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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000406.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_8000406
loop_
_publ_author_name
'Takahashi, Yukihiro'
'Takehisa, Mika'
'Tanaka, Eri'
'Harada, Jun'
'Kumai, Reiji'
'Inabe, Tamotsu'
_publ_section_title
;
 Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil
 Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1336
_journal_paper_doi               10.1021/acs.jpclett.9b03847
_journal_year                    2020
_chemical_formula_moiety         '2(C3 H2 S2), 2(C3 Cl2 O), 2(C14 H8 N2)'
_chemical_formula_sum            'C40 H20 Cl4 N4 O2 S4'
_chemical_formula_weight         858.64
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                85.5563(9)
_cell_angle_beta                 89.7552(10)
_cell_angle_gamma                88.3859(9)
_cell_formula_units_Z            2
_cell_length_a                   7.5852(5)
_cell_length_b                   7.6749(5)
_cell_length_c                   30.6240(18)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    230
_cell_measurement_theta_max      29.949
_cell_measurement_theta_min      2.668
_cell_volume                     1776.7(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      230
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0835 before and 0.0333 after correction. The Ratio of minimum to maximum transmission is 0.9368. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+0.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9156
_reflns_number_total             10352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz9b03847_si_003.cif
_cod_data_source_block           (TTF)(DAzP)2(CA)_230K
_cod_database_code               8000406
_shelxl_version_number           2014/6
_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_max   0.953
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.53196(5) 0.54605(5) 0.06925(2) 0.03535(9) Uani 1 1 d .
S2 S 0.61613(5) 0.75740(5) -0.01209(2) 0.03464(9) Uani 1 1 d .
C1 C 0.5311(2) 0.56301(18) 0.01201(5) 0.0303(3) Uani 1 1 d .
C2 C 0.6586(2) 0.8456(2) 0.03730(5) 0.0362(3) Uani 1 1 d .
H2 H 0.7066 0.9569 0.0381 0.043 Uiso 1 1 calc R
C3 C 0.6207(2) 0.7500(2) 0.07373(5) 0.0371(3) Uani 1 1 d .
H3 H 0.6412 0.7913 0.1013 0.045 Uiso 1 1 calc R
Cl1 Cl 0.13963(6) 0.83008(5) 0.04078(2) 0.04418(10) Uani 1 1 d .
Cl2 Cl 0.02765(6) 0.49921(6) 0.10186(2) 0.04640(10) Uani 1 1 d .
O1 O 0.10885(17) 0.77294(15) -0.05143(4) 0.0443(3) Uani 1 1 d .
C4 C 0.05633(19) 0.65030(18) -0.02805(5) 0.0315(3) Uani 1 1 d .
C5 C 0.06500(19) 0.64608(18) 0.02030(5) 0.0308(3) Uani 1 1 d .
C6 C 0.01660(19) 0.50638(19) 0.04629(5) 0.0310(3) Uani 1 1 d .
S3 S 0.37687(6) 0.25415(5) 0.51006(2) 0.04065(10) Uani 1 1 d .
S4 S 0.48128(5) 0.08681(5) 0.43046(2) 0.03440(8) Uani 1 1 d .
C7 C 0.4700(2) 0.07120(18) 0.48748(5) 0.0355(3) Uani 1 1 d .
C8 C 0.3372(2) 0.37029(19) 0.46017(6) 0.0375(3) Uani 1 1 d .
H8 H 0.2846 0.4829 0.4585 0.045 Uiso 1 1 calc R
C9 C 0.3841(2) 0.2939(2) 0.42435(5) 0.0372(3) Uani 1 1 d .
H9 H 0.3651 0.3508 0.3964 0.045 Uiso 1 1 calc R
Cl3 Cl 0.85938(6) 0.35384(5) 0.45367(2) 0.04150(9) Uani 1 1 d .
Cl4 Cl 0.99257(6) 0.04324(6) 0.39777(2) 0.04235(10) Uani 1 1 d .
O2 O 0.87684(17) 0.25534(15) 0.54709(4) 0.0438(3) Uani 1 1 d .
C10 C 0.93549(19) 0.14035(18) 0.52549(5) 0.0303(3) Uani 1 1 d .
