#------------------------------------------------------------------------------
#$Date: 2020-07-23 08:01:04 +0300 (Thu, 23 Jul 2020) $
#$Revision: 254507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022198.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_2022198
loop_
_publ_author_name
'Romo, Pablo'
'Quiroga, Jairo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Regio- and stereospecific assembly of
 dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple
 precursors using a one-pot procedure: synthesis, spectroscopic and
 structural characterization, and a proposed mechanism of formation
;
_journal_coeditor_code           KY3198
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620009791
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C30 H26 Cl N3 O2 S2'
_chemical_formula_moiety         'C30 H26 Cl N3 O2 S2'
_chemical_formula_sum            'C30 H26 Cl N3 O2 S2'
_chemical_formula_weight         560.11
_chemical_name_systematic
;
(3RS,1'SR,2'SR,7a'SR)-2'-(4-Chlorophenyl)-1-\
benzyl-5-methyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'H-\
dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2419(2)
_cell_length_b                   28.0429(6)
_cell_length_c                   11.5843(3)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.308
_cell_measurement_theta_min      2.576
_cell_volume                     2677.44(11)
_computing_cell_refinement
;
SAINT(Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26105
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.576
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details
;
Flack x determined using 2956 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.050(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+0.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                6425
_reflns_number_total             6574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3198sup1.cif
_cod_data_source_block           II
_cod_database_code               2022198
_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   0.895
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
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
N N11 0.4912(2) 0.32585(6) 0.44612(14) 0.0133(3) Uani d 1 . .
C C12 0.5345(2) 0.37223(7) 0.45503(16) 0.0127(4) Uani d 1 . .
O O12 0.48339(19) 0.40480(5) 0.39356(13) 0.0175(3) Uani d 1 . .
C C13 0.6598(2) 0.37797(7) 0.55441(16) 0.0117(3) Uani d 1 . .
C C13A 0.6735(2) 0.32703(6) 0.59682(17) 0.0117(3) Uani d 1 . .
C C14 0.7598(2) 0.30824(7) 0.68828(17) 0.0142(4) Uani d 1 . .
H H14 0.8264 0.3282 0.7345 0.017 Uiso calc 1 . .
C C15 0.7479(3) 0.25932(7) 0.71215(17) 0.0159(4) Uani d 1 . .
C C16 0.6508(3) 0.23092(7) 0.64225(18) 0.0170(4) Uani d 1 . .
H H16 0.6455 0.1977 0.6573 0.020 Uiso calc 1 . .
C C17 0.5605(3) 0.24957(7) 0.55039(17) 0.0155(4) Uani d 1 . .
H H17 0.4933 0.2298 0.5040 0.019 Uiso calc 1 . .
C C17A 0.5734(2) 0.29796(7) 0.53023(17) 0.0128(3) Uani d 1 . .
C C21 0.6449(2) 0.46322(6) 0.60016(18) 0.0131(3) Uani d 1 . .
C C22 0.6043(2) 0.41280(6) 0.65025(16) 0.0118(3) Uani d 1 . .
H H22 0.6857 0.4082 0.7132 0.014 Uiso calc 1 . .
N N24 0.8120(2) 0.40002(5) 0.52018(15) 0.0141(3) Uani d 1 . .
C C25 0.8828(3) 0.38859(7) 0.40651(19) 0.0175(4) Uani d 1 . .
H H25A 0.7981 0.3776 0.3521 0.021 Uiso calc 1 . .
H H25B 0.9668 0.3635 0.4136 0.021 Uiso calc 1 . .
C C26 0.9574(3) 0.43573(8) 0.3661(2) 0.0223(5) Uani d 1 . .
H H26A 0.9632 0.4373 0.2808 0.027 Uiso calc 1 . .
H H26B 1.0675 0.4402 0.3984 0.027 Uiso calc 1 . .
C C27 0.8383(3) 0.47302(8) 0.4141(2) 0.0232(4) Uani d 1 . .
