#------------------------------------------------------------------------------
#$Date: 2023-12-05 12:30:16 +0200 (Tue, 05 Dec 2023) $
#$Revision: 288032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/77/8107713.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_8107713
loop_
_publ_author_name
'Bhatt, Nilay'
'Bhatt, Pralav'
'Govender, Thavendran'
'Kruger, Hendrik G.'
'Maguire, Glenn E. M.'
_publ_section_title
;
 Crystal structure of bis(dicyclohexylammonium) 4-(2-carboxylatophenyl)-
 3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate,
 C37H62N4O5S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1515/ncrs-2014-0209
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C37 H62 N4 O5 S'
_chemical_formula_weight         674.97
_chemical_name_common
;
is(dicyclohexylammonium) 4-(2-carboxylato-
phenyl)-3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol
monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.277(2)
_cell_angle_beta                 104.928(2)
_cell_angle_gamma                111.714(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6902(4)
_cell_length_b                   12.9126(4)
_cell_length_c                   15.1755(5)
_cell_volume                     1859.08(12)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             736
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7120
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0999
_cod_data_source_file            Z-2015-053.cif
_cod_data_source_block           1
_cod_database_code               8107713
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uani 0.43762(3) 0.29764(2) 0.38158(2) 1.000 0.0236(1) . . . .
O1 O Uani 0.35380(10) 0.32619(8) 0.30342(6) 1.000 0.0342(3) . . . .
O2 O Uani 0.53880(10) 0.39518(7) 0.44842(6) 1.000 0.0336(3) . . . .
O3 O Uani 0.21060(10) -0.00350(8) 0.14224(7) 1.000 0.0365(3) . . . .
O4 O Uani -0.00660(10) -0.10243(8) 0.14925(6) 1.000 0.0318(3) . . . .
N1 N Uani 0.52170(10) 0.23212(9) 0.34641(7) 1.000 0.0264(3) . . . .
N2 N Uani 0.33740(10) 0.21791(9) 0.43647(7) 1.000 0.0255(3) . . . .
C1 C Uani 0.53340(10) 0.06310(10) 0.28480(10) 1.000 0.0310(4) . . . .
C2 C Uani 0.46080(10) 0.12000(10) 0.33007(8) 1.000 0.0229(3) . . . .
C3 C Uani 0.34210(10) 0.05370(10) 0.35635(8) 1.000 0.0215(3) . . . .
C4 C Uani 0.29280(10) 0.10550(10) 0.41427(8) 1.000 0.0231(3) . . . .
C5 C Uani 0.1910(2) 0.03640(10) 0.46270(10) 1.000 0.0337(4) . . . .
C6 C Uani 0.28640(10) -0.07220(10) 0.33417(8) 1.000 0.0213(3) . . . .
C7 C Uani 0.33740(10) -0.13420(10) 0.39692(8) 1.000 0.0262(3) . . . .
C8 C Uani 0.29270(10) -0.25000(10) 0.37798(9) 1.000 0.0297(4) . . . .
C9 C Uani 0.1925(2) -0.30710(10) 0.29520(10) 1.000 0.0350(4) . . . .
C10 C Uani 0.1372(2) -0.24820(10) 0.23322(9) 1.000 0.0333(4) . . . .
C11 C Uani 0.18410(10) -0.13120(10) 0.25071(8) 1.000 0.0230(3) . . . .
C12 C Uani 0.12570(10) -0.07280(10) 0.17576(8) 1.000 0.0253(3) . . . .
N3 N Uani 0.19250(10) 0.15251(9) 0.02883(7) 1.000 0.0248(3) . . . .
C13 C Uani 0.16330(10) 0.23960(10) 0.07881(8) 1.000 0.0266(3) . . . .
C14 C Uani 0.01630(10) 0.18380(10) 0.08928(9) 1.000 0.0317(4) . . . .
C15 C Uani -0.0180(2) 0.26940(10) 0.14010(10) 1.000 0.0390(5) . . . .
C16 C Uani -0.0065(2) 0.37060(10) 0.08950(10) 1.000 0.0421(5) . . . .
