#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:58:44 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571785.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_1571785
loop_
_publ_author_name
'Tani, Yosuke'
'Miyata, Kiyoshi'
'Ou, Erika'
'Oshima, Yuya'
'Komura, Mao'
'Terasaki, Morihisa'
'Kimura, Shuji'
'Ehara, Takumi'
'Kubo, Koki'
'Onda, Ken'
'Ogawa, Takuji'
_publ_section_title
;
 Fast, efficient, narrowband room-temperature phosphorescence from
 metal-free 1,2-diketones: rational design and the mechanism.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              10784
_journal_page_last               10793
_journal_paper_doi               10.1039/d4sc02841d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H56 Br2 O2 S2 Si2'
_chemical_formula_sum            'C34 H56 Br2 O2 S2 Si2'
_chemical_formula_weight         776.90
_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_block_doi                 10.5517/ccdc.csd.cc2g5zh4
_audit_creation_date             2023-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-14 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                76.484(4)
_cell_angle_beta                 77.312(4)
_cell_angle_gamma                76.710(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4163(4)
_cell_length_b                   10.5452(5)
_cell_length_c                   10.6006(5)
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.6940
_cell_measurement_theta_min      1.9960
_cell_volume                     980.61(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  30.00   0.50    3.00    --   10.29 -99.00  60.00   82
  2  ω     14.00  61.00   0.50    3.00    --   10.29-119.00 110.00   94
  3  ω     33.00  82.00   0.50    3.00    --   10.29-156.00 -44.00   98
  4  ω    -11.00  50.00   0.50    3.00    --   10.29 -99.00-150.00  122
  5  ω     -8.00  34.00   0.50    3.00    --   10.29 -99.00 -30.00   84
  6  ω    -64.00  33.00   0.50    3.00    --   10.29 -57.00  90.00  194
  7  ω    -11.00  34.00   0.50    3.00    --   -5.05 -99.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098990000
_diffrn_orient_matrix_UB_12      0.0688948000
_diffrn_orient_matrix_UB_13      -0.0274402000
_diffrn_orient_matrix_UB_21      0.0050369000
_diffrn_orient_matrix_UB_22      0.0135898000
_diffrn_orient_matrix_UB_23      0.0611546000
_diffrn_orient_matrix_UB_31      0.0778288000
_diffrn_orient_matrix_UB_32      -0.0055100000
_diffrn_orient_matrix_UB_33      -0.0198280000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.775
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_preparation       'recrystallized from (TMS)2O,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexamethyldisiloxane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0254
_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)+(0.0337P)²+0.4035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             4223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02841d4.cif
_cod_data_source_block           1c
_cod_depositor_comments          'Adding full bibliography for 1571785.cif.'
_cod_database_code               1571785
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C34H56O2S2Si2Br2
_chemical_oxdiff_usercomment     'TMS2O 123K'
_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   0.728
_shelx_estimated_absorpt_t_min   0.550
_reflns_odcompleteness_completeness 96.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B),
 C14(H14A,H14B), C14(H14C,H14D), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B),
 C16A(H16C,H16D), C15A(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
;
_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.592
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
Br1 Br 0.66977(2) 0.94868(2) 0.34119(2) 0.03423(7) Uani 1 1 d . . . . .
S1 S 0.56765(4) 0.71327(4) 0.09281(4) 0.02178(9) Uani 1 1 d . . . . .
Si1 Si 0.68161(4) 0.42641(4) 0.24750(4) 0.01927(10) Uani 1 1 d . . . . .
O1 O 0.56666(19) 1.09035(14) 0.08238(15) 0.0507(4) Uani 1 1 d . . . . .
C10 C 0.70371(16) 0.36702(15) 0.42430(15) 0.0211(3) Uani 1 1 d . . . . .
H10A H 0.787175 0.401953 0.437705 0.025 Uiso 1 1 calc R U . . .