H H27A 0.8884 0.5051 0.4180 0.028 Uiso calc 1 . .
H H27B 0.7379 0.4747 0.3674 0.028 Uiso calc 1 . .
C C27A 0.8052(3) 0.45299(7) 0.53427(18) 0.0175(4) Uani d 1 . .
H H271 0.8973 0.4626 0.5854 0.021 Uiso calc 1 . .
S S31 0.48214(6) 0.49186(2) 0.51754(4) 0.01522(10) Uani d 1 . .
C C32 0.4565(2) 0.53771(7) 0.61713(17) 0.0151(4) Uani d 1 . .
S S32 0.31832(7) 0.57931(2) 0.60451(5) 0.02113(11) Uani d 1 . .
N N33 0.5668(2) 0.53414(6) 0.70448(15) 0.0163(3) Uani d 1 . .
H H33 0.563(3) 0.5524(10) 0.754(2) 0.020 Uiso d 1 . .
C C34 0.6749(3) 0.49665(7) 0.70299(18) 0.0157(4) Uani d 1 . .
O O34 0.7779(2) 0.48991(5) 0.77459(15) 0.0226(3) Uani d 1 . .
C C117 0.3670(3) 0.30773(7) 0.36649(18) 0.0168(4) Uani d 1 . .
H H11A 0.3074 0.3351 0.3330 0.020 Uiso calc 1 . .
H H11B 0.2882 0.2883 0.4106 0.020 Uiso calc 1 . .
C C111 0.4359(3) 0.27787(7) 0.26955(18) 0.0169(4) Uani d 1 . .
C C112 0.5196(3) 0.29919(9) 0.1790(2) 0.0250(5) Uani d 1 . .
H H112 0.5347 0.3328 0.1783 0.030 Uiso calc 1 . .
C C113 0.5812(3) 0.27172(10) 0.0896(2) 0.0311(5) Uani d 1 . .
H H113 0.6375 0.2866 0.0278 0.037 Uiso calc 1 . .
C C114 0.5610(3) 0.22266(9) 0.0902(2) 0.0294(5) Uani d 1 . .
H H114 0.6053 0.2039 0.0297 0.035 Uiso calc 1 . .
C C115 0.4764(3) 0.20114(9) 0.1788(2) 0.0283(5) Uani d 1 . .
H H115 0.4612 0.1676 0.1788 0.034 Uiso calc 1 . .
C C116 0.4133(3) 0.22872(8) 0.26831(19) 0.0226(4) Uani d 1 . .
H H116 0.3544 0.2138 0.3289 0.027 Uiso calc 1 . .
C C151 0.8387(3) 0.23761(8) 0.81275(19) 0.0217(4) Uani d 1 . .
H H15A 0.7616 0.2219 0.8647 0.032 Uiso calc 1 . .
H H15B 0.8965 0.2628 0.8547 0.032 Uiso calc 1 . .
H H15C 0.9168 0.2141 0.7839 0.032 Uiso calc 1 . .
C C221 0.4429(2) 0.40572(7) 0.70937(17) 0.0127(4) Uani d 1 . .
C C222 0.4450(3) 0.40064(7) 0.82936(18) 0.0154(4) Uani d 1 . .
H H222 0.5459 0.4008 0.8690 0.019 Uiso calc 1 . .
C C223 0.3016(3) 0.39527(7) 0.89188(18) 0.0178(4) Uani d 1 . .
H H223 0.3042 0.3919 0.9735 0.021 Uiso calc 1 . .
C C224 0.1555(3) 0.39493(7) 0.83321(19) 0.0165(4) Uani d 1 . .
Cl Cl24 -0.02407(6) 0.39020(2) 0.91141(5) 0.02411(12) Uani d 1 . .
C C225 0.1491(3) 0.39936(7) 0.71405(19) 0.0159(4) Uani d 1 . .
H H225 0.0478 0.3988 0.6749 0.019 Uiso calc 1 . .
C C226 0.2935(2) 0.40461(7) 0.65266(17) 0.0143(4) Uani d 1 . .
