#------------------------------------------------------------------------------
#$Date: 2022-06-09 01:00:02 +0200 (Thu 09 de Jun de 2022) $
#$Revision: 275932 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/04/7710456.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_7710456
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 H19 Cl2 Fe N3 S2, C4 H7 O'
_chemical_formula_sum            'C17 H26 Cl2 Fe N3 O S2'
_chemical_formula_weight         479.28
_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   mixed
_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                79.604(2)
_cell_angle_beta                 83.267(2)
_cell_angle_gamma                81.096(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3772(5)
_cell_length_b                   11.7069(8)
_cell_length_c                   12.7130(8)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.21
_cell_volume                     1062.39(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36783
_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         30.518
_diffrn_reflns_theta_min         1.635
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.9287.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Rod
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0337
_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)+(0.0361P)²+0.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5842
_reflns_number_total             6491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01339h2.cif
_cod_data_source_block           mr_1_231_fecl2l
_cod_database_code               7710456
_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   0.857
_shelx_estimated_absorpt_t_min   0.693
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H00E,H00H), C2(H00K,H00L), C10(H00M,H00N), C11(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H00D), C6(H00G), C7(H00F), C14(H00R)
2.c Idealised Me refined as rotating group:
 C12(H00A,H00B,H00C), C13(H00O,H00P,H00Q), C16(H00S,H00T,H00U), C17(H00V,H00W,
 H00X)
;
_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
Fe1 Fe 0.45714(3) 0.36000(2) 0.20687(2) 0.01319(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44160(6) 0.27649(4) 0.05414(3) 0.02297(9) Uani 1 1 d . . . . .
Cl2 Cl 0.76295(6) 0.37214(4) 0.21273(4) 0.02361(9) Uani 1 1 d . . . . .
S1 S 0.16979(6) 0.13901(4) 0.50719(3) 0.02158(9) Uani 1 1 d . . . . .
S2 S 0.10664(9) 0.72880(4) 0.20068(4) 0.03535(13) Uani 1 1 d . . . . .
N1 N 0.35748(19) 0.20795(12) 0.31787(11) 0.0152(2) Uani 1 1 d . . . . .
H009 H 0.422(3) 0.141(2) 0.3093(19) 0.024(6) Uiso 1 1 d . . . . .
N2 N 0.31449(19) 0.42642(12) 0.34379(10) 0.0151(2) Uani 1 1 d . . . . .
N3 N 0.33503(19) 0.54240(12) 0.14564(11) 0.0151(2) Uani 1 1 d . . . . .
H007 H 0.403(3) 0.572(2) 0.0927(19) 0.020(5) Uiso 1 1 d . . . . .
C1 C 0.1698(2) 0.19563(16) 0.29520(14) 0.0217(3) Uani 1 1 d . . . . .
H00E H 0.174413 0.167922 0.225694 0.026 Uiso 1 1 calc R U . . .
H00H H 0.089928 0.272193 0.291175 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0933(3) 0.10691(17) 0.38622(15) 0.0252(4) Uani 1 1 d . . . . .
H00K H 0.142377 0.025764 0.375619 0.030 Uiso 1 1 calc R U . . .
H00L H -0.042932 0.116475 0.390255 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3517(2) 0.22354(13) 0.43023(12) 0.0152(3) Uani 1 1 d . . . . .
C4 C 0.2979(2) 0.35317(14) 0.43775(12) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.2464(2) 0.39531(15) 0.53367(13) 0.0193(3) Uani 1 1 d . . . . .
H00D H 0.236497 0.342822 0.599786 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2096(2) 0.51587(16) 0.53114(13) 0.0209(3) Uani 1 1 d . . . . .
H00G H 0.176676 0.546700 0.596002 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2211(2) 0.59131(15) 0.43304(13) 0.0202(3) Uani 1 1 d . . . . .
H00F H 0.192985 0.673797 0.429687 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2748(2) 0.54282(14) 0.34016(13) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.3103(3) 0.61647(14) 0.23011(13) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.0602(3) 0.66801(17) 0.08589(16) 0.0280(4) Uani 1 1 d . . . . .
H00M H -0.073913 0.670683 0.083091 0.034 Uiso 1 1 calc R U . . .
H00N H 0.112076 0.711788 0.017852 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1551(2) 0.54180(15) 0.10485(14) 0.0209(3) Uani 1 1 d . . . . .
H00I H 0.078370 0.492520 0.157982 0.025 Uiso 1 1 calc R U . . .
