#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235162.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_7235162
loop_
_publ_author_name
'Bin Chen'
'Han Zhang'
'Wenwen Luo'
'Han Nie'
'Rongrong Hu'
'Anjun Qin'
'Zujin Zhao'
'Ben Zhong Tang'
_publ_section_title
;
 Oxidation-enhanced emission: exploring novel AIEgens from
 thieno[3,2-b]thiophene S,S-dioxide
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              960
_journal_page_last               968
_journal_paper_doi               10.1039/C6TC05116B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C34 H28 S2'
_chemical_formula_sum            'C34 H28 S2'
_chemical_formula_weight         500.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.617(2)
_cell_angle_beta                 101.071(2)
_cell_angle_gamma                105.401(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5645(5)
_cell_length_b                   11.4510(6)
_cell_length_c                   12.9056(8)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.87
_cell_volume                     1311.94(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12723
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     2601
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.6995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                3121
_reflns_number_total             4762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-960.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7235162
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_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 0.13328(8) 0.18805(6) 0.40886(6) 0.02210(19) Uani 0.9535(10) 1 d PDU A 1
C1 C 0.2719(3) 0.2335(3) 0.5296(2) 0.0210(6) Uani 0.9535(10) 1 d PDU A 1
C2 C 0.3140(3) 0.3591(3) 0.5675(2) 0.0205(6) Uani 0.9535(10) 1 d PDU A 1
C3 C 0.2358(3) 0.4171(2) 0.4952(2) 0.0208(6) Uani 0.9535(10) 1 d PDU A 1
C4 C 0.1334(3) 0.3391(2) 0.4069(2) 0.0202(6) Uani 0.9535(10) 1 d PDU A 1
C5 C 0.0555(3) 0.3983(2) 0.3346(2) 0.0202(6) Uani 0.9535(10) 1 d PDU A 1
C6 C 0.1077(3) 0.5241(2) 0.3704(2) 0.0212(6) Uani 0.9535(10) 1 d PDU A 1
S2 S 0.24042(8) 0.56848(6) 0.49258(6) 0.0234(2) Uani 0.9535(10) 1 d PDU A 1
C7 C 0.3339(3) 0.1397(3) 0.5715(2) 0.0224(6) Uani 0.9535(10) 1 d PU A 1
C8 C 0.4892(3) 0.1646(3) 0.6062(2) 0.0251(7) Uani 0.9535(10) 1 d PU A 1
H8 H 0.5539 0.2418 0.6020 0.030 Uiso 0.9535(10) 1 calc PR A 1
C9 C 0.5480(3) 0.0774(3) 0.6463(3) 0.0277(7) Uani 0.9535(10) 1 d PU A 1
H9 H 0.6533 0.0955 0.6693 0.033 Uiso 0.9535(10) 1 calc PR A 1
