# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1870688'
_audit_update_record             
;
2018-09-30 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cl3 N O'
_chemical_formula_weight         294.59

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.103(2)
_cell_length_b                   15.864(4)
_cell_length_c                   16.920(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2711.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4075
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      41.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26683
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         27.58
_reflns_number_total             3119
_reflns_number_gt                2064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3119
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2640
_refine_ls_wR_factor_gt          0.2385
_refine_ls_goodness_of_fit_ref   1.679
_refine_ls_restrained_S_all      1.679
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.014

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
C1 C 0.6852(6) 0.5144(3) 0.3201(3) 0.0790(16) Uani 1 1 d . . .
H1A H 0.7476 0.5474 0.2940 0.095 Uiso 1 1 calc R . .
C2 C 0.7218(5) 0.4643(4) 0.3830(4) 0.0820(16) Uani 1 1 d . . .
H2A H 0.8094 0.4642 0.3999 0.098 Uiso 1 1 calc R . .
C3 C 0.5555(6) 0.5148(3) 0.2965(3) 0.0717(13) Uani 1 1 d . . .
H3A H 0.5302 0.5488 0.2543 0.086 Uiso 1 1 calc R . .
C4 C 0.6280(4) 0.4132(3) 0.4220(3) 0.0589(11) Uani 1 1 d . . .
H4A H 0.6530 0.3797 0.4646 0.071 Uiso 1 1 calc R . .
C5 C 0.4636(5) 0.4670(2) 0.3331(2) 0.0560(10) Uani 1 1 d . . .
H5A H 0.3761 0.4695 0.3163 0.067 Uiso 1 1 calc R . .
C6 C 0.4970(3) 0.4138(2) 0.3958(2) 0.0396(8) Uani 1 1 d . . .
C7 C 0.4389(4) 0.3376(3) 0.5195(2) 0.0553(10) Uani 1 1 d . . .
H7A H 0.4643 0.3851 0.5524 0.066 Uiso 1 1 calc R . .
H7B H 0.5098 0.2964 0.5193 0.066 Uiso 1 1 calc R . .
C8 C 0.3106(5) 0.2994(4) 0.5466(3) 0.0756(15) Uani 1 1 d . . .
H8A H 0.3271 0.2496 0.5783 0.091 Uiso 1 1 calc R . .
H8B H 0.2608 0.3396 0.5779 0.091 Uiso 1 1 calc R . .
C9 C 0.2958(3) 0.3159(2) 0.4087(2) 0.0390(8) Uani 1 1 d . . .
C10 C 0.1832(4) 0.3686(3) 0.3689(2) 0.0558(10) Uani 1 1 d . . .
H10A H 0.2144 0.3904 0.3187 0.067 Uiso 1 1 calc R . .
H10B H 0.1079 0.3323 0.3586 0.067 Uiso 1 1 calc R . .
C11 C 0.1407(5) 0.4405(4) 0.4206(3) 0.0806(15) Uani 1 1 d . . .
H11A H 0.0717 0.4716 0.3947 0.121 Uiso 1 1 calc R . .
H11B H 0.2149 0.4769 0.4302 0.121 Uiso 1 1 calc R . .
H11C H 0.1084 0.4189 0.4700 0.121 Uiso 1 1 calc R . .
C12 C 0.3364(4) 0.2422(3) 0.3523(2) 0.0520(10) Uani 1 1 d . . .
N1 N 0.4048(3) 0.3650(2) 0.43829(17) 0.0446(7) Uani 1 1 d . . .
O1 O 0.2392(3) 0.27774(17) 0.47635(15) 0.0529(7) Uani 1 1 d . . .
Cl1 Cl 0.20360(13) 0.17120(8) 0.33654(7) 0.0729(5) Uani 1 1 d . . .
Cl2 Cl 0.39497(16) 0.27591(10) 0.26054(8) 0.0920(6) Uani 1 1 d . . .
Cl3 Cl 0.46514(15) 0.18192(9) 0.39751(11) 0.0971(6) Uani 1 1 d . . .


_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
C1 C3 1.370(8) . ?
C1 C2 1.379(8) . ?
C1 H1A 0.9300 . ?
C2 C4 1.412(7) . ?
C2 H2A 0.9300 . ?
C3 C5 1.350(6) . ?
