#------------------------------------------------------------------------------
#$Date: 2023-08-17 04:48:28 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022839.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_2022839
loop_
_publ_author_name
'Achyuta, Nagaraj'
'Kanagasabai, Somarathinam'
'Vinayagam, Pavunkumar'
'Mohanakrishnan, Arasambattu K.'
'Gautham, Namasivayam'
'Gunasekaran, Krishnasamy'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole
 chloroform 0.585-solvate
;
_journal_coeditor_code           HB8071
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007120
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C24 H17 Br3 N2 O6 S, 0.585C H Cl3'
_chemical_formula_moiety         'C24 H17 Br3 N2 O6 S, 0.585(C H Cl3)'
_chemical_formula_sum            'C24.58 H17.58 Br3 Cl1.75 N2 O6 S'
_chemical_formula_weight         771.02
_chemical_name_systematic
'3-(Bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate'
_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   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                99.448(3)
_cell_angle_beta                 110.701(3)
_cell_angle_gamma                100.696(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0987(3)
_cell_length_b                   12.2744(4)
_cell_length_c                   12.4842(5)
_cell_measurement_reflns_used    10304
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2740
_cell_measurement_theta_min      3.7730
_cell_volume                     1377.27(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, 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  0.0578
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32306
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.781
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0437
_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)+(0.0756P)²+3.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                5068
_reflns_number_total             5783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8071sup1.cif
_cod_data_source_block           I
_cod_database_code               2022839
_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   0.526
_shelx_estimated_absorpt_t_max   0.727
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
Br Br1 0.58451(5) 0.42132(3) 0.59315(4) 0.02570(13) Uani d 1 . .
Br Br2 0.73154(5) 0.14955(4) 0.79206(4) 0.02939(13) Uani d 1 . .
Br Br3 1.00762(5) 0.56830(4) 0.86622(4) 0.02920(13) Uani d 1 . .
S S1 0.68128(11) 0.12626(8) 0.41364(8) 0.0223(2) Uani d 1 . .
O O2 0.6345(3) 0.0430(2) 0.4695(3) 0.0253(6) Uani d 1 . .
O O4 0.1132(3) 0.1454(3) 0.7754(3) 0.0330(7) Uani d 1 . .
O O1 0.7479(3) 0.0973(2) 0.3329(3) 0.0262(6) Uani d 1 . .
O O3 0.1207(3) 0.0964(3) 0.5903(3) 0.0274(6) Uani d 1 . .
O O6 0.6713(3) 0.4960(3) 0.9228(3) 0.0280(6) Uani d 1 . .
O O5 0.6049(4) 0.4185(3) 1.0457(3) 0.0343(7) Uani d 1 . .
N N1 0.8057(4) 0.2367(3) 0.5219(3) 0.0218(7) Uani d 1 . .
N N2 0.5943(4) 0.4196(3) 0.9449(3) 0.0252(7) Uani d 1 . .
C C20 0.2451(5) 0.2022(4) 0.7782(4) 0.0257(8) Uani d 1 . .
C C19 0.2496(4) 0.1717(3) 0.6678(4) 0.0231(8) Uani d 1 . .
C C2 0.9429(5) 0.3497(3) 0.7066(4) 0.0229(8) Uani d 1 . .
C C9 0.5355(5) 0.1832(3) 0.3452(4) 0.0242(8) Uani d 1 . .
C C8 1.1596(5) 0.4418(4) 0.6586(4) 0.0243(8) Uani d 1 . .
H H8 1.219006 0.487579 0.736352 0.029 Uiso calc 1 . .
C C10 0.5593(5) 0.2662(4) 0.2858(4) 0.0272(8) Uani d 1 . .
H H10 0.651715 0.290181 0.281265 0.033 Uiso calc 1 . .
C C24 1.0022(5) 0.4044(4) 0.8361(4) 0.0259(8) Uani d 1 . .
H H24A 1.102550 0.395934 0.874397 0.031 Uiso calc 1 . .
H H24B 0.939908 0.364847 0.871497 0.031 Uiso calc 1 . .
C C16 0.6285(4) 0.3342(3) 0.7156(3) 0.0215(7) Uani d 1 . .
H H16 0.708992 0.384543 0.790336 0.026 Uiso calc 1 . .
C C15 0.6810(5) 0.2339(3) 0.6679(4) 0.0221(8) Uani d 1 . .
