# 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 1903203'
loop_
_audit_author_name
_audit_author_address
'Wu Yan-Chen' 'Nanchang Hangkong University'
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C15H16ClNO3S
_chemical_formula_sum            'C15 H16 Cl N O3 S'
_chemical_formula_weight         325.80

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.476(3)
_cell_length_b                   14.578(5)
_cell_length_c                   12.795(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.486(4)
_cell_angle_gamma                90.00
_cell_volume                     1554.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3320
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_process_details   sadabs

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10795
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2889
_reflns_number_gt                1552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0708P)²+2.1410P] 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         2889
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.12670(16) 0.27209(10) 0.86097(12) 0.0556(5) Uani 1 1 d . . .
O2 O -0.0051(4) 0.2640(3) 0.7725(3) 0.0742(12) Uani 1 1 d . . .
O3 O 0.1089(5) 0.3352(3) 0.9442(3) 0.0730(12) Uani 1 1 d . . .
N1 N 0.2775(5) 0.1711(3) 0.6968(4) 0.0554(12) Uani 1 1 d . . .
O1 O 0.6137(4) 0.4724(2) 0.8935(3) 0.0611(10) Uani 1 1 d . . .
C2 C 0.5413(6) 0.3968(3) 0.8431(4) 0.0429(12) Uani 1 1 d . . .
C4 C 0.3063(6) 0.3011(3) 0.8178(4) 0.0445(12) Uani 1 1 d . . .
C3 C 0.3918(6) 0.3761(3) 0.8661(4) 0.0447(12) Uani 1 1 d . . .
H3 H 0.3486 0.4122 0.9138 0.054 Uiso 1 1 calc R . .
C7 C 0.6062(6) 0.3412(4) 0.7756(4) 0.0516(13) Uani 1 1 d . . .
H7 H 0.7088 0.3527 0.7627 0.062 Uiso 1 1 calc R . .
C5 C 0.3689(6) 0.2466(3) 0.7447(4) 0.0448(12) Uani 1 1 d . . .
C6 C 0.5190(6) 0.2678(4) 0.7267(4) 0.0508(13) Uani 1 1 d . . .
H6 H 0.5639 0.2316 0.6799 0.061 Uiso 1 1 calc R . .
C1 C 0.7662(7) 0.4975(5) 0.8715(5) 0.0763(19) Uani 1 1 d . . .
H1A H 0.8414 0.4488 0.8928 0.114 Uiso 1 1 calc R . .
H1B H 0.8028 0.5523 0.9101 0.114 Uiso 1 1 calc R . .
H1C H 0.7575 0.5085 0.7967 0.114 Uiso 1 1 calc R . .
C8 C 0.1669(8) 0.1939(5) 0.5983(5) 0.087(2) Uani 1 1 d . . .
H8A H 0.1072 0.2480 0.6092 0.131 Uiso 1 1 calc R . .
H8B H 0.0942 0.1438 0.5785 0.131 Uiso 1 1 calc R . .
H8C H 0.2268 0.2050 0.5427 0.131 Uiso 1 1 calc R . .
C9 C 0.3697(9) 0.0905(5) 0.6818(7) 0.101(3) Uani 1 1 d . . .
H9A H 0.4267 0.1008 0.6246 0.151 Uiso 1 1 calc R . .
H9B H 0.2988 0.0391 0.6650 0.151 Uiso 1 1 calc R . .
H9C H 0.4449 0.0779 0.7459 0.151 Uiso 1 1 calc R . .
C10 C 0.1701(6) 0.1634(4) 0.9196(4) 0.0474(13) Uani 1 1 d . . .
C15 C 0.2754(6) 0.1595(4) 1.0162(4) 0.0555(14) Uani 1 1 d . . .
H15 H 0.3178 0.2132 1.0492 0.067 Uiso 1 1 calc R . .
C13 C 0.2521(8) -0.0028(4) 1.0123(5) 0.0657(16) Uani 1 1 d . . .
C11 C 0.1087(7) 0.0848(4) 0.8697(5) 0.0678(17) Uani 1 1 d . . .
H11 H 0.0401 0.0881 0.8042 0.081 Uiso 1 1 calc R . .
C14 C 0.3165(7) 0.0758(4) 1.0628(4) 0.0635(16) Uani 1 1 d . . .
H14 H 0.3869 0.0722 1.1275 0.076 Uiso 1 1 calc R . .
C12 C 0.1482(9) 0.0011(5) 0.9162(5) 0.0789(19) Uani 1 1 d . . .
H12 H 0.1053 -0.0525 0.8831 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.3008(3) -0.10800(13) 1.07183(15) 0.1029(7) 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
S1 O3 1.436(4) . ?
S1 O2 1.443(4) . ?
S1 C4 1.763(5) . ?
S1 C10 1.764(6) . ?
N1 C5 1.419(6) . ?
N1 C9 1.444(7) . ?
N1 C8 1.466(7) . ?
O1 C2 1.364(6) . ?
O1 C1 1.420(6) . ?
C2 C7 1.371(7) . ?
C2 C3 1.385(7) . ?
C4 C3 1.393(7) . ?
C4 C5 1.403(7) . ?
C3 H3 0.9300 . ?
C7 C6 1.384(7) . ?
C7 H7 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.368(7) . ?
C10 C15 1.387(7) . ?
C15 C14 1.375(8) . ?
C15 H15 0.9300 . ?
C13 C12 1.378(8) . ?
C13 C14 1.378(8) . ?
C13 Cl1 1.729(6) . ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?

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
O3 S1 O2 117.6(3) . . ?
O3 S1 C4 107.0(2) . . ?
O2 S1 C4 111.3(2) . . ?
O3 S1 C10 107.6(2) . . ?
