#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:19:04 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516429.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_4516429
loop_
_publ_author_name
'Katzsch, Felix'
'Gruber, Tobias'
'Weber, Edwin'
_publ_section_title
;
 Crystalline Inclusion of Wheel-and-Axle Diol Hosts Featuring
 Benzo[b]thiophene Units as a Lateral Construction Element
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5047
_journal_paper_doi               10.1021/acs.cgd.5b01034
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 O2 S4, 2(C4 H8 O2)'
_chemical_formula_sum            'C48 H42 O6 S4'
_chemical_formula_weight         843.06
_chemical_name_systematic
;
 '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen 1,4-dioxane disolvate'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.373(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3347(5)
_cell_length_b                   8.9162(3)
_cell_length_c                   18.2149(7)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.24
_cell_volume                     2001.53(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16425
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0469
_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)+(0.0647P)²+0.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                3004
_reflns_number_total             3929
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            4e.cif
_cod_data_source_block           feka_93_monop
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4516429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24444(8) 0.55018(11) 0.14851(6) 0.0288(3) Uani 0.746(3) 1 d P A 1
C2 C 0.3833(4) 0.4071(5) 0.0745(3) 0.0276(11) Uani 0.746(3) 1 d P A 1
H2A H 0.4139 0.3386 0.0413 0.033 Uiso 0.746(3) 1 calc PR A 1
S1B S 0.4119(3) 0.3708(4) 0.0581(2) 0.0311(10) Uani 0.254(3) 1 d P A 2
C2B C 0.2769(11) 0.5205(15) 0.1292(8) 0.037(3) Uani 0.254(3) 1 d PU A 2
H2B H 0.2090 0.5565 0.1447 0.044 Uiso 0.254(3) 1 calc PR A 2
S2 S 0.24182(13) 0.14030(16) 0.17022(8) 0.0238(4) Uani 0.616(4) 1 d P A 1
C10 C 0.0711(6) 0.0994(9) 0.0893(4) 0.0304(17) Uani 0.616(4) 1 d P A 1
H10A H 0.0169 0.1133 0.0514 0.036 Uiso 0.616(4) 1 calc PR A 1
S2B S 0.0406(3) 0.0918(3) 0.06924(16) 0.0261(7) Uani 0.384(4) 1 d P A 2
C10B C 0.2006(9) 0.1335(11) 0.1562(6) 0.035(3) Uani 0.384(4) 1 d P A 2
H10B H 0.2632 0.1793 0.1785 0.042 Uiso 0.384(4) 1 calc PR A 2
O1 O 0.23278(12) 0.25441(15) -0.01902(7) 0.0254(3) Uani 1 1 d . . .
H1 H 0.2619 0.1714 -0.0087 0.038 Uiso 1 1 calc R . .
C1 C 0.27748(16) 0.4138(2) 0.08267(11) 0.0224(4) Uani 1 1 d U . .
C3 C 0.45062(18) 0.5086(2) 0.11847(11) 0.0268(5) Uani 1 1 d . . .
C4 C 0.56218(19) 0.5380(3) 0.12382(13) 0.0343(5) Uani 1 1 d . A .
H4 H 0.6108 0.4817 0.0955 0.041 Uiso 1 1 calc R . .
C5 C 0.60080(19) 0.6484(3) 0.17016(14) 0.0360(6) Uani 1 1 d . . .
H5 H 0.6764 0.6690 0.1735 0.043 Uiso 1 1 calc R A .
C6 C 0.5307(2) 0.7310(3) 0.21232(13) 0.0370(6) Uani 1 1 d . A .
H6 H 0.5592 0.8060 0.2447 0.044 Uiso 1 1 calc R . .
C7 C 0.4212(2) 0.7056(3) 0.20785(13) 0.0376(6) Uani 1 1 d . . .
H7 H 0.3736 0.7636 0.2361 0.045 Uiso 1 1 calc R A .
C8 C 0.38063(18) 0.5930(2) 0.16102(12) 0.0293(5) Uani 1 1 d . A .
C9 C 0.15682(16) 0.1908(2) 0.09620(11) 0.0213(4) Uani 1 1 d . . .
C11 C 0.06401(17) -0.0223(2) 0.14231(11) 0.0253(5) Uani 1 1 d . . .
C12 C -0.00939(19) -0.1380(3) 0.15442(14) 0.0363(6) Uani 1 1 d . A .
H12 H -0.0702 -0.1533 0.1216 0.044 Uiso 1 1 calc R . .
