#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206201.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_7206201
loop_
_publ_author_name
'Nauha, Elisa'
'Ojala, Antti'
'Nissinen, Maija'
'Saxell, Heidi'
_publ_section_title
;
 Comparison of the polymorphs and solvates of two analogous
 fungicides---a case study of the applicability of a supramolecular
 synthon approach in crystal engineering
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4956
_journal_paper_doi               10.1039/c1ce05077j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C14 H18 N4 O4 S2'
_chemical_formula_sum            'C14 H18 N4 O4 S2'
_chemical_formula_weight         370.44
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.293(3)
_cell_angle_beta                 100.405(4)
_cell_angle_gamma                113.044(4)
_cell_formula_units_Z            4
_cell_length_a                   10.7333(5)
_cell_length_b                   11.8079(7)
_cell_length_c                   16.2174(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1829.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8675
_diffrn_reflns_theta_full        66.76
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo (Otwinowski, Borek, Majewski & Minor,2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+1.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                4201
_reflns_number_total             6132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05077j.txt
_cod_data_source_block           TE-formIII
_cod_original_cell_volume        1829.85(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.58794(10) 0.74122(9) 0.33336(7) 0.0345(3) Uani 1 1 d . . .
S2 S 0.08044(10) 0.69273(10) 0.06405(7) 0.0350(3) Uani 1 1 d . . .
S3 S 0.59467(11) 0.39289(10) 0.36743(8) 0.0448(3) Uani 1 1 d . . .
S4 S 0.97152(11) 0.29086(13) 0.20458(8) 0.0516(4) Uani 1 1 d . . .
O1 O 0.1844(3) 0.5051(2) 0.40425(18) 0.0344(7) Uani 1 1 d . . .
O2 O 0.2882(3) 0.3721(2) 0.41772(19) 0.0378(7) Uani 1 1 d . . .
O3 O 0.3278(3) 0.4910(3) 0.19094(19) 0.0477(8) Uani 1 1 d . . .
O4 O 0.2007(3) 0.3430(2) 0.07501(17) 0.0358(7) Uani 1 1 d . . .
O5 O 1.0077(3) 0.6415(3) 0.30954(19) 0.0393(7) Uani 1 1 d . . .
O6 O 0.8902(3) 0.7610(2) 0.2809(2) 0.0391(7) Uani 1 1 d . . .
O7 O 0.5050(3) 0.1569(4) 0.0916(2) 0.0581(10) Uani 1 1 d . . .
O8 O 0.5817(3) 0.2060(4) -0.02648(19) 0.0590(10) Uani 1 1 d . . .
N1 N 0.4089(3) 0.5580(3) 0.3894(2) 0.0314(8) Uani 1 1 d . . .
H1N H 0.464(4) 0.526(4) 0.387(3) 0.038 Uiso 1 1 d . . .
N2 N 0.3404(3) 0.7143(3) 0.3574(2) 0.0276(7) Uani 1 1 d . . .
H2N H 0.270(4) 0.677(4) 0.379(3) 0.033 Uiso 1 1 d . . .
N3 N 0.2931(3) 0.7010(3) 0.1835(2) 0.0321(8) Uani 1 1 d . . .
H3N H 0.330(4) 0.663(4) 0.204(3) 0.039 Uiso 1 1 d . . .
N4 N 0.1806(4) 0.5225(3) 0.0827(2) 0.0339(8) Uani 1 1 d . . .
H4N H 0.113(4) 0.481(4) 0.042(3) 0.041 Uiso 1 1 d . . .
N5 N 0.7817(4) 0.5826(3) 0.3212(2) 0.0378(9) Uani 1 1 d . . .
H5N H 0.711(5) 0.603(4) 0.315(3) 0.045 Uiso 1 1 d . . .
N6 N 0.8465(3) 0.4235(3) 0.3507(2) 0.0330(8) Uani 1 1 d . . .
H6N H 0.929(5) 0.471(4) 0.342(3) 0.040 Uiso 1 1 d . . .
N7 N 0.7144(4) 0.1990(3) 0.2265(2) 0.0338(8) Uani 1 1 d . . .