O2 S1 C10 109.4(3) . . ?
C4 S1 C10 102.9(2) . . ?
C5 N1 C9 115.0(5) . . ?
C5 N1 C8 114.2(5) . . ?
C9 N1 C8 110.3(5) . . ?
C2 O1 C1 117.5(4) . . ?
O1 C2 C7 125.3(4) . . ?
O1 C2 C3 115.2(4) . . ?
C7 C2 C3 119.5(5) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 S1 117.3(4) . . ?
C5 C4 S1 121.7(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C7 C6 120.0(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 N1 123.6(4) . . ?
C4 C5 N1 119.0(4) . . ?
C5 C6 C7 122.3(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.7(5) . . ?
C11 C10 S1 121.5(4) . . ?
C15 C10 S1 117.8(4) . . ?
C14 C15 C10 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 Cl1 119.5(5) . . ?
C14 C13 Cl1 119.2(5) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?

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
C1 O1 C2 C7 2.5(7) . . . . ?
C1 O1 C2 C3 -179.1(5) . . . . ?
O3 S1 C4 C3 -1.5(4) . . . . ?
O2 S1 C4 C3 128.1(4) . . . . ?
C10 S1 C4 C3 -114.8(4) . . . . ?
O3 S1 C4 C5 173.0(4) . . . . ?
O2 S1 C4 C5 -57.4(5) . . . . ?
C10 S1 C4 C5 59.7(4) . . . . ?
O1 C2 C3 C4 179.1(4) . . . . ?
C7 C2 C3 C4 -2.3(7) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
S1 C4 C3 C2 173.8(3) . . . . ?
O1 C2 C7 C6 -178.2(5) . . . . ?
C3 C2 C7 C6 3.4(8) . . . . ?
C3 C4 C5 C6 2.7(7) . . . . ?
S1 C4 C5 C6 -171.6(4) . . . . ?
C3 C4 C5 N1 -179.6(4) . . . . ?
S1 C4 C5 N1 6.1(6) . . . . ?
C9 N1 C5 C6 35.5(8) . . . . ?
C8 N1 C5 C6 -93.4(6) . . . . ?
C9 N1 C5 C4 -142.0(6) . . . . ?
C8 N1 C5 C4 89.0(6) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
N1 C5 C6 C7 -179.2(5) . . . . ?
C2 C7 C6 C5 -1.5(8) . . . . ?
O3 S1 C10 C11 142.3(4) . . . . ?
O2 S1 C10 C11 13.5(5) . . . . ?
C4 S1 C10 C11 -105.0(5) . . . . ?
O3 S1 C10 C15 -40.9(5) . . . . ?
O2 S1 C10 C15 -169.6(4) . . . . ?
C4 S1 C10 C15 71.9(4) . . . . ?
C11 C10 C15 C14 -0.9(8) . . . . ?
S1 C10 C15 C14 -177.8(4) . . . . ?
C15 C10 C11 C12 1.4(9) . . . . ?
S1 C10 C11 C12 178.2(5) . . . . ?
C10 C15 C14 C13 0.1(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
Cl1 C13 C14 C15 -178.9(4) . . . . ?
C10 C11 C12 C13 -1.1(10) . . . . ?
C14 C13 C12 C11 0.2(10) . . . . ?
Cl1 C13 C12 C11 179.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.400
_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
_database_code_depnum_ccdc_archive 'CCDC 1923102'
loop_
_audit_author_name
_audit_author_address
'Wu Yan-Chen' 'Nanchang Hangkong University'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C18H16ClNO2S
_chemical_formula_sum            'C18 H16 Cl N O2 S'
_chemical_formula_weight         345.83

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

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

_cell_length_a                   18.109(6)
_cell_length_b                   9.708(3)
_cell_length_c                   19.555(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.535(6)
_cell_angle_gamma                90
_cell_volume                     3390.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2213
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   0.5348
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15271
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             11313
_reflns_number_gt                5782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.788
_reflns_Friedel_fraction_full    0.794

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1564 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.83(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11313
_refine_ls_number_parameters     837
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.1408(4) 0.4159(9) -0.1062(3) 0.0498(19) Uani 1 1 d . . . . .
C2 C 0.1751(5) 0.2930(8) -0.0865(4) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.1467 0.2131 -0.0867 0.076 Uiso 1 1 calc R U . . .
C3 C 0.2515(5) 0.2882(8) -0.0665(3) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.2753 0.2054 -0.0530 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2927(4) 0.4088(8) -0.0667(3) 0.0459(19) Uani 1 1 d . . . . .
C5 C 0.2581(5) 0.5308(8) -0.0882(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.2862 0.6104 -0.0900 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1814(5) 0.5342(8) -0.1071(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.1573 0.6169 -0.1204 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4028(3) 0.4858(7) 0.0433(3) 0.0432(18) Uani 1 1 d . . . . .
C8 C 0.4296(4) 0.6171(8) 0.0471(3) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.4447 0.6563 0.0083 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4350(4) 0.6941(7) 0.1080(4) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.4541 0.7832 0.1089 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4126(3) 0.6406(8) 0.1672(4) 0.0495(19) Uani 1 1 d . . . . .
C11 C 0.3886(4) 0.4981(7) 0.1657(4) 0.0467(19) Uani 1 1 d . . . . .
C12 C 0.3830(3) 0.4202(7) 0.1034(3) 0.0426(18) Uani 1 1 d . . . . .
C13 C 0.3602(4) 0.2803(7) 0.1056(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.3549 0.2282 0.0652 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3461(4) 0.2205(8) 0.1650(4) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.3303 0.1293 0.1647 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3552(5) 0.2958(9) 0.2257(4) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.3459 0.2544 0.2664 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3777(4) 0.4301(9) 0.2270(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.3859 0.4776 0.2689 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3448(4) 0.7356(9) 0.2553(4) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.3219 0.8216 0.2395 0.145 Uiso 1 1 calc R U . . .
