# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_150606a
_database_code_depnum_ccdc_archive 'CCDC 1432181'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Br Cl2 I N O5 S2'
_chemical_formula_weight         831.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.1901(9)
_cell_length_b                   36.490(3)
_cell_length_c                   8.1940(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.076(2)
_cell_angle_gamma                90.00
_cell_volume                     3327.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3004
_cell_measurement_theta_min      2.484
_cell_measurement_theta_max      26.016

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5863
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5863
_reflns_number_gt                3152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1617P)²+3.9708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5863
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.3308
_refine_ls_wR_factor_gt          0.3016
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.010
_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
I1 I 0.56895(11) 0.09618(3) 0.27464(12) 0.0620(5) Uani 1 1 d . . .
Br1 Br 0.9411(3) 0.18586(9) 1.4806(4) 0.1343(12) Uani 1 1 d . . .
Cl1 Cl 0.9394(4) 0.09821(14) 0.7612(7) 0.0800(14) Uani 1 1 d . . .
Cl2 Cl 0.0354(7) 0.0447(3) 0.1250(8) 0.151(3) Uani 1 1 d . . .
N1 N 0.4206(11) 0.0710(3) 0.7957(13) 0.041(3) Uani 1 1 d . . .
O1 O 0.2383(10) 0.0985(3) 0.7965(13) 0.053(3) Uani 1 1 d . . .
O2 O 0.4529(9) 0.0030(3) 0.7651(13) 0.058(3) Uani 1 1 d . . .
O3 O 0.2870(10) 0.0237(3) 0.9187(12) 0.057(3) Uani 1 1 d . . .
O4 O 0.6163(11) 0.1911(3) 0.6970(13) 0.063(3) Uani 1 1 d . . .
O5 O 0.4807(11) 0.2259(3) 0.8588(13) 0.060(3) Uani 1 1 d . . .
S1 S 0.3566(4) 0.02798(9) 0.7844(4) 0.0458(9) Uani 1 1 d . . .
S2 S 0.5574(4) 0.19469(9) 0.8437(5) 0.0490(10) Uani 1 1 d . . .
C1 C 0.3444(14) 0.1015(4) 0.7772(17) 0.044(3) Uani 1 1 d . . .
C2 C 0.4004(13) 0.1371(3) 0.7198(15) 0.039(3) Uani 1 1 d . . .
C3 C 0.4841(13) 0.1239(4) 0.5877(16) 0.042(3) Uani 1 1 d . . .
C4 C 0.5796(13) 0.1008(3) 0.6727(15) 0.037(3) Uani 1 1 d . . .
C5 C 0.5454(13) 0.0747(4) 0.7751(16) 0.041(3) Uani 1 1 d . . .
C6 C 0.6331(14) 0.0545(4) 0.8768(17) 0.045(4) Uani 1 1 d . . .
H6 H 0.6091 0.0369 0.9485 0.054 Uiso 1 1 calc R . .
C7 C 0.7540(15) 0.0612(4) 0.8687(18) 0.051(4) Uani 1 1 d . . .
H7 H 0.8121 0.0475 0.9309 0.061 Uiso 1 1 calc R . .
C8 C 0.7865(14) 0.0885(4) 0.7675(19) 0.052(4) Uani 1 1 d . . .
C9 C 0.7026(14) 0.1085(4) 0.6662(17) 0.044(3) Uani 1 1 d . . .
H9 H 0.7269 0.1265 0.5964 0.052 Uiso 1 1 calc R . .
C10 C 0.2612(14) 0.0301(4) 0.6004(18) 0.048(4) Uani 1 1 d . . .
C11 C 0.3134(16) 0.0270(4) 0.4554(18) 0.056(4) Uani 1 1 d . . .
H11 H 0.3956 0.0227 0.4583 0.067 Uiso 1 1 calc R . .
C12 C 0.2442(17) 0.0303(5) 0.306(2) 0.066(5) Uani 1 1 d . . .
H12 H 0.2777 0.0279 0.2077 0.079 Uiso 1 1 calc R . .
C13 C 0.1228(18) 0.0374(5) 0.309(2) 0.071(5) Uani 1 1 d . . .
C14 C 0.0671(18) 0.0395(5) 0.455(2) 0.076(5) Uani 1 1 d . . .
H14 H -0.0153 0.0431 0.4528 0.091 Uiso 1 1 calc R . .
C15 C 0.1397(15) 0.0361(4) 0.605(2) 0.058(4) Uani 1 1 d . . .
H15 H 0.1070 0.0378 0.7046 0.070 Uiso 1 1 calc R . .
