#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:38:02 +0300 (Fri, 05 May 2023) $
#$Revision: 283513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568656.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_1568656
loop_
_publ_author_name
'Schulz, Finn'
'Lutz, Bettina'
'Rück, Daniel'
'Batman, Derman'
'Frey, Wolfgang'
'Laschat, Sabine'
_publ_section_title
;
 Tailoring liquid crystalline self-assembly and de Vries behavior of
 azulenes via lateral and core substitution.
;
_journal_issue                   13
_journal_name_full               'Soft matter'
_journal_page_first              2397
_journal_page_last               2406
_journal_paper_doi               10.1039/d3sm00205e
_journal_volume                  19
_journal_year                    2023
_chemical_formula_moiety         'C41 H59 N O S'
_chemical_formula_sum            'C41 H59 N O S'
_chemical_formula_weight         613.95
_chemical_name_systematic        'compound 12O-AzCN-PhS12'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-15 deposited with the CCDC.	2023-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.341(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   63.421(5)
_cell_length_b                   5.4344(4)
_cell_length_c                   22.0542(15)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      65.557
_cell_measurement_theta_min      2.920
_cell_volume                     7255.6(9)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31585
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        65.557
_diffrn_reflns_theta_max         65.557
_diffrn_reflns_theta_min         2.920
_diffrn_source                   I\mS
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0465
_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)+(0.0539P)²+4.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4941
_reflns_number_total             6083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sm00205e2.cif
_cod_data_source_block           s2841lc
_cod_depositor_comments
'Adding full bibliography for 1568655--1568657.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1568656
_shelx_shelxl_version_number     2014/7
_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_min   0.717
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_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_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
S1 S 0.14950(2) 0.80507(9) 0.24939(2) 0.03737(15) Uani 1 1 d . . . . .
O1 O 0.31892(2) 0.8398(2) 0.05679(5) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.21195(3) 0.2948(3) 0.05236(8) 0.0432(4) Uani 1 1 d . . . . .
C1 C 0.30038(3) 0.8210(3) 0.07564(8) 0.0316(4) Uani 1 1 d . . . . .
C2 C 0.28509(3) 0.6341(3) 0.05208(8) 0.0335(4) Uani 1 1 d . . . . .
H2 H 0.2885 0.5244 0.0229 0.040 Uiso 1 1 calc R U . . .
C3 C 0.26554(3) 0.5876(3) 0.06566(8) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.2573 0.4518 0.0435 0.040 Uiso 1 1 calc R U . . .
C4 C 0.25593(3) 0.7077(3) 0.10653(8) 0.0304(4) Uani 1 1 d . . . . .
C5 C 0.26438(3) 0.9205(3) 0.14641(8) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.28398(3) 1.0469(3) 0.15044(8) 0.0346(4) Uani 1 1 d . . . . .
H6 H 0.2869 1.1833 0.1787 0.042 Uiso 1 1 calc R U . . .
C7 C 0.29968(3) 1.0049(3) 0.12002(8) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.3118 1.1160 0.1304 0.041 Uiso 1 1 calc R U . . .
C8 C 0.23557(3) 0.6456(3) 0.11611(8) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.23111(3) 0.8114(3) 0.16072(8) 0.0305(4) Uani 1 1 d . . . . .
C10 C 0.24902(3) 0.9769(3) 0.17853(8) 0.0324(4) Uani 1 1 d . . . . .
H10 H 0.2505 1.1078 0.2081 0.039 Uiso 1 1 calc R U . . .
C11 C 0.21144(3) 0.8158(3) 0.18275(8) 0.0302(4) Uani 1 1 d . . . . .
C12 C 0.19574(3) 0.6267(3) 0.16833(8) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.1979 0.4912 0.1436 0.042 Uiso 1 1 calc R U . . .
C13 C 0.17726(3) 0.6321(3) 0.18916(8) 0.0352(4) Uani 1 1 d . . . . .
H13 H 0.1669 0.5011 0.1782 0.042 Uiso 1 1 calc R U . . .
C14 C 0.17353(3) 0.8264(3) 0.22601(8) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.18899(3) 1.0166(3) 0.24090(8) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.1868 1.1517 0.2657 0.039 Uiso 1 1 calc R U . . .
C16 C 0.20752(3) 1.0101(3) 0.21973(8) 0.0326(4) Uani 1 1 d . . . . .
H16 H 0.2179 1.1414 0.2307 0.039 Uiso 1 1 calc R U . . .
C17 C 0.22216(3) 0.4509(3) 0.08182(8) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.32205(3) 0.6613(3) 0.01140(8) 0.0346(4) Uani 1 1 d . . . . .
H18A H 0.3093 0.6661 -0.0276 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3230 0.4938 0.0297 0.041 Uiso 1 1 calc R U . . .
