#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:24:08 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133153.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_7133153
loop_
_publ_author_name
'Zhou, Pengfei'
'Liang, Xinyao'
'Xu, Zekun'
'Chen, Honggu'
'Wei, Zongwu'
'Liang, Taoyuan'
'Jiang, Jun'
'Zhang, Zhuan'
_publ_section_title
;
 Regiodivergent C-H alkynylation of 2-arylthiazoles switched by
 RuII and PdII catalysis.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6679
_journal_page_last               6682
_journal_paper_doi               10.1039/d4cc02254h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C22 H29 N O S Si'
_chemical_formula_sum            'C22 H29 N O S Si'
_chemical_formula_weight         383.61
_chemical_name_systematic        xzk
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.490(7)
_cell_angle_beta                 90.974(6)
_cell_angle_gamma                91.921(7)
_cell_formula_units_Z            4
_cell_length_a                   8.7980(7)
_cell_length_b                   12.4654(13)
_cell_length_c                   21.0908(14)
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.8510
_cell_volume                     2237.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_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    -19.00  53.00   1.00    3.00    --   17.04 -99.00-150.00   72
  2  ω     41.00  68.00   1.00    3.00    --   17.04 178.00 -30.00   27
  3  ω    -51.00  36.00   1.00    3.00    --   17.04 -57.00 -30.00   87
  4  ω    -21.00  86.00   1.00    3.00    --   17.04  19.00 150.00  107
  5  ω    -37.00   9.00   1.00    3.00    --  -17.59 -77.00-120.00   46
  6  ω    -23.00  11.00   1.00    3.00    --  -17.59 -77.00   0.00   34
  7  ω    -38.00   0.00   1.00    3.00    --  -17.59 -77.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341764000
_diffrn_orient_matrix_UB_12      0.0510855000
_diffrn_orient_matrix_UB_13      0.0009282000
_diffrn_orient_matrix_UB_21      0.0338978000
_diffrn_orient_matrix_UB_22      0.0231619000
_diffrn_orient_matrix_UB_23      0.0314159000
_diffrn_orient_matrix_UB_31      0.0647642000
_diffrn_orient_matrix_UB_32      0.0176940000
_diffrn_orient_matrix_UB_33      -0.0148179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3851
_reflns_number_total             9131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02254h2.cif
_cod_data_source_block           exp_14226_auto
_cod_depositor_comments
'Adding full bibliography for 7133152--7133153.cif.'
_cod_database_code               7133153
_shelx_shelxl_version_number     2018/3
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C1, O1, C24, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C39(H39), C42(H42), C36(H36), C20(H20), C17(H17), C14(H14)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C28(H28), C27(H27), C26(H26), C5(H5), C4(H4), C7(H7),
 C10(H10), C8(H8)
3.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C23(H23a,H23b,H23c), C41(H41a,H41b,H41c), C43(H43a,H43b,
 H43c), C44(H44a,H44b,H44c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C1(H1a,
 H1b,H1c), C22(H22a,H22b,H22c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c),
 C19(H19a,H19b,H19c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.791
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
S2 S 0.45327(9) 0.81616(8) 0.37308(3) 0.0621(3) Uani 1 1 d . . . . .
Si2 Si 0.78103(11) 0.57280(9) 0.16087(4) 0.0703(3) Uani 1 1 d . . . . .
O1 O -0.0091(4) 1.1436(3) 0.63036(14) 0.1294(13) Uani 1 1 d . U . . .
N2 N 0.5686(3) 0.7514(2) 0.46857(12) 0.0651(7) Uani 1 1 d . . . . .
C30 C 0.3662(3) 0.8818(3) 0.50361(13) 0.0519(8) Uani 1 1 d . . . . .
C31 C 0.4646(3) 0.8152(3) 0.45471(12) 0.0505(7) Uani 1 1 d . . . . .
C35 C 0.7045(4) 0.6424(3) 0.24024(15) 0.0728(10) Uani 1 1 d . . . . .