H17B H 0.3555 0.7351 0.3050 0.145 Uiso 1 1 calc R U . . .
H17C H 0.3113 0.6613 0.2395 0.145 Uiso 1 1 calc R U . . .
C18 C 0.4583(5) 0.8462(8) 0.2330(4) 0.096(3) Uani 1 1 d . . . . .
H18A H 0.5065 0.8277 0.2205 0.144 Uiso 1 1 calc R U . . .
H18B H 0.4648 0.8799 0.2798 0.144 Uiso 1 1 calc R U . . .
H18C H 0.4327 0.9141 0.2022 0.144 Uiso 1 1 calc R U . . .
C19 C 0.3877(5) 0.2362(8) 0.4217(4) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.4377(4) 0.3360(9) 0.4501(4) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.4885 0.3156 0.4609 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4125(4) 0.4661(8) 0.4624(4) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.4459 0.5333 0.4822 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3382(4) 0.4952(7) 0.4454(3) 0.0450(19) Uani 1 1 d . . . . .
C23 C 0.2878(4) 0.3975(8) 0.4181(3) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.2370 0.4186 0.4080 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3129(4) 0.2662(8) 0.4054(3) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.2792 0.1992 0.3859 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3754(5) 0.6236(7) 0.6236(4) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.4052 0.6433 0.5905 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4085(4) 0.6055(8) 0.6909(4) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.4602 0.6124 0.7029 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3653(5) 0.5769(8) 0.7412(4) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.3882 0.5663 0.7871 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2902(5) 0.5641(8) 0.7242(4) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.2620 0.5461 0.7588 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2532(4) 0.5778(7) 0.6541(4) 0.0445(19) Uani 1 1 d . . . . .
C30 C 0.2971(5) 0.6134(6) 0.6029(4) 0.0431(19) Uani 1 1 d . . . . .
C31 C 0.2592(5) 0.6387(7) 0.5339(4) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.1829(5) 0.6380(7) 0.5204(4) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.1590 0.6624 0.4762 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1394(4) 0.6021(7) 0.5702(4) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.0874 0.6053 0.5594 0.071 Uiso 1 1 calc R U . . .
C34 C 0.1737(5) 0.5615(7) 0.6362(4) 0.051(2) Uani 1 1 d . . . . .
C35 C 0.1526(5) 0.3717(9) 0.7118(4) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.1257 0.3053 0.6809 0.136 Uiso 1 1 calc R U . . .
H35B H 0.1392 0.3619 0.7571 0.136 Uiso 1 1 calc R U . . .
H35C H 0.2054 0.3568 0.7147 0.136 Uiso 1 1 calc R U . . .
C36 C 0.0520(4) 0.5315(10) 0.6721(4) 0.101(3) Uani 1 1 d . . . . .
H36A H 0.0410 0.6250 0.6581 0.151 Uiso 1 1 calc R U . . .
H36B H 0.0319 0.5124 0.7135 0.151 Uiso 1 1 calc R U . . .
H36C H 0.0299 0.4703 0.6359 0.151 Uiso 1 1 calc R U . . .
C37 C 0.1155(4) 0.4611(7) 1.0661(3) 0.046(2) Uani 1 1 d . . . . .
C38 C 0.1907(4) 0.4924(7) 1.0801(3) 0.054(2) Uani 1 1 d . . . . .
H38 H 0.2262 0.4233 1.0916 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2127(4) 0.6292(7) 1.0768(3) 0.0487(19) Uani 1 1 d . . . . .
H39 H 0.2632 0.6523 1.0866 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1593(4) 0.7309(7) 1.0590(3) 0.0436(19) Uani 1 1 d . . . . .
C41 C 0.0852(4) 0.6966(7) 1.0464(3) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.0494 0.7656 1.0363 0.065 Uiso 1 1 calc R U . . .
C42 C 0.0627(4) 0.5627(8) 1.0483(3) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.0122 0.5402 1.0377 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2314(4) 0.9090(7) 0.9799(4) 0.0469(19) Uani 1 1 d . . . . .
C44 C 0.3076(4) 0.9154(8) 0.9915(4) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.3334 0.9151 1.0367 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3474(4) 0.9222(8) 0.9365(4) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.3994 0.9274 0.9459 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3119(5) 0.9214(8) 0.8685(4) 0.061(2) Uani 1 1 d . . . . .
C47 C 0.2312(5) 0.9051(8) 0.8553(4) 0.054(2) Uani 1 1 d . . . . .
C48 C 0.1910(4) 0.9025(7) 0.9119(4) 0.0479(19) Uani 1 1 d . . . . .
C49 C 0.1118(5) 0.8871(7) 0.8955(5) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.0836 0.8882 0.9311 0.073 Uiso 1 1 calc R U . . .
C50 C 0.0773(5) 0.8712(9) 0.8301(5) 0.084(3) Uani 1 1 d . . . . .
H50 H 0.0254 0.8642 0.8209 0.100 Uiso 1 1 calc R U . . .
C51 C 0.1177(5) 0.8648(9) 0.7754(4) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.0932 0.8475 0.7306 0.104 Uiso 1 1 calc R U . . .
C52 C 0.1930(5) 0.8840(8) 0.7878(4) 0.077(3) Uani 1 1 d . . . . .
H52 H 0.2195 0.8832 0.7510 0.092 Uiso 1 1 calc R U . . .
C53 C 0.3302(6) 1.0604(13) 0.7701(5) 0.176(6) Uani 1 1 d . . . . .
