#------------------------------------------------------------------------------
#$Date: 2021-02-27 07:58:03 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243759.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_2243759
loop_
_publ_author_name
'Shyshkina, Mariia O.'
'Lega, Dmitry A.'
'Goryachiy, Volodymyr D.'
'Shemchuk, Ludmila M.'
'Levashov, Dmitriy V.'
'Shemchuk, Leonid A.'
_publ_section_title
;
 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile:
 single-crystal X-ray diffraction study and Hirshfeld surface analysis
;
_journal_coeditor_code           WM5596
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              294
_journal_page_last               297
_journal_paper_doi               10.1107/S2056989021002085
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C22 H22 Cl N3 O4 S'
_chemical_formula_moiety         'C22 H22 Cl N3 O4 S'
_chemical_formula_sum            'C22 H22 Cl N3 O4 S'
_chemical_formula_weight         459.93
_chemical_name_systematic
2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.351(4)
_cell_angle_beta                 101.065(5)
_cell_angle_gamma                97.235(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6739(5)
_cell_length_b                   10.5490(5)
_cell_length_c                   12.4021(8)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.785
_cell_measurement_theta_min      3.553
_cell_volume                     1103.51(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.391
_diffrn_reflns_theta_min         3.149
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0733
_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)+(0.1119P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                3942
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5596sup1.cif
_cod_data_source_block           I
_cod_database_code               2243759
_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   0.942
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cl Cl1 0.03972(9) 0.51417(8) 0.26644(8) 0.0788(3) Uani d 1 . .
S S1 0.20928(7) 0.15439(6) 0.25028(5) 0.04761(19) Uani d 1 . .
O O1 0.0808(2) 0.07168(18) 0.27577(16) 0.0648(5) Uani d 1 . .
O O2 0.3663(2) 0.12600(17) 0.29009(15) 0.0575(5) Uani d 1 . .
O O3 0.58348(18) 0.26894(16) 0.50631(14) 0.0477(4) Uani d 1 . .
O O4 0.0502(2) 0.31102(17) 0.50362(17) 0.0592(5) Uani d 1 . .
N N1 0.1851(3) 0.1610(2) 0.11726(17) 0.0620(6) Uani d 1 . .
N N2 0.7433(3) 0.3725(2) 0.4084(2) 0.0616(6) Uani d 1 . .
H H2A 0.821(4) 0.340(3) 0.456(2) 0.064(8) Uiso d 1 . .
H H2B 0.772(4) 0.429(3) 0.359(3) 0.065(9) Uiso d 1 . .
N N3 0.5170(3) 0.5555(2) 0.2211(2) 0.0720(7) Uani d 1 . .
C C1 0.0509(4) 0.2134(3) 0.0640(2) 0.0685(8) Uani d 1 . .
C C2A -0.0047(19) 0.1696(12) -0.0450(6) 0.075(3) Uani d 0.5 A 1
H H2AA 0.046249 0.110365 -0.076725 0.090 Uiso calc 0.5 A 1
C C3A -0.1356(18) 0.2143(15) -0.1057(12) 0.081(4) Uani d 0.5 A 1
H H3A -0.177591 0.188100 -0.178732 0.097 Uiso calc 0.5 A 1
C C4A -0.198(2) 0.302(2) -0.0480(12) 0.085(3) Uani d 0.5 A 1
H H4A -0.291494 0.328402 -0.084953 0.102 Uiso calc 0.5 A 1
C C5A -0.1415(12) 0.3545(14) 0.0572(9) 0.079(4) Uani d 0.5 A 1
H H5A -0.190299 0.416714 0.086940 0.095 Uiso calc 0.5 A 1
C C2B -0.0394(19) 0.1748(17) -0.0399(7) 0.115(7) Uani d 0.5 A 2
H H2BA -0.013639 0.107213 -0.079432 0.139 Uiso calc 0.5 A 2
C C3B -0.167(2) 0.236(2) -0.0844(13) 0.120(8) Uani d 0.5 A 2
H H3B -0.219377 0.206308 -0.154646 0.144 Uiso calc 0.5 A 2
C C4B -0.227(2) 0.335(2) -0.0391(14) 0.122(7) Uani d 0.5 A 2
H H4B -0.311513 0.374797 -0.073359 0.146 Uiso calc 0.5 A 2
C C5B -0.1391(13) 0.3653(16) 0.0656(11) 0.121(7) Uani d 0.5 A 2
H H5B -0.171095 0.428779 0.106286 0.146 Uiso calc 0.5 A 2
C C6 -0.0073(3) 0.3099(3) 0.1166(3) 0.0697(9) Uani d 1 . .
