#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/44/7104467.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_7104467
loop_
_publ_author_name
'Fisher, Matthew G'
'Gale, Philip A'
'Hiscock, Jennifer R'
'Hursthouse, Michael B'
'Light, Mark E'
'Schmidtchen, Franz P'
'Tong, Christine C'
_publ_section_title
;
 1,2,3-triazole-strapped calix[4]pyrrole: a new membrane transporter
 for chloride.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3017
_journal_page_last               3019
_journal_paper_doi               10.1039/b904089g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C38 H51 N7, 3(C2 H6 O S)'
_chemical_formula_sum            'C44 H69 N7 O3 S3'
_chemical_formula_weight         840.24
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4348(2)
_cell_length_b                   22.9357(3)
_cell_length_c                   19.7522(3)
_cell_measurement_reflns_used    51082
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4642.93(13)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44419
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.560
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.560
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                6240
_reflns_number_total             8189
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b904089g.txt
_cod_data_source_block           2009sot0155
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7104467
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
N1 N 0.1173(2) 0.21379(10) 0.48097(12) 0.0188(5) Uani 1 1 d . . .
H901 H 0.067(3) 0.2315(14) 0.4480(17) 0.041(10) Uiso 1 1 d . . .
N2 N -0.1043(2) 0.11470(10) 0.43208(12) 0.0198(5) Uani 1 1 d . . .
H902 H -0.025(3) 0.1139(12) 0.4269(14) 0.017(8) Uiso 1 1 d . . .
N3 N -0.0477(2) 0.12308(10) 0.27175(12) 0.0192(5) Uani 1 1 d . . .
H903 H 0.016(3) 0.1208(12) 0.3032(14) 0.015(8) Uiso 1 1 d . . .
N4 N 0.1748(2) 0.22104(10) 0.32069(11) 0.0175(5) Uani 1 1 d . . .
H904 H 0.109(3) 0.2391(12) 0.3318(13) 0.017(8) Uiso 1 1 d . . .
N5 N 0.0896(2) 0.43955(10) 0.46064(13) 0.0269(6) Uani 1 1 d . . .
N6 N 0.2183(2) 0.45177(11) 0.46702(13) 0.0297(6) Uani 1 1 d . . .
N7 N 0.2448(2) 0.45512(10) 0.40456(13) 0.0295(6) Uani 1 1 d . . .
C1 C 0.2505(3) 0.21149(11) 0.48497(13) 0.0172(6) Uani 1 1 d . . .
C2 C 0.2987(3) 0.17612(12) 0.53954(14) 0.0215(7) Uani 1 1 d . . .
H2 H 0.3880 0.1666 0.5550 0.026 Uiso 1 1 calc R . .
C3 C 0.1934(3) 0.15614(12) 0.56916(14) 0.0218(6) Uani 1 1 d . . .
H3 H 0.1991 0.1309 0.6077 0.026 Uiso 1 1 calc R . .
C4 C 0.0811(3) 0.18004(11) 0.53183(13) 0.0191(6) Uani 1 1 d . . .
C5 C -0.0585(3) 0.17647(11) 0.54246(14) 0.0207(6) Uani 1 1 d . . .
C6 C -0.0617(3) 0.14652(13) 0.61206(14) 0.0269(7) Uani 1 1 d . . .
H6A H -0.1515 0.1459 0.6202 0.040 Uiso 1 1 calc R . .
H6B H -0.0062 0.1682 0.6492 0.040 Uiso 1 1 calc R . .
H6C H -0.0294 0.1065 0.6110 0.040 Uiso 1 1 calc R . .
C7 C -0.1463(3) 0.14188(11) 0.48607(14) 0.0188(6) Uani 1 1 d . . .
C8 C -0.2767(3) 0.13067(12) 0.47884(15) 0.0225(7) Uani 1 1 d . . .
H8 H -0.3320 0.1435 0.5090 0.027 Uiso 1 1 calc R . .
C9 C -0.3150(3) 0.09677(12) 0.41892(15) 0.0230(7) Uani 1 1 d . . .
H9 H -0.4009 0.0832 0.4015 0.028 Uiso 1 1 calc R . .
C10 C -0.2074(3) 0.08673(11) 0.39013(14) 0.0203(6) Uani 1 1 d . . .
C11 C -0.1937(3) 0.05414(12) 0.32520(14) 0.0220(6) Uani 1 1 d . . .