C33 C 0.5989(3) 0.7253(3) 0.35738(14) 0.0592(8) Uani 1 1 d . . . . .
C29 C 0.3638(4) 0.8643(3) 0.56604(13) 0.0607(8) Uani 1 1 d . . . . .
H29 H 0.422828 0.810455 0.576708 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6430(4) 0.7009(3) 0.41331(15) 0.0686(9) Uani 1 1 d . . . . .
H32 H 0.720212 0.652147 0.414383 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2716(4) 0.9286(3) 0.61233(15) 0.0721(10) Uani 1 1 d . . . . .
H28 H 0.270849 0.917755 0.654383 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1807(4) 1.0086(3) 0.59764(15) 0.0652(10) Uani 1 1 d . . . . .
C27 C 0.2758(3) 0.9621(3) 0.48929(14) 0.0632(9) Uani 1 1 d . . . . .
H27 H 0.276828 0.974187 0.447533 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6561(4) 0.6828(3) 0.29333(15) 0.0676(10) Uani 1 1 d . . . . .
C26 C 0.1841(3) 1.0246(3) 0.53595(15) 0.0696(10) Uani 1 1 d . . . . .
H26 H 0.124316 1.077902 0.525230 0.084 Uiso 1 1 calc R U . . .
C24 C 0.0795(5) 1.0760(4) 0.64736(19) 0.0869(12) Uani 1 1 d . U . . .
C39 C 0.9802(4) 0.6313(4) 0.15686(17) 0.1053(14) Uani 1 1 d . . . . .
H39 H 0.968211 0.710831 0.161666 0.126 Uiso 1 1 calc R U . . .
C40 C 1.0866(5) 0.6250(5) 0.2120(2) 0.143(2) Uani 1 1 d . . . . .
H40A H 1.038855 0.653781 0.253035 0.215 Uiso 1 1 calc R U . . .
H40B H 1.178226 0.668078 0.210137 0.215 Uiso 1 1 calc R U . . .
H40C H 1.110915 0.549181 0.208103 0.215 Uiso 1 1 calc R U . . .
C42 C 0.7640(6) 0.4205(4) 0.15649(19) 0.1187(16) Uani 1 1 d . . . . .
H42 H 0.655311 0.407470 0.162504 0.142 Uiso 1 1 calc R U . . .
C23 C 0.0871(5) 1.0644(4) 0.71398(17) 0.1116(15) Uani 1 1 d . U . . .
H23A H 0.187068 1.087010 0.732474 0.167 Uiso 1 1 calc R U . . .
H23B H 0.065956 0.988364 0.713981 0.167 Uiso 1 1 calc R U . . .
H23C H 0.013360 1.110192 0.739642 0.167 Uiso 1 1 calc R U . . .
C36 C 0.6568(5) 0.6064(5) 0.09639(18) 0.1208(18) Uani 1 1 d . . . . .
H36 H 0.695391 0.566781 0.053950 0.145 Uiso 1 1 calc R U . . .
C41 C 1.0514(5) 0.5900(5) 0.0899(2) 0.150(2) Uani 1 1 d . . . . .
H41A H 1.070129 0.512455 0.082537 0.226 Uiso 1 1 calc R U . . .
H41B H 1.145638 0.630511 0.088899 0.226 Uiso 1 1 calc R U . . .
H41C H 0.983041 0.601009 0.056362 0.226 Uiso 1 1 calc R U . . .
C43 C 0.8402(7) 0.3860(5) 0.2131(2) 0.153(2) Uani 1 1 d . . . . .
H43A H 0.947456 0.403405 0.213891 0.230 Uiso 1 1 calc R U . . .
H43B H 0.823605 0.307671 0.207583 0.230 Uiso 1 1 calc R U . . .
H43C H 0.797717 0.425189 0.253576 0.230 Uiso 1 1 calc R U . . .
C44 C 0.7938(7) 0.3430(4) 0.0902(2) 0.160(2) Uani 1 1 d . . . . .