C11 C 0.93585(19) 0.15772(17) 0.47723(5) 0.0290(3) Uani 1 1 d .
C12 C 0.99256(19) 0.02651(19) 0.45355(5) 0.0295(3) Uani 1 1 d .
N1 N 0.6507(2) 0.69644(19) 0.17803(5) 0.0415(3) Uani 1 1 d .
N2 N 0.84715(18) 0.80449(19) 0.23015(5) 0.0411(3) Uani 1 1 d .
C13 C 0.8003(2) 0.7619(2) 0.19061(6) 0.0453(4) Uani 1 1 d .
H13 H 0.8854 0.7810 0.1685 0.054 Uiso 1 1 calc R
C14 C 0.7620(2) 0.8182(2) 0.30571(5) 0.0360(3) Uani 1 1 d .
H14 H 0.8710 0.8650 0.3123 0.043 Uiso 1 1 calc R
C15 C 0.6405(2) 0.7910(2) 0.33761(5) 0.0357(3) Uani 1 1 d .
H15 H 0.6669 0.8195 0.3661 0.043 Uiso 1 1 calc R
C16 C 0.3428(2) 0.6947(2) 0.36131(6) 0.0394(3) Uani 1 1 d .
H16 H 0.3638 0.7260 0.3899 0.047 Uiso 1 1 calc R
C17 C 0.1832(2) 0.6239(2) 0.35127(6) 0.0444(4) Uani 1 1 d .
H17 H 0.0972 0.6066 0.3733 0.053 Uiso 1 1 calc R
C18 C 0.1484(2) 0.5782(2) 0.30940(6) 0.0421(4) Uani 1 1 d .
H18 H 0.0402 0.5282 0.3034 0.051 Uiso 1 1 calc R
C19 C 0.2418(2) 0.5670(2) 0.23175(6) 0.0391(3) Uani 1 1 d .
H19 H 0.1336 0.5197 0.2247 0.047 Uiso 1 1 calc R
C20 C 0.3626(2) 0.5958(2) 0.19976(6) 0.0398(4) Uani 1 1 d .
H20 H 0.3376 0.5692 0.1710 0.048 Uiso 1 1 calc R
C21 C 0.72665(19) 0.77649(18) 0.26189(5) 0.0311(3) Uani 1 1 d .
C22 C 0.4718(2) 0.71968(18) 0.32923(5) 0.0312(3) Uani 1 1 d .
C23 C 0.2720(2) 0.60550(19) 0.27605(5) 0.0335(3) Uani 1 1 d .
C24 C 0.5290(2) 0.66710(18) 0.20960(5) 0.0317(3) Uani 1 1 d .
C25 C 0.56224(18) 0.70584(17) 0.25289(5) 0.0275(3) Uani 1 1 d .
C26 C 0.43553(18) 0.67621(17) 0.28624(5) 0.0282(3) Uani 1 1 d .
N3 N 0.5308(2) 0.2348(2) 0.32787(5) 0.0502(4) Uani 1 1 d .
N4 N 0.7919(2) 0.3110(2) 0.28695(6) 0.0537(4) Uani 1 1 d .
C27 C 0.6932(3) 0.2946(3) 0.32281(7) 0.0589(6) Uani 1 1 d .
H27 H 0.7455 0.3303 0.3483 0.071 Uiso 1 1 calc R
C28 C 0.8084(2) 0.2760(2) 0.20940(7) 0.0493(5) Uani 1 1 d .
H28 H 0.9242 0.3167 0.2083 0.059 Uiso 1 1 calc R
C29 C 0.7324(2) 0.2311(2) 0.17270(7) 0.0476(4) Uani 1 1 d .
H29 H 0.7961 0.2418 0.1463 0.057 Uiso 1 1 calc R
C30 C 0.4728(3) 0.1225(2) 0.13474(6) 0.0515(5) Uani 1 1 d .
H30 H 0.5322 0.1331 0.1077 0.062 Uiso 1 1 calc R
C31 C 0.3043(3) 0.0633(3) 0.13661(7) 0.0608(6) Uani 1 1 d .
