#------------------------------------------------------------------------------
#$Date: 2023-03-01 08:39:43 +0100 (Wed 01 de Mar de 2023) $
#$Revision: 281180 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131342.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_7131342
loop_
_publ_author_name
'Yamada, Manabu'
'Yoshizaki, Ruka'
'Uemura, Fumiya'
'Katagiri, Hiroshi'
'Kato, Sumio'
'Akimoto, Kazuhiko'
'Hamada, Fumio'
_publ_section_title
;
 Facile separation of cyclic aliphatic and aromatic vapors using
 crystalline thiacalixarene assemblies with preorganized channels.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2604
_journal_page_last               2607
_journal_paper_doi               10.1039/d2cc05647j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C36 H36 Br4 O4 S4, C6 H6'
_chemical_formula_sum            'C42 H42 Br4 O4 S4'
_chemical_formula_weight         1058.63
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.1234(3)
_cell_length_b                   31.1234(3)
_cell_length_c                   24.1605(2)
_cell_measurement_reflns_used    11899
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      76.7030
_cell_measurement_theta_min      2.4640
_cell_volume                     20268.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.00(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  15.00   0.50    0.47    --  -42.80  79.00 145.00  140
  2  ω     -4.00  36.00   0.50    0.47    --  -42.80  19.00  30.00   80
  3  ω    -37.00   0.00   0.50    0.47    --   42.80 -19.00  30.00   74
  4  ω     46.00  72.00   0.50    1.88    --  111.75 -61.00 150.00   52
  5  ω     41.00 103.00   0.50    1.88    --  111.75-125.00 150.00  124
  6  ω     45.00  72.00   0.50    1.88    --  111.75 -61.00  30.00   54
  7  ω     38.00  63.00   0.50    1.88    --  111.75 -61.00 -30.00   50
  8  ω     44.00  70.00   0.50    1.88    --  111.75 -61.00 -60.00   52
  9  ω     49.00  75.00   0.50    1.88    --  111.75 -61.00 -90.00   52
 10  ω     48.00 107.00   0.50    1.88    --  111.75-131.00 -78.00  118
 11  ω    118.00 169.00   0.50    1.88    --  111.75  77.00  60.00  102
 12  ω    140.00 172.00   0.50    1.88    --  111.75  93.00 159.00   64
 13  ω    108.00 137.00   0.50    1.88    --  111.75  93.00 159.00   58
 14  ω    -60.00 -35.00   0.50    1.88    --  -90.25  93.00 159.00   50
 15  ω    -49.00 -15.00   0.50    1.88    --  -90.25  45.00-120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0469138000
_diffrn_orient_matrix_UB_12      -0.0417585000
_diffrn_orient_matrix_UB_13      -0.0277780000
_diffrn_orient_matrix_UB_21      -0.0095129000
_diffrn_orient_matrix_UB_22      0.0389909000
_diffrn_orient_matrix_UB_23      -0.0278127000
_diffrn_orient_matrix_UB_31      0.0312514000
_diffrn_orient_matrix_UB_32      0.0014855000
_diffrn_orient_matrix_UB_33      -0.0502131000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.258
_diffrn_reflns_theta_min         2.840
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              PhotonJet-S
_exptl_absorpt_coefficient_mu    6.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             9540
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.356
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0563
_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)+(0.0817P)²+77.7230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4158
_reflns_number_total             4687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05647j2.cif
_cod_data_source_block           sx19083
