#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:01:35 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247717.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_7247717
loop_
_publ_author_name
'Madhesiya, Avinash'
'Dash, Sibananda G.'
'Gupta, Princi'
'Akhir, Abdul'
'Saxena, Deepanshi'
'Maitra, Rahul'
'Chopra, Sidharth'
'Thakur, Tejender S.'
_publ_section_title
;
 Development of new multicomponent crystals of the antifungal drug
 tioconazole and the assessment of their biopharmaceutical attributes
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6758
_journal_page_last               6776
_journal_paper_doi               10.1039/D3CE00948C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C16 H14 Cl3 N2 O S, C7 O3 S'
_chemical_formula_sum            'C23 H14 Cl3 N2 O4 S2'
_chemical_formula_weight         552.83
_chemical_name_common            'Tioconazole-p-tolunesulfonate salt'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.370(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.7499(12)
_cell_length_b                   6.6873(5)
_cell_length_c                   26.7737(10)
_cell_measurement_reflns_used    8898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2740
_cell_measurement_theta_min      2.4880
_cell_volume                     4938.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 44.9385
	          2theta: -19.6987
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 44.9385
	          2theta: -19.6987
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9385
	          2theta: -19.6987
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9385
	          2theta: -19.6987

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24527
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.292
_diffrn_reflns_theta_min         2.933
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0770
_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)+(0.0985P)²+9.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             7127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00948c2.cif
_cod_data_source_block           TCZ-PTSA
_cod_depositor_comments
'Adding full bibliography for 7247709--7247724.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247717
_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_min   0.904
_shelx_estimated_absorpt_t_max   0.956
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'
'-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
C1 C 0.16778(10) 0.1928(6) 0.41395(12) 0.0291(8) Uani 1 1 d . . . . .
C2 C 0.19124(11) 0.0550(6) 0.45152(12) 0.0317(8) Uani 1 1 d . . . . .
C3 C 0.20125(12) 0.0898(7) 0.50449(12) 0.0353(9) Uani 1 1 d . . . . .
H3 H 0.217006 -0.007836 0.529287 0.042 Uiso 1 1 calc R U . . .
C4 C 0.18740(12) 0.2721(7) 0.51974(12) 0.0355(9) Uani 1 1 d . . . . .
C5 C 0.16482(12) 0.4179(7) 0.48442(13) 0.0360(9) Uani 1 1 d . . . . .
H5 H 0.156393 0.543578 0.495940 0.043 Uiso 1 1 calc R U . . .
C6 C 0.15480(12) 0.3748(7) 0.43138(13) 0.0361(9) Uani 1 1 d . . . . .
H6 H 0.138746 0.472048 0.406632 0.043 Uiso 1 1 calc R U . . .
C7 C 0.15160(11) 0.1438(6) 0.35598(11) 0.0287(7) Uani 1 1 d . . . . .
H7 H 0.173920 0.043148 0.347435 0.034 Uiso 1 1 calc R U . . .
C8 C 0.10038(12) 0.0585(6) 0.34437(11) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.101353 -0.067006 0.364253 0.039 Uiso 1 1 calc R U . . .
H8B H 0.079538 0.154687 0.356186 0.039 Uiso 1 1 calc R U . . .
C9 C 0.07493(11) -0.1595(7) 0.26638(13) 0.0339(8) Uani 1 1 d . . . . .
H9 H 0.085866 -0.282691 0.283305 0.041 Uiso 1 1 calc R U . . .
C10 C 0.04251(12) 0.0608(7) 0.20591(13) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.026760 0.117763 0.172978 0.044 Uiso 1 1 calc R U . . .
C11 C 0.05882(12) 0.1609(7) 0.25145(14) 0.0386(9) Uani 1 1 d . . . . .
H11 H 0.056839 0.300751 0.256786 0.046 Uiso 1 1 calc R U . . .
C12 C 0.19447(11) 0.3735(6) 0.31696(13) 0.0336(8) Uani 1 1 d . . . . .
H12A H 0.211032 0.254344 0.308185 0.040 Uiso 1 1 calc R U . . .
H12B H 0.215583 0.433856 0.349179 0.040 Uiso 1 1 calc R U . . .
C13 C 0.20835(11) 0.6984(6) 0.27337(12) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.18460(11) 0.5218(6) 0.27326(12) 0.0312(8) Uani 1 1 d . . . . .
C15 C 0.14895(12) 0.4927(7) 0.22419(12) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.128942 0.377302 0.216129 0.041 Uiso 1 1 calc R U . . .
C16 C 0.14661(12) 0.6455(7) 0.19053(13) 0.0387(9) Uani 1 1 d . . . . .
H16 H 0.124548 0.650289 0.156639 0.046 Uiso 1 1 calc R U . . .
C17 C 0.04008(12) 0.6397(7) 0.44159(13) 0.0372(9) Uani 1 1 d . . . . .
C18A C 0.0572(4) 0.5567(17) 0.4850(4) 0.025(2) Uiso 0.386(9) 1 d . . P . .
C19A C 0.0728(3) 0.6660(19) 0.5330(4) 0.026(2) Uiso 0.386(9) 1 d . . P . .
C20A C 0.0663(4) 0.8704(18) 0.5327(4) 0.033(2) Uiso 0.386(9) 1 d . . P . .
C21A C 0.0425(5) 0.968(2) 0.4873(5) 0.053(3) Uiso 0.386(9) 1 d . . P . .
C22A C 0.0274(4) 0.8605(18) 0.4384(4) 0.042(3) Uiso 0.386(9) 1 d . . P . .
C23A C 0.0839(4) 0.9790(19) 0.5852(4) 0.039(3) Uiso 0.386(9) 1 d . . P . .
C18B C 0.0486(3) 0.5058(12) 0.4882(3) 0.0339(16) Uiso 0.614(9) 1 d . . P . .
C19B C 0.0683(2) 0.5946(13) 0.5371(2) 0.0324(15) Uiso 0.614(9) 1 d . . P . .
