#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221929.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_7221929
loop_
_publ_author_name
'Wang, Wei'
'Yang, Weiping'
'Guo, Rong'
'Gong, Shuling'
_publ_section_title
;
 ‘Honeycomb’ nanotube assembly based on thiacalix[4]arene
 derivatives by weak interactions
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7663
_journal_paper_doi               10.1039/C5CE01088H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C31 H28 O5 S4, 0.17 (CHCl3)'
_chemical_formula_sum            'C31.17 H28.17 Cl0.51 O5 S4'
_chemical_formula_weight         628.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-27 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.329(5)
_cell_length_b                   36.329(5)
_cell_length_c                   11.8166(16)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.43
_cell_volume                     13506(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5793
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1209P)²+116.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                4692
_reflns_number_total             5286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01088h2.cif
_cod_data_source_block           7.CHCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221927--7221932.cif.
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7221929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.51065(14) 0.08554(15) 0.4462(4) 0.0267(10) Uani 1 1 d . . .
C2 C 0.47855(15) 0.06174(16) 0.5238(4) 0.0288(10) Uani 1 1 d . A .
C3 C 0.45334(15) 0.01814(17) 0.5084(4) 0.0329(11) Uani 1 1 d . . .
H3 H 0.4317 0.0018 0.5619 0.040 Uiso 1 1 calc R . .
C4 C 0.45929(16) -0.00203(16) 0.4159(4) 0.0348(11) Uani 1 1 d . . .
H4A H 0.4419 -0.0319 0.4061 0.042 Uiso 1 1 calc R . .
C5 C 0.49081(16) 0.02182(17) 0.3383(4) 0.0324(11) Uani 1 1 d . . .
H5 H 0.4947 0.0083 0.2744 0.039 Uiso 1 1 calc R . .
C6 C 0.51684(14) 0.06534(16) 0.3527(4) 0.0281(10) Uani 1 1 d . . .
C7 C 0.52532(18) 0.15690(17) 0.4145(5) 0.0403(12) Uani 1 1 d . . .
H7A H 0.4976 0.1510 0.4461 0.048 Uiso 1 1 calc R . .
H7B H 0.5223 0.1530 0.3314 0.048 Uiso 1 1 calc R . .
C8 C 0.5593(2) 0.2018(2) 0.4424(6) 0.0589(17) Uani 1 1 d . . .
H8A H 0.5870 0.2065 0.4145 0.071 Uiso 1 1 calc R . .
H8B H 0.5529 0.2219 0.4019 0.071 Uiso 1 1 calc R . .
C9 C 0.5630(3) 0.2116(3) 0.5657(7) 0.078(2) Uani 1 1 d . . .
H9A H 0.5366 0.2098 0.5926 0.116 Uiso 1 1 calc R . .
H9B H 0.5868 0.2404 0.5786 0.116 Uiso 1 1 calc R . .
H9C H 0.5680 0.1911 0.6069 0.116 Uiso 1 1 calc R . .
C10 C 0.59902(14) 0.08706(15) 0.2903(4) 0.0270(10) Uani 1 1 d . . .
C11 C 0.62300(15) 0.10522(16) 0.3897(4) 0.0304(10) Uani 1 1 d . . .
C12 C 0.65883(15) 0.10105(16) 0.4109(4) 0.0318(11) Uani 1 1 d . . .
C13 C 0.67024(15) 0.07979(16) 0.3341(4) 0.0339(11) Uani 1 1 d . . .
H13 H 0.6947 0.0774 0.3483 0.041 Uiso 1 1 calc R . .
C14 C 0.64660(15) 0.06187(15) 0.2363(4) 0.0326(11) Uani 1 1 d . . .
C15 C 0.61079(15) 0.06564(15) 0.2153(4) 0.0289(10) Uani 1 1 d . . .
H15 H 0.5944 0.0534 0.1490 0.035 Uiso 1 1 calc R . .
C16 C 0.66005(18) 0.04037(17) 0.1577(5) 0.0427(13) Uani 1 1 d . . .
H16 H 0.6854 0.0402 0.1754 0.051 Uiso 1 1 calc R . .