C3 H3A 0.9300 . ?
C4 C6 1.396(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5A 0.9300 . ?
C6 N1 1.408(4) . ?
C7 N1 1.482(5) . ?
C7 C8 1.502(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.432(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.415(4) . ?
C9 N1 1.438(4) . ?
C9 C12 1.563(5) . ?
C9 C10 1.564(5) . ?
C10 C11 1.500(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Cl2 1.746(4) . ?
C12 Cl1 1.772(4) . ?
C12 Cl3 1.786(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
C3 C1 C2 119.0(4) . . ?
C3 C1 H1A 120.5 . . ?
C2 C1 H1A 120.5 . . ?
C1 C2 C4 120.8(5) . . ?
C1 C2 H2A 119.6 . . ?
C4 C2 H2A 119.6 . . ?
C5 C3 C1 121.4(5) . . ?
C5 C3 H3A 119.3 . . ?
C1 C3 H3A 119.3 . . ?
C6 C4 C2 119.0(5) . . ?
C6 C4 H4A 120.5 . . ?
C2 C4 H4A 120.5 . . ?
C3 C5 C6 121.5(4) . . ?
C3 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C4 C6 C5 118.2(4) . . ?
C4 C6 N1 117.5(3) . . ?
C5 C6 N1 124.1(3) . . ?
N1 C7 C8 101.5(3) . . ?
N1 C7 H7A 111.5 . . ?
C8 C7 H7A 111.5 . . ?
N1 C7 H7B 111.5 . . ?
C8 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
O1 C8 C7 106.2(3) . . ?
O1 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O1 C9 N1 105.0(3) . . ?
O1 C9 C12 106.3(3) . . ?
N1 C9 C12 114.6(3) . . ?
O1 C9 C10 106.4(3) . . ?
N1 C9 C10 114.6(3) . . ?
C12 C9 C10 109.1(3) . . ?
C11 C10 C9 111.3(3) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 Cl2 113.8(3) . . ?
C9 C12 Cl1 111.6(3) . . ?
Cl2 C12 Cl1 108.5(2) . . ?
C9 C12 Cl3 109.3(3) . . ?
Cl2 C12 Cl3 107.3(2) . . ?
Cl1 C12 Cl3 106.0(2) . . ?
C6 N1 C9 128.8(3) . . ?
C6 N1 C7 118.7(3) . . ?
C9 N1 C7 110.0(3) . . ?
C9 O1 C8 111.4(3) . . ?

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
C3 C1 C2 C4 0.9(8) . . . . ?
C2 C1 C3 C5 -0.4(7) . . . . ?
C1 C2 C4 C6 0.2(7) . . . . ?
C1 C3 C5 C6 -1.2(7) . . . . ?
C2 C4 C6 C5 -1.8(6) . . . . ?
C2 C4 C6 N1 -177.2(4) . . . . ?
C3 C5 C6 C4 2.3(6) . . . . ?
C3 C5 C6 N1 177.4(4) . . . . ?
N1 C7 C8 O1 22.1(5) . . . . ?
O1 C9 C10 C11 65.9(4) . . . . ?
N1 C9 C10 C11 -49.7(5) . . . . ?
C12 C9 C10 C11 -179.8(4) . . . . ?
O1 C9 C12 Cl2 174.4(2) . . . . ?
N1 C9 C12 Cl2 -70.1(4) . . . . ?
C10 C9 C12 Cl2 60.0(4) . . . . ?
O1 C9 C12 Cl1 51.2(3) . . . . ?
N1 C9 C12 Cl1 166.7(3) . . . . ?
C10 C9 C12 Cl1 -63.2(4) . . . . ?
O1 C9 C12 Cl3 -65.7(3) . . . . ?
N1 C9 C12 Cl3 49.8(4) . . . . ?
C10 C9 C12 Cl3 179.9(3) . . . . ?
C4 C6 N1 C9 -141.8(4) . . . . ?
C5 C6 N1 C9 43.0(5) . . . . ?
C4 C6 N1 C7 18.3(5) . . . . ?
C5 C6 N1 C7 -156.9(4) . . . . ?
O1 C9 N1 C6 178.0(3) . . . . ?
C12 C9 N1 C6 61.8(5) . . . . ?