C20B C 0.0804(2) 0.7992(13) 0.5409(2) 0.0345(14) Uiso 0.614(9) 1 d . . P . .
C21B C 0.0737(3) 0.9185(11) 0.4957(3) 0.0424(18) Uiso 0.614(9) 1 d . . P . .
C22B C 0.0533(2) 0.8309(10) 0.4467(2) 0.0330(14) Uiso 0.614(9) 1 d . . P . .
C23B C 0.1019(3) 0.8951(15) 0.5954(3) 0.054(2) Uiso 0.614(9) 1 d . . P . .
N1 N 0.07905(10) 0.0176(5) 0.28880(10) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.05278(10) -0.1358(6) 0.21589(11) 0.0355(8) Uani 1 1 d . . . . .
O1 O 0.14884(8) 0.3180(4) 0.32441(8) 0.0304(6) Uani 1 1 d . . . . .
O2 O 0.02243(9) 0.3075(4) 0.39016(9) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.04849(8) 0.5930(5) 0.34851(9) 0.0382(6) Uani 1 1 d . . . . .
O4 O -0.03224(8) 0.5841(5) 0.35908(10) 0.0413(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20736(4) -0.17796(17) 0.43195(3) 0.0442(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19842(3) 0.32053(18) 0.58627(3) 0.0434(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25505(3) 0.79481(17) 0.32259(3) 0.0397(3) Uani 1 1 d . . . . .
S1 S 0.18797(3) 0.82968(18) 0.21594(3) 0.0397(3) Uani 1 1 d . . . . .
S2 S 0.01842(3) 0.51993(16) 0.38012(3) 0.0317(2) Uani 1 1 d . . . . .
H2N H 0.0470(16) -0.231(7) 0.1980(17) 0.043(13) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 117.3(3) . . ?
C2 C1 C7 122.7(3) . . ?
C6 C1 C7 119.7(3) . . ?
C3 C2 C1 123.2(4) . . ?
C3 C2 Cl1 117.4(3) . . ?
C1 C2 Cl1 119.3(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 122.6(3) . . ?
C3 C4 Cl2 118.7(3) . . ?
C5 C4 Cl2 118.7(3) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O1 C7 C1 112.2(3) . . ?
O1 C7 C8 107.1(3) . . ?
C1 C7 C8 106.7(2) . . ?
O1 C7 H7 110.2 . . ?
C1 C7 H7 110.2 . . ?
C8 C7 H7 110.2 . . ?
N1 C8 C7 112.3(2) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 N2 108.1(4) . . ?
N1 C9 H9 125.9 . . ?
N2 C9 H9 125.9 . . ?
C11 C10 N2 107.5(3) . . ?
C11 C10 H10 126.2 . . ?
N2 C10 H10 126.2 . . ?
C10 C11 N1 106.0(4) . . ?
C10 C11 H11 127.0 . . ?
N1 C11 H11 127.0 . . ?
O1 C12 C14 107.5(3) . . ?
O1 C12 H12A 110.2 . . ?
C14 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C14 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 C13 Cl3 127.5(3) . . ?
C14 C13 S1 113.3(2) . . ?
Cl3 C13 S1 119.2(2) . . ?
C13 C14 C15 110.4(3) . . ?
C13 C14 C12 125.9(3) . . ?
C15 C14 C12 123.7(4) . . ?
C16 C15 C14 113.4(4) . . ?
C16 C15 H15 123.3 . . ?
C14 C15 H15 123.3 . . ?
C15 C16 S1 112.3(3) . . ?
C15 C16 H16 123.8 . . ?
S1 C16 H16 123.8 . . ?
C18A C17 C22B 107.6(6) . . ?
C18A C17 C18B 15.6(5) . . ?
C22B C17 C18B 120.9(5) . . ?
C18A C17 C22A 120.5(7) . . ?
C22B C17 C22A 29.2(4) . . ?
C18B C17 C22A 127.5(5) . . ?
C18A C17 S2 126.9(6) . . ?
C22B C17 S2 123.0(4) . . ?
C18B C17 S2 115.7(4) . . ?
C22A C17 S2 111.7(5) . . ?
C17 C18A C19B 141.4(10) . . ?
C17 C18A C19A 123.0(10) . . ?
C19B C18A C19A 21.0(5) . . ?
C19B C19A C20B 154(2) . . ?
C19B C19A C20A 151.4(18) . . ?
C20B C19A C20A 21.9(7) . . ?
C19B C19A C18A 71.7(15) . . ?
C20B C19A C18A 133.5(11) . . ?
C20A C19A C18A 119.5(9) . . ?
C19B C19A C18B 57.4(14) . . ?
C20B C19A C18B 146.5(11) . . ?
C20A C19A C18B 128.7(8) . . ?
C18A C19A C18B 15.4(5) . . ?
C19B C19A C21B 161.1(17) . . ?
C20B C19A C21B 41.9(7) . . ?
C20A C19A C21B 33.6(5) . . ?
C18A C19A C21B 91.7(7) . . ?
C18B C19A C21B 105.0(6) . . ?
C20B C20A C21B 105.4(14) . . ?
C20B C20A C19A 33.6(11) . . ?
C21B C20A C19A 103.3(10) . . ?
C20B C20A C21A 141.5(16) . . ?
C21B C20A C21A 41.7(7) . . ?
C19A C20A C21A 120.3(10) . . ?
C20B C20A C23A 91.5(14) . . ?
C21B C20A C23A 125.4(10) . . ?
C19A C20A C23A 117.1(10) . . ?
C21A C20A C23A 122.5(11) . . ?
C20B C20A C23B 65.1(12) . . ?
C21B C20A C23B 129.2(9) . . ?
C19A C20A C23B 92.8(8) . . ?
C21A C20A C23B 146.2(10) . . ?
C23A C20A C23B 26.4(5) . . ?
C20B C20A C19B 37.8(12) . . ?
C21B C20A C19B 109.4(9) . . ?
C19A C20A C19B 7.7(5) . . ?