H10B H 0.612988 0.406866 0.479600 0.025 Uiso 1 1 calc R U . . .
C5 C 0.64322(16) 0.61337(15) 0.22362(15) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.63906(17) 0.82673(16) 0.24995(15) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.52254(17) 0.37255(16) 0.20994(15) 0.0231(3) Uani 1 1 d . . . . .
H6A H 0.504220 0.421620 0.121474 0.028 Uiso 1 1 calc R U . . .
H6B H 0.551527 0.277031 0.205784 0.028 Uiso 1 1 calc R U . . .
C4 C 0.67428(17) 0.68970(15) 0.29930(15) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.715431 0.653434 0.377165 0.027 Uiso 1 1 calc R U . . .
C2 C 0.58017(17) 0.85872(16) 0.13557(15) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.53959(19) 0.99217(16) 0.05836(16) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.73182(18) 0.21587(16) 0.47552(16) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.643044 0.181144 0.474398 0.030 Uiso 1 1 calc R U . . .
H11B H 0.815820 0.173436 0.415489 0.030 Uiso 1 1 calc R U . . .
C7 C 0.37800(18) 0.39289(19) 0.30745(17) 0.0296(4) Uani 1 1 d . . . . .
H7A H 0.396239 0.346813 0.396774 0.036 Uiso 1 1 calc R U . . .
H7B H 0.345506 0.488857 0.308721 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7665(2) 0.17811(18) 0.61447(17) 0.0308(4) Uani 1 1 d . . . . .
H12A H 0.684148 0.223270 0.673871 0.037 Uiso 1 1 calc R U . . .
H12B H 0.857407 0.209903 0.614879 0.037 Uiso 1 1 calc R U . . .
C14 C 0.85181(19) 0.3799(2) 0.12374(18) 0.0328(4) Uani 1 1 d D . . . .
H14A H 0.831326 0.426536 0.035195 0.039 Uiso 0.804(5) 1 calc R U P A 1
H14B H 0.932997 0.415490 0.140587 0.039 Uiso 0.804(5) 1 calc R U P A 1
H14C H 0.917568 0.443603 0.115074 0.039 Uiso 0.196(5) 1 calc R U P A 2
H14D H 0.904289 0.291436 0.162236 0.039 Uiso 0.196(5) 1 calc R U P A 2
C8 C 0.25436(19) 0.3421(2) 0.2756(2) 0.0374(4) Uani 1 1 d . . . . .
H8A H 0.289151 0.247593 0.268726 0.045 Uiso 1 1 calc R U . . .
H8B H 0.231694 0.392285 0.188760 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1134(2) 0.3546(3) 0.3774(2) 0.0483(5) Uani 1 1 d . . . . .
H9A H 0.040279 0.315328 0.354181 0.073 Uiso 1 1 calc R U . . .
H9B H 0.073402 0.448663 0.379499 0.073 Uiso 1 1 calc R U . . .
H9C H 0.135491 0.307979 0.464408 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7887(3) 0.0286(2) 0.6673(2) 0.0475(5) Uani 1 1 d . . . . .
H13A H 0.872319 -0.016505 0.610572 0.071 Uiso 1 1 calc R U . . .
H13B H 0.698677 -0.003404 0.667959 0.071 Uiso 1 1 calc R U . . .
