#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:25:12 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244077.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_7244077
loop_
_publ_author_name
'Hughes, David S.'
'Bingham, Ann L.'
'Hursthouse, Michael B.'
'Threlfall, Terry L.'
'Bond, Andrew D.'
_publ_section_title
;
 The extensive solid-form landscape of sulfathiazole: geometrical
 similarity and interaction energies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              609
_journal_page_last               619
_journal_paper_doi               10.1039/D1CE01516H
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C9 H9 N3 O2 S2), C9 H19 N O'
_chemical_formula_sum            'C27 H37 N7 O5 S4'
_chemical_formula_weight         667.87
_chemical_name_common            'Sulfathiazole, N,N-dibutylformamide solvate'
_chemical_name_systematic
'Sulfathiazole, N,N-dibutylformamide (2:1) solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.616(3)
_cell_length_b                   16.088(3)
_cell_length_c                   12.630(3)
_cell_measurement_reflns_used    13211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.62
_cell_volume                     3158.5(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13211
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.621
_diffrn_source                   'Enraf Nonius FR591 rotating anode'
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
Flack x determined using 2254 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

The H atoms of the NH2 group could not readily be refined, so they were
placed in-plane and allowed to ride. This is an approximation.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.762
_reflns_number_gt                5655
_reflns_number_total             6380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01516h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7244056--7244077.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7244077
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.70935(5) 0.93063(5) 0.70001(6) 0.02140(19) Uani 1 1 d . . . . .
S12 S 0.75561(6) 0.78116(5) 0.88500(7) 0.0285(2) Uani 1 1 d . . . . .
O11 O 0.71454(15) 0.98047(15) 0.6077(2) 0.0287(6) Uani 1 1 d . . . . .
O12 O 0.76890(15) 0.94912(15) 0.8124(2) 0.0270(5) Uani 1 1 d . . . . .
N11 N 0.3553(2) 0.9487(2) 0.7018(3) 0.0425(9) Uani 1 1 d . . . . .
H10 H 0.345762 0.944066 0.765783 0.064 Uiso 1 1 calc R U . . .
H11 H 0.311870 0.954469 0.637564 0.064 Uiso 1 1 calc R U . . .
N12 N 0.72107(17) 0.83631(17) 0.6651(2) 0.0210(6) Uani 1 1 d . . . . .
N13 N 0.73906(17) 0.69598(18) 0.7109(2) 0.0238(6) Uani 1 1 d . . . . .
H17 H 0.730468 0.681289 0.640655 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4377(2) 0.9468(2) 0.7022(3) 0.0264(7) Uani 1 1 d . . . . .
C12 C 0.4536(2) 0.9536(2) 0.6008(3) 0.0278(8) Uani 1 1 d . . . . .
H12 H 0.406942 0.961364 0.531520 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5365(2) 0.9489(2) 0.6008(3) 0.0262(7) Uani 1 1 d . . . . .
H13 H 0.546801 0.952391 0.531535 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6054(2) 0.93908(19) 0.7028(3) 0.0215(7) Uani 1 1 d . . . . .
C15 C 0.5903(2) 0.93396(19) 0.8048(3) 0.0240(7) Uani 1 1 d . . . . .
H15 H 0.637027 0.927975 0.874400 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5071(2) 0.9377(2) 0.8031(3) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.496775 0.933980 0.872275 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7368(2) 0.7757(2) 0.7417(3) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.7559(2) 0.6389(2) 0.7977(3) 0.0273(8) Uani 1 1 d . . . . .
H18 H 0.760044 0.580701 0.787929 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7655(2) 0.6740(2) 0.8953(3) 0.0300(8) Uani 1 1 d . . . . .
H19 H 0.776556 0.644058 0.963842 0.036 Uiso 1 1 calc R U . . .
S21 S 0.70903(5) 0.57221(5) 0.43003(6) 0.02053(18) Uani 1 1 d . . . . .
S22 S 0.71812(6) 0.72533(5) 0.27225(7) 0.0276(2) Uani 1 1 d . . . . .
O21 O 0.70526(15) 0.52094(14) 0.52259(19) 0.0271(6) Uani 1 1 d . . . . .
O22 O 0.77801(14) 0.55459(15) 0.38822(19) 0.0256(5) Uani 1 1 d . . . . .
N21 N 0.37843(19) 0.5184(2) 0.0551(3) 0.0370(8) Uani 1 1 d . . . . .