C12 C -0.0876(3) 0.00706(12) 0.34070(16) 0.0275(7) Uani 1 1 d . . .
H12A H -0.0028 0.0256 0.3571 0.041 Uiso 1 1 calc R . .
H12B H -0.0846 -0.0151 0.2986 0.041 Uiso 1 1 calc R . .
H12C H -0.1078 -0.0193 0.3763 0.041 Uiso 1 1 calc R . .
C13 C -0.3234(3) 0.02274(13) 0.29725(16) 0.0306(7) Uani 1 1 d . . .
H13A H -0.3414 -0.0057 0.3313 0.046 Uiso 1 1 calc R . .
H13B H -0.3171 0.0025 0.2543 0.046 Uiso 1 1 calc R . .
H13C H -0.3943 0.0514 0.2883 0.046 Uiso 1 1 calc R . .
C14 C -0.1659(3) 0.09569(12) 0.26979(14) 0.0215(6) Uani 1 1 d . . .
C15 C -0.2469(3) 0.11533(13) 0.21139(15) 0.0291(7) Uani 1 1 d . . .
H15 H -0.3351 0.1039 0.1958 0.035 Uiso 1 1 calc R . .
C16 C -0.1761(3) 0.15554(13) 0.17854(15) 0.0294(7) Uani 1 1 d . . .
H16 H -0.2086 0.1761 0.1371 0.035 Uiso 1 1 calc R . .
C17 C -0.0532(3) 0.15971(12) 0.21656(14) 0.0201(6) Uani 1 1 d . . .
C18 C 0.0630(3) 0.19369(11) 0.20119(14) 0.0192(6) Uani 1 1 d . . .
C19 C 0.1036(3) 0.16656(13) 0.13686(14) 0.0262(7) Uani 1 1 d . . .
H19A H 0.1741 0.1897 0.1238 0.039 Uiso 1 1 calc R . .
H19B H 0.0286 0.1662 0.0987 0.039 Uiso 1 1 calc R . .
H19C H 0.1340 0.1265 0.1472 0.039 Uiso 1 1 calc R . .
C20 C 0.0202(3) 0.25794(12) 0.18663(14) 0.0221(7) Uani 1 1 d . . .
H20A H -0.0568 0.2585 0.1487 0.027 Uiso 1 1 calc R . .
H20B H -0.0075 0.2739 0.2282 0.027 Uiso 1 1 calc R . .
C21 C 0.1779(3) 0.19209(11) 0.26032(13) 0.0172(6) Uani 1 1 d . . .
C22 C 0.3009(3) 0.16969(12) 0.26530(14) 0.0217(6) Uani 1 1 d . . .
H22 H 0.3322 0.1477 0.2310 0.026 Uiso 1 1 calc R . .
C23 C 0.3734(3) 0.18534(11) 0.33128(14) 0.0207(6) Uani 1 1 d . . .
H23 H 0.4616 0.1753 0.3491 0.025 Uiso 1 1 calc R . .
C24 C 0.2938(3) 0.21739(11) 0.36444(14) 0.0193(6) Uani 1 1 d . . .
C25 C 0.3193(3) 0.24487(11) 0.43567(14) 0.0189(6) Uani 1 1 d . . .
C26 C 0.4666(3) 0.24280(13) 0.46364(15) 0.0254(7) Uani 1 1 d . . .
H26A H 0.4962 0.2022 0.4664 0.038 Uiso 1 1 calc R . .
H26B H 0.4854 0.2604 0.5097 0.038 Uiso 1 1 calc R . .
H26C H 0.5125 0.2646 0.4327 0.038 Uiso 1 1 calc R . .
C27 C 0.2764(3) 0.30904(12) 0.43197(15) 0.0231(7) Uani 1 1 d . . .
H27A H 0.3245 0.3306 0.4019 0.035 Uiso 1 1 calc R . .
H27B H 0.2946 0.3261 0.4783 0.035 Uiso 1 1 calc R . .
H27C H 0.1826 0.3114 0.4133 0.035 Uiso 1 1 calc R . .
C28 C -0.1152(3) 0.23920(11) 0.54336(14) 0.0205(6) Uani 1 1 d . . .
H28A H -0.1116 0.2582 0.4988 0.025 Uiso 1 1 calc R . .
H28B H -0.2082 0.2363 0.5473 0.025 Uiso 1 1 calc R . .
C29 C -0.0450(3) 0.27833(12) 0.60171(15) 0.0251(7) Uani 1 1 d . . .
