#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/14/2011423.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_2011423
loop_
_publ_author_name
'Park, Kyung-Lae'
'Moon, Byoung-Gi'
'Jung, Sang-Hun'
'Kim, Jin-Gyu'
'Suh, Il-Hwan'
_publ_section_title
;
 Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone
 hydrochloride salt
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1247
_journal_page_last               1250
_journal_paper_doi               10.1107/S0108270100009495
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_moiety         'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_sum            'C48 H45 Cl N8 O8 S2'
_chemical_formula_weight         961.49
_chemical_melting_point          489
_chemical_name_common            'DSI(Diaryl Sulfonyl Imidazolone)'
_chemical_name_systematic
;
[(S)-(+)-4-Phenyl-1-[1-(4-aminobenzoyl)indoline-5-sulfonyl]-4,5-dihydro-
2-imidazolone] 0.5-hydrochloride
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.622(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.945(3)
_cell_length_b                   6.5473(9)
_cell_length_c                   27.526(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.21
_cell_measurement_theta_min      11.42
_cell_volume                     4621.9(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Johnson et al., 1998)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX (Farrugia, 1998)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8420
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .237
_exptl_absorpt_correction_T_max  .926
_exptl_absorpt_correction_T_min  .905
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .33
_refine_diff_density_max         .28
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0486P)²+1.0617P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                5916
_reflns_number_total             8252
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2011423
_cod_database_fobs_code          2011423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1A .71416(3) .77234(14) -.58890(4) .0438(2) Uani d . 1 . . S
N1A .50142(12) .8717(5) -.28874(13) .0580(9) Uani d . 1 . . N
H1A .4688 .8287 -.3005 .087 Uiso calc R 1 . . H
H1B .5033 1.0046 -.2813 .087 Uiso calc R 1 . . H
H1C .5225 .8036 -.2585 .087 Uiso calc R 1 . . H
N2A .59478(11) .8413(4) -.46512(12) .0472(8) Uani d . 1 . . N
N3A .60953(12) .4745(6) -.70211(15) .0738(11) Uani d . 1 . . N
H3A .5770 .4548 -.7237 .089 Uiso calc R 1 . . H
N4A .68106(11) .6194(4) -.64197(12) .0420(7) Uani d . 1 . . N
O5A .71481(10) .9710(4) -.60969(10) .0555(7) Uani d . 1 . . O
O6A .76194(9) .6676(4) -.55732(10) .0548(7) Uani d . 1 . . O
O7A .60350(10) .8045(4) -.67748(10) .0629(7) Uani d . 1 . . O
O8A .57497(12) .5143(4) -.45563(11) .0608(8) Uani d . 1 . . O
C11A .51750(14) .8355(6) -.33163(14) .0465(9) Uani d . 1 . . C
C12A .49431(15) .6838(6) -.36947(15) .0530(10) Uani d . 1 . . C
H12A .4669 .6088 -.3698 .064 Uiso calc R 1 . . H
C13A .51225(15) .6434(6) -.40746(15) .0538(10) Uani d . 1 . . C
H13A .4975 .5378 -.4326 .065 Uiso calc R 1 . . H
C14A .55214(13) .7604(6) -.40788(14) .0445(9) Uani d . 1 . . C