H44A H 0.738500 0.366109 0.056614 0.241 Uiso 1 1 calc R U . . .
H44B H 0.761142 0.268708 0.090205 0.241 Uiso 1 1 calc R U . . .
H44C H 0.900688 0.345098 0.081875 0.241 Uiso 1 1 calc R U . . .
C37 C 0.6686(8) 0.7296(6) 0.0990(3) 0.185(3) Uani 1 1 d . . . . .
H37A H 0.631261 0.771315 0.139974 0.278 Uiso 1 1 calc R U . . .
H37B H 0.609098 0.743711 0.063615 0.278 Uiso 1 1 calc R U . . .
H37C H 0.773070 0.751351 0.095094 0.278 Uiso 1 1 calc R U . . .
C38 C 0.4922(5) 0.5631(7) 0.0996(3) 0.201(4) Uani 1 1 d . . . . .
H38A H 0.490444 0.484120 0.093454 0.302 Uiso 1 1 calc R U . . .
H38B H 0.431192 0.581081 0.065797 0.302 Uiso 1 1 calc R U . . .
H38C H 0.452025 0.597124 0.141606 0.302 Uiso 1 1 calc R U . . .
S1 S 1.05523(9) 0.67865(7) 0.62672(3) 0.0624(3) Uani 1 1 d . . . . .
N1 N 0.9321(3) 0.7461(2) 0.53362(12) 0.0677(8) Uani 1 1 d . . . . .
C6 C 1.1342(3) 0.6180(3) 0.49508(13) 0.0528(8) Uani 1 1 d . . . . .
C9 C 1.0386(3) 0.6822(3) 0.54582(12) 0.0499(7) Uani 1 1 d . . . . .
C13 C 0.8098(4) 0.8477(3) 0.76325(16) 0.0767(11) Uani 1 1 d . . . . .
C11 C 0.9086(3) 0.7684(3) 0.64455(14) 0.0586(8) Uani 1 1 d . . . . .
C5 C 1.1300(4) 0.6348(3) 0.43266(14) 0.0651(9) Uani 1 1 d . . . . .
H5 H 1.067416 0.687444 0.422891 0.078 Uiso 1 1 calc R U . . .
O2 O 1.5086(4) 0.3628(3) 0.36180(16) 0.1405(14) Uani 1 1 d . . . . .
C4 C 1.2200(4) 0.5724(3) 0.38472(14) 0.0708(10) Uani 1 1 d . . . . .
H4 H 1.216201 0.583391 0.342718 0.085 Uiso 1 1 calc R U . . .
C7 C 1.2297(4) 0.5387(3) 0.50803(14) 0.0656(9) Uani 1 1 d . . . . .
H7 H 1.233060 0.526314 0.549723 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8566(4) 0.8092(3) 0.70987(15) 0.0681(10) Uani 1 1 d . . . . .
C10 C 0.8609(4) 0.7944(3) 0.58988(15) 0.0681(9) Uani 1 1 d . . . . .
H10 H 0.782843 0.843036 0.590255 0.082 Uiso 1 1 calc R U . . .
C3 C 1.3156(4) 0.4940(3) 0.39813(15) 0.0641(9) Uani 1 1 d . . . . .
C8 C 1.3192(4) 0.4783(3) 0.46006(16) 0.0716(10) Uani 1 1 d . . . . .
H8 H 1.382900 0.426217 0.469864 0.086 Uiso 1 1 calc R U . . .
C2 C 1.4130(5) 0.4275(4) 0.3461(2) 0.0923(13) Uani 1 1 d . U . . .
C1 C 1.3951(5) 0.4386(4) 0.27965(17) 0.1066(15) Uani 1 1 d . U . . .
H1A H 1.459362 0.387816 0.251399 0.160 Uiso 1 1 calc R U . . .
H1B H 1.423214 0.513076 0.278354 0.160 Uiso 1 1 calc R U . . .