C13 C 0.0076(2) -0.2288(3) 0.21426(14) 0.0396(6) Uani 1 1 d . . .
H13 H -0.0421 -0.3076 0.2229 0.047 Uiso 1 1 calc R A .
C14 C 0.0963(2) -0.2079(2) 0.26281(13) 0.0354(6) Uani 1 1 d . A .
H14 H 0.1062 -0.2721 0.3042 0.042 Uiso 1 1 calc R . .
C15 C 0.16973(19) -0.0955(3) 0.25156(12) 0.0309(5) Uani 1 1 d . . .
H15 H 0.2302 -0.0813 0.2848 0.037 Uiso 1 1 calc R A .
C16 C 0.15415(17) -0.0024(2) 0.19036(12) 0.0249(5) Uani 1 1 d . A .
C17 C 0.18949(16) 0.3172(2) 0.04553(11) 0.0218(4) Uani 1 1 d . A .
C18 C 0.09034(16) 0.4122(2) 0.02171(11) 0.0205(4) Uani 1 1 d . . .
C19 C 0.01330(17) 0.4526(2) 0.07204(11) 0.0232(4) Uani 1 1 d . A .
H19 H 0.0221 0.4207 0.1217 0.028 Uiso 1 1 calc R . .
C20 C -0.07617(17) 0.5389(2) 0.05042(11) 0.0226(4) Uani 1 1 d . . .
H20 H -0.1282 0.5647 0.0853 0.027 Uiso 1 1 calc R A .
O1G O 0.3629(2) 1.0087(3) 0.99784(15) 0.0361(5) Uani 0.631(2) 1 d P B 1
C1G C 0.3975(11) 0.9895(11) 0.9246(6) 0.046(2) Uani 0.631(2) 1 d P B 1
H1G1 H 0.4614 0.9224 0.9249 0.056 Uiso 0.631(2) 1 calc PR B 1
H1G2 H 0.4188 1.0876 0.9043 0.056 Uiso 0.631(2) 1 calc PR B 1
O2G O 0.2804(3) 0.7808(3) 0.90463(17) 0.0574(8) Uani 0.631(2) 1 d P B 1
C2G C 0.3087(16) 0.924(2) 0.8780(13) 0.059(3) Uani 0.631(2) 1 d P B 1
H2G1 H 0.2446 0.9910 0.8780 0.071 Uiso 0.631(2) 1 calc PR B 1
H2G2 H 0.3320 0.9153 0.8268 0.071 Uiso 0.631(2) 1 calc PR B 1
C3G C 0.2494(13) 0.809(3) 0.9786(12) 0.057(3) Uani 0.631(2) 1 d P B 1
H3G1 H 0.2247 0.7139 1.0001 0.069 Uiso 0.631(2) 1 calc PR B 1
H3G2 H 0.1870 0.8791 0.9768 0.069 Uiso 0.631(2) 1 calc PR B 1
C4G C 0.3346(8) 0.8722(6) 1.0269(4) 0.0420(12) Uani 0.631(2) 1 d P B 1
H4G1 H 0.3080 0.8857 1.0771 0.050 Uiso 0.631(2) 1 calc PR B 1
H4G2 H 0.3982 0.8044 1.0298 0.050 Uiso 0.631(2) 1 calc PR B 1
O1GB O 0.4240(4) 0.8379(4) 0.9547(3) 0.0361(5) Uani 0.369(2) 1 d P B 2
O2GB O 0.2138(5) 0.9589(6) 0.9329(3) 0.0574(8) Uani 0.369(2) 1 d P B 2
C1GB C 0.4065(17) 0.958(2) 0.9065(10) 0.040(3) Uani 0.369(2) 1 d P B 2
H1G3 H 0.4587 0.9528 0.8667 0.048 Uiso 0.369(2) 1 calc PR B 2
H1G4 H 0.4188 1.0538 0.9332 0.048 Uiso 0.369(2) 1 calc PR B 2
C2GB C 0.291(3) 0.955(4) 0.873(2) 0.059(3) Uani 0.369(2) 1 d P B 2
H2G3 H 0.2790 1.0417 0.8404 0.071 Uiso 0.369(2) 1 calc PR B 2
H2G4 H 0.2799 0.8620 0.8441 0.071 Uiso 0.369(2) 1 calc PR B 2
C3GB C 0.225(3) 0.818(5) 0.978(2) 0.057(3) Uani 0.369(2) 1 d P B 2
H3G3 H 0.2169 0.7276 0.9469 0.069 Uiso 0.369(2) 1 calc PR B 2
H3G4 H 0.1710 0.8152 1.0167 0.069 Uiso 0.369(2) 1 calc PR B 2
C4GB C 0.3394(14) 0.8342(14) 1.0103(7) 0.0420(12) Uani 0.369(2) 1 d P B 2
H4G3 H 0.3441 0.9276 1.0397 0.050 Uiso 0.369(2) 1 calc PR B 2
H4G4 H 0.3546 0.7491 1.0442 0.050 Uiso 0.369(2) 1 calc PR B 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
_geom_angle_site_symmetry_1
C8 S1 C1 89.50(11) .