H7N H 0.629(5) 0.177(4) 0.206(3) 0.041 Uiso 1 1 d . . .
N8 N 0.7367(4) 0.2335(4) 0.0910(2) 0.0447(10) Uani 1 1 d . . .
H8N H 0.797(5) 0.265(5) 0.063(3) 0.054 Uiso 1 1 d . . .
C1 C 0.1824(5) 0.1623(4) 0.4373(3) 0.0515(13) Uani 1 1 d . . .
H1A H 0.1964 0.1352 0.3820 0.077 Uiso 1 1 calc R . .
H1B H 0.0996 0.0972 0.4482 0.077 Uiso 1 1 calc R . .
H1C H 0.2642 0.1767 0.4823 0.077 Uiso 1 1 calc R . .
C2 C 0.1630(4) 0.2803(4) 0.4362(3) 0.0408(11) Uani 1 1 d . . .
H2A H 0.0795 0.2667 0.3917 0.049 Uiso 1 1 calc R . .
H2B H 0.1509 0.3098 0.4921 0.049 Uiso 1 1 calc R . .
C3 C 0.2825(4) 0.4804(4) 0.4042(3) 0.0318(9) Uani 1 1 d . . .
C4 C 0.4378(4) 0.6696(4) 0.3618(2) 0.0291(9) Uani 1 1 d . . .
C5 C 0.3539(4) 0.8253(3) 0.3227(2) 0.0271(9) Uani 1 1 d . . .
C6 C 0.3920(4) 0.9368(4) 0.3764(3) 0.0298(9) Uani 1 1 d . . .
H6 H 0.4099 0.9407 0.4364 0.036 Uiso 1 1 calc R . .
C7 C 0.4041(4) 1.0430(4) 0.3430(3) 0.0345(9) Uani 1 1 d . . .
H7 H 0.4306 1.1200 0.3800 0.041 Uiso 1 1 calc R . .
C8 C 0.3774(4) 1.0372(4) 0.2554(3) 0.0359(10) Uani 1 1 d . . .
H8 H 0.3851 1.1103 0.2325 0.043 Uiso 1 1 calc R . .
C9 C 0.3394(4) 0.9251(4) 0.2011(3) 0.0330(9) Uani 1 1 d . . .
H9 H 0.3231 0.9217 0.1412 0.040 Uiso 1 1 calc R . .
C10 C 0.3254(4) 0.8174(3) 0.2349(2) 0.0278(9) Uani 1 1 d . . .
C11 C 0.1918(4) 0.6401(4) 0.1144(2) 0.0294(9) Uani 1 1 d . . .
C12 C 0.2438(4) 0.4541(4) 0.1230(3) 0.0343(9) Uani 1 1 d . . .
C13 C 0.2441(5) 0.2540(4) 0.1147(3) 0.0407(10) Uani 1 1 d . . .
H13A H 0.2303 0.2544 0.1735 0.049 Uiso 1 1 calc R . .
H13B H 0.3437 0.2757 0.1170 0.049 Uiso 1 1 calc R . .
C14 C 0.1552(5) 0.1289(4) 0.0606(3) 0.0508(12) Uani 1 1 d . . .
H14A H 0.0572 0.1077 0.0602 0.076 Uiso 1 1 calc R . .
H14B H 0.1822 0.0657 0.0836 0.076 Uiso 1 1 calc R . .
H14C H 0.1676 0.1308 0.0022 0.076 Uiso 1 1 calc R . .
C15 C 0.9688(5) 0.9517(4) 0.2286(3) 0.0548(14) Uani 1 1 d . . .
H15A H 0.8958 0.9143 0.1757 0.082 Uiso 1 1 calc R . .
H15B H 1.0496 1.0193 0.2177 0.082 Uiso 1 1 calc R . .
H15C H 0.9332 0.9855 0.2717 0.082 Uiso 1 1 calc R . .
C16 C 1.0111(4) 0.8545(4) 0.2600(3) 0.0377(10) Uani 1 1 d . . .
H16A H 1.0413 0.8155 0.2154 0.045 Uiso 1 1 calc R . .