C17 C Uani 0.1402(2) 0.42590(10) 0.07820(10) 1.000 0.0424(5) . . . .
C18 C Uani 0.17760(10) 0.34130(10) 0.02830(10) 1.000 0.0311(4) . . . .
C19 C Uani 0.33250(10) 0.19020(10) 0.00981(9) 1.000 0.0270(3) . . . .
C20 C Uani 0.34370(10) 0.08830(10) -0.03604(9) 1.000 0.0319(4) . . . .
C21 C Uani 0.4836(2) 0.12330(10) -0.05840(10) 1.000 0.0398(5) . . . .
C22 C Uani 0.6080(2) 0.18090(10) 0.02710(10) 1.000 0.0431(5) . . . .
C23 C Uani 0.5951(2) 0.28020(10) 0.07600(10) 1.000 0.0426(5) . . . .
C24 C Uani 0.45450(10) 0.24580(10) 0.09750(10) 1.000 0.0344(4) . . . .
N4 N Uani 0.28340(10) 0.38034(9) 0.54691(7) 1.000 0.0229(3) . . . .
O5 O Uani -0.13760(10) -0.10290(10) 0.28340(10) 1.000 0.0563(4) . . . .
C25 C Uani 0.30830(10) 0.35550(10) 0.64449(8) 1.000 0.0261(3) . . . .
C26 C Uani 0.4586(2) 0.36270(10) 0.67780(10) 1.000 0.0348(4) . . . .
C27 C Uani 0.4905(2) 0.33840(10) 0.77670(10) 1.000 0.0434(5) . . . .
C28 C Uani 0.4668(2) 0.42000(10) 0.83910(10) 1.000 0.0469(5) . . . .
C29 C Uani 0.3166(2) 0.41260(10) 0.80610(10) 1.000 0.0416(5) . . . .
C30 C Uani 0.2813(2) 0.43600(10) 0.70644(9) 1.000 0.0320(4) . . . .
C31 C Uani 0.14410(10) 0.38580(10) 0.50045(8) 1.000 0.0231(3) . . . .
C32 C Uani 0.02110(10) 0.27700(10) 0.49980(9) 1.000 0.0293(4) . . . .
C33 C Uani -0.11860(10) 0.28420(10) 0.44945(9) 1.000 0.0322(4) . . . .
C34 C Uani -0.12280(10) 0.31230(10) 0.35242(9) 1.000 0.0310(4) . . . .
C35 C Uani 0.00220(10) 0.41970(10) 0.35420(9) 1.000 0.0276(4) . . . .
C36 C Uani 0.14180(10) 0.41190(10) 0.40312(8) 1.000 0.0253(3) . . . .
C37 C Uani -0.1294(2) 0.0082(2) 0.29300(10) 1.000 0.0566(6) . . . .
H1A H Uiso 0.61210 0.12030 0.26970 1.000 0.0470 . . . .
H1B H Uiso 0.46630 0.01370 0.22820 1.000 0.0470 . . . .
H1C H Uiso 0.56900 0.01820 0.32720 1.000 0.0470 . . . .
H5A H Uiso 0.23630 -0.00240 0.50600 1.000 0.0500 . . . .
H5B H Uiso 0.10760 -0.01940 0.41710 1.000 0.0500 . . . .
H5C H Uiso 0.16280 0.08600 0.49650 1.000 0.0500 . . . .
H7 H Uiso 0.40490 -0.09550 0.45430 1.000 0.0310 . . . .
H8 H Uiso 0.33020 -0.28990 0.42130 1.000 0.0360 . . . .
H9 H Uiso 0.16190 -0.38650 0.28100 1.000 0.0420 . . . .
H10 H Uiso 0.06580 -0.28830 0.17770 1.000 0.0400 . . . .
H3A H Uiso 0.187(2) 0.0940(10) 0.0650(10) 1.000 0.034(4) . . . .
H3B H Uiso 0.122(2) 0.1240(10) -0.0280(10) 1.000 0.033(4) . . . .
H13 H Uiso 0.23280 0.26570 0.14170 1.000 0.0320 . . . .
H14A H Uiso 0.01130 0.11990 0.12420 1.000 0.0380 . . . .