H20 H 0.329893 0.524107 0.067644 0.055 Uiso 1 1 calc R U . . .
H21 H 0.377539 0.503554 -0.012385 0.055 Uiso 1 1 calc R U . . .
N22 N 0.71378(17) 0.66595(18) 0.4767(2) 0.0218(6) Uani 1 1 d . . . . .
N23 N 0.71580(17) 0.80809(17) 0.4410(2) 0.0238(6) Uani 1 1 d . . . . .
H27 H 0.715965 0.821753 0.508590 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4550(2) 0.5326(2) 0.1401(3) 0.0259(7) Uani 1 1 d . . . . .
C22 C 0.4572(2) 0.5563(2) 0.2479(3) 0.0264(8) Uani 1 1 d . . . . .
H22 H 0.404813 0.562879 0.261452 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5347(2) 0.5703(2) 0.3346(3) 0.0234(7) Uani 1 1 d . . . . .
H23 H 0.535163 0.586695 0.407081 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6120(2) 0.56054(19) 0.3162(3) 0.0204(7) Uani 1 1 d . . . . .
C25 C 0.6103(2) 0.5393(2) 0.2079(3) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.662707 0.534498 0.194018 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5337(2) 0.5255(2) 0.1220(3) 0.0250(7) Uani 1 1 d . . . . .
H26 H 0.533501 0.510908 0.048999 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7169(2) 0.7285(2) 0.4085(3) 0.0211(7) Uani 1 1 d . . . . .
C28 C 0.7144(2) 0.8666(2) 0.3605(3) 0.0264(8) Uani 1 1 d . . . . .
H28 H 0.713474 0.924846 0.372462 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7144(2) 0.8329(2) 0.2644(3) 0.0279(7) Uani 1 1 d . . . . .
H29 H 0.712694 0.863898 0.199610 0.033 Uiso 1 1 calc R U . . .
O30 O 0.65670(18) 0.7381(2) 1.0403(2) 0.0491(8) Uani 1 1 d . . . . .
N30 N 0.5140(2) 0.7123(2) 0.9446(3) 0.0363(8) Uani 1 1 d . . . . .
C30 C 0.5984(3) 0.6959(3) 0.9751(3) 0.0423(10) Uani 1 1 d . . . . .
H30 H 0.614386 0.647732 0.943709 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4519(3) 0.6620(3) 0.8587(4) 0.0414(10) Uani 1 1 d . . . . .
H31A H 0.397767 0.659906 0.874618 0.050 Uiso 1 1 calc R U . . .
H31B H 0.474246 0.604535 0.863319 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4324(3) 0.6945(3) 0.7391(3) 0.0379(9) Uani 1 1 d . . . . .
H32A H 0.408206 0.751184 0.733724 0.045 Uiso 1 1 calc R U . . .
H32B H 0.388094 0.658586 0.685622 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5109(2) 0.6971(3) 0.7034(3) 0.0372(9) Uani 1 1 d . . . . .
H33A H 0.550945 0.740371 0.748222 0.045 Uiso 1 1 calc R U . . .
H33B H 0.541003 0.643000 0.721323 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4890(3) 0.7155(3) 0.5782(4) 0.0433(10) Uani 1 1 d . . . . .
H34A H 0.541890 0.716363 0.560628 0.065 Uiso 1 1 calc R U . . .
H34B H 0.450454 0.672191 0.533135 0.065 Uiso 1 1 calc R U . . .
H34C H 0.460403 0.769640 0.560055 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4861(3) 0.7803(2) 0.9981(4) 0.0383(9) Uani 1 1 d . . . . .
H35A H 0.431037 0.802314 0.944814 0.046 Uiso 1 1 calc R U . . .
H35B H 0.529194 0.825462 1.014516 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4739(2) 0.7548(2) 1.1075(3) 0.0339(9) Uani 1 1 d . . . . .
H36A H 0.423648 0.717191 1.089280 0.041 Uiso 1 1 calc R U . . .
H36B H 0.525212 0.723563 1.155102 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4600(3) 0.8285(3) 1.1748(3) 0.0386(9) Uani 1 1 d . . . . .
H37A H 0.402999 0.853383 1.133452 0.046 Uiso 1 1 calc R U . . .
H37B H 0.504253 0.871186 1.180502 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4645(3) 0.8046(3) 1.2937(4) 0.0465(11) Uani 1 1 d . . . . .
