#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/72/7237281.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_7237281
loop_
_publ_author_name
'Liu, Xiaoyuan'
'Rezaee, Ehsan'
'Shan, Haiquan'
'Xu, Jiaju'
'Zhang, Yin'
'Feng, Yaomiao'
'Dai, Junfeng'
'Chen, Zhi-Kuan'
'Huang, Wei'
'Xu, Zong-Xiang'
_publ_section_title
;
 Dopant-free hole transport materials based on alkyl-substituted
 indacenodithiophene for planar perovskite solar cells
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4706
_journal_paper_doi               10.1039/C8TC00385H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C3.28 H3.84 Cl0.16 N0.08 O0.16 S0.08'
_chemical_formula_weight         55.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.656(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                109.745(2)
_cell_formula_units_Z            25
_cell_length_a                   11.8347(7)
_cell_length_b                   11.8480(7)
_cell_length_c                   15.4459(8)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50
_cell_volume                     1893.20(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.104
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             734
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+0.9170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7147
_reflns_number_total             8737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc00385h2.cif
_cod_data_source_block           shelx
_cod_database_code               7237281
_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.
;
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.70137(6) 0.18397(7) 1.64524(4) 0.06732(18) Uani 1 1 d . . . . .
Cl2 Cl 0.53260(7) 0.16372(6) 1.47408(5) 0.0746(2) Uani 1 1 d . . . . .
C41 C 0.5593(2) 0.1899(2) 1.59395(17) 0.0576(6) Uani 1 1 d . . . . .
H41A H 0.5604 0.2739 1.6243 0.069 Uiso 1 1 calc R U . . .
H41B H 0.4895 0.1248 1.6043 0.069 Uiso 1 1 calc R U . . .
S1 S 0.47324(3) 0.45922(3) 1.26649(2) 0.01701(8) Uani 1 1 d . . . . .
O1 O 0.04831(10) 0.63597(11) 1.85384(7) 0.0296(2) Uani 1 1 d . . . . .
O2 O 0.20840(12) -0.10821(11) 1.65596(9) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.20880(12) 0.34416(11) 1.60552(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.0951(2) 0.76960(18) 1.87391(14) 0.0431(5) Uani 1 1 d . . . . .
H1A H 0.0517 0.8046 1.9140 0.065 Uiso 1 1 calc R U . . .
H1B H 0.0803 0.7891 1.8156 0.065 Uiso 1 1 calc R U . . .
H1C H 0.1854 0.8073 1.9060 0.065 Uiso 1 1 calc R U . . .
C2 C 0.09178(13) 0.57038(14) 1.79197(9) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.18989(13) 0.62740(14) 1.75852(10) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.2304 0.7172 1.7771 0.026 Uiso 1 1 calc R U . . .
C4 C 0.22817(13) 0.55151(13) 1.69747(9) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.2962 0.5905 1.6756 0.024 Uiso 1 1 calc R U . . .
C5 C 0.16918(13) 0.42045(13) 1.66799(9) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.06949(13) 0.36448(14) 1.70132(9) 0.0207(3) Uani 1 1 d . . . . .
H6 H 0.0272 0.2748 1.6814 0.025 Uiso 1 1 calc R U . . .
C7 C 0.03239(13) 0.43930(14) 1.76321(10) 0.0218(3) Uani 1 1 d . . . . .
H7 H -0.0345 0.4004 1.7862 0.026 Uiso 1 1 calc R U . . .
C8 C 0.21079(13) 0.22897(13) 1.61753(9) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.16399(15) 0.12010(14) 1.54127(10) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.1312 0.1230 1.4811 0.029 Uiso 1 1 calc R U . . .
C10 C 0.16405(15) 0.00603(14) 1.55094(11) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.1334 -0.0674 1.4976 0.033 Uiso 1 1 calc R U . . .
C11 C 0.20894(14) 0.00051(14) 1.63862(11) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.25714(15) 0.11000(15) 1.71562(11) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.2888 0.1068 1.7759 0.032 Uiso 1 1 calc R U . . .
C13 C 0.25927(14) 0.22335(14) 1.70518(10) 0.0232(3) Uani 1 1 d . . . . .
H13 H 0.2940 0.2978 1.7581 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1487(2) -0.22236(17) 1.57764(15) 0.0494(5) Uani 1 1 d . . . . .
