#------------------------------------------------------------------------------
#$Date: 2023-09-15 04:45:41 +0300 (Fri, 15 Sep 2023) $
#$Revision: 286352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022862
loop_
_publ_author_name
'Guseinov, Firudin I.'
'Knyazev, Aleksandr V.'
'Shuvalova, Elena V.'
'Kobrakov, Konstantin I.'
'Samigullina, Aida I.'
'Atioğlu, Zeliha'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide)
 dimethylformamide monosolvate
;
_journal_coeditor_code           YZ2041
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007946
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C12 H16 N6 O S2, C3 H7 N O'
_chemical_formula_moiety         'C12 H16 N6 O S2, C3 H7 N O'
_chemical_formula_sum            'C15 H23 N7 O2 S2'
_chemical_formula_weight         397.52
_chemical_name_systematic
'(2Z,2'E)-2,2'-(3-Methoxy-3-phenylpropane-1,2-diylidene)bis(2-methylhydrazine-1-carbothioamide) dimethylformamide monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 111.749(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.45730(10)
_cell_length_b                   23.5853(3)
_cell_length_c                   11.00720(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.5700
_cell_measurement_theta_min      3.7250
_cell_volume                     2039.29(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2019/1 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11141
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.792
_diffrn_reflns_theta_min         3.748
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0317
_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)+(0.0653P)²+0.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2751
_reflns_number_total             2776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2022862
_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   0.493
_shelx_estimated_absorpt_t_max   0.950
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S2 0.28482(9) 0.88049(2) 0.35678(8) 0.02715(16) Uani d 1 . .
S S9 0.62361(9) 0.43859(2) 0.67836(8) 0.02788(17) Uani d 1 . .
O O18 0.3029(2) 0.69867(7) 0.22627(17) 0.0208(4) Uani d 1 . .
N N1 0.3182(3) 0.82853(9) 0.5810(2) 0.0250(4) Uani d 1 . .
H H1A 0.321(5) 0.7946(11) 0.623(4) 0.035(10) Uiso d 1 . .
H H1B 0.277(5) 0.8600(14) 0.609(4) 0.050(12) Uiso d 1 . .
N N3 0.3551(3) 0.77463(9) 0.4201(2) 0.0193(4) Uani d 1 . .
H H3 0.338(4) 0.7707(16) 0.335(2) 0.030(9) Uiso d 1 . .
N N4 0.3832(3) 0.72789(9) 0.4985(2) 0.0194(4) Uani d 1 . .
N N7 0.5105(3) 0.58678(9) 0.5112(2) 0.0206(4) Uani d 1 . .
N N8 0.5322(3) 0.54302(9) 0.5966(2) 0.0237(4) Uani d 1 . .
H H8 0.494(4) 0.5441(15) 0.660(3) 0.025(8) Uiso d 1 . .
N N10 0.6502(3) 0.49254(10) 0.4741(3) 0.0304(5) Uani d 1 . .
H H10A 0.637(4) 0.5197(13) 0.412(3) 0.028(8) Uiso d 1 . .
H H10B 0.689(5) 0.4610(13) 0.447(4) 0.042(10) Uiso d 1 . .
C C2 0.3196(3) 0.82596(10) 0.4617(3) 0.0196(5) Uani d 1 . .
C C5 0.4275(3) 0.68202(10) 0.4549(2) 0.0178(5) Uani d 1 . .
C C6 0.4552(3) 0.63348(11) 0.5415(3) 0.0211(5) Uani d 1 . .
H H6 0.432845 0.636140 0.619743 0.025 Uiso calc 1 . .
C C9 0.6017(3) 0.49391(11) 0.5749(3) 0.0245(5) Uani d 1 . .
C C11 0.4518(3) 0.67600(10) 0.3245(2) 0.0180(4) Uani d 1 . .
