#------------------------------------------------------------------------------
#$Date: 2022-06-09 02:00:02 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710452.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_7710452
loop_
_publ_author_name
'Riffel, Madeline N.'
'Siegel, Lukas'
'Oliver, Allen Grayson'
'Tsui, Emily Y.'
_publ_section_title
;
 Cluster Self-Assembly and Anion Binding by Metal Complexes of
 Non-Innocent Thiazolidinyl-Thiolate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01339H
_journal_year                    2022
_chemical_formula_moiety         'C13 H18 Cl N3 S2 Zn, C4 H8 O'
_chemical_formula_sum            'C17 H26 Cl N3 O S2 Zn'
_chemical_formula_weight         453.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                113.635(2)
_cell_angle_beta                 90.407(2)
_cell_angle_gamma                108.202(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3375(7)
_cell_length_b                   10.4522(8)
_cell_length_c                   12.1145(10)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.24
_cell_volume                     1017.00(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         1.857
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       rod
_exptl_crystal_F_000             472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, hexanes'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0377
_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)+(0.0272P)²+1.2146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4417
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01339h2.cif
_cod_data_source_block           et_ii_1x2
_cod_database_code               7710452
_shelx_shelxl_version_number     2018/3
_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_max   0.919
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.52130(3) 0.24099(3) 0.18407(2) 0.01274(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29552(6) 0.10717(6) 0.21872(5) 0.01891(12) Uani 1 1 d . . . . .
S1 S 0.90092(8) 0.09465(8) 0.29334(6) 0.02774(15) Uani 1 1 d . . . . .
S2 S 0.50359(7) 0.27299(6) 0.00743(5) 0.01740(12) Uani 1 1 d . . . . .
N1 N 0.6611(2) 0.1023(2) 0.17471(17) 0.0151(4) Uani 1 1 d . . . . .
H1 H 0.598611 -0.004686 0.125206 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6660(2) 0.3535(2) 0.35367(16) 0.0130(4) Uani 1 1 d . . . . .
N3 N 0.5139(2) 0.4683(2) 0.26700(17) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.7956(3) 0.1434(3) 0.1164(2) 0.0210(5) Uani 1 1 d . . . . .
H1A H 0.845819 0.252855 0.152737 0.025 Uiso 1 1 calc R U . . .
H1B H 0.764334 0.108247 0.027962 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9047(3) 0.0705(3) 0.1371(2) 0.0278(6) Uani 1 1 d . . . . .
H2A H 1.008884 0.119667 0.125192 0.033 Uiso 1 1 calc R U . . .
H2B H 0.870018 -0.036350 0.080347 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7136(3) 0.1232(3) 0.2984(2) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.7358(3) 0.2820(2) 0.3908(2) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.8161(3) 0.3463(3) 0.5082(2) 0.0207(5) Uani 1 1 d . . . . .
H5 H 0.864473 0.293550 0.534359 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8239(3) 0.4885(3) 0.5857(2) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.877740 0.534450 0.666229 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7528(3) 0.5645(3) 0.5457(2) 0.0179(5) Uani 1 1 d . . . . .
H7 H 0.758539 0.662845 0.597670 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6737(3) 0.4932(2) 0.4286(2) 0.0141(4) Uani 1 1 d . . . . .
C9 C 0.5933(3) 0.5594(2) 0.3706(2) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.4414(3) 0.5112(3) 0.1873(2) 0.0196(5) Uani 1 1 d . . . . .
H10A H 0.517861 0.591190 0.173176 0.023 Uiso 1 1 calc R U . . .
H10B H 0.361011 0.549100 0.225629 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3715(3) 0.3748(3) 0.0660(2) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.342838 0.407031 0.005179 0.025 Uiso 1 1 calc R U . . .
H11B H 0.277427 0.307333 0.077292 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5979(3) 0.0128(3) 0.3346(2) 0.0245(5) Uani 1 1 d . . . . .
H12A H 0.584529 -0.088862 0.275899 0.037 Uiso 1 1 calc R U . . .
H12B H 0.499984 0.028968 0.335004 0.037 Uiso 1 1 calc R U . . .
H12C H 0.634829 0.027377 0.416169 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6161(3) 0.7219(3) 0.4336(2) 0.0235(5) Uani 1 1 d . . . . .
