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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/11/7221128.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_7221128
loop_
_publ_author_name
'Salmerón-Valverde, Amparo'
'Bernès, Sylvain'
_publ_section_title
;
 Crystal growth and characterization of solvated organic charge-transfer
 complexes built on TTF and 9-dicyanomethylenefluorene derivatives
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6227
_journal_paper_doi               10.1039/C5CE01059D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C17 H5 N5 O8), 3(C6 H4 S4), 2(C2 H3 N)'
_chemical_formula_sum            'C56 H28 N12 O16 S12'
_chemical_formula_weight         1509.62
_chemical_melting_point          507
_chemical_name_systematic
'tris(Tetrathiafulvalene) bis(9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid) acetonitrile disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-06
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.535(8)
_cell_angle_beta                 100.525(9)
_cell_angle_gamma                90.877(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0608(10)
_cell_length_b                   10.3528(11)
_cell_length_c                   15.612(2)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.81
_cell_measurement_theta_min      4.77
_cell_volume                     1520.2(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
SHELXTL-Plus (Siemens, 1996) and MERCURY (Macrae et al., 2008)
;
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6125
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_type              FN4
_diffrn_source_voltage           50
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.39349
_exptl_absorpt_correction_T_min  0.34887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ' XSCANS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+2.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3746
_reflns_number_total             5172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01059d2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7221123--7221128.cif.'
_cod_database_code               7221128
_shelx_shelxl_version_number     2014/7
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
C1 C -0.2599(4) 0.1957(4) 0.8606(3) 0.0316(9) Uani 1 1 d . .
H1A H -0.3294 0.1444 0.8699 0.038 Uiso 1 1 calc R U
C2 C -0.2563(4) 0.3371(4) 0.8901(3) 0.0324(9) Uani 1 1 d . .
C3 C -0.1545(4) 0.4131(4) 0.8738(3) 0.0355(10) Uani 1 1 d . .
H3A H -0.1543 0.5073 0.8913 0.043 Uiso 1 1 calc R U
C4 C -0.0537(4) 0.3494(4) 0.8317(3) 0.0314(9) Uani 1 1 d . .
C4A C -0.0490(4) 0.2086(4) 0.8059(3) 0.0289(9) Uani 1 1 d . .
C4B C 0.0449(4) 0.1120(4) 0.7650(3) 0.0280(9) Uani 1 1 d . .
C5 C 0.1743(4) 0.1212(4) 0.7460(3) 0.0334(9) Uani 1 1 d . .
C6 C 0.2334(4) 0.0094(4) 0.6988(3) 0.0367(10) Uani 1 1 d . .
H6A H 0.3183 0.0181 0.6847 0.044 Uiso 1 1 calc R U
C7 C 0.1628(4) -0.1145(4) 0.6736(3) 0.0350(10) Uani 1 1 d . .
C8 C 0.0417(4) -0.1350(4) 0.6964(3) 0.0345(10) Uani 1 1 d . .
H8A H -0.0004 -0.2219 0.6804 0.041 Uiso 1 1 calc R U
C8A C -0.0176(4) -0.0209(4) 0.7450(3) 0.0283(9) Uani 1 1 d . .
C9 C -0.1423(4) -0.0125(4) 0.7780(3) 0.0281(9) Uani 1 1 d . .
C9A C -0.1588(4) 0.1324(4) 0.8175(3) 0.0280(9) Uani 1 1 d . .
C10 C -0.2278(4) -0.1213(4) 0.7753(3) 0.0296(9) Uani 1 1 d . .
C11 C -0.3566(5) -0.1043(4) 0.8023(3) 0.0376(10) Uani 1 1 d . .
N12 N -0.4577(4) -0.0938(4) 0.8242(3) 0.0576(12) Uani 1 1 d . .
C13 C -0.1912(4) -0.2590(4) 0.7488(3) 0.0366(10) Uani 1 1 d . .
N14 N -0.1612(5) -0.3681(4) 0.7309(3) 0.0582(12) Uani 1 1 d . .