H29A H -0.0816 0.2710 0.6436 0.030 Uiso 1 1 calc R . .
H29B H 0.0486 0.2676 0.6121 0.030 Uiso 1 1 calc R . .
C30 C -0.0567(3) 0.34356(12) 0.58458(15) 0.0245(7) Uani 1 1 d . . .
H30A H -0.1496 0.3532 0.5672 0.029 Uiso 1 1 calc R . .
H30B H -0.0269 0.3663 0.6272 0.029 Uiso 1 1 calc R . .
C31 C 0.0231(3) 0.36105(12) 0.53097(15) 0.0239(7) Uani 1 1 d . . .
H31A H -0.0150 0.3424 0.4866 0.029 Uiso 1 1 calc R . .
H31B H 0.1130 0.3460 0.5453 0.029 Uiso 1 1 calc R . .
C32 C 0.0293(3) 0.42658(12) 0.51997(16) 0.0292(7) Uani 1 1 d . . .
H32A H -0.0600 0.4430 0.5123 0.035 Uiso 1 1 calc R . .
H32B H 0.0805 0.4450 0.5617 0.035 Uiso 1 1 calc R . .
C33 C 0.0349(3) 0.43498(12) 0.39310(15) 0.0256(7) Uani 1 1 d . . .
H33 H -0.0538 0.4268 0.3741 0.031 Uiso 1 1 calc R . .
C34 C 0.1331(3) 0.44451(11) 0.35813(14) 0.0206(6) Uani 1 1 d . . .
C35 C 0.1314(3) 0.43788(12) 0.28285(15) 0.0274(7) Uani 1 1 d . . .
H35A H 0.2051 0.4600 0.2705 0.033 Uiso 1 1 calc R . .
H35B H 0.0494 0.4545 0.2566 0.033 Uiso 1 1 calc R . .
C36 C 0.1418(3) 0.37401(12) 0.26253(14) 0.0256(7) Uani 1 1 d . . .
H36A H 0.2323 0.3606 0.2796 0.031 Uiso 1 1 calc R . .
H36B H 0.0834 0.3505 0.2858 0.031 Uiso 1 1 calc R . .
C37 C 0.1071(3) 0.36244(12) 0.18527(14) 0.0253(7) Uani 1 1 d . . .
H37A H 0.1629 0.3870 0.1614 0.030 Uiso 1 1 calc R . .
H37B H 0.0152 0.3739 0.1682 0.030 Uiso 1 1 calc R . .
C38 C 0.1248(3) 0.29835(12) 0.16712(15) 0.0235(7) Uani 1 1 d . . .
H38A H 0.2117 0.2850 0.1912 0.028 Uiso 1 1 calc R . .
H38B H 0.1226 0.2952 0.1169 0.028 Uiso 1 1 calc R . .
S1 S 0.28407(7) 0.07618(3) 0.42062(4) 0.02255(18) Uani 1 1 d . . .
O1 O 0.15016(17) 0.10001(8) 0.39486(9) 0.0226(4) Uani 1 1 d . . .
C39 C 0.2667(3) 0.02322(14) 0.48448(17) 0.0397(9) Uani 1 1 d . . .
H39A H 0.2395 0.0426 0.5237 0.060 Uiso 1 1 calc R . .
H39B H 0.3504 0.0035 0.5001 0.060 Uiso 1 1 calc R . .
H39C H 0.2006 -0.0055 0.4647 0.060 Uiso 1 1 calc R . .
C40 C 0.3126(3) 0.02650(13) 0.35534(16) 0.0339(8) Uani 1 1 d . . .
H40A H 0.2409 -0.0017 0.3459 0.051 Uiso 1 1 calc R . .
H40B H 0.3950 0.0058 0.3712 0.051 Uiso 1 1 calc R . .
H40C H 0.3177 0.0482 0.3131 0.051 Uiso 1 1 calc R . .
S2 S 0.30587(7) 0.20498(3) 0.85339(4) 0.02344(18) Uani 1 1 d . . .
O2 O 0.44895(18) 0.22039(8) 0.86387(10) 0.0261(5) Uani 1 1 d . . .
C41 C 0.2200(3) 0.27065(13) 0.82765(18) 0.0370(8) Uani 1 1 d . . .
H41A H 0.2325 0.2980 0.8664 0.055 Uiso 1 1 calc R . .