H H15 0.598316 0.182040 0.595478 0.027 Uiso calc 1 . .
C C21 0.3578(5) 0.2820(4) 0.8701(4) 0.0275(9) Uani d 1 . .
H H21 0.354011 0.304239 0.945258 0.033 Uiso calc 1 . .
C C7 1.2061(5) 0.4458(4) 0.5668(4) 0.0277(9) Uani d 1 . .
H H7 1.298673 0.494833 0.581795 0.033 Uiso calc 1 . .
C C4 0.9377(4) 0.3002(3) 0.5193(4) 0.0227(8) Uani d 1 . .
C C3 1.0226(4) 0.3683(3) 0.6332(4) 0.0228(8) Uani d 1 . .
C C17 0.4909(5) 0.2960(3) 0.7380(4) 0.0224(8) Uani d 1 . .
C C22 0.4805(5) 0.3296(3) 0.8468(4) 0.0232(8) Uani d 1 . .
C C18 0.3703(5) 0.2154(3) 0.6456(4) 0.0232(8) Uani d 1 . .
H H18 0.372040 0.191755 0.569903 0.028 Uiso calc 1 . .
C C23 0.0388(5) 0.0681(4) 0.6607(4) 0.0278(8) Uani d 1 . .
H H23A -0.062233 0.075806 0.623430 0.033 Uiso calc 1 . .
H H23B 0.032817 -0.011831 0.667024 0.033 Uiso calc 1 . .
C C6 1.1179(5) 0.3783(4) 0.4524(4) 0.0272(9) Uani d 1 . .
H H6 1.151707 0.383937 0.390962 0.033 Uiso calc 1 . .
C C1 0.8102(5) 0.2724(3) 0.6378(4) 0.0228(8) Uani d 1 . .
C C5 0.9823(5) 0.3031(4) 0.4253(4) 0.0261(8) Uani d 1 . .
H H5 0.923686 0.256456 0.347776 0.031 Uiso calc 1 . .
C C11 0.4463(6) 0.3134(4) 0.2336(4) 0.0345(10) Uani d 1 . .
H H11 0.460782 0.370752 0.193161 0.041 Uiso calc 1 . .
C C14 0.4009(5) 0.1455(4) 0.3522(4) 0.0296(9) Uani d 1 . .
H H14 0.386714 0.088451 0.393030 0.036 Uiso calc 1 . .
C C12 0.3110(6) 0.2768(4) 0.2402(5) 0.0390(11) Uani d 1 . .
H H12 0.233581 0.309611 0.204504 0.047 Uiso calc 1 . .
C C13 0.2885(6) 0.1925(4) 0.2988(5) 0.0397(11) Uani d 1 . .
H H13 0.195483 0.167228 0.302029 0.048 Uiso calc 1 . .
Cl Cl2 0.3028(5) 0.0547(3) 0.0343(3) 0.0840(13) Uani d 0.585(4) . .
Cl Cl3 0.0526(5) -0.1122(4) -0.1145(5) 0.1007(15) Uani d 0.585(4) . .
Cl Cl1 0.3205(5) -0.1710(3) -0.0639(3) 0.0828(13) Uani d 0.585(4) . .
C C1A 0.247(2) -0.0539(11) -0.0772(11) 0.079(4) Uani d 0.585(4) . .
H H1A 0.257878 -0.026390 -0.145381 0.094 Uiso calc 0.585(4) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 -4 -4 0.0229
6 -5 -1 0.0418
1 4 4 0.0355
-5 6 1 0.0303
3 -2 -7 0.0378
1 7 -3 0.0176
-3 2 7 0.0436
-2 -7 3 0.0240
2 -8 3 0.0245
0 3 -7 0.0262
0 1 7 0.0350
0 -5 7 0.0247
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
O2 S1 O1 . . 120.07(17) ?
O2 S1 N1 . . 106.78(17) ?
O2 S1 C9 . . 109.47(19) ?
O1 S1 N1 . . 105.88(17) ?
O1 S1 C9 . . 109.04(19) ?
N1 S1 C9 . . 104.44(18) ?
C20 O4 C23 . . 105.7(3) ?
C19 O3 C23 . . 105.4(3) ?
C4 N1 S1 . . 125.3(3) ?
C1 N1 S1 . . 126.2(3) ?
C1 N1 C4 . . 107.8(3) ?
O6 N2 C22 . . 118.8(3) ?
