#------------------------------------------------------------------------------
#$Date: 2020-07-23 08:01:04 +0300 (Thu, 23 Jul 2020) $
#$Revision: 254507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022197.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_2022197
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          'C28 H30 Cl N3 O2 S2'
_chemical_formula_moiety         'C28 H30 Cl N3 O2 S2'
_chemical_formula_sum            'C28 H30 Cl N3 O2 S2'
_chemical_formula_weight         540.12
_chemical_name_systematic
(3RS,1'SR,2'SR,7a'SR)-2'-(4-Chlorophenyl)-1-hexyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'H-dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.6540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1669(5)
_cell_length_b                   10.7145(3)
_cell_length_c                   17.1350(5)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.301
_cell_measurement_theta_min      2.249
_cell_volume                     2571.33(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.249
_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    0.343
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0316
_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)+(0.0261P)²+1.9059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                5580
_reflns_number_total             6390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3198sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022197
_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   0.941
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N N11 0.38984(8) 0.46405(10) 0.32810(6) 0.0124(2) Uani d 1 . .
C C12 0.30350(9) 0.46202(11) 0.35416(7) 0.0111(2) Uani d 1 . .
O O12 0.28957(7) 0.48958(9) 0.42055(5) 0.01425(19) Uani d 1 . .
C C13 0.22665(9) 0.41823(12) 0.28497(7) 0.0101(2) Uani d 1 . .
C C13A 0.28767(9) 0.38460(12) 0.22290(7) 0.0110(2) Uani d 1 . .
C C14 0.26377(9) 0.33426(12) 0.14842(8) 0.0132(2) Uani d 1 . .
H H14 0.1993 0.3139 0.1286 0.016 Uiso calc 1 . .
C C15 0.33628(10) 0.31370(13) 0.10258(8) 0.0155(3) Uani d 1 . .
H H15 0.3213 0.2767 0.0518 0.019 Uiso calc 1 . .
C C16 0.42985(10) 0.34706(13) 0.13089(8) 0.0174(3) Uani d 1 . .
H H16 0.4780 0.3334 0.0988 0.021 Uiso calc 1 . .
C C17 0.45472(10) 0.40035(13) 0.20557(8) 0.0162(3) Uani d 1 . .
H H17 0.5186 0.4245 0.2245 0.019 Uiso calc 1 . .
C C17A 0.38255(9) 0.41647(12) 0.25075(7) 0.0123(2) Uani d 1 . .
C C21 0.08415(9) 0.51746(12) 0.32233(7) 0.0103(2) Uani d 1 . .
C C22 0.15215(9) 0.52067(11) 0.25754(7) 0.0099(2) Uani d 1 . .
H H22 0.1129 0.4856 0.2091 0.012 Uiso calc 1 . .
N N24 0.16385(7) 0.31858(10) 0.30627(6) 0.0101(2) Uani d 1 . .
C C25 0.20764(9) 0.21899(12) 0.36102(7) 0.0130(2) Uani d 1 . .
H H25A 0.2707 0.2458 0.3890 0.016 Uiso calc 1 . .
H H25B 0.2158 0.1409 0.3319 0.016 Uiso calc 1 . .
C C26 0.13670(10) 0.20031(12) 0.41911(8) 0.0143(3) Uani d 1 . .
H H26A 0.1692 0.1688 0.4705 0.017 Uiso calc 1 . .
H H26B 0.0856 0.1411 0.3978 0.017 Uiso calc 1 . .
C C27 0.09634(9) 0.33176(12) 0.42746(7) 0.0137(2) Uani d 1 . .
H H27A 0.0348 0.3291 0.4482 0.016 Uiso calc 1 . .
H H27B 0.1419 0.3851 0.4621 0.016 Uiso calc 1 . .
C C27A 0.08320(9) 0.37667(12) 0.34186(7) 0.0109(2) Uani d 1 . .
H H271 0.0220 0.3409 0.3142 0.013 Uiso calc 1 . .
S S31 0.11441(2) 0.62162(3) 0.40671(2) 0.01185(7) Uani d 1 . .
C C32 0.02013(9) 0.72364(12) 0.37629(7) 0.0116(2) Uani d 1 . .
S S32 0.00374(2) 0.85216(3) 0.42460(2) 0.01431(7) Uani d 1 . .
N N33 -0.03583(8) 0.68025(10) 0.31006(6) 0.0121(2) Uani d 1 . .
H H33 -0.0841(12) 0.7206(16) 0.2856(10) 0.014 Uiso d 1 . .