H53A H 0.2790 1.0855 0.7706 0.264 Uiso 1 1 calc R U . . .
H53B H 0.3369 1.0423 0.7233 0.264 Uiso 1 1 calc R U . . .
H53C H 0.3624 1.1346 0.7887 0.264 Uiso 1 1 calc R U . . .
C54 C 0.4286(4) 0.9075(12) 0.8238(5) 0.135(4) Uani 1 1 d . . . . .
H54A H 0.4554 0.9839 0.8471 0.203 Uiso 1 1 calc R U . . .
H54B H 0.4449 0.8925 0.7801 0.203 Uiso 1 1 calc R U . . .
H54C H 0.4380 0.8263 0.8519 0.203 Uiso 1 1 calc R U . . .
C55 C 0.6445(4) 0.6322(9) 0.4068(4) 0.060(2) Uani 1 1 d . . . . .
C56 C 0.6861(5) 0.7479(8) 0.4075(4) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.6637 0.8306 0.3914 0.072 Uiso 1 1 calc R U . . .
C57 C 0.7622(5) 0.7425(8) 0.4325(4) 0.058(2) Uani 1 1 d . . . . .
H57 H 0.7910 0.8222 0.4342 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7953(4) 0.6191(8) 0.4547(3) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.7519(6) 0.5048(9) 0.4541(5) 0.094(3) Uani 1 1 d . . . . .
H59 H 0.7736 0.4213 0.4698 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6760(6) 0.5117(9) 0.4306(5) 0.100(3) Uani 1 1 d . . . . .
H60 H 0.6464 0.4335 0.4310 0.120 Uiso 1 1 calc R U . . .
C61 C 0.9057(4) 0.7133(7) 0.5605(3) 0.051(2) Uani 1 1 d . . . . .
C62 C 0.9405(4) 0.8376(8) 0.5566(4) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.9606 0.8585 0.5170 0.073 Uiso 1 1 calc R U . . .
C63 C 0.9467(4) 0.9334(8) 0.6100(4) 0.061(2) Uani 1 1 d . . . . .
H63 H 0.9709 1.0167 0.6056 0.073 Uiso 1 1 calc R U . . .
C64 C 0.9175(4) 0.9065(8) 0.6698(3) 0.0519(19) Uani 1 1 d . . . . .
C65 C 0.8882(4) 0.7718(7) 0.6793(4) 0.0473(19) Uani 1 1 d . . . . .
C66 C 0.8798(4) 0.6761(7) 0.6237(4) 0.0460(19) Uani 1 1 d . . . . .
C67 C 0.8499(4) 0.5433(8) 0.6350(4) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.8437 0.4793 0.5991 0.077 Uiso 1 1 calc R U . . .
C68 C 0.8305(4) 0.5085(9) 0.6963(4) 0.072(3) Uani 1 1 d . . . . .
H68 H 0.8094 0.4227 0.7018 0.087 Uiso 1 1 calc R U . . .
C69 C 0.8420(5) 0.6008(9) 0.7511(4) 0.082(3) Uani 1 1 d . . . . .
H69 H 0.8304 0.5753 0.7939 0.098 Uiso 1 1 calc R U . . .
C70 C 0.8700(4) 0.7284(8) 0.7427(4) 0.065(2) Uani 1 1 d . . . . .
H70 H 0.8773 0.7886 0.7802 0.078 Uiso 1 1 calc R U . . .
C71 C 0.8476(4) 1.0455(9) 0.7414(4) 0.086(3) Uani 1 1 d . . . . .
H71A H 0.8279 1.1246 0.7151 0.129 Uiso 1 1 calc R U . . .
H71B H 0.8550 1.0672 0.7900 0.129 Uiso 1 1 calc R U . . .
H71C H 0.8129 0.9704 0.7322 0.129 Uiso 1 1 calc R U . . .
C72 C 0.9665(5) 1.1259(8) 0.7170(4) 0.101(3) Uani 1 1 d . . . . .
H72A H 1.0157 1.0961 0.7115 0.152 Uiso 1 1 calc R U . . .
H72B H 0.9696 1.1796 0.7586 0.152 Uiso 1 1 calc R U . . .
H72C H 0.9453 1.1809 0.6779 0.152 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04424(12) 0.4216(3) -0.12894(10) 0.0834(7) Uani 1 1 d . . . . .
Cl2 Cl 0.41724(13) 0.0714(2) 0.40676(11) 0.0853(7) Uani 1 1 d . . . . .
Cl3 Cl 0.08900(12) 0.29085(19) 1.06824(10) 0.0680(6) Uani 1 1 d . . . . .
Cl4 Cl 0.54979(13) 0.6407(3) 0.37509(12) 0.0998(9) Uani 1 1 d . . . . .
N1 N 0.4140(4) 0.7187(6) 0.2278(3) 0.0650(19) Uani 1 1 d . . . . .
N2 N 0.1335(3) 0.5112(7) 0.6855(3) 0.0654(19) Uani 1 1 d . . . . .
N3 N 0.3486(4) 0.9375(9) 0.8120(4) 0.095(3) Uani 1 1 d . . . . .
N4 N 0.9193(4) 1.0061(7) 0.7217(3) 0.0683(19) Uani 1 1 d . . . . .
O1 O 0.4237(3) 0.4963(6) -0.0845(2) 0.0812(17) Uani 1 1 d . . . . .
O2 O 0.4145(3) 0.2639(6) -0.0332(2) 0.0818(17) Uani 1 1 d . . . . .
O3 O 0.3708(3) 0.7500(5) 0.4807(2) 0.0703(16) Uani 1 1 d . . . . .
O4 O 0.2500(3) 0.7021(5) 0.4042(2) 0.0732(17) Uani 1 1 d . . . . .