O5 N2 O6 . . 122.9(4) ?
O5 N2 C22 . . 118.2(3) ?
O4 C20 C19 . . 109.9(4) ?
C21 C20 O4 . . 128.3(4) ?
C21 C20 C19 . . 121.7(4) ?
O3 C19 C20 . . 110.1(3) ?
O3 C19 C18 . . 127.6(4) ?
C18 C19 C20 . . 122.3(4) ?
C3 C2 C24 . . 123.9(4) ?
C1 C2 C24 . . 128.1(3) ?
C1 C2 C3 . . 108.0(4) ?
C10 C9 S1 . . 118.3(3) ?
C10 C9 C14 . . 121.9(4) ?
C14 C9 S1 . . 119.8(3) ?
C7 C8 H8 . . 121.0 ?
C7 C8 C3 . . 118.1(4) ?
C3 C8 H8 . . 121.0 ?
C9 C10 H10 . . 120.6 ?
C11 C10 C9 . . 118.8(4) ?
C11 C10 H10 . . 120.6 ?
Br3 C24 H24A . . 109.3 ?
Br3 C24 H24B . . 109.3 ?
C2 C24 Br3 . . 111.4(3) ?
C2 C24 H24A . . 109.3 ?
C2 C24 H24B . . 109.3 ?
H24A C24 H24B . . 108.0 ?
Br1 C16 H16 . . 109.5 ?
C15 C16 Br1 . . 106.4(2) ?
C15 C16 H16 . . 109.5 ?
C17 C16 Br1 . . 108.4(3) ?
C17 C16 H16 . . 109.5 ?
C17 C16 C15 . . 113.4(3) ?
Br2 C15 H15 . . 108.9 ?
C16 C15 Br2 . . 106.6(3) ?
C16 C15 H15 . . 108.9 ?
C1 C15 Br2 . . 110.4(3) ?
C1 C15 C16 . . 112.9(3) ?
C1 C15 H15 . . 108.9 ?
C20 C21 H21 . . 121.9 ?
C20 C21 C22 . . 116.2(4) ?
C22 C21 H21 . . 121.9 ?
C8 C7 H7 . . 119.7 ?
C8 C7 C6 . . 120.7(4) ?
C6 C7 H7 . . 119.7 ?
C3 C4 N1 . . 107.0(3) ?
C3 C4 C5 . . 122.4(4) ?
C5 C4 N1 . . 130.5(4) ?
C8 C3 C2 . . 131.0(4) ?
C4 C3 C2 . . 108.6(4) ?
C4 C3 C8 . . 120.4(4) ?
C22 C17 C16 . . 124.1(4) ?
C22 C17 C18 . . 118.3(4) ?
C18 C17 C16 . . 117.4(3) ?
C21 C22 N2 . . 114.4(3) ?
C17 C22 N2 . . 122.5(3) ?
C17 C22 C21 . . 123.1(4) ?
C19 C18 C17 . . 118.2(4) ?
C19 C18 H18 . . 120.9 ?
C17 C18 H18 . . 120.9 ?
O4 C23 O3 . . 107.8(3) ?
O4 C23 H23A . . 110.1 ?
O4 C23 H23B . . 110.1 ?
O3 C23 H23A . . 110.1 ?
O3 C23 H23B . . 110.1 ?
H23A C23 H23B . . 108.5 ?
C7 C6 H6 . . 118.8 ?
C5 C6 C7 . . 122.3(4) ?
C5 C6 H6 . . 118.8 ?
N1 C1 C15 . . 122.1(4) ?
C2 C1 N1 . . 108.5(3) ?
C2 C1 C15 . . 129.2(4) ?
C4 C5 H5 . . 122.0 ?
C6 C5 C4 . . 116.0(4) ?
C6 C5 H5 . . 122.0 ?
C10 C11 H11 . . 120.0 ?
C10 C11 C12 . . 119.9(4) ?
C12 C11 H11 . . 120.0 ?
C9 C14 H14 . . 120.6 ?
C13 C14 C9 . . 118.8(4) ?
C13 C14 H14 . . 120.6 ?
C11 C12 H12 . . 119.8 ?
C13 C12 C11 . . 120.5(5) ?
C13 C12 H12 . . 119.8 ?
C14 C13 C12 . . 120.1(5) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
Cl2 C1A Cl3 . . 106.5(9) ?