H31 H 0.2493 0.0348 0.1108 0.073 Uiso 1 1 calc R
C32 C 0.2144(3) 0.0450(2) 0.17557(7) 0.0523(5) Uani 1 1 d .
H32 H 0.0990 0.0032 0.1761 0.063 Uiso 1 1 calc R
C33 C 0.2033(2) 0.0730(2) 0.25593(6) 0.0430(4) Uani 1 1 d .
H33 H 0.0889 0.0288 0.2576 0.052 Uiso 1 1 calc R
C34 C 0.2795(2) 0.1208(2) 0.29249(6) 0.0446(4) Uani 1 1 d .
H34 H 0.2172 0.1113 0.3191 0.053 Uiso 1 1 calc R
C35 C 0.7162(2) 0.26293(19) 0.25031(6) 0.0382(3) Uani 1 1 d .
C36 C 0.5576(2) 0.16738(19) 0.17249(5) 0.0360(3) Uani 1 1 d .
C37 C 0.2918(2) 0.08743(19) 0.21452(6) 0.0345(3) Uani 1 1 d .
C38 C 0.4539(2) 0.18596(19) 0.29137(5) 0.0351(3) Uani 1 1 d .
C39 C 0.54441(18) 0.19852(17) 0.25117(5) 0.0280(3) Uani 1 1 d .
C40 C 0.46493(18) 0.15004(17) 0.21261(5) 0.0273(3) Uani 1 1 d .
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
C3 S1 C1 94.83(7) . .
C2 S2 C1 95.02(7) . .
S1 C1 S2 114.54(8) . .
C1 C1 S1 123.06(14) 2_665 .
C1 C1 S2 122.40(14) 2_665 .
S2 C2 H2 121.3 . .
C3 C2 S2 117.40(12) . .
C3 C2 H2 121.3 . .
S1 C3 H3 120.9 . .
C2 C3 S1 118.20(12) . .
C2 C3 H3 120.9 . .
O1 C4 C5 121.98(14) . .
O1 C4 C6 121.94(14) . 2_565
C5 C4 C6 116.06(12) . 2_565
C4 C5 Cl1 115.56(10) . .
C6 C5 Cl1 122.22(12) . .
C6 C5 C4 122.22(13) . .
C4 C6 Cl2 115.63(11) 2_565 .
C5 C6 Cl2 122.67(12) . .
C5 C6 C4 121.67(13) . 2_565
C8 S3 C7 95.00(7) . .
C9 S4 C7 94.64(7) . .
S4 C7 S3 114.85(8) . .
C7 C7 S3 122.32(16) 2_656 .
C7 C7 S4 122.83(15) 2_656 .
S3 C8 H8 121.3 . .
C9 C8 S3 117.32(12) . .
C9 C8 H8 121.3 . .
S4 C9 H9 120.9 . .
C8 C9 S4 118.19(13) . .
C8 C9 H9 120.9 . .
O2 C10 C11 122.16(13) . .
O2 C10 C12 121.51(14) . 2_756
C11 C10 C12 116.32(11) . 2_756
C10 C11 Cl3 115.63(10) . .
C12 C11 Cl3 122.55(12) . .
C12 C11 C10 121.81(13) . .
C10 C12 Cl4 115.57(10) 2_756 .
C11 C12 Cl4 122.57(12) . .
C11 C12 C10 121.83(13) . 2_756
C13 N1 C24 115.76(14) . .
C13 N2 C21 115.65(14) . .
N1 C13 N2 129.16(16) . .
N1 C13 H13 115.4 . .
N2 C13 H13 115.4 . .
C15 C14 H14 119.6 . .
C15 C14 C21 120.73(14) . .
C21 C14 H14 119.6 . .
C14 C15 H15 119.1 . .
C14 C15 C22 121.82(14) . .
C22 C15 H15 119.1 . .
C17 C16 H16 119.9 . .
C17 C16 C22 120.14(16) . .
C22 C16 H16 119.9 . .
C16 C17 H17 119.5 . .
C18 C17 C16 121.06(16) . .
C18 C17 H17 119.5 . .
C17 C18 H18 119.7 . .