_cod_original_cell_volume        20268.0(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7131342
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Br S'
_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   0.209
_shelx_estimated_absorpt_t_min   0.190
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C16-C17 \\sim C16-C7A
 with sigma of 0.02
 C18-C17 \\sim C18-C7A
 with sigma of 0.02
 C30-C25 \\sim C25-C26 \\sim C27-C26 \\sim C27-C28 \\sim C28-C29 \\sim C29-C30
 with sigma of 0.02
 C28-C30 \\sim C29-C25 \\sim C30-C26 \\sim C25-C27 \\sim C29-C27
 with sigma of 0.02
 C19-C20 \\sim C20-C21 \\sim C21-C22 \\sim C23-C22 \\sim C23-C24 \\sim C24-C19
 with sigma of 0.02
 C19-C21 \\sim C20-C22 \\sim C21-C23 \\sim C22-C24 \\sim C24-C20 \\sim C19-C21
 with sigma of 0.02
3. Restrained planarity
 C26, C30, C28, C25, C27, C29
 with sigma of 0.1
 C22, C24, C20, C23
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C30 \\sim C28 \\sim C29: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C21 \\sim C20 \\sim C19 \\sim C24 \\sim C23 \\sim C22: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C16 \\sim C17 \\sim C7A \\sim C18: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C30, C26, C25, C27, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C24, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C7A, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H16C)=Sof(H16D)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=FVAR(1)
 Fixed Sof: C26(0.16667) H26(0.16667) C25(0.16667) H25(0.16667) C30(0.16667)
 H30(0.16667) C29(0.16667) H29(0.16667) C28(0.16667) H28(0.16667) C27(0.16667)
 H27(0.16667) C22(0.33333) H22(0.33333) C21(0.33333) H21(0.33333) C20(0.33333)
 H20(0.33333) C19(0.33333) H19(0.33333) C24(0.33333) H24(0.33333) C23(0.33333)
 H23(0.33333)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C16(H16C,H16D), C8(H8A,H8B), C17(H17A,H17B),
 C7A(H7AA,H7AB)
7.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C18(H18D,H18E,H18F)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C6(H6), C15(H15), C26(H26), C25(H25), C30(H30), C29(H29),
 C28(H28), C27(H27), C22(H22), C21(H21), C20(H20), C19(H19), C24(H24), C23(H23)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_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 1.703
_oxdiff_exptl_absorpt_empirical_full_min 0.565
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.54711(2) 0.59341(2) 0.46577(2) 0.0794(2) Uani 1 1 d . . . . .
Br2 Br 0.49029(2) 0.29693(2) 0.19293(2) 0.0834(2) Uani 1 1 d . . . . .
S1 S 0.61210(4) 0.61210(4) 0.250000 0.0589(4) Uani 1 2 d S T P . .
S2 S 0.54050(4) 0.43283(3) 0.36099(4) 0.0610(3) Uani 1 1 d . . . . .
S3 S 0.36023(4) 0.36023(4) 0.250000 0.0669(4) Uani 1 2 d S T P . .
O1 O 0.57732(10) 0.50165(9) 0.26028(11) 0.0536(6) Uani 1 1 d . . . . .
O2 O 0.44397(10) 0.43132(9) 0.32911(11) 0.0549(6) Uani 1 1 d . . . . .
C4 C 0.57175(12) 0.52261(12) 0.30708(14) 0.0452(7) Uani 1 1 d . . . . .
C13 C 0.45392(13) 0.40009(11) 0.29932(15) 0.0481(8) Uani 1 1 d . . . . .
C3 C 0.58306(12) 0.57213(12) 0.30713(15) 0.0473(8) Uani 1 1 d . . . . .
C5 C 0.55301(13) 0.49489(12) 0.35543(15) 0.0482(8) Uani 1 1 d . . . . .
C2 C 0.57625(13) 0.59331(13) 0.35462(16) 0.0513(8) Uani 1 1 d . . . . .
H2 H 0.583921 0.626608 0.354527 0.062 Uiso 1 1 calc R U . . .
C14 C 0.42011(13) 0.36834(12) 0.25920(16) 0.0536(9) Uani 1 1 d . . . . .
C12 C 0.49835(14) 0.40023(12) 0.30667(15) 0.0513(8) Uani 1 1 d . . . . .
C11 C 0.50903(15) 0.36936(13) 0.27534(17) 0.0555(9) Uani 1 1 d . . . . .