H H226 0.2902 0.4075 0.5710 0.017 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 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 N11 C17A . . 110.57(16) ?
C12 N11 C117 . . 124.35(17) ?
C17A N11 C117 . . 124.92(16) ?
O12 C12 N11 . . 125.35(18) ?
O12 C12 C13 . . 125.31(17) ?
N11 C12 C13 . . 109.34(16) ?
N24 C13 C13A . . 115.15(16) ?
N24 C13 C22 . . 100.50(15) ?
C13A C13 C22 . . 112.62(15) ?
N24 C13 C12 . . 114.53(16) ?
C13A C13 C12 . . 101.07(15) ?
C22 C13 C12 . . 113.60(15) ?
C14 C13A C17A . . 120.46(17) ?
C14 C13A C13 . . 130.33(18) ?
C17A C13A C13 . . 109.15(17) ?
C13A C14 C15 . . 119.23(18) ?
C13A C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 119.09(18) ?
C16 C15 C151 . . 120.21(18) ?
C14 C15 C151 . . 120.70(19) ?
C15 C16 C17 . . 122.34(18) ?
C15 C16 H16 . . 118.8 ?
C17 C16 H16 . . 118.8 ?
C17A C17 C16 . . 117.06(19) ?
C17A C17 H17 . . 121.5 ?
C16 C17 H17 . . 121.5 ?
C17 C17A C13A . . 121.79(18) ?
C17 C17A N11 . . 128.32(18) ?
C13A C17A N11 . . 109.87(16) ?
C34 C21 C27A . . 110.94(16) ?
C34 C21 C22 . . 107.36(16) ?
C27A C21 C22 . . 101.39(14) ?
C34 C21 S31 . . 104.79(13) ?
C27A C21 S31 . . 116.55(14) ?
C22 C21 S31 . . 115.64(13) ?
C221 C22 C13 . . 120.19(16) ?
C221 C22 C21 . . 118.42(16) ?
C13 C22 C21 . . 103.94(15) ?
C221 C22 H22 . . 104.1 ?
C13 C22 H22 . . 104.1 ?
C21 C22 H22 . . 104.1 ?
C13 N24 C25 . . 119.50(16) ?
C13 N24 C27A . . 111.13(15) ?
C25 N24 C27A . . 109.14(15) ?
N24 C25 C26 . . 104.15(16) ?
N24 C25 H25A . . 110.9 ?
C26 C25 H25A . . 110.9 ?
N24 C25 H25B . . 110.9 ?
C26 C25 H25B . . 110.9 ?
H25A C25 H25B . . 108.9 ?
C25 C26 C27 . . 102.70(17) ?
C25 C26 H26A . . 111.2 ?
C27 C26 H26A . . 111.2 ?
C25 C26 H26B . . 111.2 ?
C27 C26 H26B . . 111.2 ?
H26A C26 H26B . . 109.1 ?
C27A C27 C26 . . 101.19(17) ?
C27A C27 H27A . . 111.5 ?
C26 C27 H27A . . 111.5 ?
C27A C27 H27B . . 111.5 ?
C26 C27 H27B . . 111.5 ?
H27A C27 H27B . . 109.4 ?
N24 C27A C27 . . 105.04(16) ?
N24 C27A C21 . . 105.61(15) ?
C27 C27A C21 . . 122.20(17) ?
N24 C27A H271 . . 107.7 ?
C27 C27A H271 . . 107.7 ?
C21 C27A H271 . . 107.7 ?
C32 S31 C21 . . 93.81(9) ?
N33 C32 S32 . . 125.62(15) ?
N33 C32 S31 . . 110.89(14) ?
S32 C32 S31 . . 123.49(12) ?
C32 N33 C34 . . 118.52(17) ?
C32 N33 H33 . . 119(2) ?
C34 N33 H33 . . 123(2) ?
O34 C34 N33 . . 124.60(19) ?
O34 C34 C21 . . 123.56(19) ?
N33 C34 C21 . . 111.82(17) ?