H14B H Uiso -0.05350 0.15380 0.02760 1.000 0.0380 . . . .
H15A H Uiso -0.11480 0.23300 0.14520 1.000 0.0470 . . . .
H15B H Uiso 0.04790 0.29500 0.20330 1.000 0.0470 . . . .
H16A H Uiso -0.07750 0.34590 0.02810 1.000 0.0500 . . . .
H16B H Uiso -0.02610 0.42610 0.12470 1.000 0.0500 . . . .
H17A H Uiso 0.21010 0.45710 0.13970 1.000 0.0510 . . . .
H17B H Uiso 0.14430 0.48910 0.04260 1.000 0.0510 . . . .
H18A H Uiso 0.11410 0.31610 -0.03560 1.000 0.0370 . . . .
H18B H Uiso 0.27540 0.37800 0.02540 1.000 0.0370 . . . .
H19 H Uiso 0.33620 0.24630 -0.03410 1.000 0.0320 . . . .
H20A H Uiso 0.26480 0.05460 -0.09350 1.000 0.0380 . . . .
H20B H Uiso 0.33700 0.03080 0.00570 1.000 0.0380 . . . .
H21A H Uiso 0.49130 0.05580 -0.08560 1.000 0.0480 . . . .
H21B H Uiso 0.48600 0.17540 -0.10470 1.000 0.0480 . . . .
H22A H Uiso 0.69620 0.20790 0.00920 1.000 0.0520 . . . .
H22B H Uiso 0.61310 0.12570 0.06990 1.000 0.0520 . . . .
H23A H Uiso 0.60410 0.34020 0.03650 1.000 0.0510 . . . .
H23B H Uiso 0.67290 0.31140 0.13420 1.000 0.0510 . . . .
H24A H Uiso 0.44980 0.19250 0.14280 1.000 0.0410 . . . .
H24B H Uiso 0.44690 0.31320 0.12500 1.000 0.0410 . . . .
H4A H Uiso 0.293(2) 0.3240(10) 0.5100(10) 1.000 0.032(4) . . . .
H4B H Uiso 0.350(2) 0.4470(10) 0.5470(10) 1.000 0.032(4) . . . .
H25 H Uiso 0.24240 0.27670 0.64430 1.000 0.0310 . . . .
H26A H Uiso 0.52510 0.43900 0.67470 1.000 0.0420 . . . .
H26B H Uiso 0.47080 0.30730 0.63740 1.000 0.0420 . . . .
H27A H Uiso 0.42880 0.26010 0.77880 1.000 0.0520 . . . .
H27B H Uiso 0.58950 0.34600 0.79880 1.000 0.0520 . . . .
H28A H Uiso 0.48630 0.40230 0.90280 1.000 0.0560 . . . .
H28B H Uiso 0.53310 0.49790 0.84000 1.000 0.0560 . . . .
H29A H Uiso 0.30480 0.46820 0.84660 1.000 0.0500 . . . .
H29B H Uiso 0.25060 0.33650 0.80980 1.000 0.0500 . . . .
H30A H Uiso 0.18130 0.42570 0.68460 1.000 0.0380 . . . .
H30B H Uiso 0.34030 0.51490 0.70350 1.000 0.0380 . . . .
H31 H Uiso 0.13610 0.44910 0.53550 1.000 0.0280 . . . .
H32A H Uiso 0.02300 0.26450 0.56400 1.000 0.0350 . . . .
H32B H Uiso 0.03000 0.21240 0.46860 1.000 0.0350 . . . .
H33A H Uiso -0.19700 0.21130 0.44580 1.000 0.0390 . . . .
H33B H Uiso -0.13230 0.34290 0.48520 1.000 0.0390 . . . .
H34A H Uiso -0.12150 0.24900 0.31420 1.000 0.0370 . . . .
H34B H Uiso -0.21140 0.32200 0.32400 1.000 0.0370 . . . .
H35A H Uiso -0.00520 0.48440 0.38630 1.000 0.0330 . . . .
H35B H Uiso 0.00010 0.43310 0.29020 1.000 0.0330 . . . .
