# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3424
_database_code_depnum_ccdc_archive 'CCDC 1465377'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            'hydrazine 4ab'
_chemical_name_systematic        
;
diethyl 1-(1-chloroethanesulfonyl)-2-(4-nitrobenzoyl)hydrazine-1,2-dicarboxylate 
;
_chemical_formula_moiety         'C15 H18 Cl N3 O9 S'
_chemical_formula_sum            'C15 H18 Cl N3 O9 S'
_chemical_formula_weight         451.83
_chemical_melting_point          '127-128 deg'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.4540(9)
_cell_length_b                   10.0078(3)
_cell_length_c                   16.7460(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.346(8)
_cell_angle_gamma                90.00
_cell_volume                     1969.33(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    106.1
_cell_measurement_theta_max      29.3990
_cell_measurement_theta_min      3.2691
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8504
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      106.1
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00    0.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   12.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   82.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   23.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  -60.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0387381000
_diffrn_orient_matrix_UB_12      -0.0311660000
_diffrn_orient_matrix_UB_13      0.0361973000
_diffrn_orient_matrix_UB_21      -0.0436363000
_diffrn_orient_matrix_UB_22      -0.0439715000
_diffrn_orient_matrix_UB_23      0.0021017000
_diffrn_orient_matrix_UB_31      0.0155144000
_diffrn_orient_matrix_UB_32      -0.0460129000
_diffrn_orient_matrix_UB_33      -0.0265124000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3233
_reflns_number_total             3868
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0497P)²+3.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.15498(6) 0.96569(8) 0.31287(5) 0.0234(2) Uani 1 1 d . A .
Cl1 Cl 0.30483(13) 1.09841(14) 0.23553(8) 0.0323(3) Uani 0.784(3) 1 d PD A 1
O3 O 0.40372(19) 0.7750(2) 0.27033(15) 0.0315(6) Uani 1 1 d . . .
C15 C 0.1197(5) 1.2248(6) 0.2711(4) 0.0323(3) Uani 0.784(3) 1 d PD A 1
H15A H 0.1494 1.3128 0.2693 0.048 Uiso 0.784(3) 1 calc PR A 1
H15B H 0.0773 1.2239 0.3097 0.048 Uiso 0.784(3) 1 calc PR A 1
H15C H 0.0707 1.2001 0.2156 0.048 Uiso 0.784(3) 1 calc PR A 1
O5 O 0.39355(17) 0.7636(2) 0.46849(12) 0.0214(5) Uani 1 1 d . . .
O8 O 0.0927(2) 0.2606(3) -0.01044(16) 0.0411(6) Uani 1 1 d . . .
N2 N 0.2666(2) 0.8578(2) 0.35349(15) 0.0193(5) Uani 1 1 d . . .
O4 O 0.3503(2) 0.9832(2) 0.47079(13) 0.0275(5) Uani 1 1 d . . .
O7 O 0.14099(18) 0.6829(2) 0.39229(13) 0.0243(5) Uani 1 1 d . . .
O6 O 0.22598(19) 0.5129(2) 0.34659(13) 0.0252(5) Uani 1 1 d . . .
O2 O 0.0983(2) 0.9893(2) 0.37278(17) 0.0365(6) Uani 1 1 d . . .
N1 N 0.2548(2) 0.7316(2) 0.31693(15) 0.0181(5) Uani 1 1 d . . .
C7 C 0.3713(3) 0.5067(3) 0.19547(19) 0.0223(6) Uani 1 1 d . . .
H7 H 0.4473 0.5197 0.2276 0.027 Uiso 1 1 calc R . .
C2 C 0.2879(2) 0.5895(3) 0.20695(18) 0.0186(6) Uani 1 1 d . . .
N3 N 0.1941(3) 0.2832(3) 0.02442(18) 0.0320(7) Uani 1 1 d . . .
C3 C 0.1736(3) 0.5713(3) 0.15881(19) 0.0214(6) Uani 1 1 d . . .
H3 H 0.1183 0.6268 0.1670 0.026 Uiso 1 1 calc R . .
C4 C 0.1426(3) 0.4705(3) 0.09894(18) 0.0229(6) Uani 1 1 d . . .
H4 H 0.0668 0.4575 0.0664 0.027 Uiso 1 1 calc R . .
O1 O 0.09397(19) 0.9118(2) 0.23154(15) 0.0341(6) Uani 1 1 d . . .
C14 C 0.2231(3) 1.1202(3) 0.3026(2) 0.0238(7) Uani 1 1 d D . .
H14 H 0.2737 1.1476 0.3586 0.029 Uiso 0.784(3) 1 calc PR A 1
H14A H 0.2641 1.1557 0.3590 0.029 Uiso 0.216(3) 1 calc PR A 2
C5 C 0.2270(3) 0.3899(3) 0.08873(19) 0.0222(6) Uani 1 1 d . . .
C8 C 0.2070(2) 0.6288(3) 0.35284(18) 0.0197(6) Uani 1 1 d . . .
