#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116973.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_7116973
loop_
_publ_author_name
'Michal Hucko'
'Hana Dvorakova'
'Vaclav Eigner'
'Pavel Lhotak'
_publ_section_title
;
 2,14-Dithiacalix[4]arene and its homooxa analogues: synthesis and dynamic
 NMR study of conformational behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              7051
_journal_paper_doi               10.1039/C5cc00819K
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         'C44 H56 O6 S2'
_chemical_formula_sum            'C44 H56 O6 S2'
_chemical_formula_weight         745.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2014-11-03 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                81.533(3)
_cell_angle_beta                 81.481(3)
_cell_angle_gamma                87.419(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2441(3)
_cell_length_b                   9.4374(3)
_cell_length_c                   11.5116(4)
_cell_measurement_reflns_used    11928
_cell_measurement_temperature    180
_cell_measurement_theta_max      76
_cell_measurement_theta_min      5
_cell_volume                     982.09(6)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20648
_diffrn_reflns_theta_full        67.676
_diffrn_reflns_theta_max         76.041
_diffrn_reflns_theta_min         4.739
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0007679
_refine_ls_shift/su_mean         0.0000414
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.112E+04 0.183E+04 0.106E+04 410. 82.0 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0890
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3471
_reflns_number_total             3952
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0453
_oxford_refine_ls_scale          6.68(11)
_oxford_reflns_number_all        3937
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c5cc00819k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        982.10(6)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7116973
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE O   (  17,X'S) H   ( 171,X'S) 
RIDE O   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 213,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 243,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 253,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   ( 120,X'S) H   (1203,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 121,X'S) H   (1211,X'S) H   (1213,X'S) H   (1212,X'S) 
RIDE C   ( 122,X'S) H   (1222,X'S) H   (1221,X'S) H   (1223,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(20) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(21) 
DISTANCE 1.540000 , 0.050000 = C(19) TO C(22) 
DISTANCE 2.340000 , 0.050000 = C(20) TO C(21) 
DISTANCE 2.340000 , 0.050000 = C(21) TO C(22) 
DISTANCE 2.340000 , 0.050000 = C(22) TO C(20) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(120) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(121) 
DISTANCE 1.540000 , 0.050000 = C(119) TO C(122) 
DISTANCE 2.340000 , 0.050000 = C(120) TO C(121) 
DISTANCE 2.340000 , 0.050000 = C(121) TO C(122) 
DISTANCE 2.340000 , 0.050000 = C(122) TO C(120) 
U(IJ)'S  0.0, 0.001000 = C(19) TO C(119) 
U(IJ)'S  0.0, 0.001000 = C(20) TO C(120) 
U(IJ)'S  0.0, 0.001000 = C(21) TO C(121) 
U(IJ)'S  0.0, 0.001000 = C(22) TO C(122) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.48220(18) 0.12110(17) 0.85613(13) 0.0240 1.0000 Uani . . . . . .
S2 S 0.28967(4) 0.14759(4) 0.85745(3) 0.0276 1.0000 Uani . . . . . .
C3 C 0.27646(17) 0.23527(17) 0.71128(14) 0.0242 1.0000 Uani . . . . . .
C4 C 0.27208(17) 0.38426(17) 0.68768(14) 0.0252 1.0000 Uani . . . . . .
C5 C 0.24960(18) 0.45680(17) 0.57706(14) 0.0252 1.0000 Uani . . . . . .
C6 C 0.23284(18) 0.37371(17) 0.48938(14) 0.0265 1.0000 Uani . . . . . .
C7 C 0.23886(18) 0.22458(17) 0.50931(14) 0.0258 1.0000 Uani . . . . . .
C8 C 0.2239(2) 0.13552(18) 0.41368(15) 0.0320 1.0000 Uani . . . . . .
O9 O 0.26738(15) 0.21825(12) 0.29986(10) 0.0329 1.0000 Uani . . . . . .