H1C H 1.290971 0.422186 0.265159 0.160 Uiso 1 1 calc R U . . .
C20 C 0.5606(6) 0.9953(4) 0.8192(2) 0.1229(18) Uani 1 1 d . . . . .
H20 H 0.523280 1.041347 0.860286 0.147 Uiso 1 1 calc R U . . .
C22 C 0.4311(6) 0.9109(7) 0.7888(3) 0.179(3) Uani 1 1 d . . . . .
H22A H 0.347187 0.949255 0.776366 0.268 Uiso 1 1 calc R U . . .
H22B H 0.398403 0.871610 0.820204 0.268 Uiso 1 1 calc R U . . .
H22C H 0.466963 0.859212 0.750732 0.268 Uiso 1 1 calc R U . . .
C21 C 0.6023(7) 1.0727(5) 0.7763(3) 0.181(3) Uani 1 1 d . . . . .
H21A H 0.641641 1.030639 0.735872 0.272 Uiso 1 1 calc R U . . .
H21B H 0.678143 1.126799 0.798628 0.272 Uiso 1 1 calc R U . . .
H21C H 0.513359 1.109616 0.767401 0.272 Uiso 1 1 calc R U . . .
C17 C 0.6654(5) 0.8168(4) 0.88617(19) 0.1182(16) Uani 1 1 d . . . . .
H17 H 0.588106 0.770390 0.856850 0.142 Uiso 1 1 calc R U . . .
C18 C 0.7754(7) 0.7402(5) 0.8968(3) 0.158(2) Uani 1 1 d . . . . .
H18A H 0.851168 0.778792 0.928342 0.238 Uiso 1 1 calc R U . . .
H18B H 0.822962 0.707574 0.856266 0.238 Uiso 1 1 calc R U . . .
H18C H 0.725528 0.683031 0.912943 0.238 Uiso 1 1 calc R U . . .
C19 C 0.5800(6) 0.8677(5) 0.94863(19) 0.156(2) Uani 1 1 d . . . . .
H19A H 0.539325 0.809647 0.966662 0.234 Uiso 1 1 calc R U . . .
H19B H 0.498334 0.910190 0.938279 0.234 Uiso 1 1 calc R U . . .
H19C H 0.648701 0.915223 0.980057 0.234 Uiso 1 1 calc R U . . .
C14 C 0.8845(6) 1.0242(5) 0.8831(2) 0.144(2) Uani 1 1 d . . . . .
H14 H 0.896553 1.069374 0.851436 0.173 Uiso 1 1 calc R U . . .
C15 C 1.0374(6) 0.9847(6) 0.8850(3) 0.166(2) Uani 1 1 d . . . . .
H15A H 1.108263 1.046917 0.898492 0.248 Uiso 1 1 calc R U . . .
H15B H 1.062377 0.941745 0.842284 0.248 Uiso 1 1 calc R U . . .
H15C H 1.042721 0.939421 0.915671 0.248 Uiso 1 1 calc R U . . .
C16 C 0.8370(7) 1.1109(5) 0.9424(2) 0.177(3) Uani 1 1 d . . . . .
H16A H 0.806938 1.075617 0.976081 0.266 Uiso 1 1 calc R U . . .
H16B H 0.753040 1.149794 0.930603 0.266 Uiso 1 1 calc R U . . .
H16C H 0.920893 1.162420 0.958375 0.266 Uiso 1 1 calc R U . . .
Si1 Si 0.73024(12) 0.92281(10) 0.84108(4) 0.0777(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 S2 C31 89.51(15) . . ?
C35 Si2 C39 107.87(16) . . ?
C35 Si2 C42 105.50(17) . . ?
C35 Si2 C36 107.03(18) . . ?
C42 Si2 C39 115.9(2) . . ?
C36 Si2 C39 109.9(2) . . ?
C36 Si2 C42 110.3(2) . . ?
C31 N2 C32 110.5(3) . . ?
C29 C30 C31 119.1(3) . . ?
