#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:01:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572923.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_1572923
loop_
_publ_author_name
'Yamada, Kohei'
'Adachi, Yohei'
'Ohshita, Joji'
_publ_section_title
;
 Controlling the thermodynamic stability of conformational isomers of
 bistricyclic aromatic enes by introducing boron and silicon atoms.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18985
_journal_page_last               18991
_journal_paper_doi               10.1039/d4sc06150k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C45 H41 B S4 Si'
_chemical_formula_sum            'C45 H41 B S4 Si'
_chemical_formula_weight         748.92
_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             2023-09-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-09-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.333(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9658(2)
_cell_length_b                   24.7394(5)
_cell_length_c                   17.7919(4)
_cell_measurement_reflns_used    24006
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4970
_cell_measurement_theta_min      2.4310
_cell_volume                     3904.73(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.838
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  43.00   0.50    0.50    --    8.40 -99.00  30.00   78
  2  ω    -17.00  23.00   0.50    0.50    --   -6.92 -99.00-180.00   80
  3  ω    -75.00  16.00   0.50    0.50    --   -6.92 -57.00-150.00  182
  4  ω    -83.00  43.00   0.50    0.50    --   -6.92   0.00-150.00  252
  5  ω     -3.00  31.00   0.50    0.50    --   -6.92  19.00-180.00   68
  6  ω    -29.00  57.00   0.50    0.50    --   -6.92  57.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105176000
_diffrn_orient_matrix_UB_12      -0.0230224000
_diffrn_orient_matrix_UB_13      -0.0238931000
_diffrn_orient_matrix_UB_21      -0.0066346000
_diffrn_orient_matrix_UB_22      0.0169958000
_diffrn_orient_matrix_UB_23      -0.0324448000
_diffrn_orient_matrix_UB_31      0.0790045000
_diffrn_orient_matrix_UB_32      -0.0016315000
_diffrn_orient_matrix_UB_33      0.0000112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.809
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.27a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0412
_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)+(0.0378P)²+1.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7543
_reflns_number_total             9394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06150k2.cif
_cod_data_source_block           exp_1911
_cod_depositor_comments
'Adding full bibliography for 1572922--1572924.cif.'
_cod_database_code               1572923
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C45H41B1S2Si1
_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   0.979
_shelx_estimated_absorpt_t_min   0.939
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 1.067
_oxdiff_exptl_absorpt_empirical_full_min 0.913
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 0.76422(5) 0.50615(2) 0.29455(2) 0.02132(10) Uani 1 1 d . . . . .
S2 S 0.26350(5) 0.36547(2) 0.27023(3) 0.02441(11) Uani 1 1 d . . . . .
S3 S 1.18320(4) 0.31748(2) 0.53604(2) 0.02018(10) Uani 1 1 d . . . . .
S4 S 0.65546(5) 0.18934(2) 0.52474(3) 0.02076(10) Uani 1 1 d . . . . .
Si1 Si 0.96206(5) 0.22495(2) 0.46096(3) 0.01435(10) Uani 1 1 d . . . . .
C1 C -0.0848(2) 0.59646(12) 0.14467(16) 0.0630(9) Uani 1 1 d . . . . .
H1A H -0.133362 0.570353 0.174758 0.095 Uiso 1 1 calc R U . . .
H1B H -0.049558 0.577849 0.101911 0.095 Uiso 1 1 calc R U . . .
H1C H -0.157530 0.624524 0.125331 0.095 Uiso 1 1 calc R U . . .
C2 C 0.0503(2) 0.62262(9) 0.19500(14) 0.0431(6) Uani 1 1 d . . . . .
H2 H 0.099422 0.647784 0.162044 0.052 Uiso 1 1 calc R U . . .
C3 C -0.0036(3) 0.65644(11) 0.25706(17) 0.0650(9) Uani 1 1 d . . . . .
H3A H -0.078715 0.682631 0.234122 0.097 Uiso 1 1 calc R U . . .
H3B H 0.082180 0.675712 0.285397 0.097 Uiso 1 1 calc R U . . .
H3C H -0.048998 0.632801 0.291700 0.097 Uiso 1 1 calc R U . . .