C C34 -0.01382(9) 0.56458(12) 0.28215(7) 0.0112(2) Uani d 1 . .
O O34 -0.06330(7) 0.50921(9) 0.23002(5) 0.01482(19) Uani d 1 . .
C C111 0.47900(9) 0.49823(13) 0.37816(8) 0.0145(3) Uani d 1 . .
H H11A 0.4638 0.5358 0.4276 0.017 Uiso calc 1 . .
H H11B 0.5121 0.5623 0.3507 0.017 Uiso calc 1 . .
C C112 0.54657(9) 0.38780(13) 0.39904(8) 0.0151(3) Uani d 1 . .
H H12A 0.5736 0.3630 0.3513 0.018 Uiso calc 1 . .
H H12B 0.6002 0.4153 0.4392 0.018 Uiso calc 1 . .
C C113 0.49993(10) 0.27395(13) 0.43052(8) 0.0165(3) Uani d 1 . .
H H13A 0.4452 0.2473 0.3912 0.020 Uiso calc 1 . .
H H13B 0.4749 0.2973 0.4794 0.020 Uiso calc 1 . .
C C114 0.56909(10) 0.16447(13) 0.44815(8) 0.0179(3) Uani d 1 . .
H H14A 0.5332 0.0914 0.4634 0.021 Uiso calc 1 . .
H H14B 0.5946 0.1425 0.3992 0.021 Uiso calc 1 . .
C C115 0.65276(10) 0.18967(13) 0.51338(8) 0.0175(3) Uani d 1 . .
H H15A 0.6277 0.2152 0.5619 0.021 Uiso calc 1 . .
H H15B 0.6911 0.2597 0.4972 0.021 Uiso calc 1 . .
C C116 0.71704(11) 0.07583(14) 0.53159(9) 0.0237(3) Uani d 1 . .
H H16A 0.7424 0.0505 0.4839 0.036 Uiso calc 1 . .
H H16B 0.6800 0.0071 0.5494 0.036 Uiso calc 1 . .
H H16C 0.7700 0.0968 0.5732 0.036 Uiso calc 1 . .
C C221 0.18456(9) 0.64645(12) 0.23251(7) 0.0115(2) Uani d 1 . .
C C222 0.15072(10) 0.68746(13) 0.15582(8) 0.0153(3) Uani d 1 . .
H H222 0.1120 0.6335 0.1204 0.018 Uiso calc 1 . .
C C223 0.17286(10) 0.80581(14) 0.13059(8) 0.0187(3) Uani d 1 . .
H H223 0.1498 0.8328 0.0784 0.022 Uiso calc 1 . .
C C224 0.22895(10) 0.88346(13) 0.18270(9) 0.0185(3) Uani d 1 . .
Cl Cl24 0.25285(3) 1.03498(3) 0.15442(3) 0.02795(10) Uani d 1 . .
C C225 0.26587(10) 0.84461(13) 0.25809(9) 0.0179(3) Uani d 1 . .
H H225 0.3056 0.8985 0.2928 0.021 Uiso calc 1 . .
C C226 0.24403(9) 0.72571(12) 0.28246(8) 0.0145(3) Uani d 1 . .
H H226 0.2700 0.6980 0.3339 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 . . 111.08(10) ?
C12 N11 C111 . . 123.36(11) ?
C17A N11 C111 . . 125.22(11) ?
O12 C12 N11 . . 125.48(12) ?
O12 C12 C13 . . 126.20(11) ?
N11 C12 C13 . . 108.32(10) ?
N24 C13 C13A . . 115.66(10) ?
N24 C13 C22 . . 100.37(9) ?
C13A C13 C22 . . 113.07(10) ?
N24 C13 C12 . . 114.19(10) ?
C13A C13 C12 . . 101.49(10) ?
C22 C13 C12 . . 112.63(10) ?
C14 C13A C17A . . 120.01(12) ?
C14 C13A C13 . . 131.08(12) ?
C17A C13A C13 . . 108.88(11) ?
C13A C14 C15 . . 118.77(12) ?
C13A C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C16 C15 C14 . . 120.38(12) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 121.42(12) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C17A C17 C16 . . 117.26(13) ?
C17A C17 H17 . . 121.4 ?
C16 C17 H17 . . 121.4 ?
C17 C17A C13A . . 122.12(12) ?
C17 C17A N11 . . 128.02(12) ?
C13A C17A N11 . . 109.86(11) ?
C34 C21 C27A . . 112.36(10) ?
C34 C21 C22 . . 106.47(9) ?
C27A C21 C22 . . 101.54(9) ?
C34 C21 S31 . . 104.02(8) ?