H13C H 0.809480 0.009676 0.757113 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9079(2) 0.2367(2) 0.1186(2) 0.0301(6) Uani 0.804(5) 1 d D . P A 1
H15A H 0.822017 0.193897 0.127764 0.036 Uiso 0.804(5) 1 calc R U P A 1
H15B H 0.957610 0.194409 0.195306 0.036 Uiso 0.804(5) 1 calc R U P A 1
C16 C 1.0165(3) 0.2086(3) -0.0071(2) 0.0356(6) Uani 0.804(5) 1 d D . P A 1
H16A H 1.096545 0.260012 -0.022733 0.043 Uiso 0.804(5) 1 calc R U P A 1
H16B H 1.062382 0.113200 0.006378 0.043 Uiso 0.804(5) 1 calc R U P A 1
C17 C 0.9436(3) 0.2440(4) -0.1284(3) 0.0540(9) Uani 0.804(5) 1 d D . P A 1
H17A H 1.015867 0.216083 -0.203337 0.081 Uiso 0.804(5) 1 calc R U P A 1
H17B H 0.908378 0.340214 -0.148700 0.081 Uiso 0.804(5) 1 calc R U P A 1
H17C H 0.859576 0.198481 -0.111402 0.081 Uiso 0.804(5) 1 calc R U P A 1
C17A C 0.9762(18) 0.1508(14) -0.0498(15) 0.068(5) Uani 0.196(5) 1 d D . P A 2
H17D H 1.049641 0.108263 -0.115791 0.103 Uiso 0.196(5) 1 calc R U P A 2
H17E H 0.877827 0.135461 -0.051117 0.103 Uiso 0.196(5) 1 calc R U P A 2
H17F H 1.001894 0.113017 0.037778 0.103 Uiso 0.196(5) 1 calc R U P A 2
C16A C 0.9751(13) 0.2983(13) -0.0810(13) 0.053(4) Uani 0.196(5) 1 d D . P A 2
H16C H 0.975257 0.332009 -0.176387 0.063 Uiso 0.196(5) 1 calc R U P A 2
H16D H 1.066217 0.314502 -0.060372 0.063 Uiso 0.196(5) 1 calc R U P A 2
C15A C 0.8381(11) 0.3749(12) -0.0017(9) 0.043(3) Uani 0.196(5) 1 d D . P A 2
H15C H 0.816107 0.466986 -0.051453 0.052 Uiso 0.196(5) 1 calc R U P A 2
H15D H 0.752112 0.333190 0.004703 0.052 Uiso 0.196(5) 1 calc R U P A 2
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'
Br Br -0.2901 2.4595 '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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h17m5 2023
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
C5 S1 C2 93.64(7) . . ?
C10 Si1 C5 104.71(7) . . ?
C10 Si1 C14 115.08(8) . . ?
C6 Si1 C10 112.51(7) . . ?
C6 Si1 C5 108.95(7) . . ?
C6 Si1 C14 108.74(7) . . ?
C14 Si1 C5 106.47(8) . . ?
Si1 C10 H10A 108.0 . . ?
Si1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 Si1 117.07(11) . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
S1 C5 Si1 122.16(9) . . ?
C4 C5 S1 110.11(12) . . ?
C4 C5 Si1 127.68(12) . . ?
C4 C3 Br1 119.92(12) . . ?
C2 C3 Br1 125.83(12) . . ?
C2 C3 C4 114.24(14) . . ?
Si1 C6 H6A 108.4 . . ?
Si1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 Si1 115.66(11) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C5 C4 C3 113.25(14) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C3 C2 S1 108.74(12) . . ?
C3 C2 C1 126.62(14) . . ?
C1 C2 S1 124.60(12) . . ?
O1 C1 C2 122.68(15) . . ?
O1 C1 C1 118.89(19) . 2_675 ?
C2 C1 C1 118.43(17) . 2_675 ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.67(13) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.52(14) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.71(16) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
Si1 C14 H14A 107.7 . . ?
Si1 C14 H14B 107.7 . . ?
Si1 C14 H14C 107.3 . . ?
Si1 C14 H14D 107.3 . . ?
H14A C14 H14B 107.1 . . ?
H14C C14 H14D 106.9 . . ?
C15 C14 Si1 118.52(14) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C15A C14 Si1 120.0(4) . . ?
C15A C14 H14C 107.3 . . ?
C15A C14 H14D 107.3 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.46(16) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115.24(19) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.3(2) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
C17A C16A H16C 109.3 . . ?
C17A C16A H16D 109.3 . . ?