C10 C9 N1 C6 -65.5(5) . . . . ?
O1 C9 N1 C7 16.5(4) . . . . ?
C12 C9 N1 C7 -99.7(4) . . . . ?
C10 C9 N1 C7 133.0(3) . . . . ?
C8 C7 N1 C6 172.4(4) . . . . ?
C8 C7 N1 C9 -24.0(5) . . . . ?
N1 C9 O1 C8 -1.5(4) . . . . ?
C12 C9 O1 C8 120.4(4) . . . . ?
C10 C9 O1 C8 -123.4(4) . . . . ?
C7 C8 O1 C9 -13.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1870854'
_audit_update_record             
;
2018-09-30 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 Cl4 N O S'
_chemical_formula_weight         425.18

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.1331(4)
_cell_length_b                   10.0289(5)
_cell_length_c                   40.907(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3746.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            124198
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.57
_reflns_number_total             8643
_reflns_number_gt                8434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         8643
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   3.524
_refine_ls_restrained_S_all      3.524
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002

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
Cl5 Cl 0.84626(9) 0.09532(8) 0.346363(15) 0.0806(2) Uani 1 1 d . . .
Cl8 Cl 0.85538(6) 0.41692(5) 0.195547(15) 0.05077(14) Uani 1 1 d . . .
Cl6 Cl 0.64350(7) 0.28531(6) 0.155041(13) 0.05360(14) Uani 1 1 d . . .
Cl7 Cl 0.54859(7) 0.42317(6) 0.212132(16) 0.05905(16) Uani 1 1 d . . .
S2 S 0.78403(6) 0.07275(5) 0.275208(12) 0.03953(12) Uani 1 1 d . . .
O2 O 0.56500(14) 0.13323(13) 0.21652(3) 0.0377(3) Uani 1 1 d . . .
N2 N 0.79861(15) 0.08683(14) 0.20073(3) 0.0267(3) Uani 1 1 d . . .
C28 C 0.8089(3) -0.2043(2) 0.21605(5) 0.0568(6) Uani 1 1 d . . .
H28A H 0.8486 -0.2924 0.2139 0.085 Uiso 1 1 calc R . .
H28B H 0.7225 -0.2074 0.2294 0.085 Uiso 1 1 calc R . .
H28C H 0.8802 -0.1471 0.2261 0.085 Uiso 1 1 calc R . .
C22 C 0.70808(19) 0.18782(17) 0.21633(4) 0.0291(4) Uani 1 1 d . . .
C30 C 1.0541(2) 0.14536(19) 0.21057(4) 0.0340(4) Uani 1 1 d . . .
H30A H 1.0353 0.1450 0.2329 0.041 Uiso 1 1 calc R . .
C29 C 0.94331(19) 0.11557(15) 0.18877(4) 0.0275(4) Uani 1 1 d . . .
C31 C 0.9751(2) 0.1102(2) 0.15582(5) 0.0405(5) Uani 1 1 d . . .
H31A H 0.9021 0.0876 0.1410 0.049 Uiso 1 1 calc R . .
C24 C 0.5639(2) 0.0051(2) 0.20170(5) 0.0422(5) Uani 1 1 d . . .
H24A H 0.4811 -0.0031 0.1870 0.051 Uiso 1 1 calc R . .
H24B H 0.5564 -0.0638 0.2182 0.051 Uiso 1 1 calc R . .
C21 C 0.7545(2) 0.21307(17) 0.25144(4) 0.0317(4) Uani 1 1 d . . .
C25 C 0.7063(2) -0.00889(18) 0.18296(4) 0.0306(4) Uani 1 1 d . . .
H25A H 0.6922 0.0223 0.1605 0.037 Uiso 1 1 calc R . .
C23 C 0.6918(2) 0.32181(18) 0.19603(5) 0.0385(5) Uani 1 1 d . . .
C19 C 0.7988(3) 0.3008(2) 0.30327(6) 0.0525(6) Uani 1 1 d . . .
H19A H 0.8120 0.3673 0.3189 0.063 Uiso 1 1 calc R . .
C26 C 0.7699(2) -0.15013(18) 0.18242(4) 0.0383(4) Uani 1 1 d . . .
H26A H 0.8606 -0.1467 0.1697 0.046 Uiso 1 1 calc R . .