C17 C 0.66333(14) 0.10045(16) 0.6456(4) 0.0326(11) Uani 1 1 d . . .
C18 C 0.64613(15) 0.11807(17) 0.7203(5) 0.0369(12) Uani 1 1 d . A .
C19 C 0.62468(16) 0.09574(19) 0.8177(4) 0.0385(12) Uani 1 1 d D . .
C20 C 0.62073(17) 0.0567(2) 0.8408(4) 0.0421(13) Uani 1 1 d . A .
H20 H 0.6064 0.0417 0.9073 0.050 Uiso 1 1 calc R . .
C21 C 0.63746(16) 0.03953(18) 0.7675(5) 0.0390(12) Uani 1 1 d . . .
H21 H 0.6344 0.0125 0.7834 0.047 Uiso 1 1 calc R A .
C22 C 0.65875(15) 0.06112(17) 0.6707(4) 0.0348(11) Uani 1 1 d . A .
H22 H 0.6703 0.0489 0.6212 0.042 Uiso 1 1 calc R . .
C23 C 0.6852(2) 0.1929(2) 0.7413(7) 0.0609(18) Uani 1 1 d . A .
H23A H 0.7114 0.1935 0.7150 0.073 Uiso 1 1 calc R . .
H23B H 0.6847 0.1920 0.8251 0.073 Uiso 1 1 calc R . .
C24 C 0.6846(3) 0.2317(2) 0.7005(8) 0.078(2) Uani 1 1 d . . .
H24A H 0.6576 0.2299 0.7242 0.094 Uiso 1 1 calc R . .
H24B H 0.7082 0.2572 0.7367 0.094 Uiso 1 1 calc R . .
C25 C 0.6888(3) 0.2367(3) 0.5778(10) 0.102(3) Uani 1 1 d . . .
H25A H 0.7165 0.2410 0.5545 0.153 Uiso 1 1 calc R . .
H25B H 0.6863 0.2614 0.5551 0.153 Uiso 1 1 calc R . .
H25C H 0.6662 0.2111 0.5413 0.153 Uiso 1 1 calc R . .
C26 C 0.5468(2) 0.0859(3) 0.8793(6) 0.0268(16) Uani 0.859(16) 1 d PGD A 1
C27 C 0.5319(2) 0.0944(3) 0.7800(7) 0.026(2) Uani 0.859(16) 1 d PG A 1
C28 C 0.4885(3) 0.0737(4) 0.7580(8) 0.028(2) Uani 0.859(16) 1 d PGD A 1
C29 C 0.4600(2) 0.0446(3) 0.8354(8) 0.0286(18) Uani 0.859(16) 1 d PG A 1
H29 H 0.4304 0.0305 0.8204 0.034 Uiso 0.859(16) 1 calc PR A 1
C30 C 0.4749(2) 0.0361(2) 0.9348(5) 0.0304(18) Uani 0.859(16) 1 d PG A 1
H30 H 0.4554 0.0162 0.9877 0.036 Uiso 0.859(16) 1 calc PR A 1
C31 C 0.5183(3) 0.0568(3) 0.9567(4) 0.0283(16) Uani 0.859(16) 1 d PG A 1
H31 H 0.5285 0.0510 1.0246 0.034 Uiso 0.859(16) 1 calc PR A 1
S3 S 0.60160(9) 0.11579(15) 0.9178(3) 0.0371(9) Uani 0.859(16) 1 d PD A 1
O4 O 0.5587(3) 0.1232(3) 0.7027(7) 0.0326(16) Uani 0.859(16) 1 d PD A 1
H4 H 0.5835 0.1360 0.7293 0.039 Uiso 0.859(16) 1 calc PRD A 1
C26' C 0.5611(12) 0.1043(15) 0.860(3) 0.027(10) Uani 0.141(16) 1 d PG A 2
C27' C 0.5412(15) 0.1055(18) 0.761(4) 0.026(11) Uani 0.141(16) 1 d PG A 2
C28' C 0.4973(16) 0.080(2) 0.750(5) 0.028(14) Uani 0.141(16) 1 d PGD A 2
C29' C 0.4734(12) 0.0538(18) 0.838(5) 0.029(12) Uani 0.141(16) 1 d PG A 2
H29' H 0.4435 0.0366 0.8310 0.034 Uiso 0.141(16) 1 calc PR A 2
C30' C 0.4934(15) 0.0527(15) 0.938(3) 0.030(11) Uani 0.141(16) 1 d PG A 2
H30' H 0.4770 0.0346 0.9981 0.036 Uiso 0.141(16) 1 calc PR A 2
C31' C 0.5372(15) 0.0779(16) 0.949(2) 0.028(10) Uani 0.141(16) 1 d PG A 2
H31' H 0.5508 0.0772 1.0164 0.034 Uiso 0.141(16) 1 calc PR A 2
O4' O 0.5672(17) 0.1370(16) 0.675(5) 0.033(10) Uani 0.141(16) 1 d PD A 2
H4' H 0.5634 0.1249 0.6121 0.039 Uiso 0.141(16) 1 calc PRD A 2
S3' S 0.6113(5) 0.1342(8) 0.8807(19) 0.037(5) Uani 0.141(16) 1 d PD A 2
O1 O 0.53807(10) 0.12812(11) 0.4640(3) 0.0310(7) Uani 1 1 d . . .