H14A H 0.1475 -0.2947 1.5984 0.074 Uiso 1 1 calc R U . . .
H14B H 0.1954 -0.2164 1.5316 0.074 Uiso 1 1 calc R U . . .
H14C H 0.0624 -0.2341 1.5493 0.074 Uiso 1 1 calc R U . . .
C15 C 0.24361(13) 0.37943(13) 1.53000(9) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.33761(13) 0.35132(13) 1.49976(9) 0.0186(3) Uani 1 1 d . . . . .
H16 H 0.3814 0.3126 1.5323 0.022 Uiso 1 1 calc R U . . .
C17 C 0.36805(13) 0.37918(13) 1.42281(9) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.4316 0.3580 1.4028 0.022 Uiso 1 1 calc R U . . .
C18 C 0.30726(12) 0.43780(13) 1.37411(9) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.21580(13) 0.46998(13) 1.40676(9) 0.0199(3) Uani 1 1 d . . . . .
H19 H 0.1750 0.5125 1.3761 0.024 Uiso 1 1 calc R U . . .
C20 C 0.18394(13) 0.44079(14) 1.48300(10) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.1210 0.4627 1.5035 0.025 Uiso 1 1 calc R U . . .
C21 C 0.33523(12) 0.46226(12) 1.29013(9) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.26321(12) 0.48419(12) 1.22036(9) 0.0159(3) Uani 1 1 d . . . . .
H22 H 0.1852 0.4901 1.2208 0.019 Uiso 1 1 calc R U . . .
C23 C 0.31867(12) 0.49691(12) 1.14796(9) 0.0146(3) Uani 1 1 d . . . . .
C24 C 0.43115(12) 0.48464(12) 1.16258(9) 0.0149(3) Uani 1 1 d . . . . .
C25 C 0.48084(12) 0.49150(12) 1.08393(8) 0.0140(2) Uani 1 1 d . . . . .
C26 C 0.58907(12) 0.48197(12) 1.06597(9) 0.0150(3) Uani 1 1 d . . . . .
H26 H 0.6479 0.4700 1.1101 0.018 Uiso 1 1 calc R U . . .
C27 C 0.60768(12) 0.49064(12) 0.98134(9) 0.0141(2) Uani 1 1 d . . . . .
C28 C 0.71842(12) 0.48516(12) 0.94568(8) 0.0147(3) Uani 1 1 d . . . . .
C29 C 0.84352(12) 0.59240(13) 1.01036(9) 0.0176(3) Uani 1 1 d . . . . .
H29A H 0.8616 0.5773 1.0709 0.021 Uiso 1 1 calc R U . . .
H29B H 0.9113 0.5873 0.9827 0.021 Uiso 1 1 calc R U . . .
C30 C 0.84857(13) 0.72667(13) 1.02897(10) 0.0221(3) Uani 1 1 d . . . . .
H30A H 0.8410 0.7470 0.9701 0.026 Uiso 1 1 calc R U . . .
H30B H 0.7766 0.7312 1.0512 0.026 Uiso 1 1 calc R U . . .
C31 C 0.97057(14) 0.82434(14) 1.10143(10) 0.0260(3) Uani 1 1 d . . . . .
H31A H 0.9777 0.8030 1.1599 0.031 Uiso 1 1 calc R U . . .
H31B H 1.0421 0.8187 1.0789 0.031 Uiso 1 1 calc R U . . .
C32 C 0.98067(17) 0.95952(15) 1.12267(13) 0.0362(4) Uani 1 1 d . . . . .
H32A H 0.9127 0.9666 1.1494 0.043 Uiso 1 1 calc R U . . .
H32B H 0.9676 0.9790 1.0636 0.043 Uiso 1 1 calc R U . . .
C33 C 1.10676(18) 1.05806(17) 1.19037(14) 0.0441(5) Uani 1 1 d . . . . .
H33A H 1.1757 1.0361 1.1748 0.053 Uiso 0.37(2) 1 calc R U P A 1
H33B H 1.1196 1.1426 1.1844 0.053 Uiso 0.37(2) 1 calc R U P A 1
H33C H 1.1736 1.0580 1.1603 0.053 Uiso 0.63(2) 1 calc R U P A 2
H33D H 1.1045 1.1430 1.2023 0.053 Uiso 0.63(2) 1 calc R U P A 2
C35 C 0.72918(13) 0.35640(13) 0.93583(9) 0.0183(3) Uani 1 1 d . . . . .