C15A .57369(15) .9152(6) -.37009(15) .0570(11) Uani d . 1 . . C
H15A .6002 .9951 -.3703 .068 Uiso calc R 1 . . H
C16A .55648(14) .9529(7) -.33199(16) .0578(11) Uani d . 1 . . C
H16A .5712 1.0577 -.3066 .069 Uiso calc R 1 . . H
C17A .57400(15) .6952(6) -.44544(15) .0460(9) Uani d . 1 . . C
C18A .58062(16) 1.0619(5) -.47330(16) .0517(10) Uani d . 1 . . C
H18A .6056 1.1433 -.4431 .062 Uiso calc R 1 . . H
H18B .5461 1.0842 -.4767 .062 Uiso calc R 1 . . H
C19A .58203(16) 1.1137(6) -.52681(16) .0551(10) Uani d . 1 . . C
H19A .5477 1.1014 -.5581 .066 Uiso calc R 1 . . H
H19B .5952 1.2506 -.5258 .066 Uiso calc R 1 . . H
C20A .61900(14) .9545(6) -.52841(14) .0452(9) Uani d . 1 . . C
C21A .62372(13) .7964(6) -.49347(13) .0424(8) Uani d . 1 . . C
C22A .65545(15) .6296(6) -.48706(15) .0523(10) Uani d . 1 . . C
H22A .6582 .5237 -.4634 .063 Uiso calc R 1 . . H
C23A .68294(15) .6244(6) -.51676(14) .0511(10) Uani d . 1 . . C
H23A .7046 .5142 -.5131 .061 Uiso calc R 1 . . H
C24A .67829(13) .7829(6) -.55182(13) .0449(8) Uani d . 1 . . C
C25A .64627(14) .9509(6) -.55836(14) .0457(9) Uani d . 1 . . C
H25A .6434 1.0570 -.5821 .055 Uiso calc R 1 . . H
C26A .62749(15) .6473(6) -.67577(16) .0502(10) Uani d . 1 . . C
C27A .69450(14) .4040(5) -.63966(16) .0526(10) Uani d . 1 . . C
H27A .6964 .3392 -.6071 .063 Uiso calc R 1 . . H
H27B .7275 .3857 -.6403 .063 Uiso calc R 1 . . H
C28A .64877(13) .3192(6) -.69205(16) .0518(10) Uani d . 1 . . C
H28A .6373 .1885 -.6840 .062 Uiso calc R 1 . . H
C29A .66129(13) .2927(7) -.73938(15) .0514(9) Uani d . 1 . . C
C30A .68585(16) .1178(7) -.74233(18) .0645(12) Uani d . 1 . . C
H30A .6930 .0163 -.7162 .077 Uiso calc R 1 . . H
C31A .70015(18) .0884(9) -.78298(19) .0805(15) Uani d . 1 . . C
H31A .7170 -.0312 -.7840 .097 Uiso calc R 1 . . H
C32A .68948(18) .2360(11) -.8219(2) .0846(18) Uani d . 1 . . C
H32A .6995 .2187 -.8492 .102 Uiso calc R 1 . . H
C33A .6643(2) .4070(10) -.8202(2) .0899(17) Uani d . 1 . . C
H33A .6564 .5064 -.8471 .108 Uiso calc R 1 . . H
C34A .64993(16) .4374(8) -.77901(19) .0720(13) Uani d . 1 . . C
H34A .6326 .5562 -.7785 .086 Uiso calc R 1 . . H
S1B .27780(3) .78296(14) .09839(4) .0432(2) Uani d . 1 . . S
N1B .51914(14) .9075(7) -.17240(14) .0867(14) Uani d . 1 . . N
H1D .5437 .8304 -.1712 .104 Uiso calc R 1 . . H
H1E .5106 1.0163 -.1922 .104 Uiso calc R 1 . . H
N2B .39633(12) .8567(4) -.02600(13) .0492(8) Uani d . 1 . . N
N3B .38135(11) .4796(5) .21321(14) .0633(10) Uani d . 1 . . N
H3B .4135 .4599 .2363 .076 Uiso calc R 1 . . H
N4B .31097(11) .6267(4) .15125(11) .0429(7) Uani d . 1 . . N
O5B .27804(10) .9806(4) .12061(10) .0555(7) Uani d . 1 . . O
O6B .22975(9) .6784(4) .06720(10) .0531(7) Uani d . 1 . . O
O7B .38956(9) .8088(4) .19059(10) .0581(7) Uani d . 1 . . O
O8B .40642(12) .5272(4) -.04358(12) .0703(9) Uani d . 1 . . O
C11B .49322(16) .8564(7) -.14248(16) .0632(12) Uani d . 1 . . C
C12B .50564(17) .6849(7) -.11064(17) .0661(12) Uani d . 1 . . C
H12B .5316 .5982 -.1094 .079 Uiso calc R 1 . . H
C13B .47998(16) .6379(6) -.07999(16) .0589(11) Uani d . 1 . . C
H13B .4880 .5179 -.0596 .071 Uiso calc R 1 . . H