C21A C20A C19B 121.7(9) . . ?
C23A C20A C19B 114.7(8) . . ?
C23B C20A C19B 92.0(6) . . ?
C21B C21A C20A 53.8(9) . . ?
C21B C21A C22A 93.8(12) . . ?
C20A C21A C22A 120.8(12) . . ?
C21B C21A C22B 65.0(9) . . ?
C20A C21A C22B 101.3(10) . . ?
C22A C21A C22B 28.8(5) . . ?
C21B C21A C20B 45.2(8) . . ?
C20A C21A C20B 11.7(5) . . ?
C22A C21A C20B 110.5(10) . . ?
C22B C21A C20B 89.6(7) . . ?
C22B C22A C21A 80.9(12) . . ?
C22B C22A C17 61.2(10) . . ?
C21A C22A C17 115.2(9) . . ?
C22B C22A C21B 49.6(9) . . ?
C21A C22A C21B 31.4(6) . . ?
C17 C22A C21B 93.1(7) . . ?
C23B C23A C20A 89.7(13) . . ?
C23B C23A C20B 67.9(11) . . ?
C20A C23A C20B 21.9(4) . . ?
C19B C18B C17 116.9(7) . . ?
C19B C18B C19A 18.0(4) . . ?
C17 C18B C19A 99.0(6) . . ?
C19A C19B C18A 87.3(16) . . ?
C19A C19B C18B 104.6(16) . . ?
C18A C19B C18B 18.4(5) . . ?
C19A C19B C20B 16.8(13) . . ?
C18A C19B C20B 103.7(7) . . ?
C18B C19B C20B 120.4(6) . . ?
C19A C19B C20A 20.9(14) . . ?
C18A C19B C20A 97.3(7) . . ?
C18B C19B C20A 111.5(6) . . ?
C20B C19B C20A 15.7(4) . . ?
C20A C20B C19A 124.5(17) . . ?
C20A C20B C19B 126.5(15) . . ?
C19A C20B C19B 9.3(7) . . ?
C20A C20B C21B 49.5(11) . . ?
C19A C20B C21B 112.2(9) . . ?
C19B C20B C21B 120.9(6) . . ?
C20A C20B C23B 93.5(14) . . ?
C19A C20B C23B 128.2(9) . . ?
C19B C20B C23B 119.7(6) . . ?
C21B C20B C23B 119.4(7) . . ?
C20A C20B C23A 66.6(13) . . ?
C19A C20B C23A 144.8(9) . . ?
C19B C20B C23A 135.7(6) . . ?
C21B C20B C23A 99.6(7) . . ?
C23B C20B C23A 27.0(4) . . ?
C20A C20B C21A 26.8(11) . . ?
C19A C20B C21A 110.3(9) . . ?
C19B C20B C21A 116.3(6) . . ?
C21B C20B C21A 27.5(5) . . ?
C23B C20B C21A 117.0(7) . . ?
C23A C20B C21A 90.9(7) . . ?
C21A C21B C20A 84.5(11) . . ?
C21A C21B C22B 78.5(10) . . ?
C20A C21B C22B 125.1(9) . . ?
C21A C21B C20B 107.4(10) . . ?
C20A C21B C20B 25.1(6) . . ?
C22B C21B C20B 118.9(7) . . ?
C21A C21B C22A 54.8(10) . . ?
C20A C21B C22A 115.0(8) . . ?
C22B C21B C22A 23.7(4) . . ?
C20B C21B C22A 120.4(6) . . ?
C21A C21B C19A 106.3(10) . . ?
C20A C21B C19A 43.1(7) . . ?
C22B C21B C19A 93.1(5) . . ?
C20B C21B C19A 25.9(4) . . ?
C22A C21B C19A 97.9(6) . . ?
C22A C22B C17 89.5(11) . . ?
C22A C22B C21B 106.8(12) . . ?
C17 C22B C21B 122.0(6) . . ?
C22A C22B C21A 70.3(11) . . ?
C17 C22B C21A 122.9(7) . . ?
C21B C22B C21A 36.5(5) . . ?
C23A C23B C20B 85.2(12) . . ?
C23A C23B C20A 63.8(11) . . ?
C20B C23B C20A 21.4(4) . . ?
C9 N1 C11 109.1(3) . . ?
C9 N1 C8 126.0(3) . . ?
C11 N1 C8 124.9(3) . . ?
C9 N2 C10 109.3(3) . . ?
C9 N2 H2N 119(4) . . ?
C10 N2 H2N 132(4) . . ?
C7 O1 C12 113.2(2) . . ?
C16 S1 C13 90.66(19) . . ?
O2 S2 O3 114.17(17) . . ?
O2 S2 O4 112.15(17) . . ?
O3 S2 O4 111.49(16) . . ?
O2 S2 C17 106.37(18) . . ?
O3 S2 C17 106.07(16) . . ?
O4 S2 C17 105.91(17) . . ?
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
C1 C2 1.390(5) . ?
C1 C6 1.392(5) . ?
C1 C7 1.525(4) . ?
C2 C3 1.385(4) . ?
C2 Cl1 1.747(4) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 Cl2 1.749(3) . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.428(4) . ?
C7 C8 1.527(5) . ?
C7 H7 1.0000 . ?
C8 N1 1.466(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.318(5) . ?
C9 N2 1.331(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(5) . ?
C10 N2 1.357(6) . ?
C10 H10 0.9500 . ?
C11 N1 1.389(5) . ?
C11 H11 0.9500 . ?
C12 O1 1.430(4) . ?
C12 C14 1.499(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.364(5) . ?
C13 Cl3 1.720(3) . ?
C13 S1 1.723(4) . ?
C14 C15 1.434(5) . ?
C15 C16 1.352(5) . ?
C15 H15 0.9500 . ?
C16 S1 1.714(4) . ?
C16 H16 0.9500 . ?
C17 C18A 1.256(10) . ?
C17 C22B 1.330(7) . ?
C17 C18B 1.499(8) . ?