O2 O 0.61390(11) 0.12767(12) 0.4626(3) 0.0351(8) Uani 1 1 d D . .
H2 H 0.5918(11) 0.128(2) 0.449(5) 0.042 Uiso 1 1 d D . .
O3 O 0.64800(12) 0.15575(12) 0.6960(4) 0.0476(10) Uani 1 1 d . . .
O5 O 0.64256(17) 0.02333(15) 0.0749(5) 0.0666(13) Uani 1 1 d . . .
S1 S 0.55700(4) 0.09636(4) 0.25107(10) 0.0333(4) Uani 1 1 d . . .
S2 S 0.69370(4) 0.12895(5) 0.52573(11) 0.0449(4) Uani 1 1 d . . .
S4 S 0.46828(4) 0.08797(4) 0.63748(10) 0.0343(4) Uani 1 1 d D . .
Cl2 Cl 0.6667 0.3333 0.5196(11) 0.080(4) Uani 0.25 3 d SPD . .
C32 C 0.6667 0.3333 0.6631(13) 0.065(6) Uani 0.50 3 d SPD . .
Cl1 Cl 0.6369(9) 0.2986(8) 0.7646(17) 0.098(9) Uani 0.08 1 d PD . .
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'
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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C2 120.6(4) . .
O1 C1 C6 119.5(4) . .
C2 C1 C6 119.8(4) . .
C3 C2 C1 119.4(4) . .
C3 C2 S4 120.7(4) . .
C1 C2 S4 119.8(4) . .
C2 C3 C4 121.0(5) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.3(5) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 120.8(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 119.7(4) . .
C5 C6 S1 120.8(4) . .
C1 C6 S1 119.5(4) . .
O1 C7 C8 107.8(4) . .
O1 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
O1 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.5 . .
C9 C8 C7 113.5(6) . .
C9 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 120.2(4) . .
C15 C10 S1 118.4(3) . .
C11 C10 S1 120.9(4) . .
O2 C11 C12 118.4(4) . .
O2 C11 C10 122.5(4) . .
C12 C11 C10 119.1(4) . .
C13 C12 C11 119.6(4) . .
C13 C12 S2 119.4(4) . .
C11 C12 S2 120.4(4) . .
C12 C13 C14 121.3(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 119.3(5) . .
C13 C14 C16 119.3(5) . .
C15 C14 C16 121.4(5) . .
C10 C15 C14 120.5(4) . .
C10 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
O5 C16 C14 125.9(6) . .
O5 C16 H16 117.1 . .
C14 C16 H16 117.1 . .
C22 C17 C18 118.9(5) . .
C22 C17 S2 119.5(4) . .
C18 C17 S2 121.5(4) . .
O3 C18 C19 119.2(5) . .
O3 C18 C17 120.9(5) . .
C19 C18 C17 119.9(5) . .
C20 C19 C18 120.0(5) . .
C20 C19 S3 117.1(4) . .