H00J H 0.173808 0.509564 0.036951 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5393(2) 0.17891(15) 0.47306(14) 0.0200(3) Uani 1 1 d . . . . .
H00A H 0.531247 0.184777 0.549441 0.030 Uiso 1 1 calc R U . . .
H00B H 0.631165 0.226452 0.433194 0.030 Uiso 1 1 calc R U . . .
H00C H 0.575788 0.096883 0.464017 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4845(3) 0.67237(17) 0.23038(15) 0.0281(4) Uani 1 1 d . . . . .
H00O H 0.510523 0.720096 0.160085 0.042 Uiso 1 1 calc R U . . .
H00P H 0.588647 0.610662 0.245173 0.042 Uiso 1 1 calc R U . . .
H00Q H 0.465942 0.722127 0.286051 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4797(2) -0.02778(13) 0.27735(13) 0.0360(3) Uani 1 1 d . . . . .
C14 C 0.5462(3) -0.04372(15) 0.18698(17) 0.0298(4) Uani 1 1 d . . . . .
H00R H 0.474164 -0.077305 0.146578 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7092(3) -0.01840(14) 0.14058(13) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.7682(3) -0.03340(19) 0.03025(16) 0.0330(4) Uani 1 1 d . . . . .
H00S H 0.683697 -0.077470 0.005255 0.049 Uiso 1 1 calc R U . . .
H00T H 0.893046 -0.076525 0.026381 0.049 Uiso 1 1 calc R U . . .
H00U H 0.767509 0.043657 -0.015344 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8254(3) 0.03836(19) 0.19439(17) 0.0333(4) Uani 1 1 d . . . . .
H00V H 0.819999 0.121174 0.161765 0.050 Uiso 1 1 calc R U . . .
H00W H 0.952857 -0.000232 0.186889 0.050 Uiso 1 1 calc R U . . .
H00X H 0.781492 0.032316 0.270735 0.050 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'
Fe Fe 0.3463 0.8444 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.1470
1.00 0.00 1.00 0.1250
0.00 -1.00 -1.00 0.0710
-1.00 0.00 0.00 0.1610
1.00 0.00 0.00 0.1290
-1.00 -1.00 0.00 0.1640
1.00 1.00 0.00 0.1410
0.00 1.00 -1.00 0.0650
0.00 0.00 -1.00 0.0740
0.00 0.00 1.00 0.0650
0.00 2.00 -1.00 0.0580
0.00 -2.00 1.00 0.0580
0.00 2.00 1.00 0.0410
0.00 -2.00 -1.00 0.0680
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
Cl2 Fe1 Cl1 105.778(18) . . ?
N1 Fe1 Cl1 92.74(4) . . ?
N1 Fe1 Cl2 113.86(4) . . ?
N2 Fe1 Cl1 147.83(4) . . ?
N2 Fe1 Cl2 106.38(4) . . ?
N2 Fe1 N1 73.33(5) . . ?
N2 Fe1 N3 74.45(5) . . ?
N3 Fe1 Cl1 98.48(4) . . ?
N3 Fe1 Cl2 104.37(4) . . ?
N3 Fe1 N1 135.32(5) . . ?
C2 S1 C3 92.95(8) . . ?
C10 S2 C9 93.27(8) . . ?
Fe1 N1 H009 113.6(15) . . ?
C1 N1 Fe1 109.82(10) . . ?
C1 N1 H009 104.0(16) . . ?
C3 N1 Fe1 111.01(9) . . ?
C3 N1 H009 109.5(15) . . ?
C3 N1 C1 108.64(13) . . ?
C4 N2 Fe1 119.06(11) . . ?
C8 N2 Fe1 119.23(10) . . ?
C8 N2 C4 120.46(14) . . ?
Fe1 N3 H007 110.2(15) . . ?
C9 N3 Fe1 111.33(10) . . ?
C9 N3 H007 109.2(15) . . ?
C9 N3 C11 109.67(13) . . ?
C11 N3 Fe1 109.93(10) . . ?
C11 N3 H007 106.3(15) . . ?
N1 C1 H00E 110.2 . . ?
N1 C1 H00H 110.2 . . ?
N1 C1 C2 107.72(14) . . ?
H00E C1 H00H 108.5 . . ?
C2 C1 H00E 110.2 . . ?
C2 C1 H00H 110.2 . . ?
S1 C2 H00K 110.8 . . ?
S1 C2 H00L 110.8 . . ?
C1 C2 S1 104.87(12) . . ?
C1 C2 H00K 110.8 . . ?