C10 C 0.4563(3) -0.0369(3) 0.6538(3) 0.0256(7) Uani 0.9535(10) 1 d PU A 1
C11 C 0.3030(3) -0.0617(3) 0.6178(3) 0.0272(7) Uani 0.9535(10) 1 d PU A 1
H11 H 0.2384 -0.1391 0.6217 0.033 Uiso 0.9535(10) 1 calc PR A 1
C12 C 0.2428(3) 0.0243(3) 0.5764(3) 0.0250(6) Uani 0.9535(10) 1 d PU A 1
H12 H 0.1377 0.0045 0.5510 0.030 Uiso 0.9535(10) 1 calc PR A 1
C13 C 0.5219(4) -0.1309(3) 0.6985(3) 0.0379(9) Uani 0.9535(10) 1 d PU A 1
H13A H 0.4460 -0.1896 0.7228 0.057 Uiso 0.9535(10) 1 calc PR A 1
H13B H 0.6072 -0.0889 0.7595 0.057 Uiso 0.9535(10) 1 calc PR A 1
H13C H 0.5552 -0.1753 0.6424 0.057 Uiso 0.9535(10) 1 calc PR A 1
C14 C 0.4218(3) 0.4261(2) 0.6701(2) 0.0203(6) Uani 0.9535(10) 1 d PU A 1
C15 C 0.5252(3) 0.5393(3) 0.6740(3) 0.0233(6) Uani 0.9535(10) 1 d PU A 1
H15 H 0.5254 0.5736 0.6109 0.028 Uiso 0.9535(10) 1 calc PR A 1
C16 C 0.6278(3) 0.6021(3) 0.7694(3) 0.0269(7) Uani 0.9535(10) 1 d PU A 1
H16 H 0.6969 0.6793 0.7704 0.032 Uiso 0.9535(10) 1 calc PR A 1
C17 C 0.6323(3) 0.5553(3) 0.8634(3) 0.0266(7) Uani 0.9535(10) 1 d PU A 1
C18 C 0.5270(3) 0.4431(3) 0.8589(3) 0.0278(7) Uani 0.9535(10) 1 d PU A 1
H18 H 0.5269 0.4088 0.9220 0.033 Uiso 0.9535(10) 1 calc PR A 1
C19 C 0.4226(3) 0.3807(3) 0.7648(3) 0.0252(6) Uani 0.9535(10) 1 d PU A 1
H19 H 0.3503 0.3055 0.7647 0.030 Uiso 0.9535(10) 1 calc PR A 1
C20 C 0.7468(4) 0.6225(3) 0.9656(3) 0.0444(10) Uani 0.9535(10) 1 d PU A 1
H20A H 0.8437 0.6556 0.9490 0.067 Uiso 0.9535(10) 1 calc PR A 1
H20B H 0.7549 0.5652 1.0149 0.067 Uiso 0.9535(10) 1 calc PR A 1
H20C H 0.7164 0.6904 0.9995 0.067 Uiso 0.9535(10) 1 calc PR A 1
C21 C -0.0669(3) 0.3339(3) 0.2387(2) 0.0220(6) Uani 0.9535(10) 1 d PU A 1
C22 C -0.1888(3) 0.3789(3) 0.2095(3) 0.0260(6) Uani 0.9535(10) 1 d PU A 1
H22 H -0.1925 0.4520 0.2519 0.031 Uiso 0.9535(10) 1 calc PR A 1
C23 C -0.3033(4) 0.3190(3) 0.1204(3) 0.0291(7) Uani 0.9535(10) 1 d PU A 1
H23 H -0.3833 0.3528 0.1021 0.035 Uiso 0.9535(10) 1 calc PR A 1
C24 C -0.3051(4) 0.2100(3) 0.0563(3) 0.0305(7) Uani 0.9535(10) 1 d PU A 1
C25 C -0.1869(4) 0.1632(3) 0.0878(3) 0.0306(7) Uani 0.9535(10) 1 d PU A 1
H25 H -0.1862 0.0877 0.0475 0.037 Uiso 0.9535(10) 1 calc PR A 1
C26 C -0.0698(3) 0.2236(3) 0.1764(2) 0.0272(6) Uani 0.9535(10) 1 d PU A 1
H26 H 0.0096 0.1892 0.1950 0.033 Uiso 0.9535(10) 1 calc PR A 1
C27 C -0.4277(4) 0.1488(3) -0.0428(3) 0.0474(10) Uani 0.9535(10) 1 d PU A 1
H27A H -0.5241 0.1485 -0.0271 0.071 Uiso 0.9535(10) 1 calc PR A 1
H27B H -0.4276 0.0636 -0.0651 0.071 Uiso 0.9535(10) 1 calc PR A 1
H27C H -0.4117 0.1943 -0.1008 0.071 Uiso 0.9535(10) 1 calc PR A 1
