#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:25:12 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244062.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_7244062
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_formula_moiety         'C9 H9 N3 O2 S2, 2(C6 H11 N O)'
_chemical_formula_sum            'C21 H31 N5 O4 S2'
_chemical_formula_weight         481.63
_chemical_name_common            'Sulfathiazole, caprolactam solvate'
_chemical_name_systematic
'Sulfathiazole, hexahydro-2H-azepin-2-one (1:2) solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 111.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.448(2)
_cell_length_b                   14.224(3)
_cell_length_c                   15.323(3)
_cell_measurement_reflns_used    13166
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      3.13
_cell_volume                     2319.9(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.957
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'Enraf Nonius FR591 rotating anode'
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0616P)²+2.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5134
_reflns_number_total             6771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01516h2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7244056--7244077.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244062
_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   0.924
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_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_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 0.53964(5) 0.52887(3) 0.80100(4) 0.01992(12) Uani 1 1 d . . . . .
S12 S 0.81716(5) 0.50614(5) 0.97116(4) 0.03118(15) Uani 1 1 d . . . . .
O11 O 0.40745(15) 0.51595(12) 0.74855(11) 0.0290(4) Uani 1 1 d . . . . .
O12 O 0.62713(17) 0.47314(11) 0.77431(12) 0.0291(4) Uani 1 1 d . . . . .
N11 N 0.6605(2) 0.93114(14) 0.78614(18) 0.0356(5) Uani 1 1 d D . . . .
H10 H 0.724(3) 0.9539(19) 0.772(2) 0.053 Uiso 1 1 d D U . . .
H11 H 0.607(3) 0.9766(18) 0.788(2) 0.053 Uiso 1 1 d D U . . .
N12 N 0.55590(16) 0.50785(12) 0.90863(12) 0.0198(3) Uani 1 1 d . . . . .
N13 N 0.67876(16) 0.48815(12) 1.06557(13) 0.0208(3) Uani 1 1 d . . . . .
H17 H 0.612741 0.483230 1.081682 0.031 Uiso 1 1 calc R U . . .
C11 C 0.63220(19) 0.83844(15) 0.78812(15) 0.0218(4) Uani 1 1 d . . . . .
C12 C 0.5206(2) 0.80993(15) 0.79933(15) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.463455 0.856087 0.804334 0.028 Uiso 1 1 calc R U . . .
C13 C 0.49346(19) 0.71608(15) 0.80313(15) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.418036 0.697857 0.810895 0.026 Uiso 1 1 calc R U . . .
C14 C 0.57711(18) 0.64734(14) 0.79555(14) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.68812(19) 0.67422(14) 0.78481(14) 0.0200(4) Uani 1 1 d . . . . .
H15 H 0.745556 0.627747 0.780834 0.024 Uiso 1 1 calc R U . . .
C16 C 0.71483(19) 0.76874(15) 0.77992(15) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.789590 0.786604 0.770957 0.026 Uiso 1 1 calc R U . . .
C17 C 0.66801(18) 0.50047(14) 0.97631(15) 0.0187(4) Uani 1 1 d . . . . .
C18 C 0.7997(2) 0.48368(17) 1.13062(16) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.819356 0.474799 1.195931 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8863(2) 0.4931(2) 1.09217(18) 0.0340(5) Uani 1 1 d . . . . .
H19 H 0.974403 0.492779 1.126484 0.041 Uiso 1 1 calc R U . . .
O30 O 0.55349(17) 0.11757(13) 0.79310(12) 0.0338(4) Uani 1 1 d . . . . .
N30 N 0.46215(16) 0.08665(12) 0.89170(13) 0.0213(3) Uani 1 1 d . . . . .
H30 H 0.452220 0.027808 0.872639 0.026 Uiso 1 1 calc R U . . .
C30 C 0.51007(19) 0.14890(16) 0.84922(16) 0.0248(4) Uani 1 1 d . . . . .
C31 C 0.5027(2) 0.25201(16) 0.86763(16) 0.0261(4) Uani 1 1 d . . . . .
H31A H 0.544249 0.287779 0.831736 0.031 Uiso 1 1 calc R U . . .
H31B H 0.549134 0.264498 0.935169 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3665(2) 0.28730(16) 0.84024(16) 0.0270(5) Uani 1 1 d . . . . .
H32A H 0.363860 0.355384 0.826244 0.032 Uiso 1 1 calc R U . . .
H32B H 0.312705 0.254705 0.782270 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3125(2) 0.27120(16) 0.91663(17) 0.0275(5) Uani 1 1 d . . . . .
H33A H 0.366571 0.303574 0.974636 0.033 Uiso 1 1 calc R U . . .