N11 C117 C111 . . 113.35(17) ?
N11 C117 H11A . . 108.9 ?
C111 C117 H11A . . 108.9 ?
N11 C117 H11B . . 108.9 ?
C111 C117 H11B . . 108.9 ?
H11A C117 H11B . . 107.7 ?
C112 C111 C116 . . 119.0(2) ?
C112 C111 C117 . . 120.59(19) ?
C116 C111 C117 . . 120.42(19) ?
C113 C112 C111 . . 120.4(2) ?
C113 C112 H112 . . 119.8 ?
C111 C112 H112 . . 119.8 ?
C114 C113 C112 . . 120.3(2) ?
C114 C113 H113 . . 119.9 ?
C112 C113 H113 . . 119.9 ?
C115 C114 C113 . . 119.9(2) ?
C115 C114 H114 . . 120.0 ?
C113 C114 H114 . . 120.0 ?
C114 C115 C116 . . 119.9(2) ?
C114 C115 H115 . . 120.0 ?
C116 C115 H115 . . 120.0 ?
C111 C116 C115 . . 120.5(2) ?
C111 C116 H116 . . 119.8 ?
C115 C116 H116 . . 119.8 ?
C15 C151 H15A . . 109.5 ?
C15 C151 H15B . . 109.5 ?
H15A C151 H15B . . 109.5 ?
C15 C151 H15C . . 109.5 ?
H15A C151 H15C . . 109.5 ?
H15B C151 H15C . . 109.5 ?
C226 C221 C222 . . 118.48(18) ?
C226 C221 C22 . . 124.52(17) ?
C222 C221 C22 . . 116.99(18) ?
C223 C222 C221 . . 121.14(19) ?
C223 C222 H222 . . 119.4 ?
C221 C222 H222 . . 119.4 ?
C224 C223 C222 . . 118.92(19) ?
C224 C223 H223 . . 120.5 ?
C222 C223 H223 . . 120.5 ?
C223 C224 C225 . . 121.5(2) ?
C223 C224 Cl24 . . 119.03(17) ?
C225 C224 Cl24 . . 119.49(17) ?
C224 C225 C226 . . 119.0(2) ?
C224 C225 H225 . . 120.5 ?
C226 C225 H225 . . 120.5 ?
C225 C226 C221 . . 121.02(18) ?
C225 C226 H226 . . 119.5 ?
C221 C226 H226 . . 119.5 ?
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
N11 C12 . 1.353(2) ?
N11 C17A . 1.421(2) ?
N11 C117 . 1.469(3) ?
C12 O12 . 1.232(2) ?
C12 C13 . 1.555(3) ?
C13 N24 . 1.454(2) ?
C13 C13A . 1.515(2) ?
C13 C22 . 1.548(3) ?
C13A C14 . 1.381(3) ?
C13A C17A . 1.393(3) ?
C14 C15 . 1.403(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.389(3) ?
C15 C151 . 1.513(3) ?
C16 C17 . 1.400(3) ?
C16 H16 . 0.9500 ?
C17 C17A . 1.381(3) ?
C17 H17 . 0.9500 ?
C21 C34 . 1.536(3) ?
C21 C27A . 1.552(3) ?
C21 C22 . 1.565(3) ?
C21 S31 . 1.833(2) ?
C22 C221 . 1.509(3) ?
C22 H22 . 1.0000 ?
N24 C25 . 1.476(3) ?
N24 C27A . 1.495(2) ?
C25 C26 . 1.531(3) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.539(3) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C27A . 1.525(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27A H271 . 1.0000 ?
S31 C32 . 1.740(2) ?
C32 N33 . 1.364(3) ?
C32 S32 . 1.637(2) ?
N33 C34 . 1.378(3) ?
N33 H33 . 0.77(3) ?
C34 O34 . 1.202(3) ?
C117 C111 . 1.511(3) ?
C117 H11A . 0.9900 ?
C117 H11B . 0.9900 ?
C111 C112 . 1.391(3) ?
