#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/08/2200821.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_2200821
loop_
_publ_author_name
'Wojciech M. Wolf'
_publ_section_title
;
 4'-{[Benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1
_journal_page_last               o4
_journal_paper_doi               10.1107/S1600536801020347
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C22 H18 N4 O6 S'
_chemical_formula_moiety         'C22 H18 N4 O6 S'
_chemical_formula_sum            'C22 H18 N4 O6 S'
_chemical_formula_weight         466.46
_chemical_name_systematic
;
 4^'^-{[benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of the SHELXL97 .cif file'
_cell_angle_alpha                94.31(3)
_cell_angle_beta                 90.88(3)
_cell_angle_gamma                94.01(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4610(10)
_cell_length_b                   11.663(2)
_cell_length_c                   24.621(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2130.7(6)
_computing_cell_refinement       'KM-4 User's Guide)'
_computing_data_collection       'KM-4 User's Guide (Kuma, 1991)'
_computing_data_reduction        'DATAPROC (Gałdecki et al., 1995)'
_computing_molecular_graphics    'SYBYL (Tripos, 1996) and XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0517
_diffrn_reflns_av_sigmaI/netI    .0673
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        50.10
_diffrn_reflns_theta_max         50.10
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        46
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  .537
_exptl_absorpt_correction_T_min  .463
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ellipsoid
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         .461
_refine_diff_density_min         -.248
_refine_ls_extinction_coef       .0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .1331
_refine_ls_R_factor_gt           .0561
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1040P)²+0.8456P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1328
_refine_ls_wR_factor_ref         .1800
_reflns_number_gt                2363
_reflns_number_total             4354
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6090.cif
_cod_data_source_block           I
_cod_database_code               2200821
_cod_database_fobs_code          2200821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
S1 -.0944(3) .60069(14) .68116(6) .0575(6) Uani d . 1 . . S
O1 -.2827(6) .5861(4) .66654(17) .0666(13) Uani d . 1 . . O