C20 C 0.7659(2) 0.3252(2) 0.26994(5) 0.0456(5) Uani 1 1 d . . .
H20A H 0.7532 0.4105 0.2615 0.055 Uiso 1 1 calc R . .
C33 C 1.1152(3) 0.1381(2) 0.14465(5) 0.0513(6) Uani 1 1 d . . .
H33A H 1.1357 0.1333 0.1224 0.062 Uiso 1 1 calc R . .
C32 C 1.1933(2) 0.1757(2) 0.19928(5) 0.0432(5) Uani 1 1 d . . .
H32A H 1.2666 0.1982 0.2141 0.052 Uiso 1 1 calc R . .
C18 C 0.8086(2) 0.1694(2) 0.30949(5) 0.0452(5) Uani 1 1 d . . .
C34 C 1.2236(2) 0.1729(2) 0.16618(5) 0.0495(5) Uani 1 1 d . . .
H34A H 1.3167 0.1944 0.1586 0.059 Uiso 1 1 calc R . .
C27 C 0.6657(3) -0.2435(2) 0.16458(6) 0.0643(7) Uani 1 1 d . . .
H27A H 0.6435 -0.2075 0.1434 0.096 Uiso 1 1 calc R . .
H27B H 0.5769 -0.2526 0.1770 0.096 Uiso 1 1 calc R . .
H27C H 0.7109 -0.3293 0.1621 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.43555(8) 0.64704(6) -0.093487(12) 0.05930(16) Uani 1 1 d . . .
Cl2 Cl 0.54635(6) 0.24523(4) 0.043704(14) 0.04666(13) Uani 1 1 d . . .
Cl3 Cl 0.23195(6) 0.24588(5) 0.038000(14) 0.04920(13) Uani 1 1 d . . .
Cl4 Cl 0.36690(7) 0.35689(5) 0.094642(12) 0.04956(13) Uani 1 1 d . . .
S1 S 0.43775(6) 0.62536(4) -0.021202(11) 0.03820(12) Uani 1 1 d . . .
C7 C 0.2640(2) 0.66553(19) 0.05514(5) 0.0426(5) Uani 1 1 d . . .
H7A H 0.1866 0.6816 0.0709 0.051 Uiso 1 1 calc R . .
H7B H 0.2586 0.7331 0.0382 0.051 Uiso 1 1 calc R . .
N1 N 0.49309(15) 0.57589(14) 0.05008(3) 0.0256(3) Uani 1 1 d . . .
C3 C 0.3968(2) 0.37471(18) -0.02410(5) 0.0392(5) Uani 1 1 d . . .
H3A H 0.3825 0.2860 -0.0183 0.047 Uiso 1 1 calc R . .
C16 C 0.5202(3) 0.8695(2) 0.04166(5) 0.0568(6) Uani 1 1 d . . .
H16A H 0.5654 0.9546 0.0453 0.085 Uiso 1 1 calc R . .
H16B H 0.4317 0.8815 0.0293 0.085 Uiso 1 1 calc R . .
H16C H 0.5861 0.8131 0.0297 0.085 Uiso 1 1 calc R . .
O1 O 0.25061(13) 0.53546(12) 0.04134(3) 0.0350(3) Uani 1 1 d . . .
C6 C 0.3868(2) 0.33901(18) 0.05174(5) 0.0349(4) Uani 1 1 d . . .
C4 C 0.41253(19) 0.47360(17) -0.00169(4) 0.0291(4) Uani 1 1 d . . .
C9 C 0.64163(18) 0.54224(15) 0.05764(4) 0.0248(3) Uani 1 1 d . . .
C10 C 0.7428(2) 0.52453(17) 0.03284(4) 0.0324(4) Uani 1 1 d . . .
H10A H 0.7146 0.5363 0.0112 0.039 Uiso 1 1 calc R . .
C2 C 0.4038(2) 0.4181(2) -0.05695(5) 0.0408(5) Uani 1 1 d . . .
H2A H 0.3959 0.3622 -0.0750 0.049 Uiso 1 1 calc R . .
C5 C 0.39080(19) 0.48225(17) 0.03507(4) 0.0277(4) Uani 1 1 d . . .
C11 C 0.6876(2) 0.52890(18) 0.08959(4) 0.0330(4) Uani 1 1 d . . .