C1 C2 H00L 110.8 . . ?
H00K C2 H00L 108.8 . . ?
N1 C3 S1 106.76(10) . . ?
N1 C3 C4 109.22(12) . . ?
N1 C3 C12 110.31(13) . . ?
C4 C3 S1 109.27(11) . . ?
C4 C3 C12 110.13(13) . . ?
C12 C3 S1 111.09(11) . . ?
N2 C4 C3 114.79(13) . . ?
N2 C4 C5 121.28(15) . . ?
C5 C4 C3 123.82(14) . . ?
C4 C5 H00D 120.6 . . ?
C4 C5 C6 118.71(15) . . ?
C6 C5 H00D 120.6 . . ?
C5 C6 H00G 120.1 . . ?
C5 C6 C7 119.74(15) . . ?
C7 C6 H00G 120.1 . . ?
C6 C7 H00F 120.8 . . ?
C8 C7 C6 118.36(15) . . ?
C8 C7 H00F 120.8 . . ?
N2 C8 C7 121.40(15) . . ?
N2 C8 C9 115.34(13) . . ?
C7 C8 C9 123.02(14) . . ?
N3 C9 S2 106.69(11) . . ?
N3 C9 C8 110.32(13) . . ?
N3 C9 C13 110.17(14) . . ?
C8 C9 S2 109.84(12) . . ?
C8 C9 C13 107.95(14) . . ?
C13 C9 S2 111.89(12) . . ?
S2 C10 H00M 110.9 . . ?
S2 C10 H00N 110.9 . . ?
H00M C10 H00N 108.9 . . ?
C11 C10 S2 104.40(12) . . ?
C11 C10 H00M 110.9 . . ?
C11 C10 H00N 110.9 . . ?
N3 C11 C10 107.59(14) . . ?
N3 C11 H00I 110.2 . . ?
N3 C11 H00J 110.2 . . ?
C10 C11 H00I 110.2 . . ?
C10 C11 H00J 110.2 . . ?
H00I C11 H00J 108.5 . . ?
C3 C12 H00A 109.5 . . ?
C3 C12 H00B 109.5 . . ?
C3 C12 H00C 109.5 . . ?
H00A C12 H00B 109.5 . . ?
H00A C12 H00C 109.5 . . ?
H00B C12 H00C 109.5 . . ?
C9 C13 H00O 109.5 . . ?
C9 C13 H00P 109.5 . . ?
C9 C13 H00Q 109.5 . . ?
H00O C13 H00P 109.5 . . ?
H00O C13 H00Q 109.5 . . ?
H00P C13 H00Q 109.5 . . ?
O1 C14 H00R 116.9 . . ?
O1 C14 C15 126.1(2) . . ?
C15 C14 H00R 116.9 . . ?
C14 C15 C16 121.28(18) . . ?
C14 C15 C17 120.79(18) . . ?
C16 C15 C17 117.54(18) . . ?
C15 C16 H00S 109.5 . . ?
C15 C16 H00T 109.5 . . ?
C15 C16 H00U 109.5 . . ?
H00S C16 H00T 109.5 . . ?
H00S C16 H00U 109.5 . . ?
H00T C16 H00U 109.5 . . ?
C15 C17 H00V 109.5 . . ?
C15 C17 H00W 109.5 . . ?
C15 C17 H00X 109.5 . . ?
H00V C17 H00W 109.5 . . ?
H00V C17 H00X 109.5 . . ?
H00W C17 H00X 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
Fe1 Cl1 2.3476(5) . ?
Fe1 Cl2 2.2930(5) . ?
Fe1 N1 2.2261(14) . ?
Fe1 N2 2.1325(13) . ?
Fe1 N3 2.2240(14) . ?
S1 C2 1.8173(19) . ?
S1 C3 1.8683(16) . ?
S2 C9 1.8623(18) . ?
S2 C10 1.822(2) . ?
N1 H009 0.87(2) . ?
N1 C1 1.480(2) . ?
N1 C3 1.467(2) . ?
N2 C4 1.3438(19) . ?
N2 C8 1.342(2) . ?
N3 H007 0.85(2) . ?
N3 C9 1.476(2) . ?
N3 C11 1.482(2) . ?
C1 H00E 0.9900 . ?
C1 H00H 0.9900 . ?
C1 C2 1.527(2) . ?
C2 H00K 0.9900 . ?
C2 H00L 0.9900 . ?
C3 C4 1.525(2) . ?
C3 C12 1.528(2) . ?