C19 C 0.34301(3) 0.7195(3) -0.00472(8) 0.0351(4) Uani 1 1 d . . . . .
H19A H 0.3554 0.7382 0.0348 0.042 Uiso 1 1 calc R U . . .
H19B H 0.3413 0.8763 -0.0286 0.042 Uiso 1 1 calc R U . . .
C20 C 0.34804(3) 0.5117(3) -0.04488(8) 0.0347(4) Uani 1 1 d . . . . .
H20A H 0.3492 0.3556 -0.0210 0.042 Uiso 1 1 calc R U . . .
H20B H 0.3355 0.4954 -0.0841 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36911(3) 0.5489(4) -0.06320(9) 0.0365(4) Uani 1 1 d . . . . .
H21A H 0.3816 0.5729 -0.0242 0.044 Uiso 1 1 calc R U . . .
H21B H 0.3677 0.7002 -0.0891 0.044 Uiso 1 1 calc R U . . .
C22 C 0.37425(3) 0.3332(3) -0.10042(9) 0.0353(4) Uani 1 1 d . . . . .
H22A H 0.3751 0.1815 -0.0749 0.042 Uiso 1 1 calc R U . . .
H22B H 0.3619 0.3128 -0.1399 0.042 Uiso 1 1 calc R U . . .
C23 C 0.39557(3) 0.3607(3) -0.11780(9) 0.0366(4) Uani 1 1 d . . . . .
H23A H 0.4080 0.3787 -0.0783 0.044 Uiso 1 1 calc R U . . .
H23B H 0.3948 0.5137 -0.1428 0.044 Uiso 1 1 calc R U . . .
C24 C 0.40050(3) 0.1464(4) -0.15584(9) 0.0368(4) Uani 1 1 d . . . . .
H24A H 0.4020 -0.0055 -0.1301 0.044 Uiso 1 1 calc R U . . .
H24B H 0.3878 0.1235 -0.1945 0.044 Uiso 1 1 calc R U . . .
C25 C 0.42132(3) 0.1823(4) -0.17530(9) 0.0398(5) Uani 1 1 d . . . . .
H25A H 0.4341 0.1963 -0.1365 0.048 Uiso 1 1 calc R U . . .
H25B H 0.4201 0.3394 -0.1988 0.048 Uiso 1 1 calc R U . . .
C26 C 0.42589(3) -0.0229(4) -0.21635(10) 0.0496(5) Uani 1 1 d . . . . .
H26A H 0.4132 -0.0355 -0.2555 0.059 Uiso 1 1 calc R U . . .
H26B H 0.4269 -0.1804 -0.1931 0.059 Uiso 1 1 calc R U . . .
C27 C 0.44696(4) 0.0121(5) -0.23510(10) 0.0542(6) Uani 1 1 d . . . . .
H27A H 0.4595 0.0329 -0.1960 0.065 Uiso 1 1 calc R U . . .
H27B H 0.4497 -0.1393 -0.2566 0.065 Uiso 1 1 calc R U . . .
C28 C 0.44651(4) 0.2286(5) -0.27819(10) 0.0559(6) Uani 1 1 d . . . . .
H28A H 0.4445 0.3810 -0.2559 0.067 Uiso 1 1 calc R U . . .
H28B H 0.4336 0.2121 -0.3164 0.067 Uiso 1 1 calc R U . . .
C29 C 0.46715(4) 0.2544(6) -0.29903(13) 0.0855(9) Uani 1 1 d . . . . .
H29A H 0.4799 0.2883 -0.2619 0.128 Uiso 1 1 calc R U . . .
H29B H 0.4652 0.3903 -0.3294 0.128 Uiso 1 1 calc R U . . .
H29C H 0.4697 0.1012 -0.3192 0.128 Uiso 1 1 calc R U . . .
C30 C 0.15117(3) 1.0623(4) 0.30270(9) 0.0382(4) Uani 1 1 d . . . . .
H30A H 0.1642 1.0432 0.3407 0.046 Uiso 1 1 calc R U . . .
H30B H 0.1528 1.2177 0.2811 0.046 Uiso 1 1 calc R U . . .
C31 C 0.13015(3) 1.0701(4) 0.32243(9) 0.0407(5) Uani 1 1 d . . . . .
H31A H 0.1174 1.0883 0.2838 0.049 Uiso 1 1 calc R U . . .
H31B H 0.1306 1.2181 0.3490 0.049 Uiso 1 1 calc R U . . .
C32 C 0.12626(3) 0.8455(4) 0.35918(9) 0.0371(4) Uani 1 1 d . . . . .
H32A H 0.1253 0.6969 0.3326 0.045 Uiso 1 1 calc R U . . .
