#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203291
loop_
_publ_author_name
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New observations of structural diversity in copper(ii) complexes of
 diphenylsulfimide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/b601230b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C48 H44 Cu N6 O6 S4'
_chemical_formula_weight         992.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom except NH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.126(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4903(4)
_cell_length_b                   23.5948(8)
_cell_length_c                   19.4528(7)
_cell_measurement_reflns_used    22985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.24
_cell_volume                     4739.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41399
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+2.2185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                9656
_reflns_number_total             11453
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b601230b.txt
_cod_data_source_block           (6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.520153(17) 0.086047(8) 0.205110(9) 0.01966(5) Uani 1 1 d . . .
N1 N 0.49156(13) 0.10244(6) 0.10549(7) 0.0271(3) Uani 1 1 d D . .
H1A H 0.530(2) 0.1288(8) 0.0903(11) 0.041 Uiso 1 1 d D . .
S1 S 0.35601(4) 0.091948(17) 0.05471(2) 0.02471(8) Uani 1 1 d . . .
C1 C 0.39140(17) 0.09182(7) -0.03230(8) 0.0264(3) Uani 1 1 d . . .
C2 C 0.5064(2) 0.06771(8) -0.04277(10) 0.0382(4) Uani 1 1 d . . .
H2 H 0.5685 0.0554 -0.0041 0.046 Uiso 1 1 calc R . .
C3 C 0.5303(2) 0.06156(9) -0.11041(11) 0.0453(5) Uani 1 1 d . . .
H3 H 0.6095 0.0453 -0.1181 0.054 Uiso 1 1 calc R . .
C4 C 0.4390(2) 0.07908(9) -0.16652(10) 0.0413(4) Uani 1 1 d . . .
H4 H 0.4549 0.0742 -0.2127 0.050 Uiso 1 1 calc R . .
C5 C 0.32513(19) 0.10352(9) -0.15556(9) 0.0389(4) Uani 1 1 d . . .
H5 H 0.2634 0.1160 -0.1943 0.047 Uiso 1 1 calc R . .
C6 C 0.29967(17) 0.11013(8) -0.08841(9) 0.0319(4) Uani 1 1 d . . .
H6 H 0.2209 0.1269 -0.0809 0.038 Uiso 1 1 calc R . .
C7 C 0.25474(17) 0.15340(7) 0.05173(8) 0.0294(3) Uani 1 1 d . . .
C8 C 0.3081(2) 0.20725(8) 0.05821(10) 0.0381(4) Uani 1 1 d . . .
H8 H 0.3984 0.2128 0.0604 0.046 Uiso 1 1 calc R . .
C9 C 0.2256(3) 0.25303(9) 0.06150(11) 0.0505(5) Uani 1 1 d . . .
H9 H 0.2600 0.2904 0.0659 0.061 Uiso 1 1 calc R . .
C10 C 0.0935(2) 0.24469(11) 0.05840(11) 0.0537(6) Uani 1 1 d . . .
H10 H 0.0386 0.2763 0.0614 0.064 Uiso 1 1 calc R . .
C11 C 0.0419(2) 0.19099(10) 0.05104(11) 0.0478(5) Uani 1 1 d . . .
H11 H -0.0487 0.1856 0.0479 0.057 Uiso 1 1 calc R . .
C12 C 0.12259(18) 0.14462(9) 0.04817(9) 0.0368(4) Uani 1 1 d . . .
H12 H 0.0879 0.1073 0.0438 0.044 Uiso 1 1 calc R . .
N2 N 0.34835(13) 0.05194(6) 0.20807(7) 0.0250(3) Uani 1 1 d D . .
H2A H 0.341(2) 0.0224(7) 0.2286(10) 0.037 Uiso 1 1 d D . .
S2 S 0.24136(4) 0.096611(16) 0.22226(2) 0.02419(8) Uani 1 1 d . . .
C13 C 0.23895(16) 0.10266(7) 0.31382(8) 0.0263(3) Uani 1 1 d . . .