C4 C 0.16703(19) 0.57982(7) 0.22473(11) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.22730(19) 0.54691(7) 0.17350(11) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.197425 0.552618 0.120657 0.029 Uiso 1 1 calc R U . . .
C6 C 0.33001(19) 0.50580(7) 0.19676(10) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.37797(18) 0.49745(6) 0.27496(10) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.32282(18) 0.53184(6) 0.32736(10) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.21661(19) 0.57182(7) 0.30157(11) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.177516 0.594029 0.337667 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4170(2) 0.57861(7) 0.45149(11) 0.0249(4) Uani 1 1 d . . . . .
H10A H 0.496772 0.596143 0.428027 0.037 Uiso 1 1 calc R U . . .
H10B H 0.452949 0.572080 0.505409 0.037 Uiso 1 1 calc R U . . .
H10C H 0.328122 0.602096 0.446545 0.037 Uiso 1 1 calc R U . . .
C11 C 0.37524(19) 0.52480(7) 0.41173(10) 0.0198(4) Uani 1 1 d . . . . .
H11 H 0.469049 0.502409 0.417014 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2588(2) 0.49313(7) 0.44926(10) 0.0242(4) Uani 1 1 d . . . . .
H12A H 0.160254 0.510781 0.437925 0.036 Uiso 1 1 calc R U . . .
H12B H 0.289974 0.492275 0.504363 0.036 Uiso 1 1 calc R U . . .
H12C H 0.251784 0.456113 0.429467 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3971(2) 0.47242(8) 0.13803(10) 0.0301(4) Uani 1 1 d . . . . .
H13 H 0.451409 0.441224 0.165335 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5132(2) 0.50533(8) 0.10282(11) 0.0328(5) Uani 1 1 d . . . . .
H14A H 0.462721 0.535299 0.073379 0.049 Uiso 1 1 calc R U . . .
H14B H 0.562749 0.482094 0.069284 0.049 Uiso 1 1 calc R U . . .
H14C H 0.588765 0.519728 0.143183 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2782(3) 0.44913(9) 0.07618(13) 0.0484(6) Uani 1 1 d . . . . .
H15A H 0.202183 0.429522 0.099817 0.073 Uiso 1 1 calc R U . . .
H15B H 0.326594 0.424316 0.044172 0.073 Uiso 1 1 calc R U . . .
H15C H 0.229805 0.478615 0.044905 0.073 Uiso 1 1 calc R U . . .
C16 C 0.65937(18) 0.45309(6) 0.32180(9) 0.0164(3) Uani 1 1 d . . . . .
C17 C 0.75359(17) 0.40992(6) 0.34767(9) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.68810(17) 0.35998(6) 0.37513(9) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.53155(17) 0.34862(7) 0.33883(9) 0.0158(3) Uani 1 1 d . . . . .
C20 C 0.43572(17) 0.39089(7) 0.31096(9) 0.0171(3) Uani 1 1 d . . . . .
C21 C 0.92864(19) 0.47059(7) 0.31292(10) 0.0222(4) Uani 1 1 d . . . . .
H21 H 1.023798 0.484239 0.304392 0.027 Uiso 1 1 calc R U . . .
C22 C 0.90787(18) 0.42048(7) 0.34119(9) 0.0187(3) Uani 1 1 d . . . . .
H22 H 0.987126 0.395313 0.355056 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3210(2) 0.30010(7) 0.28691(11) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.259658 0.269514 0.272136 0.031 Uiso 1 1 calc R U . . .
C24 C 0.46448(18) 0.29690(7) 0.32367(10) 0.0202(4) Uani 1 1 d . . . . .
H24 H 0.514527 0.263781 0.337719 0.024 Uiso 1 1 calc R U . . .
C25 C 0.76119(17) 0.32859(6) 0.43169(9) 0.0142(3) Uani 1 1 d . . . . .
C26 C 0.69018(17) 0.28160(6) 0.46524(9) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.76489(17) 0.23315(6) 0.48161(9) 0.0161(3) Uani 1 1 d . . . . .