H41B H 0.1268 0.2621 0.8132 0.055 Uiso 1 1 calc R . .
H41C H 0.2534 0.2880 0.7891 0.055 Uiso 1 1 calc R . .
C42 C 0.2658(3) 0.16829(13) 0.77252(15) 0.0320(8) Uani 1 1 d . . .
H42A H 0.2833 0.1941 0.7358 0.048 Uiso 1 1 calc R . .
H42B H 0.1732 0.1577 0.7637 0.048 Uiso 1 1 calc R . .
H42C H 0.3189 0.1329 0.7737 0.048 Uiso 1 1 calc R . .
S3 S 0.09332(8) 0.05806(4) 0.87035(5) 0.0404(2) Uani 1 1 d . . .
O3 O 0.2338(2) 0.05677(11) 0.86498(15) 0.0639(8) Uani 1 1 d . . .
C43 C 0.0861(3) 0.07748(15) 0.95689(18) 0.0434(9) Uani 1 1 d . . .
H43A H 0.1419 0.0512 0.9887 0.065 Uiso 1 1 calc R . .
H43B H -0.0041 0.0743 0.9640 0.065 Uiso 1 1 calc R . .
H43C H 0.1165 0.1177 0.9656 0.065 Uiso 1 1 calc R . .
C44 C 0.0435(3) -0.01566(13) 0.87471(18) 0.0370(8) Uani 1 1 d . . .
H44A H 0.0479 -0.0353 0.8312 0.055 Uiso 1 1 calc R . .
H44B H -0.0463 -0.0169 0.8828 0.055 Uiso 1 1 calc R . .
H44C H 0.1015 -0.0354 0.9126 0.055 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
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
C4 N1 C1 110.4(2) . . ?
C7 N2 C10 110.4(2) . . ?
C17 N3 C14 110.7(2) . . ?
C21 N4 C24 110.6(2) . . ?
C33 N5 N6 109.6(2) . . ?
C33 N5 C32 127.5(3) . . ?
N6 N5 C32 122.5(2) . . ?
N7 N6 N5 107.7(2) . . ?
N6 N7 C34 108.5(2) . . ?
C2 C1 N1 106.6(2) . . ?
C2 C1 C25 130.9(2) . . ?
N1 C1 C25 122.5(2) . . ?
C1 C2 C3 108.6(2) . . ?
C4 C3 C2 107.4(2) . . ?
C3 C4 N1 107.0(2) . . ?
C3 C4 C5 130.5(3) . . ?
N1 C4 C5 122.4(2) . . ?
C4 C5 C7 112.9(2) . . ?
C4 C5 C6 109.3(2) . . ?
C7 C5 C6 108.0(2) . . ?
C4 C5 C28 109.2(2) . . ?
C7 C5 C28 108.2(2) . . ?
C6 C5 C28 109.2(2) . . ?
C8 C7 N2 106.9(2) . . ?
C8 C7 C5 128.6(3) . . ?
N2 C7 C5 124.5(2) . . ?
C7 C8 C9 108.1(2) . . ?
C10 C9 C8 108.4(2) . . ?
C9 C10 N2 106.2(3) . . ?
C9 C10 C11 130.5(2) . . ?
N2 C10 C11 123.3(2) . . ?
C10 C11 C14 111.2(2) . . ?
C10 C11 C12 111.0(2) . . ?
C14 C11 C12 110.9(2) . . ?
C10 C11 C13 108.5(2) . . ?
C14 C11 C13 108.0(2) . . ?
C12 C11 C13 107.1(2) . . ?
C15 C14 N3 106.3(2) . . ?
C15 C14 C11 129.8(2) . . ?
N3 C14 C11 123.8(2) . . ?
C14 C15 C16 107.9(3) . . ?
C17 C16 C15 108.2(3) . . ?
C16 C17 N3 106.9(2) . . ?
C16 C17 C18 129.0(3) . . ?
N3 C17 C18 123.9(2) . . ?
C21 C18 C17 112.4(2) . . ?
C21 C18 C19 109.0(2) . . ?
C17 C18 C19 108.1(2) . . ?
C21 C18 C20 109.0(2) . . ?
C17 C18 C20 108.1(2) . . ?
C19 C18 C20 110.2(2) . . ?
C38 C20 C18 115.2(2) . . ?
C22 C21 N4 107.1(2) . . ?
C22 C21 C18 131.5(2) . . ?
N4 C21 C18 121.1(2) . . ?
