U . . .
H46B H 0.404290 0.703997 0.686751 0.045 Uiso 1 1 calc R U . . .
H46C H 0.453188 0.656590 0.642322 0.045 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 -18 0 0.0275
0 -8 8 0.0382
-1 18 0 0.0162
1 -2 -9 0.1036
0 18 0 0.0078
0 -18 0 0.0280
-5 0 -6 0.0967
6 -6 3 0.0245
3 17 0 0.0102
-7 -4 -2 0.0959
4 2 -9 0.0985
-3 -7 8 0.0542
-4 -14 3 0.0452
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 114.85(6) . . ?
O2 S1 C1 114.73(6) . . ?
O1 S1 C1 106.37(6) . . ?
O2 S1 C2 103.79(6) . . ?
O1 S1 C2 105.80(6) . . ?
C1 S1 C2 110.99(6) . . ?
C1 P1 C9 106.03(6) . . ?
C1 P1 C15 112.19(6) . . ?
C9 P1 C15 100.67(6) . . ?
N3 Si1 C1 120.23(6) . . ?
N3 Si1 N2 112.04(5) . . ?
C1 Si1 N2 111.16(6) . . ?
N3 Si1 N1 116.16(5) . . ?
C1 Si1 N1 115.48(6) . . ?
N2 Si1 N1 71.40(5) . . ?
N3 Si1 C21 122.20(5) . . ?
C1 Si1 C21 117.14(5) . . ?
N2 Si1 C21 35.84(5) . . ?
N1 Si1 C21 35.65(5) . . ?
C21 N1 C28 127.49(11) . . ?
C21 N1 Si1 89.17(8) . . ?
C28 N1 Si1 140.46(9) . . ?
S1 C1 P1 126.86(8) . . ?
S1 C1 Si1 111.79(7) . . ?
P1 C1 Si1 120.39(7) . . ?
C21 N2 C32 128.56(11) . . ?
C21 N2 Si1 91.59(8) . . ?
C32 N2 Si1 139.47(9) . . ?
C36 N3 C43 110.78(10) . . ?
C36 N3 Si1 116.98(8) . . ?
C43 N3 Si1 128.36(9) . . ?
C7 C2 C3 119.61(13) . . ?
C7 C2 S1 120.71(11) . . ?
C3 C2 S1 119.53(10) . . ?
C4 C3 C2 120.21(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.25(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.85(13) . . ?
C4 C5 C8 120.36(14) . . ?
C6 C5 C8 121.79(14) . . ?
C7 C6 C5 121.55(14) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 119.51(13) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
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 . . ?
C10 C9 C14 108.43(11) . . ?
C10 C9 P1 109.36(9) . . ?
C14 C9 P1 112.15(10) . . ?
C10 C9 H9 109.0 . . ?
C14 C9 H9 109.0 . . ?
P1 C9 H9 109.0 . . ?
C11 C10 C9 111.55(11) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.89(12) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 110.86(12) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.83(12) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C9 110.43(12) . . ?
C13 C14 H14A 109.6 . . ?
C9 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C9 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 109.74(12) . . ?
C20 C15 P1 111.25(10) . . ?
C16 C15 P1 120.30(10) . . ?
C20 C15 H15 104.7 . . ?
C16 C15 H15 104.7 . . ?
P1 C15 H15 104.7 . . ?
C17 C16 C15 110.43(12) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.98(12) . . ?
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 111.44(13) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.87(13) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 110.83(12) . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N1 C21 N2 107.55(11) . . ?
N1 C21 C22 128.51(12) . . ?
N2 C21 C22 123.94(12) . . ?
N1 C21 Si1 55.17(7) . . ?
N2 C21 Si1 52.57(7) . . ?
C22 C21 Si1 174.60(10) . . ?
C23 C22 C27 120.22(13) . . ?
C23 C22 C21 119.39(12) . . ?
C27 C22 C21 120.25(12) . . ?