H H11 0.462814 0.634948 0.306311 0.022 Uiso calc 1 A 1
C C12 0.6115(14) 0.7087(7) 0.3235(18) 0.017(2) Uani d 0.57(4) B 1
C C13 0.7717(16) 0.6857(6) 0.3961(17) 0.019(2) Uani d 0.57(4) B 1
H H13 0.781040 0.650478 0.440053 0.023 Uiso calc 0.57(4) B 1
C C14 0.9181(14) 0.7156(8) 0.4026(14) 0.025(2) Uani d 0.57(4) B 1
H H14 1.027777 0.700727 0.451350 0.030 Uiso calc 0.57(4) B 1
C C15 0.9025(17) 0.7670(7) 0.3378(13) 0.024(2) Uani d 0.57(4) B 1
H H15 1.001690 0.787616 0.343977 0.029 Uiso calc 0.57(4) B 1
C C16 0.7452(17) 0.7882(6) 0.2650(14) 0.0204(19) Uani d 0.57(4) B 1
H H16 0.736384 0.822536 0.217843 0.025 Uiso calc 0.57(4) B 1
C C17 0.5977(16) 0.7599(7) 0.2590(16) 0.0155(19) Uani d 0.57(4) B 1
H H17 0.488928 0.775672 0.211265 0.019 Uiso calc 0.57(4) B 1
C C12A 0.618(2) 0.7024(9) 0.339(2) 0.017(3) Uani d 0.43(4) B 2
C C13A 0.771(2) 0.6743(9) 0.411(2) 0.022(3) Uani d 0.43(4) B 2
H H13A 0.769780 0.639161 0.452901 0.026 Uiso calc 0.43(4) B 2
C C14A 0.9259(19) 0.6998(9) 0.4195(19) 0.023(2) Uani d 0.43(4) B 2
H H14A 1.030313 0.681309 0.467394 0.027 Uiso calc 0.43(4) B 2
C C15A 0.9282(19) 0.7516(9) 0.3588(17) 0.020(2) Uani d 0.43(4) B 2
H H15A 1.033708 0.767984 0.365263 0.025 Uiso calc 0.43(4) B 2
C C16A 0.780(2) 0.7788(8) 0.290(2) 0.023(3) Uani d 0.43(4) B 2
H H16A 0.781356 0.814671 0.251521 0.028 Uiso calc 0.43(4) B 2
C C17A 0.625(2) 0.7534(9) 0.277(2) 0.021(3) Uani d 0.43(4) B 2
H H17A 0.521200 0.771477 0.225499 0.025 Uiso calc 0.43(4) B 2
C C19 0.2808(3) 0.67848(12) 0.0984(3) 0.0257(5) Uani d 1 . .
H H19A 0.191339 0.700524 0.032715 0.039 Uiso calc 1 . .
H H19B 0.248038 0.638391 0.091007 0.039 Uiso calc 1 . .
H H19C 0.387790 0.682681 0.084046 0.039 Uiso calc 1 . .
O O24 0.2984(3) 0.43619(10) 0.2226(3) 0.0449(6) Uani d 1 . .
N N20 0.1627(4) 0.49731(13) 0.3120(3) 0.0405(6) Uani d 1 . .
C C21 0.0784(5) 0.50587(19) 0.4044(5) 0.0551(10) Uani d 1 . .
H H21A 0.075716 0.469985 0.448488 0.083 Uiso calc 1 . .
H H21B -0.038264 0.519122 0.357418 0.083 Uiso calc 1 . .
H H21C 0.140992 0.534251 0.469463 0.083 Uiso calc 1 . .
C C22 0.1605(5) 0.54375(17) 0.2284(4) 0.0503(9) Uani d 1 . .
H H22A 0.259076 0.541176 0.202153 0.075 Uiso calc 1 . .
H H22B 0.165269 0.579467 0.275069 0.075 Uiso calc 1 . .
H H22C 0.055571 0.542499 0.150377 0.075 Uiso calc 1 . .
C C23 0.2273(5) 0.44708(17) 0.3000(4) 0.0456(8) Uani d 1 . .
H H23 0.218115 0.417283 0.355074 0.055 Uiso calc 1 . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0622
1 0 0 0.0606
0 0 1 0.1361
0 0 -1 0.1171
0 1 0 0.0102
0 -1 0 0.0102
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 O18 C19 . . 112.21(18) ?
C2 N1 H1A . . 117(3) ?
C2 N1 H1B . . 121(3) ?
H1A N1 H1B . . 119(4) ?
N4 N3 C2 . . 120.8(2) ?
N4 N3 H3 . . 120(2) ?
C2 N3 H3 . . 118(2) ?
C5 N4 N3 . . 116.6(2) ?