C17 C22A 1.518(13) . ?
C17 S2 1.778(4) . ?
C18A C19B 1.365(11) . ?
C18A C19A 1.436(13) . ?
C19A C19B 0.515(12) . ?
C19A C20B 0.927(12) . ?
C19A C20A 1.379(16) . ?
C19A C18B 1.612(13) . ?
C19A C21B 1.965(14) . ?
C20A C20B 0.623(11) . ?
C20A C21B 1.118(11) . ?
C20A C21A 1.380(16) . ?
C20A C23A 1.534(14) . ?
C20A C23B 1.709(13) . ?
C20A C19B 1.848(14) . ?
C21A C21B 0.922(13) . ?
C21A C22A 1.448(16) . ?
C21A C22B 1.518(14) . ?
C21A C20B 1.907(15) . ?
C22A C22B 0.741(11) . ?
C22A C21B 1.768(13) . ?
C23A C23B 0.760(12) . ?
C23A C20B 1.671(14) . ?
C18B C19B 1.403(9) . ?
C19B C20B 1.408(10) . ?
C20B C21B 1.417(10) . ?
C20B C23B 1.553(10) . ?
C21B C22B 1.405(9) . ?
N2 H2N 0.78(5) . ?
O2 S2 1.444(3) . ?
O3 S2 1.454(2) . ?
O4 S2 1.470(2) . ?
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
C6 C1 C2 C3 1.1(5) . . . . ?
C7 C1 C2 C3 -172.5(3) . . . . ?
C6 C1 C2 Cl1 178.8(2) . . . . ?
C7 C1 C2 Cl1 5.1(4) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
Cl1 C2 C3 C4 -178.5(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 Cl2 178.9(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
Cl2 C4 C5 C6 -177.9(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C7 C1 C6 C5 173.8(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C2 C1 C7 O1 -153.8(3) . . . . ?
C6 C1 C7 O1 32.7(4) . . . . ?
C2 C1 C7 C8 89.1(4) . . . . ?
C6 C1 C7 C8 -84.4(4) . . . . ?
O1 C7 C8 N1 55.7(4) . . . . ?
C1 C7 C8 N1 176.0(3) . . . . ?
N2 C10 C11 N1 -0.1(4) . . . . ?
Cl3 C13 C14 C15 -178.1(3) . . . . ?
S1 C13 C14 C15 0.7(4) . . . . ?
Cl3 C13 C14 C12 0.3(5) . . . . ?
S1 C13 C14 C12 179.1(3) . . . . ?
O1 C12 C14 C13 132.9(3) . . . . ?
O1 C12 C14 C15 -48.9(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C12 C14 C15 C16 -179.5(3) . . . . ?
C14 C15 C16 S1 1.1(4) . . . . ?
C22B C17 C18A C19B 33.1(15) . . . . ?
C18B C17 C18A C19B -117(3) . . . . ?
C22A C17 C18A C19B 4.2(17) . . . . ?
S2 C17 C18A C19B -164.5(11) . . . . ?
C22B C17 C18A C19A 19.2(11) . . . . ?
C18B C17 C18A C19A -131(3) . . . . ?
C22A C17 C18A C19A -9.7(13) . . . . ?
S2 C17 C18A C19A -178.4(6) . . . . ?
C17 C18A C19A C19B 155.2(16) . . . . ?
C17 C18A C19A C20B -17.0(19) . . . . ?
C19B C18A C19A C20B -172(3) . . . . ?
C17 C18A C19A C20A 4.0(14) . . . . ?
C19B C18A C19A C20A -151(2) . . . . ?
C17 C18A C19A C18B 135(3) . . . . ?
C19B C18A C19A C18B -21(2) . . . . ?
C17 C18A C19A C21B -15.7(10) . . . . ?
C19B C18A C19A C21B -170.9(17) . . . . ?
C19B C19A C20A C20B 118(4) . . . . ?
C18A C19A C20A C20B -136(2) . . . . ?
C18B C19A C20A C20B -151(2) . . . . ?
C21B C19A C20A C20B -97.9(19) . . . . ?
C19B C19A C20A C21B -144(4) . . . . ?
C20B C19A C20A C21B 97.9(19) . . . . ?
C18A C19A C20A C21B -37.6(13) . . . . ?
C18B C19A C20A C21B -52.6(13) . . . . ?
C19B C19A C20A C21A -103(4) . . . . ?
C20B C19A C20A C21A 139(2) . . . . ?
C18A C19A C20A C21A 3.8(15) . . . . ?
C18B C19A C20A C21A -11.2(16) . . . . ?
C21B C19A C20A C21A 41.4(8) . . . . ?
C19B C19A C20A C23A 74(4) . . . . ?
C20B C19A C20A C23A -44.2(17) . . . . ?
C18A C19A C20A C23A -179.8(8) . . . . ?
C18B C19A C20A C23A 165.2(8) . . . . ?
C21B C19A C20A C23A -142.2(14) . . . . ?
C19B C19A C20A C23B 84(4) . . . . ?
C20B C19A C20A C23B -33.5(16) . . . . ?
C18A C19A C20A C23B -169.0(8) . . . . ?
C18B C19A C20A C23B 176.0(8) . . . . ?
C21B C19A C20A C23B -131.4(11) . . . . ?
C20B C19A C20A C19B -118(4) . . . . ?
C18A C19A C20A C19B 107(4) . . . . ?
C18B C19A C20A C19B 92(4) . . . . ?
C21B C19A C20A C19B 144(4) . . . . ?
C20B C20A C21A C21B -40(3) . . . . ?
C19A C20A C21A C21B -75.2(13) . . . . ?
C23A C20A C21A C21B 108.5(13) . . . . ?
C23B C20A C21A C21B 91.7(18) . . . . ?
C19B C20A C21A C21B -84.0(12) . . . . ?
C20B C20A C21A C22A 30(3) . . . . ?
C21B C20A C21A C22A 70.1(13) . . . . ?
C19A C20A C21A C22A -5.1(17) . . . . ?