C111 C116 . 1.391(3) ?
C112 C113 . 1.386(3) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.386(4) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.379(4) ?
C114 H114 . 0.9500 ?
C115 C116 . 1.395(3) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C151 H15A . 0.9800 ?
C151 H15B . 0.9800 ?
C151 H15C . 0.9800 ?
C221 C226 . 1.396(3) ?
C221 C222 . 1.397(3) ?
C222 C223 . 1.394(3) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.383(3) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.387(3) ?
C224 Cl24 . 1.740(2) ?
C225 C226 . 1.395(3) ?
C225 H225 . 0.9500 ?
C226 H226 . 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
N33 H33 O12 2_665 0.77(3) 2.05(3) 2.811(2) 170(3) no
C112 H112 S32 2_664 0.95 2.88 3.760(3) 155 no
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
C17A N11 C12 O12 . . . . 179.86(18) ?
C117 N11 C12 O12 . . . . -4.6(3) ?
C17A N11 C12 C13 . . . . 0.3(2) ?
C117 N11 C12 C13 . . . . 175.81(17) ?
O12 C12 C13 N24 . . . . -55.7(3) ?
N11 C12 C13 N24 . . . . 123.86(17) ?
O12 C12 C13 C13A . . . . 179.83(18) ?
N11 C12 C13 C13A . . . . -0.6(2) ?
O12 C12 C13 C22 . . . . 59.0(2) ?
N11 C12 C13 C22 . . . . -121.44(17) ?
N24 C13 C13A C14 . . . . 59.7(3) ?
C22 C13 C13A C14 . . . . -54.7(3) ?
C12 C13 C13A C14 . . . . -176.28(19) ?
N24 C13 C13A C17A . . . . -123.32(18) ?
C22 C13 C13A C17A . . . . 122.25(17) ?
C12 C13 C13A C17A . . . . 0.7(2) ?
C17A C13A C14 C15 . . . . 1.2(3) ?
C13 C13A C14 C15 . . . . 177.86(19) ?
C13A C14 C15 C16 . . . . 0.7(3) ?
C13A C14 C15 C151 . . . . -179.08(19) ?
C14 C15 C16 C17 . . . . -1.8(3) ?
C151 C15 C16 C17 . . . . 177.98(19) ?
C15 C16 C17 C17A . . . . 0.9(3) ?
C16 C17 C17A C13A . . . . 1.0(3) ?
C16 C17 C17A N11 . . . . -177.57(18) ?
C14 C13A C17A C17 . . . . -2.1(3) ?
C13 C13A C17A C17 . . . . -179.40(17) ?
C14 C13A C17A N11 . . . . 176.73(17) ?
C13 C13A C17A N11 . . . . -0.6(2) ?
C12 N11 C17A C17 . . . . 178.9(2) ?
C117 N11 C17A C17 . . . . 3.4(3) ?
C12 N11 C17A C13A . . . . 0.2(2) ?
C117 N11 C17A C13A . . . . -175.32(18) ?
N24 C13 C22 C221 . . . . 176.92(16) ?
C13A C13 C22 C221 . . . . -60.0(2) ?
C12 C13 C22 C221 . . . . 54.1(2) ?
N24 C13 C22 C21 . . . . 41.55(18) ?
C13A C13 C22 C21 . . . . 164.61(16) ?
C12 C13 C22 C21 . . . . -81.25(18) ?
C34 C21 C22 C221 . . . . 71.1(2) ?
C27A C21 C22 C221 . . . . -172.48(16) ?
S31 C21 C22 C221 . . . . -45.4(2) ?
C34 C21 C22 C13 . . . . -152.56(16) ?
C27A C21 C22 C13 . . . . -36.14(18) ?
S31 C21 C22 C13 . . . . 90.91(16) ?
C13A C13 N24 C25 . . . . 78.7(2) ?
C22 C13 N24 C25 . . . . -160.02(16) ?
C12 C13 N24 C25 . . . . -37.9(2) ?