O5 O 0.2464(3) 0.9282(5) 1.1145(3) 0.0808(17) Uani 1 1 d . . . . .
O6 O 0.1229(3) 0.9879(5) 1.0451(3) 0.0818(17) Uani 1 1 d . . . . .
O7 O 0.9293(3) 0.6779(5) 0.4343(2) 0.0808(17) Uani 1 1 d . . . . .
O8 O 0.9106(3) 0.4685(5) 0.5030(3) 0.0897(19) Uani 1 1 d . . . . .
S1 S 0.39082(11) 0.4061(2) -0.03908(10) 0.0630(6) Uani 1 1 d . . . . .
S2 S 0.30584(13) 0.66331(19) 0.46261(10) 0.0580(6) Uani 1 1 d . . . . .
S3 S 0.18908(13) 0.9030(2) 1.05509(11) 0.0623(6) Uani 1 1 d . . . . .
S4 S 0.89195(13) 0.6104(2) 0.48524(11) 0.0662(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 C6 1.365(9) . ?
C1 C2 1.370(10) . ?
C1 Cl1 1.733(7) . ?
C2 C3 1.375(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(9) . ?
C4 S1 1.770(7) . ?
C5 C6 1.377(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.361(8) . ?
C7 C12 1.434(8) . ?
C7 S1 1.767(6) . ?
C8 C9 1.395(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(8) . ?
C9 H9 0.9300 . ?
C10 N1 1.403(8) . ?
C10 C11 1.449(9) . ?
C11 C16 1.412(8) . ?
C11 C12 1.422(8) . ?
C12 C13 1.422(9) . ?
C13 C14 1.361(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N1 1.453(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N1 1.469(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.370(8) . ?
C19 C20 1.379(9) . ?
C19 Cl2 1.728(8) . ?
C20 C21 1.377(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(8) . ?
C22 S2 1.784(7) . ?
C23 C24 1.389(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.363(8) . ?
C25 C30 1.412(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.428(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.420(8) . ?
C29 C34 1.434(9) . ?
C30 C31 1.430(9) . ?
C31 C32 1.363(9) . ?
C31 S2 1.762(6) . ?
C32 C33 1.396(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9300 . ?
C34 N2 1.389(8) . ?
C35 N2 1.470(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N2 1.469(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.377(9) . ?
C37 C38 1.379(8) . ?
C37 Cl3 1.723(7) . ?
C38 C39 1.391(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(8) . ?
C40 S3 1.761(7) . ?
C41 C42 1.365(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.363(8) . ?
C43 C48 1.409(9) . ?
C43 S3 1.768(7) . ?
C44 C45 1.391(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(9) . ?
C45 H45 0.9300 . ?
C46 N3 1.389(8) . ?
C46 C47 1.450(9) . ?
C47 C52 1.400(9) . ?
C47 C48 1.421(9) . ?
C48 C49 1.425(9) . ?
C49 C50 1.337(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.357(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 N3 1.455(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N3 1.458(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.349(10) . ?
C55 C56 1.351(9) . ?
C55 Cl4 1.727(8) . ?
C56 C57 1.385(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.377(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.359(9) . ?
C58 S4 1.755(8) . ?
C59 C60 1.378(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.370(8) . ?
C61 C66 1.438(8) . ?
C61 S4 1.763(7) . ?
C62 C63 1.390(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.385(8) . ?
C63 H63 0.9300 . ?
C64 N4 1.399(8) . ?
C64 C65 1.435(9) . ?
C65 C70 1.399(8) . ?
C65 C66 1.420(9) . ?
C66 C67 1.430(9) . ?
C67 C68 1.346(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.386(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.358(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 N4 1.465(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N4 1.455(9) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O1 S1 1.444(5) . ?
O2 S1 1.445(5) . ?
O3 S2 1.441(5) . ?
O4 S2 1.445(5) . ?
O5 S3 1.444(5) . ?
O6 S3 1.441(5) . ?
O7 S4 1.451(5) . ?
O8 S4 1.447(5) . ?

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
C6 C1 C2 121.1(7) . . ?
C6 C1 Cl1 119.5(7) . . ?
C2 C1 Cl1 119.4(7) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 S1 119.4(7) . . ?
C3 C4 S1 120.0(6) . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.8(7) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 120.4(7) . . ?
C8 C7 S1 116.7(5) . . ?
C12 C7 S1 122.9(5) . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 N1 122.3(7) . . ?
C9 C10 C11 117.9(7) . . ?
N1 C10 C11 119.8(6) . . ?
C16 C11 C12 118.6(7) . . ?
C16 C11 C10 120.8(7) . . ?
C12 C11 C10 120.3(6) . . ?
C13 C12 C11 117.5(6) . . ?
C13 C12 C7 124.2(7) . . ?
C11 C12 C7 118.3(6) . . ?
C14 C13 C12 122.0(7) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.2(7) . . ?
C24 C19 Cl2 118.6(6) . . ?
C20 C19 Cl2 121.2(7) . . ?
C21 C20 C19 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 S2 119.1(6) . . ?
C23 C22 S2 119.4(6) . . ?
C22 C23 C24 119.4(7) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 119.6(7) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C30 121.9(7) . . ?
C26 C25 H25 119.1 . . ?
C30 C25 H25 119.1 . . ?
C25 C26 C27 120.1(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 118.1(7) . . ?
C30 C29 C34 120.8(7) . . ?
C28 C29 C34 121.1(7) . . ?
C25 C30 C29 117.9(6) . . ?
C25 C30 C31 124.1(7) . . ?
C29 C30 C31 118.0(7) . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 S2 116.7(6) . . ?
C30 C31 S2 123.5(6) . . ?