C1 C2 C3 117.2(4) .
C1 C2 H2A 121.4 .
C3 C2 H2A 121.4 .
C3 S1B C1 85.5(2) .
C1 C2B C8 122.7(11) .
C1 C2B H2B 118.6 .
C8 C2B H2B 118.6 .
C16 S2 C9 89.58(12) .
C9 C10 C11 117.4(5) .
C9 C10 H10A 121.3 .
C11 C10 H10A 121.3 .
C11 S2B C9 88.35(16) .
C9 C10B C16 121.1(8) .
C9 C10B H10B 119.4 .
C16 C10B H10B 119.4 .
C17 O1 H1 109.5 .
C2B C1 C2 98.1(6) .
C2B C1 C17 134.0(6) .
C2 C1 C17 127.9(3) .
C2 C1 S1 111.3(2) .
C17 C1 S1 120.71(15) .
C2B C1 S1B 111.1(6) .
C17 C1 S1B 114.96(18) .
S1 C1 S1B 124.25(17) .
C4 C3 C8 119.1(2) .
C4 C3 C2 134.1(3) .
C8 C3 C2 106.8(3) .
C4 C3 S1B 115.4(2) .
C8 C3 S1B 125.5(2) .
C5 C4 C3 119.6(2) .
C5 C4 H4 120.2 .
C3 C4 H4 120.2 .
C4 C5 C6 120.8(2) .
C4 C5 H5 119.6 .
C6 C5 H5 119.6 .
C7 C6 C5 121.0(2) .
C7 C6 H6 119.5 .
C5 C6 H6 119.5 .
C6 C7 C8 118.9(2) .
C6 C7 H7 120.6 .
C8 C7 H7 120.6 .
C7 C8 C3 120.7(2) .
C7 C8 C2B 144.1(6) .
C3 C8 C2B 95.1(6) .
C7 C8 S1 124.13(19) .
C3 C8 S1 115.19(18) .
C10B C9 C10 98.0(5) .
C10B C9 C17 133.5(5) .
C10 C9 C17 128.5(3) .
C10 C9 S2 111.5(3) .
C17 C9 S2 119.83(15) .
C10B C9 S2B 110.3(5) .
C17 C9 S2B 116.18(17) .
S2 C9 S2B 123.62(15) .
C12 C11 C16 119.9(2) .
C12 C11 C10 135.4(3) .
C16 C11 C10 104.6(3) .
C12 C11 S2B 118.6(2) .
C16 C11 S2B 121.51(19) .
C13 C12 C11 119.0(2) .
C13 C12 H12 120.5 .
C11 C12 H12 120.5 .
C12 C13 C14 121.2(2) .
C12 C13 H13 119.4 .
C14 C13 H13 119.4 .
C15 C14 C13 120.7(2) .
C15 C14 H14 119.7 .
C13 C14 H14 119.7 .
C14 C15 C16 118.9(2) .
C14 C15 H15 120.5 .
C16 C15 H15 120.5 .
C15 C16 C11 120.3(2) .
C15 C16 C10B 140.8(5) .
C11 C16 C10B 98.7(5) .
C15 C16 S2 122.91(18) .
C11 C16 S2 116.81(17) .
O1 C17 C1 107.71(16) .
O1 C17 C9 109.06(16) .
C1 C17 C9 110.57(16) .
O1 C17 C18 107.74(16) .
C1 C17 C18 111.04(16) .
C9 C17 C18 110.61(16) .
C20 C18 C19 118.58(18) 3_565
C20 C18 C17 120.54(18) 3_565
C19 C18 C17 120.87(18) .
C20 C19 C18 120.78(18) .
C20 C19 H19 119.6 .
C18 C19 H19 119.6 .
C18 C20 C19 120.64(19) 3_565
C18 C20 H20 119.7 3_565
C19 C20 H20 119.7 .