H11A H 0.6218 0.5432 0.1066 0.040 Uiso 1 1 calc R . .
C12 C 0.8853(2) 0.48946(19) 0.04005(5) 0.0381(4) Uani 1 1 d . . .
H12A H 0.9518 0.4764 0.0231 0.046 Uiso 1 1 calc R . .
C13 C 0.8314(2) 0.4943(2) 0.09664(5) 0.0396(5) Uani 1 1 d . . .
H13A H 0.8608 0.4852 0.1183 0.048 Uiso 1 1 calc R . .
C8 C 0.4123(2) 0.66835(17) 0.07170(4) 0.0322(4) Uani 1 1 d . . .
H8A H 0.4041 0.6292 0.0936 0.039 Uiso 1 1 calc R . .
C1 C 0.4234(2) 0.55043(19) -0.05862(4) 0.0373(4) Uani 1 1 d . . .
C14 C 0.9303(2) 0.4735(2) 0.07195(5) 0.0424(5) Uani 1 1 d . . .
H14A H 1.0263 0.4491 0.0767 0.051 Uiso 1 1 calc R . .
C15 C 0.4844(2) 0.80546(18) 0.07415(5) 0.0399(5) Uani 1 1 d . . .
H15A H 0.5776 0.7926 0.0856 0.048 Uiso 1 1 calc R . .
C17 C 0.3911(3) 0.8968(2) 0.09569(6) 0.0699(8) Uani 1 1 d . . .
H17A H 0.4367 0.9828 0.0972 0.105 Uiso 1 1 calc R . .
H17B H 0.3827 0.8588 0.1171 0.105 Uiso 1 1 calc R . .
H17C H 0.2954 0.9061 0.0863 0.105 Uiso 1 1 calc R . .


_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
Cl5 C18 1.716(2) . ?
Cl8 C23 1.773(2) . ?
Cl6 C23 1.772(2) . ?
Cl7 C23 1.7826(19) . ?
S2 C21 1.7316(18) . ?
S2 C18 1.720(2) . ?
O2 C22 1.417(2) . ?
O2 C24 1.421(2) . ?
N2 C29 1.439(2) . ?
N2 C22 1.455(2) . ?
N2 C25 1.470(2) . ?
C28 C26 1.521(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 C21 1.519(3) . ?
C22 C23 1.587(2) . ?
C30 C29 1.382(2) . ?
C30 C32 1.386(3) . ?
C30 H30A 0.9300 . ?
C29 C31 1.380(2) . ?
C31 C33 1.387(3) . ?
C31 H31A 0.9300 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C21 C20 1.359(3) . ?
C25 C26 1.531(3) . ?
C25 H25A 0.9800 . ?
C19 C18 1.345(3) . ?
C19 C20 1.417(3) . ?
C19 H19A 0.9300 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9800 . ?
C20 H20A 0.9300 . ?
C33 C34 1.370(3) . ?
C33 H33A 0.9300 . ?
C32 C34 1.383(3) . ?
C32 H32A 0.9300 . ?
C34 H34A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl1 C1 1.7277(19) . ?
Cl2 C6 1.765(2) . ?
Cl3 C6 1.7857(19) . ?
Cl4 C6 1.774(2) . ?
S1 C1 1.7104(19) . ?
S1 C4 1.7339(18) . ?
C7 O1 1.427(2) . ?
C7 C8 1.514(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N1 C9 1.432(2) . ?
N1 C5 1.460(2) . ?
N1 C8 1.479(2) . ?
C3 C4 1.358(2) . ?
C3 C2 1.414(3) . ?
C3 H3A 0.9300 . ?
C16 C15 1.512(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O1 C5 1.411(2) . ?
C6 C5 1.590(2) . ?
C4 C5 1.520(2) . ?
C9 C10 1.384(2) . ?
C9 C11 1.379(2) . ?
C10 C12 1.380(3) . ?
C10 H10A 0.9300 . ?
C2 C1 1.341(3) . ?
C2 H2A 0.9300 . ?
C11 C13 1.388(3) . ?
C11 H11A 0.9300 . ?
C12 C14 1.378(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13A 0.9300 . ?
C8 C15 1.528(3) . ?
C8 H8A 0.9800 . ?
C14 H14A 0.9300 . ?