C17 C18 C23 120.62(15) . .
C23 C18 H18 119.7 . .
C20 C19 H19 118.7 . .
C20 C19 C23 122.59(14) . .
C23 C19 H19 118.7 . .
C19 C20 H20 120.0 . .
C19 C20 C24 119.95(15) . .
C24 C20 H20 120.0 . .
N2 C21 C14 120.65(14) . .
N2 C21 C25 120.85(14) . .
C25 C21 C14 118.50(14) . .
C16 C22 C15 122.87(14) . .
C16 C22 C26 118.95(14) . .
C26 C22 C15 118.17(14) . .
C18 C23 C19 123.42(15) . .
C18 C23 C26 118.48(15) . .
C26 C23 C19 118.10(14) . .
N1 C24 C20 120.57(14) . .
N1 C24 C25 120.79(14) . .
C25 C24 C20 118.64(14) . .
C24 C25 C21 117.78(14) . .
C24 C25 C26 121.32(13) . .
C26 C25 C21 120.90(13) . .
C22 C26 C23 120.71(14) . .
C25 C26 C22 119.89(13) . .
C25 C26 C23 119.40(13) . .
C27 N3 C38 115.74(17) . .
C27 N4 C35 115.46(17) . .
N3 C27 H27 115.4 . .
N4 C27 N3 129.27(17) . .
N4 C27 H27 115.4 . .
C29 C28 H28 119.5 . .
C29 C28 C35 121.01(15) . .
C35 C28 H28 119.5 . .
C28 C29 H29 119.0 . .
C28 C29 C36 121.95(16) . .
C36 C29 H29 119.0 . .
C31 C30 H30 119.6 . .
C31 C30 C36 120.80(18) . .
C36 C30 H30 119.6 . .
C30 C31 H31 119.5 . .
C30 C31 C32 121.09(18) . .
C32 C31 H31 119.5 . .
C31 C32 H32 119.5 . .
C31 C32 C37 120.93(18) . .
C37 C32 H32 119.5 . .
C34 C33 H33 119.2 . .
C34 C33 C37 121.68(15) . .
C37 C33 H33 119.2 . .
C33 C34 H34 119.6 . .
C33 C34 C38 120.77(15) . .
C38 C34 H34 119.6 . .
N4 C35 C28 120.83(16) . .
N4 C35 C39 120.91(17) . .
C39 C35 C28 118.26(15) . .
C30 C36 C29 123.54(17) . .
C30 C36 C40 118.30(16) . .
C40 C36 C29 118.16(15) . .
C32 C37 C33 123.27(16) . .
C32 C37 C40 118.08(16) . .
C40 C37 C33 118.65(14) . .
N3 C38 C34 121.07(16) . .
N3 C38 C39 120.43(16) . .
C39 C38 C34 118.51(15) . .
C35 C39 C40 120.72(14) . .
C38 C39 C35 118.19(14) . .
C38 C39 C40 121.09(13) . .
C37 C40 C36 120.80(14) . .
C39 C40 C36 119.89(13) . .
C39 C40 C37 119.30(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7477(14) .
S1 C3 1.7366(17) .
S2 C1 1.7511(14) .
S2 C2 1.7392(16) .
C1 C1 1.356(3) 2_665
C2 H2 0.9400 .
C2 C3 1.322(2) .
C3 H3 0.9400 .
Cl1 C5 1.7009(14) .
Cl2 C6 1.7009(15) .
O1 C4 1.2130(17) .
C4 C5 1.480(2) .
C4 C6 1.486(2) 2_565
C5 C6 1.344(2) .
C6 C4 1.486(2) 2_565
S3 C7 1.7432(14) .
S3 C8 1.7312(17) .
S4 C7 1.7428(16) .
S4 C9 1.7305(16) .
C7 C7 1.355(3) 2_656
C8 H8 0.9400 .
C8 C9 1.326(2) .
C9 H9 0.9400 .
Cl3 C11 1.7055(14) .
Cl4 C12 1.7032(14) .
O2 C10 1.2167(17) .
C10 C11 1.474(2) .
C10 C12 1.479(2) 2_756
C11 C12 1.3457(19) .