C27 C30 C31 121.8(3) . . ?
C27 C30 C29 119.0(3) . . ?
N2 C31 S2 114.1(2) . . ?
N2 C31 C30 123.8(3) . . ?
C30 C31 S2 122.1(2) . . ?
C34 C35 Si2 176.4(4) . . ?
C32 C33 S2 109.3(2) . . ?
C32 C33 C34 127.6(3) . . ?
C34 C33 S2 123.0(3) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
N2 C32 H32 121.7 . . ?
C33 C32 N2 116.6(3) . . ?
C33 C32 H32 121.7 . . ?
C29 C28 H28 119.0 . . ?
C25 C28 C29 122.0(3) . . ?
C25 C28 H28 119.0 . . ?
C28 C25 C24 121.7(4) . . ?
C26 C25 C28 118.5(3) . . ?
C26 C25 C24 119.9(4) . . ?
C30 C27 H27 119.4 . . ?
C26 C27 C30 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C35 C34 C33 176.9(4) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O1 C24 C25 119.3(4) . . ?
O1 C24 C23 121.8(4) . . ?
C23 C24 C25 118.9(4) . . ?
Si2 C39 H39 104.8 . . ?
C40 C39 Si2 115.5(3) . . ?
C40 C39 H39 104.8 . . ?
C40 C39 C41 112.1(4) . . ?
C41 C39 Si2 113.4(3) . . ?
C41 C39 H39 104.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C42 H42 103.6 . . ?
C43 C42 Si2 115.0(3) . . ?
C43 C42 H42 103.6 . . ?
C43 C42 C44 113.0(4) . . ?
C44 C42 Si2 115.9(3) . . ?
C44 C42 H42 103.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C36 H36 107.0 . . ?
C37 C36 Si2 111.2(4) . . ?
C37 C36 H36 107.0 . . ?
C37 C36 C38 113.0(5) . . ?
C38 C36 Si2 111.3(4) . . ?
C38 C36 H36 107.0 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 S1 C9 89.20(15) . . ?
C9 N1 C10 110.1(3) . . ?
C5 C6 C9 120.0(3) . . ?
C5 C6 C7 118.7(3) . . ?
C7 C6 C9 121.3(3) . . ?
N1 C9 S1 114.4(2) . . ?
N1 C9 C6 123.1(3) . . ?
C6 C9 S1 122.5(2) . . ?
C12 C13 Si1 172.2(4) . . ?
C12 C11 S1 122.3(3) . . ?
C10 C11 S1 109.5(2) . . ?
C10 C11 C12 128.2(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.3 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C13 C12 C11 176.5(4) . . ?
N1 C10 H10 121.6 . . ?
C11 C10 N1 116.8(3) . . ?
C11 C10 H10 121.6 . . ?
C4 C3 C2 121.0(4) . . ?
C8 C3 C4 118.6(3) . . ?
C8 C3 C2 120.4(4) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 C7 120.7(4) . . ?
C3 C8 H8 119.6 . . ?
O2 C2 C3 119.0(4) . . ?
O2 C2 C1 122.2(4) . . ?
C1 C2 C3 118.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C20 H20 107.0 . . ?
C22 C20 Si1 110.8(4) . . ?
C21 C20 H20 107.0 . . ?
C21 C20 C22 112.5(5) . . ?
C21 C20 Si1 112.1(4) . . ?
Si1 C20 H20 107.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 H17 104.4 . . ?
C18 C17 C19 111.9(4) . . ?
C18 C17 Si1 117.1(4) . . ?
C19 C17 H17 104.4 . . ?
C19 C17 Si1 113.0(3) . . ?
Si1 C17 H17 104.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 H14 100.5 . . ?
C15 C14 C16 116.6(5) . . ?
C15 C14 Si1 118.1(4) . . ?
C16 C14 H14 100.5 . . ?
C16 C14 Si1 115.5(4) . . ?
Si1 C14 H14 100.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 Si1 C20 106.43(18) . . ?