H11 H 0.539276 0.369934 0.280237 0.067 Uiso 1 1 calc R U . . .
C1 C 0.55826(14) 0.56514(14) 0.40144(16) 0.0534(8) Uani 1 1 d . . . . .
C6 C 0.54674(13) 0.51623(13) 0.40289(15) 0.0520(8) Uani 1 1 d . . . . .
H6 H 0.534790 0.497602 0.435605 0.062 Uiso 1 1 calc R U . . .
C10 C 0.47512(17) 0.33790(14) 0.23704(17) 0.0590(9) Uani 1 1 d . . . . .
C15 C 0.43097(16) 0.33713(14) 0.22872(17) 0.0603(10) Uani 1 1 d . . . . .
H15 H 0.408181 0.315473 0.202401 0.072 Uiso 1 1 calc R U . . .
C7 C 0.62421(19) 0.5035(2) 0.2548(2) 0.0807(14) Uani 1 1 d . . . . .
H7A H 0.629110 0.485861 0.285603 0.097 Uiso 1 1 calc R U . . .
H7B H 0.651425 0.537965 0.255015 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4165(3) 0.4129(2) 0.3792(2) 0.106(2) Uani 1 1 d D U . . .
H16A H 0.430142 0.395857 0.400854 0.127 Uiso 0.54(3) 1 calc R U P A 1
H16B H 0.381834 0.388961 0.370587 0.127 Uiso 0.54(3) 1 calc R U P A 1
H16C H 0.438418 0.411284 0.407251 0.127 Uiso 0.46(3) 1 calc R U P A 2
H16D H 0.389489 0.378983 0.372684 0.127 Uiso 0.46(3) 1 calc R U P A 2
C8 C 0.6231(3) 0.4784(3) 0.1994(3) 0.109(2) Uani 1 1 d . . . . .
H8A H 0.596598 0.443646 0.200691 0.131 Uiso 1 1 calc R U . . .
H8B H 0.615274 0.494759 0.169589 0.131 Uiso 1 1 calc R U . . .
C9 C 0.6702(4) 0.4806(4) 0.1870(5) 0.166(4) Uani 1 1 d . . . . .
H9A H 0.672638 0.476759 0.147459 0.249 Uiso 1 1 calc R U . . .
H9B H 0.671754 0.454157 0.206472 0.249 Uiso 1 1 calc R U . . .
H9C H 0.697554 0.512393 0.198785 0.249 Uiso 1 1 calc R U . . .
C18 C 0.4155(3) 0.4948(3) 0.3870(3) 0.119(2) Uani 1 1 d D U . . .
H18A H 0.417787 0.518853 0.414086 0.179 Uiso 0.54(3) 1 calc R U P A 1
H18B H 0.442211 0.511016 0.360337 0.179 Uiso 0.54(3) 1 calc R U P A 1
H18C H 0.383850 0.480846 0.367930 0.179 Uiso 0.54(3) 1 calc R U P A 1
H18D H 0.396508 0.507313 0.405991 0.179 Uiso 0.46(3) 1 calc R U P A 2
H18E H 0.449988 0.513872 0.398066 0.179 Uiso 0.46(3) 1 calc R U P A 2
H18F H 0.412919 0.497851 0.347295 0.179 Uiso 0.46(3) 1 calc R U P A 2
C17 C 0.4192(7) 0.4565(5) 0.4139(4) 0.086(3) Uani 0.54(3) 1 d D U P A 1
H17A H 0.392702 0.442008 0.441640 0.104 Uiso 0.54(3) 1 calc R U P A 1
H17B H 0.450732 0.472008 0.434090 0.104 Uiso 0.54(3) 1 calc R U P A 1
C7A C 0.3955(8) 0.4416(7) 0.4016(9) 0.109(5) Uani 0.46(3) 1 d D U P A 2
H7AA H 0.397020 0.439951 0.441986 0.131 Uiso 0.46(3) 1 calc R U P A 2
H7AB H 0.360227 0.424049 0.391593 0.131 Uiso 0.46(3) 1 calc R U P A 2