C4G O1G C1G 110.1(5) .
O1G C1G C2G 110.0(12) .
O1G C1G H1G1 109.7 .
C2G C1G H1G1 109.7 .
O1G C1G H1G2 109.7 .
C2G C1G H1G2 109.7 .
H1G1 C1G H1G2 108.2 .
C2G O2G C3G 103.9(13) .
O2G C2G C1G 110.3(13) .
O2G C2G H2G1 109.6 .
C1G C2G H2G1 109.6 .
O2G C2G H2G2 109.6 .
C1G C2G H2G2 109.6 .
H2G1 C2G H2G2 108.1 .
O2G C3G C4G 114.9(12) .
O2G C3G H3G1 108.5 .
C4G C3G H3G1 108.5 .
O2G C3G H3G2 108.5 .
C4G C3G H3G2 108.5 .
H3G1 C3G H3G2 107.5 .
O1G C4G C3G 107.2(10) .
O1G C4G H4G1 110.3 .
C3G C4G H4G1 110.3 .
O1G C4G H4G2 110.3 .
C3G C4G H4G2 110.3 .
H4G1 C4G H4G2 108.5 .
C1GB O1GB C4GB 110.6(9) .
C2GB O2GB C3GB 109.4(19) .
O1GB C1GB C2GB 110(2) .
O1GB C1GB H1G3 109.6 .
C2GB C1GB H1G3 109.6 .
O1GB C1GB H1G4 109.6 .
C2GB C1GB H1G4 109.6 .
H1G3 C1GB H1G4 108.1 .
O2GB C2GB C1GB 109(3) .
O2GB C2GB H2G3 109.8 .
C1GB C2GB H2G3 109.8 .
O2GB C2GB H2G4 109.8 .
C1GB C2GB H2G4 109.8 .
H2G3 C2GB H2G4 108.2 .
O2GB C3GB C4GB 101(2) .
O2GB C3GB H3G3 111.5 .
C4GB C3GB H3G3 111.5 .
O2GB C3GB H3G4 111.5 .
C4GB C3GB H3G4 111.5 .
H3G3 C3GB H3G4 109.3 .
O1GB C4GB C3GB 114.0(18) .
O1GB C4GB H4G3 108.8 .
C3GB C4GB H4G3 108.8 .
O1GB C4GB H4G4 108.8 .
C3GB C4GB H4G4 108.8 .
H4G3 C4GB H4G4 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C8 1.728(2) .
S1 C1 1.768(2) .
C2 C1 1.321(5) .
C2 C3 1.447(5) .
C2 H2A 0.9500 .
S1B C3 1.703(4) .
S1B C1 1.776(4) .
C2B C1 1.275(15) .
C2B C8 1.526(13) .
C2B H2B 0.9500 .
S2 C16 1.719(2) .
S2 C9 1.733(2) .
C10 C9 1.336(8) .
C10 C11 1.457(8) .
C10 H10A 0.9500 .
S2B C11 1.690(3) .
S2B C9 1.737(3) .
C10B C9 1.303(11) .
C10B C16 1.488(11) .
C10B H10B 0.9500 .
O1 C17 1.426(2) .
O1 H1 0.8400 .
C1 C17 1.522(3) .
C3 C4 1.400(3) .
C3 C8 1.403(3) .
C4 C5 1.370(3) .
C4 H4 0.9500 .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.368(3) .
C6 H6 0.9500 .
C7 C8 1.397(3) .
C7 H7 0.9500 .
C9 C17 1.522(3) .
C11 C12 1.396(3) .
C11 C16 1.397(3) .
C12 C13 1.367(3) .
C12 H12 0.9500 .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C15 1.371(3) .
C14 H14 0.9500 .
C15 C16 1.397(3) .
C15 H15 0.9500 .
C17 C18 1.535(3) .
C18 C20 1.389(3) 3_565
C18 C19 1.395(3) .
C19 C20 1.389(3) .
C19 H19 0.9500 .
C20 C18 1.389(3) 3_565
C20 H20 0.9500 .
O1G C4G 1.378(8) .
O1G C1G 1.428(9) .
C1G C2G 1.48(3) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
O2G C2G 1.416(19) .
O2G C3G 1.44(2) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
C3G C4G 1.46(2) .
C3G H3G1 0.9900 .
C3G H3G2 0.9900 .
C4G H4G1 0.9900 .
C4G H4G2 0.9900 .
O1GB C1GB 1.40(2) .