C13 Si1 C17 107.71(18) . . ?
C13 Si1 C14 105.51(19) . . ?
C20 Si1 C17 109.4(2) . . ?
C14 Si1 C20 111.5(3) . . ?
C14 Si1 C17 115.8(3) . . ?
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
S2 C31 1.726(3) . ?
S2 C33 1.720(3) . ?
Si2 C35 1.832(3) . ?
Si2 C39 1.887(4) . ?
Si2 C42 1.879(5) . ?
Si2 C36 1.867(4) . ?
O1 C24 1.278(5) . ?
N2 C31 1.308(4) . ?
N2 C32 1.368(4) . ?
C30 C31 1.467(4) . ?
C30 C29 1.388(4) . ?
C30 C27 1.387(4) . ?
C35 C34 1.199(4) . ?
C33 C32 1.344(4) . ?
C33 C34 1.429(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.390(4) . ?
C32 H32 0.9300 . ?
C28 H28 0.9300 . ?
C28 C25 1.390(5) . ?
C25 C26 1.365(4) . ?
C25 C24 1.497(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C24 C23 1.449(5) . ?
C39 H39 0.9800 . ?
C39 C40 1.500(5) . ?
C39 C41 1.529(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.519(6) . ?
C42 C44 1.520(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.523(8) . ?
C36 C38 1.537(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
S1 C9 1.722(3) . ?
S1 C11 1.721(3) . ?
N1 C9 1.313(4) . ?
N1 C10 1.362(4) . ?
C6 C9 1.463(4) . ?
C6 C5 1.384(4) . ?
C6 C7 1.393(4) . ?
C13 C12 1.194(4) . ?
C13 Si1 1.837(3) . ?
C11 C12 1.432(4) . ?
C11 C10 1.338(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(4) . ?
O2 C2 1.279(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(4) . ?
C10 H10 0.9300 . ?
C3 C8 1.368(4) . ?
C3 C2 1.500(5) . ?
C8 H8 0.9300 . ?
C2 C1 1.449(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C22 1.541(7) . ?
C20 C21 1.520(7) . ?
C20 Si1 1.879(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.435(6) . ?
C17 C19 1.533(4) . ?
C17 Si1 1.890(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.451(6) . ?
C14 C16 1.511(5) . ?
C14 Si1 1.873(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
S2 C33 C32 N2 -0.7(4) . . . . ?
C30 C29 C28 C25 0.9(5) . . . . ?
C30 C27 C26 C25 0.1(5) . . . . ?
C31 S2 C33 C32 0.5(3) . . . . ?
C31 S2 C33 C34 178.9(3) . . . . ?
C31 N2 C32 C33 0.4(4) . . . . ?
C31 C30 C29 C28 179.2(3) . . . . ?
C31 C30 C27 C26 -179.7(3) . . . . ?
C35 Si2 C39 C40 55.1(4) . . . . ?
C35 Si2 C39 C41 -173.5(4) . . . . ?
C35 Si2 C42 C43 -55.5(4) . . . . ?
C35 Si2 C42 C44 169.5(4) . . . . ?
C35 Si2 C36 C37 65.7(4) . . . . ?
C35 Si2 C36 C38 -61.3(5) . . . . ?
C33 S2 C31 N2 -0.3(2) . . . . ?
C33 S2 C31 C30 179.1(2) . . . . ?
C29 C30 C31 S2 169.8(2) . . . . ?
C29 C30 C31 N2 -10.8(4) . . . . ?
C29 C30 C27 C26 0.0(5) . . . . ?
C29 C28 C25 C26 -0.7(5) . . . . ?
C29 C28 C25 C24 178.8(3) . . . . ?
C32 N2 C31 S2 0.0(4) . . . . ?
C32 N2 C31 C30 -179.4(3) . . . . ?
C28 C25 C26 C27 0.2(5) . . . . ?
C28 C25 C24 O1 -175.6(4) . . . . ?