C26 C 0.624(3) 0.353(4) 0.567(4) 0.19(2) Uani 0.1667 1 d D U P B -1
H26 H 0.602928 0.363764 0.553823 0.230 Uiso 0.1667 1 calc R U P B -1
C25 C 0.606(3) 0.302(4) 0.576(5) 0.19(2) Uani 0.1667 1 d D U P B -1
H25 H 0.573101 0.278670 0.568093 0.224 Uiso 0.1667 1 calc R U P B -1
C30 C 0.638(3) 0.286(3) 0.596(6) 0.19(2) Uani 0.1667 1 d D U P B -1
H30 H 0.626388 0.252041 0.602299 0.227 Uiso 0.1667 1 calc R U P B -1
C29 C 0.689(3) 0.321(4) 0.607(4) 0.20(3) Uani 0.1667 1 d D U P B -1
H29 H 0.710213 0.310511 0.620524 0.242 Uiso 0.1667 1 calc R U P B -1
C28 C 0.706(3) 0.372(4) 0.599(5) 0.21(3) Uani 0.1667 1 d D U P B -1
H28 H 0.739387 0.395112 0.606174 0.248 Uiso 0.1667 1 calc R U P B -1
C27 C 0.674(3) 0.388(4) 0.579(5) 0.19(2) Uani 0.1667 1 d D U P B -1
H27 H 0.685978 0.421972 0.572765 0.232 Uiso 0.1667 1 calc R U P B -1
C22 C 0.5981(15) 0.2748(17) 0.3318(19) 0.205(14) Uani 0.3333 1 d D U P C -1
H22 H 0.595939 0.255414 0.300945 0.246 Uiso 0.3333 1 calc R U P C -1
C21 C 0.603(2) 0.2615(16) 0.381(2) 0.246(16) Uani 0.3333 1 d D U P C -1
H21 H 0.593421 0.228325 0.388603 0.295 Uiso 0.3333 1 calc R U P C -1
C20 C 0.621(2) 0.295(2) 0.4197(15) 0.243(15) Uani 0.3333 1 d D U P C -1
H20 H 0.635205 0.289592 0.451391 0.292 Uiso 0.3333 1 calc R U P C -1
C19 C 0.6184(18) 0.3347(18) 0.4140(17) 0.233(14) Uani 0.3333 1 d D U P C -1
H19 H 0.624926 0.356124 0.444267 0.280 Uiso 0.3333 1 calc R U P C -1
C24 C 0.6069(14) 0.3450(16) 0.367(2) 0.202(13) Uani 0.3333 1 d D U P C -1
H24 H 0.606347 0.374722 0.361840 0.243 Uiso 0.3333 1 calc R U P C -1
C23 C 0.5964(10) 0.3151(19) 0.3257(19) 0.200(13) Uani 0.3333 1 d D U P C -1
H23 H 0.587349 0.322453 0.291372 0.240 Uiso 0.3333 1 calc R U P C -1
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'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 '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
C3 S1 C3 105.5(2) . 4 ?
C12 S2 C5 105.31(16) . . ?
C14 S3 C14 106.3(2) . 4 ?
C4 O1 C7 115.3(3) . . ?
C13 O2 C16 117.8(4) . . ?
O1 C4 C3 120.5(3) . . ?
O1 C4 C5 120.9(3) . . ?
C5 C4 C3 118.5(3) . . ?
O2 C13 C14 120.5(3) . . ?
O2 C13 C12 120.6(3) . . ?
C12 C13 C14 118.9(4) . . ?
C4 C3 S1 122.1(3) . . ?
C2 C3 S1 117.0(3) . . ?
C2 C3 C4 120.6(3) . . ?
C4 C5 S2 122.2(3) . . ?
C6 C5 S2 116.9(3) . . ?
C6 C5 C4 120.8(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
C13 C14 S3 123.5(3) . . ?