C23A C20A C21A C22A 178.7(10) . . . . ?
C23B C20A C21A C22A 161.8(13) . . . . ?
C19B C20A C21A C22A -13.8(16) . . . . ?
C20B C20A C21A C22B 7(3) . . . . ?
C21B C20A C21A C22B 47.2(9) . . . . ?
C19A C20A C21A C22B -28.0(13) . . . . ?
C23A C20A C21A C22B 155.7(9) . . . . ?
C23B C20A C21A C22B 138.9(14) . . . . ?
C19B C20A C21A C22B -36.8(12) . . . . ?
C21B C20A C21A C20B 40(3) . . . . ?
C19A C20A C21A C20B -35(2) . . . . ?
C23A C20A C21A C20B 148(3) . . . . ?
C23B C20A C21A C20B 131(4) . . . . ?
C19B C20A C21A C20B -44(2) . . . . ?
C21B C21A C22A C22B -3.0(14) . . . . ?
C20A C21A C22A C22B -52.4(15) . . . . ?
C20B C21A C22A C22B -46.1(12) . . . . ?
C21B C21A C22A C17 49.1(13) . . . . ?
C20A C21A C22A C17 -0.4(15) . . . . ?
C22B C21A C22A C17 52.1(10) . . . . ?
C20B C21A C22A C17 6.0(12) . . . . ?
C20A C21A C22A C21B -49.5(10) . . . . ?
C22B C21A C22A C21B 3.0(14) . . . . ?
C20B C21A C22A C21B -43.2(8) . . . . ?
C18A C17 C22A C22B 70.6(12) . . . . ?
C18B C17 C22A C22B 87.4(11) . . . . ?
S2 C17 C22A C22B -119.2(9) . . . . ?
C18A C17 C22A C21A 7.8(12) . . . . ?
C22B C17 C22A C21A -62.7(11) . . . . ?
C18B C17 C22A C21A 24.7(12) . . . . ?
S2 C17 C22A C21A 178.1(7) . . . . ?
C18A C17 C22A C21B 31.0(9) . . . . ?
C22B C17 C22A C21B -39.5(8) . . . . ?
C18B C17 C22A C21B 47.9(8) . . . . ?
S2 C17 C22A C21B -158.7(4) . . . . ?
C20B C20A C23A C23B 2.1(16) . . . . ?
C21B C20A C23A C23B -108.1(16) . . . . ?
C19A C20A C23A C23B 24.8(15) . . . . ?
C21A C20A C23A C23B -158.8(13) . . . . ?
C19B C20A C23A C23B 32.9(14) . . . . ?
C21B C20A C23A C20B -110.1(19) . . . . ?
C19A C20A C23A C20B 22.7(10) . . . . ?
C21A C20A C23A C20B -161(2) . . . . ?
C23B C20A C23A C20B -2.1(17) . . . . ?
C19B C20A C23A C20B 30.8(10) . . . . ?
C18A C17 C18B C19B 37(2) . . . . ?
C22B C17 C18B C19B 3.6(8) . . . . ?
C22A C17 C18B C19B -31.0(10) . . . . ?
S2 C17 C18B C19B 176.4(5) . . . . ?
C18A C17 C18B C19A 35(2) . . . . ?
C22B C17 C18B C19A 1.2(7) . . . . ?
C22A C17 C18B C19A -33.5(9) . . . . ?
S2 C17 C18B C19A 174.0(4) . . . . ?
C20B C19A C18B C19B -165(3) . . . . ?
C20A C19A C18B C19B -145(2) . . . . ?
C18A C19A C18B C19B 157(3) . . . . ?
C21B C19A C18B C19B -172.5(19) . . . . ?
C19B C19A C18B C17 172.9(16) . . . . ?
C20B C19A C18B C17 8.1(19) . . . . ?
C20A C19A C18B C17 27.5(11) . . . . ?
C18A C19A C18B C17 -30.4(19) . . . . ?
C21B C19A C18B C17 0.4(6) . . . . ?
C20B C19A C19B C18A 167(4) . . . . ?
C20A C19A C19B C18A 119(4) . . . . ?
C18B C19A C19B C18A 6.3(7) . . . . ?
C21B C19A C19B C18A 29(5) . . . . ?
C20B C19A C19B C18B 161(4) . . . . ?
C20A C19A C19B C18B 112(3) . . . . ?
C18A C19A C19B C18B -6.3(7) . . . . ?
C21B C19A C19B C18B 23(6) . . . . ?
C20A C19A C19B C20B -48(4) . . . . ?
C18A C19A C19B C20B -167(4) . . . . ?
C18B C19A C19B C20B -161(4) . . . . ?
C21B C19A C19B C20B -138(9) . . . . ?
C20B C19A C19B C20A 48(4) . . . . ?
C18A C19A C19B C20A -119(4) . . . . ?
C18B C19A C19B C20A -112(3) . . . . ?
C21B C19A C19B C20A -89(6) . . . . ?
C17 C18A C19B C19A -34(2) . . . . ?
C17 C18A C19B C18B 126(3) . . . . ?
C19A C18A C19B C18B 160(2) . . . . ?
C17 C18A C19B C20B -30.5(16) . . . . ?
C19A C18A C19B C20B 3.8(13) . . . . ?
C17 C18A C19B C20A -15.9(15) . . . . ?
C19A C18A C19B C20A 18.4(13) . . . . ?
C17 C18B C19B C19A -7.9(18) . . . . ?
C17 C18B C19B C18A -28.4(17) . . . . ?
C19A C18B C19B C18A -20(2) . . . . ?
C17 C18B C19B C20B -1.6(9) . . . . ?
C19A C18B C19B C20B 6.4(13) . . . . ?
C17 C18B C19B C20A 12.9(8) . . . . ?
C19A C18B C19B C20A 20.8(14) . . . . ?
C20B C20A C19B C19A -53(4) . . . . ?
C21B C20A C19B C19A 37(4) . . . . ?