C15 C -0.3628(4) 0.4056(4) 0.9372(3) 0.0371(10) Uani 1 1 d . .
O16 O -0.3702(4) 0.5323(3) 0.9459(3) 0.0541(9) Uani 1 1 d D .
H16 H -0.437(4) 0.573(6) 0.979(4) 0.081 Uiso 1 1 d D U
O17 O -0.4398(3) 0.3399(3) 0.9651(2) 0.0526(9) Uani 1 1 d . .
N18 N 0.0378(4) 0.4365(4) 0.8060(3) 0.0424(9) Uani 1 1 d . .
O19 O 0.0794(4) 0.5465(3) 0.8621(3) 0.0644(11) Uani 1 1 d . .
O20 O 0.0650(3) 0.3952(3) 0.7297(2) 0.0490(8) Uani 1 1 d . .
N21 N 0.2643(4) 0.2469(4) 0.7835(3) 0.0451(10) Uani 1 1 d . .
O22 O 0.3491(4) 0.2650(4) 0.7410(3) 0.0693(12) Uani 1 1 d . .
O23 O 0.2546(3) 0.3229(3) 0.8588(2) 0.0500(8) Uani 1 1 d . .
N24 N 0.2215(4) -0.2332(4) 0.6193(3) 0.0479(10) Uani 1 1 d . .
O25 O 0.1534(4) -0.3412(4) 0.5901(3) 0.0777(13) Uani 1 1 d . .
O26 O 0.3349(4) -0.2173(4) 0.6049(3) 0.0649(11) Uani 1 1 d . .
S27 S -0.13317(13) -0.15998(14) 0.49434(9) 0.0518(4) Uani 1 1 d . .
C28 C -0.1749(7) -0.3295(5) 0.4774(4) 0.0640(16) Uani 1 1 d . .
H28A H -0.1241 -0.3967 0.4475 0.077 Uiso 1 1 calc R U
C29 C -0.2797(6) -0.3606(5) 0.5077(4) 0.0622(15) Uani 1 1 d . .
H29A H -0.3056 -0.4504 0.5006 0.075 Uiso 1 1 calc R U
S30 S -0.36874(12) -0.22865(12) 0.56136(9) 0.0486(3) Uani 1 1 d . .
C31 C -0.2638(4) -0.1024(4) 0.5503(3) 0.0371(10) Uani 1 1 d . .
C32 C -0.2843(4) 0.0322(4) 0.5850(3) 0.0351(10) Uani 1 1 d . .
S33 S -0.42878(11) 0.08748(12) 0.62761(9) 0.0438(3) Uani 1 1 d . .
C34 C -0.3852(5) 0.2575(5) 0.6486(4) 0.0511(13) Uani 1 1 d . .
H34A H -0.4413 0.3234 0.6732 0.061 Uiso 1 1 calc R U
C35 C -0.2712(5) 0.2914(5) 0.6289(3) 0.0493(12) Uani 1 1 d . .
H35A H -0.2440 0.3818 0.6386 0.059 Uiso 1 1 calc R U
S36 S -0.17267(12) 0.16101(12) 0.58408(9) 0.0456(3) Uani 1 1 d . .
S37 S 0.14270(13) 0.16956(12) 1.01214(9) 0.0494(3) Uani 1 1 d . .
C38 C 0.2838(5) 0.1078(6) 0.9707(4) 0.0588(14) Uani 1 1 d . .
H38A H 0.3561 0.1662 0.9724 0.071 Uiso 1 1 calc R U
C39 C 0.2862(5) -0.0242(7) 0.9365(4) 0.0611(15) Uani 1 1 d . .
H39A H 0.3600 -0.0617 0.9125 0.073 Uiso 1 1 calc R U
S40 S 0.14955(13) -0.12697(13) 0.93708(9) 0.0490(3) Uani 1 1 d . .
C41 C 0.0597(4) 0.0090(4) 0.9892(3) 0.0368(10) Uani 1 1 d . .