O2 -.0384(7) .6916(3) .72228(16) .0742(14) Uani d . 1 . . O
O3 -.0914(6) .3731(4) .62354(16) .0643(13) Uani d . 1 . . O
O4 .6041(7) .6300(4) .5047(2) .0820(15) Uani d . 1 . . O
O5 .2459(10) .5814(6) 1.0414(2) .119(2) Uani d . 1 . . O
O6 .3280(9) .4135(6) 1.0206(2) .109(2) Uani d . 1 . . O
N1 .0356(6) .4633(4) .75725(19) .0456(13) Uani d . 1 . . N
N2 .0577(7) .5511(4) .79382(19) .0530(14) Uani d . 1 . . N
H2 .0377 .6192 .7852 .064 Uiso calc R 1 . . H
N3 .3134(8) .6430(4) .4794(2) .0558(15) Uani d . 1 . . N
H3 .2462 .6503 .4514 .067 Uiso calc R 1 . . H
N4 .2675(9) .5019(7) 1.0084(3) .0795(19) Uani d . 1 . . N
C1 -.0260(8) .4709(5) .7074(2) .0459(16) Uani d . 1 . . C
C2 -.0470(8) .3650(5) .6715(2) .0486(16) Uani d . 1 . . C
C3 -.0097(8) .2498(5) .6899(2) .0434(16) Uani d . 1 . . C
C4 -.0593(8) .2134(6) .7407(2) .0508(17) Uani d . 1 . . C
H4 -.1106 .2632 .7663 .061 Uiso calc R 1 . . H
C5 -.0307(9) .1020(6) .7522(3) .0593(19) Uani d . 1 . . C
H5 -.0623 .0772 .7860 .071 Uiso calc R 1 . . H
C6 .0425(9) .0280(6) .7152(3) .0630(19) Uani d . 1 . . C
H6 .0594 -.0469 .7237 .076 Uiso calc R 1 . . H
C7 .0918(9) .0627(6) .6651(3) .0615(19) Uani d . 1 . . C
H7 .1450 .0124 .6402 .074 Uiso calc R 1 . . H
C8 .0622(8) .1717(6) .6523(2) .0507(17) Uani d . 1 . . C
H8 .0905 .1942 .6178 .061 Uiso calc R 1 . . H
C9 .0302(9) .6180(5) .6232(2) .0499(17) Uani d . 1 . . C
C10 .2159(10) .6329(6) .6258(3) .068(2) Uani d . 1 . . C
H10 .2750 .6373 .6595 .082 Uiso calc R 1 . . H
C11 .3144(10) .6412(6) .5792(3) .070(2) Uani d . 1 . . C
H11 .4392 .6486 .5813 .084 Uiso calc R 1 . . H
C12 .2250(9) .6385(5) .5288(2) .0472(16) Uani d . 1 . . C
C13 .0403(9) .6305(5) .5270(2) .0498(17) Uani d . 1 . . C
H13 -.0194 .6334 .4937 .060 Uiso calc R 1 . . H
C14 -.0581(9) .6182(5) .5731(2) .0521(17) Uani d . 1 . . C
H14 -.1830 .6101 .5708 .063 Uiso calc R 1 . . H
C15 .4910(11) .6373(6) .4697(3) .0595(19) Uani d . 1 . . C
C16 .5390(10) .6396(7) .4099(3) .078(2) Uani d . 1 . . C
H161 .4318 .6443 .3884 .094 Uiso calc R 1 . . H
H162 .5952 .5705 .3984 .094 Uiso calc R 1 . . H
H163 .6203 .7054 .4052 .094 Uiso calc R 1 . . H
C17 .1141(8) .5338(5) .8469(2) .0438(16) Uani d . 1 . . C
C18 .1098(10) .6252(6) .8848(3) .069(2) Uani d . 1 . . C
H18 .0714 .6947 .8745 .083 Uiso calc R 1 . . H
C19 .1612(10) .6158(6) .9374(3) .069(2) Uani d . 1 . . C
H19 .1595 .6786 .9630 .083 Uiso calc R 1 . . H
C20 .2148(9) .5137(6) .9520(2) .0553(18) Uani d . 1 . . C
C21 .2229(9) .4203(6) .9148(3) .0586(18) Uani d . 1 . . C
H21 .2640 .3516 .9253 .070 Uiso calc R 1 . . H
C22 .1685(9) .4305(5) .8612(2) .0543(18) Uani d . 1 . . C