C24 C23 C22 119.73(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.27(13) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.89(13) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.61(14) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.28(13) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N1 C28 C29 107.64(11) . . ?
N1 C28 C30 108.94(11) . . ?
C29 C28 C30 110.30(12) . . ?
N1 C28 C31 112.56(11) . . ?
C29 C28 C31 107.91(12) . . ?
C30 C28 C31 109.46(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C35 105.95(11) . . ?
N2 C32 C34 111.52(11) . . ?
C35 C32 C34 109.13(12) . . ?
N2 C32 C33 111.49(11) . . ?
C35 C32 C33 108.84(12) . . ?
C34 C32 C33 109.80(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N3 127.27(12) . . ?
C37 C36 H36 116.4 . . ?
N3 C36 H36 116.4 . . ?
C36 C37 C38 127.56(13) . . ?
C36 C37 C42 119.35(13) . . ?
C38 C37 C42 113.09(12) . . ?
C37 C38 C39 112.95(11) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 111.83(12) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 110.85(12) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 111.06(12) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C41 111.46(12) . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N3 C43 C45 112.06(11) . . ?
N3 C43 C46 109.49(11) . . ?
C45 C43 C46 107.12(12) . . ?
N3 C43 C44 109.37(11) . . ?
C45 C43 C44 109.34(12) . . ?
C46 C43 C44 109.41(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 1.4563(9) . ?
S1 O1 1.4676(10) . ?
S1 C1 1.6895(14) . ?
S1 C2 1.7863(14) . ?
P1 C1 1.8042(13) . ?
P1 C9 1.8657(14) . ?
P1 C15 1.8685(14) . ?
Si1 N3 1.7222(11) . ?
Si1 C1 1.8046(13) . ?
Si1 N2 1.8188(11) . ?
Si1 N1 1.8797(11) . ?
Si1 C21 2.2897(14) . ?
N1 C21 1.3348(17) . ?
N1 C28 1.5004(17) . ?
N2 C21 1.3413(17) . ?
N2 C32 1.4966(17) . ?
N3 C36 1.4509(17) . ?
N3 C43 1.5241(17) . ?
C2 C7 1.386(2) . ?
C2 C3 1.3893(19) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C8 1.508(2) . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5349(18) . ?
C9 C14 1.5385(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.524(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.532(2) . ?
C15 C16 1.537(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.5333(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5360(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.4877(18) . ?
C22 C23 1.3928(19) . ?
C22 C27 1.394(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.5290(19) . ?
C28 C30 1.5309(19) . ?
C28 C31 1.5338(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C35 1.5202(19) . ?
C32 C34 1.528(2) . ?
C32 C33 1.529(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.337(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.5072(19) . ?
C37 C42 1.5137(19) . ?
C38 C39 1.5392(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.5263(19) . ?
C43 C46 1.5330(19) . ?
C43 C44 1.534(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N3 Si1 N1 C21 109.50(8) . . . . ?
C1 Si1 N1 C21 -101.68(9) . . . . ?
N2 Si1 N1 C21 3.48(7) . . . . ?
N3 Si1 N1 C28 -90.70(14) . . . . ?
C1 Si1 N1 C28 58.12(15) . . . . ?
N2 Si1 N1 C28 163.28(15) . . . . ?
C21 Si1 N1 C28 159.80(18) . . . . ?
O2 S1 C1 P1 -56.59(11) . . . . ?
O1 S1 C1 P1 175.27(8) . . . . ?
C2 S1 C1 P1 60.64(11) . . . . ?
O2 S1 C1 Si1 112.14(7) . . . . ?
O1 S1 C1 Si1 -15.99(9) . . . . ?
C2 S1 C1 Si1 -130.62(7) . . . . ?
C9 P1 C1 S1 -68.74(10) . . . . ?
C15 P1 C1 S1 40.24(11) . . . . ?
C9 P1 C1 Si1 123.39(8) . . . . ?
C15 P1 C1 Si1 -127.63(8) . . . . ?