C1 C 0.3245(3) 0.7038(3) 0.26699(19) 0.0208(6) Uani 1 1 d . . .
C11 C 0.3407(3) 0.8763(3) 0.43712(18) 0.0199(6) Uani 1 1 d . . .
C6 C 0.3410(3) 0.4047(3) 0.1361(2) 0.0238(7) Uani 1 1 d . . .
H6 H 0.3958 0.3478 0.1283 0.029 Uiso 1 1 calc R . .
O9 O 0.2701(3) 0.2231(3) 0.0085(2) 0.0497(8) Uani 1 1 d . . .
C13 C 0.5241(3) 0.6408(4) 0.5816(2) 0.0335(8) Uani 1 1 d . . .
H13A H 0.5689 0.6208 0.5462 0.050 Uiso 1 1 calc R . .
H13B H 0.4671 0.5730 0.5745 0.050 Uiso 1 1 calc R . .
H13C H 0.5725 0.6432 0.6397 0.050 Uiso 1 1 calc R . .
C10 C 0.1734(3) 0.5931(4) 0.5322(2) 0.0403(9) Uani 1 1 d . . .
H10A H 0.2460 0.5564 0.5355 0.060 Uiso 1 1 calc R . .
H10B H 0.1405 0.5403 0.5660 0.060 Uiso 1 1 calc R . .
H10C H 0.1832 0.6833 0.5528 0.060 Uiso 1 1 calc R . .
C9 C 0.0968(3) 0.5917(3) 0.4427(2) 0.0291(7) Uani 1 1 d . . .
H9A H 0.0920 0.5019 0.4201 0.035 Uiso 1 1 calc R . .
H9B H 0.0209 0.6194 0.4398 0.035 Uiso 1 1 calc R . .
C12 C 0.4680(3) 0.7731(3) 0.5574(2) 0.0294(7) Uani 1 1 d . . .
H12A H 0.4235 0.7952 0.5935 0.035 Uiso 1 1 calc R . .
H12B H 0.5247 0.8423 0.5636 0.035 Uiso 1 1 calc R . .
Cl2 Cl 0.1234(4) 1.2286(5) 0.2504(3) 0.0323(3) Uani 0.216(3) 1 d PD A 2
C16 C 0.313(2) 1.079(3) 0.2572(18) 0.0323(3) Uani 0.216(3) 1 d PD A 2
H16A H 0.2788 1.0147 0.2135 0.048 Uiso 0.216(3) 1 calc PR A 2
H16B H 0.3789 1.0401 0.2982 0.048 Uiso 0.216(3) 1 calc PR A 2
H16C H 0.3347 1.1565 0.2328 0.048 Uiso 0.216(3) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
S1 N2 1.713(3) . ?
S1 O2 1.424(2) . ?
S1 O1 1.427(2) . ?
S1 C14 1.800(3) . ?
Cl1 C14 1.761(3) . ?
O3 C1 1.204(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.607(6) . ?
O5 C11 1.324(4) . ?
O5 C12 1.474(3) . ?
O8 N3 1.224(4) . ?
N2 N1 1.390(3) . ?
N2 C11 1.411(4) . ?
O4 C11 1.196(4) . ?
O7 C8 1.329(4) . ?
O7 C9 1.469(4) . ?
O6 C8 1.196(4) . ?
N1 C8 1.418(4) . ?
N1 C1 1.418(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.391(4) . ?
C7 C6 1.387(4) . ?
C2 C3 1.396(4) . ?
C2 C1 1.491(4) . ?
N3 C5 1.474(4) . ?
N3 O9 1.223(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 Cl2 1.663(6) . ?
C14 C16 1.599(17) . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.490(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.486(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
N2 S1 C14 103.47(13) . . ?
O2 S1 N2 110.55(14) . . ?
O2 S1 O1 120.23(16) . . ?
O2 S1 C14 106.51(15) . . ?
O1 S1 N2 104.26(13) . . ?
O1 S1 C14 110.62(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C11 O5 C12 114.2(2) . . ?
N1 N2 S1 116.35(19) . . ?
N1 N2 C11 119.7(2) . . ?
C11 N2 S1 119.3(2) . . ?
C8 O7 C9 116.4(2) . . ?
N2 N1 C8 118.1(2) . . ?
N2 N1 C1 116.2(2) . . ?
C1 N1 C8 122.2(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C2 120.0(3) . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 118.3(3) . . ?
C3 C2 C1 121.0(3) . . ?
O8 N3 C5 118.4(3) . . ?
O9 N3 O8 123.8(3) . . ?
O9 N3 C5 117.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
S1 C14 H14 108.8 . . ?
S1 C14 H14A 109.3 . . ?
Cl1 C14 S1 110.19(17) . . ?
Cl1 C14 H14 108.8 . . ?
Cl1 C14 H14A 115.7 . . ?
C15 C14 S1 103.8(3) . . ?
C15 C14 Cl1 116.2(3) . . ?