H38A H 0.455189 0.854075 1.333160 0.070 Uiso 1 1 calc R U . . .
H38B H 0.419972 0.763244 1.288683 0.070 Uiso 1 1 calc R U . . .
H38C H 0.521261 0.781053 1.335750 0.070 Uiso 1 1 calc R U . . .
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_3
_geom_angle_publ_flag
O11 S11 O12 117.64(15) . . ?
O11 S11 N12 104.76(14) . . ?
O12 S11 N12 110.82(14) . . ?
O11 S11 C14 108.36(15) . . ?
O12 S11 C14 107.64(15) . . ?
N12 S11 C14 107.16(14) . . ?
C17 S12 C19 90.31(17) . . ?
C11 N11 H10 120.0 . . ?
C11 N11 H11 120.0 . . ?
H10 N11 H11 120.0 . . ?
C17 N12 S11 120.1(2) . . ?
C17 N13 C18 115.0(3) . . ?
C17 N13 H17 122.5 . . ?
C18 N13 H17 122.5 . . ?
N11 C11 C16 120.7(3) . . ?
N11 C11 C12 120.4(3) . . ?
C16 C11 C12 118.9(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 S11 119.0(3) . . ?
C15 C14 S11 120.9(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N12 C17 N13 120.4(3) . . ?
N12 C17 S12 129.8(3) . . ?
N13 C17 S12 109.8(2) . . ?
C19 C18 N13 112.5(3) . . ?
C19 C18 H18 123.8 . . ?
N13 C18 H18 123.8 . . ?
C18 C19 S12 112.4(3) . . ?
C18 C19 H19 123.8 . . ?
S12 C19 H19 123.8 . . ?
O22 S21 O21 116.58(14) . . ?
O22 S21 N22 111.93(14) . . ?
O21 S21 N22 104.38(14) . . ?
O22 S21 C24 107.31(15) . . ?
O21 S21 C24 108.14(15) . . ?
N22 S21 C24 108.21(15) . . ?
C27 S22 C29 90.86(16) . . ?
C21 N21 H20 120.0 . . ?
C21 N21 H21 120.0 . . ?
H20 N21 H21 120.0 . . ?
C27 N22 S21 118.5(2) . . ?
C27 N23 C28 115.0(3) . . ?
C27 N23 H27 122.5 . . ?
C28 N23 H27 122.5 . . ?
N21 C21 C22 120.5(3) . . ?
N21 C21 C26 121.3(3) . . ?
C22 C21 C26 118.2(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 S21 119.2(2) . . ?
C25 C24 S21 121.5(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N22 C27 N23 120.7(3) . . ?
N22 C27 S22 129.5(3) . . ?
N23 C27 S22 109.7(2) . . ?
C29 C28 N23 112.9(3) . . ?
C29 C28 H28 123.5 . . ?
N23 C28 H28 123.5 . . ?
C28 C29 S22 111.5(3) . . ?
C28 C29 H29 124.3 . . ?
S22 C29 H29 124.3 . . ?
C30 N30 C35 119.3(4) . . ?
C30 N30 C31 120.0(3) . . ?
C35 N30 C31 120.7(3) . . ?
O30 C30 N30 125.4(4) . . ?
O30 C30 H30 117.3 . . ?
N30 C30 H30 117.3 . . ?
N30 C31 C32 113.4(3) . . ?
N30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 113.5(3) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.4(3) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N30 C35 C36 112.9(3) . . ?
N30 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N30 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 113.1(3) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 112.8(3) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
S11 O11 1.443(2) . ?
S11 O12 1.446(3) . ?
S11 N12 1.611(3) . ?
S11 C14 1.745(3) . ?
S12 C17 1.726(3) . ?
S12 C19 1.732(4) . ?
N11 C11 1.368(4) . ?
N11 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 C17 1.333(4) . ?
N13 C17 1.344(4) . ?
N13 C18 1.381(5) . ?
N13 H17 0.8800 . ?
C11 C16 1.391(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.314(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
S21 O22 1.449(2) . ?
S21 O21 1.450(2) . ?
S21 N22 1.611(3) . ?
S21 C24 1.751(3) . ?
S22 C27 1.729(3) . ?
S22 C29 1.734(4) . ?
N21 C21 1.363(4) . ?
N21 H20 0.8800 . ?
N21 H21 0.8800 . ?
N22 C27 1.337(4) . ?
N23 C27 1.347(4) . ?
N23 C28 1.380(4) . ?
N23 H27 0.8800 . ?