C C7 0.0800(3) 0.3652(3) 0.2261(2) 0.0551(6) Uani d 1 . .
C C8 0.1906(2) 0.3107(2) 0.29209(19) 0.0442(5) Uani d 1 . .
C C9 0.3034(3) 0.3711(2) 0.39527(19) 0.0423(5) Uani d 1 . .
H H9 0.265613 0.450631 0.414792 0.051 Uiso calc 1 . .
C C10 0.3097(2) 0.28831(19) 0.49249(18) 0.0397(4) Uani d 1 . .
C C11 0.1699(2) 0.2645(2) 0.54253(19) 0.0428(5) Uani d 1 . .
C C12 0.1814(3) 0.1897(2) 0.6451(2) 0.0487(5) Uani d 1 . .
H H12A 0.076892 0.146673 0.648431 0.058 Uiso calc 1 . .
H H12B 0.215222 0.248890 0.708728 0.058 Uiso calc 1 . .
C C13 0.2968(3) 0.0896(2) 0.65146(19) 0.0472(5) Uani d 1 . .
C C14 0.4558(3) 0.1565(2) 0.6339(2) 0.0475(5) Uani d 1 . .
H H14A 0.508114 0.206829 0.700312 0.057 Uiso calc 1 . .
H H14B 0.522224 0.092238 0.621679 0.057 Uiso calc 1 . .
C C15 0.4416(2) 0.2413(2) 0.53984(18) 0.0407(4) Uani d 1 . .
C C16 0.5947(3) 0.3529(2) 0.4253(2) 0.0436(5) Uani d 1 . .
C C17 0.4688(3) 0.4055(2) 0.37333(19) 0.0433(5) Uani d 1 . .
C C18 0.4938(3) 0.4890(2) 0.2889(2) 0.0490(5) Uani d 1 . .
C C19 0.2299(4) -0.0175(2) 0.5635(2) 0.0593(7) Uani d 1 . .
H H19A 0.212443 0.018081 0.492353 0.089 Uiso calc 1 . .
H H19B 0.131409 -0.059562 0.577396 0.089 Uiso calc 1 . .
H H19C 0.303981 -0.078220 0.565607 0.089 Uiso calc 1 . .
C C20 0.3193(4) 0.0330(3) 0.7645(2) 0.0671(7) Uani d 1 . .
H H20A 0.368584 0.098819 0.819591 0.101 Uiso calc 1 . .
H H20B 0.385352 -0.033648 0.766154 0.101 Uiso calc 1 . .
H H20C 0.217960 -0.001696 0.779089 0.101 Uiso calc 1 . .
C C21 0.3116(5) 0.1391(4) 0.0592(3) 0.1013(13) Uani d 1 . .
H H21A 0.272294 0.077199 -0.002026 0.122 Uiso calc 0.5 B 3
H H21B 0.398128 0.107737 0.108434 0.122 Uiso calc 0.5 B 3
H H21C 0.263219 0.099482 -0.012681 0.122 Uiso calc 0.5 C 4
H H21D 0.372926 0.078161 0.099154 0.122 Uiso calc 0.5 C 4
C C22A 0.367(2) 0.2700(12) 0.0182(19) 0.168(9) Uani d 0.5 D 3
H H22A 0.276172 0.306634 -0.018768 0.252 Uiso calc 0.5 D 3
H H22B 0.436355 0.259743 -0.031876 0.252 Uiso calc 0.5 D 3
H H22C 0.421703 0.325606 0.079685 0.252 Uiso calc 0.5 D 3
C C22B 0.426(2) 0.2569(18) 0.043(2) 0.197(11) Uani d 0.5 D 4
H H22D 0.389262 0.332725 0.067156 0.295 Uiso calc 0.5 D 4
H H22E 0.431822 0.261267 -0.033255 0.295 Uiso calc 0.5 D 4
H H22F 0.529782 0.250560 0.085562 0.295 Uiso calc 0.5 D 4
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'
Cl Cl 0.1484 0.1585 '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_
_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
O1 S1 O2 . . 118.26(12) ?
O1 S1 N1 . . 108.63(12) ?
O2 S1 N1 . . 107.59(13) ?
O1 S1 C8 . . 107.85(12) ?
O2 S1 C8 . . 110.65(10) ?
N1 S1 C8 . . 102.75(12) ?
C16 O3 C15 . . 119.25(17) ?
C1 N1 C21 . . 120.9(3) ?