C13A C13 N24 C27A . . . . -152.79(16) ?
C22 C13 N24 C27A . . . . -31.52(19) ?
C12 C13 N24 C27A . . . . 90.62(19) ?
C13 N24 C25 C26 . . . . 143.31(18) ?
C27A N24 C25 C26 . . . . 13.9(2) ?
N24 C25 C26 C27 . . . . -34.8(2) ?
C25 C26 C27 C27A . . . . 42.0(2) ?
C13 N24 C27A C27 . . . . -121.17(18) ?
C25 N24 C27A C27 . . . . 12.7(2) ?
C13 N24 C27A C21 . . . . 9.2(2) ?
C25 N24 C27A C21 . . . . 143.07(17) ?
C26 C27 C27A N24 . . . . -33.6(2) ?
C26 C27 C27A C21 . . . . -153.53(18) ?
C34 C21 C27A N24 . . . . 130.88(17) ?
C22 C21 C27A N24 . . . . 17.12(19) ?
S31 C21 C27A N24 . . . . -109.34(15) ?
C34 C21 C27A C27 . . . . -109.5(2) ?
C22 C21 C27A C27 . . . . 136.74(19) ?
S31 C21 C27A C27 . . . . 10.3(2) ?
C34 C21 S31 C32 . . . . -3.88(14) ?
C27A C21 S31 C32 . . . . -126.91(15) ?
C22 C21 S31 C32 . . . . 114.09(15) ?
C21 S31 C32 N33 . . . . 2.99(16) ?
C21 S31 C32 S32 . . . . -177.52(14) ?
S32 C32 N33 C34 . . . . 179.55(16) ?
S31 C32 N33 C34 . . . . -1.0(2) ?
C32 N33 C34 O34 . . . . 179.5(2) ?
C32 N33 C34 C21 . . . . -2.2(3) ?
C27A C21 C34 O34 . . . . -51.1(3) ?
C22 C21 C34 O34 . . . . 58.8(3) ?
S31 C21 C34 O34 . . . . -177.70(18) ?
C27A C21 C34 N33 . . . . 130.60(18) ?
C22 C21 C34 N33 . . . . -119.45(18) ?
S31 C21 C34 N33 . . . . 4.0(2) ?
C12 N11 C117 C111 . . . . 110.6(2) ?
C17A N11 C117 C111 . . . . -74.5(2) ?
N11 C117 C111 C112 . . . . -73.7(3) ?
N11 C117 C111 C116 . . . . 107.8(2) ?
C116 C111 C112 C113 . . . . -0.8(4) ?
C117 C111 C112 C113 . . . . -179.3(2) ?
C111 C112 C113 C114 . . . . -0.5(4) ?
C112 C113 C114 C115 . . . . 1.3(4) ?
C113 C114 C115 C116 . . . . -0.8(4) ?
C112 C111 C116 C115 . . . . 1.3(3) ?
C117 C111 C116 C115 . . . . 179.8(2) ?
C114 C115 C116 C111 . . . . -0.5(4) ?
C13 C22 C221 C226 . . . . -58.1(3) ?
C21 C22 C221 C226 . . . . 71.1(2) ?
C13 C22 C221 C222 . . . . 122.8(2) ?
C21 C22 C221 C222 . . . . -108.0(2) ?
C226 C221 C222 C223 . . . . -0.9(3) ?
C22 C221 C222 C223 . . . . 178.21(18) ?
C221 C222 C223 C224 . . . . 0.1(3) ?
C222 C223 C224 C225 . . . . 0.6(3) ?
C222 C223 C224 Cl24 . . . . -177.92(15) ?
C223 C224 C225 C226 . . . . -0.5(3) ?
Cl24 C224 C225 C226 . . . . 178.04(15) ?
C224 C225 C226 C221 . . . . -0.4(3) ?
C222 C221 C226 C225 . . . . 1.1(3) ?
C22 C221 C226 C225 . . . . -178.00(18) ?

_cod_database_fobs_code 2022198