C14 C 0.23718(18) 0.05550(7) 0.35628(9) 0.0330(4) Uani 1 1 d . . .
H14 H 0.2273 0.0185 0.3367 0.040 Uiso 1 1 calc R . .
C15 C 0.2500(2) 0.06333(8) 0.42785(10) 0.0408(4) Uani 1 1 d . . .
H15 H 0.2487 0.0315 0.4577 0.049 Uiso 1 1 calc R . .
C16 C 0.2649(2) 0.11762(9) 0.45601(10) 0.0416(4) Uani 1 1 d . . .
H16 H 0.2747 0.1227 0.5051 0.050 Uiso 1 1 calc R . .
C17 C 0.2656(2) 0.16409(9) 0.41323(10) 0.0441(5) Uani 1 1 d . . .
H17 H 0.2751 0.2011 0.4328 0.053 Uiso 1 1 calc R . .
C18 C 0.2524(2) 0.15688(8) 0.34161(10) 0.0369(4) Uani 1 1 d . . .
H18 H 0.2526 0.1888 0.3118 0.044 Uiso 1 1 calc R . .
C19 C 0.08640(15) 0.06602(7) 0.18876(8) 0.0268(3) Uani 1 1 d . . .
C20 C -0.02399(17) 0.09825(8) 0.19098(10) 0.0334(4) Uani 1 1 d . . .
H20 H -0.0182 0.1333 0.2154 0.040 Uiso 1 1 calc R . .
C21 C -0.14298(18) 0.07807(9) 0.15676(11) 0.0415(5) Uani 1 1 d . . .
H21 H -0.2191 0.0997 0.1572 0.050 Uiso 1 1 calc R . .
C22 C -0.15115(18) 0.02679(10) 0.12214(11) 0.0445(5) Uani 1 1 d . . .
H22 H -0.2329 0.0132 0.0992 0.053 Uiso 1 1 calc R . .
C23 C -0.04082(19) -0.00491(9) 0.12067(10) 0.0416(4) Uani 1 1 d . . .
H23 H -0.0471 -0.0403 0.0971 0.050 Uiso 1 1 calc R . .
C24 C 0.07943(17) 0.01492(8) 0.15357(9) 0.0334(4) Uani 1 1 d . . .
H24 H 0.1557 -0.0064 0.1519 0.040 Uiso 1 1 calc R . .
N3 N 0.59939(13) 0.04128(6) 0.28461(7) 0.0247(3) Uani 1 1 d D . .
H3A H 0.5563(19) 0.0191(8) 0.3027(10) 0.037 Uiso 1 1 d D . .
S3 S 0.74839(4) 0.043837(16) 0.319835(19) 0.02216(8) Uani 1 1 d . . .
C25 C 0.75919(15) 0.05817(6) 0.41131(8) 0.0237(3) Uani 1 1 d . . .
C26 C 0.64971(16) 0.07028(7) 0.43887(9) 0.0288(3) Uani 1 1 d . . .
H26 H 0.5664 0.0680 0.4105 0.035 Uiso 1 1 calc R . .
C27 C 0.66291(18) 0.08592(8) 0.50881(9) 0.0334(4) Uani 1 1 d . . .
H27 H 0.5884 0.0942 0.5285 0.040 Uiso 1 1 calc R . .
C28 C 0.78520(19) 0.08936(8) 0.54952(9) 0.0345(4) Uani 1 1 d . . .
H28 H 0.7941 0.1001 0.5972 0.041 Uiso 1 1 calc R . .
C29 C 0.89466(18) 0.07722(8) 0.52133(9) 0.0367(4) Uani 1 1 d . . .
H29 H 0.9780 0.0798 0.5496 0.044 Uiso 1 1 calc R . .
C30 C 0.88246(17) 0.06138(8) 0.45183(9) 0.0323(4) Uani 1 1 d . . .
H30 H 0.9570 0.0529 0.4322 0.039 Uiso 1 1 calc R . .