C31 C32 C33 122.5(7) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N2 C34 C33 122.6(8) . . ?
N2 C34 C29 119.3(7) . . ?
C33 C34 C29 118.1(7) . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.9(7) . . ?
C42 C37 Cl3 120.6(6) . . ?
C38 C37 Cl3 118.4(6) . . ?
C37 C38 C39 118.8(7) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 119.9(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 S3 121.5(6) . . ?
C39 C40 S3 118.8(6) . . ?
C42 C41 C40 121.1(7) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 119.4(7) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C44 C43 C48 120.7(7) . . ?
C44 C43 S3 115.5(6) . . ?
C48 C43 S3 123.7(6) . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 121.8(7) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 N3 124.0(8) . . ?
C45 C46 C47 117.9(7) . . ?
N3 C46 C47 118.1(8) . . ?
C52 C47 C48 119.6(7) . . ?
C52 C47 C46 120.7(8) . . ?
C48 C47 C46 119.6(7) . . ?
C43 C48 C47 118.8(7) . . ?
C43 C48 C49 124.2(7) . . ?
C47 C48 C49 116.9(7) . . ?
C50 C49 C48 121.4(8) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 121.2(8) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 119.7(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C47 120.9(8) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 121.0(8) . . ?
C60 C55 Cl4 120.1(7) . . ?
C56 C55 Cl4 118.8(7) . . ?
C55 C56 C57 119.5(8) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 120.0(7) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.2(8) . . ?
C59 C58 S4 120.4(7) . . ?
C57 C58 S4 120.4(7) . . ?
C58 C59 C60 120.4(8) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 119.9(8) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C66 119.2(7) . . ?
C62 C61 S4 117.1(6) . . ?
C66 C61 S4 123.6(6) . . ?
C61 C62 C63 121.9(7) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 N4 121.1(7) . . ?
C63 C64 C65 118.9(7) . . ?
N4 C64 C65 120.0(6) . . ?
C70 C65 C66 118.0(7) . . ?
C70 C65 C64 122.5(7) . . ?
C66 C65 C64 119.4(6) . . ?
C65 C66 C67 117.8(6) . . ?
C65 C66 C61 119.0(6) . . ?
C67 C66 C61 123.0(7) . . ?
C68 C67 C66 121.7(8) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C67 C68 C69 119.8(8) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 120.5(8) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C65 122.0(8) . . ?
C69 C70 H70 119.0 . . ?
C65 C70 H70 119.0 . . ?
N4 C71 H71A 109.5 . . ?
N4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N4 C72 H72A 109.5 . . ?
N4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C10 N1 C17 118.5(6) . . ?
C10 N1 C18 116.6(6) . . ?
C17 N1 C18 111.9(6) . . ?
C34 N2 C36 117.0(7) . . ?
C34 N2 C35 116.6(6) . . ?
C36 N2 C35 110.9(7) . . ?
C46 N3 C53 116.5(8) . . ?
C46 N3 C54 116.4(8) . . ?
C53 N3 C54 112.5(8) . . ?
C64 N4 C72 116.7(6) . . ?
C64 N4 C71 117.2(6) . . ?
C72 N4 C71 111.4(7) . . ?
O1 S1 O2 118.7(3) . . ?
O1 S1 C7 107.1(3) . . ?
O2 S1 C7 110.9(3) . . ?
O1 S1 C4 107.4(3) . . ?
O2 S1 C4 107.9(4) . . ?
C7 S1 C4 103.7(3) . . ?
O3 S2 O4 118.6(3) . . ?
O3 S2 C31 111.3(3) . . ?
O4 S2 C31 107.3(3) . . ?
O3 S2 C22 107.5(3) . . ?
O4 S2 C22 107.3(3) . . ?
C31 S2 C22 103.9(3) . . ?
O6 S3 O5 118.9(3) . . ?
O6 S3 C40 107.1(3) . . ?
O5 S3 C40 108.1(3) . . ?
O6 S3 C43 109.5(3) . . ?
O5 S3 C43 108.1(3) . . ?
C40 S3 C43 104.1(3) . . ?
O8 S4 O7 118.6(3) . . ?
O8 S4 C58 107.9(4) . . ?
O7 S4 C58 107.3(3) . . ?
O8 S4 C61 110.1(4) . . ?
O7 S4 C61 107.5(3) . . ?
C58 S4 C61 104.5(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
C6 C1 C2 C3 0.8(11) . . . . ?
Cl1 C1 C2 C3 -178.2(5) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C3 C4 S1 178.4(5) . . . . ?
C3 C4 C5 C6 2.6(10) . . . . ?
S1 C4 C5 C6 -177.4(5) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
Cl1 C1 C6 C5 179.2(5) . . . . ?
C4 C5 C6 C1 -1.9(10) . . . . ?
C12 C7 C8 C9 -3.4(10) . . . . ?
S1 C7 C8 C9 174.3(5) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C8 C9 C10 N1 -176.7(6) . . . . ?
C8 C9 C10 C11 4.7(10) . . . . ?
C9 C10 C11 C16 168.8(6) . . . . ?
N1 C10 C11 C16 -9.8(10) . . . . ?
C9 C10 C11 C12 -4.8(10) . . . . ?
N1 C10 C11 C12 176.6(6) . . . . ?
C16 C11 C12 C13 5.4(10) . . . . ?
C10 C11 C12 C13 179.1(6) . . . . ?
C16 C11 C12 C7 -172.7(6) . . . . ?
C10 C11 C12 C7 1.0(9) . . . . ?
C8 C7 C12 C13 -174.9(7) . . . . ?
S1 C7 C12 C13 7.7(9) . . . . ?
C8 C7 C12 C11 3.1(10) . . . . ?