H16B H 1.0895 0.8924 0.3111 0.045 Uiso 1 1 calc R . .
C17 C 0.9049(4) 0.6607(4) 0.3042(3) 0.0319(9) Uani 1 1 d . . .
C18 C 0.7491(4) 0.4671(4) 0.3455(3) 0.0333(9) Uani 1 1 d . . .
C19 C 0.8231(4) 0.3042(3) 0.3752(3) 0.0294(9) Uani 1 1 d . . .
C20 C 0.8622(4) 0.2985(4) 0.4600(3) 0.0341(9) Uani 1 1 d . . .
H20 H 0.9052 0.3731 0.5016 0.041 Uiso 1 1 calc R . .
C21 C 0.8385(4) 0.1828(4) 0.4846(3) 0.0373(10) Uani 1 1 d . . .
H21 H 0.8654 0.1785 0.5429 0.045 Uiso 1 1 calc R . .
C22 C 0.7763(4) 0.0756(4) 0.4242(3) 0.0347(10) Uani 1 1 d . . .
H22 H 0.7603 -0.0029 0.4410 0.042 Uiso 1 1 calc R . .
C23 C 0.7367(4) 0.0807(4) 0.3392(3) 0.0333(9) Uani 1 1 d . . .
H23 H 0.6930 0.0060 0.2978 0.040 Uiso 1 1 calc R . .
C24 C 0.7611(4) 0.1954(4) 0.3145(3) 0.0296(9) Uani 1 1 d . . .
C25 C 0.7989(4) 0.2375(4) 0.1750(3) 0.0362(10) Uani 1 1 d . . .
C26 C 0.5977(5) 0.1948(5) 0.0549(3) 0.0459(12) Uani 1 1 d . . .
C27 C 0.4413(5) 0.1771(6) -0.0748(3) 0.0667(17) Uani 1 1 d . . .
H27A H 0.3722 0.1168 -0.0492 0.080 Uiso 1 1 calc R . .
H27B H 0.4283 0.1382 -0.1342 0.080 Uiso 1 1 calc R . .
C28 C 0.4188(6) 0.2930(7) -0.0741(4) 0.087(2) Uani 1 1 d . . .
H28A H 0.4211 0.3260 -0.0159 0.131 Uiso 1 1 calc R . .
H28B H 0.3279 0.2745 -0.1114 0.131 Uiso 1 1 calc R . .
H28C H 0.4924 0.3553 -0.0946 0.131 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C2 115.1(3) . . ?
C12 O4 C13 115.5(3) . . ?
C17 O6 C16 116.0(3) . . ?
C26 O8 C27 117.3(4) . . ?
C4 N1 C3 125.9(3) . . ?
C4 N1 H1N 117(3) . . ?
C3 N1 H1N 115(3) . . ?
C4 N2 C5 121.9(3) . . ?
C4 N2 H2N 118(3) . . ?
C5 N2 H2N 120(3) . . ?
C11 N3 C10 129.1(3) . . ?
C11 N3 H3N 116(3) . . ?
C10 N3 H3N 114(3) . . ?
C12 N4 C11 127.2(3) . . ?
C12 N4 H4N 114(3) . . ?
C11 N4 H4N 116(3) . . ?
C17 N5 C18 128.0(4) . . ?
C17 N5 H5N 120(3) . . ?
C18 N5 H5N 112(3) . . ?
C18 N6 C19 120.9(3) . . ?
C18 N6 H6N 119(3) . . ?
C19 N6 H6N 119(3) . . ?
C25 N7 C24 123.6(3) . . ?
C25 N7 H7N 117(3) . . ?
C24 N7 H7N 120(3) . . ?
C26 N8 C25 127.8(4) . . ?
C26 N8 H8N 121(3) . . ?
C25 N8 H8N 111(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C1 106.7(3) . . ?
O2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 O2 125.7(4) . . ?
O1 C3 N1 126.1(4) . . ?
O2 C3 N1 108.2(3) . . ?
N2 C4 N1 117.0(3) . . ?
N2 C4 S1 123.3(3) . . ?