C16 C 0.4745(13) 0.1530(3) 0.8771(16) 0.043(3) Uani 1 1 d . . .
H16A H 0.5309 0.1344 0.9216 0.051 Uiso 1 1 calc R . .
H16B H 0.4198 0.1579 0.9589 0.051 Uiso 1 1 calc R . .
C17 C 0.6668(15) 0.1939(4) 1.0153(19) 0.055(4) Uani 1 1 d . . .
C18 C 0.6451(17) 0.2120(5) 1.156(2) 0.064(5) Uani 1 1 d . . .
H18 H 0.5753 0.2257 1.1584 0.077 Uiso 1 1 calc R . .
C19 C 0.729(2) 0.2097(5) 1.297(2) 0.080(6) Uani 1 1 d . . .
H19 H 0.7149 0.2218 1.3934 0.096 Uiso 1 1 calc R . .
C20 C 0.8301(19) 0.1899(5) 1.292(2) 0.073(5) Uani 1 1 d . . .
C21 C 0.8476(18) 0.1700(5) 1.151(2) 0.074(5) Uani 1 1 d . . .
H21 H 0.9138 0.1546 1.1518 0.089 Uiso 1 1 calc R . .
C22 C 0.7698(17) 0.1726(5) 1.011(2) 0.066(5) Uani 1 1 d . . .
H22 H 0.7851 0.1605 0.9154 0.079 Uiso 1 1 calc R . .
C23 C 0.2966(13) 0.1637(4) 0.6608(17) 0.047(4) Uani 1 1 d . . .
H23A H 0.2487 0.1531 0.5686 0.071 Uiso 1 1 calc R . .
H23B H 0.3294 0.1866 0.6290 0.071 Uiso 1 1 calc R . .
H23C H 0.2475 0.1677 0.7483 0.071 Uiso 1 1 calc R . .
C24 C 0.4607(13) 0.1282(4) 0.4251(16) 0.042(3) Uani 1 1 d . . .
C25 C 0.3734(13) 0.1499(4) 0.3224(15) 0.041(3) Uani 1 1 d . . .
C26 C 0.3869(14) 0.1881(4) 0.3173(17) 0.046(4) Uani 1 1 d . . .
H26 H 0.4500 0.1995 0.3809 0.055 Uiso 1 1 calc R . .
C27 C 0.3043(14) 0.2089(4) 0.2151(17) 0.048(4) Uani 1 1 d . . .
H27 H 0.3130 0.2342 0.2149 0.058 Uiso 1 1 calc R . .
C28 C 0.2104(14) 0.1934(4) 0.1144(18) 0.052(4) Uani 1 1 d . . .
C29 C 0.1997(14) 0.1549(4) 0.1212(18) 0.052(4) Uani 1 1 d . . .
H29 H 0.1370 0.1435 0.0569 0.062 Uiso 1 1 calc R . .
C30 C 0.2798(14) 0.1336(4) 0.2209(17) 0.049(4) Uani 1 1 d . . .
H30 H 0.2713 0.1082 0.2203 0.059 Uiso 1 1 calc R . .
C31 C 0.1227(18) 0.2162(5) 0.005(2) 0.078(6) Uani 1 1 d . . .
H31A H 0.0811 0.2326 0.0716 0.117 Uiso 1 1 calc R . .
H31B H 0.0658 0.2004 -0.0557 0.117 Uiso 1 1 calc R . .
H31C H 0.1654 0.2301 -0.0692 0.117 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
I1 C24 2.161(14) . ?
Br1 C20 1.886(19) . ?
Cl1 C8 1.754(17) . ?
Cl2 C13 1.731(17) . ?
N1 C1 1.401(17) . ?
N1 C5 1.432(18) . ?
N1 S1 1.723(11) . ?
O1 C1 1.219(17) . ?
O2 S1 1.433(10) . ?
O3 S1 1.423(11) . ?
O4 S2 1.437(11) . ?
O5 S2 1.439(10) . ?
S1 C10 1.754(15) . ?
S2 C17 1.764(17) . ?
S2 C16 1.819(13) . ?
C1 C2 1.538(19) . ?
C2 C23 1.549(18) . ?
C2 C16 1.567(18) . ?
C2 C3 1.581(19) . ?
C3 C24 1.339(18) . ?
C3 C4 1.477(18) . ?
C4 C5 1.349(18) . ?
C4 C9 1.41(2) . ?
C5 C6 1.423(19) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.39(2) . ?
C9 H9 0.9300 . ?