C14B .44237(14) .7695(7) -.07970(14) .0519(9) Uani d . 1 . . C
C15B .42967(16) .9417(7) -.11270(16) .0661(12) Uani d . 1 . . C
H15B .4039 1.0295 -.1138 .079 Uiso calc R 1 . . H
C16B .45433(16) .9856(7) -.14383(17) .0706(13) Uani d . 1 . . C
H16B .4450 1.1016 -.1658 .085 Uiso calc R 1 . . H
C17B .41399(16) .7076(6) -.04886(15) .0510(10) Uani d . 1 . . C
C18B .4179(2) 1.0650(6) -.0121(2) .0761(15) Uani d . 1 . . C
H18C .4012 1.1549 -.0435 .091 Uiso calc R 1 . . H
H18D .4552 1.0641 -.0001 .091 Uiso calc R 1 . . H
C19B .40656(16) 1.1352(6) .03474(16) .0587(11) Uani d . 1 . . C
H19C .4384 1.1436 .0691 .070 Uiso calc R 1 . . H
H19D .3895 1.2674 .0267 .070 Uiso calc R 1 . . H
C20B .37116(14) .9728(6) .03713(14) .0465(9) Uani d . 1 . . C
C21B .36650(13) .8148(6) .00109(14) .0435(9) Uani d . 1 . . C
C22B .33412(14) .6482(6) -.00618(15) .0525(10) Uani d . 1 . . C
H22B .3306 .5445 -.0307 .063 Uiso calc R 1 . . H
C23B .30709(14) .6415(6) .02440(14) .0473(9) Uani d . 1 . . C
H23B .2851 .5321 .0202 .057 Uiso calc R 1 . . H
C24B .31261(13) .7956(6) .06085(13) .0437(8) Uani d . 1 . . C
C25B .34481(14) .9622(6) .06754(14) .0479(9) Uani d . 1 . . C
H25B .3484 1.0652 .0923 .058 Uiso calc R 1 . . H
C26B .36438(14) .6526(6) .18626(15) .0456(9) Uani d . 1 . . C
C27B .29620(14) .4132(5) .14870(15) .0493(10) Uani d . 1 . . C
H27C .2938 .3476 .1160 .059 Uiso calc R 1 . . H
H27D .2632 .3987 .1495 .059 Uiso calc R 1 . . H
C28B .34152(13) .3249(6) .20097(15) .0500(9) Uani d . 1 . . C
H28B .3531 .1957 .1922 .060 Uiso calc R 1 . . H
C29B .32817(12) .2918(6) .24743(14) .0470(9) Uani d . 1 . . C
C30B .30355(15) .1123(7) .24913(17) .0582(11) Uani d . 1 . . C
H30B .2967 .0131 .2225 .070 Uiso calc R 1 . . H
C31B .28897(16) .0780(8) .28944(19) .0738(14) Uani d . 1 . . C
H31B .2722 -.0429 .2898 .089 Uiso calc R 1 . . H
C32B .29920(18) .2221(10) .3290(2) .0799(17) Uani d . 1 . . C
H32B .2891 .2002 .3561 .096 Uiso calc R 1 . . H
C33B .32398(19) .3970(10) .32865(19) .0887(17) Uani d . 1 . . C
H33B .3313 .4941 .3559 .106 Uiso calc R 1 . . H
C34B .33852(17) .4323(8) .28775(18) .0715(13) Uani d . 1 . . C
H34B .3555 .5531 .2879 .086 Uiso calc R 1 . . H
Cl1 .49530(4) .32892(18) .25666(6) .0866(4) Uani d . 1 . . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .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
_geom_angle_publ_flag
O6A S1A O5A 119.69(17) ?
O6A S1A N4A 104.36(15) ?
O5A S1A N4A 107.86(16) ?
O6A S1A C24A 109.38(16) ?
O5A S1A C24A 108.54(17) ?
N4A S1A C24A 106.17(16) ?
C11A N1A H1A 109.5 ?
C11A N1A H1B 109.5 ?
H1A N1A H1B 109.5 ?
C11A N1A H1C 109.5 ?
H1A N1A H1C 109.5 ?
H1B N1A H1C 109.5 ?
C17A N2A C21A 123.7(3) ?
C17A N2A C18A 126.7(3) ?
C21A N2A C18A 108.0(3) ?
C26A N3A C28A 115.1(3) ?
C26A N3A H3A 122.5 ?
C28A N3A H3A 122.5 ?
C26A N4A C27A 110.2(3) ?
C26A N4A S1A 121.0(2) ?
C27A N4A S1A 120.8(2) ?
C12A C11A C16A 121.1(3) ?
C12A C11A N1A 120.0(3) ?
C16A C11A N1A 118.8(3) ?
C11A C12A C13A 119.2(4) ?
C11A C12A H12A 120.4 ?
C13A C12A H12A 120.4 ?
C14A C13A C12A 120.1(4) ?
C14A C13A H13A 119.9 ?
C12A C13A H13A 119.9 ?
C15A C14A C13A 119.1(3) ?
C15A C14A C17A 122.8(3) ?
C13A C14A C17A 117.7(3) ?