C18 C19 S3 122.9(5) . .
C20 C19 S3' 140.0(10) . .
C18 C19 S3' 100.0(10) . .
S3 C19 S3' 22.9(8) . .
C21 C20 C19 120.0(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.8(5) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C17 120.5(5) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
O3 C23 C24 108.0(5) . .
O3 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O3 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24 C23 112.7(8) . .
C25 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C31 120.0 . .
C27 C26 S3 121.3(4) . .
C31 C26 S3 118.4(4) . .
O4 C27 C26 121.8(6) . .
O4 C27 C28 118.2(6) . .
C26 C27 C28 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 S4 119.0(5) . .
C27 C28 S4 120.7(5) . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
C26 S3 C19 100.9(3) . .
C27 O4 H4 109.5 . .
C27' C26' C31' 120.0 . .
C27' C26' S3' 123(2) . .
C31' C26' S3' 117(2) . .
C28' C27' C26' 120.0 . .
C28' C27' O4' 122(3) . .
C26' C27' O4' 118(3) . .
C27' C28' C29' 120.0 . .
C27' C28' S4 122(3) . .
C29' C28' S4 117(3) . .
C30' C29' C28' 120.0 . .
C30' C29' H29' 120.0 . .
C28' C29' H29' 120.0 . .
C31' C30' C29' 120.0 . .
C31' C30' H30' 120.0 . .
C29' C30' H30' 120.0 . .
C30' C31' C26' 120.0 . .
C30' C31' H31' 120.0 . .
C26' C31' H31' 120.0 . .
C27' O4' H4' 109.5 . .
C26' S3' C19 93.9(16) . .
C1 O1 C7 115.7(3) . .
C11 O2 H2 115(4) . .
C18 O3 C23 114.2(4) . .
C10 S1 C6 102.2(2) . .
C17 S2 C12 102.5(2) . .
C2 S4 C28 102.6(5) . .
C2 S4 C28' 100(3) . .
C28 S4 C28' 9.6(19) . .
Cl1 C32 Cl1 74.8(14) 3_665 .
Cl1 C32 Cl1 74.8(14) 3_665 2_655
Cl1 C32 Cl1 74.8(14) . 2_655
Cl1 C32 Cl2 135.5(9) 3_665 .
Cl1 C32 Cl2 135.5(9) . .
Cl1 C32 Cl2 135.5(9) 2_655 .
C32 Cl1 Cl1 111.7(9) . 17_556
C32 Cl1 Cl1 111.7(9) . 18_546
Cl1 Cl1 Cl1 61.3(9) 17_556 18_546
C32 Cl1 Cl1 52.6(7) . 3_665
Cl1 Cl1 Cl1 59.4(5) 17_556 3_665
Cl1 Cl1 Cl1 89.999(5) 18_546 3_665
C32 Cl1 Cl1 52.6(7) . 2_655
Cl1 Cl1 Cl1 90.002(7) 17_556 2_655
Cl1 Cl1 Cl1 59.4(5) 18_546 2_655
Cl1 Cl1 Cl1 60.003(12) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.374(6) .
C1 C2 1.393(7) .
C1 C6 1.405(6) .
C2 C3 1.389(7) .
C2 S4 1.791(5) .
C3 C4 1.392(7) .
C3 H3 0.9500 .
C4 C5 1.382(8) .
C4 H4A 0.9500 .
C5 C6 1.389(7) .
C5 H5 0.9500 .
C6 S1 1.788(5) .
C7 O1 1.461(6) .
C7 C8 1.511(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.489(11) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.381(7) .
C10 C11 1.414(6) .
C10 S1 1.782(4) .
C11 O2 1.336(6) .
C11 C12 1.406(7) .
C12 C13 1.383(8) .
C12 S2 1.786(5) .
C13 C14 1.392(7) .
C13 H13 0.9500 .
C14 C15 1.396(7) .
C14 C16 1.447(8) .
C15 H15 0.9500 .
C16 O5 1.163(8) .
C16 H16 0.9500 .
C17 C22 1.386(8) .
C17 C18 1.407(8) .
C17 S2 1.775(5) .
C18 O3 1.367(7) .