H36A H Uiso 0.15390 0.35180 0.36800 1.000 0.0300 . . . .
H36B H Uiso 0.22070 0.48420 0.40600 1.000 0.0300 . . . .
H5 H Uiso -0.099(2) -0.112(2) 0.2420(10) 1.000 0.061(6) . . . .
H37A H Uiso -0.14250 0.02660 0.35230 1.000 0.0850 . . . .
H37B H Uiso -0.20310 0.01550 0.24280 1.000 0.0850 . . . .
H37C H Uiso -0.03690 0.06020 0.29050 1.000 0.0850 . . . .
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 113.32(6) . . . yes
O1 S1 N1 109.36(6) . . . yes
O1 S1 N2 110.04(6) . . . yes
O2 S1 N1 108.49(6) . . . yes
O2 S1 N2 106.11(6) . . . yes
N1 S1 N2 109.42(6) . . . yes
S1 N1 C2 117.22(9) . . . yes
S1 N2 C4 117.67(9) . . . yes
N1 C2 C1 115.23(11) . . . yes
N1 C2 C3 125.19(11) . . . yes
C1 C2 C3 119.48(11) . . . no
C2 C3 C4 119.01(11) . . . no
C2 C3 C6 119.07(11) . . . no
C4 C3 C6 121.19(11) . . . no
N2 C4 C3 124.26(11) . . . yes
N2 C4 C5 114.81(11) . . . yes
C3 C4 C5 120.78(11) . . . no
C3 C6 C7 120.07(10) . . . no
C3 C6 C11 121.78(11) . . . no
C7 C6 C11 118.14(11) . . . no
C6 C7 C8 122.05(11) . . . no
C7 C8 C9 119.23(12) . . . no
C8 C9 C10 119.84(12) . . . no
C9 C10 C11 121.31(13) . . . no
C6 C11 C10 119.37(12) . . . no
C6 C11 C12 122.88(11) . . . no
C10 C11 C12 117.70(11) . . . no
O3 C12 O4 125.15(12) . . . yes
O3 C12 C11 117.70(11) . . . yes
O4 C12 C11 117.06(11) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
C13 N3 C19 117.00(10) . . . yes
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C5 H5A 109.00 . . . no
C6 C7 H7 119.00 . . . no
C8 C7 H7 119.00 . . . no
C9 C8 H8 120.00 . . . no
C7 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C19 N3 H3A 107.2(13) . . . no
C13 N3 H3A 107.4(11) . . . no
C13 N3 H3B 108.0(12) . . . no
C19 N3 H3B 107.7(12) . . . no
H3A N3 H3B 109.4(12) . . . no
N3 C13 C14 108.01(10) . . . yes
N3 C13 C18 111.50(10) . . . yes
C14 C13 C18 111.51(10) . . . no
C13 C14 C15 109.89(11) . . . no
C14 C15 C16 110.93(13) . . . no
C15 C16 C17 110.52(16) . . . no
C16 C17 C18 111.21(11) . . . no
C13 C18 C17 110.32(11) . . . no
N3 C19 C20 108.42(10) . . . yes
C20 C19 C24 110.94(10) . . . no
N3 C19 C24 111.83(10) . . . yes
C19 C20 C21 110.19(10) . . . no
C20 C21 C22 111.61(13) . . . no
C21 C22 C23 111.39(16) . . . no
C22 C23 C24 111.83(12) . . . no
C19 C24 C23 110.40(11) . . . no
C25 N4 C31 117.47(10) . . . yes
C14 C13 H13 109.00 . . . no
C18 C13 H13 109.00 . . . no
N3 C13 H13 109.00 . . . no
C13 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
C15 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C13 C14 H14A 110.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C16 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
C16 C15 H15A 110.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16A 110.00 . . . no
C16 C17 H17B 109.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
H17A C17 H17B 108.00 . . . no
C16 C17 H17A 109.00 . . . no
C13 C18 H18A 110.00 . . . no
C13 C18 H18B 110.00 . . . no
