#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/43/2224315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224315
loop_
_publ_author_name
'Li, Xiong'
'Han, Hong-Wei'
'Meng, Xiang-Gao'
_publ_section_title
5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene
_journal_coeditor_code           IS2455
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3007
_journal_paper_doi               10.1107/S1600536809043992
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C52 H56 O4 S4'
_chemical_formula_moiety         'C52 H56 O4 S4'
_chemical_formula_sum            'C52 H56 O4 S4'
_chemical_formula_weight         873.21
_chemical_name_systematic
;
5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-
tetrathiacalix[4]arene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5662(11)
_cell_length_b                   19.1815(16)
_cell_length_c                   18.1595(15)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.24
_cell_volume                     4725.4(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3° wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26256
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+2.5666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                4543
_reflns_number_total             5115
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2455.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224315
_cod_database_fobs_code          2224315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.48682(12) 0.76830(9) 0.14123(9) 0.0244(3) Uani d . 1 . .
C C2 0.43521(13) 0.72657(8) 0.19086(9) 0.0248(3) Uani d . 1 . .
C C3 0.33290(13) 0.72817(8) 0.19175(10) 0.0250(3) Uani d . 1 . .
H H3 0.2988 0.6999 0.2261 0.030 Uiso calc R 1 . .
C C4 0.27892(13) 0.77027(8) 0.14345(9) 0.0241(3) Uani d . 1 A .
C C5 0.33161(13) 0.81294(9) 0.09602(9) 0.0251(3) Uani d . 1 . .
H H5 0.2967 0.8431 0.0636 0.030 Uiso calc R 1 . .
C C6 0.43391(13) 0.81261(9) 0.09481(9) 0.0248(3) Uani d . 1 . .
C C7 0.16650(13) 0.77476(10) 0.14820(11) 0.0318(4) Uani d D 1 . .
C C8 0.1182(5) 0.7075(3) 0.1744(7) 0.0491(19) Uani d PDU 0.59(2) A 1
H H8A 0.1436 0.6955 0.2234 0.074 Uiso calc PR 0.59(2) A 1
H H8B 0.1334 0.6698 0.1399 0.074 Uiso calc PR 0.59(2) A 1
H H8C 0.0467 0.7140 0.1766 0.074 Uiso calc PR 0.59(2) A 1
C C9 0.1460(6) 0.8308(4) 0.2071(4) 0.0514(19) Uani d PDU 0.59(2) A 1
H H9A 0.0747 0.8376 0.2116 0.077 Uiso calc PR 0.59(2) A 1
H H9B 0.1769 0.8748 0.1925 0.077 Uiso calc PR 0.59(2) A 1
H H9C 0.1733 0.8156 0.2545 0.077 Uiso calc PR 0.59(2) A 1
C C10 0.1194(11) 0.7981(8) 0.0760(5) 0.055(3) Uani d PDU 0.59(2) A 1
H H10A 0.0477 0.8001 0.0816 0.083 Uiso calc PR 0.59(2) A 1
H H10B 0.1360 0.7649 0.0370 0.083 Uiso calc PR 0.59(2) A 1
H H10C 0.1443 0.8445 0.0629 0.083 Uiso calc PR 0.59(2) A 1
C C11 0.50988(12) 0.96579(8) 0.14291(9) 0.0224(3) Uani d . 1 . .
C C12 0.56075(13) 0.92436(9) 0.09304(9) 0.0239(3) Uani d . 1 . .
C C13 0.66255(13) 0.92995(9) 0.08692(9) 0.0241(3) Uani d . 1 . .
H H13 0.6960 0.9012 0.0526 0.029 Uiso calc R 1 . .
C C14 0.71670(12) 0.97671(9) 0.12982(9) 0.0231(3) Uani d . 1 . .
C C15 0.66507(13) 1.01550(9) 0.18251(9) 0.0243(3) Uani d . 1 . .
H H15 0.7004 1.0460 0.2143 0.029 Uiso calc R 1 . .
C C16 0.56335(13) 1.01026(8) 0.18924(9) 0.0232(3) Uani d . 1 . .
C C17 0.82759(13) 0.98826(10) 0.11823(10) 0.0276(4) Uani d . 1 . .
C C18 0.87520(15) 0.92647(11) 0.07943(13) 0.0395(5) Uani d . 1 . .
H H18A 0.8647 0.8841 0.1084 0.059 Uiso calc R 1 . .
H H18B 0.9461 0.9349 0.0744 0.059 Uiso calc R 1 . .
H H18C 0.8454 0.9207 0.0305 0.059 Uiso calc R 1 . .
C C19 0.88093(15) 1.00021(14) 0.19170(12) 0.0432(5) Uani d . 1 . .
H H19A 0.8561 1.0430 0.2146 0.065 Uiso calc R 1 . .