C15 C14 H14 108.8 . . ?
C15 C14 H14A 100.6 . . ?
C15 C14 Cl2 12.8(3) . . ?
H14 C14 H14A 8.6 . . ?
Cl2 C14 S1 108.5(2) . . ?
Cl2 C14 Cl1 103.6(2) . . ?
Cl2 C14 H14 116.9 . . ?
Cl2 C14 H14A 109.3 . . ?
C16 C14 S1 104.4(11) . . ?
C16 C14 Cl1 12.4(10) . . ?
C16 C14 C15 128.6(10) . . ?
C16 C14 H14 101.5 . . ?
C16 C14 H14A 109.3 . . ?
C16 C14 Cl2 115.9(10) . . ?
C4 C5 N3 118.4(3) . . ?
C4 C5 C6 123.0(3) . . ?
C6 C5 N3 118.7(3) . . ?
O7 C8 N1 109.3(3) . . ?
O6 C8 O7 127.7(3) . . ?
O6 C8 N1 122.9(3) . . ?
O3 C1 N1 120.6(3) . . ?
O3 C1 C2 123.3(3) . . ?
N1 C1 C2 116.0(2) . . ?
O5 C11 N2 110.9(2) . . ?
O4 C11 O5 128.0(3) . . ?
O4 C11 N2 121.0(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
O7 C9 C10 109.6(3) . . ?
O7 C9 H9A 109.7 . . ?
O7 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O5 C12 C13 107.4(3) . . ?
O5 C12 H12A 110.2 . . ?
O5 C12 H12B 110.2 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
S1 N2 N1 C8 -91.2(3) . . . . ?
S1 N2 N1 C1 109.5(2) . . . . ?
S1 N2 C11 O5 157.24(19) . . . . ?
S1 N2 C11 O4 -23.2(4) . . . . ?
O8 N3 C5 C4 -8.2(4) . . . . ?
O8 N3 C5 C6 171.8(3) . . . . ?
N2 S1 C14 Cl1 59.03(19) . . . . ?
N2 S1 C14 C15 -175.9(3) . . . . ?
N2 S1 C14 Cl2 171.8(2) . . . . ?
N2 S1 C14 C16 47.6(11) . . . . ?
N2 N1 C8 O7 25.4(3) . . . . ?
N2 N1 C8 O6 -154.7(3) . . . . ?
N2 N1 C1 O3 14.0(4) . . . . ?
N2 N1 C1 C2 -161.5(2) . . . . ?
O2 S1 N2 N1 111.0(2) . . . . ?
O2 S1 N2 C11 -44.8(3) . . . . ?
O2 S1 C14 Cl1 175.61(17) . . . . ?
O2 S1 C14 C15 -59.3(3) . . . . ?
O2 S1 C14 Cl2 -71.7(3) . . . . ?
O2 S1 C14 C16 164.2(11) . . . . ?
N1 N2 C11 O5 2.3(4) . . . . ?
N1 N2 C11 O4 -178.1(3) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C7 C2 C1 O3 42.9(4) . . . . ?
C7 C2 C1 N1 -141.8(3) . . . . ?
C2 C7 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
N3 C5 C6 C7 179.0(3) . . . . ?
C3 C2 C1 O3 -132.6(3) . . . . ?
C3 C2 C1 N1 42.8(4) . . . . ?
C3 C4 C5 N3 -179.5(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
O1 S1 N2 N1 -19.6(2) . . . . ?
O1 S1 N2 C11 -175.4(2) . . . . ?
O1 S1 C14 Cl1 -52.1(2) . . . . ?
O1 S1 C14 C15 73.0(3) . . . . ?
O1 S1 C14 Cl2 60.6(3) . . . . ?
O1 S1 C14 C16 -63.6(11) . . . . ?
C14 S1 N2 N1 -135.3(2) . . . . ?
C14 S1 N2 C11 68.9(2) . . . . ?
C8 O7 C9 C10 94.0(3) . . . . ?
C8 N1 C1 O3 -144.3(3) . . . . ?
C8 N1 C1 C2 40.2(4) . . . . ?
C1 N1 C8 O7 -176.6(2) . . . . ?
C1 N1 C8 O6 3.3(4) . . . . ?
C1 C2 C3 C4 175.1(3) . . . . ?
C11 O5 C12 C13 -177.7(3) . . . . ?
C11 N2 N1 C8 64.4(3) . . . . ?
C11 N2 N1 C1 -94.8(3) . . . . ?
C6 C7 C2 C3 -0.3(4) . . . . ?
C6 C7 C2 C1 -175.8(3) . . . . ?
O9 N3 C5 C4 171.2(3) . . . . ?
O9 N3 C5 C6 -8.7(4) . . . . ?
C9 O7 C8 O6 7.9(4) . . . . ?
C9 O7 C8 N1 -172.1(2) . . . . ?
C12 O5 C11 N2 -176.9(2) . . . . ?
C12 O5 C11 O4 3.5(4) . . . . ?