C1 N1 S1 . . 116.6(2) ?
C21 N1 S1 . . 121.3(2) ?
C16 N2 H2A . . 118(2) ?
C16 N2 H2B . . 121.8(19) ?
H2A N2 H2B . . 119(3) ?
C2A C1 C6 . . 124.9(6) ?
C6 C1 C2B . . 113.5(7) ?
C2A C1 N1 . . 114.5(6) ?
C6 C1 N1 . . 120.4(2) ?
C2B C1 N1 . . 126.1(7) ?
C3A C2A C1 . . 119.7(12) ?
C3A C2A H2AA . . 120.1 ?
C1 C2A H2AA . . 120.1 ?
C4A C3A C2A . . 113.6(13) ?
C4A C3A H3A . . 123.2 ?
C2A C3A H3A . . 123.2 ?
C3A C4A C5A . . 128.8(11) ?
C3A C4A H4A . . 115.6 ?
C5A C4A H4A . . 115.6 ?
C4A C5A C6 . . 116.7(8) ?
C4A C5A H5A . . 121.7 ?
C6 C5A H5A . . 121.7 ?
C3B C2B C1 . . 120.6(12) ?
C3B C2B H2BA . . 119.7 ?
C1 C2B H2BA . . 119.7 ?
C4B C3B C2B . . 129.0(14) ?
C4B C3B H3B . . 115.5 ?
C2B C3B H3B . . 115.5 ?
C3B C4B C5B . . 108.4(13) ?
C3B C4B H4B . . 125.8 ?
C5B C4B H4B . . 125.8 ?
C4B C5B C6 . . 126.5(11) ?
C4B C5B H5B . . 116.7 ?
C6 C5B H5B . . 116.7 ?
C1 C6 C5A . . 115.9(6) ?
C1 C6 C5B . . 121.9(7) ?
C1 C6 C7 . . 119.9(2) ?
C5A C6 C7 . . 124.1(6) ?
C5B C6 C7 . . 118.0(6) ?
C8 C7 C6 . . 124.5(3) ?
C8 C7 Cl1 . . 118.5(2) ?
C6 C7 Cl1 . . 116.9(2) ?
C7 C8 C9 . . 127.2(2) ?
C7 C8 S1 . . 114.9(2) ?
C9 C8 S1 . . 117.90(15) ?
C10 C9 C17 . . 109.45(17) ?
C10 C9 C8 . . 113.45(17) ?
C17 C9 C8 . . 110.8(2) ?
C10 C9 H9 . . 107.6 ?
C17 C9 H9 . . 107.6 ?
C8 C9 H9 . . 107.6 ?
C15 C10 C11 . . 118.2(2) ?
C15 C10 C9 . . 122.7(2) ?
C11 C10 C9 . . 118.99(18) ?
O4 C11 C10 . . 119.4(2) ?
O4 C11 C12 . . 121.9(2) ?
C10 C11 C12 . . 118.57(19) ?
C11 C12 C13 . . 113.76(19) ?
C11 C12 H12A . . 108.8 ?
C13 C12 H12A . . 108.8 ?
C11 C12 H12B . . 108.8 ?
C13 C12 H12B . . 108.8 ?
H12A C12 H12B . . 107.7 ?
C20 C13 C14 . . 109.1(2) ?
C20 C13 C19 . . 109.2(2) ?
C14 C13 C19 . . 111.0(2) ?
C20 C13 C12 . . 110.0(2) ?
C14 C13 C12 . . 108.06(19) ?
C19 C13 C12 . . 109.5(2) ?
C15 C14 C13 . . 113.40(18) ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14B . . 108.9 ?
C13 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C10 C15 O3 . . 122.8(2) ?
C10 C15 C14 . . 125.8(2) ?
O3 C15 C14 . . 111.38(18) ?
N2 C16 C17 . . 127.6(2) ?
N2 C16 O3 . . 110.3(2) ?
C17 C16 O3 . . 122.1(2) ?
C16 C17 C18 . . 117.1(2) ?
C16 C17 C9 . . 123.0(2) ?
C18 C17 C9 . . 119.70(19) ?
N3 C18 C17 . . 178.6(3) ?
C13 C19 H19A . . 109.5 ?
C13 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C13 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C13 C20 H20A . . 109.5 ?
C13 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C13 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N1 C21 C22B . . 116.6(12) ?
N1 C21 C22A . . 105.2(9) ?
N1 C21 H21A . . 110.7 ?
C22A C21 H21A . . 110.7 ?
N1 C21 H21B . . 110.7 ?