H22 .1691 .3680 .8355 .065 Uiso calc R 1 . . H
S2 .3812(3) -.12009(15) .81709(6) .0611(6) Uani d . 1 . . S
O7 .1943(6) -.1145(4) .82986(17) .0755(15) Uani d . 1 . . O
O8 .4308(8) -.2097(4) .77737(18) .0832(16) Uani d . 1 . . O
O9 .4085(6) .1102(4) .87387(17) .0671(13) Uani d . 1 . . O
O10 1.0833(7) -.1345(4) .9978(2) .0764(14) Uani d . 1 . . O
O11 .8034(11) -.0880(6) .4673(2) .135(3) Uani d . 1 . . O
O12 .7688(11) .0883(6) .4766(2) .134(3) Uani d . 1 . . O
N5 .5207(7) .0236(4) .7420(2) .0518(14) Uani d . 1 . . N
N6 .5450(7) -.0623(5) .7064(2) .0608(15) Uani d . 1 . . N
H61 .5225 -.1319 .7150 .073 Uiso calc R 1 . . H
N7 .7917(8) -.1397(4) 1.02280(19) .0546(14) Uani d . 1 . . N
H71 .7247 -.1418 1.0509 .066 Uiso calc R 1 . . H
N8 .7684(9) -.0056(7) .4943(2) .0769(19) Uani d . 1 . . N
C23 .4591(8) .0122(5) .7907(2) .0468(16) Uani d . 1 . . C
C24 .4494(8) .1188(6) .8262(3) .0502(17) Uani d . 1 . . C
C25 .4944(8) .2356(5) .8072(2) .0473(16) Uani d . 1 . . C
C26 .4390(8) .2672(6) .7565(2) .0522(17) Uani d . 1 . . C
H26 .3802 .2134 .7313 .063 Uiso calc R 1 . . H
C27 .4731(10) .3798(6) .7446(3) .064(2) Uani d . 1 . . C
H27 .4335 .4019 .7112 .077 Uiso calc R 1 . . H
C28 .5634(10) .4606(6) .7802(3) .0646(19) Uani d . 1 . . C
H28 .5856 .5361 .7710 .077 Uiso calc R 1 . . H
C29 .6208(9) .4278(6) .8300(3) .0638(19) Uani d . 1 . . C
H29 .6836 .4812 .8545 .077 Uiso calc R 1 . . H
C30 .5854(8) .3171(6) .8431(3) .0545(18) Uani d . 1 . . C
H30 .6230 .2960 .8769 .065 Uiso calc R 1 . . H
C31 .5068(10) -.1310(5) .8768(2) .0505(17) Uani d . 1 . . C
C32 .6882(10) -.1437(6) .8750(3) .066(2) Uani d . 1 . . C
H32 .7447 -.1499 .8416 .079 Uiso calc R 1 . . H
C33 .7864(9) -.1472(6) .9224(3) .0641(19) Uani d . 1 . . C
H33 .9097 -.1542 .9212 .077 Uiso calc R 1 . . H
C34 .7019(9) -.1404(5) .9721(2) .0485(16) Uani d . 1 . . C
C35 .5179(9) -.1324(5) .9734(2) .0503(17) Uani d . 1 . . C
H35 .4598 -.1316 1.0066 .060 Uiso calc R 1 . . H
C36 .4204(9) -.1255(5) .9263(2) .0543(17) Uani d . 1 . . C
H36 .2974 -.1173 .9275 .065 Uiso calc R 1 . . H
C37 .9733(11) -.1362(6) 1.0328(3) .0608(18) Uani d . 1 . . C
C38 1.0242(10) -.1338(7) 1.0928(3) .079(2) Uani d . 1 . . C
H381 .9173 -.1360 1.1140 .094 Uiso calc R 1 . . H
H382 1.0974 -.0645 1.1033 .094 Uiso calc R 1 . . H
H383 1.0902 -.1995 1.0991 .094 Uiso calc R 1 . . H
C39 .6077(8) -.0420(6) .6540(2) .0509(17) Uani d . 1 . . C
C40 .6573(11) -.1351(6) .6228(3) .073(2) Uani d . 1 . . C
H40 .6544 -.2069 .6371 .087 Uiso calc R 1 . . H
C41 .7114(11) -.1235(7) .5706(3) .076(2) Uani d . 1 . . C