C18 C19 1.400(8) .
C19 C20 1.379(9) .
C19 S3 1.801(5) .
C19 S3' 1.851(12) .
C20 C21 1.374(8) .
C20 H20 0.9500 .
C21 C22 1.383(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 O3 1.453(7) .
C23 C24 1.503(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.460(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.3900 .
C26 C31 1.3900 .
C26 S3 1.786(6) .
C27 O4 1.363(7) .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 S4 1.794(4) .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 H31 0.9500 .
O4 H4 0.8400 .
C26' C27' 1.3900 .
C26' C31' 1.3900 .
C26' S3' 1.61(3) .
C27' C28' 1.3900 .
C27' O4' 1.46(4) .
C28' C29' 1.3900 .
C28' S4 1.805(16) .
C29' C30' 1.3900 .
C29' H29' 0.9500 .
C30' C31' 1.3900 .
C30' H30' 0.9500 .
C31' H31' 0.9500 .
O4' H4' 0.8400 .
O2 H2 0.818(12) .
Cl2 C32 1.695(10) .
C32 Cl1 1.684(10) 3_665
C32 Cl1 1.684(10) .
C32 Cl1 1.684(10) 2_655
Cl1 Cl1 2.01(4) 17_556
Cl1 Cl1 2.01(4) 18_546
Cl1 Cl1 2.05(4) 3_665
Cl1 Cl1 2.05(4) 2_655
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_4
O1 C1 C2 C3 -175.1(4) . .
C6 C1 C2 C3 0.8(6) . .
O1 C1 C2 S4 8.4(6) . .
C6 C1 C2 S4 -175.7(3) . .
C1 C2 C3 C4 -0.9(7) . .
S4 C2 C3 C4 175.6(3) . .
C2 C3 C4 C5 0.0(7) . .
C3 C4 C5 C6 1.0(7) . .
C4 C5 C6 C1 -1.1(7) . .
C4 C5 C6 S1 -178.8(3) . .
O1 C1 C6 C5 176.1(4) . .
C2 C1 C6 C5 0.2(6) . .
O1 C1 C6 S1 -6.1(5) . .
C2 C1 C6 S1 178.0(3) . .
O1 C7 C8 C9 -65.3(7) . .
C15 C10 C11 O2 177.3(4) . .
S1 C10 C11 O2 4.5(6) . .
C15 C10 C11 C12 -0.1(7) . .
S1 C10 C11 C12 -172.9(4) . .
O2 C11 C12 C13 -176.8(4) . .
C10 C11 C12 C13 0.7(7) . .
O2 C11 C12 S2 -5.4(6) . .
C10 C11 C12 S2 172.2(4) . .
C11 C12 C13 C14 -0.8(7) . .
S2 C12 C13 C14 -172.4(4) . .
C12 C13 C14 C15 0.3(7) . .
C12 C13 C14 C16 179.3(5) . .
C11 C10 C15 C14 -0.4(7) . .
S1 C10 C15 C14 172.6(4) . .
C13 C14 C15 C10 0.3(7) . .
C16 C14 C15 C10 -178.6(5) . .
C13 C14 C16 O5 178.1(6) . .
C15 C14 C16 O5 -3.0(9) . .
C22 C17 C18 O3 -176.7(4) . .
S2 C17 C18 O3 7.7(6) . .
C22 C17 C18 C19 -0.3(7) . .
S2 C17 C18 C19 -175.9(3) . .
O3 C18 C19 C20 177.0(4) . .
C17 C18 C19 C20 0.5(7) . .
O3 C18 C19 S3 -3.4(6) . .
C17 C18 C19 S3 -179.9(3) . .
O3 C18 C19 S3' -4.9(6) . .
C17 C18 C19 S3' 178.7(5) . .
C18 C19 C20 C21 -0.7(7) . .
S3 C19 C20 C21 179.7(4) . .
S3' C19 C20 C21 -177.9(6) . .
C19 C20 C21 C22 0.7(8) . .
C20 C21 C22 C17 -0.5(7) . .
C18 C17 C22 C21 0.3(7) . .
S2 C17 C22 C21 176.0(4) . .