C15 C17 1.530(3) . ?
C15 H15A 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C21 S2 C18 91.14(10) . . ?
C22 O2 C24 110.71(14) . . ?
C29 N2 C22 122.13(14) . . ?
C29 N2 C25 119.29(14) . . ?
C22 N2 C25 110.22(13) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C22 N2 104.92(13) . . ?
O2 C22 C21 108.47(14) . . ?
N2 C22 C21 111.83(14) . . ?
O2 C22 C23 104.11(14) . . ?
N2 C22 C23 114.42(14) . . ?
C21 C22 C23 112.33(14) . . ?
C29 C30 C32 120.28(17) . . ?
C29 C30 H30A 119.9 . . ?
C32 C30 H30A 119.9 . . ?
C30 C29 C31 118.99(17) . . ?
C30 C29 N2 119.78(15) . . ?
C31 C29 N2 121.20(15) . . ?
C33 C31 C29 120.52(18) . . ?
C33 C31 H31A 119.7 . . ?
C29 C31 H31A 119.7 . . ?
O2 C24 C25 107.07(15) . . ?
O2 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
O2 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C20 C21 C22 133.28(17) . . ?
C20 C21 S2 110.36(14) . . ?
C22 C21 S2 116.04(12) . . ?
N2 C25 C26 113.19(15) . . ?
N2 C25 C24 100.44(14) . . ?
C26 C25 C24 114.72(16) . . ?
N2 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C22 C23 Cl6 110.10(13) . . ?
C22 C23 Cl8 112.49(13) . . ?
Cl6 C23 Cl8 108.09(11) . . ?
C22 C23 Cl7 111.00(13) . . ?
Cl6 C23 Cl7 106.54(11) . . ?
Cl8 C23 Cl7 108.40(10) . . ?
C18 C19 C20 111.41(19) . . ?
C18 C19 H19A 124.3 . . ?
C20 C19 H19A 124.3 . . ?
C27 C26 C25 109.82(17) . . ?
C27 C26 C28 111.15(18) . . ?
C25 C26 C28 113.97(16) . . ?
C27 C26 H26A 107.2 . . ?
C25 C26 H26A 107.2 . . ?
C28 C26 H26A 107.2 . . ?
C21 C20 C19 114.15(19) . . ?
C21 C20 H20A 122.9 . . ?
C19 C20 H20A 122.9 . . ?
C31 C33 C34 120.41(19) . . ?
C31 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C34 C32 C30 120.36(19) . . ?
C34 C32 H32A 119.8 . . ?
C30 C32 H32A 119.8 . . ?
C19 C18 Cl5 127.15(18) . . ?
C19 C18 S2 112.92(17) . . ?
Cl5 C18 S2 119.91(14) . . ?
C32 C34 C33 119.4(2) . . ?
C32 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 S1 C4 90.92(9) . . ?
O1 C7 C8 105.72(15) . . ?
O1 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
O1 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C9 N1 C5 123.06(13) . . ?
C9 N1 C8 119.45(14) . . ?
C5 N1 C8 109.60(13) . . ?
C4 C3 C2 114.34(17) . . ?
C4 C3 H3A 122.8 . . ?
C2 C3 H3A 122.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 O1 C7 109.87(14) . . ?
C5 C6 Cl2 112.50(12) . . ?
C5 C6 Cl4 109.58(12) . . ?
Cl2 C6 Cl4 108.83(10) . . ?
C5 C6 Cl3 110.83(12) . . ?
Cl2 C6 Cl3 108.46(10) . . ?
Cl4 C6 Cl3 106.44(10) . . ?
C3 C4 C5 134.09(17) . . ?
C3 C4 S1 110.15(13) . . ?
C5 C4 S1 115.01(12) . . ?
C10 C9 C11 118.60(16) . . ?
C10 C9 N1 120.31(15) . . ?
C11 C9 N1 121.08(15) . . ?
C9 C10 C12 120.39(18) . . ?
C9 C10 H10A 119.8 . . ?
C12 C10 H10A 119.8 . . ?
C1 C2 C3 111.04(18) . . ?
C1 C2 H2A 124.5 . . ?
C3 C2 H2A 124.5 . . ?
O1 C5 N1 105.13(13) . . ?
O1 C5 C4 108.66(13) . . ?