H35A H 0.7971 0.3550 0.9073 0.022 Uiso 1 1 calc R U . . .
H35B H 0.7546 0.3508 0.9990 0.022 Uiso 1 1 calc R U . . .
C36 C 0.61017(14) 0.23934(14) 0.87810(11) 0.0244(3) Uani 1 1 d . . . . .
H36A H 0.5846 0.2429 0.8143 0.029 Uiso 1 1 calc R U . . .
H36B H 0.5416 0.2393 0.9062 0.029 Uiso 1 1 calc R U . . .
C37 C 0.62923(15) 0.11715(14) 0.87274(12) 0.0306(3) Uani 1 1 d . . . . .
H37A H 0.6967 0.1170 0.8434 0.037 Uiso 1 1 calc R U . . .
H37B H 0.6577 0.1157 0.9368 0.037 Uiso 1 1 calc R U . . .
C38 C 0.51185(17) -0.00239(16) 0.81800(15) 0.0437(5) Uani 1 1 d . . . . .
H38A H 0.4843 -0.0017 0.7536 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4440 -0.0015 0.8467 0.052 Uiso 1 1 calc R U . . .
C39 C 0.53053(19) -0.12492(17) 0.81415(17) 0.0515(6) Uani 1 1 d . . . . .
H39A H 0.4578 -0.1969 0.7663 0.062 Uiso 0.67(2) 1 calc R U P B 1
H39B H 0.6065 -0.1200 0.7945 0.062 Uiso 0.67(2) 1 calc R U P B 1
H39C H 0.5881 -0.1328 0.7764 0.062 Uiso 0.33(2) 1 calc R U P B 2
H39D H 0.4488 -0.1980 0.7826 0.062 Uiso 0.33(2) 1 calc R U P B 2
C0AA C 1.1095(19) 1.0623(17) 1.2872(13) 0.068(2) Uani 0.37(2) 1 d . . P A 1
H0AA H 1.0409 1.0836 1.3023 0.102 Uiso 0.37(2) 1 calc R U P A 1
H0AB H 1.1900 1.1267 1.3300 0.102 Uiso 0.37(2) 1 calc R U P A 1
H0AC H 1.0994 0.9793 1.2934 0.102 Uiso 0.37(2) 1 calc R U P A 1
C0AB C 1.1410(12) 1.0362(10) 1.2834(7) 0.068(2) Uani 0.63(2) 1 d . . P A 2
H0AD H 1.0712 1.0262 1.3105 0.102 Uiso 0.63(2) 1 calc R U P A 2
H0AE H 1.2162 1.1090 1.3260 0.102 Uiso 0.63(2) 1 calc R U P A 2
H0AF H 1.1578 0.9593 1.2735 0.102 Uiso 0.63(2) 1 calc R U P A 2
C1AA C 0.5437(12) -0.1495(8) 0.9005(8) 0.0655(19) Uani 0.67(2) 1 d . . P B 1
H1AA H 0.6194 -0.0821 0.9471 0.098 Uiso 0.67(2) 1 calc R U P B 1
H1AB H 0.5506 -0.2312 0.8923 0.098 Uiso 0.67(2) 1 calc R U P B 1
H1AC H 0.4700 -0.1520 0.9215 0.098 Uiso 0.67(2) 1 calc R U P B 1
C1AB C 0.590(2) -0.1310(16) 0.9212(14) 0.0655(19) Uani 0.33(2) 1 d . . P B 2
H1AD H 0.6774 -0.0687 0.9482 0.098 Uiso 0.33(2) 1 calc R U P B 2
H1AE H 0.5875 -0.2161 0.9154 0.098 Uiso 0.33(2) 1 calc R U P B 2
H1AF H 0.5402 -0.1116 0.9618 0.098 Uiso 0.33(2) 1 calc R U P 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
Cl1 C41 Cl2 111.90(13) . .
Cl1 C41 H41A 109.2 . .
Cl2 C41 H41A 109.2 . .
Cl1 C41 H41B 109.2 . .
Cl2 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C24 S1 C21 91.21(6) . .
C2 O1 C1 117.05(13) . .
C11 O2 C14 116.04(13) . .
C15 N1 C5 120.73(11) . .
C15 N1 C8 119.48(11) . .
C5 N1 C8 119.77(11) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C7 116.16(13) . .