C28 C 0.0794(3) 0.6232(2) 0.3141(2) 0.0217(6) Uani 0.9535(10) 1 d PU A 1
C29 C 0.0376(3) 0.7190(3) 0.3637(3) 0.0261(7) Uani 0.9535(10) 1 d PU A 1
H29 H 0.0249 0.7213 0.4351 0.031 Uiso 0.9535(10) 1 calc PR A 1
C30 C 0.0139(3) 0.8120(3) 0.3095(3) 0.0283(7) Uani 0.9535(10) 1 d PU A 1
H30 H -0.0170 0.8761 0.3440 0.034 Uiso 0.9535(10) 1 calc PR A 1
C31 C 0.0344(3) 0.8126(3) 0.2070(3) 0.0273(7) Uani 0.9535(10) 1 d PU A 1
C32 C 0.0797(3) 0.7178(3) 0.1583(3) 0.0283(7) Uani 0.9535(10) 1 d PU A 1
H32 H 0.0952 0.7170 0.0877 0.034 Uiso 0.9535(10) 1 calc PR A 1
C33 C 0.1023(3) 0.6253(3) 0.2109(2) 0.0261(6) Uani 0.9535(10) 1 d PU A 1
H33 H 0.1340 0.5617 0.1764 0.031 Uiso 0.9535(10) 1 calc PR A 1
C34 C 0.0100(4) 0.9151(3) 0.1493(3) 0.0432(9) Uani 0.9535(10) 1 d PU A 1
H34A H -0.0736 0.9402 0.1684 0.065 Uiso 0.9535(10) 1 calc PR A 1
H34B H -0.0128 0.8855 0.0714 0.065 Uiso 0.9535(10) 1 calc PR A 1
H34C H 0.1005 0.9860 0.1710 0.065 Uiso 0.9535(10) 1 calc PR A 1
S1' S 0.0633(14) 0.1931(11) 0.3354(11) 0.0229(15) Uiso 0.0465(10) 1 d PDU A 2
C1' C 0.0062(16) 0.3081(17) 0.2812(13) 0.0245(16) Uiso 0.0465(10) 1 d PDU A 2
C2' C 0.0736(17) 0.4251(17) 0.3363(14) 0.0235(14) Uiso 0.0465(10) 1 d PDU A 2
C3' C 0.1784(15) 0.4150(15) 0.4287(12) 0.0221(15) Uiso 0.0465(10) 1 d PDU A 2
C4' C 0.1895(15) 0.3009(15) 0.4421(12) 0.0222(16) Uiso 0.0465(10) 1 d PDU A 2
C5' C 0.2960(19) 0.2992(19) 0.5370(14) 0.0222(15) Uiso 0.0465(10) 1 d PDU A 2
C6' C 0.3624(19) 0.4195(18) 0.5883(14) 0.0225(16) Uiso 0.0465(10) 1 d PDU A 2
S2' S 0.2979(15) 0.5297(12) 0.5309(11) 0.0229(15) Uiso 0.0465(10) 1 d PDU A 2
C7' C -0.1128(19) 0.2574(17) 0.1838(15) 0.0268(17) Uiso 0.0465(10) 1 d PDU A 2
C8' C -0.233(3) 0.308(3) 0.175(3) 0.0271(17) Uiso 0.0465(10) 1 d PDU A 2
H8'A H -0.2330 0.3714 0.2306 0.033 Uiso 0.0465(10) 1 calc PR A 2
C9' C -0.351(4) 0.266(4) 0.086(3) 0.0281(18) Uiso 0.0465(10) 1 d PDU A 2
H9'A H -0.4289 0.3029 0.0835 0.034 Uiso 0.0465(10) 1 calc PR A 2
C10' C -0.365(4) 0.178(3) 0.002(3) 0.030(2) Uiso 0.0465(10) 1 d PDU A 2
C11' C -0.249(4) 0.132(4) 0.014(3) 0.030(2) Uiso 0.0465(10) 1 d PDU A 2
H11A H -0.2516 0.0686 -0.0425 0.036 Uiso 0.0465(10) 1 calc PR A 2
C12' C -0.125(4) 0.169(3) 0.100(3) 0.0274(18) Uiso 0.0465(10) 1 d PDU A 2
H12A H -0.0477 0.1306 0.1005 0.033 Uiso 0.0465(10) 1 calc PR A 2
C13' C -0.496(4) 0.136(4) -0.093(3) 0.037(6) Uiso 0.0465(10) 1 d PDU A 2
H13D H -0.5650 0.1846 -0.0843 0.055 Uiso 0.0465(10) 1 calc PR A 2
H13E H -0.5482 0.0483 -0.0987 0.055 Uiso 0.0465(10) 1 calc PR A 2
H13F H -0.4616 0.1476 -0.1588 0.055 Uiso 0.0465(10) 1 calc PR A 2