C10 C15 1.38(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.41(3) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.37(2) . ?
C17 C22 1.39(2) . ?
C18 C19 1.42(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.35(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(3) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.454(18) . ?
C25 C30 1.40(2) . ?
C25 C26 1.404(18) . ?
C26 C27 1.402(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.41(2) . ?
C28 C31 1.51(2) . ?
C29 C30 1.39(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C1 N1 C5 120.1(11) . . ?
C1 N1 S1 118.3(10) . . ?
C5 N1 S1 119.0(9) . . ?
O3 S1 O2 119.6(7) . . ?
O3 S1 N1 108.5(6) . . ?
O2 S1 N1 105.9(6) . . ?
O3 S1 C10 109.7(7) . . ?
O2 S1 C10 109.2(7) . . ?
N1 S1 C10 102.6(6) . . ?
O4 S2 O5 118.4(7) . . ?
O4 S2 C17 108.9(8) . . ?
O5 S2 C17 108.3(7) . . ?
O4 S2 C16 109.6(6) . . ?
O5 S2 C16 109.3(7) . . ?
C17 S2 C16 100.9(7) . . ?
O1 C1 N1 120.1(13) . . ?
O1 C1 C2 123.5(13) . . ?
N1 C1 C2 116.3(13) . . ?
C1 C2 C23 107.9(12) . . ?
C1 C2 C16 104.9(10) . . ?
C23 C2 C16 109.9(11) . . ?
C1 C2 C3 104.0(10) . . ?
C23 C2 C3 117.1(11) . . ?
C16 C2 C3 112.1(12) . . ?
C24 C3 C4 126.2(13) . . ?
C24 C3 C2 125.3(13) . . ?
C4 C3 C2 107.6(10) . . ?
C5 C4 C9 120.4(12) . . ?
C5 C4 C3 117.2(13) . . ?
C9 C4 C3 121.7(12) . . ?
C4 C5 C6 120.4(14) . . ?
C4 C5 N1 119.0(12) . . ?
C6 C5 N1 120.2(12) . . ?
C7 C6 C5 119.8(14) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 118.8(14) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 122.5(15) . . ?
C7 C8 Cl1 119.2(12) . . ?
C9 C8 Cl1 118.2(12) . . ?
C8 C9 C4 118.0(13) . . ?
C8 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
C15 C10 C11 122.9(15) . . ?
C15 C10 S1 119.6(12) . . ?
C11 C10 S1 117.4(12) . . ?
C12 C11 C10 120.3(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 117.4(17) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 123.2(16) . . ?
C12 C13 Cl2 118.5(15) . . ?
C14 C13 Cl2 118.2(16) . . ?
C15 C14 C13 118.1(18) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C10 C15 C14 118.0(16) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C2 C16 S2 114.7(9) . . ?
C2 C16 H16A 108.6 . . ?
S2 C16 H16A 108.6 . . ?
C2 C16 H16B 108.6 . . ?
S2 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 120.7(16) . . ?
C18 C17 S2 119.5(13) . . ?
C22 C17 S2 119.6(13) . . ?
C17 C18 C19 119.9(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.3(19) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.1(19) . . ?
C19 C20 Br1 119.7(16) . . ?
C21 C20 Br1 120.1(16) . . ?
C22 C21 C20 121.6(19) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 118.2(17) . . ?
C21 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C24 C25 133.4(13) . . ?
C3 C24 I1 116.2(10) . . ?
C25 C24 I1 110.3(9) . . ?
C30 C25 C26 118.8(12) . . ?
C30 C25 C24 121.8(12) . . ?
C26 C25 C24 119.3(13) . . ?
C27 C26 C25 119.2(14) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 123.1(14) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 116.4(13) . . ?
C27 C28 C31 122.3(15) . . ?
C29 C28 C31 121.4(15) . . ?
C30 C29 C28 122.1(14) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 120.5(14) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C1 N1 S1 O3 -64.8(11) . . . . ?
C5 N1 S1 O3 133.3(10) . . . . ?
C1 N1 S1 O2 165.6(10) . . . . ?
C5 N1 S1 O2 3.7(11) . . . . ?
C1 N1 S1 C10 51.2(12) . . . . ?
C5 N1 S1 C10 -110.7(10) . . . . ?
C5 N1 C1 O1 -179.2(13) . . . . ?
S1 N1 C1 O1 19.2(18) . . . . ?
C5 N1 C1 C2 5.2(17) . . . . ?
S1 N1 C1 C2 -156.4(9) . . . . ?
O1 C1 C2 C23 -11.1(18) . . . . ?