C16A C15A C14A 120.7(4) ?
C16A C15A H15A 119.7 ?
C14A C15A H15A 119.7 ?
C11A C16A C15A 119.7(4) ?
C11A C16A H16A 120.2 ?
C15A C16A H16A 120.2 ?
O8A C17A N2A 121.8(3) ?
O8A C17A C14A 119.7(4) ?
N2A C17A C14A 118.5(3) ?
N2A C18A C19A 103.4(3) yes
N2A C18A H18A 111.1 ?
C19A C18A H18A 111.1 ?
N2A C18A H18B 111.1 ?
C19A C18A H18B 111.1 ?
H18A C18A H18B 109.0 ?
C20A C19A C18A 102.2(3) ?
C20A C19A H19A 111.3 ?
C18A C19A H19A 111.3 ?
C20A C19A H19B 111.3 ?
C18A C19A H19B 111.3 ?
H19A C19A H19B 109.2 ?
C21A C20A C25A 120.4(3) ?
C21A C20A C19A 109.9(3) ?
C25A C20A C19A 129.7(3) ?
C20A C21A C22A 121.8(3) ?
C20A C21A N2A 109.7(3) ?
C22A C21A N2A 128.4(3) ?
C23A C22A C21A 118.3(3) ?
C23A C22A H22A 120.8 ?
C21A C22A H22A 120.8 ?
C22A C23A C24A 120.0(4) ?
C22A C23A H23A 120.0 ?
C24A C23A H23A 120.0 ?
C23A C24A C25A 121.8(3) ?
C23A C24A S1A 118.9(3) ?
C25A C24A S1A 119.4(3) ?
C20A C25A C24A 117.7(3) ?
C20A C25A H25A 121.1 ?
C24A C25A H25A 121.1 ?
O7A C26A N3A 128.9(4) ?
O7A C26A N4A 124.4(4) ?
N3A C26A N4A 106.7(3) ?
N4A C27A C28A 102.2(3) ?
N4A C27A H27A 111.3 ?
C28A C27A H27A 111.3 ?
N4A C27A H27B 111.3 ?
C28A C27A H27B 111.3 ?
H27A C27A H27B 109.2 ?
N3A C28A C29A 113.2(3) ?
N3A C28A C27A 100.5(3) ?
C29A C28A C27A 113.7(3) ?
N3A C28A H28A 109.7 ?
C29A C28A H28A 109.7 ?
C27A C28A H28A 109.7 ?
C34A C29A C30A 118.2(4) ?
C34A C29A C28A 122.9(4) ?
C30A C29A C28A 118.9(4) ?
C29A C30A C31A 121.7(5) ?
C29A C30A H30A 119.1 ?
C31A C30A H30A 119.1 ?
C32A C31A C30A 119.6(5) ?
C32A C31A H31A 120.2 ?
C30A C31A H31A 120.2 ?
C33A C32A C31A 119.4(5) ?
C33A C32A H32A 120.3 ?
C31A C32A H32A 120.3 ?
C32A C33A C34A 121.1(5) ?
C32A C33A H33A 119.5 ?
C34A C33A H33A 119.5 ?
C29A C34A C33A 120.0(5) ?
C29A C34A H34A 120.0 ?
C33A C34A H34A 120.0 ?
O6B S1B O5B 120.15(16) ?
O6B S1B N4B 103.69(15) ?
O5B S1B N4B 107.15(15) ?
O6B S1B C24B 109.59(16) ?
O5B S1B C24B 108.67(17) ?
N4B S1B C24B 106.74(16) ?
C11B N1B H1D 120.0 ?
C11B N1B H1E 120.0 ?
H1D N1B H1E 120.0 ?
C17B N2B C21B 123.5(3) ?
C17B N2B C18B 124.8(3) ?
C21B N2B C18B 109.5(3) ?
C26B N3B C28B 114.9(3) ?
C26B N3B H3B 122.6 ?
C28B N3B H3B 122.6 ?
C26B N4B C27B 110.8(3) ?
C26B N4B S1B 122.0(2) ?
C27B N4B S1B 120.6(2) ?
C12B C11B N1B 121.7(4) ?
C12B C11B C16B 119.0(4) ?
N1B C11B C16B 119.3(4) ?
C11B C12B C13B 121.0(4) ?
C11B C12B H12B 119.5 ?
C13B C12B H12B 119.5 ?
C14B C13B C12B 120.3(4) ?
C14B C13B H13B 119.8 ?