N1 C5 C4 111.68(14) . . ?
O1 C5 C6 104.07(14) . . ?
N1 C5 C6 114.54(14) . . ?
C4 C5 C6 112.06(14) . . ?
C13 C11 C9 120.62(17) . . ?
C13 C11 H11A 119.7 . . ?
C9 C11 H11A 119.7 . . ?
C10 C12 C14 120.91(18) . . ?
C10 C12 H12A 119.5 . . ?
C14 C12 H12A 119.5 . . ?
C14 C13 C11 120.53(18) . . ?
C14 C13 H13A 119.7 . . ?
C11 C13 H13A 119.7 . . ?
N1 C8 C7 99.62(14) . . ?
N1 C8 C15 112.85(15) . . ?
C7 C8 C15 115.58(16) . . ?
N1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C15 C8 H8A 109.5 . . ?
C2 C1 S1 113.54(15) . . ?
C2 C1 Cl1 127.28(16) . . ?
S1 C1 Cl1 119.17(11) . . ?
C13 C14 C12 118.90(19) . . ?
C13 C14 H14A 120.5 . . ?
C12 C14 H14A 120.5 . . ?
C17 C15 C16 111.85(18) . . ?
C17 C15 C8 109.67(18) . . ?
C16 C15 C8 114.70(16) . . ?
C17 C15 H15A 106.7 . . ?
C16 C15 H15A 106.7 . . ?
C8 C15 H15A 106.7 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C24 O2 C22 N2 -0.39(19) . . . . ?
C24 O2 C22 C21 -120.05(16) . . . . ?
C24 O2 C22 C23 120.15(16) . . . . ?
C29 N2 C22 O2 164.81(14) . . . . ?
C25 N2 C22 O2 16.91(18) . . . . ?
C29 N2 C22 C21 -77.80(19) . . . . ?
C25 N2 C22 C21 134.30(14) . . . . ?
C29 N2 C22 C23 51.4(2) . . . . ?
C25 N2 C22 C23 -96.55(17) . . . . ?
C32 C30 C29 C31 3.2(3) . . . . ?
C32 C30 C29 N2 -178.74(17) . . . . ?
C22 N2 C29 C30 67.5(2) . . . . ?
C25 N2 C29 C30 -147.39(16) . . . . ?
C22 N2 C29 C31 -114.46(19) . . . . ?
C25 N2 C29 C31 30.7(2) . . . . ?
C30 C29 C31 C33 -1.9(3) . . . . ?
N2 C29 C31 C33 180.00(19) . . . . ?
C22 O2 C24 C25 -15.4(2) . . . . ?
O2 C22 C21 C20 -104.2(2) . . . . ?
N2 C22 C21 C20 140.5(2) . . . . ?
C23 C22 C21 C20 10.3(3) . . . . ?
O2 C22 C21 S2 68.46(17) . . . . ?
N2 C22 C21 S2 -46.77(18) . . . . ?
C23 C22 C21 S2 -177.01(12) . . . . ?
C18 S2 C21 C20 0.70(16) . . . . ?
C18 S2 C21 C22 -173.64(14) . . . . ?
C29 N2 C25 C26 63.3(2) . . . . ?
C22 N2 C25 C26 -147.78(15) . . . . ?
C29 N2 C25 C24 -173.93(15) . . . . ?
C22 N2 C25 C24 -25.00(18) . . . . ?
O2 C24 C25 N2 23.98(19) . . . . ?
O2 C24 C25 C26 145.69(16) . . . . ?
O2 C22 C23 Cl6 -64.79(16) . . . . ?
N2 C22 C23 Cl6 49.15(18) . . . . ?
C21 C22 C23 Cl6 178.06(12) . . . . ?
O2 C22 C23 Cl8 174.59(12) . . . . ?
N2 C22 C23 Cl8 -71.47(18) . . . . ?
C21 C22 C23 Cl8 57.44(18) . . . . ?
O2 C22 C23 Cl7 52.93(16) . . . . ?
N2 C22 C23 Cl7 166.87(13) . . . . ?
C21 C22 C23 Cl7 -64.22(18) . . . . ?
N2 C25 C26 C27 178.17(17) . . . . ?
C24 C25 C26 C27 63.7(2) . . . . ?
N2 C25 C26 C28 52.7(2) . . . . ?