C28 C 0.91859(17) 0.33853(6) 0.46999(9) 0.0145(3) Uani 1 1 d . . . . .
C29 C 1.01876(17) 0.29616(7) 0.48274(9) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.97674(18) 0.38785(7) 0.50325(9) 0.0173(3) Uani 1 1 d . . . . .
H30 H 0.922610 0.420982 0.499226 0.021 Uiso 1 1 calc R U . . .
C31 C 1.11857(19) 0.38223(7) 0.54147(10) 0.0207(4) Uani 1 1 d . . . . .
H31 H 1.174788 0.410701 0.567888 0.025 Uiso 1 1 calc R U . . .
C32 C 0.54489(18) 0.28248(7) 0.48956(10) 0.0180(3) Uani 1 1 d . . . . .
H32 H 0.478758 0.312669 0.483234 0.022 Uiso 1 1 calc R U . . .
C33 C 0.51218(18) 0.23542(7) 0.52265(10) 0.0199(4) Uani 1 1 d . . . . .
H33 H 0.420856 0.228783 0.542295 0.024 Uiso 1 1 calc R U . . .
C34 C 0.96337(17) 0.20898(7) 0.35848(9) 0.0159(3) Uani 1 1 d . . . . .
C35 C 0.95381(19) 0.25049(7) 0.30453(10) 0.0212(4) Uani 1 1 d . . . . .
H35 H 0.947524 0.286931 0.320595 0.025 Uiso 1 1 calc R U . . .
C36 C 0.9533(2) 0.23944(8) 0.22812(10) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.944552 0.268118 0.192248 0.031 Uiso 1 1 calc R U . . .
C37 C 0.96571(19) 0.18653(8) 0.20404(10) 0.0245(4) Uani 1 1 d . . . . .
H37 H 0.969596 0.179012 0.151996 0.029 Uiso 1 1 calc R U . . .
C38 C 0.97237(19) 0.14477(7) 0.25604(10) 0.0240(4) Uani 1 1 d . . . . .
H38 H 0.978733 0.108426 0.239582 0.029 Uiso 1 1 calc R U . . .
C39 C 0.96978(18) 0.15589(7) 0.33211(10) 0.0199(4) Uani 1 1 d . . . . .
H39 H 0.972415 0.126824 0.367166 0.024 Uiso 1 1 calc R U . . .
C40 C 1.08196(18) 0.17797(7) 0.52578(10) 0.0182(3) Uani 1 1 d . . . . .
C41 C 1.19460(18) 0.14604(7) 0.50119(10) 0.0203(4) Uani 1 1 d . . . . .
H41 H 1.205138 0.145670 0.448822 0.024 Uiso 1 1 calc R U . . .
C42 C 1.2914(2) 0.11486(7) 0.55199(11) 0.0264(4) Uani 1 1 d . . . . .
H42 H 1.366156 0.093114 0.534103 0.032 Uiso 1 1 calc R U . . .
C43 C 1.2786(2) 0.11556(8) 0.62863(11) 0.0313(4) Uani 1 1 d . . . . .
H43 H 1.344483 0.094338 0.663446 0.038 Uiso 1 1 calc R U . . .
C44 C 1.1697(2) 0.14719(9) 0.65411(11) 0.0332(5) Uani 1 1 d . . . . .
H44 H 1.161633 0.148019 0.706758 0.040 Uiso 1 1 calc R U . . .
C45 C 1.0717(2) 0.17784(8) 0.60364(10) 0.0269(4) Uani 1 1 d . . . . .
H45 H 0.996513 0.199053 0.622125 0.032 Uiso 1 1 calc R U . . .
B1 B 0.4873(2) 0.44946(8) 0.30416(10) 0.0166(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'
B B 0.0013 0.0007 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1053
1 0 0 0.1160
-1 0 0 0.0917
0 1 -1 0.0334
0 -1 1 0.0408
0 1 0 0.0612
0 -1 0 0.0260
1 -1 -2 0.0866
0 1 2 0.0519
-1 -1 2 0.0733
2 1 -1 0.1069
-1 1 0 0.0937
-1 2 0 0.0853
2 2 -1 0.1004
1 2 0 0.0934
0 2 1 0.0574
5 -20 -19 0.0630
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
C21 S1 C16 92.56(8) . . ?