C12B C13B H13B 119.8 ?
C15B C14B C13B 118.1(4) ?
C15B C14B C17B 123.2(4) ?
C13B C14B C17B 118.4(4) ?
C16B C15B C14B 121.4(4) ?
C16B C15B H15B 119.3 ?
C14B C15B H15B 119.3 ?
C15B C16B C11B 120.1(4) ?
C15B C16B H16B 119.9 ?
C11B C16B H16B 119.9 ?
O8B C17B N2B 120.3(4) ?
O8B C17B C14B 120.6(4) ?
N2B C17B C14B 119.1(3) ?
N2B C18B C19B 105.3(3) yes
N2B C18B H18C 110.7 ?
C19B C18B H18C 110.7 ?
N2B C18B H18D 110.7 ?
C19B C18B H18D 110.7 ?
H18C C18B H18D 108.8 ?
C20B C19B C18B 103.9(3) ?
C20B C19B H19C 111.0 ?
C18B C19B H19C 111.0 ?
C20B C19B H19D 111.0 ?
C18B C19B H19D 111.0 ?
H19C C19B H19D 109.0 ?
C25B C20B C21B 119.9(3) ?
C25B C20B C19B 130.4(4) ?
C21B C20B C19B 109.7(3) ?
C22B C21B C20B 121.3(3) ?
C22B C21B N2B 128.0(3) ?
C20B C21B N2B 110.6(3) ?
C23B C22B C21B 117.9(3) ?
C23B C22B H22B 121.0 ?
C21B C22B H22B 121.0 ?
C24B C23B C22B 120.7(3) ?
C24B C23B H23B 119.7 ?
C22B C23B H23B 119.7 ?
C23B C24B C25B 121.0(3) ?
C23B C24B S1B 119.4(3) ?
C25B C24B S1B 119.6(3) ?
C20B C25B C24B 119.2(3) ?
C20B C25B H25B 120.4 ?
C24B C25B H25B 120.4 ?
O7B C26B N3B 127.7(4) ?
O7B C26B N4B 125.6(3) ?
N3B C26B N4B 106.7(3) ?
N4B C27B C28B 102.2(3) ?
N4B C27B H27C 111.3 ?
C28B C27B H27C 111.3 ?
N4B C27B H27D 111.3 ?
C28B C27B H27D 111.3 ?
H27C C27B H27D 109.2 ?
N3B C28B C29B 113.0(3) ?
N3B C28B C27B 101.3(3) ?
C29B C28B C27B 113.7(3) ?
N3B C28B H28B 109.5 ?
C29B C28B H28B 109.5 ?
C27B C28B H28B 109.5 ?
C34B C29B C30B 117.8(4) ?
C34B C29B C28B 123.0(4) ?
C30B C29B C28B 119.1(4) ?
C31B C30B C29B 121.4(4) ?
C31B C30B H30B 119.3 ?
C29B C30B H30B 119.3 ?
C32B C31B C30B 119.7(5) ?
C32B C31B H31B 120.2 ?
C30B C31B H31B 120.2 ?
C33B C32B C31B 120.0(5) ?
C33B C32B H32B 120.0 ?
C31B C32B H32B 120.0 ?
C32B C33B C34B 120.4(5) ?
C32B C33B H33B 119.8 ?
C34B C33B H33B 119.8 ?
C29B C34B C33B 120.7(5) ?
C29B C34B H34B 119.6 ?
C33B C34B H34B 119.6 ?
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
S1A O6A . 1.423(3) ?
S1A O5A . 1.424(3) ?
S1A N4A . 1.660(3) yes
S1A C24A . 1.763(3) yes
N1A C11A . 1.475(4) yes
N1A H1A . .8900 ?
N1A H1B . .8900 ?
N1A H1C . .8900 ?
N2A C17A . 1.368(5) yes
N2A C21A . 1.416(4) ?
N2A C18A . 1.490(4) ?
N3A C26A . 1.314(5) yes
N3A C28A . 1.452(5) yes
N3A H3A . .8600 ?
N4A C26A . 1.402(4) yes
N4A C27A . 1.457(4) yes
O7A C26A . 1.230(4) yes
O8A C17A . 1.221(4) yes
C11A C12A . 1.368(5) ?
C11A C16A . 1.369(5) ?
C12A C13A . 1.392(5) ?
C12A H12A . .9300 ?
C13A C14A . 1.390(5) ?
C13A H13A . .9300 ?
C14A C15A . 1.377(5) ?