C4 C5 1.388(2) . ?
C5 H00D 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H00G 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H00F 0.9500 . ?
C7 C8 1.391(2) . ?
C8 C9 1.522(2) . ?
C9 C13 1.531(3) . ?
C10 H00M 0.9900 . ?
C10 H00N 0.9900 . ?
C10 C11 1.524(2) . ?
C11 H00I 0.9900 . ?
C11 H00J 0.9900 . ?
C12 H00A 0.9800 . ?
C12 H00B 0.9800 . ?
C12 H00C 0.9800 . ?
C13 H00O 0.9800 . ?
C13 H00P 0.9800 . ?
C13 H00Q 0.9800 . ?
O1 C14 1.230(3) . ?
C14 H00R 0.9500 . ?
C14 C15 1.328(3) . ?
C15 C16 1.453(3) . ?
C15 C17 1.457(3) . ?
C16 H00S 0.9800 . ?
C16 H00T 0.9800 . ?
C16 H00U 0.9800 . ?
C17 H00V 0.9800 . ?
C17 H00W 0.9800 . ?
C17 H00X 0.9800 . ?
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
Fe1 N1 C1 C2 -169.06(11) . . . . ?
Fe1 N1 C3 S1 152.86(7) . . . . ?
Fe1 N1 C3 C4 34.83(14) . . . . ?
Fe1 N1 C3 C12 -86.34(13) . . . . ?
Fe1 N2 C4 C3 -11.59(18) . . . . ?
Fe1 N2 C4 C5 164.68(12) . . . . ?
Fe1 N2 C8 C7 -165.12(13) . . . . ?
Fe1 N2 C8 C9 9.35(19) . . . . ?
Fe1 N3 C9 S2 -149.60(7) . . . . ?
Fe1 N3 C9 C8 -30.34(16) . . . . ?
Fe1 N3 C9 C13 88.75(14) . . . . ?
Fe1 N3 C11 C10 168.47(11) . . . . ?
S1 C3 C4 N2 -132.88(12) . . . . ?
S1 C3 C4 C5 50.96(19) . . . . ?
S2 C10 C11 N3 -41.00(17) . . . . ?
N1 C1 C2 S1 39.51(17) . . . . ?
N1 C3 C4 N2 -16.43(18) . . . . ?
N1 C3 C4 C5 167.41(15) . . . . ?
N2 C4 C5 C6 0.7(2) . . . . ?
N2 C8 C9 S2 132.20(13) . . . . ?
N2 C8 C9 N3 14.9(2) . . . . ?
N2 C8 C9 C13 -105.56(17) . . . . ?
C1 N1 C3 S1 32.00(14) . . . . ?
C1 N1 C3 C4 -86.03(15) . . . . ?
C1 N1 C3 C12 152.81(13) . . . . ?
C2 S1 C3 N1 -7.42(12) . . . . ?
C2 S1 C3 C4 110.58(12) . . . . ?
C2 S1 C3 C12 -127.72(13) . . . . ?
C3 S1 C2 C1 -17.88(13) . . . . ?
C3 N1 C1 C2 -47.48(18) . . . . ?
C3 C4 C5 C6 176.67(15) . . . . ?
C4 N2 C8 C7 2.0(2) . . . . ?
C4 N2 C8 C9 176.44(14) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C7 C8 N2 0.2(3) . . . . ?
C6 C7 C8 C9 -173.88(16) . . . . ?
C7 C8 C9 S2 -53.4(2) . . . . ?
C7 C8 C9 N3 -170.76(15) . . . . ?
C7 C8 C9 C13 68.8(2) . . . . ?
C8 N2 C4 C3 -178.70(14) . . . . ?
C8 N2 C4 C5 -2.4(2) . . . . ?
C9 S2 C10 C11 21.42(14) . . . . ?
C9 N3 C11 C10 45.74(18) . . . . ?
C10 S2 C9 N3 2.79(13) . . . . ?
C10 S2 C9 C8 -116.79(13) . . . . ?
C10 S2 C9 C13 123.34(13) . . . . ?
C11 N3 C9 S2 -27.71(15) . . . . ?
C11 N3 C9 C8 91.55(16) . . . . ?
C11 N3 C9 C13 -149.36(14) . . . . ?
C12 C3 C4 N2 104.84(16) . . . . ?
C12 C3 C4 C5 -71.32(19) . . . . ?
O1 C14 C15 C16 -175.57(18) . . . . ?
O1 C14 C15 C17 -2.9(3) . . . . ?