H13A H 0.711860 0.779273 0.417322 0.035 Uiso 1 1 calc R U . . .
H13B H 0.620299 0.751913 0.521606 0.035 Uiso 1 1 calc R U . . .
H13C H 0.530954 0.740868 0.403077 0.035 Uiso 1 1 calc R U . . .
O3 O 0.9370(3) 0.4354(3) 0.8083(2) 0.0435(6) Uani 1 1 d . . . . .
C14 C 0.8595(3) 0.3222(4) 0.8482(3) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.779732 0.238581 0.782370 0.045 Uiso 1 1 calc R U . . .
H14B H 0.811109 0.363646 0.920374 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9809(3) 0.2710(3) 0.8796(3) 0.0310(6) Uani 1 1 d . . . . .
H15A H 0.938090 0.167459 0.870907 0.037 Uiso 1 1 calc R U . . .
H15B H 1.035963 0.336878 0.963430 0.037 Uiso 1 1 calc R U . . .
C16 C 1.0834(3) 0.2828(3) 0.7846(3) 0.0348(7) Uani 1 1 d . . . . .
H16A H 1.187563 0.289979 0.810234 0.042 Uiso 1 1 calc R U . . .
H16B H 1.040955 0.196788 0.704484 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0829(3) 0.4230(4) 0.7805(3) 0.0349(7) Uani 1 1 d . . . . .
H17A H 1.166149 0.509293 0.841202 0.042 Uiso 1 1 calc R U . . .
H17B H 1.097300 0.419375 0.698587 0.042 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0170
0.00 0.00 -1.00 0.1260
0.00 0.00 1.00 0.0830
1.00 -1.00 1.00 0.0370
-1.00 1.00 -1.00 0.0210
0.00 -1.00 -1.00 0.1210
0.00 1.00 1.00 0.0860
1.00 1.00 -1.00 0.0250
-1.00 -1.00 1.00 0.0260
-1.00 1.00 1.00 0.0740
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
Cl1 Zn1 S2 114.17(2) . . ?
N1 Zn1 Cl1 101.22(5) . . ?
N1 Zn1 S2 111.65(5) . . ?
N2 Zn1 Cl1 105.44(5) . . ?
N2 Zn1 S2 136.79(5) . . ?
N2 Zn1 N1 75.23(7) . . ?
N2 Zn1 N3 73.15(7) . . ?
N3 Zn1 Cl1 101.96(5) . . ?
N3 Zn1 S2 82.20(5) . . ?
N3 Zn1 N1 144.69(7) . . ?
C2 S1 C3 93.13(11) . . ?
C11 S2 Zn1 90.34(8) . . ?
Zn1 N1 H1 109.1 . . ?
C1 N1 Zn1 109.82(14) . . ?
C1 N1 H1 109.1 . . ?
C1 N1 C3 108.92(18) . . ?
C3 N1 Zn1 110.66(13) . . ?
C3 N1 H1 109.1 . . ?
C4 N2 Zn1 119.83(15) . . ?
C4 N2 C8 120.58(19) . . ?
C8 N2 Zn1 119.24(15) . . ?
C9 N3 Zn1 119.03(15) . . ?
C9 N3 C10 123.9(2) . . ?
C10 N3 Zn1 115.85(14) . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.6(2) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
S1 C2 H2A 110.8 . . ?
S1 C2 H2B 110.8 . . ?
C1 C2 S1 104.67(17) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 S1 106.72(15) . . ?
N1 C3 C4 109.93(18) . . ?
N1 C3 C12 110.51(19) . . ?
C4 C3 S1 109.00(16) . . ?
C12 C3 S1 111.16(16) . . ?
C12 C3 C4 109.47(19) . . ?
N2 C4 C3 115.11(19) . . ?
N2 C4 C5 121.3(2) . . ?
C5 C4 C3 123.5(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 121.2(2) . . ?
N2 C8 C9 113.53(19) . . ?
C7 C8 C9 125.3(2) . . ?
N3 C9 C8 114.4(2) . . ?
N3 C9 C13 126.2(2) . . ?
C8 C9 C13 119.4(2) . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C11 108.63(19) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
S2 C11 H11A 109.2 . . ?
S2 C11 H11B 109.2 . . ?
C10 C11 S2 112.20(17) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 O3 C14 108.6(2) . . ?
O3 C14 H14A 110.7 . . ?