C31 C 0.81460(15) -0.02633(7) 0.32423(7) 0.0230(3) Uani 1 1 d . . .
C32 C 0.75363(16) -0.07102(7) 0.35219(8) 0.0261(3) Uani 1 1 d . . .
H32 H 0.6778 -0.0647 0.3716 0.031 Uiso 1 1 calc R . .
C33 C 0.80608(17) -0.12488(7) 0.35109(9) 0.0295(3) Uani 1 1 d . . .
H33 H 0.7658 -0.1561 0.3696 0.035 Uiso 1 1 calc R . .
C34 C 0.91763(17) -0.13329(7) 0.32286(9) 0.0318(4) Uani 1 1 d . . .
H34 H 0.9532 -0.1703 0.3224 0.038 Uiso 1 1 calc R . .
C35 C 0.97744(17) -0.08854(8) 0.29539(9) 0.0311(4) Uani 1 1 d . . .
H35 H 1.0535 -0.0948 0.2762 0.037 Uiso 1 1 calc R . .
C36 C 0.92558(16) -0.03417(7) 0.29592(8) 0.0278(3) Uani 1 1 d . . .
H36 H 0.9657 -0.0031 0.2772 0.033 Uiso 1 1 calc R . .
N4 N 0.62989(14) 0.15369(6) 0.22641(7) 0.0274(3) Uani 1 1 d D . .
H4A H 0.631(2) 0.1782(8) 0.1985(10) 0.041 Uiso 1 1 d D . .
S4 S 0.64623(4) 0.180166(16) 0.30297(2) 0.02512(8) Uani 1 1 d . . .
C37 C 0.79510(16) 0.21844(7) 0.32167(9) 0.0304(3) Uani 1 1 d . . .
C38 C 0.86075(19) 0.21514(9) 0.39014(11) 0.0441(5) Uani 1 1 d . . .
H38 H 0.8266 0.1938 0.4241 0.053 Uiso 1 1 calc R . .
C39 C 0.9778(2) 0.24392(12) 0.40779(14) 0.0599(7) Uani 1 1 d . . .
H39 H 1.0236 0.2430 0.4545 0.072 Uiso 1 1 calc R . .
C40 C 1.0269(2) 0.27357(11) 0.35783(16) 0.0605(7) Uani 1 1 d . . .
H40 H 1.1068 0.2931 0.3704 0.073 Uiso 1 1 calc R . .
C41 C 0.9625(2) 0.27552(9) 0.28959(14) 0.0523(6) Uani 1 1 d . . .
H41 H 0.9990 0.2957 0.2555 0.063 Uiso 1 1 calc R . .
C42 C 0.84443(19) 0.24803(8) 0.27067(11) 0.0389(4) Uani 1 1 d . . .
H42 H 0.7987 0.2495 0.2240 0.047 Uiso 1 1 calc R . .
C43 C 0.53111(16) 0.23679(7) 0.30289(9) 0.0270(3) Uani 1 1 d . . .
C44 C 0.5329(2) 0.26814(8) 0.36340(10) 0.0391(4) Uani 1 1 d . . .
H44 H 0.5979 0.2617 0.4032 0.047 Uiso 1 1 calc R . .
C45 C 0.4380(2) 0.30904(9) 0.36478(11) 0.0469(5) Uani 1 1 d . . .
H45 H 0.4380 0.3308 0.4059 0.056 Uiso 1 1 calc R . .
C46 C 0.34339(19) 0.31820(8) 0.30649(11) 0.0407(4) Uani 1 1 d . . .
H46 H 0.2793 0.3465 0.3076 0.049 Uiso 1 1 calc R . .
C47 C 0.34196(18) 0.28638(8) 0.24695(10) 0.0359(4) Uani 1 1 d . . .
H47 H 0.2766 0.2926 0.2072 0.043 Uiso 1 1 calc R . .
C48 C 0.43616(16) 0.24502(7) 0.24477(9) 0.0300(3) Uani 1 1 d . . .