H H19B 0.9519 1.0048 0.1831 0.065 Uiso calc R 1 . .
H H19C 0.8689 0.9605 0.2245 0.065 Uiso calc R 1 . .
C C20 0.83994(16) 1.05423(11) 0.07084(12) 0.0388(5) Uani d . 1 . .
H H20A 0.8068 1.0475 0.0233 0.058 Uiso calc R 1 . .
H H20B 0.9102 1.0630 0.0629 0.058 Uiso calc R 1 . .
H H20C 0.8107 1.0942 0.0962 0.058 Uiso calc R 1 . .
C C21 0.62688(15) 0.71823(12) 0.08857(12) 0.0418(5) Uani d . 1 . .
H H21A 0.6097 0.7331 0.0379 0.050 Uiso calc R 1 . .
H H21B 0.5977 0.6717 0.0971 0.050 Uiso calc R 1 . .
C C22 0.73363(16) 0.71483(12) 0.09731(13) 0.0439(5) Uani d . 1 . .
C C23 0.81945(18) 0.70994(15) 0.10290(16) 0.0587(7) Uani d . 1 . .
H H23 0.8890 0.7060 0.1074 0.070 Uiso calc R 1 . .
C C24 0.36289(14) 1.01176(11) 0.09750(11) 0.0363(5) Uani d . 1 . .
H H24A 0.3718 0.9956 0.0462 0.044 Uiso calc R 1 . .
H H24B 0.3943 1.0581 0.1026 0.044 Uiso calc R 1 . .
C C25 0.25865(15) 1.01698(11) 0.11376(10) 0.0372(4) Uani d . 1 . .
C C26 0.17363(17) 1.02289(16) 0.12435(13) 0.0557(7) Uani d . 1 . .
H H26 0.1050 1.0277 0.1329 0.067 Uiso calc R 1 . .
O O1 0.58854(9) 0.76737(7) 0.14086(7) 0.0292(3) Uani d . 1 . .
O O2 0.40865(8) 0.96324(6) 0.14765(6) 0.0253(3) Uani d . 1 . .
S S1 0.5000 0.66803(3) 0.2500 0.02986(16) Uani d S 1 . .
S S2 0.49578(3) 0.86815(2) 0.03174(2) 0.02872(14) Uani d . 1 . .
S S3 0.5000 1.06748(3) 0.2500 0.02795(16) Uani d S 1 . .
C C8' 0.1289(8) 0.6988(4) 0.1405(11) 0.057(3) Uani d PDU 0.41(2) A 2
H H8'1 0.1543 0.6708 0.1816 0.085 Uiso calc PR 0.41(2) A 2
H H8'2 0.1520 0.6791 0.0940 0.085 Uiso calc PR 0.41(2) A 2
H H8'3 0.0567 0.6985 0.1412 0.085 Uiso calc PR 0.41(2) A 2
C C9' 0.1361(14) 0.8091(11) 0.2190(6) 0.085(5) Uani d PDU 0.41(2) A 2
H H9'1 0.0661 0.8215 0.2162 0.128 Uiso calc PR 0.41(2) A 2
H H9'2 0.1754 0.8513 0.2269 0.128 Uiso calc PR 0.41(2) A 2
H H9'3 0.1469 0.7768 0.2601 0.128 Uiso calc PR 0.41(2) A 2
C C10' 0.1209(12) 0.8110(9) 0.0812(7) 0.032(2) Uani d PDU 0.41(2) A 2
H H10D 0.0491 0.8060 0.0825 0.048 Uiso calc PR 0.41(2) A 2
H H10E 0.1462 0.7896 0.0361 0.048 Uiso calc PR 0.41(2) A 2
H H10F 0.1383 0.8606 0.0820 0.048 Uiso calc PR 0.41(2) 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C6 . . 121.07(15) ?
O1 C1 C2 . . 120.09(15) ?
C6 C1 C2 . . 118.78(15) ?
C3 C2 C1 . . 120.03(16) ?
C3 C2 S1 . . 119.73(13) ?
C1 C2 S1 . . 120.17(13) ?
C2 C3 C4 . . 121.70(16) ?
C2 C3 H3 . . 119.1 ?
C4 C3 H3 . . 119.1 ?
C5 C4 C3 . . 117.41(16) ?
C5 C4 C7 . . 121.24(16) ?
C3 C4 C7 . . 121.05(15) ?
C6 C5 C4 . . 121.70(17) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C1 . . 120.30(16) ?
C5 C6 S2 . . 118.91(14) ?
C1 C6 S2 . . 120.78(13) ?
C10 C7 C8 . . 109.8(7) ?
C9' C7 C10' . . 111.7(10) ?
C9' C7 C4 . . 110.6(8) ?