N3 Si1 C1 S1 75.22(9) . . . . ?
N2 Si1 C1 S1 -151.03(6) . . . . ?
N1 Si1 C1 S1 -72.24(8) . . . . ?
C21 Si1 C1 S1 -112.14(7) . . . . ?
N3 Si1 C1 P1 -115.22(8) . . . . ?
N2 Si1 C1 P1 18.53(10) . . . . ?
N1 Si1 C1 P1 97.32(8) . . . . ?
C21 Si1 C1 P1 57.42(10) . . . . ?
N3 Si1 N2 C21 -114.91(8) . . . . ?
C1 Si1 N2 C21 107.42(8) . . . . ?
N1 Si1 N2 C21 -3.47(7) . . . . ?
N3 Si1 N2 C32 57.85(15) . . . . ?
C1 Si1 N2 C32 -79.82(14) . . . . ?
N1 Si1 N2 C32 169.29(15) . . . . ?
C21 Si1 N2 C32 172.76(18) . . . . ?
C1 Si1 N3 C36 -4.45(12) . . . . ?
N2 Si1 N3 C36 -137.84(9) . . . . ?
N1 Si1 N3 C36 142.80(9) . . . . ?
C21 Si1 N3 C36 -176.71(9) . . . . ?
C1 Si1 N3 C43 -160.03(11) . . . . ?
N2 Si1 N3 C43 66.59(12) . . . . ?
N1 Si1 N3 C43 -12.78(13) . . . . ?
C21 Si1 N3 C43 27.71(13) . . . . ?
O2 S1 C2 C7 -8.37(13) . . . . ?
O1 S1 C2 C7 112.91(12) . . . . ?
C1 S1 C2 C7 -132.11(12) . . . . ?
O2 S1 C2 C3 176.09(11) . . . . ?
O1 S1 C2 C3 -62.64(12) . . . . ?
C1 S1 C2 C3 52.34(13) . . . . ?
C7 C2 C3 C4 1.3(2) . . . . ?
S1 C2 C3 C4 176.86(11) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C8 178.70(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C8 C5 C6 C7 -178.12(16) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
S1 C2 C7 C6 -176.24(12) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C1 P1 C9 C10 -65.26(11) . . . . ?
C15 P1 C9 C10 177.73(10) . . . . ?
C1 P1 C9 C14 174.41(10) . . . . ?
C15 P1 C9 C14 57.41(11) . . . . ?
C14 C9 C10 C11 -59.21(16) . . . . ?
P1 C9 C10 C11 178.23(10) . . . . ?
C9 C10 C11 C12 57.62(16) . . . . ?
C10 C11 C12 C13 -54.14(17) . . . . ?
C11 C12 C13 C14 54.59(18) . . . . ?
C12 C13 C14 C9 -57.34(17) . . . . ?
C10 C9 C14 C13 58.43(15) . . . . ?
P1 C9 C14 C13 179.28(10) . . . . ?
C1 P1 C15 C20 60.19(12) . . . . ?
C9 P1 C15 C20 172.55(10) . . . . ?
C1 P1 C15 C16 -70.12(13) . . . . ?
C9 P1 C15 C16 42.24(12) . . . . ?
C20 C15 C16 C17 58.98(15) . . . . ?
P1 C15 C16 C17 -170.05(10) . . . . ?
C15 C16 C17 C18 -57.85(17) . . . . ?
C16 C17 C18 C19 54.86(18) . . . . ?
C17 C18 C19 C20 -53.59(18) . . . . ?
C16 C15 C20 C19 -57.43(16) . . . . ?
P1 C15 C20 C19 166.96(10) . . . . ?
C18 C19 C20 C15 55.09(17) . . . . ?
C28 N1 C21 N2 -168.61(12) . . . . ?
Si1 N1 C21 N2 -4.70(10) . . . . ?
C28 N1 C21 C22 11.2(2) . . . . ?
Si1 N1 C21 C22 175.07(12) . . . . ?