H32B H 0.1390 0.8249 0.3978 0.045 Uiso 1 1 calc R U . . .
C33 C 0.10523(3) 0.8674(4) 0.37836(9) 0.0382(4) Uani 1 1 d . . . . .
H33A H 0.0926 0.8902 0.3396 0.046 Uiso 1 1 calc R U . . .
H33B H 0.1063 1.0163 0.4049 0.046 Uiso 1 1 calc R U . . .
C34 C 0.10056(3) 0.6466(4) 0.41485(9) 0.0385(4) Uani 1 1 d . . . . .
H34A H 0.1130 0.6256 0.4542 0.046 Uiso 1 1 calc R U . . .
H34B H 0.0998 0.4968 0.3887 0.046 Uiso 1 1 calc R U . . .
C35 C 0.07915(3) 0.6707(4) 0.43241(9) 0.0391(4) Uani 1 1 d . . . . .
H35A H 0.0667 0.6918 0.3930 0.047 Uiso 1 1 calc R U . . .
H35B H 0.0800 0.8209 0.4584 0.047 Uiso 1 1 calc R U . . .
C36 C 0.07424(3) 0.4510(4) 0.46907(9) 0.0396(5) Uani 1 1 d . . . . .
H36A H 0.0730 0.3015 0.4426 0.048 Uiso 1 1 calc R U . . .
H36B H 0.0868 0.4271 0.5079 0.048 Uiso 1 1 calc R U . . .
C37 C 0.05320(3) 0.4786(4) 0.48804(9) 0.0406(5) Uani 1 1 d . . . . .
H37A H 0.0405 0.4964 0.4491 0.049 Uiso 1 1 calc R U . . .
H37B H 0.0542 0.6314 0.5132 0.049 Uiso 1 1 calc R U . . .
C38 C 0.04869(3) 0.2636(4) 0.52665(9) 0.0416(5) Uani 1 1 d . . . . .
H38A H 0.0475 0.1111 0.5013 0.050 Uiso 1 1 calc R U . . .
H38B H 0.0614 0.2446 0.5653 0.050 Uiso 1 1 calc R U . . .
C39 C 0.02781(3) 0.2916(4) 0.54634(9) 0.0421(5) Uani 1 1 d . . . . .
H39A H 0.0288 0.4460 0.5708 0.050 Uiso 1 1 calc R U . . .
H39B H 0.0150 0.3064 0.5077 0.050 Uiso 1 1 calc R U . . .
C40 C 0.02371(3) 0.0792(4) 0.58616(10) 0.0509(5) Uani 1 1 d . . . . .
H40A H 0.0227 -0.0751 0.5616 0.061 Uiso 1 1 calc R U . . .
H40B H 0.0365 0.0643 0.6248 0.061 Uiso 1 1 calc R U . . .
C41 C 0.00290(4) 0.1069(5) 0.60600(12) 0.0635(7) Uani 1 1 d . . . . .
H41A H 0.0040 0.2549 0.6322 0.095 Uiso 1 1 calc R U . . .
H41B H 0.0011 -0.0377 0.6306 0.095 Uiso 1 1 calc R U . . .
H41C H -0.0099 0.1214 0.5681 0.095 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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
C14 S1 C30 104.60(8) . . ?
C1 O1 C18 117.95(13) . . ?
O1 C1 C2 120.57(15) . . ?
O1 C1 C7 111.54(15) . . ?
C2 C1 C7 127.88(16) . . ?
C3 C2 C1 128.43(16) . . ?
C3 C2 H2 115.8 . . ?
C1 C2 H2 115.8 . . ?
C2 C3 C4 130.44(17) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
C3 C4 C8 125.60(16) . . ?
C3 C4 C5 127.63(16) . . ?
C8 C4 C5 106.76(14) . . ?
C10 C5 C6 126.83(16) . . ?
C10 C5 C4 107.10(15) . . ?
C6 C5 C4 126.06(15) . . ?
C7 C6 C5 130.24(17) . . ?
C7 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C6 C7 C1 129.31(17) . . ?
C6 C7 H7 115.3 . . ?
C1 C7 H7 115.3 . . ?
C4 C8 C9 109.36(15) . . ?
C4 C8 C17 121.75(15) . . ?
C9 C8 C17 128.82(16) . . ?
C10 C9 C8 106.67(15) . . ?
C10 C9 C11 126.24(15) . . ?
C8 C9 C11 127.07(16) . . ?
C5 C10 C9 110.11(15) . . ?
C5 C10 H10 124.9 . . ?
C9 C10 H10 124.9 . . ?
C12 C11 C16 116.62(16) . . ?
C12 C11 C9 121.99(15) . . ?
C16 C11 C9 121.39(16) . . ?