C14' C 0.0541(17) 0.5424(18) 0.3108(17) 0.0242(14) Uiso 0.0465(10) 1 d PDU A 2
C15' C 0.030(4) 0.633(3) 0.376(3) 0.0250(17) Uiso 0.0465(10) 1 d PDU A 2
H15A H 0.0241 0.6252 0.4477 0.030 Uiso 0.0465(10) 1 calc PR A 2
C16' C 0.015(4) 0.737(3) 0.337(3) 0.0257(17) Uiso 0.0465(10) 1 d PDU A 2
H16A H -0.0023 0.7989 0.3858 0.031 Uiso 0.0465(10) 1 calc PR A 2
C17' C 0.021(3) 0.761(3) 0.239(3) 0.0269(18) Uiso 0.0465(10) 1 d PDU A 2
C18' C 0.044(5) 0.669(3) 0.175(3) 0.0264(18) Uiso 0.0465(10) 1 d PDU A 2
H18A H 0.0496 0.6774 0.1039 0.032 Uiso 0.0465(10) 1 calc PR A 2
C19' C 0.061(4) 0.562(3) 0.207(3) 0.0249(15) Uiso 0.0465(10) 1 d PDU A 2
H19A H 0.0778 0.5014 0.1573 0.030 Uiso 0.0465(10) 1 calc PR A 2
C20' C 0.003(4) 0.876(4) 0.202(4) 0.031(4) Uiso 0.0465(10) 1 d PDU A 2
H20D H -0.0152 0.9295 0.2609 0.047 Uiso 0.0465(10) 1 calc PR A 2
H20E H -0.0819 0.8539 0.1399 0.047 Uiso 0.0465(10) 1 calc PR A 2
H20F H 0.0940 0.9193 0.1827 0.047 Uiso 0.0465(10) 1 calc PR A 2
C21' C 0.332(2) 0.190(2) 0.5698(15) 0.0237(14) Uiso 0.0465(10) 1 d PDU A 2
C22' C 0.478(4) 0.203(3) 0.622(4) 0.0239(15) Uiso 0.0465(10) 1 d PDU A 2
H22A H 0.5522 0.2804 0.6367 0.029 Uiso 0.0465(10) 1 calc PR A 2
C23' C 0.516(5) 0.103(4) 0.654(4) 0.0261(18) Uiso 0.0465(10) 1 d PDU A 2
H23A H 0.6169 0.1162 0.6898 0.031 Uiso 0.0465(10) 1 calc PR A 2
C24' C 0.422(4) -0.012(4) 0.639(3) 0.0261(18) Uiso 0.0465(10) 1 d PDU A 2
C25' C 0.282(5) -0.020(3) 0.588(4) 0.0252(18) Uiso 0.0465(10) 1 d PDU A 2
H25A H 0.2094 -0.0981 0.5739 0.030 Uiso 0.0465(10) 1 calc PR A 2
C26' C 0.235(4) 0.076(3) 0.553(3) 0.0249(16) Uiso 0.0465(10) 1 d PDU A 2
H26A H 0.1338 0.0612 0.5171 0.030 Uiso 0.0465(10) 1 calc PR A 2
C27' C 0.469(5) -0.117(4) 0.675(4) 0.029(4) Uiso 0.0465(10) 1 d PDU A 2
H27D H 0.3816 -0.1911 0.6571 0.043 Uiso 0.0465(10) 1 calc PR A 2
H27E H 0.5107 -0.0968 0.7524 0.043 Uiso 0.0465(10) 1 calc PR A 2
H27F H 0.5439 -0.1334 0.6375 0.043 Uiso 0.0465(10) 1 calc PR A 2
C28' C 0.474(2) 0.473(2) 0.6885(16) 0.0242(16) Uiso 0.0465(10) 1 d PDU A 2
C29' C 0.582(4) 0.584(3) 0.709(3) 0.0252(18) Uiso 0.0465(10) 1 d PDU A 2
H29A H 0.5876 0.6324 0.6545 0.030 Uiso 0.0465(10) 1 calc PR A 2
C30' C 0.682(4) 0.627(4) 0.807(3) 0.0259(19) Uiso 0.0465(10) 1 d PDU A 2
H30A H 0.7547 0.7046 0.8171 0.031 Uiso 0.0465(10) 1 calc PR A 2
C31' C 0.687(4) 0.569(4) 0.891(3) 0.0267(19) Uiso 0.0465(10) 1 d PDU A 2
C32' C 0.580(4) 0.460(4) 0.869(3) 0.0257(18) Uiso 0.0465(10) 1 d PDU A 2
H32A H 0.5769 0.4133 0.9242 0.031 Uiso 0.0465(10) 1 calc PR A 2
C33' C 0.476(4) 0.410(4) 0.774(3) 0.0248(17) Uiso 0.0465(10) 1 d PDU A 2