C42 C 0.6399(8) 0.3867(8) 1.2120(7) 0.106(3) Uani 1 1 d . .
H42A H 0.7098 0.3322 1.2294 0.159 Uiso 1 1 calc R U
H42B H 0.6803 0.4694 1.2090 0.159 Uiso 1 1 calc R U
H42C H 0.5867 0.3374 1.1531 0.159 Uiso 1 1 calc R U
C43 C 0.5553(8) 0.4178(7) 1.2779(7) 0.087(2) Uani 1 1 d . .
N44 N 0.4866(7) 0.4417(6) 1.3333(6) 0.114(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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 -2
-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
C9A C1 C2 119.4(4) .
C9A C1 H1A 120.3 .
C2 C1 H1A 120.3 .
C3 C2 C1 120.1(4) .
C3 C2 C15 120.2(4) .
C1 C2 C15 119.7(4) .
C4 C3 C2 120.2(4) .
C4 C3 H3A 119.9 .
C2 C3 H3A 119.9 .
C3 C4 C4A 121.7(4) .
C3 C4 N18 115.9(4) .
C4A C4 N18 122.0(4) .
C4 C4A C9A 117.1(3) .
C4 C4A C4B 135.2(4) .
C9A C4A C4B 107.7(3) .
C5 C4B C8A 117.0(3) .
C5 C4B C4A 135.9(4) .
C8A C4B C4A 107.1(3) .
C6 C5 C4B 122.4(4) .
C6 C5 N21 114.5(4) .
C4B C5 N21 122.7(4) .
C7 C6 C5 117.7(4) .
C7 C6 H6A 121.2 .
C5 C6 H6A 121.2 .
C8 C7 C6 124.0(4) .
C8 C7 N24 117.7(4) .
C6 C7 N24 118.2(4) .
C7 C8 C8A 117.9(4) .
C7 C8 H8A 121.0 .
C8A C8 H8A 121.0 .
C8 C8A C4B 120.3(4) .
C8 C8A C9 129.9(4) .
C4B C8A C9 109.7(3) .
C10 C9 C8A 126.4(3) .
C10 C9 C9A 127.1(4) .
C8A C9 C9A 106.4(3) .
C1 C9A C4A 121.3(4) .
C1 C9A C9 129.9(4) .
C4A C9A C9 108.8(3) .
C9 C10 C11 122.8(4) .
C9 C10 C13 122.5(4) .
C11 C10 C13 114.6(3) .
N12 C11 C10 178.2(5) .
N14 C13 C10 177.6(5) .
O17 C15 O16 123.6(4) .
O17 C15 C2 119.8(4) .
O16 C15 C2 116.6(4) .
C15 O16 H16 114(4) .
O19 N18 O20 124.7(4) .
O19 N18 C4 117.4(4) .
O20 N18 C4 118.0(3) .
O22 N21 O23 123.9(4) .
O22 N21 C5 118.5(4) .
O23 N21 C5 117.5(4) .
O25 N24 O26 123.9(4) .
O25 N24 C7 118.1(4) .
O26 N24 C7 118.0(4) .
C31 S27 C28 94.7(3) .
C29 C28 S27 118.1(4) .
C29 C28 H28A 121.0 .
S27 C28 H28A 121.0 .
C28 C29 S30 117.5(5) .
C28 C29 H29A 121.2 .
S30 C29 H29A 121.2 .
C29 S30 C31 94.6(3) .
C32 C31 S27 123.5(3) .
C32 C31 S30 121.5(3) .
S27 C31 S30 115.0(3) .
C31 C32 S36 122.5(3) .
C31 C32 S33 122.7(3) .
S36 C32 S33 114.8(2) .
C34 S33 C32 94.7(2) .
C35 C34 S33 118.3(4) .
C35 C34 H34A 120.8 .
S33 C34 H34A 120.8 .
C34 C35 S36 117.4(4) .
C34 C35 H35A 121.3 .
S36 C35 H35A 121.3 .
C32 S36 C35 94.8(2) .
C38 S37 C41 95.0(2) .