C15 C14 S3 116.2(3) . . ?
C15 C14 C13 119.9(4) . . ?
C13 C12 S2 123.1(3) . . ?
C11 C12 S2 115.8(3) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C2 C1 Br1 119.4(3) . . ?
C2 C1 C6 121.7(4) . . ?
C6 C1 Br1 118.9(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 H6 120.4 . . ?
C11 C10 Br2 119.8(3) . . ?
C11 C10 C15 120.9(4) . . ?
C15 C10 Br2 119.3(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 C14 120.0(4) . . ?
C10 C15 H15 120.0 . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
O1 C7 C8 107.1(5) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
O2 C16 H16A 109.6 . . ?
O2 C16 H16B 109.6 . . ?
O2 C16 H16C 108.4 . . ?
O2 C16 H16D 108.4 . . ?
O2 C16 C17 110.2(6) . . ?
O2 C16 C7A 115.7(7) . . ?
H16A C16 H16B 108.1 . . ?
H16C C16 H16D 107.4 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C7A C16 H16C 108.4 . . ?
C7A C16 H16D 108.4 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.7(7) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
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 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C7A C18 H18D 109.5 . . ?
C7A C18 H18E 109.5 . . ?
C7A C18 H18F 109.5 . . ?
C16 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17A 107.4 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
C16 C7A C18 121.9(9) . . ?
C16 C7A H7AA 106.8 . . ?
C16 C7A H7AB 106.8 . . ?
C18 C7A H7AA 106.8 . . ?
C18 C7A H7AB 106.8 . . ?
H7AA C7A H7AB 106.7 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(15) . . ?
C26 C25 H25 120.1 . . ?
C30 C25 C26 119.9(11) . . ?
C30 C25 H25 120.1 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 119.9(13) . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.7(11) . . ?
C28 C29 H29 120.1 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(15) . . ?
C27 C28 H28 119.7 . . ?
C26 C27 C28 119.5(16) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.9(13) . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 118.9(16) . . ?
C20 C21 H21 120.5 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(15) . . ?
C19 C20 H20 120.6 . . ?
C20 C19 H19 120.3 . . ?
C24 C19 C20 119.4(18) . . ?
C24 C19 H19 120.3 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(18) . . ?
C23 C24 H24 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(17) . . ?
C24 C23 H23 120.1 . . ?
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 C1 1.901(4) . ?
Br2 C10 1.894(4) . ?
S1 C3 1.774(4) 4 ?
S1 C3 1.774(4) . ?
S2 C5 1.774(3) . ?
S2 C12 1.772(4) . ?
S3 C14 1.765(4) 4 ?
S3 C14 1.765(4) . ?
O1 C4 1.359(4) . ?
O1 C7 1.438(6) . ?
O2 C13 1.364(5) . ?
O2 C16 1.426(5) . ?
C4 C3 1.399(5) . ?
C4 C5 1.395(5) . ?
C13 C14 1.409(5) . ?
C13 C12 1.392(5) . ?
C3 C2 1.391(6) . ?
C5 C6 1.387(6) . ?
C2 H2 0.9400 . ?
C2 C1 1.368(6) . ?
C14 C15 1.389(6) . ?
C12 C11 1.388(6) . ?
C11 H11 0.9400 . ?
C11 C10 1.377(6) . ?
C1 C6 1.379(5) . ?
C6 H6 0.9400 . ?
C10 C15 1.377(6) . ?
C15 H15 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.540(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 C17 1.561(13) . ?
C16 C7A 1.450(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.467(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 H18E 0.9700 . ?
C18 H18F 0.9700 . ?
C18 C17 1.412(13) . ?
C18 C7A 1.492(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C26 H26 0.9400 . ?
C26 C25 1.41(3) . ?
C26 C27 1.40(3) . ?
C25 H25 0.9400 . ?
C25 C30 1.40(3) . ?
C30 H30 0.9400 . ?
C30 C29 1.42(3) . ?