N1 C4 S1 119.7(3) . . ?
C6 C5 C10 120.9(3) . . ?
C6 C5 N2 120.1(3) . . ?
C10 C5 N2 119.0(3) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 119.2(4) . . ?
C5 C10 N3 117.9(3) . . ?
C9 C10 N3 122.8(4) . . ?
N3 C11 N4 115.1(3) . . ?
N3 C11 S2 126.0(3) . . ?
N4 C11 S2 119.0(3) . . ?
O3 C12 O4 125.2(4) . . ?
O3 C12 N4 125.2(4) . . ?
O4 C12 N4 109.5(3) . . ?
O4 C13 C14 106.2(3) . . ?
O4 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
O4 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C15 107.3(3) . . ?
O6 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
O6 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O5 C17 O6 126.0(4) . . ?
O5 C17 N5 125.8(4) . . ?
O6 C17 N5 108.3(3) . . ?
N6 C18 N5 116.5(3) . . ?
N6 C18 S3 124.3(3) . . ?
N5 C18 S3 119.2(3) . . ?
C20 C19 C24 120.0(3) . . ?
C20 C19 N6 119.4(4) . . ?
C24 C19 N6 120.7(3) . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 N7 119.2(4) . . ?
C19 C24 N7 120.6(3) . . ?
N7 C25 N8 116.5(4) . . ?
N7 C25 S4 124.4(3) . . ?
N8 C25 S4 119.1(3) . . ?
O7 C26 O8 125.7(4) . . ?
O7 C26 N8 125.3(4) . . ?
O8 C26 N8 109.0(4) . . ?
O8 C27 C28 109.8(5) . . ?
O8 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O8 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
S1 C4 1.673(4) . ?
S2 C11 1.674(4) . ?
S3 C18 1.666(4) . ?
S4 C25 1.664(4) . ?
O1 C3 1.197(5) . ?
O2 C3 1.340(5) . ?
O2 C2 1.461(5) . ?
O3 C12 1.209(5) . ?
O4 C12 1.321(5) . ?
O4 C13 1.462(5) . ?
O5 C17 1.201(5) . ?
O6 C17 1.333(4) . ?
O6 C16 1.458(4) . ?
O7 C26 1.208(5) . ?
O8 C26 1.325(5) . ?
O8 C27 1.457(5) . ?
N1 C4 1.368(5) . ?
N1 C3 1.387(5) . ?
N1 H1N 0.82(4) . ?
N2 C4 1.339(5) . ?
N2 C5 1.439(5) . ?
N2 H2N 0.86(4) . ?
N3 C11 1.325(5) . ?
N3 C10 1.420(5) . ?
N3 H3N 0.77(4) . ?
N4 C12 1.381(5) . ?
N4 C11 1.386(5) . ?
N4 H4N 0.83(4) . ?
N5 C17 1.378(5) . ?
N5 C18 1.384(5) . ?
N5 H5N 0.88(5) . ?
N6 C18 1.327(5) . ?
N6 C19 1.438(5) . ?
N6 H6N 0.88(4) . ?
N7 C25 1.323(5) . ?
N7 C24 1.436(5) . ?
N7 H7N 0.84(4) . ?
N8 C26 1.371(6) . ?
N8 C25 1.392(5) . ?
N8 H8N 0.85(5) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C6 1.377(5) . ?
C5 C10 1.388(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 H9 0.9500 . ?
C13 C14 1.490(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.488(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 C20 1.380(6) . ?
C19 C24 1.386(6) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C27 C28 1.480(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H1N S3 0.82(4) 2.52(4) 3.327(4) 169(4) .
N2 H2N O1 0.86(4) 1.99(4) 2.655(4) 133(4) .
N3 H3N O3 0.77(4) 2.01(4) 2.658(4) 142(4) .
N3 H3N S1 0.77(4) 2.91(4) 3.461(3) 131(4) .
N4 H4N S2 0.83(4) 2.49(4) 3.298(4) 164(4) 2_565
N5 H5N S1 0.88(5) 2.49(5) 3.316(4) 156(4) .