C14A C17A . 1.503(5) yes
C15A C16A . 1.376(5) ?
C15A H15A . .9300 ?
C16A H16A . .9300 ?
C18A C19A . 1.530(5) ?
C18A H18A . .9700 ?
C18A H18B . .9700 ?
C19A C20A . 1.509(5) ?
C19A H19A . .9700 ?
C19A H19B . .9700 ?
C20A C21A . 1.376(5) ?
C20A C25A . 1.381(5) ?
C21A C22A . 1.385(5) ?
C22A C23A . 1.380(5) ?
C22A H22A . .9300 ?
C23A C24A . 1.380(5) ?
C23A H23A . .9300 ?
C24A C25A . 1.396(5) ?
C25A H25A . .9300 ?
C27A C28A . 1.539(5) ?
C27A H27A . .9700 ?
C27A H27B . .9700 ?
C28A C29A . 1.515(5) ?
C28A H28A . .9800 ?
C29A C34A . 1.365(6) ?
C29A C30A . 1.370(6) ?
C30A C31A . 1.375(6) ?
C30A H30A . .9300 ?
C31A C32A . 1.367(7) ?
C31A H31A . .9300 ?
C32A C33A . 1.348(7) ?
C32A H32A . .9300 ?
C33A C34A . 1.392(7) ?
C33A H33A . .9300 ?
C34A H34A . .9300 ?
S1B O6B . 1.426(3) ?
S1B O5B . 1.430(3) ?
S1B N4B . 1.670(3) yes
S1B C24B . 1.748(3) yes
N1B C11B . 1.388(5) yes
N1B H1D . .8600 ?
N1B H1E . .8600 ?
N2B C17B . 1.382(5) yes
N2B C21B . 1.405(4) ?
N2B C18B . 1.475(5) ?
N3B C26B . 1.318(5) yes
N3B C28B . 1.452(4) yes
N3B H3B . .8600 ?
N4B C26B . 1.402(4) yes
N4B C27B . 1.454(4) yes
O7B C26B . 1.229(4) yes
O8B C17B . 1.222(4) yes
C11B C12B . 1.366(6) ?
C11B C16B . 1.394(6) ?
C12B C13B . 1.392(6) ?
C12B H12B . .9300 ?
C13B C14B . 1.391(5) ?
C13B H13B . .9300 ?
C14B C15B . 1.387(5) ?
C14B C17B . 1.485(5) yes
C15B C16B . 1.376(5) ?
C15B H15B . .9300 ?
C16B H16B . .9300 ?
C18B C19B . 1.540(6) ?
C18B H18C . .9700 ?
C18B H18D . .9700 ?
C19B C20B . 1.499(5) ?
C19B H19C . .9700 ?
C19B H19D . .9700 ?
C20B C25B . 1.371(5) ?
C20B C21B . 1.396(5) ?
C21B C22B . 1.391(5) ?
C22B C23B . 1.391(5) ?
C22B H22B . .9300 ?
C23B C24B . 1.379(5) ?
C23B H23B . .9300 ?
C24B C25B . 1.391(5) ?
C25B H25B . .9300 ?
C27B C28B . 1.541(5) ?
C27B H27C . .9700 ?
C27B H27D . .9700 ?
C28B C29B . 1.513(5) ?
C28B H28B . .9800 ?
C29B C34B . 1.364(6) ?
C29B C30B . 1.386(6) ?
C30B C31B . 1.376(5) ?
C30B H30B . .9300 ?
C31B C32B . 1.365(7) ?
C31B H31B . .9300 ?
C32B C33B . 1.353(7) ?
C32B H32B . .9300 ?
C33B C34B . 1.392(6) ?
C33B H33B . .9300 ?
C34B H34B . .9300 ?
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
N1A H1A O7A 2_654 .89 1.90 2.768(4) 166 yes
N1A H1B Cl1 2_665 .89 2.22 3.110(4) 174 yes
N1A H1C O7B 2_655 .89 2.36 3.086(4) 139 yes
N1A H1C N1B . .89 2.51 3.008(4) 116 yes
N1B H1D O7B 2_655 .86 2.23 2.980(4) 145 yes
N1B H1E Cl1 2_665 .86 2.66 3.502(4) 166 yes
N3A H3A Cl1 1_554 .86 2.32 3.106(3) 153 yes
N3B H3B Cl1 . .86 2.33 3.103(3) 150 yes
C18A H18A O8A 1_565 .97 2.55 3.018(4) 109 yes
C19A H19B O8A 1_565 .97 2.85 3.336(5) 112 yes
C27A H27A O5A 1_545 .97 2.48 2.935(4) 109 yes
C28A H28A O5A 1_545 .98 2.64 3.158(5) 113 yes
C18B H18C O8B 1_565 .97 2.44 3.123(5) 127 yes
C19B H19D O8B 1_565 .97 2.78 3.351(5) 118 yes
C27B H27C O5B 1_545 .97 2.46 2.919(4) 109 yes
C28B H28B O5B 1_545 .98 2.57 3.095(5) 113 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
_geom_torsion_publ_flag
O6A S1A N4A C26A 165.3(3) ?