S1 C7 C12 C11 -174.4(5) . . . . ?
C11 C12 C13 C14 -1.8(11) . . . . ?
C7 C12 C13 C14 176.2(7) . . . . ?
C12 C13 C14 C15 -1.2(12) . . . . ?
C13 C14 C15 C16 0.6(13) . . . . ?
C14 C15 C16 C11 3.2(13) . . . . ?
C12 C11 C16 C15 -6.2(11) . . . . ?
C10 C11 C16 C15 -179.9(7) . . . . ?
C24 C19 C20 C21 0.4(11) . . . . ?
Cl2 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C22 -1.0(11) . . . . ?
C20 C21 C22 C23 1.7(11) . . . . ?
C20 C21 C22 S2 179.2(5) . . . . ?
C21 C22 C23 C24 -1.8(10) . . . . ?
S2 C22 C23 C24 -179.3(5) . . . . ?
C20 C19 C24 C23 -0.5(10) . . . . ?
Cl2 C19 C24 C23 178.9(5) . . . . ?
C22 C23 C24 C19 1.2(10) . . . . ?
C30 C25 C26 C27 -0.3(11) . . . . ?
C25 C26 C27 C28 1.2(12) . . . . ?
C26 C27 C28 C29 0.9(12) . . . . ?
C27 C28 C29 C30 -3.7(11) . . . . ?
C27 C28 C29 C34 178.8(7) . . . . ?
C26 C25 C30 C29 -2.5(10) . . . . ?
C26 C25 C30 C31 176.5(7) . . . . ?
C28 C29 C30 C25 4.4(9) . . . . ?
C34 C29 C30 C25 -178.1(6) . . . . ?
C28 C29 C30 C31 -174.7(6) . . . . ?
C34 C29 C30 C31 2.9(9) . . . . ?
C25 C30 C31 C32 -174.3(7) . . . . ?
C29 C30 C31 C32 4.7(9) . . . . ?
C25 C30 C31 S2 8.9(9) . . . . ?
C29 C30 C31 S2 -172.1(5) . . . . ?
C30 C31 C32 C33 -5.5(11) . . . . ?
S2 C31 C32 C33 171.6(5) . . . . ?
C31 C32 C33 C34 -1.8(11) . . . . ?
C32 C33 C34 N2 -173.2(7) . . . . ?
C32 C33 C34 C29 9.3(10) . . . . ?
C30 C29 C34 N2 172.6(6) . . . . ?
C28 C29 C34 N2 -9.9(10) . . . . ?
C30 C29 C34 C33 -9.8(10) . . . . ?
C28 C29 C34 C33 167.7(7) . . . . ?
C42 C37 C38 C39 0.7(10) . . . . ?
Cl3 C37 C38 C39 178.4(5) . . . . ?
C37 C38 C39 C40 -0.7(10) . . . . ?
C38 C39 C40 C41 1.6(10) . . . . ?
C38 C39 C40 S3 -179.9(5) . . . . ?
C39 C40 C41 C42 -2.7(11) . . . . ?
S3 C40 C41 C42 178.9(5) . . . . ?
C40 C41 C42 C37 2.7(11) . . . . ?
C38 C37 C42 C41 -1.7(11) . . . . ?
Cl3 C37 C42 C41 -179.4(5) . . . . ?
C48 C43 C44 C45 3.0(11) . . . . ?
S3 C43 C44 C45 -179.2(6) . . . . ?
C43 C44 C45 C46 -0.7(12) . . . . ?
C44 C45 C46 N3 175.4(8) . . . . ?
C44 C45 C46 C47 -3.5(12) . . . . ?
C45 C46 C47 C52 -171.0(8) . . . . ?
N3 C46 C47 C52 10.1(12) . . . . ?
C45 C46 C47 C48 5.4(11) . . . . ?
N3 C46 C47 C48 -173.6(7) . . . . ?
C44 C43 C48 C47 -1.0(11) . . . . ?
S3 C43 C48 C47 -178.6(5) . . . . ?
C44 C43 C48 C49 176.0(7) . . . . ?
S3 C43 C48 C49 -1.6(10) . . . . ?
C52 C47 C48 C43 173.2(7) . . . . ?
C46 C47 C48 C43 -3.2(11) . . . . ?
C52 C47 C48 C49 -4.0(11) . . . . ?
C46 C47 C48 C49 179.6(7) . . . . ?
C43 C48 C49 C50 -174.9(8) . . . . ?
C47 C48 C49 C50 2.2(11) . . . . ?
C48 C49 C50 C51 1.9(13) . . . . ?
C49 C50 C51 C52 -4.4(14) . . . . ?
C50 C51 C52 C47 2.4(13) . . . . ?
C48 C47 C52 C51 1.8(12) . . . . ?
C46 C47 C52 C51 178.1(8) . . . . ?
C60 C55 C56 C57 0.6(12) . . . . ?
Cl4 C55 C56 C57 -179.6(5) . . . . ?
C55 C56 C57 C58 1.6(11) . . . . ?
C56 C57 C58 C59 -2.3(11) . . . . ?
C56 C57 C58 S4 179.1(5) . . . . ?
C57 C58 C59 C60 1.0(13) . . . . ?
S4 C58 C59 C60 179.6(7) . . . . ?
C56 C55 C60 C59 -1.9(14) . . . . ?
Cl4 C55 C60 C59 178.3(7) . . . . ?
C58 C59 C60 C55 1.1(15) . . . . ?
C66 C61 C62 C63 -4.9(11) . . . . ?
S4 C61 C62 C63 172.7(6) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C62 C63 C64 N4 -175.8(7) . . . . ?
C62 C63 C64 C65 7.1(10) . . . . ?
C63 C64 C65 C70 168.4(7) . . . . ?