O1 C2 C3 124.12(14) . .
C7 C2 C3 119.72(13) . .
C2 C3 C4 119.29(14) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 121.46(13) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 118.58(12) . .
C4 C5 N1 120.93(12) . .
C6 C5 N1 120.50(13) . .
C7 C6 C5 120.24(14) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.70(13) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 118.72(13) . .
C9 C8 N1 119.96(12) . .
C13 C8 N1 121.32(13) . .
C8 C9 C10 121.24(14) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 119.60(14) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
O2 C11 C10 124.08(14) . .
O2 C11 C12 116.47(14) . .
C10 C11 C12 119.44(14) . .
C13 C12 C11 120.58(14) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 120.37(14) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 118.44(12) . .
C16 C15 N1 120.16(12) . .
C20 C15 N1 121.40(12) . .
C17 C16 C15 120.79(12) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 121.27(12) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C19 117.74(12) . .
C17 C18 C21 121.41(12) . .
C19 C18 C21 120.83(12) . .
C20 C19 C18 121.14(13) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C15 120.56(12) . .
C19 C20 H20 119.7 . .
C15 C20 H20 119.7 . .
C22 C21 C18 128.57(12) . .
C22 C21 S1 111.31(9) . .
C18 C21 S1 120.07(10) . .
C21 C22 C23 112.12(12) . .
C21 C22 H22 123.9 . .
C23 C22 H22 123.9 . .
C24 C23 C22 113.49(11) . .
C24 C23 C28 110.78(11) . 2_667
C22 C23 C28 135.65(12) . 2_667
C23 C24 C25 111.32(11) . .
C23 C24 S1 111.86(9) . .
C25 C24 S1 136.76(10) . .
C26 C25 C27 121.76(11) . 2_667
C26 C25 C24 132.35(12) . .
C27 C25 C24 105.88(11) 2_667 .
C27 C26 C25 117.61(11) . .
C27 C26 H26 121.2 . .
C25 C26 H26 121.2 . .
C26 C27 C25 120.63(12) . 2_667
C26 C27 C28 127.84(11) . .
C25 C27 C28 111.52(11) 2_667 .
C23 C28 C27 100.50(10) 2_667 .
C23 C28 C29 111.89(11) 2_667 .
C27 C28 C29 111.53(10) . .
C23 C28 C35 112.20(10) 2_667 .
C27 C28 C35 111.78(11) . .
C29 C28 C35 108.82(11) . .
C30 C29 C28 115.76(11) . .
C30 C29 H29A 108.3 . .
C28 C29 H29A 108.3 . .
C30 C29 H29B 108.3 . .
C28 C29 H29B 108.3 . .
H29A C29 H29B 107.4 . .
C31 C30 C29 111.67(12) . .
C31 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
C31 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
C32 C31 C30 113.95(13) . .
C32 C31 H31A 108.8 . .
C30 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C31 C32 C33 113.79(15) . .
C31 C32 H32A 108.8 . .
C33 C32 H32A 108.8 . .
C31 C32 H32B 108.8 . .
C33 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C0AA C33 C32 110.2(8) . .
C0AB C33 C32 114.3(4) . .
C0AA C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
C0AA C33 H33B 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C0AB C33 H33C 108.7 . .
C32 C33 H33C 108.7 . .
C0AB C33 H33D 108.7 . .
C32 C33 H33D 108.7 . .
H33C C33 H33D 107.6 . .
C36 C35 C28 115.51(11) . .
C36 C35 H35A 108.4 . .
C28 C35 H35A 108.4 . .
C36 C35 H35B 108.4 . .
C28 C35 H35B 108.4 . .
H35A C35 H35B 107.5 . .
C35 C36 C37 111.85(12) . .
C35 C36 H36A 109.2 . .
C37 C36 H36A 109.2 . .
C35 C36 H36B 109.2 . .
C37 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C38 C37 C36 113.74(14) . .
C38 C37 H37A 108.8 . .
C36 C37 H37A 108.8 . .
C38 C37 H37B 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C37 C38 C39 113.67(16) . .
C37 C38 H38A 108.8 . .
C39 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
C39 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C1AA C39 C38 113.7(4) . .
C38 C39 C1AB 113.1(7) . .
C1AA C39 H39A 108.9 . .
C38 C39 H39A 108.8 . .
C1AA C39 H39B 108.8 . .