C28 N1 C21 Si1 -163.92(14) . . . . ?
C32 N2 C21 N1 -169.13(12) . . . . ?
Si1 N2 C21 N1 4.85(10) . . . . ?
C32 N2 C21 C22 11.1(2) . . . . ?
Si1 N2 C21 C22 -174.93(11) . . . . ?
C32 N2 C21 Si1 -173.99(15) . . . . ?
N1 C21 C22 C23 -100.06(17) . . . . ?
N2 C21 C22 C23 79.67(17) . . . . ?
N1 C21 C22 C27 84.10(18) . . . . ?
N2 C21 C22 C27 -96.16(16) . . . . ?
C27 C22 C23 C24 0.7(2) . . . . ?
C21 C22 C23 C24 -175.17(12) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 C22 0.6(2) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C21 C22 C27 C26 174.96(12) . . . . ?
C21 N1 C28 C29 -161.81(13) . . . . ?
Si1 N1 C28 C29 43.98(18) . . . . ?
C21 N1 C28 C30 78.58(16) . . . . ?
Si1 N1 C28 C30 -75.63(16) . . . . ?
C21 N1 C28 C31 -43.03(18) . . . . ?
Si1 N1 C28 C31 162.77(11) . . . . ?
C21 N2 C32 C35 168.99(13) . . . . ?
Si1 N2 C32 C35 -1.74(19) . . . . ?
C21 N2 C32 C34 -72.39(17) . . . . ?
Si1 N2 C32 C34 116.88(14) . . . . ?
C21 N2 C32 C33 50.73(18) . . . . ?
Si1 N2 C32 C33 -119.99(14) . . . . ?
C43 N3 C36 C37 -92.09(16) . . . . ?
Si1 N3 C36 C37 108.19(14) . . . . ?
N3 C36 C37 C38 -4.7(2) . . . . ?
N3 C36 C37 C42 175.88(12) . . . . ?
C36 C37 C38 C39 130.58(15) . . . . ?
C42 C37 C38 C39 -50.01(16) . . . . ?
C37 C38 C39 C40 50.86(17) . . . . ?
C38 C39 C40 C41 -54.32(17) . . . . ?
C39 C40 C41 C42 57.13(18) . . . . ?
C36 C37 C42 C41 -128.11(14) . . . . ?
C38 C37 C42 C41 52.42(16) . . . . ?
C40 C41 C42 C37 -55.95(17) . . . . ?
C36 N3 C43 C45 -176.66(11) . . . . ?
Si1 N3 C43 C45 -19.87(17) . . . . ?
C36 N3 C43 C46 64.63(14) . . . . ?
Si1 N3 C43 C46 -138.58(11) . . . . ?
C36 N3 C43 C44 -55.25(14) . . . . ?
Si1 N3 C43 C44 101.54(13) . . . . ?
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
1.2060 -17.6108 0.2676 0.0305 0.1239 -0.9918
-0.1785 -8.2273 8.1945 -0.1843 -0.7719 -0.6084
-1.2393 17.6252 0.0830 -0.0391 -0.1600 0.9863
0.9929 -2.0048 -9.2759 0.2324 0.9711 0.0544
0.0478 17.8803 -0.0826 0.1319 -0.1931 0.9723
-0.0086 -17.8794 0.1302 -0.1274 0.1866 -0.9741
-4.8153 -0.1945 -5.8510 -0.5526 0.8026 0.2246
6.1548 -6.0050 2.6457 0.7239 -0.4424 -0.5293
2.7003 16.6074 0.0020 0.4664 -0.2863 0.8370
-6.5608 -4.0904 -2.1885 -0.8528 0.5219 -0.0187
3.6419 1.8554 -8.8012 0.5973 0.7791 0.1902
-2.9370 -6.9707 8.3282 -0.5355 -0.6978 -0.4758
-4.2351 -13.8739 3.4639 -0.6906 -0.0555 -0.7211