O3 C23 C24 C25 -64.3(10) . .
C31 C26 C27 O4 179.0(10) . .
S3 C26 C27 O4 5.8(10) . .
C31 C26 C27 C28 0.0 . .
S3 C26 C27 C28 -173.1(5) . .
O4 C27 C28 C29 -179.0(10) . .
C26 C27 C28 C29 0.0 . .
O4 C27 C28 S4 -5.2(7) . .
C26 C27 C28 S4 173.8(10) . .
C27 C28 C29 C30 0.0 . .
S4 C28 C29 C30 -173.9(10) . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C26 0.0 . .
C27 C26 C31 C30 0.0 . .
S3 C26 C31 C30 173.3(5) . .
C27 C26 S3 C19 -72.5(5) . .
C31 C26 S3 C19 114.2(5) . .
C20 C19 S3 C26 -78.6(4) . .
C18 C19 S3 C26 101.8(4) . .
S3' C19 S3 C26 105.4(9) . .
C31' C26' C27' C28' 0.0 . .
S3' C26' C27' C28' -177(3) . .
C31' C26' C27' O4' 174(5) . .
S3' C26' C27' O4' -3(5) . .
C26' C27' C28' C29' 0.0 . .
O4' C27' C28' C29' -174(6) . .
C26' C27' C28' S4 167(6) . .
O4' C27' C28' S4 -7(4) . .
C27' C28' C29' C30' 0.0 . .
S4 C28' C29' C30' -168(5) . .
C28' C29' C30' C31' 0.0 . .
C29' C30' C31' C26' 0.0 . .
C27' C26' C31' C30' 0.0 . .
S3' C26' C31' C30' 177(3) . .
C27' C26' S3' C19 -89(3) . .
C31' C26' S3' C19 94(3) . .
C20 C19 S3' C26' -70.3(15) . .
C18 C19 S3' C26' 112.1(13) . .
S3 C19 S3' C26' -64.7(14) . .
C2 C1 O1 C7 -91.5(5) . .
C6 C1 O1 C7 92.7(5) . .
C8 C7 O1 C1 -179.7(5) . .
C19 C18 O3 C23 91.8(6) . .
C17 C18 O3 C23 -91.7(6) . .
C24 C23 O3 C18 175.7(6) . .
C15 C10 S1 C6 114.7(4) . .
C11 C10 S1 C6 -72.3(4) . .
C5 C6 S1 C10 -80.9(4) . .
C1 C6 S1 C10 101.3(4) . .
C22 C17 S2 C12 75.4(4) . .
C18 C17 S2 C12 -109.0(4) . .
C13 C12 S2 C17 -115.3(4) . .
C11 C12 S2 C17 73.2(4) . .
C3 C2 S4 C28 75.9(5) . .
C1 C2 S4 C28 -107.7(4) . .
C3 C2 S4 C28' 85.4(18) . .
C1 C2 S4 C28' -98.1(18) . .
C29 C28 S4 C2 -107.5(6) . .
C27 C28 S4 C2 78.6(6) . .
C29 C28 S4 C28' 176(20) . .
C27 C28 S4 C28' 2(19) . .
C27' C28' S4 C2 80(3) . .
C29' C28' S4 C2 -113(3) . .
C27' C28' S4 C28 -175(22) . .
C29' C28' S4 C28 -7(16) . .
Cl1 C32 Cl1 Cl1 -5.8(8) 3_665 17_556
Cl1 C32 Cl1 Cl1 72.3(5) 2_655 17_556
Cl2 C32 Cl1 Cl1 -146.7(5) . 17_556
Cl1 C32 Cl1 Cl1 -72.3(5) 3_665 18_546
Cl1 C32 Cl1 Cl1 5.8(8) 2_655 18_546
Cl2 C32 Cl1 Cl1 146.7(5) . 18_546
Cl1 C32 Cl1 Cl1 78.0(9) 2_655 3_665
Cl2 C32 Cl1 Cl1 -141.0(4) . 3_665
Cl1 C32 Cl1 Cl1 -78.0(9) 3_665 2_655
Cl2 C32 Cl1 Cl1 141.0(4) . 2_655