C29 H29 0.9400 . ?
C29 C28 1.40(3) . ?
C28 H28 0.9400 . ?
C28 C27 1.41(3) . ?
C27 H27 0.9400 . ?
C22 H22 0.9400 . ?
C22 C21 1.29(2) . ?
C22 C23 1.29(2) . ?
C21 H21 0.9400 . ?
C21 C20 1.29(2) . ?
C20 H20 0.9400 . ?
C20 C19 1.29(2) . ?
C19 H19 0.9400 . ?
C19 C24 1.29(2) . ?
C24 H24 0.9400 . ?
C24 C23 1.28(2) . ?
C23 H23 0.9400 . ?
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 C1 C6 C5 177.5(3) . . . . ?
Br2 C10 C15 C14 -177.5(3) . . . . ?
S1 C3 C2 C1 -174.0(3) . . . . ?
S2 C5 C6 C1 176.9(3) . . . . ?
S2 C12 C11 C10 171.7(3) . . . . ?
S3 C14 C15 C10 -174.2(3) . . . . ?
O1 C4 C3 S1 -8.0(4) . . . . ?
O1 C4 C3 C2 178.4(3) . . . . ?
O1 C4 C5 S2 5.7(4) . . . . ?
O1 C4 C5 C6 -179.1(3) . . . . ?
O1 C7 C8 C9 176.3(7) . . . . ?
O2 C13 C14 S3 -8.2(4) . . . . ?
O2 C13 C14 C15 179.3(3) . . . . ?
O2 C13 C12 S2 9.8(4) . . . . ?
O2 C13 C12 C11 -178.3(3) . . . . ?
O2 C16 C17 C18 41.0(16) . . . . ?
O2 C16 C7A C18 -22(3) . . . . ?
C4 O1 C7 C8 -179.5(4) . . . . ?
C4 C3 C2 C1 -0.1(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C13 O2 C16 C17 167.1(7) . . . . ?
C13 O2 C16 C7A -164.1(13) . . . . ?
C13 C14 C15 C10 -1.2(5) . . . . ?
C13 C12 C11 C10 -0.7(5) . . . . ?
C3 S1 C3 C4 58.2(2) 4 . . . ?
C3 S1 C3 C2 -127.9(3) 4 . . . ?
C3 C4 C5 S2 -176.6(2) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C3 C2 C1 Br1 -178.2(3) . . . . ?
C3 C2 C1 C6 0.1(5) . . . . ?
C5 S2 C12 C13 -54.1(3) . . . . ?
C5 S2 C12 C11 133.6(3) . . . . ?
C5 C4 C3 S1 174.3(2) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C14 S3 C14 C13 53.9(2) 4 . . . ?
C14 S3 C14 C15 -133.4(3) 4 . . . ?
C14 C13 C12 S2 -172.4(2) . . . . ?
C14 C13 C12 C11 -0.5(5) . . . . ?
C12 S2 C5 C4 -56.9(3) . . . . ?
C12 S2 C5 C6 127.7(3) . . . . ?
C12 C13 C14 S3 173.9(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C12 C11 C10 Br2 178.4(3) . . . . ?
C12 C11 C10 C15 1.0(6) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C7 O1 C4 C3 93.6(4) . . . . ?
C7 O1 C4 C5 -88.8(4) . . . . ?
C16 O2 C13 C14 88.4(5) . . . . ?
C16 O2 C13 C12 -93.8(5) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C25 C30 C29 C28 1(2) . . . . ?
C30 C29 C28 C27 0(2) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C27 C26 C25 C30 0(2) . . . . ?
C22 C21 C20 C19 22(11) . . . . ?
C21 C22 C23 C24 11(5) . . . . ?
C21 C20 C19 C24 -13(10) . . . . ?
C20 C19 C24 C23 2(9) . . . . ?
C19 C24 C23 C22 -1(5) . . . . ?
C23 C22 C21 C20 -21(9) . . . . ?