C38 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C38 C39 H39C 109.0 . .
C1AB C39 H39C 109.0 . .
C38 C39 H39D 109.0 . .
C1AB C39 H39D 109.0 . .
H39C C39 H39D 107.8 . .
C33 C0AA H0AA 109.5 . .
C33 C0AA H0AB 109.5 . .
H0AA C0AA H0AB 109.5 . .
C33 C0AA H0AC 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C33 C0AB H0AD 109.5 . .
C33 C0AB H0AE 109.5 . .
H0AD C0AB H0AE 109.5 . .
C33 C0AB H0AF 109.5 . .
H0AD C0AB H0AF 109.5 . .
H0AE C0AB H0AF 109.5 . .
C39 C1AA H1AA 109.5 . .
C39 C1AA H1AB 109.5 . .
H1AA C1AA H1AB 109.5 . .
C39 C1AA H1AC 109.4 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C39 C1AB H1AD 109.5 . .
C39 C1AB H1AE 109.4 . .
H1AD C1AB H1AE 109.5 . .
C39 C1AB H1AF 109.5 . .
H1AD C1AB H1AF 109.5 . .
H1AE C1AB H1AF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C41 1.750(2) .
Cl2 C41 1.751(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
S1 C24 1.7151(13) .
S1 C21 1.7498(13) .
O1 C2 1.3738(16) .
O1 C1 1.421(2) .
O2 C11 1.3745(18) .
O2 C14 1.432(2) .
N1 C15 1.4146(16) .
N1 C5 1.4190(17) .
N1 C8 1.4273(17) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C7 1.386(2) .
C2 C3 1.390(2) .
C3 C4 1.3927(19) .
C3 H3 0.9500 .
C4 C5 1.385(2) .
C4 H4 0.9500 .
C5 C6 1.3996(19) .
C6 C7 1.384(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.382(2) .
C8 C13 1.3932(19) .
C9 C10 1.395(2) .
C9 H9 0.9500 .
C10 C11 1.383(2) .
C10 H10 0.9500 .
C11 C12 1.392(2) .
C12 C13 1.382(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.3929(19) .
C15 C20 1.3987(19) .
C16 C17 1.3850(18) .
C16 H16 0.9500 .
C17 C18 1.3947(19) .
C17 H17 0.9500 .
C18 C19 1.4021(18) .
C18 C21 1.4668(17) .
C19 C20 1.3858(18) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.3746(18) .
C22 C23 1.4123(17) .
C22 H22 0.9500 .
C23 C24 1.3698(18) .
C23 C28 1.5159(17) 2_667
C24 C25 1.4537(17) .
C25 C26 1.3955(18) .
C25 C27 1.4176(17) 2_667
C26 C27 1.3874(17) .
C26 H26 0.9500 .
C27 C25 1.4175(17) 2_667
C27 C28 1.5294(17) .
C28 C23 1.5158(17) 2_667
C28 C29 1.5408(18) .
C28 C35 1.5478(18) .
C29 C30 1.5265(19) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.525(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.515(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.529(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C0AA 1.48(2) .
C33 C0AB 1.524(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 H33C 0.9900 .
C33 H33D 0.9900 .
C35 C36 1.524(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.525(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.520(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.530(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C1AA 1.422(11) .
C39 C1AB 1.70(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 H39C 0.9900 .
C39 H39D 0.9900 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C0AB H0AD 0.9800 .
C0AB H0AE 0.9800 .
C0AB H0AF 0.9800 .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C1AB H1AD 0.9800 .
C1AB H1AE 0.9800 .
C1AB H1AF 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_4
C1 O1 C2 C7 -171.21(14) . .
C1 O1 C2 C3 9.3(2) . .
O1 C2 C3 C4 178.58(13) . .
C7 C2 C3 C4 -0.9(2) . .
C2 C3 C4 C5 1.2(2) . .
C3 C4 C5 C6 -0.4(2) . .
C3 C4 C5 N1 179.80(13) . .
C15 N1 C5 C4 -40.02(19) . .
C8 N1 C5 C4 141.48(14) . .
C15 N1 C5 C6 140.13(14) . .
C8 N1 C5 C6 -38.37(19) . .
C4 C5 C6 C7 -0.7(2) . .
N1 C5 C6 C7 179.11(13) . .
C5 C6 C7 C2 1.0(2) . .