C10 C7 C4 . . 112.4(6) ?
C8 C7 C4 . . 113.6(3) ?
C10' C7 C4 . . 112.2(7) ?
C10 C7 C9 . . 108.3(7) ?
C8 C7 C9 . . 107.1(4) ?
C4 C7 C9 . . 105.3(4) ?
C9' C7 C8' . . 113.3(7) ?
C10' C7 C8' . . 103.0(8) ?
C4 C7 C8' . . 105.6(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
O2 C11 C12 . . 121.30(14) ?
O2 C11 C16 . . 119.83(15) ?
C12 C11 C16 . . 118.86(15) ?
C13 C12 C11 . . 120.35(15) ?
C13 C12 S2 . . 119.00(13) ?
C11 C12 S2 . . 120.50(13) ?
C12 C13 C14 . . 121.66(16) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C13 C14 C15 . . 117.30(15) ?
C13 C14 C17 . . 121.93(15) ?
C15 C14 C17 . . 120.71(15) ?
C16 C15 C14 . . 121.48(15) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C11 . . 120.17(15) ?
C15 C16 S3 . . 119.57(13) ?
C11 C16 S3 . . 119.89(13) ?
C18 C17 C19 . . 108.66(17) ?
C18 C17 C14 . . 111.68(15) ?
C19 C17 C14 . . 111.07(15) ?
C18 C17 C20 . . 109.41(16) ?
C19 C17 C20 . . 108.15(16) ?
C14 C17 C20 . . 107.78(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C21 C22 . . 108.74(17) ?
O1 C21 H21A . . 109.9 ?
C22 C21 H21A . . 109.9 ?
O1 C21 H21B . . 109.9 ?
C22 C21 H21B . . 109.9 ?
H21A C21 H21B . . 108.3 ?
C23 C22 C21 . . 177.6(3) ?
C22 C23 H23 . . 180.0 ?
O2 C24 C25 . . 109.43(15) ?
O2 C24 H24A . . 109.8 ?
C25 C24 H24A . . 109.8 ?
O2 C24 H24B . . 109.8 ?
C25 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C26 C25 C24 . . 177.2(2) ?
C25 C26 H26 . . 180.0 ?
C1 O1 C21 . . 112.21(13) ?
C11 O2 C24 . . 111.29(13) ?
C2 S1 C2 . 2_655 101.86(11) ?
C6 S2 C12 . . 101.19(7) ?
C16 S3 C16 . 2_655 103.93(11) ?
C7 C8' H8'1 . . 109.5 ?
C7 C8' H8'2 . . 109.5 ?
H8'1 C8' H8'2 . . 109.5 ?
C7 C8' H8'3 . . 109.5 ?
H8'1 C8' H8'3 . . 109.5 ?
H8'2 C8' H8'3 . . 109.5 ?
C7 C9' H9'1 . . 109.5 ?
C7 C9' H9'2 . . 109.5 ?
H9'1 C9' H9'2 . . 109.5 ?
C7 C9' H9'3 . . 109.5 ?
H9'1 C9' H9'3 . . 109.5 ?
H9'2 C9' H9'3 . . 109.5 ?
C7 C10' H10D . . 109.5 ?
C7 C10' H10E . . 109.5 ?
H10D C10' H10E . . 109.5 ?
C7 C10' H10F . . 109.5 ?
H10D C10' H10F . . 109.5 ?
H10E C10' H10F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.380(2) ?
C1 C6 . 1.393(2) ?
C1 C2 . 1.397(2) ?
C2 C3 . 1.389(2) ?
C2 S1 . 1.7815(18) ?
C3 C4 . 1.396(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.390(2) ?
C4 C7 . 1.531(2) ?
C5 C6 . 1.388(2) ?
C5 H5 . 0.9500 ?
C6 S2 . 1.7790(17) ?
C7 C9' . 1.505(8) ?
C7 C10 . 1.522(6) ?
C7 C8 . 1.524(5) ?
C7 C10' . 1.528(6) ?
C7 C9 . 1.543(5) ?
C7 C8' . 1.549(7) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 O2 . 1.377(2) ?
C11 C12 . 1.392(2) ?
C11 C16 . 1.398(2) ?
C12 C13 . 1.390(2) ?
C12 S2 . 1.7790(17) ?
C13 C14 . 1.394(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.403(2) ?
C14 C17 . 1.536(2) ?
C15 C16 . 1.390(2) ?
C15 H15 . 0.9500 ?
C16 S3 . 1.7815(17) ?
C17 C18 . 1.525(3) ?
C17 C19 . 1.531(3) ?
C17 C20 . 1.540(3) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 O1 . 1.438(2) ?
C21 C22 . 1.457(3) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.172(3) ?
C23 H23 . 0.9500 ?
C24 O2 . 1.440(2) ?