C6 N7 N8 . . 116.0(2) ?
C9 N8 N7 . . 118.7(2) ?
C9 N8 H8 . . 119(2) ?
N7 N8 H8 . . 123(2) ?
C9 N10 H10A . . 128(2) ?
C9 N10 H10B . . 124(3) ?
H10A N10 H10B . . 107(4) ?
N1 C2 N3 . . 117.3(2) ?
N1 C2 S2 . . 125.8(2) ?
N3 C2 S2 . . 116.9(2) ?
N4 C5 C6 . . 114.5(2) ?
N4 C5 C11 . . 125.7(2) ?
C6 C5 C11 . . 119.8(2) ?
N7 C6 C5 . . 119.3(2) ?
N7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
N10 C9 N8 . . 117.3(2) ?
N10 C9 S9 . . 123.8(2) ?
N8 C9 S9 . . 118.9(2) ?
O18 C11 C12A . . 117.2(9) ?
O18 C11 C5 . . 106.77(19) ?
C12A C11 C5 . . 108.1(10) ?
O18 C11 C12 . . 109.5(6) ?
C5 C11 C12 . . 112.3(8) ?
O18 C11 H11 . . 109.4 ?
C5 C11 H11 . . 109.4 ?
C12 C11 H11 . . 109.4 ?
C17 C12 C13 . . 120.6(9) ?
C17 C12 C11 . . 121.8(9) ?
C13 C12 C11 . . 117.5(9) ?
C12 C13 C14 . . 118.9(8) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 C13 . . 119.9(8) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.5(8) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 120.8(8) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C12 C17 C16 . . 119.3(8) ?
C12 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17A C12A C13A . . 119.3(13) ?
C17A C12A C11 . . 121.0(13) ?
C13A C12A C11 . . 119.7(13) ?
C12A C13A C14A . . 118.2(12) ?
C12A C13A H13A . . 120.9 ?
C14A C13A H13A . . 120.9 ?
C15A C14A C13A . . 121.2(10) ?
C15A C14A H14A . . 119.4 ?
C13A C14A H14A . . 119.4 ?
C16A C15A C14A . . 120.2(10) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C15A C16A C17A . . 119.5(11) ?
C15A C16A H16A . . 120.3 ?
C17A C16A H16A . . 120.3 ?
C12A C17A C16A . . 121.7(12) ?
C12A C17A H17A . . 119.2 ?
C16A C17A H17A . . 119.2 ?
O18 C19 H19A . . 109.5 ?
O18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C23 N20 C22 . . 121.8(3) ?
C23 N20 C21 . . 121.2(3) ?
C22 N20 C21 . . 116.8(3) ?
N20 C21 H21A . . 109.5 ?
N20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N20 C22 H22A . . 109.5 ?
N20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O24 C23 N20 . . 125.1(4) ?
O24 C23 H23 . . 117.5 ?
N20 C23 H23 . . 117.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 C2 . 1.680(3) ?
S9 C9 . 1.697(3) ?
O18 C11 . 1.426(3) ?
O18 C19 . 1.430(3) ?
N1 C2 . 1.319(4) ?
N1 H1A . 0.92(2) ?
N1 H1B . 0.92(2) ?
N3 N4 . 1.365(3) ?
N3 C2 . 1.366(3) ?
N3 H3 . 0.90(2) ?
N4 C5 . 1.294(3) ?
N7 C6 . 1.288(3) ?
N7 N8 . 1.362(3) ?
N8 C9 . 1.360(3) ?
N8 H8 . 0.88(2) ?
N10 C9 . 1.318(4) ?
N10 H10A . 0.91(2) ?
N10 H10B . 0.90(2) ?
C5 C6 . 1.452(3) ?
C5 C11 . 1.530(3) ?
C6 H6 . 0.9500 ?
C11 C12A . 1.492(19) ?
C11 C12 . 1.558(13) ?
C11 H11 . 1.0000 ?
C12 C17 . 1.384(10) ?
C12 C13 . 1.402(10) ?
C13 C14 . 1.404(10) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.387(9) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.368(9) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.394(9) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C12A C17A . 1.390(14) ?
C12A C13A . 1.407(13) ?
C13A C14A . 1.413(13) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.398(12) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.361(12) ?
C15A H15A . 0.9500 ?