C12 C10 1.479(2) 2_756
N1 C13 1.325(2) .
N1 C24 1.344(2) .
N2 C13 1.331(2) .
N2 C21 1.341(2) .
C13 H13 0.9400 .
C14 H14 0.9400 .
C14 C15 1.348(2) .
C14 C21 1.432(2) .
C15 H15 0.9400 .
C15 C22 1.438(2) .
C16 H16 0.9400 .
C16 C17 1.386(3) .
C16 C22 1.390(2) .
C17 H17 0.9400 .
C17 C18 1.384(3) .
C18 H18 0.9400 .
C18 C23 1.391(2) .
C19 H19 0.9400 .
C19 C20 1.348(3) .
C19 C23 1.432(2) .
C20 H20 0.9400 .
C20 C24 1.432(2) .
C21 C25 1.4104(19) .
C22 C26 1.413(2) .
C23 C26 1.413(2) .
C24 C25 1.406(2) .
C25 C26 1.409(2) .
N3 C27 1.331(3) .
N3 C38 1.346(2) .
N4 C27 1.326(3) .
N4 C35 1.344(2) .
C27 H27 0.9400 .
C28 H28 0.9400 .
C28 C29 1.339(3) .
C28 C35 1.430(3) .
C29 H29 0.9400 .
C29 C36 1.426(2) .
C30 H30 0.9400 .
C30 C31 1.368(3) .
C30 C36 1.396(3) .
C31 H31 0.9400 .
C31 C32 1.372(3) .
C32 H32 0.9400 .
C32 C37 1.397(2) .
C33 H33 0.9400 .
C33 C34 1.343(3) .
C33 C37 1.430(2) .
C34 H34 0.9400 .
C34 C38 1.427(2) .
C35 C39 1.406(2) .
C36 C40 1.412(2) .
C37 C40 1.410(2) .
C38 C39 1.405(2) .
C39 C40 1.4084(19) .
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
S2 C2 C3 S1 -0.14(19) . .
C1 S1 C3 C2 -0.61(15) . .
C1 S2 C2 C3 0.80(15) . .
C2 S2 C1 S1 -1.18(10) . .
C2 S2 C1 C1 178.44(18) . 2_665
C3 S1 C1 S2 1.12(10) . .
C3 S1 C1 C1 -178.50(19) . 2_665
Cl1 C5 C6 Cl2 -0.8(2) . .
Cl1 C5 C6 C4 177.07(11) . 2_565
O1 C4 C5 Cl1 4.2(2) . .
O1 C4 C5 C6 -176.03(15) . .
C4 C5 C6 Cl2 179.45(11) . .
C4 C5 C6 C4 -2.7(2) . 2_565
C6 C4 C5 Cl1 -177.22(11) 2_565 .
C6 C4 C5 C6 2.6(2) 2_565 .
S3 C8 C9 S4 -0.3(2) . .
C7 S3 C8 C9 -0.01(16) . .
C7 S4 C9 C8 0.50(16) . .
C8 S3 C7 S4 0.35(11) . .
C8 S3 C7 C7 179.8(2) . 2_656
C9 S4 C7 S3 -0.49(11) . .
C9 S4 C7 C7 -180.0(2) . 2_656
Cl3 C11 C12 Cl4 -0.29(19) . .
Cl3 C11 C12 C10 177.73(11) . 2_756
O2 C10 C11 Cl3 3.3(2) . .
O2 C10 C11 C12 -176.51(15) . .
C10 C11 C12 Cl4 179.50(11) . .
C10 C11 C12 C10 -2.5(2) . 2_756
C12 C10 C11 Cl3 -177.84(10) 2_756 .
C12 C10 C11 C12 2.4(2) 2_756 .
N1 C24 C25 C21 0.1(2) . .
N1 C24 C25 C26 179.79(13) . .
N2 C21 C25 C24 -0.4(2) . .
N2 C21 C25 C26 179.94(13) . .
C13 N1 C24 C20 -179.74(15) . .
C13 N1 C24 C25 0.3(2) . .
C13 N2 C21 C14 -179.67(15) . .
C13 N2 C21 C25 0.2(2) . .