C17 C18 H18B 110.00 . . . no
H18A C18 H18B 108.00 . . . no
C17 C18 H18A 110.00 . . . no
C20 C19 H19 109.00 . . . no
C24 C19 H19 109.00 . . . no
N3 C19 H19 109.00 . . . no
C19 C20 H20B 110.00 . . . no
C21 C20 H20A 110.00 . . . no
C19 C20 H20A 110.00 . . . no
H20A C20 H20B 108.00 . . . no
C21 C20 H20B 110.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C22 C21 H21B 109.00 . . . no
H21A C21 H21B 108.00 . . . no
C22 C21 H21A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C21 C22 H22A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C22 C23 H23A 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C24 C23 H23B 109.00 . . . no
C19 C24 H24A 110.00 . . . no
C19 C24 H24B 110.00 . . . no
C23 C24 H24B 110.00 . . . no
H24A C24 H24B 108.00 . . . no
C23 C24 H24A 110.00 . . . no
C31 N4 H4A 107.4(12) . . . no
C25 N4 H4A 108.3(9) . . . no
C25 N4 H4B 107.7(9) . . . no
C31 N4 H4B 107.0(12) . . . no
H4A N4 H4B 108.8(16) . . . no
N4 C25 C26 107.32(10) . . . yes
N4 C25 C30 111.49(10) . . . yes
C26 C25 C30 112.15(12) . . . no
C25 C26 C27 109.87(15) . . . no
C26 C27 C28 110.35(13) . . . no
C27 C28 C29 111.13(13) . . . no
C28 C29 C30 110.81(16) . . . no
C25 C30 C29 109.77(13) . . . no
N4 C31 C32 111.60(10) . . . yes
C32 C31 C36 111.65(10) . . . no
N4 C31 C36 108.59(10) . . . yes
C31 C32 C33 110.15(10) . . . no
C32 C33 C34 111.87(10) . . . no
C33 C34 C35 111.10(10) . . . no
C34 C35 C36 111.49(10) . . . no
C31 C36 C35 110.03(10) . . . no
C37 O5 H5 109.5(16) . . . no
C26 C25 H25 109.00 . . . no
C30 C25 H25 109.00 . . . no
N4 C25 H25 109.00 . . . no
C25 C26 H26B 110.00 . . . no
C27 C26 H26A 110.00 . . . no
C27 C26 H26B 110.00 . . . no
H26A C26 H26B 108.00 . . . no
C25 C26 H26A 110.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 110.00 . . . no
C28 C27 H27B 110.00 . . . no
H27A C27 H27B 108.00 . . . no
C28 C27 H27A 110.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C29 C28 H28B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
C29 C28 H28A 109.00 . . . no
C28 C29 H29B 110.00 . . . no
C30 C29 H29A 109.00 . . . no
C30 C29 H29B 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C28 C29 H29A 110.00 . . . no
C25 C30 H30A 110.00 . . . no
C25 C30 H30B 110.00 . . . no
C29 C30 H30B 110.00 . . . no
H30A C30 H30B 108.00 . . . no
C29 C30 H30A 110.00 . . . no
C32 C31 H31 108.00 . . . no
C36 C31 H31 108.00 . . . no
N4 C31 H31 108.00 . . . no
C31 C32 H32B 110.00 . . . no
C33 C32 H32A 110.00 . . . no
C31 C32 H32A 110.00 . . . no
H32A C32 H32B 108.00 . . . no
C33 C32 H32B 110.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C34 C33 H33A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C33 C34 H34A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C36 C35 H35A 109.00 . . . no
C34 C35 H35A 109.00 . . . no
H35A C35 H35B 108.00 . . . no
C36 C35 H35B 109.00 . . . no
C31 C36 H36A 110.00 . . . no
C31 C36 H36B 110.00 . . . no