Cl2 C1A Cl1 . . 120.0(9) ?
Cl2 C1A H1A . . 108.5 ?
Cl3 C1A H1A . . 108.5 ?
Cl1 C1A Cl3 . . 104.4(7) ?
Cl1 C1A H1A . . 108.5 ?
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
Br1 C16 . 1.978(4) ?
Br2 C15 . 1.974(4) ?
Br3 C24 . 1.971(4) ?
S1 O2 . 1.429(3) ?
S1 O1 . 1.430(3) ?
S1 N1 . 1.676(3) ?
S1 C9 . 1.754(4) ?
O4 C20 . 1.369(5) ?
O4 C23 . 1.429(6) ?
O3 C19 . 1.362(5) ?
O3 C23 . 1.443(5) ?
O6 N2 . 1.236(5) ?
O5 N2 . 1.227(5) ?
N1 C4 . 1.427(5) ?
N1 C1 . 1.423(5) ?
N2 C22 . 1.459(5) ?
C20 C19 . 1.387(6) ?
C20 C21 . 1.365(6) ?
C19 C18 . 1.376(5) ?
C2 C24 . 1.494(6) ?
C2 C3 . 1.436(5) ?
C2 C1 . 1.371(6) ?
C9 C10 . 1.389(6) ?
C9 C14 . 1.390(6) ?
C8 H8 . 0.9500 ?
C8 C7 . 1.388(6) ?
C8 C3 . 1.400(6) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.380(7) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C16 H16 . 1.0000 ?
C16 C15 . 1.542(5) ?
C16 C17 . 1.519(5) ?
C15 H15 . 1.0000 ?
C15 C1 . 1.498(5) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.415(5) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.399(6) ?
C4 C3 . 1.392(6) ?
C4 C5 . 1.401(5) ?
C17 C22 . 1.399(5) ?
C17 C18 . 1.406(6) ?
C18 H18 . 0.9500 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C6 H6 . 0.9500 ?
C6 C5 . 1.394(6) ?
C5 H5 . 0.9500 ?
C11 H11 . 0.9500 ?
C11 C12 . 1.392(7) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.378(7) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.392(7) ?
C13 H13 . 0.9500 ?
Cl2 C1A . 1.609(12) ?
Cl3 C1A . 1.815(18) ?
Cl1 C1A . 1.742(15) ?
C1A H1A . 1.0000 ?
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
C8 H8 O5 2_767 0.95 2.58 3.525(6) 170
C13 H13 Cl13 2_555 0.95 2.63 3.244(8) 123
C14 H14 O2 2_656 0.95 2.57 3.518(6) 172
C1A H1A O1 2_655 1.00 2.34 3.169(15) 140
C5 H5 O1 . 0.95 2.32 2.865(6) 116
C15 H15 O2 . 1.00 2.30 2.950(5) 122
C16 H16 O6 . 1.00 2.16 2.832(5) 123
C24 H24B Br2 . 0.99 2.83 3.572(4) 132
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
Br1 C16 C15 Br2 . . . . 178.14(17) ?
Br1 C16 C15 C1 . . . . 56.7(4) ?
Br1 C16 C17 C22 . . . . -118.0(4) ?
Br1 C16 C17 C18 . . . . 66.7(4) ?
Br2 C15 C1 N1 . . . . 119.7(4) ?
Br2 C15 C1 C2 . . . . -65.5(5) ?
S1 N1 C4 C3 . . . . -168.6(3) ?
S1 N1 C4 C5 . . . . 13.3(6) ?
S1 N1 C1 C2 . . . . 168.0(3) ?
S1 N1 C1 C15 . . . . -16.3(6) ?
S1 C9 C10 C11 . . . . -178.7(3) ?
S1 C9 C14 C13 . . . . 179.3(4) ?
O2 S1 N1 C4 . . . . 139.8(3) ?
O2 S1 N1 C1 . . . . -30.3(4) ?
O2 S1 C9 C10 . . . . 179.9(3) ?
O2 S1 C9 C14 . . . . 0.4(4) ?
O4 C20 C19 O3 . . . . 1.0(5) ?
O4 C20 C19 C18 . . . . -179.4(4) ?
O4 C20 C21 C22 . . . . -178.1(4) ?
O1 S1 N1 C4 . . . . 10.7(4) ?
O1 S1 N1 C1 . . . . -159.3(3) ?