C39 C38 S37 117.9(4) .
C39 C38 H38A 121.0 .
S37 C38 H38A 121.0 .
C38 C39 S40 118.6(4) .
C38 C39 H39A 120.7 .
S40 C39 H39A 120.7 .
C39 S40 C41 94.3(3) .
C41 C41 S37 123.3(5) 2_557
C41 C41 S40 122.6(5) 2_557
S37 C41 S40 114.1(2) .
C43 C42 H42A 109.5 .
C43 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C43 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
N44 C43 C42 178.6(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9A 1.386(6) .
C1 C2 1.393(6) .
C1 H1A 0.9300 .
C2 C3 1.387(6) .
C2 C15 1.480(6) .
C3 C4 1.379(6) .
C3 H3A 0.9300 .
C4 C4A 1.394(6) .
C4 N18 1.465(5) .
C4A C9A 1.418(5) .
C4A C4B 1.470(5) .
C4B C5 1.395(6) .
C4B C8A 1.425(5) .
C5 C6 1.380(6) .
C5 N21 1.472(6) .
C6 C7 1.368(6) .
C6 H6A 0.9300 .
C7 C8 1.361(6) .
C7 N24 1.468(5) .
C8 C8A 1.405(5) .
C8 H8A 0.9300 .
C8A C9 1.435(5) .
C9 C10 1.393(6) .
C9 C9A 1.465(5) .
C10 C11 1.432(6) .
C10 C13 1.433(6) .
C11 N12 1.128(6) .
C13 N14 1.139(6) .
C15 O17 1.241(5) .
C15 O16 1.282(5) .
O16 H16 0.951(10) .
N18 O19 1.221(5) .
N18 O20 1.222(5) .
N21 O22 1.217(5) .
N21 O23 1.223(5) .
N24 O25 1.218(5) .
N24 O26 1.220(5) .
S27 C31 1.725(4) .
S27 C28 1.727(6) .
C28 C29 1.306(8) .
C28 H28A 0.9300 .
C29 S30 1.730(6) .
C29 H29A 0.9300 .
S30 C31 1.736(5) .
C31 C32 1.369(6) .
C32 S36 1.735(4) .
C32 S33 1.741(4) .
S33 C34 1.724(5) .
C34 C35 1.310(7) .
C34 H34A 0.9300 .
C35 S36 1.738(5) .
C35 H35A 0.9300 .
S37 C38 1.720(6) .
S37 C41 1.754(4) .
C38 C39 1.311(8) .
C38 H38A 0.9300 .
C39 S40 1.729(6) .
C39 H39A 0.9300 .
S40 C41 1.755(4) .
C41 C41 1.330(9) 2_557
C42 C43 1.419(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 N44 1.176(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A S33 0.93 2.99 3.908(4) 169.5 1_655
C8 H8A N14 0.93 2.58 3.364(6) 142.6 .
O16 H16 O17 0.951(10) 1.748(13) 2.697(4) 175(6) 2_467
C28 H28A O25 0.93 2.60 3.274(6) 130.0 2_546
C34 H34A N44 0.93 2.51 3.239(8) 135.5 2_567
C35 H35A N14 0.93 2.59 3.470(6) 157.4 1_565
C39 H39A N12 0.93 2.46 3.343(7) 159.1 1_655
C42 H42B O22 0.96 2.66 3.452(9) 140.2 2_667
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_4
C9A C1 C2 C3 1.8(6) .
C9A C1 C2 C15 -179.3(4) .
C1 C2 C3 C4 -2.5(6) .
C15 C2 C3 C4 178.6(4) .
C2 C3 C4 C4A -1.2(6) .
C2 C3 C4 N18 171.7(4) .
C3 C4 C4A C9A 5.3(6) .
N18 C4 C4A C9A -167.2(4) .
C3 C4 C4A C4B -176.5(4) .
N18 C4 C4A C4B 10.9(7) .
C4 C4A C4B C5 9.8(8) .
C9A C4A C4B C5 -171.9(5) .