C21A C20A C19B C19A 82(4) . . . . ?
C23A C20A C19B C19A -110(4) . . . . ?
C23B C20A C19B C19A -96(4) . . . . ?
C20B C20A C19B C18A -115.3(17) . . . . ?
C21B C20A C19B C18A -25.0(10) . . . . ?
C19A C20A C19B C18A -62(4) . . . . ?
C21A C20A C19B C18A 19.5(11) . . . . ?
C23A C20A C19B C18A -172.1(8) . . . . ?
C23B C20A C19B C18A -158.1(7) . . . . ?
C20B C20A C19B C18B -127.4(16) . . . . ?
C21B C20A C19B C18B -37.2(10) . . . . ?
C19A C20A C19B C18B -74(4) . . . . ?
C21A C20A C19B C18B 7.4(12) . . . . ?
C23A C20A C19B C18B 175.8(7) . . . . ?
C23B C20A C19B C18B -170.2(6) . . . . ?
C21B C20A C19B C20B 90.2(17) . . . . ?
C19A C20A C19B C20B 53(4) . . . . ?
C21A C20A C19B C20B 135(2) . . . . ?
C23A C20A C19B C20B -56.8(15) . . . . ?
C23B C20A C19B C20B -42.8(15) . . . . ?
C21B C20A C20B C19A -90.9(17) . . . . ?
C21A C20A C20B C19A -65(3) . . . . ?
C23A C20A C20B C19A 141.6(13) . . . . ?
C23B C20A C20B C19A 142.6(16) . . . . ?
C19B C20A C20B C19A 11.1(9) . . . . ?
C21B C20A C20B C19B -102.0(14) . . . . ?
C19A C20A C20B C19B -11.1(9) . . . . ?
C21A C20A C20B C19B -76(3) . . . . ?
C23A C20A C20B C19B 130.5(11) . . . . ?
C23B C20A C20B C19B 131.5(13) . . . . ?
C19A C20A C20B C21B 90.9(17) . . . . ?
C21A C20A C20B C21B 26.2(18) . . . . ?
C23A C20A C20B C21B -127.5(13) . . . . ?
C23B C20A C20B C21B -126.5(10) . . . . ?
C19B C20A C20B C21B 102.0(14) . . . . ?
C21B C20A C20B C23B 126.5(10) . . . . ?
C19A C20A C20B C23B -142.6(16) . . . . ?
C21A C20A C20B C23B 153(2) . . . . ?
C23A C20A C20B C23B -1.0(8) . . . . ?
C19B C20A C20B C23B -131.5(13) . . . . ?
C21B C20A C20B C23A 127.5(13) . . . . ?
C19A C20A C20B C23A -141.6(13) . . . . ?
C21A C20A C20B C23A 154(3) . . . . ?
C23B C20A C20B C23A 1.0(8) . . . . ?
C19B C20A C20B C23A -130.5(11) . . . . ?
C21B C20A C20B C21A -26.2(18) . . . . ?
C19A C20A C20B C21A 65(3) . . . . ?
C23A C20A C20B C21A -154(3) . . . . ?
C23B C20A C20B C21A -153(2) . . . . ?
C19B C20A C20B C21A 76(3) . . . . ?
C19B C19A C20B C20A -106(5) . . . . ?
C18A C19A C20B C20A 57(2) . . . . ?
C18B C19A C20B C20A 44(3) . . . . ?
C21B C19A C20B C20A 55.2(16) . . . . ?
C20A C19A C20B C19B 106(5) . . . . ?
C18A C19A C20B C19B 163(6) . . . . ?
C18B C19A C20B C19B 150(6) . . . . ?
C21B C19A C20B C19B 161(4) . . . . ?
C19B C19A C20B C21B -161(4) . . . . ?
C20A C19A C20B C21B -55.2(16) . . . . ?
C18A C19A C20B C21B 2.0(17) . . . . ?
C18B C19A C20B C21B -11(2) . . . . ?
C19B C19A C20B C23B 24(5) . . . . ?
C20A C19A C20B C23B 130(2) . . . . ?
C18A C19A C20B C23B -173.3(9) . . . . ?
C18B C19A C20B C23B 173.6(11) . . . . ?
C21B C19A C20B C23B -175.2(14) . . . . ?
C19B C19A C20B C23A -8(6) . . . . ?
C20A C19A C20B C23A 98(2) . . . . ?
C18A C19A C20B C23A 155.2(12) . . . . ?
C18B C19A C20B C23A 142.0(14) . . . . ?
C21B C19A C20B C23A 153(2) . . . . ?
C19B C19A C20B C21A -132(4) . . . . ?
C20A C19A C20B C21A -25.8(15) . . . . ?
C18A C19A C20B C21A 31.5(16) . . . . ?
C18B C19A C20B C21A 18(2) . . . . ?
C21B C19A C20B C21A 29.5(5) . . . . ?
C19A C19B C20B C20A 81(5) . . . . ?
C18A C19B C20B C20A 67.4(17) . . . . ?
C18B C19B C20B C20A 59.0(18) . . . . ?
C18A C19B C20B C19A -13(4) . . . . ?
C18B C19B C20B C19A -22(4) . . . . ?
C20A C19B C20B C19A -81(5) . . . . ?
C19A C19B C20B C21B 21(5) . . . . ?
C18A C19B C20B C21B 7.3(9) . . . . ?
C18B C19B C20B C21B -1.1(10) . . . . ?
C20A C19B C20B C21B -60.1(15) . . . . ?
C19A C19B C20B C23B -159(5) . . . . ?
C18A C19B C20B C23B -171.9(7) . . . . ?
C18B C19B C20B C23B 179.7(6) . . . . ?
C20A C19B C20B C23B 120.7(18) . . . . ?
C19A C19B C20B C23A 174(5) . . . . ?
C18A C19B C20B C23A 160.3(9) . . . . ?
C18B C19B C20B C23A 151.9(9) . . . . ?
C20A C19B C20B C23A 92.9(18) . . . . ?