C35 C36 H36B 110.00 . . . no
H36A C36 H36B 108.00 . . . no
C35 C36 H36A 110.00 . . . no
O5 C37 H37A 109.00 . . . no
O5 C37 H37B 110.00 . . . no
O5 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4413(10) . . yes
S1 O2 1.4527(9) . . yes
S1 N1 1.6070(12) . . yes
S1 N2 1.6166(11) . . yes
O3 C12 1.2475(16) . . yes
O4 C12 1.2660(17) . . yes
N1 C2 1.3313(16) . . yes
N2 C4 1.3469(16) . . yes
C1 C2 1.5069(18) . . no
C2 C3 1.4093(17) . . no
C3 C4 1.3966(17) . . no
C3 C6 1.4992(17) . . no
C4 C5 1.505(2) . . no
C6 C7 1.4004(17) . . no
C6 C11 1.4049(17) . . no
C7 C8 1.3832(17) . . no
C8 C9 1.385(2) . . no
C9 C10 1.384(2) . . no
C10 C11 1.3940(17) . . no
C11 C12 1.5175(17) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
N3 C13 1.5004(16) . . yes
N3 C19 1.5016(17) . . yes
C5 H5C 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
N3 H3B 0.939(16) . . no
N3 H3A 0.945(13) . . no
C13 C18 1.5255(18) . . no
C13 C14 1.5211(17) . . no
C14 C15 1.526(2) . . no
C15 C16 1.5238(18) . . no
C16 C17 1.523(3) . . no
C17 C18 1.530(2) . . no
C19 C24 1.5246(19) . . no
C19 C20 1.5220(17) . . no
C20 C21 1.526(2) . . no
C21 C22 1.519(2) . . no
C22 C23 1.524(2) . . no
C23 C24 1.527(2) . . no
N4 C25 1.5048(16) . . yes
N4 C31 1.5034(17) . . yes
C13 H13 1.0000 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16B 0.9900 . . no
C16 H16A 0.9900 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18B 0.9900 . . no
C18 H18A 0.9900 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22B 0.9900 . . no
C22 H22A 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24B 0.9900 . . no
C24 H24A 0.9900 . . no
N4 H4B 0.891(15) . . no
N4 H4A 0.952(17) . . no
O5 C37 1.404(3) . . yes
C25 C30 1.527(2) . . no
C25 C26 1.521(2) . . no
C26 C27 1.523(2) . . no
C27 C28 1.521(2) . . no
C28 C29 1.519(3) . . no
C29 C30 1.5322(19) . . no
C31 C32 1.5258(17) . . no
C31 C36 1.5241(17) . . no
C32 C33 1.5308(18) . . no
C33 C34 1.5239(18) . . no
C34 C35 1.5221(17) . . no
C35 C36 1.5280(17) . . no
O5 H5 0.86(2) . . no
C25 H25 1.0000 . . no
C26 H26B 0.9900 . . no
C26 H26A 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28B 0.9900 . . no
C28 H28A 0.9900 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30B 0.9900 . . no
C30 H30A 0.9900 . . no
C31 H31 1.0000 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34B 0.9900 . . no
C34 H34A 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36B 0.9900 . . no
C36 H36A 0.9900 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
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
_geom_hbond_publ_flag
N3 H3A O3 0.945(13) 1.795(14) 2.7295(15) 169.6(17) . yes
N3 H3B O4 0.939(16) 1.876(16) 2.7954(14) 165.5(12) 2_555 yes
N4 H4A N2 0.952(17) 1.995(18) 2.9422(16) 173.2(17) . yes
N4 H4B O2 0.891(15) 1.930(13) 2.8031(14) 166(2) 2_666 yes
O5 H5 O4 0.86(2) 1.90(2) 2.7512(17) 169(2) . yes
C13 H13 O1 1.0000 2.4000 3.3840(15) 167.00 . yes