O1GB C4GB 1.485(16) .
O2GB C2GB 1.47(4) .
O2GB C3GB 1.50(4) .
C1GB C2GB 1.52(5) .
C1GB H1G3 0.9900 .
C1GB H1G4 0.9900 .
C2GB H2G3 0.9900 .
C2GB H2G4 0.9900 .
C3GB C4GB 1.52(4) .
C3GB H3G3 0.9900 .
C3GB H3G4 0.9900 .
C4GB H4G3 0.9900 .
C4GB H4G4 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1G 0.84 1.91 2.726(3) 162.4 1_544
O1 H1 O2GB 0.84 2.24 2.783(5) 122.5 1_544
C4 H4 O2G 0.95 2.70 3.493(4) 141.6 3_666
C5 H5 S2 0.95 2.99 3.429(3) 109.7 2_655
C7 H7 C15 0.95 2.84 3.689(3) 149.9 1_565
C20 H20 O1 0.95 2.37 2.714(2) 101.1 3_565
C1G H1G1 O1G 0.99 2.61 3.223(15) 120.3 3_677
C13 H13 Cg6 0.95 2.83 3.758(2) 166.8 2_545
C1G H1G2 Cg5 0.99 2.65 3.594(11) 159.1 3_676
C4G H4G1 Cg4 0.99 2.98 3.722(7) 132.8 1_566
C4GB H4G4 Cg3 0.99 2.63 3.598(15) 164.6 1_556
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
C8 C2B C1 C2 -3.2(10) . .
C8 C2B C1 C17 176.4(4) . .
C8 C2B C1 S1 168(3) . .
C8 C2B C1 S1B -2.9(12) . .
C3 C2 C1 C2B 1.8(7) . .
C3 C2 C1 C17 -177.8(2) . .
C3 C2 C1 S1 -0.4(4) . .
C3 C2 C1 S1B -176.6(18) . .
C8 S1 C1 C2B -9(3) . .
C8 S1 C1 C2 0.5(3) . .
C8 S1 C1 C17 178.13(17) . .
C8 S1 C1 S1B 1.6(2) . .
C3 S1B C1 C2B 0.9(7) . .
C3 S1B C1 C2 2.6(13) . .
C3 S1B C1 C17 -178.46(17) . .
C3 S1B C1 S1 -1.7(3) . .
C1 C2 C3 C4 -177.7(3) . .
C1 C2 C3 C8 0.0(4) . .
C1 C2 C3 S1B 177.5(13) . .
C1 S1B C3 C4 -177.88(19) . .
C1 S1B C3 C8 1.3(3) . .
C1 S1B C3 C2 -1.6(9) . .
C8 C3 C4 C5 -0.2(3) . .
C2 C3 C4 C5 177.4(3) . .
S1B C3 C4 C5 179.0(2) . .
C3 C4 C5 C6 0.5(3) . .
C4 C5 C6 C7 -1.0(4) . .
C5 C6 C7 C8 1.2(4) . .
C6 C7 C8 C3 -0.9(3) . .
C6 C7 C8 C2B -174.5(8) . .
C6 C7 C8 S1 -178.91(18) . .
C4 C3 C8 C7 0.4(3) . .
C2 C3 C8 C7 -177.8(3) . .
S1B C3 C8 C7 -178.8(2) . .
C4 C3 C8 C2B 176.6(5) . .
C2 C3 C8 C2B -1.5(5) . .
S1B C3 C8 C2B -2.5(5) . .
C4 C3 C8 S1 178.58(17) . .
C2 C3 C8 S1 0.4(3) . .
S1B C3 C8 S1 -0.5(3) . .
C1 C2B C8 C7 177.8(4) . .
C1 C2B C8 C3 3.3(10) . .
C1 C2B C8 S1 -172(2) . .
C1 S1 C8 C7 177.6(2) . .
C1 S1 C8 C3 -0.57(18) . .
C1 S1 C8 C2B 5.1(14) . .
C16 C10B C9 C10 4.2(9) . .
C16 C10B C9 C17 -173.9(4) . .
C16 C10B C9 S2 -162(3) . .
C16 C10B C9 S2B 2.7(9) . .
C11 C10 C9 C10B -3.9(7) . .
C11 C10 C9 C17 174.4(3) . .
C11 C10 C9 S2 -0.4(7) . .
C11 C10 C9 S2B 169(3) . .
C16 S2 C9 C10B 13(2) . .
C16 S2 C9 C10 -1.4(4) . .