H33B H 0.227985 0.300061 0.896443 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3022(2) 0.16796(16) 0.93884(18) 0.0278(5) Uani 1 1 d . . . . .
H34A H 0.267724 0.163535 0.989237 0.033 Uiso 1 1 calc R U . . .
H34B H 0.241873 0.136904 0.882390 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4260(2) 0.11525(17) 0.96954(18) 0.0306(5) Uani 1 1 d . . . . .
H35A H 0.492846 0.155807 1.012439 0.037 Uiso 1 1 calc R U . . .
H35B H 0.419679 0.058598 1.005072 0.037 Uiso 1 1 calc R U . . .
O40 O 0.28574(18) 0.74103(16) 0.90400(13) 0.0444(5) Uani 1 1 d . . . . .
N40 N 0.25568(15) 0.87210(13) 0.96695(12) 0.0202(3) Uani 1 1 d . . . . .
H40 H 0.336626 0.884277 0.986263 0.024 Uiso 1 1 calc R U . . .
C40 C 0.2113(2) 0.79275(19) 0.91906(16) 0.0292(5) Uani 1 1 d . . . . .
C41 C 0.0740(2) 0.77038(19) 0.88933(17) 0.0321(5) Uani 1 1 d . . . . .
H41A H 0.054267 0.715403 0.846721 0.039 Uiso 1 1 calc R U . . .
H41B H 0.024412 0.824397 0.853930 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0347(2) 0.74881(18) 0.97311(19) 0.0332(5) Uani 1 1 d . . . . .
H42A H -0.042241 0.709676 0.950964 0.040 Uiso 1 1 calc R U . . .
H42B H 0.101879 0.711600 1.019892 0.040 Uiso 1 1 calc R U . . .
C43 C 0.0097(2) 0.83571(17) 1.02062(18) 0.0294(5) Uani 1 1 d . . . . .
H43A H -0.016147 0.815981 1.072817 0.035 Uiso 1 1 calc R U . . .
H43B H -0.061208 0.870826 0.974912 0.035 Uiso 1 1 calc R U . . .
C44 C 0.1224(2) 0.90122(17) 1.05916(16) 0.0273(4) Uani 1 1 d . . . . .
H44A H 0.098297 0.955482 1.089381 0.033 Uiso 1 1 calc R U . . .
H44B H 0.190685 0.867321 1.108486 0.033 Uiso 1 1 calc R U . . .
C45 C 0.1732(2) 0.93814(17) 0.98755(18) 0.0293(5) Uani 1 1 d . . . . .
H45A H 0.101935 0.953006 0.928790 0.035 Uiso 1 1 calc R U . . .
H45B H 0.219733 0.997223 1.011375 0.035 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 117.78(11) . . ?
O11 S11 N12 104.37(10) . . ?
O12 S11 N12 110.76(10) . . ?
O11 S11 C14 108.80(10) . . ?
O12 S11 C14 107.84(10) . . ?
N12 S11 C14 106.77(9) . . ?
C19 S12 C17 90.92(11) . . ?
C11 N11 H10 125.3(18) . . ?
C11 N11 H11 122.0(18) . . ?
H10 N11 H11 111.6(15) . . ?
C17 N12 S11 121.84(15) . . ?
C17 N13 C18 115.78(18) . . ?
C17 N13 H17 122.1 . . ?
C18 N13 H17 122.1 . . ?
N11 C11 C16 120.47(19) . . ?
N11 C11 C12 121.0(2) . . ?
C16 C11 C12 118.50(19) . . ?
C13 C12 C11 120.87(19) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.02(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.90(18) . . ?
C15 C14 S11 121.37(15) . . ?
C13 C14 S11 118.73(15) . . ?
C16 C15 C14 120.07(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.61(18) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N12 C17 N13 120.56(18) . . ?
N12 C17 S12 130.18(16) . . ?
N13 C17 S12 109.25(15) . . ?
C19 C18 N13 112.9(2) . . ?
C19 C18 H18 123.6 . . ?
N13 C18 H18 123.6 . . ?
C18 C19 S12 111.18(18) . . ?
C18 C19 H19 124.4 . . ?
S12 C19 H19 124.4 . . ?
C30 N30 C35 120.47(18) . . ?
C30 N30 H30 119.8 . . ?
C35 N30 H30 119.8 . . ?
O30 C30 N30 116.6(2) . . ?
O30 C30 C31 123.5(2) . . ?
N30 C30 C31 119.74(19) . . ?
C30 C31 C32 112.82(18) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 113.33(19) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.73(19) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 113.92(19) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N30 C35 C34 113.5(2) . . ?