C4 C4A C4B C8A -172.8(4) .
C9A C4A C4B C8A 5.5(4) .
C8A C4B C5 C6 8.5(6) .
C4A C4B C5 C6 -174.3(4) .
C8A C4B C5 N21 -164.2(4) .
C4A C4B C5 N21 13.0(7) .
C4B C5 C6 C7 -2.5(6) .
N21 C5 C6 C7 170.8(4) .
C5 C6 C7 C8 -3.7(7) .
C5 C6 C7 N24 176.9(4) .
C6 C7 C8 C8A 3.3(7) .
N24 C7 C8 C8A -177.3(4) .
C7 C8 C8A C4B 3.2(6) .
C7 C8 C8A C9 -179.6(4) .
C5 C4B C8A C8 -8.8(6) .
C4A C4B C8A C8 173.3(4) .
C5 C4B C8A C9 173.5(4) .
C4A C4B C8A C9 -4.4(4) .
C8 C8A C9 C10 6.2(7) .
C4B C8A C9 C10 -176.3(4) .
C8 C8A C9 C9A -175.7(4) .
C4B C8A C9 C9A 1.8(4) .
C2 C1 C9A C4A 2.5(6) .
C2 C1 C9A C9 -177.7(4) .
C4 C4A C9A C1 -6.0(6) .
C4B C4A C9A C1 175.4(4) .
C4 C4A C9A C9 174.2(3) .
C4B C4A C9A C9 -4.4(4) .
C10 C9 C9A C1 0.0(7) .
C8A C9 C9A C1 -178.1(4) .
C10 C9 C9A C4A 179.8(4) .
C8A C9 C9A C4A 1.7(4) .
C8A C9 C10 C11 -174.2(4) .
C9A C9 C10 C11 8.1(7) .
C8A C9 C10 C13 8.3(6) .
C9A C9 C10 C13 -169.4(4) .
C3 C2 C15 O17 -168.1(4) .
C1 C2 C15 O17 13.0(6) .
C3 C2 C15 O16 12.6(6) .
C1 C2 C15 O16 -166.3(4) .
C3 C4 N18 O19 44.0(6) .
C4A C4 N18 O19 -143.0(4) .
C3 C4 N18 O20 -134.6(4) .
C4A C4 N18 O20 38.3(6) .
C6 C5 N21 O22 33.3(6) .
C4B C5 N21 O22 -153.5(4) .
C6 C5 N21 O23 -142.2(4) .
C4B C5 N21 O23 31.1(6) .
C8 C7 N24 O25 6.9(6) .
C6 C7 N24 O25 -173.7(5) .
C8 C7 N24 O26 -174.2(4) .
C6 C7 N24 O26 5.2(6) .
C31 S27 C28 C29 0.2(5) .
S27 C28 C29 S30 0.6(7) .
C28 C29 S30 C31 -1.0(5) .
C28 S27 C31 C32 178.3(4) .
C28 S27 C31 S30 -0.9(3) .
C29 S30 C31 C32 -178.1(4) .
C29 S30 C31 S27 1.1(3) .
S27 C31 C32 S36 -5.0(6) .
S30 C31 C32 S36 174.1(2) .
S27 C31 C32 S33 171.3(2) .
S30 C31 C32 S33 -9.6(5) .
C31 C32 S33 C34 -176.1(4) .
S36 C32 S33 C34 0.5(3) .
C32 S33 C34 C35 0.1(5) .
S33 C34 C35 S36 -0.6(6) .
C31 C32 S36 C35 175.9(4) .
S33 C32 S36 C35 -0.7(3) .
C34 C35 S36 C32 0.8(5) .
C41 S37 C38 C39 1.3(5) .
S37 C38 C39 S40 -1.0(7) .
C38 C39 S40 C41 0.1(5) .
C38 S37 C41 C41 177.5(6) 2_557
C38 S37 C41 S40 -1.2(3) .
C39 S40 C41 C41 -177.9(6) 2_557
C39 S40 C41 S37 0.8(3) .
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1 PubChem 139200530