C14 C15 C22 C16 -178.28(15) . .
C14 C15 C22 C26 0.6(2) . .
C14 C21 C25 C24 179.44(13) . .
C14 C21 C25 C26 -0.2(2) . .
C15 C14 C21 N2 179.62(15) . .
C15 C14 C21 C25 -0.2(2) . .
C15 C22 C26 C23 179.95(13) . .
C15 C22 C26 C25 -1.0(2) . .
C16 C17 C18 C23 -1.2(3) . .
C16 C22 C26 C23 -1.1(2) . .
C16 C22 C26 C25 177.91(13) . .
C17 C16 C22 C15 -179.42(15) . .
C17 C16 C22 C26 1.7(2) . .
C17 C18 C23 C19 -177.72(16) . .
C17 C18 C23 C26 1.8(2) . .
C18 C23 C26 C22 -0.6(2) . .
C18 C23 C26 C25 -179.65(13) . .
C19 C20 C24 N1 179.96(15) . .
C19 C20 C24 C25 -0.1(2) . .
C19 C23 C26 C22 178.92(13) . .
C19 C23 C26 C25 -0.1(2) . .
C20 C19 C23 C18 179.37(16) . .
C20 C19 C23 C26 -0.1(2) . .
C20 C24 C25 C21 -179.79(13) . .
C20 C24 C25 C26 -0.1(2) . .
C21 N2 C13 N1 0.4(3) . .
C21 C14 C15 C22 0.0(2) . .
C21 C25 C26 C22 0.8(2) . .
C21 C25 C26 C23 179.90(13) . .
C22 C16 C17 C18 -0.6(3) . .
C23 C19 C20 C24 0.3(2) . .
C24 N1 C13 N2 -0.6(3) . .
C24 C25 C26 C22 -178.80(13) . .
C24 C25 C26 C23 0.3(2) . .
N3 C38 C39 C35 0.1(2) . .
N3 C38 C39 C40 -179.18(13) . .
N4 C35 C39 C38 0.1(2) . .
N4 C35 C39 C40 179.32(14) . .
C27 N3 C38 C34 -179.56(15) . .
C27 N3 C38 C39 0.3(2) . .
C27 N4 C35 C28 179.41(16) . .
C27 N4 C35 C39 -0.6(2) . .
C28 C29 C36 C30 178.71(17) . .
C28 C29 C36 C40 -0.8(2) . .
C28 C35 C39 C38 -179.93(14) . .
C28 C35 C39 C40 -0.7(2) . .
C29 C28 C35 N4 -178.84(17) . .
C29 C28 C35 C39 1.2(2) . .
C29 C36 C40 C37 -179.87(14) . .
C29 C36 C40 C39 1.3(2) . .
C30 C31 C32 C37 0.5(3) . .
C30 C36 C40 C37 0.6(2) . .
C30 C36 C40 C39 -178.28(14) . .
C31 C30 C36 C29 -179.51(17) . .
C31 C30 C36 C40 0.0(3) . .
C31 C32 C37 C33 179.16(18) . .
C31 C32 C37 C40 0.1(3) . .
C32 C37 C40 C36 -0.6(2) . .
C32 C37 C40 C39 178.23(14) . .
C33 C34 C38 N3 179.74(16) . .
C33 C34 C38 C39 -0.1(2) . .
C33 C37 C40 C36 -179.74(14) . .
C33 C37 C40 C39 -0.9(2) . .
C34 C33 C37 C32 -177.60(17) . .
C34 C33 C37 C40 1.5(2) . .
C34 C38 C39 C35 179.96(14) . .
C34 C38 C39 C40 0.7(2) . .
C35 N4 C27 N3 1.1(3) . .
C35 C28 C29 C36 -0.4(3) . .
C35 C39 C40 C36 -0.5(2) . .
C35 C39 C40 C37 -179.41(13) . .
C36 C30 C31 C32 -0.5(3) . .
C37 C33 C34 C38 -0.9(3) . .
C38 N3 C27 N4 -1.0(3) . .
C38 C39 C40 C36 178.70(13) . .
C38 C39 C40 C37 -0.2(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344065