C25 H25 O5 1.0000 2.5400 3.4748(17) 155.00 2_556 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C2 -92.75(10) . . . . no
O2 S1 N1 C2 143.20(9) . . . . no
N2 S1 N1 C2 27.85(11) . . . . no
O1 S1 N2 C4 93.64(10) . . . . no
O2 S1 N2 C4 -143.41(10) . . . . no
N1 S1 N2 C4 -26.55(11) . . . . no
S1 N1 C2 C1 171.81(9) . . . . no
S1 N1 C2 C3 -11.98(16) . . . . no
S1 N2 C4 C3 8.98(17) . . . . no
S1 N2 C4 C5 -175.47(10) . . . . no
N1 C2 C3 C4 -8.85(19) . . . . no
N1 C2 C3 C6 -179.17(11) . . . . no
C1 C2 C3 C4 167.22(11) . . . . no
C1 C2 C3 C6 -3.11(17) . . . . no
C2 C3 C4 N2 10.41(18) . . . . no
C2 C3 C4 C5 -164.89(12) . . . . no
C6 C3 C4 N2 -179.48(11) . . . . no
C6 C3 C4 C5 5.22(18) . . . . no
C2 C3 C6 C7 89.61(14) . . . . no
C2 C3 C6 C11 -89.66(15) . . . . no
C4 C3 C6 C7 -80.50(15) . . . . no
C4 C3 C6 C11 100.23(14) . . . . no
C3 C6 C7 C8 -177.69(11) . . . . no
C11 C6 C7 C8 1.61(18) . . . . no
C3 C6 C11 C10 179.28(14) . . . . no
C3 C6 C11 C12 2.00(18) . . . . no
C7 C6 C11 C10 0.0(2) . . . . no
C7 C6 C11 C12 -177.29(11) . . . . no
C6 C7 C8 C9 -1.2(2) . . . . no
C7 C8 C9 C10 -0.8(3) . . . . no
C8 C9 C10 C11 2.4(3) . . . . no
C9 C10 C11 C6 -2.0(3) . . . . no
C9 C10 C11 C12 175.42(16) . . . . no
C6 C11 C12 O3 58.96(16) . . . . no
C6 C11 C12 O4 -124.26(13) . . . . no
C10 C11 C12 O3 -118.36(15) . . . . no
C10 C11 C12 O4 58.42(17) . . . . no
C19 N3 C13 C14 179.20(10) . . . . no
C19 N3 C13 C18 56.35(13) . . . . no
C13 N3 C19 C20 176.82(10) . . . . no
C13 N3 C19 C24 54.19(13) . . . . no
N3 C13 C14 C15 179.88(10) . . . . no
C18 C13 C14 C15 -57.28(14) . . . . no
N3 C13 C18 C17 177.21(11) . . . . no
C14 C13 C18 C17 56.38(15) . . . . no
C13 C14 C15 C16 57.56(17) . . . . no
C14 C15 C16 C17 -57.38(16) . . . . no
C15 C16 C17 C18 56.38(15) . . . . no
C16 C17 C18 C13 -55.66(15) . . . . no
N3 C19 C20 C21 178.88(10) . . . . no
C24 C19 C20 C21 -57.96(14) . . . . no
N3 C19 C24 C23 178.50(10) . . . . no
C20 C19 C24 C23 57.32(13) . . . . no
C19 C20 C21 C22 56.45(14) . . . . no
C20 C21 C22 C23 -54.42(15) . . . . no
C21 C22 C23 C24 53.80(16) . . . . no
C22 C23 C24 C19 -55.11(15) . . . . no
C31 N4 C25 C26 -176.09(10) . . . . no
C31 N4 C25 C30 -52.91(15) . . . . no
C25 N4 C31 C32 -56.59(13) . . . . no
C25 N4 C31 C36 179.91(10) . . . . no
N4 C25 C26 C27 179.94(10) . . . . no
C30 C25 C26 C27 57.16(13) . . . . no
N4 C25 C30 C29 -176.51(12) . . . . no
C26 C25 C30 C29 -56.13(16) . . . . no
C25 C26 C27 C28 -57.19(16) . . . . no
C26 C27 C28 C29 58.10(17) . . . . no
C27 C28 C29 C30 -57.36(14) . . . . no
C28 C29 C30 C25 55.51(15) . . . . no
N4 C31 C32 C33 -178.27(10) . . . . no
C36 C31 C32 C33 -56.53(13) . . . . no
N4 C31 C36 C35 -179.22(9) . . . . no
C32 C31 C36 C35 57.32(13) . . . . no
C31 C32 C33 C34 54.99(13) . . . . no
C32 C33 C34 C35 -54.76(13) . . . . no
C33 C34 C35 C36 55.41(13) . . . . no
C34 C35 C36 C31 -56.44(13) . . . . no