C21 C22 1.402(5) . ?
C21 C26 1.410(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C25 C26 1.368(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.329(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O30 C30 1.232(5) . ?
N30 C30 1.342(5) . ?
N30 C35 1.446(5) . ?
N30 C31 1.451(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.521(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.522(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
_geom_hbond_publ_flag
N11 H10 O22 0.88 2.21 3.055(4) 160.6 4_465 yes
N11 H11 O21 0.88 2.14 2.950(4) 153.1 3_455 yes
N13 H17 N22 0.88 2.01 2.879(4) 171.3 . yes
N21 H20 O11 0.88 2.15 3.022(4) 171.5 4_464 yes
N21 H21 O12 0.88 2.47 3.163(4) 136.1 3_444 yes
N23 H27 N12 0.88 1.96 2.837(4) 172.1 . 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
O11 S11 N12 C17 166.5(3) . . . . ?
O12 S11 N12 C17 38.6(3) . . . . ?
C14 S11 N12 C17 -78.5(3) . . . . ?
N11 C11 C12 C13 -177.8(3) . . . . ?
C16 C11 C12 C13 1.7(5) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 S11 178.3(3) . . . . ?
O11 S11 C14 C13 32.9(3) . . . . ?
O12 S11 C14 C13 161.1(3) . . . . ?
N12 S11 C14 C13 -79.7(3) . . . . ?
O11 S11 C14 C15 -148.8(3) . . . . ?
O12 S11 C14 C15 -20.6(3) . . . . ?
N12 S11 C14 C15 98.6(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
S11 C14 C15 C16 -177.5(2) . . . . ?
C14 C15 C16 C11 -0.3(5) . . . . ?
N11 C11 C16 C15 178.6(3) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
S11 N12 C17 N13 174.1(2) . . . . ?
S11 N12 C17 S12 -5.4(4) . . . . ?
C18 N13 C17 N12 -180.0(3) . . . . ?
C18 N13 C17 S12 -0.4(3) . . . . ?
C19 S12 C17 N12 179.4(3) . . . . ?
C19 S12 C17 N13 -0.1(3) . . . . ?
C17 N13 C18 C19 0.9(4) . . . . ?
N13 C18 C19 S12 -0.9(4) . . . . ?
C17 S12 C19 C18 0.6(3) . . . . ?
O22 S21 N22 C27 53.8(3) . . . . ?
O21 S21 N22 C27 -179.2(2) . . . . ?
C24 S21 N22 C27 -64.2(3) . . . . ?
N21 C21 C22 C23 179.6(3) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 2.3(5) . . . . ?
C22 C23 C24 S21 -175.9(3) . . . . ?
O22 S21 C24 C23 177.1(2) . . . . ?
O21 S21 C24 C23 50.6(3) . . . . ?
N22 S21 C24 C23 -61.9(3) . . . . ?
O22 S21 C24 C25 -1.1(3) . . . . ?
O21 S21 C24 C25 -127.6(3) . . . . ?
N22 S21 C24 C25 119.9(3) . . . . ?
C23 C24 C25 C26 -2.3(5) . . . . ?
S21 C24 C25 C26 175.9(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
N21 C21 C26 C25 -179.5(3) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
S21 N22 C27 N23 176.1(2) . . . . ?
S21 N22 C27 S22 -1.0(4) . . . . ?
C28 N23 C27 N22 -176.5(3) . . . . ?
C28 N23 C27 S22 1.1(3) . . . . ?
C29 S22 C27 N22 175.9(3) . . . . ?
C29 S22 C27 N23 -1.4(2) . . . . ?
C27 N23 C28 C29 0.0(4) . . . . ?
N23 C28 C29 S22 -1.0(4) . . . . ?
C27 S22 C29 C28 1.4(3) . . . . ?
C35 N30 C30 O30 -5.8(6) . . . . ?
C31 N30 C30 O30 174.1(4) . . . . ?
C30 N30 C31 C32 -89.2(5) . . . . ?
C35 N30 C31 C32 90.7(4) . . . . ?
N30 C31 C32 C33 60.9(5) . . . . ?
C31 C32 C33 C34 170.2(4) . . . . ?
C30 N30 C35 C36 -87.0(4) . . . . ?
C31 N30 C35 C36 93.2(4) . . . . ?
N30 C35 C36 C37 169.8(3) . . . . ?
C35 C36 C37 C38 -169.3(3) . . . . ?