C27A C21 S31 . . 115.71(8) ?
C22 C21 S31 . . 116.68(8) ?
C221 C22 C13 . . 119.88(10) ?
C221 C22 C21 . . 117.70(10) ?
C13 C22 C21 . . 103.42(9) ?
C221 C22 H22 . . 104.7 ?
C13 C22 H22 . . 104.7 ?
C21 C22 H22 . . 104.7 ?
C13 N24 C25 . . 117.73(10) ?
C13 N24 C27A . . 108.92(9) ?
C25 N24 C27A . . 108.02(9) ?
N24 C25 C26 . . 104.52(10) ?
N24 C25 H25A . . 110.8 ?
C26 C25 H25A . . 110.8 ?
N24 C25 H25B . . 110.8 ?
C26 C25 H25B . . 110.8 ?
H25A C25 H25B . . 108.9 ?
C25 C26 C27 . . 103.35(10) ?
C25 C26 H26A . . 111.1 ?
C27 C26 H26A . . 111.1 ?
C25 C26 H26B . . 111.1 ?
C27 C26 H26B . . 111.1 ?
H26A C26 H26B . . 109.1 ?
C27A C27 C26 . . 101.12(10) ?
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 . . 105.54(10) ?
N24 C27A C21 . . 106.46(10) ?
C27 C27A C21 . . 120.75(11) ?
N24 C27A H271 . . 107.8 ?
C27 C27A H271 . . 107.8 ?
C21 C27A H271 . . 107.8 ?
C32 S31 C21 . . 93.93(6) ?
N33 C32 S32 . . 126.64(10) ?
N33 C32 S31 . . 110.98(9) ?
S32 C32 S31 . . 122.37(8) ?
C32 N33 C34 . . 117.43(11) ?
C32 N33 H33 . . 123.5(11) ?
C34 N33 H33 . . 119.1(11) ?
O34 C34 N33 . . 124.19(12) ?
O34 C34 C21 . . 123.71(11) ?
N33 C34 C21 . . 112.03(11) ?
N11 C111 C112 . . 113.47(11) ?
N11 C111 H11A . . 108.9 ?
C112 C111 H11A . . 108.9 ?
N11 C111 H11B . . 108.9 ?
C112 C111 H11B . . 108.9 ?
H11A C111 H11B . . 107.7 ?
C113 C112 C111 . . 114.35(11) ?
C113 C112 H12A . . 108.7 ?
C111 C112 H12A . . 108.7 ?
C113 C112 H12B . . 108.7 ?
C111 C112 H12B . . 108.7 ?
H12A C112 H12B . . 107.6 ?
C112 C113 C114 . . 112.63(11) ?
C112 C113 H13A . . 109.1 ?
C114 C113 H13A . . 109.1 ?
C112 C113 H13B . . 109.1 ?
C114 C113 H13B . . 109.1 ?
H13A C113 H13B . . 107.8 ?
C115 C114 C113 . . 114.40(11) ?
C115 C114 H14A . . 108.7 ?
C113 C114 H14A . . 108.7 ?
C115 C114 H14B . . 108.7 ?
C113 C114 H14B . . 108.7 ?
H14A C114 H14B . . 107.6 ?
C114 C115 C116 . . 112.47(12) ?
C114 C115 H15A . . 109.1 ?
C116 C115 H15A . . 109.1 ?
C114 C115 H15B . . 109.1 ?
C116 C115 H15B . . 109.1 ?
H15A C115 H15B . . 107.8 ?
C115 C116 H16A . . 109.5 ?
C115 C116 H16B . . 109.5 ?
H16A C116 H16B . . 109.5 ?
C115 C116 H16C . . 109.5 ?
H16A C116 H16C . . 109.5 ?
H16B C116 H16C . . 109.5 ?
C226 C221 C222 . . 118.33(12) ?
C226 C221 C22 . . 123.48(11) ?
C222 C221 C22 . . 118.16(11) ?
C223 C222 C221 . . 121.11(13) ?
C223 C222 H222 . . 119.4 ?
C221 C222 H222 . . 119.4 ?
C224 C223 C222 . . 118.88(13) ?
C224 C223 H223 . . 120.6 ?
C222 C223 H223 . . 120.6 ?
C223 C224 C225 . . 121.51(13) ?
C223 C224 Cl24 . . 119.91(11) ?
C225 C224 Cl24 . . 118.58(12) ?
C224 C225 C226 . . 119.11(13) ?
C224 C225 H225 . . 120.4 ?
C226 C225 H225 . . 120.4 ?