O1 C2 C7 C6 -179.70(13) . .
C3 C2 C7 C6 -0.2(2) . .
C15 N1 C8 C9 -43.16(19) . .
C5 N1 C8 C9 135.36(14) . .
C15 N1 C8 C13 136.85(14) . .
C5 N1 C8 C13 -44.63(19) . .
C13 C8 C9 C10 0.4(2) . .
N1 C8 C9 C10 -179.63(14) . .
C8 C9 C10 C11 1.6(2) . .
C14 O2 C11 C10 -4.6(2) . .
C14 O2 C11 C12 174.72(16) . .
C9 C10 C11 O2 177.30(15) . .
C9 C10 C11 C12 -2.0(2) . .
O2 C11 C12 C13 -178.75(14) . .
C10 C11 C12 C13 0.6(2) . .
C11 C12 C13 C8 1.3(2) . .
C9 C8 C13 C12 -1.8(2) . .
N1 C8 C13 C12 178.21(13) . .
C5 N1 C15 C16 146.67(13) . .
C8 N1 C15 C16 -34.83(19) . .
C5 N1 C15 C20 -34.5(2) . .
C8 N1 C15 C20 144.05(14) . .
C20 C15 C16 C17 -2.4(2) . .
N1 C15 C16 C17 176.53(13) . .
C15 C16 C17 C18 1.0(2) . .
C16 C17 C18 C19 1.2(2) . .
C16 C17 C18 C21 -177.21(13) . .
C17 C18 C19 C20 -2.1(2) . .
C21 C18 C19 C20 176.38(13) . .
C18 C19 C20 C15 0.7(2) . .
C16 C15 C20 C19 1.5(2) . .
N1 C15 C20 C19 -177.35(13) . .
C17 C18 C21 C22 159.62(14) . .
C19 C18 C21 C22 -18.8(2) . .
C17 C18 C21 S1 -17.57(18) . .
C19 C18 C21 S1 164.04(11) . .
C24 S1 C21 C22 -0.97(11) . .
C24 S1 C21 C18 176.67(11) . .
C18 C21 C22 C23 -176.70(13) . .
S1 C21 C22 C23 0.69(15) . .
C21 C22 C23 C24 0.07(17) . .
C21 C22 C23 C28 176.42(14) . 2_667
C22 C23 C24 C25 176.85(11) . .
C28 C23 C24 C25 -0.42(15) 2_667 .
C22 C23 C24 S1 -0.82(15) . .
C28 C23 C24 S1 -178.09(9) 2_667 .
C21 S1 C24 C23 1.01(11) . .
C21 S1 C24 C25 -175.81(15) . .
C23 C24 C25 C26 -178.73(14) . .
S1 C24 C25 C26 -1.9(2) . .
C23 C24 C25 C27 0.19(15) . 2_667
S1 C24 C25 C27 177.03(12) . 2_667
C27 C25 C26 C27 0.0(2) 2_667 .
C24 C25 C26 C27 178.79(13) . .
C25 C26 C27 C25 0.0(2) . 2_667
C25 C26 C27 C28 179.04(12) . .
C26 C27 C28 C23 -178.78(13) . 2_667
C25 C27 C28 C23 0.34(14) 2_667 2_667
C26 C27 C28 C29 -60.05(17) . .
C25 C27 C28 C29 119.07(12) 2_667 .
C26 C27 C28 C35 62.02(17) . .
C25 C27 C28 C35 -118.85(12) 2_667 .
C23 C28 C29 C30 56.35(15) 2_667 .
C27 C28 C29 C30 -55.34(15) . .
C35 C28 C29 C30 -179.11(11) . .
C28 C29 C30 C31 173.97(11) . .
C29 C30 C31 C32 180.00(13) . .
C30 C31 C32 C33 -176.06(15) . .
C31 C32 C33 C0AA -79.2(8) . .
C31 C32 C33 C0AB -56.3(6) . .
C23 C28 C35 C36 -58.94(15) 2_667 .
C27 C28 C35 C36 53.08(15) . .
C29 C28 C35 C36 176.70(11) . .
C28 C35 C36 C37 -179.62(12) . .
C35 C36 C37 C38 178.41(15) . .
C36 C37 C38 C39 -178.98(16) . .
C37 C38 C39 C1AA 71.4(6) . .
C37 C38 C39 C1AB 53.5(8) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339967