C23 S2 C20 92.45(8) . . ?
C31 S3 C29 92.76(8) . . ?
C33 S4 C27 92.60(8) . . ?
C29 Si1 C27 95.40(7) . . ?
C29 Si1 C34 111.34(7) . . ?
C29 Si1 C40 110.25(7) . . ?
C34 Si1 C27 110.80(7) . . ?
C40 Si1 C27 115.04(7) . . ?
C40 Si1 C34 112.79(7) . . ?
C3 C2 C1 110.3(2) . . ?
C3 C2 C4 113.83(19) . . ?
C4 C2 C1 110.6(2) . . ?
C5 C4 C2 119.40(18) . . ?
C5 C4 C9 117.58(16) . . ?
C9 C4 C2 123.01(18) . . ?
C4 C5 C6 122.41(17) . . ?
C5 C6 C7 119.57(16) . . ?
C5 C6 C13 120.12(16) . . ?
C7 C6 C13 120.21(15) . . ?
C6 C7 B1 121.38(15) . . ?
C8 C7 C6 118.67(15) . . ?
C8 C7 B1 119.92(15) . . ?
C7 C8 C11 119.94(15) . . ?
C9 C8 C7 119.85(16) . . ?
C9 C8 C11 120.20(15) . . ?
C4 C9 C8 121.83(17) . . ?
C8 C11 C10 112.21(14) . . ?
C8 C11 C12 110.91(14) . . ?
C10 C11 C12 112.33(14) . . ?
C6 C13 C14 110.69(15) . . ?
C6 C13 C15 113.25(18) . . ?
C14 C13 C15 110.57(17) . . ?
C17 C16 S1 110.25(12) . . ?
C17 C16 B1 124.44(14) . . ?
B1 C16 S1 124.11(12) . . ?
C16 C17 C18 119.77(14) . . ?
C16 C17 C22 112.33(14) . . ?
C22 C17 C18 127.87(14) . . ?
C17 C18 C19 114.18(13) . . ?
C25 C18 C17 123.24(14) . . ?
C25 C18 C19 122.48(14) . . ?
C20 C19 C18 120.44(14) . . ?
C20 C19 C24 112.60(14) . . ?
C24 C19 C18 126.85(15) . . ?
C19 C20 S2 110.05(12) . . ?
C19 C20 B1 123.97(14) . . ?
B1 C20 S2 125.01(12) . . ?
C22 C21 S1 112.31(13) . . ?
C21 C22 C17 112.47(15) . . ?
C24 C23 S2 112.30(13) . . ?
C23 C24 C19 112.55(16) . . ?
C18 C25 C26 123.56(14) . . ?
C18 C25 C28 124.34(14) . . ?
C26 C25 C28 112.04(13) . . ?
C27 C26 C25 122.55(14) . . ?
C27 C26 C32 112.57(14) . . ?
C32 C26 C25 124.70(14) . . ?
S4 C27 Si1 129.65(10) . . ?
C26 C27 S4 110.53(11) . . ?
C26 C27 Si1 119.73(12) . . ?
C29 C28 C25 119.96(14) . . ?
C29 C28 C30 113.17(14) . . ?
C30 C28 C25 126.55(14) . . ?
S3 C29 Si1 126.41(9) . . ?
C28 C29 S3 110.15(12) . . ?
C28 C29 Si1 122.33(12) . . ?
C31 C30 C28 112.36(15) . . ?
C30 C31 S3 111.56(13) . . ?
C33 C32 C26 112.44(15) . . ?
C32 C33 S4 111.84(12) . . ?
C35 C34 Si1 120.39(13) . . ?
C39 C34 Si1 122.19(13) . . ?
C39 C34 C35 117.40(15) . . ?
C36 C35 C34 121.27(16) . . ?
C35 C36 C37 120.01(17) . . ?
C38 C37 C36 119.75(17) . . ?
C37 C38 C39 120.04(17) . . ?
C38 C39 C34 121.45(16) . . ?
C41 C40 Si1 122.36(13) . . ?