C225 C226 C221 . . 120.99(13) ?
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 . 1.3639(16) ?
N11 C17A . 1.4093(16) ?
N11 C111 . 1.4627(16) ?
C12 O12 . 1.2198(16) ?
C12 C13 . 1.5566(17) ?
C13 N24 . 1.4705(16) ?
C13 C13A . 1.5115(17) ?
C13 C22 . 1.5460(17) ?
C13A C14 . 1.3800(18) ?
C13A C17A . 1.3993(18) ?
C14 C15 . 1.4014(18) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.388(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3972(19) ?
C16 H16 . 0.9500 ?
C17 C17A . 1.3830(18) ?
C17 H17 . 0.9500 ?
C21 C34 . 1.5388(17) ?
C21 C27A . 1.5457(17) ?
C21 C22 . 1.5758(17) ?
C21 S31 . 1.8258(13) ?
C22 C221 . 1.5067(17) ?
C22 H22 . 1.0000 ?
N24 C25 . 1.4928(16) ?
N24 C27A . 1.5080(16) ?
C25 C26 . 1.5304(18) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.5348(18) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C27A . 1.5282(17) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27A H271 . 1.0000 ?
S31 C32 . 1.7438(13) ?
C32 N33 . 1.3645(16) ?
C32 S32 . 1.6411(13) ?
N33 C34 . 1.3809(17) ?
N33 H33 . 0.862(17) ?
C34 O34 . 1.2053(16) ?
C111 C112 . 1.5301(18) ?
C111 H11A . 0.9900 ?
C111 H11B . 0.9900 ?
C112 C113 . 1.5241(19) ?
C112 H12A . 0.9900 ?
C112 H12B . 0.9900 ?
C113 C114 . 1.5291(19) ?
C113 H13A . 0.9900 ?
C113 H13B . 0.9900 ?
C114 C115 . 1.5259(19) ?
C114 H14A . 0.9900 ?
C114 H14B . 0.9900 ?
C115 C116 . 1.5261(19) ?
C115 H15A . 0.9900 ?
C115 H15B . 0.9900 ?
C116 H16A . 0.9800 ?
C116 H16B . 0.9800 ?
C116 H16C . 0.9800 ?
C221 C226 . 1.3951(18) ?
C221 C222 . 1.4000(18) ?
C222 C223 . 1.3908(19) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.381(2) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.383(2) ?
C224 Cl24 . 1.7419(14) ?
C225 C226 . 1.3899(19) ?
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 N24 2_555 0.863(17) 2.079(17) 2.8933(15) 157.2(16) 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 . . . . 174.79(12) ?
C111 N11 C12 O12 . . . . 1.2(2) ?
C17A N11 C12 C13 . . . . -5.00(14) ?
C111 N11 C12 C13 . . . . -178.62(11) ?
O12 C12 C13 N24 . . . . -48.63(17) ?
N11 C12 C13 N24 . . . . 131.16(11) ?
O12 C12 C13 C13A . . . . -173.78(12) ?
N11 C12 C13 C13A . . . . 6.01(13) ?
O12 C12 C13 C22 . . . . 65.02(16) ?
N11 C12 C13 C22 . . . . -115.19(11) ?
N24 C13 C13A C14 . . . . 52.65(18) ?
C22 C13 C13A C14 . . . . -62.29(17) ?
C12 C13 C13A C14 . . . . 176.81(13) ?
N24 C13 C13A C17A . . . . -129.14(11) ?
C22 C13 C13A C17A . . . . 115.91(12) ?
C12 C13 C13A C17A . . . . -4.98(13) ?
C17A C13A C14 C15 . . . . 1.29(19) ?
C13 C13A C14 C15 . . . . 179.33(12) ?
C13A C14 C15 C16 . . . . -1.9(2) ?
C14 C15 C16 C17 . . . . 0.7(2) ?
C15 C16 C17 C17A . . . . 1.1(2) ?
C16 C17 C17A C13A . . . . -1.8(2) ?
C16 C17 C17A N11 . . . . 177.88(13) ?
C14 C13A C17A C17 . . . . 0.6(2) ?
C13 C13A C17A C17 . . . . -177.83(12) ?
C14 C13A C17A N11 . . . . -179.13(11) ?
C13 C13A C17A N11 . . . . 2.43(14) ?
C12 N11 C17A C17 . . . . -177.99(13) ?
C111 N11 C17A C17 . . . . -4.5(2) ?
C12 N11 C17A C13A . . . . 1.73(15) ?
C111 N11 C17A C13A . . . . 175.20(11) ?