O5A S1A N4A C26A -66.4(3) ?
C24A S1A N4A C26A 49.8(3) ?
O6A S1A N4A C27A 19.5(3) ?
O5A S1A N4A C27A 147.8(3) ?
C24A S1A N4A C27A -96.1(3) ?
C16A C11A C12A C13A 2.7(6) ?
N1A C11A C12A C13A -176.0(3) ?
C11A C12A C13A C14A -2.0(6) ?
C12A C13A C14A C15A .4(6) ?
C12A C13A C14A C17A 173.3(3) ?
C13A C14A C15A C16A .6(6) ?
C17A C14A C15A C16A -171.9(4) ?
C12A C11A C16A C15A -1.7(6) ?
N1A C11A C16A C15A 177.0(4) ?
C14A C15A C16A C11A .0(6) ?
C21A N2A C17A O8A -7.0(6) yes
C18A N2A C17A O8A 156.6(4) ?
C18A N2A C17A C14A -26.8(5) yes
C21A N2A C17A C14A 169.7(3) yes
C15A C14A C17A O8A 141.2(4) ?
C13A C14A C17A O8A -31.4(5) yes
C15A C14A C17A N2A -35.6(5) ?
C13A C14A C17A N2A 151.9(3) ?
C17A N2A C18A C19A -141.4(4) yes
C21A N2A C18A C19A 24.3(4) yes
N2A C18A C19A C20A -24.8(4) yes
C18A C19A C20A C21A 18.2(4) yes
C18A C19A C20A C25A -161.6(4) yes
C25A C20A C21A C22A -.1(6) ?
C19A C20A C21A C22A -180.0(3) ?
C25A C20A C21A N2A 176.3(3) ?
C19A C20A C21A N2A -3.5(4) ?
C17A N2A C21A C20A 152.7(3) ?
C18A N2A C21A C20A -13.5(4) yes
C17A N2A C21A C22A -31.1(6) ?
C18A N2A C21A C22A 162.7(4) yes
C20A C21A C22A C23A .2(6) ?
N2A C21A C22A C23A -175.6(3) ?
C21A C22A C23A C24A -.1(6) ?
C22A C23A C24A C25A .1(6) ?
C22A C23A C24A S1A 179.7(3) ?
O6A S1A C24A C23A -31.9(4) ?
O5A S1A C24A C23A -164.1(3) ?
N4A S1A C24A C23A 80.2(3) ?
O6A S1A C24A C25A 147.8(3) ?
O5A S1A C24A C25A 15.6(3) ?
N4A S1A C24A C25A -100.2(3) ?
C21A C20A C25A C24A .0(5) ?
C19A C20A C25A C24A 179.8(4) ?
C23A C24A C25A C20A .0(5) ?
S1A C24A C25A C20A -179.6(3) ?
C28A N3A C26A O7A 178.3(4) ?
C28A N3A C26A N4A -4.0(5) ?
C27A N4A C26A O7A 166.0(4) ?
S1A N4A C26A O7A 16.9(5) ?
C27A N4A C26A N3A -11.9(4) ?
S1A N4A C26A N3A -161.0(3) ?
C26A N4A C27A C28A 21.3(4) ?
S1A N4A C27A C28A 170.5(2) ?
C26A N3A C28A C29A -105.0(4) ?
C26A N3A C28A C27A 16.7(5) ?
N4A C27A C28A N3A -21.4(4) ?
N4A C27A C28A C29A 99.9(4) ?
N3A C28A C29A C34A 19.1(5) ?
C27A C28A C29A C34A -94.8(4) ?
N3A C28A C29A C30A -162.0(3) ?
C27A C28A C29A C30A 84.1(4) ?
C34A C29A C30A C31A 1.7(6) ?
C28A C29A C30A C31A -177.3(4) ?
C29A C30A C31A C32A -.4(7) ?