H48 H 0.4351 0.2228 0.2039 0.036 Uiso 1 1 calc R . .
N5 N 0.38748(14) -0.08071(6) 0.31508(8) 0.0315(3) Uani 1 1 d . . .
O1 O 0.40014(16) -0.13149(6) 0.33095(8) 0.0512(4) Uani 1 1 d . . .
O2 O 0.30852(14) -0.06521(6) 0.26244(8) 0.0441(3) Uani 1 1 d . . .
O3 O 0.45362(12) -0.04390(5) 0.35230(7) 0.0367(3) Uani 1 1 d . . .
N6 N 0.69534(14) 0.22469(6) 0.07042(8) 0.0309(3) Uani 1 1 d . . .
O4 O 0.68462(17) 0.17642(7) 0.04489(9) 0.0568(4) Uani 1 1 d . . .
O5 O 0.77171(16) 0.25931(6) 0.05368(10) 0.0557(4) Uani 1 1 d . . .
O6 O 0.62410(14) 0.23836(6) 0.11366(7) 0.0426(3) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 150.82(6) . . ?
N3 Cu1 N4 96.96(6) . . ?
N1 Cu1 N4 91.75(6) . . ?
N3 Cu1 N2 91.16(6) . . ?
N1 Cu1 N2 97.34(6) . . ?
N4 Cu1 N2 145.41(6) . . ?
S1 N1 Cu1 123.22(8) . . ?
N1 S1 C7 110.60(8) . . ?
N1 S1 C1 105.86(8) . . ?
C7 S1 C1 100.98(8) . . ?
C2 C1 C6 120.93(16) . . ?
C2 C1 S1 118.07(13) . . ?
C6 C1 S1 120.67(13) . . ?
C1 C2 C3 119.38(17) . . ?
C4 C3 C2 120.03(19) . . ?
C5 C4 C3 120.19(18) . . ?
C4 C5 C6 120.59(17) . . ?
C5 C6 C1 118.87(17) . . ?
C8 C7 C12 121.62(17) . . ?
C8 C7 S1 120.75(14) . . ?
C12 C7 S1 117.44(14) . . ?
C7 C8 C9 118.1(2) . . ?
C10 C9 C8 120.7(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 119.8(2) . . ?
C11 C12 C7 119.3(2) . . ?
S2 N2 Cu1 113.99(8) . . ?
N2 S2 C13 110.93(7) . . ?
N2 S2 C19 106.92(8) . . ?
C13 S2 C19 102.89(7) . . ?
C18 C13 C14 121.26(16) . . ?
C18 C13 S2 116.29(13) . . ?
C14 C13 S2 122.13(13) . . ?
C15 C14 C13 118.77(17) . . ?
C14 C15 C16 120.15(17) . . ?
C17 C16 C15 120.48(18) . . ?
C16 C17 C18 119.96(18) . . ?
C17 C18 C13 119.37(17) . . ?
C24 C19 C20 121.33(16) . . ?
C24 C19 S2 119.78(13) . . ?
C20 C19 S2 118.34(14) . . ?
C21 C20 C19 118.64(18) . . ?
C22 C21 C20 120.46(18) . . ?
C21 C22 C23 120.27(18) . . ?
C22 C23 C24 120.2(2) . . ?
C19 C24 C23 119.07(17) . . ?
S3 N3 Cu1 125.02(8) . . ?
N3 S3 C31 109.17(7) . . ?
N3 S3 C25 108.63(7) . . ?
C31 S3 C25 99.81(7) . . ?
C26 C25 C30 121.47(15) . . ?
C26 C25 S3 120.82(12) . . ?
C30 C25 S3 117.49(13) . . ?
C25 C26 C27 119.19(16) . . ?
C28 C27 C26 119.77(17) . . ?
C27 C28 C29 120.63(16) . . ?
C28 C29 C30 120.02(17) . . ?
C29 C30 C25 118.92(16) . . ?
C36 C31 C32 122.01(15) . . ?
C36 C31 S3 116.77(12) . . ?