C24 C25 C26 C28 -61.8(2) . . . . ?
C22 C21 C20 C19 173.2(2) . . . . ?
S2 C21 C20 C19 0.2(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C29 C31 C33 C34 -0.7(4) . . . . ?
C29 C30 C32 C34 -1.8(3) . . . . ?
C20 C19 C18 Cl5 -179.99(16) . . . . ?
C20 C19 C18 S2 1.9(3) . . . . ?
C21 S2 C18 C19 -1.5(2) . . . . ?
C21 S2 C18 Cl5 -179.79(14) . . . . ?
C30 C32 C34 C33 -0.8(3) . . . . ?
C31 C33 C34 C32 2.0(4) . . . . ?
C8 C7 O1 C5 -25.8(2) . . . . ?
C2 C3 C4 C5 169.01(19) . . . . ?
C2 C3 C4 S1 -0.3(2) . . . . ?
C1 S1 C4 C3 0.84(15) . . . . ?
C1 S1 C4 C5 -170.69(14) . . . . ?
C5 N1 C9 C10 70.7(2) . . . . ?
C8 N1 C9 C10 -143.48(16) . . . . ?
C5 N1 C9 C11 -110.34(19) . . . . ?
C8 N1 C9 C11 35.5(2) . . . . ?
C11 C9 C10 C12 2.3(3) . . . . ?
N1 C9 C10 C12 -178.68(16) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C7 O1 C5 N1 8.37(18) . . . . ?
C7 O1 C5 C4 -111.31(16) . . . . ?
C7 O1 C5 C6 129.13(15) . . . . ?
C9 N1 C5 O1 161.58(14) . . . . ?
C8 N1 C5 O1 12.87(17) . . . . ?
C9 N1 C5 C4 -80.76(18) . . . . ?
C8 N1 C5 C4 130.53(15) . . . . ?
C9 N1 C5 C6 48.0(2) . . . . ?
C8 N1 C5 C6 -100.73(16) . . . . ?
C3 C4 C5 O1 -96.7(2) . . . . ?
S1 C4 C5 O1 72.15(16) . . . . ?
C3 C4 C5 N1 147.73(19) . . . . ?
S1 C4 C5 N1 -43.37(17) . . . . ?
C3 C4 C5 C6 17.7(3) . . . . ?
S1 C4 C5 C6 -173.41(12) . . . . ?
Cl2 C6 C5 O1 174.24(11) . . . . ?
Cl4 C6 C5 O1 -64.55(15) . . . . ?
Cl3 C6 C5 O1 52.62(16) . . . . ?
Cl2 C6 C5 N1 -71.54(17) . . . . ?
Cl4 C6 C5 N1 49.67(18) . . . . ?
Cl3 C6 C5 N1 166.84(12) . . . . ?
Cl2 C6 C5 C4 57.01(17) . . . . ?
Cl4 C6 C5 C4 178.22(12) . . . . ?
Cl3 C6 C5 C4 -64.61(17) . . . . ?
C10 C9 C11 C13 -2.0(3) . . . . ?
N1 C9 C11 C13 179.04(16) . . . . ?
C9 C10 C12 C14 -1.1(3) . . . . ?
C9 C11 C13 C14 0.4(3) . . . . ?
C9 N1 C8 C7 -176.90(14) . . . . ?
C5 N1 C8 C7 -26.89(18) . . . . ?
C9 N1 C8 C15 60.0(2) . . . . ?
C5 N1 C8 C15 -150.03(15) . . . . ?
O1 C7 C8 N1 31.13(18) . . . . ?
O1 C7 C8 C15 152.32(16) . . . . ?
C3 C2 C1 S1 1.3(2) . . . . ?
C3 C2 C1 Cl1 -178.94(15) . . . . ?
C4 S1 C1 C2 -1.26(18) . . . . ?
C4 S1 C1 Cl1 178.97(13) . . . . ?
C11 C13 C14 C12 0.9(3) . . . . ?
C10 C12 C14 C13 -0.6(3) . . . . ?
N1 C8 C15 C17 177.61(17) . . . . ?
C7 C8 C15 C17 63.9(2) . . . . ?
N1 C8 C15 C16 50.8(2) . . . . ?
C7 C8 C15 C16 -63.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043