C16 S2 C9 C17 -176.68(16) . .
C16 S2 C9 S2B -3.9(2) . .
C11 S2B C9 C10B -1.1(5) . .
C11 S2B C9 C10 -8.0(19) . .
C11 S2B C9 C17 176.23(17) . .
C11 S2B C9 S2 3.3(2) . .
C9 C10 C11 C12 179.7(3) . .
C9 C10 C11 C16 2.4(7) . .
C9 C10 C11 S2B -172.1(19) . .
C9 S2B C11 C12 178.86(19) . .
C9 S2B C11 C16 -0.8(3) . .
C9 S2B C11 C10 5.4(13) . .
C16 C11 C12 C13 1.1(3) . .
C10 C11 C12 C13 -175.9(5) . .
S2B C11 C12 C13 -178.6(2) . .
C11 C12 C13 C14 -0.1(3) . .
C12 C13 C14 C15 -0.4(4) . .
C13 C14 C15 C16 -0.2(3) . .
C14 C15 C16 C11 1.2(3) . .
C14 C15 C16 C10B 174.9(7) . .
C14 C15 C16 S2 -179.16(17) . .
C12 C11 C16 C15 -1.6(3) . .
C10 C11 C16 C15 176.2(4) . .
S2B C11 C16 C15 178.1(2) . .
C12 C11 C16 C10B -177.6(4) . .
C10 C11 C16 C10B 0.2(5) . .
S2B C11 C16 C10B 2.1(5) . .
C12 C11 C16 S2 178.68(17) . .
C10 C11 C16 S2 -3.5(4) . .
S2B C11 C16 S2 -1.6(3) . .
C9 C10B C16 C15 -177.5(4) . .
C9 C10B C16 C11 -3.0(9) . .
C9 C10B C16 S2 166(2) . .
C9 S2 C16 C15 -176.68(19) . .
C9 S2 C16 C11 3.01(18) . .
C9 S2 C16 C10B -8.7(13) . .
C2B C1 C17 O1 159.7(8) . .
C2 C1 C17 O1 -20.8(4) . .
S1 C1 C17 O1 162.05(13) . .
S1B C1 C17 O1 -21.1(2) . .
C2B C1 C17 C9 -81.2(8) . .
C2 C1 C17 C9 98.3(3) . .
S1 C1 C17 C9 -78.88(19) . .
S1B C1 C17 C9 98.0(2) . .
C2B C1 C17 C18 42.0(8) . .
C2 C1 C17 C18 -138.6(3) . .
S1 C1 C17 C18 44.3(2) . .
S1B C1 C17 C18 -138.8(2) . .
C10B C9 C17 O1 103.2(7) . .
C10 C9 C17 O1 -74.5(5) . .
S2 C9 C17 O1 99.98(18) . .
S2B C9 C17 O1 -73.3(2) . .
C10B C9 C17 C1 -15.1(7) . .
C10 C9 C17 C1 167.3(5) . .
S2 C9 C17 C1 -18.3(2) . .
S2B C9 C17 C1 168.46(18) . .
C10B C9 C17 C18 -138.5(7) . .
C10 C9 C17 C18 43.9(5) . .
S2 C9 C17 C18 -141.71(16) . .
S2B C9 C17 C18 45.0(2) . .
O1 C17 C18 C20 -19.1(2) . 3_565
C1 C17 C18 C20 98.6(2) . 3_565
C9 C17 C18 C20 -138.27(19) . 3_565
O1 C17 C18 C19 161.59(18) . .
C1 C17 C18 C19 -80.7(2) . .
C9 C17 C18 C19 42.5(2) . .
C20 C18 C19 C20 0.5(3) 3_565 .
C17 C18 C19 C20 179.78(18) . .
C18 C19 C20 C18 -0.5(3) . 3_565
C4G O1G C1G C2G 60.2(11) . .
C3G O2G C2G C1G 58.8(14) . .
O1G C1G C2G O2G -61.7(14) . .
C2G O2G C3G C4G -61.2(16) . .
C1G O1G C4G C3G -57.8(11) . .
O2G C3G C4G O1G 61.7(15) . .
C4GB O1GB C1GB C2GB -53.2(19) . .
C3GB O2GB C2GB C1GB -65(3) . .
O1GB C1GB C2GB O2GB 58(2) . .
C2GB O2GB C3GB C4GB 64(3) . .
C1GB O1GB C4GB C3GB 60(2) . .
O2GB C3GB C4GB O1GB -62(2) . .