H41 .7464 -.1869 .5491 .091 Uiso calc R 1 . . H
C42 .7132(9) -.0178(6) .5504(2) .0550(17) Uani d . 1 . . C
C43 .6705(9) .0763(6) .5816(3) .0638(19) Uani d . 1 . . C
H43 .6789 .1484 .5677 .077 Uiso calc R 1 . . H
C44 .6137(9) .0648(6) .6349(3) .0622(19) Uani d . 1 . . C
H44 .5810 .1283 .6568 .075 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 '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 .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .3331 .5567 '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
O1 S1 O2 117.4(3) y
O1 S1 C1 109.3(3) y
O1 S1 C9 109.2(3) y
O2 S1 C1 105.2(3) y
O2 S1 C9 109.2(3) y
C1 S1 C9 105.5(3) y
N2 N1 C1 123.8(5) y
N1 N2 C17 119.9(5) y
N1 C1 C2 117.6(5) y
S1 C1 N1 124.7(5) y
S1 C1 C2 117.6(4) y
O3 C2 C1 117.8(5) y
O3 C2 C3 119.4(5) y
C1 C2 C3 122.8(5) y
O5 N4 O6 122.6(7) y
O5 N4 C20 117.8(8) y
O6 N4 C20 119.5(7) y
C12 N3 C15 128.7(6) y
O4 C15 N3 124.0(7) y
O4 C15 C16 121.7(7) y
N3 C15 C16 114.3(6) y
C8 C3 C4 118.9(6) n
C8 C3 C2 117.5(5) n
C4 C3 C2 123.3(6) n
C5 C4 C3 118.8(6) n
C6 C5 C4 121.3(6) n
C5 C6 C7 120.5(6) n
C8 C7 C6 119.5(6) n
C7 C8 C3 121.0(6) n
C10 C9 C14 119.3(6) n
C10 C9 S1 121.4(5) n
C14 C9 S1 119.4(5) n
C11 C10 C9 121.0(6) n
C10 C11 C12 119.4(7) n
C13 C12 C11 119.2(6) n
C13 C12 N3 117.4(5) n
C11 C12 N3 123.4(6) n
C14 C13 C12 121.5(5) n
C13 C14 C9 119.5(6) n
C18 C17 C22 120.6(6) n
C18 C17 N2 116.8(6) n
C22 C17 N2 122.5(5) n
C19 C18 C17 120.8(7) n
C20 C19 C18 119.0(6) n
C19 C20 C21 121.8(6) n
C19 C20 N4 119.5(7) n
C21 C20 N4 118.6(7) n
C20 C21 C22 118.7(6) n
C17 C22 C21 119.1(6) n
N1 N2 H2 120.0 n
C17 N2 H2 120.0 n
C15 N3 H3 115.6 n
C12 N3 H3 115.6 n
C5 C4 H4 120.6 n
C3 C4 H4 120.6 n
C6 C5 H5 119.4 n
C4 C5 H5 119.4 n
C5 C6 H6 119.7 n
C7 C6 H6 119.7 n
C8 C7 H7 120.3 n
C6 C7 H7 120.3 n
C7 C8 H8 119.5 n
C3 C8 H8 119.5 n
C11 C10 H10 119.5 n
C9 C10 H10 119.5 n
C10 C11 H11 120.3 n
C12 C11 H11 120.3 n
C14 C13 H13 119.3 n
C12 C13 H13 119.3 n
C13 C14 H14 120.2 n
C9 C14 H14 120.2 n
C15 C16 H161 109.5 n
C15 C16 H162 109.5 n
H161 C16 H162 109.5 n
C15 C16 H163 109.5 n
H161 C16 H163 109.5 n
H162 C16 H163 109.5 n
C19 C18 H18 119.6 n
C17 C18 H18 119.6 n
C20 C19 H19 120.5 n
C18 C19 H19 120.5 n
C20 C21 H21 120.6 n
C22 C21 H21 120.6 n
C17 C22 H22 120.5 n
C21 C22 H22 120.5 n
O7 S2 O8 118.3(3) y
O7 S2 C23 108.6(3) y
O7 S2 C31 109.7(3) y
O8 S2 C23 105.3(3) y
O8 S2 C31 107.8(3) y
C23 S2 C31 106.5(3) y
N6 N5 C23 124.4(5) y
N5 N6 C39 120.7(6) y
S2 C23 N5 125.8(5) y
S2 C23 C24 117.6(5) y
N5 C23 C24 116.6(5) y
O9 C24 C23 118.1(6) y
O9 C24 C25 119.1(6) y