C19A C19B C20B C21A 52(5) . . . . ?
C18A C19B C20B C21A 38.3(8) . . . . ?
C18B C19B C20B C21A 29.8(9) . . . . ?
C20A C19B C20B C21A -29.2(14) . . . . ?
C23B C23A C20B C20A -177.8(18) . . . . ?
C23B C23A C20B C19A 65(2) . . . . ?
C20A C23A C20B C19A -117(2) . . . . ?
C23B C23A C20B C19B 63.2(14) . . . . ?
C20A C23A C20B C19B -119.0(16) . . . . ?
C23B C23A C20B C21B -140.0(11) . . . . ?
C20A C23A C20B C21B 37.7(12) . . . . ?
C20A C23A C20B C23B 177.8(18) . . . . ?
C23B C23A C20B C21A -166.2(12) . . . . ?
C20A C23A C20B C21A 11.5(12) . . . . ?
C22A C21A C21B C20A -125.9(10) . . . . ?
C22B C21A C21B C20A -127.5(9) . . . . ?
C20B C21A C21B C20A -10.6(8) . . . . ?
C20A C21A C21B C22B 127.5(8) . . . . ?
C22A C21A C21B C22B 1.6(7) . . . . ?
C20B C21A C21B C22B 116.9(8) . . . . ?
C20A C21A C21B C20B 10.6(8) . . . . ?
C22A C21A C21B C20B -115.3(9) . . . . ?
C22B C21A C21B C20B -116.9(8) . . . . ?
C20A C21A C21B C22A 125.9(10) . . . . ?
C22B C21A C21B C22A -1.6(7) . . . . ?
C20B C21A C21B C22A 115.3(9) . . . . ?
C20A C21A C21B C19A 37.6(7) . . . . ?
C22A C21A C21B C19A -88.3(9) . . . . ?
C22B C21A C21B C19A -89.8(6) . . . . ?
C20B C21A C21B C19A 27.1(4) . . . . ?
C20B C20A C21B C21A 155.6(18) . . . . ?
C19A C20A C21B C21A 120.9(12) . . . . ?
C23A C20A C21B C21A -101.1(15) . . . . ?
C23B C20A C21B C21A -134.2(15) . . . . ?
C19B C20A C21B C21A 116.2(11) . . . . ?
C20B C20A C21B C22B 83.8(18) . . . . ?
C19A C20A C21B C22B 49.2(13) . . . . ?
C21A C20A C21B C22B -71.8(12) . . . . ?
C23A C20A C21B C22B -172.9(9) . . . . ?
C23B C20A C21B C22B 154.0(9) . . . . ?
C19B C20A C21B C22B 44.4(12) . . . . ?
C19A C20A C21B C20B -34.7(12) . . . . ?
C21A C20A C21B C20B -155.6(18) . . . . ?
C23A C20A C21B C20B 103(2) . . . . ?
C23B C20A C21B C20B 70.2(16) . . . . ?
C19B C20A C21B C20B -39.4(13) . . . . ?
C20B C20A C21B C22A 108.7(16) . . . . ?
C19A C20A C21B C22A 74.0(11) . . . . ?
C21A C20A C21B C22A -46.9(11) . . . . ?
C23A C20A C21B C22A -148.1(10) . . . . ?
C23B C20A C21B C22A 178.9(9) . . . . ?
C19B C20A C21B C22A 69.3(10) . . . . ?
C20B C20A C21B C19A 34.7(12) . . . . ?
C21A C20A C21B C19A -120.9(12) . . . . ?
C23A C20A C21B C19A 137.9(17) . . . . ?
C23B C20A C21B C19A 104.9(15) . . . . ?
C19B C20A C21B C19A -4.7(5) . . . . ?
C20A C20B C21B C21A -25.5(19) . . . . ?
C19A C20B C21B C21A 91.6(14) . . . . ?
C19B C20B C21B C21A 88.1(12) . . . . ?
C23B C20B C21B C21A -92.7(12) . . . . ?
C23A C20B C21B C21A -73.1(12) . . . . ?
C19A C20B C21B C20A 117.1(19) . . . . ?
C19B C20B C21B C20A 113.6(18) . . . . ?
C23B C20B C21B C20A -67.2(17) . . . . ?
C23A C20B C21B C20A -47.6(16) . . . . ?
C21A C20B C21B C20A 25.5(19) . . . . ?
C20A C20B C21B C22B -111.7(17) . . . . ?
C19A C20B C21B C22B 5.5(12) . . . . ?
C19B C20B C21B C22B 2.0(10) . . . . ?
C23B C20B C21B C22B -178.8(6) . . . . ?
C23A C20B C21B C22B -159.3(7) . . . . ?
C21A C20B C21B C22B -86.2(12) . . . . ?
C20A C20B C21B C22A -84.4(17) . . . . ?
C19A C20B C21B C22A 32.7(12) . . . . ?
C19B C20B C21B C22A 29.2(10) . . . . ?
C23B C20B C21B C22A -151.6(7) . . . . ?
C23A C20B C21B C22A -132.0(7) . . . . ?
C21A C20B C21B C22A -58.9(11) . . . . ?
C20A C20B C21B C19A -117.1(19) . . . . ?
C19B C20B C21B C19A -3.5(8) . . . . ?
C23B C20B C21B C19A 175.7(13) . . . . ?
C23A C20B C21B C19A -164.7(11) . . . . ?
C21A C20B C21B C19A -91.6(14) . . . . ?
C22B C22A C21B C21A 176.2(18) . . . . ?
C17 C22A C21B C21A -136.7(13) . . . . ?
C22B C22A C21B C20A -121.0(14) . . . . ?
C21A C22A C21B C20A 62.8(14) . . . . ?
C17 C22A C21B C20A -73.9(11) . . . . ?
C21A C22A C21B C22B -176.2(18) . . . . ?
C17 C22A C21B C22B 47.1(10) . . . . ?
C22B C22A C21B C20B -93.3(13) . . . . ?