N30 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
N30 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C40 N40 C45 121.32(18) . . ?
C40 N40 H40 119.3 . . ?
C45 N40 H40 119.3 . . ?
O40 C40 N40 117.7(2) . . ?
O40 C40 C41 123.1(2) . . ?
N40 C40 C41 119.2(2) . . ?
C40 C41 C42 112.6(2) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C41 113.8(2) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 113.76(19) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 115.3(2) . . ?
C45 C44 H44A 108.4 . . ?
C43 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C43 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
N40 C45 C44 112.89(19) . . ?
N40 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
N40 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
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 1.4403(17) . ?
S11 O12 1.4493(16) . ?
S11 N12 1.6180(18) . ?
S11 C14 1.748(2) . ?
S12 C19 1.737(3) . ?
S12 C17 1.740(2) . ?
N11 C11 1.361(3) . ?
N11 H10 0.89(2) . ?
N11 H11 0.89(2) . ?
N12 C17 1.324(3) . ?
N13 C17 1.339(3) . ?
N13 C18 1.378(3) . ?
N13 H17 0.8800 . ?
C11 C16 1.407(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.333(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O30 C30 1.225(3) . ?
N30 C30 1.331(3) . ?
N30 C35 1.457(3) . ?
N30 H30 0.8800 . ?
C30 C31 1.502(3) . ?
C31 C32 1.542(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O40 C40 1.211(3) . ?
N40 C40 1.340(3) . ?
N40 C45 1.447(3) . ?
N40 H40 0.8800 . ?
C40 C41 1.501(3) . ?
C41 C42 1.540(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.514(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
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 O12 0.89(2) 2.09(2) 2.964(3) 166(3) 2_656 yes
N11 H11 O30 0.89(2) 2.11(2) 2.939(3) 154(2) 1_565 yes
N13 H17 S11 0.88 2.93 3.775(2) 160.4 3_667 yes
N13 H17 N12 0.88 1.99 2.856(2) 166.1 3_667 yes
N40 H40 N30 0.88 2.41 3.212(3) 151.9 3_667 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 170.75(17) . . . . ?
O12 S11 N12 C17 43.0(2) . . . . ?
C14 S11 N12 C17 -74.12(18) . . . . ?
N11 C11 C12 C13 -178.7(2) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 S11 179.83(17) . . . . ?
O11 S11 C14 C15 -139.85(17) . . . . ?
O12 S11 C14 C15 -11.0(2) . . . . ?
N12 S11 C14 C15 108.03(18) . . . . ?
O11 S11 C14 C13 40.76(19) . . . . ?
O12 S11 C14 C13 169.57(17) . . . . ?
N12 S11 C14 C13 -71.35(18) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
S11 C14 C15 C16 179.46(16) . . . . ?
C14 C15 C16 C11 1.6(3) . . . . ?
N11 C11 C16 C15 178.0(2) . . . . ?
C12 C11 C16 C15 -1.4(3) . . . . ?
S11 N12 C17 N13 176.34(15) . . . . ?
S11 N12 C17 S12 -2.4(3) . . . . ?
C18 N13 C17 N12 -178.46(19) . . . . ?
C18 N13 C17 S12 0.5(2) . . . . ?
C19 S12 C17 N12 177.9(2) . . . . ?
C19 S12 C17 N13 -0.87(17) . . . . ?
C17 N13 C18 C19 0.3(3) . . . . ?
N13 C18 C19 S12 -1.0(3) . . . . ?
C17 S12 C19 C18 1.1(2) . . . . ?
C35 N30 C30 O30 170.6(2) . . . . ?
C35 N30 C30 C31 -12.6(3) . . . . ?
O30 C30 C31 C32 116.6(2) . . . . ?
N30 C30 C31 C32 -60.0(3) . . . . ?
C30 C31 C32 C33 83.9(2) . . . . ?
C31 C32 C33 C34 -63.1(3) . . . . ?
C32 C33 C34 C35 57.8(3) . . . . ?
C30 N30 C35 C34 77.1(3) . . . . ?
C33 C34 C35 N30 -80.1(3) . . . . ?
C45 N40 C40 O40 179.6(2) . . . . ?
C45 N40 C40 C41 -2.3(3) . . . . ?
O40 C40 C41 C42 110.5(3) . . . . ?
N40 C40 C41 C42 -67.5(3) . . . . ?
C40 C41 C42 C43 82.4(3) . . . . ?
C41 C42 C43 C44 -59.4(3) . . . . ?
C42 C43 C44 C45 58.8(3) . . . . ?
C40 N40 C45 C44 70.2(3) . . . . ?
C43 C44 C45 N40 -81.7(3) . . . . ?