H33A H 0.4038 0.3320 0.7657 0.030 Uiso 0.0465(10) 1 calc PR A 2
C34' C 0.799(4) 0.619(5) 0.997(3) 0.031(5) Uiso 0.0465(10) 1 d PDU A 2
H34D H 0.8659 0.6991 0.9946 0.046 Uiso 0.0465(10) 1 calc PR A 2
H34E H 0.8575 0.5613 1.0102 0.046 Uiso 0.0465(10) 1 calc PR A 2
H34F H 0.7471 0.6277 1.0543 0.046 Uiso 0.0465(10) 1 calc PR 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'
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
_geom_angle_site_symmetry_3
C4 S1 C1 91.82(13) . .
C2 C1 C7 129.2(3) . .
C2 C1 S1 112.0(2) . .
C7 C1 S1 118.6(2) . .
C1 C2 C3 110.5(3) . .
C1 C2 C14 125.7(2) . .
C3 C2 C14 123.8(2) . .
C4 C3 C2 115.6(2) . .
C4 C3 S2 110.5(2) . .
C2 C3 S2 133.9(2) . .
C3 C4 C5 115.2(2) . .
C3 C4 S1 109.9(2) . .
C5 C4 S1 134.8(2) . .
C6 C5 C4 109.6(2) . .
C6 C5 C21 125.1(3) . .
C4 C5 C21 125.2(2) . .
C5 C6 C28 128.9(3) . .
C5 C6 S2 113.3(2) . .
C28 C6 S2 117.4(2) . .
C3 S2 C6 91.34(13) . .
C12 C7 C8 118.1(3) . .
C12 C7 C1 121.9(3) . .
C8 C7 C1 119.9(2) . .
C9 C8 C7 120.2(3) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 121.5(3) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C11 C10 C9 117.9(3) . .
C11 C10 C13 121.1(3) . .
C9 C10 C13 120.9(3) . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C7 121.0(3) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
C19 C14 C15 118.0(3) . .
C19 C14 C2 122.0(3) . .
C15 C14 C2 119.9(3) . .
C16 C15 C14 120.4(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 121.9(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 117.2(3) . .
C16 C17 C20 121.4(3) . .
C18 C17 C20 121.4(3) . .
C19 C18 C17 121.5(3) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C14 121.0(3) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
C26 C21 C22 117.1(3) . .
C26 C21 C5 121.8(3) . .
C22 C21 C5 121.0(3) . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 121.9(3) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 116.7(3) . .
C25 C24 C27 122.2(3) . .
C23 C24 C27 121.1(3) . .
C26 C25 C24 121.9(3) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C21 121.1(3) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C29 C28 C33 118.3(3) . .
C29 C28 C6 121.6(3) . .
C33 C28 C6 120.1(3) . .
C28 C29 C30 120.4(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 121.1(3) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C30 C31 C32 118.4(3) . .
C30 C31 C34 120.6(3) . .
C32 C31 C34 121.0(3) . .
C33 C32 C31 120.9(3) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C28 121.0(3) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
C4' S1' C1' 91.1(8) . .