C17A C16A C15A 111.7(9) . . ?
H16C C16A H16D 107.9 . . ?
C15A C16A H16C 109.3 . . ?
C15A C16A H16D 109.3 . . ?
C14 C15A C16A 115.4(9) . . ?
C14 C15A H15C 108.4 . . ?
C14 C15A H15D 108.4 . . ?
C16A C15A H15C 108.4 . . ?
C16A C15A H15D 108.4 . . ?
H15C C15A H15D 107.5 . . ?
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
Br1 C3 1.8837(15) . ?
S1 C5 1.7161(16) . ?
S1 C2 1.7331(15) . ?
Si1 C10 1.8738(16) . ?
Si1 C5 1.8870(16) . ?
Si1 C6 1.8665(15) . ?
Si1 C14 1.8829(17) . ?
O1 C1 1.214(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.540(2) . ?
C5 C4 1.375(2) . ?
C3 C4 1.405(2) . ?
C3 C2 1.382(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(2) . ?
C4 H4 0.9500 . ?
C2 C1 1.466(2) . ?
C1 C1 1.539(3) 2_675 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.491(3) . ?
C14 C15A 1.378(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C16A 1.511(14) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C15A 1.545(11) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
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
Br1 C3 C4 C5 178.81(11) . . . . ?
Br1 C3 C2 S1 -177.84(9) . . . . ?
Br1 C3 C2 C1 4.4(2) . . . . ?
S1 C5 C4 C3 -0.92(17) . . . . ?
S1 C2 C1 O1 -170.71(16) . . . . ?
S1 C2 C1 C1 8.9(3) . . . 2_675 ?
Si1 C10 C11 C12 173.07(11) . . . . ?
Si1 C5 C4 C3 176.49(11) . . . . ?
Si1 C6 C7 C8 -177.52(13) . . . . ?
Si1 C14 C15 C16 163.22(15) . . . . ?
Si1 C14 C15A C16A -163.0(7) . . . . ?
C10 Si1 C5 S1 -162.51(9) . . . . ?
C10 Si1 C5 C4 20.36(15) . . . . ?
C10 Si1 C6 C7 46.71(15) . . . . ?
C10 Si1 C14 C15 65.19(17) . . . . ?
C10 Si1 C14 C15A 157.1(6) . . . . ?
C10 C11 C12 C13 177.89(15) . . . . ?
C5 S1 C2 C3 -1.15(12) . . . . ?
C5 S1 C2 C1 176.66(14) . . . . ?
C5 Si1 C10 C11 178.18(11) . . . . ?
C5 Si1 C6 C7 -68.94(14) . . . . ?
C5 Si1 C14 C15 -179.30(15) . . . . ?
C5 Si1 C14 C15A -87.4(6) . . . . ?
C3 C2 C1 O1 6.7(3) . . . . ?
C3 C2 C1 C1 -173.71(18) . . . 2_675 ?
C6 Si1 C10 C11 59.99(13) . . . . ?
C6 Si1 C5 S1 -41.93(11) . . . . ?
C6 Si1 C5 C4 140.94(14) . . . . ?
C6 Si1 C14 C15 -62.04(17) . . . . ?
C6 Si1 C14 C15A 29.8(6) . . . . ?
C6 C7 C8 C9 176.41(18) . . . . ?
C4 C3 C2 S1 0.83(17) . . . . ?
C4 C3 C2 C1 -176.93(15) . . . . ?
C2 S1 C5 Si1 -176.39(9) . . . . ?
C2 S1 C5 C4 1.19(12) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C14 Si1 C10 C11 -65.31(13) . . . . ?
C14 Si1 C5 S1 75.18(11) . . . . ?
C14 Si1 C5 C4 -101.95(15) . . . . ?
C14 Si1 C6 C7 175.40(13) . . . . ?
C14 C15 C16 C17 -69.9(3) . . . . ?
C17A C16A C15A C14 84.2(15) . . . . ?