C10 C 0.2187(2) 0.16023(19) 0.20400(16) 0.0360 1.0000 Uani . . . . . .
C11 C 0.29659(19) 0.02224(17) 0.17635(14) 0.0266 1.0000 Uani . . . . . .
C12 C 0.22111(19) -0.08138(18) 0.13777(14) 0.0272 1.0000 Uani . . . . . .
C13 C 0.28987(18) -0.20443(17) 0.09808(14) 0.0250 1.0000 Uani . . . . . .
C14 C 0.43910(18) -0.22123(17) 0.10264(13) 0.0248 1.0000 Uani . . . . . .
C15 C 0.25940(18) 0.15529(17) 0.62145(15) 0.0257 1.0000 Uani . . . . . .
C16 C 0.44693(19) 0.00234(17) 0.17905(14) 0.0256 1.0000 Uani . . . . . .
O17 O 0.26133(16) 0.00919(12) 0.63793(11) 0.0380 1.0000 Uani . . . . . .
O18 O 0.52697(14) 0.10271(13) 0.21552(11) 0.0334 1.0000 Uani . . . . . .
C19 C 0.2416(3) 0.6212(6) 0.5560(5) 0.0273 0.8416 Uani D U . 1 1 .
C20 C 0.1251(3) 0.6772(2) 0.6486(2) 0.0353 0.8416 Uani D U . 1 1 .
C21 C 0.2044(4) 0.6824(2) 0.4336(2) 0.0472 0.8416 Uani D U . 1 1 .
C22 C 0.3923(3) 0.6763(3) 0.5683(3) 0.0438 0.8416 Uani D U . 1 1 .
C23 C 0.20100(19) -0.31341(18) 0.05329(15) 0.0292 1.0000 Uani . . . . . .
C24 C 0.1070(2) -0.2352(2) -0.03666(19) 0.0435 1.0000 Uani . . . . . .
C25 C 0.1002(3) -0.3924(3) 0.15700(19) 0.0505 1.0000 Uani . . . . . .
C26 C 0.2988(2) -0.4233(2) -0.0078(2) 0.0470 1.0000 Uani . . . . . .
C119 C 0.275(3) 0.619(4) 0.554(3) 0.0271 0.1584 Uani D U . 1 2 .
C120 C 0.1256(15) 0.6792(14) 0.5880(13) 0.0362 0.1584 Uani D U . 1 2 .
C121 C 0.3289(19) 0.6706(13) 0.4228(11) 0.0471 0.1584 Uani D U . 1 2 .
C122 C 0.3711(17) 0.6756(17) 0.6268(15) 0.0439 0.1584 Uani D U . 1 2 .
H41 H 0.2839 0.4392 0.7493 0.0309 1.0000 Uiso R . . . . .
H61 H 0.2193 0.4194 0.4123 0.0333 1.0000 Uiso R . . . . .
H81 H 0.2897 0.0513 0.4182 0.0383 1.0000 Uiso R . . . . .
H82 H 0.1214 0.1071 0.4185 0.0395 1.0000 Uiso R . . . . .
H101 H 0.2387 0.2334 0.1329 0.0450 1.0000 Uiso R . . . . .
H102 H 0.1099 0.1442 0.2239 0.0432 1.0000 Uiso R . . . . .
H141 H 0.4913 -0.3021 0.0761 0.0299 1.0000 Uiso R . . . . .
H121 H 0.1184 -0.0682 0.1382 0.0334 1.0000 Uiso R . . . . .
H241 H 0.0517 -0.3040 -0.0678 0.0655 1.0000 Uiso R . . . . .
H243 H 0.1720 -0.1842 -0.1032 0.0658 1.0000 Uiso R . . . . .
H242 H 0.0387 -0.1661 -0.0007 0.0667 1.0000 Uiso R . . . . .