C22A C21 H21B . . 110.7 ?
H21A C21 H21B . . 108.8 ?
N1 C21 H21C . . 108.1 ?
C22B C21 H21C . . 108.1 ?
N1 C21 H21D . . 108.1 ?
C22B C21 H21D . . 108.1 ?
H21C C21 H21D . . 107.3 ?
C21 C22A H22A . . 109.5 ?
C21 C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21 C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C21 C22B H22D . . 109.5 ?
C21 C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21 C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
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
Cl1 C7 . 1.735(3) ?
S1 O1 . 1.4168(19) ?
S1 O2 . 1.4287(18) ?
S1 N1 . 1.627(2) ?
S1 C8 . 1.753(2) ?
O3 C16 . 1.364(3) ?
O3 C15 . 1.373(3) ?
O4 C11 . 1.225(3) ?
N1 C1 . 1.408(4) ?
N1 C21 . 1.461(5) ?
N2 C16 . 1.337(3) ?
N2 H2A . 0.92(3) ?
N2 H2B . 0.91(3) ?
N3 C18 . 1.139(3) ?
C1 C2A . 1.391(5) ?
C1 C6 . 1.394(5) ?
C1 C2B . 1.395(4) ?
C2A C3A . 1.380(5) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.378(5) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.381(5) ?
C4A H4A . 0.9300 ?
C5A C6 . 1.394(4) ?
C5A H5A . 0.9300 ?
C2B C3B . 1.380(5) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.377(5) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.380(5) ?
C4B H4B . 0.9300 ?
C5B C6 . 1.399(5) ?
C5B H5B . 0.9300 ?
C6 C7 . 1.488(4) ?
C7 C8 . 1.334(3) ?
C8 C9 . 1.525(3) ?
C9 C10 . 1.502(3) ?
C9 C17 . 1.512(3) ?
C9 H9 . 0.9800 ?
C10 C15 . 1.341(3) ?
C10 C11 . 1.462(3) ?
C11 C12 . 1.506(3) ?
C12 C13 . 1.538(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C20 . 1.525(4) ?
C13 C14 . 1.525(3) ?
C13 C19 . 1.528(3) ?
C14 C15 . 1.483(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C16 C17 . 1.347(3) ?
C17 C18 . 1.415(3) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 C22B . 1.533(5) ?
C21 C22A . 1.534(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C21 H21C . 0.9700 ?
C21 H21D . 0.9700 ?
C22A H22A . 0.9600 ?
C22A H22B . 0.9600 ?
C22A H22C . 0.9600 ?
C22B H22D . 0.9600 ?
C22B H22E . 0.9600 ?
C22B H22F . 0.9600 ?
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
N2 H2A O4 1_655 0.92(3) 2.03(3) 2.857(3) 150(3)
N2 H2B Cl1 1_655 0.91(3) 2.84(3) 3.583(3) 140(2)
C4B H4B N3 2_565 0.93 2.49 3.381(18) 160
C19 H19C O3 2_656 0.96 2.56 3.452(3) 155
C20 H20C O1 2_556 0.96 2.56 3.443(4) 153
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
O1 S1 N1 C1 . . . . 63.5(2) ?
O2 S1 N1 C1 . . . . -167.3(2) ?
C8 S1 N1 C1 . . . . -50.5(2) ?
O1 S1 N1 C21 . . . . -128.9(3) ?
O2 S1 N1 C21 . . . . 0.3(3) ?
C8 S1 N1 C21 . . . . 117.1(3) ?
C21 N1 C1 C2A . . . . 38.9(9) ?
S1 N1 C1 C2A . . . . -153.4(8) ?
C21 N1 C1 C6 . . . . -135.3(3) ?
S1 N1 C1 C6 . . . . 32.4(4) ?
C21 N1 C1 C2B . . . . 47.2(11) ?
S1 N1 C1 C2B . . . . -145.1(11) ?
C6 C1 C2A C3A . . . . -6.0(19) ?
N1 C1 C2A C3A . . . . -179.9(13) ?
C1 C2A C3A C4A . . . . 0(3) ?
C2A C3A C4A C5A . . . . 5(4) ?
C3A C4A C5A C6 . . . . -4(4) ?
C6 C1 C2B C3B . . . . 4(2) ?
N1 C1 C2B C3B . . . . -178.5(15) ?
C1 C2B C3B C4B . . . . -2(4) ?
C2B C3B C4B C5B . . . . -2(4) ?
C3B C4B C5B C6 . . . . 3(4) ?
C2A C1 C6 C5A . . . . 7.0(12) ?