N24 C13 C22 C221 . . . . 177.40(10) ?
C13A C13 C22 C221 . . . . -58.79(15) ?
C12 C13 C22 C221 . . . . 55.56(14) ?
N24 C13 C22 C21 . . . . 43.91(11) ?
C13A C13 C22 C21 . . . . 167.72(10) ?
C12 C13 C22 C21 . . . . -77.93(12) ?
C34 C21 C22 C221 . . . . 72.19(13) ?
C27A C21 C22 C221 . . . . -170.08(10) ?
S31 C21 C22 C221 . . . . -43.35(14) ?
C34 C21 C22 C13 . . . . -153.08(10) ?
C27A C21 C22 C13 . . . . -35.35(11) ?
S31 C21 C22 C13 . . . . 91.38(10) ?
C13A C13 N24 C25 . . . . 78.63(13) ?
C22 C13 N24 C25 . . . . -159.37(10) ?
C12 C13 N24 C25 . . . . -38.63(15) ?
C13A C13 N24 C27A . . . . -158.03(10) ?
C22 C13 N24 C27A . . . . -36.03(11) ?
C12 C13 N24 C27A . . . . 84.71(12) ?
C13 N24 C25 C26 . . . . 136.43(11) ?
C27A N24 C25 C26 . . . . 12.63(13) ?
N24 C25 C26 C27 . . . . -34.02(13) ?
C25 C26 C27 C27A . . . . 41.69(12) ?
C13 N24 C27A C27 . . . . -115.28(11) ?
C25 N24 C27A C27 . . . . 13.68(13) ?
C13 N24 C27A C21 . . . . 14.19(12) ?
C25 N24 C27A C21 . . . . 143.14(10) ?
C26 C27 C27A N24 . . . . -34.02(12) ?
C26 C27 C27A C21 . . . . -154.53(11) ?
C34 C21 C27A N24 . . . . 127.01(10) ?
C22 C21 C27A N24 . . . . 13.63(12) ?
S31 C21 C27A N24 . . . . -113.73(9) ?
C34 C21 C27A C27 . . . . -112.93(12) ?
C22 C21 C27A C27 . . . . 133.69(11) ?
S31 C21 C27A C27 . . . . 6.33(15) ?
C34 C21 S31 C32 . . . . -9.48(9) ?
C27A C21 S31 C32 . . . . -133.22(9) ?
C22 C21 S31 C32 . . . . 107.42(9) ?
C21 S31 C32 N33 . . . . 3.99(10) ?
C21 S31 C32 S32 . . . . -177.07(8) ?
S32 C32 N33 C34 . . . . -174.88(10) ?
S31 C32 N33 C34 . . . . 4.00(14) ?
C32 N33 C34 O34 . . . . 171.20(12) ?
C32 N33 C34 C21 . . . . -11.88(15) ?
C27A C21 C34 O34 . . . . -43.92(16) ?
C22 C21 C34 O34 . . . . 66.39(15) ?
S31 C21 C34 O34 . . . . -169.81(11) ?
C27A C21 C34 N33 . . . . 139.14(11) ?
C22 C21 C34 N33 . . . . -110.55(11) ?
S31 C21 C34 N33 . . . . 13.26(12) ?
C12 N11 C111 C112 . . . . 109.24(14) ?
C17A N11 C111 C112 . . . . -63.47(16) ?
N11 C111 C112 C113 . . . . -49.81(15) ?
C111 C112 C113 C114 . . . . 178.19(11) ?
C112 C113 C114 C115 . . . . 63.75(16) ?
C113 C114 C115 C116 . . . . 177.22(12) ?
C13 C22 C221 C226 . . . . -61.00(16) ?
C21 C22 C221 C226 . . . . 66.16(16) ?
C13 C22 C221 C222 . . . . 121.09(13) ?
C21 C22 C221 C222 . . . . -111.76(13) ?
C226 C221 C222 C223 . . . . -2.19(19) ?
C22 C221 C222 C223 . . . . 175.83(12) ?
C221 C222 C223 C224 . . . . -0.2(2) ?
C222 C223 C224 C225 . . . . 2.2(2) ?
C222 C223 C224 Cl24 . . . . -176.75(10) ?
C223 C224 C225 C226 . . . . -1.6(2) ?
Cl24 C224 C225 C226 . . . . 177.35(10) ?
C224 C225 C226 C221 . . . . -1.0(2) ?
C222 C221 C226 C225 . . . . 2.80(19) ?
C22 C221 C226 C225 . . . . -175.12(12) ?

_cod_database_fobs_code 2022197