H261 H 0.2367 -0.4879 -0.0360 0.0706 1.0000 Uiso R . . . . .
H262 H 0.3560 -0.4781 0.0512 0.0707 1.0000 Uiso R . . . . .
H263 H 0.3642 -0.3734 -0.0757 0.0710 1.0000 Uiso R . . . . .
H253 H 0.0354 -0.4568 0.1305 0.0759 1.0000 Uiso R . . . . .
H252 H 0.1580 -0.4503 0.2122 0.0754 1.0000 Uiso R . . . . .
H251 H 0.0374 -0.3249 0.2008 0.0754 1.0000 Uiso R . . . . .
H181 H 0.4655 0.1581 0.2460 0.0516 1.0000 Uiso R . . . . .
H171 H 0.2997 -0.0233 0.6976 0.0584 1.0000 Uiso R . . . . .
H203 H 0.1208 0.7790 0.6351 0.0422 0.8416 Uiso R . . 1 1 .
H201 H 0.1495 0.6456 0.7257 0.0422 0.8416 Uiso R . . 1 1 .
H202 H 0.0327 0.6411 0.6426 0.0422 0.8416 Uiso R . . 1 1 .
H211 H 0.2008 0.7841 0.4253 0.0562 0.8416 Uiso R . . 1 1 .
H213 H 0.2774 0.6520 0.3747 0.0562 0.8416 Uiso R . . 1 1 .
H212 H 0.1120 0.6488 0.4244 0.0562 0.8416 Uiso R . . 1 1 .
H222 H 0.3904 0.7781 0.5557 0.0527 0.8416 Uiso R . . 1 1 .
H221 H 0.4148 0.6428 0.6457 0.0527 0.8416 Uiso R . . 1 1 .
H223 H 0.4648 0.6416 0.5111 0.0527 0.8416 Uiso R . . 1 1 .
H1203 H 0.1319 0.7806 0.5752 0.0430 0.1584 Uiso R . . 1 2 .
H1201 H 0.0945 0.6476 0.6697 0.0430 0.1584 Uiso R . . 1 2 .
H1202 H 0.0571 0.6511 0.5423 0.0430 0.1584 Uiso R . . 1 2 .
H1211 H 0.3419 0.7711 0.4137 0.0560 0.1584 Uiso R . . 1 2 .
H1213 H 0.4196 0.6244 0.3988 0.0560 0.1584 Uiso R . . 1 2 .
H1212 H 0.2589 0.6506 0.3751 0.0560 0.1584 Uiso R . . 1 2 .
H1222 H 0.3780 0.7762 0.6035 0.0527 0.1584 Uiso R . . 1 2 .
H1221 H 0.3310 0.6564 0.7082 0.0527 0.1584 Uiso R . . 1 2 .
H1223 H 0.4658 0.6320 0.6151 0.0527 0.1584 Uiso R . . 1 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 2_656 C1 . C16 2_656 119.68(15) yes
C14 2_656 C1 . S2 . 119.44(12) yes
C16 2_656 C1 . S2 . 120.77(12) yes
C1 . S2 . C3 . 102.99(7) yes
S2 . C3 . C4 . 120.27(12) yes
S2 . C3 . C15 . 120.20(12) yes
C4 . C3 . C15 . 119.36(15) yes
C3 . C4 . C5 . 121.98(14) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 118.6 no
C4 . C5 . C6 . 117.19(15) yes
C4 . C5 . C19 . 120.2(2) yes
C6 . C5 . C19 . 122.6(2) yes
C4 . C5 . C6 . 117.19(15) yes
C4 . C5 . C119 . 117.3(11) yes
C6 . C5 . C119 . 124.4(12) yes
C5 . C6 . C7 . 122.38(15) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 118.0 no
C6 . C7 . C8 . 122.16(15) yes
C6 . C7 . C15 . 119.00(14) yes
C8 . C7 . C15 . 118.84(14) yes
C7 . C8 . O9 . 109.11(14) yes
C7 . C8 . H81 . 111.1 no
O9 . C8 . H81 . 106.2 no
C7 . C8 . H82 . 110.6 no
O9 . C8 . H82 . 108.7 no
H81 . C8 . H82 . 110.9 no