C16A C17A . 1.401(13) ?
C16A H16A . 0.9500 ?
C17A H17A . 0.9500 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
O24 C23 . 1.238(4) ?
N20 C23 . 1.332(5) ?
N20 C22 . 1.426(5) ?
N20 C21 . 1.456(5) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A N4 . 0.92(3) 2.27(4) 2.670(3) 106(3) yes
N1 H1B S9 3_455 0.92(4) 2.54(4) 3.450(2) 172(4) yes
N3 H3 O18 . 0.90(2) 2.04(3) 2.694(3) 129(3) yes
N8 H8 O24 2_565 0.87(3) 2.07(4) 2.847(4) 149(3) yes
N10 H10A S9 2_564 0.91(3) 2.72(3) 3.570(3) 156(3) yes
N10 H10B S2 3_545 0.91(4) 2.42(4) 3.322(3) 175(4) yes
C6 H6 O24 2_565 0.95 2.54 3.224(4) 129 yes
C11 H11 N7 . 1.00 2.42 2.853(3) 105 yes
C11 H11 S9 2_564 1.00 2.87 3.706(2) 141 yes
C17 H17 O18 . 0.95 2.45 2.787(16) 101 yes
C21 H21B S9 2_464 0.98 2.98 3.951(5) 170.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N3 N4 C5 . . . . -175.4(2) ?
C6 N7 N8 C9 . . . . -175.4(2) ?
N4 N3 C2 N1 . . . . 1.7(3) ?
N4 N3 C2 S2 . . . . -179.27(16) ?
N3 N4 C5 C6 . . . . -179.78(19) ?
N3 N4 C5 C11 . . . . 0.4(3) ?
N8 N7 C6 C5 . . . . -179.5(2) ?
N4 C5 C6 N7 . . . . -175.5(2) ?
C11 C5 C6 N7 . . . . 4.3(3) ?
N7 N8 C9 N10 . . . . 2.6(4) ?
N7 N8 C9 S9 . . . . -178.22(17) ?
C19 O18 C11 C12A . . . . 79.2(11) ?
C19 O18 C11 C5 . . . . -159.5(2) ?
C19 O18 C11 C12 . . . . 78.8(8) ?
N4 C5 C11 O18 . . . . -50.3(3) ?
C6 C5 C11 O18 . . . . 129.9(2) ?
N4 C5 C11 C12A . . . . 76.6(9) ?
C6 C5 C11 C12A . . . . -103.2(9) ?
N4 C5 C11 C12 . . . . 69.6(6) ?
C6 C5 C11 C12 . . . . -110.1(6) ?
O18 C11 C12 C17 . . . . 14.8(19) ?
C5 C11 C12 C17 . . . . -103.6(16) ?
O18 C11 C12 C13 . . . . -168.3(13) ?
C5 C11 C12 C13 . . . . 73.3(16) ?
C17 C12 C13 C14 . . . . 0(3) ?
C11 C12 C13 C14 . . . . -176.8(14) ?
C12 C13 C14 C15 . . . . 0(2) ?
C13 C14 C15 C16 . . . . -1.5(19) ?
C14 C15 C16 C17 . . . . 2.8(19) ?
C13 C12 C17 C16 . . . . 1(3) ?
C11 C12 C17 C16 . . . . 178.0(14) ?
C15 C16 C17 C12 . . . . -3(2) ?
O18 C11 C12A C17A . . . . 12(2) ?
C5 C11 C12A C17A . . . . -109(2) ?
O18 C11 C12A C13A . . . . -165.2(16) ?
C5 C11 C12A C13A . . . . 74(2) ?
C17A C12A C13A C14A . . . . 1(3) ?
C11 C12A C13A C14A . . . . 178.2(18) ?
C12A C13A C14A C15A . . . . 0(3) ?
C13A C14A C15A C16A . . . . 0(2) ?
C14A C15A C16A C17A . . . . -2(2) ?
C13A C12A C17A C16A . . . . -3(4) ?
C11 C12A C17A C16A . . . . 179.8(19) ?
C15A C16A C17A C12A . . . . 4(3) ?
C22 N20 C23 O24 . . . . 4.0(6) ?
C21 N20 C23 O24 . . . . 178.9(4) ?

_cod_database_fobs_code 2022862