C23 C24 C25 122.8(5) y
O11 N8 O12 122.2(7) y
O11 N8 C42 119.0(7) y
O12 N8 C42 118.7(7) y
C34 N7 C37 127.8(6) y
O10 C37 N7 123.7(7) y
O10 C37 C38 122.5(7) y
N7 C37 C38 113.8(6) y
C30 C25 C26 119.3(6) n
C30 C25 C24 117.9(6) n
C26 C25 C24 122.7(6) n
C27 C26 C25 118.4(6) n
C28 C27 C26 122.3(6) n
C27 C28 C29 118.8(6) n
C30 C29 C28 119.9(6) n
C29 C30 C25 121.3(6) n
C32 C31 C36 120.4(6) n
C32 C31 S2 120.8(5) n
C36 C31 S2 118.9(5) n
C31 C32 C33 120.0(6) n
C32 C33 C34 120.0(6) n
C33 C34 C35 119.5(6) n
C33 C34 N7 124.1(6) n
C35 C34 N7 116.4(5) n
C36 C35 C34 120.6(6) n
C35 C36 C31 119.4(6) n
C40 C39 C44 121.6(6) n
C40 C39 N6 116.6(6) n
C44 C39 N6 121.8(6) n
C39 C40 C41 120.1(7) n
C42 C41 C40 119.0(7) n
C43 C42 C41 121.5(6) n
C43 C42 N8 119.4(7) n
C41 C42 N8 119.1(6) n
C42 C43 C44 119.7(6) n
C39 C44 C43 118.0(6) n
N5 N6 H61 119.7 n
C39 N6 H61 119.7 n
C37 N7 H71 116.1 n
C34 N7 H71 116.1 n
C27 C26 H26 120.8 n
C25 C26 H26 120.8 n
C28 C27 H27 118.8 n
C26 C27 H27 118.8 n
C27 C28 H28 120.6 n
C29 C28 H28 120.6 n
C30 C29 H29 120.1 n
C28 C29 H29 120.1 n
C29 C30 H30 119.4 n
C25 C30 H30 119.4 n
C31 C32 H32 120.0 n
C33 C32 H32 120.0 n
C32 C33 H33 120.0 n
C34 C33 H33 120.0 n
C36 C35 H35 119.7 n
C34 C35 H35 119.7 n
C35 C36 H36 120.3 n
C31 C36 H36 120.3 n
C37 C38 H381 109.5 n
C37 C38 H382 109.5 n
H381 C38 H382 109.5 n
C37 C38 H383 109.5 n
H381 C38 H383 109.5 n
H382 C38 H383 109.5 n
C39 C40 H40 120.0 n
C41 C40 H40 120.0 n
C42 C41 H41 120.5 n
C40 C41 H41 120.5 n
C42 C43 H43 120.1 n
C44 C43 H43 120.1 n
C39 C44 H44 121.0 n
C43 C44 H44 121.0 n
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
S1 O1 . 1.440(5) y
S1 O2 . 1.445(4) y
S1 C1 . 1.793(6) y
S1 C9 . 1.732(6) y
O3 C2 . 1.234(6) y
N1 N2 . 1.311(6) y
N1 C1 . 1.316(7) y
N2 C17 . 1.400(7) y
C1 C2 . 1.461(8) y
C2 C3 . 1.493(8) y
O5 N4 . 1.207(8) y
O6 N4 . 1.211(8) y
N4 C20 . 1.457(8) y
N3 C12 . 1.396(8) y
N3 C15 . 1.355(8) y
O4 C15 . 1.209(8) y
C15 C16 . 1.521(9) y
C3 C8 . 1.390(8) n
C3 C4 . 1.397(8) n
C4 C5 . 1.381(8) n
C5 C6 . 1.356(9) n
C6 C7 . 1.373(9) n
C7 C8 . 1.365(8) n
C9 C10 . 1.384(9) n
C9 C14 . 1.390(8) n
C10 C11 . 1.378(9) n
C11 C12 . 1.397(8) n
C12 C13 . 1.374(8) n
C13 C14 . 1.373(8) n
C17 C18 . 1.365(8) n
C17 C22 . 1.366(8) n
C18 C19 . 1.361(9) n
C19 C20 . 1.354(9) n
C20 C21 . 1.375(9) n
C21 C22 . 1.390(8) n
N2 H2 . .86 n
N3 H3 . .86 n
C4 H4 . .93 n
C5 H5 . .93 n
C6 H6 . .93 n
C7 H7 . .93 n
C8 H8 . .93 n
C10 H10 . .93 n
C11 H11 . .93 n
C13 H13 . .93 n
C14 H14 . .93 n
C16 H161 . .96 n
C16 H162 . .96 n
C16 H163 . .96 n
C18 H18 . .93 n
C19 H19 . .93 n
C21 H21 . .93 n