N6 H6N O5 0.88(4) 2.02(4) 2.704(4) 133(4) .
N6 H6N O1 0.88(4) 2.60(4) 3.288(4) 136(3) 1_655
N7 H7N O7 0.84(4) 2.01(4) 2.689(4) 138(4) .
N8 H8N S2 0.85(5) 2.62(5) 3.432(4) 161(4) 2_665
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
C3 O2 C2 C1 172.4(4) . . . . ?
C2 O2 C3 O1 -1.7(6) . . . . ?
C2 O2 C3 N1 178.8(3) . . . . ?
C4 N1 C3 O1 -8.9(7) . . . . ?
C4 N1 C3 O2 170.7(4) . . . . ?
C5 N2 C4 N1 -174.8(3) . . . . ?
C5 N2 C4 S1 3.7(5) . . . . ?
C3 N1 C4 N2 7.6(6) . . . . ?
C3 N1 C4 S1 -170.9(3) . . . . ?
C4 N2 C5 C6 -103.2(5) . . . . ?
C4 N2 C5 C10 78.2(5) . . . . ?
C10 C5 C6 C7 -0.9(6) . . . . ?
N2 C5 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C6 C5 C10 C9 1.8(5) . . . . ?
N2 C5 C10 C9 -179.5(3) . . . . ?
C6 C5 C10 N3 177.1(3) . . . . ?
N2 C5 C10 N3 -4.2(5) . . . . ?
C8 C9 C10 C5 -2.0(6) . . . . ?
C8 C9 C10 N3 -177.1(3) . . . . ?
C11 N3 C10 C5 134.4(4) . . . . ?
C11 N3 C10 C9 -50.4(6) . . . . ?
C10 N3 C11 N4 -174.7(4) . . . . ?
C10 N3 C11 S2 5.5(6) . . . . ?
C12 N4 C11 N3 13.2(6) . . . . ?
C12 N4 C11 S2 -167.0(3) . . . . ?
C13 O4 C12 O3 9.5(6) . . . . ?
C13 O4 C12 N4 -171.9(3) . . . . ?
C11 N4 C12 O3 -5.7(7) . . . . ?
C11 N4 C12 O4 175.8(4) . . . . ?
C12 O4 C13 C14 165.1(4) . . . . ?
C17 O6 C16 C15 175.0(4) . . . . ?
C16 O6 C17 O5 0.3(6) . . . . ?
C16 O6 C17 N5 -179.8(3) . . . . ?
C18 N5 C17 O5 -1.7(8) . . . . ?
C18 N5 C17 O6 178.5(4) . . . . ?
C19 N6 C18 N5 -179.8(4) . . . . ?
C19 N6 C18 S3 1.0(6) . . . . ?
C17 N5 C18 N6 -2.3(7) . . . . ?
C17 N5 C18 S3 176.9(4) . . . . ?
C18 N6 C19 C20 -91.6(5) . . . . ?
C18 N6 C19 C24 88.0(5) . . . . ?
C24 C19 C20 C21 -0.3(6) . . . . ?
N6 C19 C20 C21 179.3(4) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
C22 C23 C24 N7 -177.4(4) . . . . ?
C20 C19 C24 C23 0.9(6) . . . . ?
N6 C19 C24 C23 -178.7(4) . . . . ?
C20 C19 C24 N7 177.3(3) . . . . ?
N6 C19 C24 N7 -2.3(5) . . . . ?
C25 N7 C24 C23 -107.0(5) . . . . ?
C25 N7 C24 C19 76.5(5) . . . . ?
C24 N7 C25 N8 179.0(4) . . . . ?
C24 N7 C25 S4 -1.8(6) . . . . ?
C26 N8 C25 N7 0.3(7) . . . . ?
C26 N8 C25 S4 -179.0(4) . . . . ?
C27 O8 C26 O7 3.8(8) . . . . ?
C27 O8 C26 N8 -176.1(5) . . . . ?
C25 N8 C26 O7 -0.1(9) . . . . ?
C25 N8 C26 O8 179.7(4) . . . . ?
C26 O8 C27 C28 94.1(6) . . . . ?