C21 C22 C23 107.5(2) . . ?
C24 C23 C22 107.9(2) . . ?
C23 C24 N4 106.9(2) . . ?
C23 C24 C25 130.6(2) . . ?
N4 C24 C25 122.5(2) . . ?
C24 C25 C1 111.2(2) . . ?
C24 C25 C26 108.1(2) . . ?
C1 C25 C26 108.4(2) . . ?
C24 C25 C27 110.8(2) . . ?
C1 C25 C27 110.1(2) . . ?
C26 C25 C27 108.1(2) . . ?
C29 C28 C5 114.8(2) . . ?
C30 C29 C28 113.4(2) . . ?
C31 C30 C29 112.3(2) . . ?
C30 C31 C32 113.8(2) . . ?
N5 C32 C31 110.6(2) . . ?
N5 C33 C34 105.7(2) . . ?
C33 C34 N7 108.5(3) . . ?
C33 C34 C35 128.5(3) . . ?
N7 C34 C35 122.5(3) . . ?
C34 C35 C36 111.8(2) . . ?
C37 C36 C35 114.5(2) . . ?
C36 C37 C38 112.6(2) . . ?
C37 C38 C20 113.4(2) . . ?
O1 S1 C39 106.04(14) . . ?
O1 S1 C40 105.02(13) . . ?
C39 S1 C40 97.41(15) . . ?
O2 S2 C41 105.85(13) . . ?
O2 S2 C42 106.99(13) . . ?
C41 S2 C42 97.06(15) . . ?
O3 S3 C44 106.59(15) . . ?
O3 S3 C43 107.05(16) . . ?
C44 S3 C43 97.24(16) . . ?
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
N1 C4 1.376(3) . ?
N1 C1 1.378(3) . ?
N2 C7 1.376(3) . ?
N2 C10 1.386(3) . ?
N3 C17 1.369(3) . ?
N3 C14 1.378(3) . ?
N4 C21 1.370(3) . ?
N4 C24 1.375(3) . ?
N5 C33 1.353(4) . ?
N5 N6 1.354(3) . ?
N5 C32 1.461(4) . ?
N6 N7 1.316(3) . ?
N7 C34 1.362(3) . ?
C1 C2 1.367(4) . ?
C1 C25 1.521(4) . ?
C2 C3 1.415(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.513(4) . ?
C5 C7 1.525(4) . ?
C5 C6 1.543(4) . ?
C5 C28 1.557(4) . ?
C7 C8 1.365(4) . ?
C8 C9 1.410(4) . ?
C9 C10 1.370(4) . ?
C10 C11 1.514(4) . ?
C11 C14 1.520(4) . ?
C11 C12 1.535(4) . ?
C11 C13 1.541(4) . ?
C14 C15 1.372(4) . ?
C15 C16 1.413(4) . ?
C16 C17 1.363(4) . ?
C17 C18 1.520(4) . ?
C18 C21 1.509(4) . ?
C18 C19 1.544(4) . ?
C18 C20 1.551(4) . ?
C20 C38 1.535(4) . ?
C21 C22 1.368(4) . ?
C22 C23 1.425(4) . ?
C23 C24 1.366(4) . ?
C24 C25 1.519(4) . ?
C25 C26 1.533(4) . ?
C25 C27 1.536(4) . ?
C28 C29 1.534(4) . ?
C29 C30 1.534(4) . ?
C30 C31 1.519(4) . ?
C31 C32 1.522(4) . ?
C33 C34 1.357(4) . ?
C34 C35 1.491(4) . ?
C35 C36 1.528(4) . ?
C36 C37 1.524(4) . ?
C37 C38 1.532(4) . ?
S1 O1 1.4976(19) . ?
S1 C39 1.785(3) . ?
S1 C40 1.787(3) . ?
S2 O2 1.5102(19) . ?
S2 C41 1.777(3) . ?
S2 C42 1.784(3) . ?
S3 O3 1.489(3) . ?
S3 C44 1.776(3) . ?
S3 C43 1.782(4) . ?
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 H901 O2 0.86(3) 2.17(3) 3.031(3) 176(3) 4_565
N2 H902 O1 0.85(3) 2.07(3) 2.905(3) 167(3) .
N3 H903 O1 0.82(3) 2.13(3) 2.927(3) 166(3) .
N4 H904 O2 0.86(3) 2.11(3) 2.974(3) 177(3) 4_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181032