C22 H22 . .93 n
S2 O7 . 1.439(5) y
S2 O8 . 1.448(5) y
S2 C23 . 1.783(6) y
S2 C31 . 1.749(6) y
O9 C24 . 1.228(7) y
N5 N6 . 1.305(7) y
N5 C23 . 1.302(7) y
N6 C39 . 1.411(8) y
C23 C24 . 1.472(8) y
C24 C25 . 1.491(8) y
O11 N8 . 1.174(7) y
O12 N8 . 1.208(8) y
N8 C42 . 1.462(8) y
N7 C34 . 1.407(8) y
N7 C37 . 1.371(8) y
O10 C37 . 1.200(8) y
C37 C38 . 1.518(9) y
C25 C30 . 1.384(8) n
C25 C26 . 1.392(8) n
C26 C27 . 1.374(8) n
C27 C28 . 1.371(9) n
C28 C29 . 1.384(9) n
C29 C30 . 1.363(8) n
C31 C32 . 1.373(9) n
C31 C36 . 1.387(8) n
C32 C33 . 1.375(9) n
C33 C34 . 1.384(9) n
C34 C35 . 1.383(8) n
C35 C36 . 1.369(8) n
C39 C40 . 1.358(9) n
C39 C44 . 1.362(8) n
C40 C41 . 1.368(9) n
C41 C42 . 1.363(9) n
C42 C43 . 1.351(9) n
C43 C44 . 1.399(9) n
N6 H61 . .86 n
N7 H71 . .86 n
C26 H26 . .93 n
C27 H27 . .93 n
C28 H28 . .93 n
C29 H29 . .93 n
C30 H30 . .93 n
C32 H32 . .93 n
C33 H33 . .93 n
C35 H35 . .93 n
C36 H36 . .93 n
C38 H381 . .96 n
C38 H382 . .96 n
C38 H383 . .96 n
C40 H40 . .93 n
C41 H41 . .93 n
C43 H43 . .93 n
C44 H44 . .93 n
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
S1 O3 2.916(4) y
S1 N2 3.091(5) y
O1 C2 3.230(7) y
O2 C2 3.915(7) y
O1 N2 4.066(7) n
O2 N2 2.620(6) n
N2 C2 3.619(8) n
S2 O9 2.926(5) y
S2 N6 3.104(6) y
O7 C24 3.218(8) y
O8 C24 3.920(8) y
O7 N6 4.094(7) n
O8 N6 2.651(7) n
N6 C24 3.606(9) n
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 H2 O2 . .86 1.92 2.620(6) 138
N3 H3 O3 2_566 .86 2.15 2.993(6) 166
N6 H61 O8 . .86 1.95 2.651(7) 138
N7 H71 O9 2_657 .86 2.14 2.980(7) 167
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
S1 C1 C2 O3 7.9(8) y
S1 C1 N1 N2 -1.3(8) y
O1 S1 C1 C2 59.9(5) y
O1 S1 C1 N1 -117.4(5) y
O2 S1 C1 C2 -173.2(5) y
O2 S1 C1 N1 9.4(6) y
S1 C1 C2 C3 -174.7(5) n
N1 C1 C2 O3 -174.5(5) n
N1 C1 C2 C3 2.8(9) n
N2 N1 C1 C2 -178.7(5) n
C1 N1 N2 C17 176.2(5) n
C9 S1 C1 N1 124.9(5) n
C9 S1 C1 C2 -57.8(5) n
C12 N3 C15 O4 -2.0(11) n
C12 N3 C15 C16 177.4(6) n
O5 N4 C20 C19 6.5(10) n
O5 N4 C20 C21 -174.1(7) n
O6 N4 C20 C19 -174.5(7) n
O6 N4 C20 C21 4.8(10) n
S2 C23 C24 O9 8.4(8) y
S2 C23 N5 N6 -4.6(9) y
O7 S2 C23 C24 60.5(5) y
O7 S2 C23 N5 -117.9(5) y
O8 S2 C23 C24 -171.8(5) y
O8 S2 C23 N5 9.8(6) y
S2 C23 C24 C25 -174.3(4) n
N5 C23 C24 O9 -173.1(6) n
N5 C23 C24 C25 4.4(9) n
N6 N5 C23 C24 177.0(5) n
C23 N5 N6 C39 178.2(6) n
C31 S2 C23 N5 124.1(6) n
C31 S2 C23 C24 -57.5(5) n
C34 N7 C37 O10 -1.0(11) n
C34 N7 C37 C38 178.7(6) n
O11 N8 C42 C41 2.8(11) n
O11 N8 C42 C43 -179.2(8) n
O12 N8 C42 C41 179.6(8) n
O12 N8 C42 C43 -2.4(11) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24731393