C8 . O9 . C10 . 113.18(14) yes
O9 . C10 . C11 . 114.16(14) yes
O9 . C10 . H101 . 106.4 no
C11 . C10 . H101 . 108.1 no
O9 . C10 . H102 . 108.7 no
C11 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.9 no
C10 . C11 . C12 . 119.69(15) yes
C10 . C11 . C16 . 120.99(15) yes
C12 . C11 . C16 . 119.08(14) yes
C11 . C12 . C13 . 122.73(16) yes
C11 . C12 . H121 . 118.5 no
C13 . C12 . H121 . 118.7 no
C12 . C13 . C14 . 116.66(15) yes
C12 . C13 . C23 . 120.30(15) yes
C14 . C13 . C23 . 123.04(14) yes
C1 2_656 C14 . C13 . 122.15(15) yes
C1 2_656 C14 . H141 . 117.7 no
C13 . C14 . H141 . 120.1 no
C3 . C15 . C7 . 120.08(15) yes
C3 . C15 . O17 . 122.82(15) yes
C7 . C15 . O17 . 117.10(14) yes
C11 . C16 . C1 2_656 119.64(14) yes
C11 . C16 . O18 . 121.28(14) yes
C1 2_656 C16 . O18 . 119.07(15) yes
C15 . O17 . H171 . 110.7 no
C16 . O18 . H181 . 105.2 no
C5 . C19 . C20 . 110.3(3) yes
C5 . C19 . C21 . 113.2(3) yes
C20 . C19 . C21 . 107.7(3) yes
C5 . C19 . C22 . 107.9(3) yes
C20 . C19 . C22 . 109.2(4) yes
C21 . C19 . C22 . 108.5(4) yes
C19 . C20 . H203 . 109.9 no
C19 . C20 . H201 . 109.3 no
H203 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.2 no
H203 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C19 . C21 . H211 . 109.8 no
C19 . C21 . H213 . 109.2 no
H211 . C21 . H213 . 109.5 no
C19 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 109.5 no
C19 . C22 . H222 . 109.6 no
C19 . C22 . H221 . 109.4 no
H222 . C22 . H221 . 109.5 no
C19 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
C13 . C23 . C24 . 109.73(14) yes
C13 . C23 . C25 . 109.71(14) yes
C24 . C23 . C25 . 108.60(17) yes
C13 . C23 . C26 . 112.20(15) yes
C24 . C23 . C26 . 107.87(16) yes
C25 . C23 . C26 . 108.65(17) yes
C23 . C24 . H241 . 110.6 no
C23 . C24 . H243 . 108.5 no
H241 . C24 . H243 . 108.2 no
C23 . C24 . H242 . 111.2 no
H241 . C24 . H242 . 109.3 no
H243 . C24 . H242 . 109.1 no
C23 . C25 . H253 . 111.8 no
C23 . C25 . H252 . 110.2 no
H253 . C25 . H252 . 107.8 no
C23 . C25 . H251 . 111.3 no
H253 . C25 . H251 . 107.3 no
H252 . C25 . H251 . 108.3 no
C23 . C26 . H261 . 108.5 no
C23 . C26 . H262 . 108.4 no
H261 . C26 . H262 . 109.9 no
C23 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.7 no
H262 . C26 . H263 . 110.9 no
C5 . C119 . C120 . 102.2(18) yes
C5 . C119 . C121 . 112(2) yes
C120 . C119 . C121 . 110(2) yes
C5 . C119 . C122 . 117(2) yes
C120 . C119 . C122 . 107(2) yes
C121 . C119 . C122 . 109(2) yes
C119 . C120 . H1203 . 107.3 no
C119 . C120 . H1201 . 109.1 no