C28 C25 C24 C23 5.7(5) . . . . ?
C27 C30 C31 S2 -10.4(4) . . . . ?
C27 C30 C31 N2 168.9(3) . . . . ?
C27 C30 C29 C28 -0.5(4) . . . . ?
C34 C33 C32 N2 -179.0(3) . . . . ?
C26 C25 C24 O1 3.9(5) . . . . ?
C26 C25 C24 C23 -174.8(3) . . . . ?
C24 C25 C26 C27 -179.3(3) . . . . ?
C39 Si2 C42 C43 63.7(4) . . . . ?
C39 Si2 C42 C44 -71.2(4) . . . . ?
C39 Si2 C36 C37 -51.2(4) . . . . ?
C39 Si2 C36 C38 -178.2(4) . . . . ?
C42 Si2 C39 C40 -62.8(4) . . . . ?
C42 Si2 C39 C41 68.6(4) . . . . ?
C42 Si2 C36 C37 180.0(4) . . . . ?
C42 Si2 C36 C38 52.9(5) . . . . ?
C36 Si2 C39 C40 171.4(4) . . . . ?
C36 Si2 C39 C41 -57.1(4) . . . . ?
C36 Si2 C42 C43 -170.8(3) . . . . ?
C36 Si2 C42 C44 54.3(4) . . . . ?
S1 C11 C10 N1 0.9(4) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C6 C7 C8 C3 -0.6(5) . . . . ?
C9 S1 C11 C12 -178.2(3) . . . . ?
C9 S1 C11 C10 -0.7(3) . . . . ?
C9 N1 C10 C11 -0.7(4) . . . . ?
C9 C6 C5 C4 -179.3(3) . . . . ?
C9 C6 C7 C8 179.8(3) . . . . ?
C11 S1 C9 N1 0.4(3) . . . . ?
C11 S1 C9 C6 -178.9(2) . . . . ?
C5 C6 C9 S1 -171.5(2) . . . . ?
C5 C6 C9 N1 9.3(4) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C5 C4 C3 C8 0.4(5) . . . . ?
C5 C4 C3 C2 -179.6(3) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
C4 C3 C2 O2 174.2(4) . . . . ?
C4 C3 C2 C1 -5.9(5) . . . . ?
C7 C6 C9 S1 9.0(4) . . . . ?
C7 C6 C9 N1 -170.2(3) . . . . ?
C7 C6 C5 C4 0.2(4) . . . . ?
C12 C11 C10 N1 178.2(3) . . . . ?
C10 N1 C9 S1 0.1(4) . . . . ?
C10 N1 C9 C6 179.4(3) . . . . ?
C8 C3 C2 O2 -5.8(5) . . . . ?
C8 C3 C2 C1 174.0(3) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
C22 C20 Si1 C13 69.0(4) . . . . ?
C22 C20 Si1 C17 -47.1(4) . . . . ?
C22 C20 Si1 C14 -176.4(3) . . . . ?
C21 C20 Si1 C13 -57.6(5) . . . . ?
C21 C20 Si1 C17 -173.7(4) . . . . ?
C21 C20 Si1 C14 57.0(5) . . . . ?
C18 C17 Si1 C13 54.2(5) . . . . ?
C18 C17 Si1 C20 169.5(4) . . . . ?
C18 C17 Si1 C14 -63.5(5) . . . . ?
C19 C17 Si1 C13 -173.5(3) . . . . ?
C19 C17 Si1 C20 -58.2(4) . . . . ?
C19 C17 Si1 C14 68.8(4) . . . . ?
C15 C14 Si1 C13 -46.2(5) . . . . ?
C15 C14 Si1 C20 -161.3(5) . . . . ?
C15 C14 Si1 C17 72.8(5) . . . . ?
C16 C14 Si1 C13 168.9(4) . . . . ?
C16 C14 Si1 C20 53.8(5) . . . . ?
C16 C14 Si1 C17 -72.1(5) . . . . ?