O1 S1 C9 C10 . . . . -47.0(4) ?
O1 S1 C9 C14 . . . . 133.6(3) ?
O3 C19 C18 C17 . . . . 177.7(4) ?
O6 N2 C22 C21 . . . . -150.6(4) ?
O6 N2 C22 C17 . . . . 27.7(6) ?
O5 N2 C22 C21 . . . . 26.3(5) ?
O5 N2 C22 C17 . . . . -155.4(4) ?
N1 S1 C9 C10 . . . . 65.9(4) ?
N1 S1 C9 C14 . . . . -113.6(3) ?
N1 C4 C3 C2 . . . . -1.4(4) ?
N1 C4 C3 C8 . . . . -179.5(4) ?
N1 C4 C5 C6 . . . . 178.0(4) ?
C20 O4 C23 O3 . . . . -10.0(4) ?
C20 C19 C18 C17 . . . . -1.8(6) ?
C20 C21 C22 N2 . . . . 176.4(4) ?
C20 C21 C22 C17 . . . . -1.9(6) ?
C19 O3 C23 O4 . . . . 10.5(4) ?
C19 C20 C21 C22 . . . . -1.5(6) ?
C9 S1 N1 C4 . . . . -104.3(3) ?
C9 S1 N1 C1 . . . . 85.7(4) ?
C9 C10 C11 C12 . . . . -0.5(7) ?
C9 C14 C13 C12 . . . . -0.6(7) ?
C8 C7 C6 C5 . . . . -1.3(7) ?
C10 C9 C14 C13 . . . . -0.2(7) ?
C10 C11 C12 C13 . . . . -0.3(8) ?
C24 C2 C3 C8 . . . . -4.9(7) ?
C24 C2 C3 C4 . . . . 177.2(4) ?
C24 C2 C1 N1 . . . . -175.3(4) ?
C24 C2 C1 C15 . . . . 9.4(7) ?
C16 C15 C1 N1 . . . . -121.0(4) ?
C16 C15 C1 C2 . . . . 53.7(6) ?
C16 C17 C22 N2 . . . . 10.0(6) ?
C16 C17 C22 C21 . . . . -171.8(4) ?
C16 C17 C18 C19 . . . . 174.1(4) ?
C15 C16 C17 C22 . . . . 124.1(4) ?
C15 C16 C17 C18 . . . . -51.3(5) ?
C21 C20 C19 O3 . . . . -176.2(4) ?
C21 C20 C19 C18 . . . . 3.4(7) ?
C7 C8 C3 C2 . . . . -176.6(4) ?
C7 C8 C3 C4 . . . . 1.1(6) ?
C7 C6 C5 C4 . . . . 1.1(6) ?
C4 N1 C1 C2 . . . . -3.5(4) ?
C4 N1 C1 C15 . . . . 172.2(4) ?
C3 C2 C24 Br3 . . . . 73.2(5) ?
C3 C2 C1 N1 . . . . 2.6(5) ?
C3 C2 C1 C15 . . . . -172.7(4) ?
C3 C8 C7 C6 . . . . 0.1(6) ?
C3 C4 C5 C6 . . . . 0.1(6) ?
C17 C16 C15 Br2 . . . . -62.8(4) ?
C17 C16 C15 C1 . . . . 175.8(3) ?
C22 C17 C18 C19 . . . . -1.5(6) ?
C18 C17 C22 N2 . . . . -174.7(4) ?
C18 C17 C22 C21 . . . . 3.5(6) ?
C23 O4 C20 C19 . . . . 5.7(5) ?
C23 O4 C20 C21 . . . . -177.4(4) ?
C23 O3 C19 C20 . . . . -7.1(4) ?
C23 O3 C19 C18 . . . . 173.3(4) ?
C1 N1 C4 C3 . . . . 2.9(4) ?
C1 N1 C4 C5 . . . . -175.1(4) ?
C1 C2 C24 Br3 . . . . -109.2(4) ?
C1 C2 C3 C8 . . . . 177.1(4) ?
C1 C2 C3 C4 . . . . -0.8(5) ?
C5 C4 C3 C2 . . . . 176.9(4) ?
C5 C4 C3 C8 . . . . -1.3(6) ?
C11 C12 C13 C14 . . . . 0.9(8) ?
C14 C9 C10 C11 . . . . 0.8(6) ?

_cod_database_fobs_code 2022839