C21A C22A C21B C20B 90.6(13) . . . . ?
C17 C22A C21B C20B -46.2(9) . . . . ?
C22B C22A C21B C19A -79.5(12) . . . . ?
C21A C22A C21B C19A 104.4(12) . . . . ?
C17 C22A C21B C19A -32.4(6) . . . . ?
C21A C22A C22B C17 125.4(7) . . . . ?
C21B C22A C22B C17 123.4(7) . . . . ?
C21A C22A C22B C21B 2.0(9) . . . . ?
C17 C22A C22B C21B -123.4(7) . . . . ?
C17 C22A C22B C21A -125.4(7) . . . . ?
C21B C22A C22B C21A -2.0(9) . . . . ?
C18A C17 C22B C22A -121.5(11) . . . . ?
C18B C17 C22B C22A -112.5(11) . . . . ?
S2 C17 C22B C22A 75.2(11) . . . . ?
C18A C17 C22B C21B -11.9(8) . . . . ?
C18B C17 C22B C21B -2.9(9) . . . . ?
C22A C17 C22B C21B 109.6(12) . . . . ?
S2 C17 C22B C21B -175.2(5) . . . . ?
C18A C17 C22B C21A -55.5(9) . . . . ?
C18B C17 C22B C21A -46.5(10) . . . . ?
C22A C17 C22B C21A 66.0(11) . . . . ?
S2 C17 C22B C21A 141.2(7) . . . . ?
C21A C21B C22B C22A -3.2(15) . . . . ?
C20A C21B C22B C22A 71.6(16) . . . . ?
C20B C21B C22B C22A 100.4(13) . . . . ?
C19A C21B C22B C22A 102.8(12) . . . . ?
C21A C21B C22B C17 -103.5(11) . . . . ?
C20A C21B C22B C17 -28.7(13) . . . . ?
C20B C21B C22B C17 0.1(10) . . . . ?
C22A C21B C22B C17 -100.3(13) . . . . ?
C19A C21B C22B C17 2.5(7) . . . . ?
C20A C21B C22B C21A 74.8(13) . . . . ?
C20B C21B C22B C21A 103.6(12) . . . . ?
C22A C21B C22B C21A 3.2(15) . . . . ?
C19A C21B C22B C21A 106.0(10) . . . . ?
C21B C21A C22B C22A 176.7(15) . . . . ?
C20A C21A C22B C22A 136.0(14) . . . . ?
C20B C21A C22B C22A 137.5(12) . . . . ?
C21B C21A C22B C17 100.7(10) . . . . ?
C20A C21A C22B C17 60.0(11) . . . . ?
C22A C21A C22B C17 -76.0(12) . . . . ?
C20B C21A C22B C17 61.5(8) . . . . ?
C20A C21A C22B C21B -40.7(8) . . . . ?
C22A C21A C22B C21B -176.7(15) . . . . ?
C20B C21A C22B C21B -39.2(7) . . . . ?
C20A C23A C23B C20B -0.8(7) . . . . ?
C20B C23A C23B C20A 0.8(7) . . . . ?
C20A C20B C23B C23A 2.1(16) . . . . ?
C19A C20B C23B C23A -138.4(15) . . . . ?
C19B C20B C23B C23A -134.1(12) . . . . ?
C21B C20B C23B C23A 46.7(13) . . . . ?
C21A C20B C23B C23A 15.5(13) . . . . ?
C19A C20B C23B C20A -140.4(19) . . . . ?
C19B C20B C23B C20A -136.2(15) . . . . ?
C21B C20B C23B C20A 44.6(12) . . . . ?
C23A C20B C23B C20A -2.1(16) . . . . ?
C21A C20B C23B C20A 13.4(11) . . . . ?
C20B C20A C23B C23A -177.7(18) . . . . ?
C21B C20A C23B C23A 92.3(17) . . . . ?
C19A C20A C23B C23A -158.0(13) . . . . ?
C21A C20A C23B C23A 33(2) . . . . ?
C19B C20A C23B C23A -150.4(12) . . . . ?
C21B C20A C23B C20B -90.0(17) . . . . ?
C19A C20A C23B C20B 19.7(10) . . . . ?
C21A C20A C23B C20B -149(2) . . . . ?
C23A C20A C23B C20B 177.7(18) . . . . ?
C19B C20A C23B C20B 27.3(10) . . . . ?
N2 C9 N1 C11 0.0(4) . . . . ?
N2 C9 N1 C8 178.6(3) . . . . ?
C10 C11 N1 C9 0.0(4) . . . . ?
C10 C11 N1 C8 -178.6(3) . . . . ?
C7 C8 N1 C9 102.6(4) . . . . ?
C7 C8 N1 C11 -79.0(4) . . . . ?
N1 C9 N2 C10 -0.1(4) . . . . ?
C11 C10 N2 C9 0.1(4) . . . . ?
C1 C7 O1 C12 83.9(3) . . . . ?
C8 C7 O1 C12 -159.4(3) . . . . ?
C14 C12 O1 C7 165.8(3) . . . . ?
C15 C16 S1 C13 -0.6(3) . . . . ?
C14 C13 S1 C16 -0.1(3) . . . . ?
Cl3 C13 S1 C16 178.8(2) . . . . ?
C18A C17 S2 O2 2.5(7) . . . . ?
C22B C17 S2 O2 162.4(4) . . . . ?
C18B C17 S2 O2 -10.2(4) . . . . ?
C22A C17 S2 O2 -167.0(5) . . . . ?
C18A C17 S2 O3 -119.4(6) . . . . ?
C22B C17 S2 O3 40.5(5) . . . . ?
C18B C17 S2 O3 -132.2(4) . . . . ?
C22A C17 S2 O3 71.0(5) . . . . ?
C18A C17 S2 O4 122.0(6) . . . . ?
C22B C17 S2 O4 -78.1(5) . . . . ?
C18B C17 S2 O4 109.2(4) . . . . ?
C22A C17 S2 O4 -47.5(5) . . . . ?