O3 C14 H14B 110.7 . . ?
O3 C14 C15 105.4(2) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C14 C15 H15A 111.6 . . ?
C14 C15 H15B 111.6 . . ?
C14 C15 C16 101.1(2) . . ?
H15A C15 H15B 109.4 . . ?
C16 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 C15 102.1(2) . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
O3 C17 C16 106.5(2) . . ?
O3 C17 H17A 110.4 . . ?
O3 C17 H17B 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
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
Zn1 Cl1 2.2844(6) . ?
Zn1 S2 2.3069(6) . ?
Zn1 N1 2.2075(19) . ?
Zn1 N2 2.1119(18) . ?
Zn1 N3 2.2019(19) . ?
S1 C2 1.809(3) . ?
S1 C3 1.861(2) . ?
S2 C11 1.840(2) . ?
N1 H1 1.0000 . ?
N1 C1 1.476(3) . ?
N1 C3 1.480(3) . ?
N2 C4 1.325(3) . ?
N2 C8 1.354(3) . ?
N3 C9 1.272(3) . ?
N3 C10 1.456(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(3) . ?
C3 C12 1.525(3) . ?
C4 C5 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 C9 1.498(3) . ?
C9 C13 1.498(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3 C14 1.444(4) . ?
O3 C17 1.438(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.487(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
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
Zn1 S2 C11 C10 57.85(17) . . . . ?
Zn1 N1 C1 C2 167.76(15) . . . . ?
Zn1 N1 C3 S1 -149.50(10) . . . . ?
Zn1 N1 C3 C4 -31.4(2) . . . . ?
Zn1 N1 C3 C12 89.52(18) . . . . ?
Zn1 N2 C4 C3 5.1(3) . . . . ?
Zn1 N2 C4 C5 -171.69(18) . . . . ?
Zn1 N2 C8 C7 172.50(17) . . . . ?
Zn1 N2 C8 C9 -9.0(2) . . . . ?
Zn1 N3 C9 C8 -5.1(3) . . . . ?
Zn1 N3 C9 C13 172.54(19) . . . . ?
Zn1 N3 C10 C11 6.4(2) . . . . ?
S1 C3 C4 N2 135.04(18) . . . . ?
S1 C3 C4 C5 -48.2(3) . . . . ?
N1 C1 C2 S1 -41.5(2) . . . . ?
N1 C3 C4 N2 18.4(3) . . . . ?
N1 C3 C4 C5 -164.9(2) . . . . ?
N2 C4 C5 C6 -1.0(4) . . . . ?
N2 C8 C9 N3 9.0(3) . . . . ?
N2 C8 C9 C13 -168.8(2) . . . . ?
N3 C10 C11 S2 -46.2(2) . . . . ?
C1 N1 C3 S1 -28.7(2) . . . . ?
C1 N1 C3 C4 89.4(2) . . . . ?
C1 N1 C3 C12 -149.67(19) . . . . ?
C2 S1 C3 N1 3.59(17) . . . . ?
C2 S1 C3 C4 -115.09(17) . . . . ?
C2 S1 C3 C12 124.16(18) . . . . ?
C3 S1 C2 C1 21.09(19) . . . . ?
C3 N1 C1 C2 46.4(2) . . . . ?
C3 C4 C5 C6 -177.5(2) . . . . ?
C4 N2 C8 C7 -0.6(3) . . . . ?
C4 N2 C8 C9 177.85(19) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 N2 -0.6(3) . . . . ?
C6 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 N3 -172.6(2) . . . . ?
C7 C8 C9 C13 9.6(3) . . . . ?
C8 N2 C4 C3 178.18(19) . . . . ?
C8 N2 C4 C5 1.4(3) . . . . ?
C9 N3 C10 C11 173.8(2) . . . . ?
C10 N3 C9 C8 -172.1(2) . . . . ?
C10 N3 C9 C13 5.5(4) . . . . ?
C12 C3 C4 N2 -103.2(2) . . . . ?
C12 C3 C4 C5 73.5(3) . . . . ?
O3 C14 C15 C16 -34.9(3) . . . . ?
C14 O3 C17 C16 9.2(3) . . . . ?
C14 C15 C16 C17 39.6(3) . . . . ?
C15 C16 C17 O3 -30.7(3) . . . . ?
C17 O3 C14 C15 16.7(3) . . . . ?