C2' C1' C7' 131.8(9) . .
C2' C1' S1' 116.5(10) . .
C7' C1' S1' 111.7(9) . .
C1' C2' C3' 105.4(11) . .
C1' C2' C14' 129.9(9) . .
C3' C2' C14' 124.7(11) . .
C4' C3' C2' 119.3(13) . .
C4' C3' S2' 111.9(11) . .
C2' C3' S2' 128.8(12) . .
C3' C4' C5' 115.6(13) . .
C3' C4' S1' 107.7(11) . .
C5' C4' S1' 136.6(12) . .
C6' C5' C4' 106.5(11) . .
C6' C5' C21' 126.5(9) . .
C4' C5' C21' 126.9(12) . .
C5' C6' C28' 131.2(10) . .
C5' C6' S2' 116.6(10) . .
C28' C6' S2' 112.1(10) . .
C3' S2' C6' 89.3(9) . .
C12' C7' C8' 115(2) . .
C12' C7' C1' 129.1(15) . .
C8' C7' C1' 115.9(13) . .
C9' C8' C7' 120(3) . .
C9' C8' H8'A 119.9 . .
C7' C8' H8'A 119.9 . .
C10' C9' C8' 126(3) . .
C10' C9' H9'A 117.0 . .
C8' C9' H9'A 117.0 . .
C9' C10' C11' 112(4) . .
C9' C10' C13' 123(2) . .
C11' C10' C13' 125(2) . .
C10' C11' C12' 126(3) . .
C10' C11' H11A 116.8 . .
C12' C11' H11A 116.8 . .
C7' C12' C11' 120(3) . .
C7' C12' H12A 119.8 . .
C11' C12' H12A 119.8 . .
C10' C13' H13D 109.5 . .
C10' C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C10' C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C15' C14' C19' 116(2) . .
C15' C14' C2' 127.2(15) . .
C19' C14' C2' 116.8(13) . .
C14' C15' C16' 119(3) . .
C14' C15' H15A 120.6 . .
C16' C15' H15A 120.6 . .
C17' C16' C15' 128(3) . .
C17' C16' H16A 116.2 . .
C15' C16' H16A 116.2 . .
C16' C17' C18' 112(4) . .
C16' C17' C20' 125(2) . .
C18' C17' C20' 123(2) . .
C17' C18' C19' 124(3) . .
C17' C18' H18A 117.8 . .
C19' C18' H18A 117.8 . .
C18' C19' C14' 121(3) . .
C18' C19' H19A 119.4 . .
C14' C19' H19A 119.4 . .
C17' C20' H20D 109.5 . .
C17' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C17' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C26' C21' C22' 116(2) . .
C26' C21' C5' 125.5(15) . .
C22' C21' C5' 119.0(14) . .
C23' C22' C21' 120(3) . .
C23' C22' H22A 119.8 . .
C21' C22' H22A 119.8 . .
C24' C23' C22' 125(3) . .
C24' C23' H23A 117.3 . .
C22' C23' H23A 117.3 . .
C25' C24' C23' 112(4) . .
C25' C24' C27' 124(2) . .
C23' C24' C27' 123(2) . .
C24' C25' C26' 126(3) . .
C24' C25' H25A 117.0 . .
C26' C25' H25A 117.0 . .
C21' C26' C25' 120(3) . .
C21' C26' H26A 119.8 . .
C25' C26' H26A 119.8 . .
C24' C27' H27D 109.5 . .
C24' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C24' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C29' C28' C33' 115(2) . .
C29' C28' C6' 125.4(15) . .
C33' C28' C6' 119.7(14) . .
C28' C29' C30' 121(3) . .
C28' C29' H29A 119.7 . .
C30' C29' H29A 119.7 . .
C31' C30' C29' 126(3) . .
C31' C30' H30A 116.9 . .
C29' C30' H30A 116.9 . .
C30' C31' C32' 112(4) . .
C30' C31' C34' 124(2) . .
C32' C31' C34' 124(2) . .
C31' C32' C33' 126(3) . .
C31' C32' H32A 116.9 . .