C13 C12 C11 121.71(16) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 121.18(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.95(16) . . ?
C15 C14 S1 126.29(14) . . ?
C13 C14 S1 115.76(13) . . ?
C16 C15 C14 120.53(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.01(16) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N1 C17 C8 176.86(19) . . ?
O1 C18 C19 109.52(14) . . ?
O1 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 109.43(15) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 114.08(15) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 112.81(15) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.23(15) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 114.13(15) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.39(15) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 114.29(16) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 114.15(18) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 114.52(18) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 114.0(2) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 108.70(13) . . ?
C31 C30 H30A 110.0 . . ?
S1 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
S1 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 C32 115.11(16) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 112.34(15) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 114.26(16) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 113.25(16) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 113.91(16) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.80(16) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 113.89(16) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 114.09(16) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 113.79(17) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 113.91(18) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
S1 C14 1.7523(17) . ?
S1 C30 1.8093(19) . ?
O1 C1 1.3630(19) . ?
O1 C18 1.450(2) . ?
N1 C17 1.145(2) . ?
C1 C2 1.393(2) . ?
C1 C7 1.409(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C8 1.410(2) . ?
C4 C5 1.455(2) . ?
C5 C10 1.398(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.376(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 C17 1.425(3) . ?
C9 C10 1.410(2) . ?
C9 C11 1.468(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.508(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.521(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 C1 C2 0.5(2) . . . . ?
C18 O1 C1 C7 179.53(14) . . . . ?
O1 C1 C2 C3 -179.84(17) . . . . ?
C7 C1 C2 C3 1.3(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C8 179.11(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C10 179.43(17) . . . . ?
C8 C4 C5 C10 0.42(19) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C8 C4 C5 C6 -178.32(17) . . . . ?
C10 C5 C6 C7 -179.12(18) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C1 0.2(3) . . . . ?
O1 C1 C7 C6 -179.42(17) . . . . ?
C2 C1 C7 C6 -0.4(3) . . . . ?
C3 C4 C8 C9 -179.30(16) . . . . ?
C5 C4 C8 C9 -0.27(19) . . . . ?
C3 C4 C8 C17 -2.1(3) . . . . ?
C5 C4 C8 C17 176.96(16) . . . . ?
C4 C8 C9 C10 0.01(19) . . . . ?
C17 C8 C9 C10 -176.97(17) . . . . ?
C4 C8 C9 C11 178.31(15) . . . . ?
C17 C8 C9 C11 1.3(3) . . . . ?
C6 C5 C10 C9 178.30(17) . . . . ?
C4 C5 C10 C9 -0.43(19) . . . . ?
C8 C9 C10 C5 0.27(19) . . . . ?
C11 C9 C10 C5 -178.05(16) . . . . ?
C10 C9 C11 C12 -172.25(17) . . . . ?
C8 C9 C11 C12 9.8(3) . . . . ?
C10 C9 C11 C16 7.4(3) . . . . ?
C8 C9 C11 C16 -170.58(16) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C9 C11 C12 C13 -179.94(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 S1 -179.38(14) . . . . ?
C30 S1 C14 C15 -5.91(18) . . . . ?
C30 S1 C14 C13 173.86(13) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
S1 C14 C15 C16 179.44(13) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
C9 C11 C16 C15 -179.99(15) . . . . ?
C1 O1 C18 C19 178.08(14) . . . . ?
O1 C18 C19 C20 171.94(14) . . . . ?
C18 C19 C20 C21 -179.11(15) . . . . ?
C19 C20 C21 C22 177.20(15) . . . . ?
C20 C21 C22 C23 -178.25(15) . . . . ?
C21 C22 C23 C24 -179.17(15) . . . . ?
C22 C23 C24 C25 177.42(15) . . . . ?
C23 C24 C25 C26 -176.84(16) . . . . ?
C24 C25 C26 C27 -179.26(17) . . . . ?
C25 C26 C27 C28 -66.0(3) . . . . ?
C26 C27 C28 C29 -177.3(2) . . . . ?
C14 S1 C30 C31 176.30(12) . . . . ?
S1 C30 C31 C32 62.47(19) . . . . ?
C30 C31 C32 C33 178.99(15) . . . . ?
C31 C32 C33 C34 179.64(16) . . . . ?
C32 C33 C34 C35 -178.87(15) . . . . ?
C33 C34 C35 C36 -179.93(16) . . . . ?
C34 C35 C36 C37 178.47(16) . . . . ?
C35 C36 C37 C38 -177.95(16) . . . . ?
C36 C37 C38 C39 179.36(16) . . . . ?
C37 C38 C39 C40 -178.64(17) . . . . ?
C38 C39 C40 C41 179.89(18) . . . . ?