N1 C1 C6 C5A . . . . -179.4(7) ?
C2B C1 C6 C5B . . . . -3.1(14) ?
N1 C1 C6 C5B . . . . 179.2(9) ?
C2A C1 C6 C7 . . . . -168.8(9) ?
C2B C1 C6 C7 . . . . -177.4(10) ?
N1 C1 C6 C7 . . . . 4.8(4) ?
C4A C5A C6 C1 . . . . -2.2(19) ?
C4A C5A C6 C7 . . . . 173.3(14) ?
C4B C5B C6 C1 . . . . 0(3) ?
C4B C5B C6 C7 . . . . 174.1(19) ?
C1 C6 C7 C8 . . . . -16.8(4) ?
C5A C6 C7 C8 . . . . 167.8(8) ?
C5B C6 C7 C8 . . . . 168.6(9) ?
C1 C6 C7 Cl1 . . . . 160.2(2) ?
C5A C6 C7 Cl1 . . . . -15.2(8) ?
C5B C6 C7 Cl1 . . . . -14.4(9) ?
C6 C7 C8 C9 . . . . 168.9(2) ?
Cl1 C7 C8 C9 . . . . -8.1(4) ?
C6 C7 C8 S1 . . . . -8.7(4) ?
Cl1 C7 C8 S1 . . . . 174.30(13) ?
O1 S1 C8 C7 . . . . -76.2(2) ?
O2 S1 C8 C7 . . . . 153.1(2) ?
N1 S1 C8 C7 . . . . 38.5(2) ?
O1 S1 C8 C9 . . . . 105.95(19) ?
O2 S1 C8 C9 . . . . -24.8(2) ?
N1 S1 C8 C9 . . . . -139.41(19) ?
C7 C8 C9 C10 . . . . 131.5(3) ?
S1 C8 C9 C10 . . . . -50.9(3) ?
C7 C8 C9 C17 . . . . -104.9(3) ?
S1 C8 C9 C17 . . . . 72.7(2) ?
C17 C9 C10 C15 . . . . -8.0(3) ?
C8 C9 C10 C15 . . . . 116.3(2) ?
C17 C9 C10 C11 . . . . 167.86(18) ?
C8 C9 C10 C11 . . . . -67.8(3) ?
C15 C10 C11 O4 . . . . 176.9(2) ?
C9 C10 C11 O4 . . . . 0.8(3) ?
C15 C10 C11 C12 . . . . 0.6(3) ?
C9 C10 C11 C12 . . . . -175.43(18) ?
O4 C11 C12 C13 . . . . 152.7(2) ?
C10 C11 C12 C13 . . . . -31.1(3) ?
C11 C12 C13 C20 . . . . 171.6(2) ?
C11 C12 C13 C14 . . . . 52.6(3) ?
C11 C12 C13 C19 . . . . -68.4(3) ?
C20 C13 C14 C15 . . . . -165.8(2) ?
C19 C13 C14 C15 . . . . 73.8(3) ?
C12 C13 C14 C15 . . . . -46.2(3) ?
C11 C10 C15 O3 . . . . -173.24(19) ?
C9 C10 C15 O3 . . . . 2.7(3) ?
C11 C10 C15 C14 . . . . 5.8(3) ?
C9 C10 C15 C14 . . . . -178.3(2) ?
C16 O3 C15 C10 . . . . 3.6(3) ?
C16 O3 C15 C14 . . . . -175.57(18) ?
C13 C14 C15 C10 . . . . 19.0(3) ?
C13 C14 C15 O3 . . . . -161.91(19) ?
C15 O3 C16 N2 . . . . 176.7(2) ?
C15 O3 C16 C17 . . . . -3.2(3) ?
N2 C16 C17 C18 . . . . 1.6(4) ?
O3 C16 C17 C18 . . . . -178.6(2) ?
N2 C16 C17 C9 . . . . 176.8(2) ?
O3 C16 C17 C9 . . . . -3.4(3) ?
C10 C9 C17 C16 . . . . 8.4(3) ?
C8 C9 C17 C16 . . . . -117.4(2) ?
C10 C9 C17 C18 . . . . -176.56(19) ?
C8 C9 C17 C18 . . . . 57.6(3) ?
C1 N1 C21 C22B . . . . 77.0(11) ?
S1 N1 C21 C22B . . . . -90.1(11) ?
C1 N1 C21 C22A . . . . 56.8(9) ?
S1 N1 C21 C22A . . . . -110.3(8) ?

_cod_database_fobs_code 2243759