C33' C32' H32A 116.9 . .
C32' C33' C28' 120(3) . .
C32' C33' H33A 119.9 . .
C28' C33' H33A 119.9 . .
C31' C34' H34D 109.5 . .
C31' C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C31' C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.733(3) .
S1 C1 1.755(3) .
C1 C2 1.378(4) .
C1 C7 1.473(4) .
C2 C3 1.426(4) .
C2 C14 1.480(4) .
C3 C4 1.376(4) .
C3 S2 1.727(3) .
C4 C5 1.433(4) .
C5 C6 1.374(4) .
C5 C21 1.479(4) .
C6 C28 1.482(4) .
C6 S2 1.741(3) .
C7 C12 1.393(4) .
C7 C8 1.405(4) .
C8 C9 1.381(4) .
C8 H8 0.9500 .
C9 C10 1.396(4) .
C9 H9 0.9500 .
C10 C11 1.389(4) .
C10 C13 1.506(4) .
C11 C12 1.382(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C19 1.389(4) .
C14 C15 1.395(4) .
C15 C16 1.386(4) .
C15 H15 0.9500 .
C16 C17 1.388(4) .
C16 H16 0.9500 .
C17 C18 1.393(4) .
C17 C20 1.503(4) .
C18 C19 1.382(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.395(4) .
C21 C22 1.404(4) .
C22 C23 1.378(4) .
C22 H22 0.9500 .
C23 C24 1.398(4) .
C23 H23 0.9500 .
C24 C25 1.390(4) .
C24 C27 1.500(4) .
C25 C26 1.388(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.385(4) .
C28 C33 1.393(4) .
C29 C30 1.393(4) .
C29 H29 0.9500 .
C30 C31 1.375(4) .
C30 H30 0.9500 .
C31 C32 1.392(4) .
C31 C34 1.515(4) .
C32 C33 1.373(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
S1' C4' 1.731(13) .
S1' C1' 1.733(13) .
C1' C2' 1.352(14) .
C1' C7' 1.456(12) .
C2' C3' 1.441(13) .
C2' C14' 1.475(12) .
C3' C4' 1.369(16) .
C3' S2' 1.714(13) .
C4' C5' 1.441(13) .
C5' C6' 1.368(14) .
C5' C21' 1.474(12) .
C6' C28' 1.449(13) .
C6' S2' 1.734(13) .
C7' C12' 1.34(3) .
C7' C8' 1.42(3) .
C8' C9' 1.372(9) .
C8' H8'A 0.9500 .
C9' C10' 1.34(3) .
C9' H9'A 0.9500 .
C10' C11' 1.34(3) .
C10' C13' 1.501(14) .
C11' C12' 1.392(18) .
C11' H11A 0.9500 .
C12' H12A 0.9500 .
C13' H13D 0.9800 .
C13' H13E 0.9800 .
C13' H13F 0.9800 .
C14' C15' 1.34(3) .
C14' C19' 1.40(3) .
C15' C16' 1.391(18) .
C15' H15A 0.9500 .
C16' C17' 1.34(3) .
C16' H16A 0.9500 .
C17' C18' 1.35(3) .
C17' C20' 1.495(14) .
C18' C19' 1.369(17) .
C18' H18A 0.9500 .
C19' H19A 0.9500 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' C26' 1.35(3) .
C21' C22' 1.39(3) .
C22' C23' 1.370(18) .
C22' H22A 0.9500 .
C23' C24' 1.34(3) .
C23' H23A 0.9500 .
C24' C25' 1.34(3) .
C24' C27' 1.496(14) .
C25' C26' 1.385(18) .
C25' H25A 0.9500 .
C26' H26A 0.9500 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28' C29' 1.36(3) .
C28' C33' 1.39(3) .
C29' C30' 1.378(18) .
C29' H29A 0.9500 .
C30' C31' 1.34(3) .
C30' H30A 0.9500 .
C31' C32' 1.34(3) .
C31' C34' 1.498(14) .
C32' C33' 1.369(18) .
C32' H32A 0.9500 .
C33' H33A 0.9500 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102361702