C24 C25 . 1.450(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.176(3) ?
C26 H26 . 0.9500 ?
S1 C2 2_655 1.7815(18) ?
S3 C16 2_655 1.7815(17) ?
C8' H8'1 . 0.9800 ?
C8' H8'2 . 0.9800 ?
C8' H8'3 . 0.9800 ?
C9' H9'1 . 0.9800 ?
C9' H9'2 . 0.9800 ?
C9' H9'3 . 0.9800 ?
C10' H10D . 0.9800 ?
C10' H10E . 0.9800 ?
C10' H10F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . 179.25(14) ?
C6 C1 C2 C3 . . . . 1.9(2) ?
O1 C1 C2 S1 . . . . -3.8(2) ?
C6 C1 C2 S1 . . . . 178.85(12) ?
C1 C2 C3 C4 . . . . 0.6(3) ?
S1 C2 C3 C4 . . . . -176.28(13) ?
C2 C3 C4 C5 . . . . -2.5(2) ?
C2 C3 C4 C7 . . . . -176.29(15) ?
C3 C4 C5 C6 . . . . 1.8(2) ?
C7 C4 C5 C6 . . . . 175.61(16) ?
C4 C5 C6 C1 . . . . 0.7(3) ?
C4 C5 C6 S2 . . . . 179.33(13) ?
O1 C1 C6 C5 . . . . -179.88(14) ?
C2 C1 C6 C5 . . . . -2.6(2) ?
O1 C1 C6 S2 . . . . 1.5(2) ?
C2 C1 C6 S2 . . . . 178.80(12) ?
C5 C4 C7 C9' . . . . -107.1(9) ?
C3 C4 C7 C9' . . . . 66.5(9) ?
C5 C4 C7 C10 . . . . 29.2(7) ?
C3 C4 C7 C10 . . . . -157.3(7) ?
C5 C4 C7 C8 . . . . 154.7(6) ?
C3 C4 C7 C8 . . . . -31.8(6) ?
C5 C4 C7 C10' . . . . 18.5(8) ?
C3 C4 C7 C10' . . . . -168.0(8) ?
C5 C4 C7 C9 . . . . -88.5(4) ?
C3 C4 C7 C9 . . . . 85.0(4) ?
C5 C4 C7 C8' . . . . 130.0(7) ?
C3 C4 C7 C8' . . . . -56.5(7) ?
O2 C11 C12 C13 . . . . 177.19(14) ?
C16 C11 C12 C13 . . . . -3.3(2) ?
O2 C11 C12 S2 . . . . 1.7(2) ?
C16 C11 C12 S2 . . . . -178.81(12) ?
C11 C12 C13 C14 . . . . -0.1(2) ?
S2 C12 C13 C14 . . . . 175.43(13) ?
C12 C13 C14 C15 . . . . 3.3(2) ?
C12 C13 C14 C17 . . . . -174.00(15) ?
C13 C14 C15 C16 . . . . -3.2(2) ?
C17 C14 C15 C16 . . . . 174.18(15) ?
C14 C15 C16 C11 . . . . -0.2(2) ?
C14 C15 C16 S3 . . . . -173.19(13) ?
O2 C11 C16 C15 . . . . -177.05(14) ?
C12 C11 C16 C15 . . . . 3.5(2) ?
O2 C11 C16 S3 . . . . -4.1(2) ?
C12 C11 C16 S3 . . . . 176.46(12) ?
C13 C14 C17 C18 . . . . -22.1(2) ?
C15 C14 C17 C18 . . . . 160.62(16) ?
C13 C14 C17 C19 . . . . -143.60(18) ?
C15 C14 C17 C19 . . . . 39.1(2) ?
C13 C14 C17 C20 . . . . 98.09(19) ?
C15 C14 C17 C20 . . . . -79.2(2) ?
C6 C1 O1 C21 . . . . -89.5(2) ?
C2 C1 O1 C21 . . . . 93.3(2) ?
C22 C21 O1 C1 . . . . -173.78(17) ?
C12 C11 O2 C24 . . . . -88.73(19) ?
C16 C11 O2 C24 . . . . 91.80(18) ?
C25 C24 O2 C11 . . . . -169.36(16) ?
C3 C2 S1 C2 . . . 2_655 -115.53(15) ?
C1 C2 S1 C2 . . . 2_655 67.56(12) ?
C5 C6 S2 C12 . . . . 116.61(14) ?
C1 C6 S2 C12 . . . . -64.77(15) ?
C13 C12 S2 C6 . . . . 123.77(14) ?
C11 C12 S2 C6 . . . . -60.69(15) ?
C15 C16 S3 C16 . . . 2_655 -123.33(16) ?
C11 C16 S3 C16 . . . 2_655 63.63(12) ?