H1203 . C120 . H1201 . 109.5 no
C119 . C120 . H1202 . 111.9 no
H1203 . C120 . H1202 . 109.5 no
H1201 . C120 . H1202 . 109.5 no
C119 . C121 . H1211 . 107.9 no
C119 . C121 . H1213 . 110.3 no
H1211 . C121 . H1213 . 109.5 no
C119 . C121 . H1212 . 110.2 no
H1211 . C121 . H1212 . 109.5 no
H1213 . C121 . H1212 . 109.5 no
C119 . C122 . H1222 . 108.4 no
C119 . C122 . H1221 . 109.8 no
H1222 . C122 . H1221 . 109.5 no
C119 . C122 . H1223 . 110.2 no
H1222 . C122 . H1223 . 109.5 no
H1221 . C122 . H1223 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C14 2_656 1.394(2) yes
C1 . C16 2_656 1.393(2) yes
C1 . S2 . 1.7842(17) yes
S2 . C3 . 1.7812(16) yes
C3 . C4 . 1.392(2) yes
C3 . C15 . 1.397(2) yes
C4 . C5 . 1.394(2) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.396(2) yes
C5 . C19 . 1.535(6) yes
C5 . C6 . 1.396(2) yes
C5 . C119 . 1.54(4) yes
C6 . C7 . 1.392(2) yes
C6 . H61 . 0.951 no
C7 . C8 . 1.505(2) yes
C7 . C15 . 1.394(2) yes
C8 . O9 . 1.435(2) yes
C8 . H81 . 0.979 no
C8 . H82 . 0.988 no
O9 . C10 . 1.4378(19) yes
C10 . C11 . 1.512(2) yes
C10 . H101 . 0.991 no
C10 . H102 . 1.011 no
C11 . C12 . 1.386(2) yes
C11 . C16 . 1.398(2) yes
C12 . C13 . 1.402(2) yes
C12 . H121 . 0.952 no
C13 . C14 . 1.389(2) yes
C13 . C23 . 1.535(2) yes
C14 . H141 . 0.949 no
C15 . O17 . 1.3635(19) yes
C16 . O18 . 1.3760(19) yes
O17 . H171 . 0.832 no
O18 . H181 . 0.829 no
C19 . C20 . 1.533(5) yes
C19 . C21 . 1.524(6) yes
C19 . C22 . 1.542(4) yes
C20 . H203 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . H211 . 0.950 no
C21 . H213 . 0.950 no
C21 . H212 . 0.950 no
C22 . H222 . 0.950 no
C22 . H221 . 0.950 no
C22 . H223 . 0.950 no
C23 . C24 . 1.535(3) yes
C23 . C25 . 1.523(3) yes
C23 . C26 . 1.526(2) yes
C24 . H241 . 0.982 no
C24 . H243 . 0.981 no
C24 . H242 . 0.980 no
C25 . H253 . 0.981 no
C25 . H252 . 0.980 no
C25 . H251 . 0.985 no
C26 . H261 . 0.975 no
C26 . H262 . 0.993 no
C26 . H263 . 0.988 no
C119 . C120 . 1.49(3) yes
C119 . C121 . 1.53(3) yes
C119 . C122 . 1.48(3) yes
C120 . H1203 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C121 . H1211 . 0.950 no
C121 . H1213 . 0.950 no
C121 . H1212 . 0.950 no
C122 . H1222 . 0.950 no
C122 . H1221 . 0.950 no
C122 . H1223 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O18 . H181 . O9 . 153 0.829 1.932 2.697(2) yes
O17 . H171 . O18 2_656 154 0.832 2.068 2.839(2) yes
C20 . H203 . O17 1_565 145 0.950 2.588 3.408(7) yes
C122 . H1222 . O17 1_565 144 0.950 2.464 3.279(7) yes