C32 C31 S3 121.17(12) . . ?
C33 C32 C31 118.51(15) . . ?
C32 C33 C34 120.02(16) . . ?
C35 C34 C33 120.92(16) . . ?
C34 C35 C36 119.71(16) . . ?
C31 C36 C35 118.83(16) . . ?
S4 N4 Cu1 118.45(8) . . ?
N4 S4 C37 109.55(8) . . ?
N4 S4 C43 109.12(8) . . ?
C37 S4 C43 100.80(8) . . ?
C42 C37 C38 121.99(17) . . ?
C42 C37 S4 122.17(14) . . ?
C38 C37 S4 115.80(15) . . ?
C37 C38 C39 118.4(2) . . ?
C40 C39 C38 120.0(2) . . ?
C39 C40 C41 121.2(2) . . ?
C40 C41 C42 120.2(2) . . ?
C37 C42 C41 118.3(2) . . ?
C48 C43 C44 121.26(16) . . ?
C48 C43 S4 119.44(13) . . ?
C44 C43 S4 119.07(13) . . ?
C43 C44 C45 118.93(18) . . ?
C46 C45 C44 120.31(19) . . ?
C47 C46 C45 120.18(18) . . ?
C46 C47 C48 120.24(17) . . ?
C43 C48 C47 119.07(17) . . ?
O1 N5 O2 120.84(16) . . ?
O1 N5 O3 120.01(16) . . ?
O2 N5 O3 119.15(15) . . ?
O5 N6 O4 121.51(17) . . ?
O5 N6 O6 119.84(16) . . ?
O4 N6 O6 118.64(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9355(13) . ?
Cu1 N1 1.9470(13) . ?
Cu1 N4 1.9689(14) . ?
Cu1 N2 1.9838(13) . ?
N1 S1 1.6016(14) . ?
S1 C7 1.7924(17) . ?
S1 C1 1.7955(16) . ?
C1 C2 1.381(3) . ?
C1 C6 1.391(2) . ?
C2 C3 1.390(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.387(2) . ?
C7 C8 1.385(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.390(3) . ?
N2 S2 1.5987(14) . ?
S2 C13 1.7915(16) . ?
S2 C19 1.7932(17) . ?
C13 C18 1.386(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.391(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.386(3) . ?
C19 C24 1.382(3) . ?
C19 C20 1.392(2) . ?
C20 C21 1.391(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.391(2) . ?
N3 S3 1.5937(13) . ?
S3 C31 1.7916(16) . ?
S3 C25 1.7952(15) . ?
C25 C26 1.380(2) . ?
C25 C30 1.393(2) . ?
C26 C27 1.393(2) . ?
C27 C28 1.386(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.387(2) . ?
C31 C36 1.385(2) . ?
C31 C32 1.392(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.392(2) . ?
C34 C35 1.383(3) . ?
C35 C36 1.394(2) . ?
N4 S4 1.5963(14) . ?
S4 C37 1.7852(17) . ?
S4 C43 1.8007(17) . ?
C37 C42 1.386(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.370(4) . ?
C40 C41 1.380(4) . ?
C41 C42 1.389(3) . ?
C43 C48 1.383(2) . ?
C43 C44 1.388(2) . ?
C44 C45 1.390(3) . ?
C45 C46 1.386(3) . ?
C46 C47 1.378(3) . ?
C47 C48 1.395(3) . ?
N5 O1 1.2384(19) . ?
N5 O2 1.253(2) . ?
N5 O3 1.2584(19) . ?
N6 O5 1.228(2) . ?
N6 O4 1.240(2) . ?
N6 O6 1.261(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.823(16) 2.277(17) 3.062(2) 160(2) .
N2 H2A O2 0.814(15) 2.214(16) 3.015(2) 168(2) .
N3 H3A O3 0.812(15) 2.159(16) 2.9698(18) 176(2) .
N4 H4A O6 0.796(15) 2.167(16) 2.9593(19) 174(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195078