N1 C1 C2 C23 164.4(11) . . . . ?
O1 C1 C2 C16 106.0(15) . . . . ?
N1 C1 C2 C16 -78.5(14) . . . . ?
O1 C1 C2 C3 -136.1(14) . . . . ?
N1 C1 C2 C3 39.3(15) . . . . ?
C1 C2 C3 C24 106.1(15) . . . . ?
C23 C2 C3 C24 -13(2) . . . . ?
C16 C2 C3 C24 -141.1(14) . . . . ?
C1 C2 C3 C4 -64.2(13) . . . . ?
C23 C2 C3 C4 176.9(12) . . . . ?
C16 C2 C3 C4 48.6(14) . . . . ?
C24 C3 C4 C5 -123.1(16) . . . . ?
C2 C3 C4 C5 47.1(15) . . . . ?
C24 C3 C4 C9 66(2) . . . . ?
C2 C3 C4 C9 -124.2(13) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
C3 C4 C5 C6 -172.0(12) . . . . ?
C9 C4 C5 N1 171.4(12) . . . . ?
C3 C4 C5 N1 0.0(18) . . . . ?
C1 N1 C5 C4 -29.1(18) . . . . ?
S1 N1 C5 C4 132.4(11) . . . . ?
C1 N1 C5 C6 142.9(13) . . . . ?
S1 N1 C5 C6 -55.6(16) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
N1 C5 C6 C7 -172.9(13) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C6 C7 C8 Cl1 177.9(11) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
Cl1 C8 C9 C4 -179.6(10) . . . . ?
C5 C4 C9 C8 0(2) . . . . ?
C3 C4 C9 C8 171.4(13) . . . . ?
O3 S1 C10 C15 15.0(14) . . . . ?
O2 S1 C10 C15 147.8(12) . . . . ?
N1 S1 C10 C15 -100.2(13) . . . . ?
O3 S1 C10 C11 -167.7(12) . . . . ?
O2 S1 C10 C11 -34.8(14) . . . . ?
N1 S1 C10 C11 77.2(13) . . . . ?
C15 C10 C11 C12 1(2) . . . . ?
S1 C10 C11 C12 -176.7(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C11 C12 C13 Cl2 175.7(13) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
Cl2 C13 C14 C15 -175.6(13) . . . . ?
C11 C10 C15 C14 -1(2) . . . . ?
S1 C10 C15 C14 176.7(12) . . . . ?
C13 C14 C15 C10 -1(3) . . . . ?
C1 C2 C16 S2 177.3(10) . . . . ?
C23 C2 C16 S2 -66.9(14) . . . . ?
C3 C2 C16 S2 65.2(13) . . . . ?
O4 S2 C16 C2 -44.3(12) . . . . ?
O5 S2 C16 C2 87.0(11) . . . . ?
C17 S2 C16 C2 -159.0(11) . . . . ?
O4 S2 C17 C18 151.8(13) . . . . ?
O5 S2 C17 C18 21.8(15) . . . . ?
C16 S2 C17 C18 -92.9(14) . . . . ?
O4 S2 C17 C22 -33.4(15) . . . . ?
O5 S2 C17 C22 -163.4(13) . . . . ?
C16 S2 C17 C22 81.9(14) . . . . ?
C22 C17 C18 C19 1(3) . . . . ?
S2 C17 C18 C19 176.2(14) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C18 C19 C20 Br1 -178.7(14) . . . . ?
C19 C20 C21 C22 6(3) . . . . ?
Br1 C20 C21 C22 -179.2(14) . . . . ?
C20 C21 C22 C17 -4(3) . . . . ?
C18 C17 C22 C21 1(3) . . . . ?
S2 C17 C22 C21 -174.2(14) . . . . ?
C4 C3 C24 C25 -178.9(15) . . . . ?
C2 C3 C24 C25 13(3) . . . . ?
C4 C3 C24 I1 3(2) . . . . ?
C2 C3 C24 I1 -165.7(10) . . . . ?
C3 C24 C25 C30 -112.3(19) . . . . ?
I1 C24 C25 C30 66.1(16) . . . . ?
C3 C24 C25 C26 71(2) . . . . ?
I1 C24 C25 C26 -110.1(13) . . . . ?
C30 C25 C26 C27 2(2) . . . . ?
C24 C25 C26 C27 178.4(13) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C26 C27 C28 C31 -179.9(16) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C31 C28 C29 C30 179.9(15) . . . . ?
C28 C29 C30 C25 2(2) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
C24 C25 C30 C29 -178.4(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.257