C41 C40 C45 117.44(16) . . ?
C45 C40 Si1 119.89(13) . . ?
C42 C41 C40 121.28(17) . . ?
C43 C42 C41 119.99(17) . . ?
C44 C43 C42 119.64(17) . . ?
C43 C44 C45 120.64(18) . . ?
C44 C45 C40 121.01(18) . . ?
C16 B1 C7 125.62(15) . . ?
C20 B1 C7 123.86(15) . . ?
C20 B1 C16 110.25(14) . . ?
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 C16 1.7246(16) . ?
S1 C21 1.7070(18) . ?
S2 C20 1.7264(16) . ?
S2 C23 1.7103(19) . ?
S3 C29 1.7164(16) . ?
S3 C31 1.7110(18) . ?
S4 C27 1.7160(16) . ?
S4 C33 1.7139(17) . ?
Si1 C27 1.8680(16) . ?
Si1 C29 1.8586(17) . ?
Si1 C34 1.8675(17) . ?
Si1 C40 1.8647(17) . ?
C1 C2 1.541(4) . ?
C2 C3 1.519(4) . ?
C2 C4 1.528(3) . ?
C4 C5 1.389(3) . ?
C4 C9 1.389(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.411(2) . ?
C6 C13 1.523(3) . ?
C7 C8 1.404(2) . ?
C7 B1 1.579(2) . ?
C8 C9 1.403(2) . ?
C8 C11 1.517(2) . ?
C10 C11 1.528(2) . ?
C11 C12 1.533(2) . ?
C13 C14 1.526(3) . ?
C13 C15 1.529(3) . ?
C16 C17 1.398(2) . ?
C16 B1 1.532(2) . ?
C17 C18 1.481(2) . ?
C17 C22 1.429(2) . ?
C18 C19 1.484(2) . ?
C18 C25 1.362(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.423(2) . ?
C20 B1 1.531(2) . ?
C21 C22 1.361(2) . ?
C23 C24 1.358(2) . ?
C25 C26 1.491(2) . ?
C25 C28 1.496(2) . ?
C26 C27 1.383(2) . ?
C26 C32 1.431(2) . ?
C28 C29 1.378(2) . ?
C28 C30 1.422(2) . ?
C30 C31 1.359(2) . ?
C32 C33 1.356(2) . ?
C34 C35 1.400(2) . ?
C34 C39 1.398(2) . ?
C35 C36 1.386(2) . ?
C36 C37 1.387(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.385(2) . ?
C40 C41 1.401(2) . ?
C40 C45 1.401(2) . ?
C41 C42 1.392(2) . ?
C42 C43 1.385(3) . ?
C43 C44 1.378(3) . ?
C44 C45 1.387(3) . ?
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
0.9993 0.9995 0.0001 -0.0335 0.0104 0.0773
0.9993 0.0003 0.0002 -0.0105 -0.0066 0.0789
-0.9993 -0.0003 -0.0002 0.0105 0.0066 -0.0789
-0.0000 0.9993 -0.9993 0.0009 0.0494 -0.0016
0.0000 -0.9993 0.9993 -0.0009 -0.0494 0.0016
0.0000 0.9992 -0.0002 -0.0230 0.0170 -0.0016
-0.0000 -0.9992 0.0002 0.0230 -0.0170 0.0016
0.9991 -0.9988 -1.9979 0.0602 0.0412 0.0805
0.0001 0.9990 1.9981 -0.0707 -0.0479 -0.0016
-0.9992 -0.9997 1.9982 -0.0142 -0.0752 -0.0773
1.9985 0.9999 -0.9989 -0.0202 0.0361 0.1562
-0.9992 0.9989 -0.0004 -0.0125 0.0236 -0.0806
-0.9992 1.9982 -0.0006 -0.0355 0.0406 -0.0822
1.9985 1.9991 -0.9990 -0.0432 0.0531 0.1546
0.9993 1.9987 -0.0001 -0.0565 0.0273 0.0757
0.0001 1.9983 0.9988 -0.0699 0.0016 -0.0032
5.4535 -19.5092 -19.1578 0.8495 0.2538 0.4625