N4 C64 C65 C70 -8.7(10) . . . . ?
C63 C64 C65 C66 -9.0(10) . . . . ?
N4 C64 C65 C66 173.8(6) . . . . ?
C70 C65 C66 C67 2.9(10) . . . . ?
C64 C65 C66 C67 -179.5(6) . . . . ?
C70 C65 C66 C61 -173.4(6) . . . . ?
C64 C65 C66 C61 4.1(10) . . . . ?
C62 C61 C66 C65 2.8(10) . . . . ?
S4 C61 C66 C65 -174.7(5) . . . . ?
C62 C61 C66 C67 -173.4(7) . . . . ?
S4 C61 C66 C67 9.2(10) . . . . ?
C65 C66 C67 C68 -0.4(11) . . . . ?
C61 C66 C67 C68 175.8(7) . . . . ?
C66 C67 C68 C69 -2.4(12) . . . . ?
C67 C68 C69 C70 2.6(13) . . . . ?
C68 C69 C70 C65 0.1(13) . . . . ?
C66 C65 C70 C69 -2.8(11) . . . . ?
C64 C65 C70 C69 179.7(7) . . . . ?
C9 C10 N1 C17 122.7(7) . . . . ?
C11 C10 N1 C17 -58.8(9) . . . . ?
C9 C10 N1 C18 -15.7(10) . . . . ?
C11 C10 N1 C18 162.9(7) . . . . ?
C33 C34 N2 C36 -13.8(11) . . . . ?
C29 C34 N2 C36 163.7(7) . . . . ?
C33 C34 N2 C35 120.9(8) . . . . ?
C29 C34 N2 C35 -61.6(9) . . . . ?
C45 C46 N3 C53 -115.2(10) . . . . ?
C47 C46 N3 C53 63.7(11) . . . . ?
C45 C46 N3 C54 21.1(13) . . . . ?
C47 C46 N3 C54 -160.0(8) . . . . ?
C63 C64 N4 C72 -12.6(10) . . . . ?
C65 C64 N4 C72 164.5(7) . . . . ?
C63 C64 N4 C71 123.1(7) . . . . ?
C65 C64 N4 C71 -59.8(9) . . . . ?
C8 C7 S1 O1 8.2(6) . . . . ?
C12 C7 S1 O1 -174.2(5) . . . . ?
C8 C7 S1 O2 139.2(5) . . . . ?
C12 C7 S1 O2 -43.2(6) . . . . ?
C8 C7 S1 C4 -105.2(6) . . . . ?
C12 C7 S1 C4 72.4(6) . . . . ?
C5 C4 S1 O1 -39.3(6) . . . . ?
C3 C4 S1 O1 140.7(5) . . . . ?
C5 C4 S1 O2 -168.4(5) . . . . ?
C3 C4 S1 O2 11.6(6) . . . . ?
C5 C4 S1 C7 74.0(6) . . . . ?
C3 C4 S1 C7 -106.1(6) . . . . ?
C32 C31 S2 O3 141.0(6) . . . . ?
C30 C31 S2 O3 -42.1(6) . . . . ?
C32 C31 S2 O4 9.8(6) . . . . ?
C30 C31 S2 O4 -173.3(5) . . . . ?
C32 C31 S2 C22 -103.7(6) . . . . ?
C30 C31 S2 C22 73.2(6) . . . . ?
C21 C22 S2 O3 11.2(7) . . . . ?
C23 C22 S2 O3 -171.3(5) . . . . ?
C21 C22 S2 O4 139.7(6) . . . . ?
C23 C22 S2 O4 -42.7(6) . . . . ?
C21 C22 S2 C31 -106.8(6) . . . . ?
C23 C22 S2 C31 70.7(6) . . . . ?
C41 C40 S3 O6 6.3(7) . . . . ?
C39 C40 S3 O6 -172.2(5) . . . . ?
C41 C40 S3 O5 135.5(6) . . . . ?
C39 C40 S3 O5 -43.0(6) . . . . ?
C41 C40 S3 C43 -109.7(6) . . . . ?
C39 C40 S3 C43 71.8(6) . . . . ?
C44 C43 S3 O6 139.8(6) . . . . ?
C48 C43 S3 O6 -42.5(7) . . . . ?
C44 C43 S3 O5 8.9(7) . . . . ?
C48 C43 S3 O5 -173.4(6) . . . . ?
C44 C43 S3 C40 -105.9(6) . . . . ?
C48 C43 S3 C40 71.8(7) . . . . ?
C59 C58 S4 O8 2.9(8) . . . . ?
C57 C58 S4 O8 -178.6(6) . . . . ?
C59 C58 S4 O7 131.7(7) . . . . ?
C57 C58 S4 O7 -49.7(6) . . . . ?
C59 C58 S4 C61 -114.4(7) . . . . ?
C57 C58 S4 C61 64.2(6) . . . . ?
C62 C61 S4 O8 136.3(6) . . . . ?
C66 C61 S4 O8 -46.2(7) . . . . ?
C62 C61 S4 O7 5.7(7) . . . . ?
C66 C61 S4 O7 -176.7(5) . . . . ?
C62 C61 S4 C58 -108.0(6) . . . . ?
C66 C61 S4 C58 69.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C35 H35A O7 0.96 2.62 3.535(9) 160.1 2_646
C41 H41 Cl3 0.93 2.97 3.670(8) 133.1 2_557
C60 H60 O3 0.93 2.54 3.266(9) 135.7 2_646
C62 H62 O8 0.93 2.65 3.359(8) 133.2 2_756
C63 H63 O7 0.93 2.61 3.474(9) 155.5 2_756
C71 H71A O4 0.96 2.63 3.446(9) 143.4 2_656

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.042