C30A C31A C32A C33A -1.1(8) ?
C31A C32A C33A C34A 1.3(8) ?
C30A C29A C34A C33A -1.4(6) ?
C28A C29A C34A C33A 177.5(4) ?
C32A C33A C34A C29A .0(7) ?
O6B S1B N4B C26B 167.1(3) ?
O5B S1B N4B C26B -64.8(3) ?
C24B S1B N4B C26B 51.4(3) ?
O6B S1B N4B C27B 18.2(3) ?
O5B S1B N4B C27B 146.2(3) ?
C24B S1B N4B C27B -97.5(3) ?
N1B C11B C12B C13B 178.7(4) ?
C16B C11B C12B C13B .2(7) ?
C11B C12B C13B C14B -2.4(6) ?
C12B C13B C14B C15B 3.1(6) ?
C12B C13B C14B C17B 176.7(4) ?
C13B C14B C15B C16B -1.8(6) ?
C17B C14B C15B C16B -175.1(4) ?
C14B C15B C16B C11B -.3(7) ?
C12B C11B C16B C15B 1.1(7) ?
N1B C11B C16B C15B -177.4(4) ?
C21B N2B C17B O8B -4.1(6) yes
C18B N2B C17B O8B 157.0(4) ?
C18B N2B C17B C14B -22.9(6) yes
C21B N2B C17B C14B 176.1(3) yes
C15B C14B C17B O8B 143.3(4) ?
C13B C14B C17B O8B -30.0(6) yes
C15B C14B C17B N2B -36.9(6) ?
C13B C14B C17B N2B 149.8(4) ?
C17B N2B C18B C19B -153.4(3) yes
C21B N2B C18B C19B 9.8(4) yes
N2B C18B C19B C20B -9.3(4) yes
C18B C19B C20B C21B 5.9(4) yes
C18B C19B C20B C25B -173.7(4) yes
C25B C20B C21B C22B 2.2(5) ?
C19B C20B C21B C22B -177.5(3) ?
C25B C20B C21B N2B 179.7(3) ?
C19B C20B C21B N2B .1(4) ?
C17B N2B C21B C22B -25.6(5) ?
C17B N2B C21B C20B 157.1(3) ?
C18B N2B C21B C20B -6.4(4) yes
C18B N2B C21B C22B 170.9(4) yes
C20B C21B C22B C23B -1.2(5) ?
N2B C21B C22B C23B -178.2(3) ?
C21B C22B C23B C24B -.2(5) ?
C22B C23B C24B C25B .7(5) ?
C22B C23B C24B S1B 179.7(3) ?
O6B S1B C24B C23B -30.6(3) ?
O5B S1B C24B C23B -163.7(3) ?
N4B S1B C24B C23B 81.0(3) ?
O6B S1B C24B C25B 148.4(3) ?
O5B S1B C24B C25B 15.3(3) ?
N4B S1B C24B C25B -99.9(3) ?
C21B C20B C25B C24B -1.7(5) ?
C19B C20B C25B C24B 177.9(4) ?
C23B C24B C25B C20B .3(5) ?
S1B C24B C25B C20B -178.7(3) ?
C28B N3B C26B O7B 177.2(4) ?
C28B N3B C26B N4B -2.2(5) ?
C27B N4B C26B O7B 168.9(4) ?
S1B N4B C26B O7B 17.3(5) ?
C27B N4B C26B N3B -11.7(4) ?
S1B N4B C26B N3B -163.3(3) ?
C26B N4B C27B C28B 19.5(4) ?
S1B N4B C27B C28B 171.5(2) ?
C26B N3B C28B C29B -108.2(4) ?
C26B N3B C28B C27B 13.8(4) ?
N4B C27B C28B N3B -18.8(4) ?
N4B C27B C28B C29B 102.7(4) ?
N3B C28B C29B C34B 20.4(5) ?
C27B C28B C29B C34B -94.3(4) ?
N3B C28B C29B C30B -160.6(3) ?
C27B C28B C29B C30B 84.6(4) ?
C34B C29B C30B C31B 1.3(6) ?
C28B C29B C30B C31B -177.7(4) ?
C29B C30B C31B C32B -.5(7) ?
C30B C31B C32B C33B -.6(7) ?
C31B C32B C33B C34B .9(8) ?
C30B C29B C34B C33B -1.0(6) ?
C28B C29B C34B C33B 178.0(4) ?
C32B C33B C34B C29B -.1(7) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21182345
2 PubChem 139057948
