# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1527933'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: A molecule of dichloromethane was removed using the SQUEEZE procedure
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 Br Cl2 O6 S3'
_chemical_formula_weight         748.56
_chemical_oxdiff_usercomment     'MAR/B Fisher sample BF-5-37'


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.9176(10)
_cell_length_b                   12.7548(9)
_cell_length_c                   13.0840(10)
_cell_angle_alpha                70.366(7)
_cell_angle_beta                 85.295(7)
_cell_angle_gamma                69.235(7)
_cell_volume                     1603.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130.00(10)
_cell_measurement_reflns_used    6390
_cell_measurement_theta_min      3.5820
_cell_measurement_theta_max      76.5850

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    5.467
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.692
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            16251
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         76.992
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6698
_reflns_number_gt                5994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ' one molecule of CH2Cl2 squeezed'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+0.7467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6698
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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
Br1 Br 0.56776(2) 0.83818(2) 0.11045(2) 0.03491(9) Uani 1 1 d . . . . .
S3 S 0.33798(5) 0.74714(5) 0.18935(4) 0.02961(12) Uani 1 1 d . . . . .
S2 S 0.58532(5) 0.70050(5) 0.47192(4) 0.03220(13) Uani 1 1 d . . . . .
S1 S 0.78484(5) 0.32555(5) 0.22352(5) 0.03318(13) Uani 1 1 d . . . . .
O3 O 0.47245(16) 0.66574(17) 0.50538(14) 0.0377(4) Uani 1 1 d . . . . .
O5 O 0.37036(16) 0.67700(14) 0.11838(14) 0.0352(3) Uani 1 1 d . . . . .
O6 O 0.27388(16) 0.70961(15) 0.28882(14) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.80725(17) 0.38732(17) 0.11330(15) 0.0406(4) Uani 1 1 d . . . . .
O4 O 0.56492(19) 0.82390(16) 0.41279(15) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.89115(17) 0.22429(16) 0.28793(17) 0.0438(4) Uani 1 1 d . . . . .
C5 C 0.5780(2) 0.62603(19) 0.29832(17) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.5188 0.5857 0.3386 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7262(2) 0.4818(2) 0.45935(18) 0.0318(4) Uani 1 1 d . . . . .
H3A H 0.8001 0.4676 0.5049 0.038 Uiso 1 1 calc R U . . .
H3B H 0.6568 0.4665 0.5066 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6714(2) 0.5713(2) 0.68191(19) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.6110 0.5347 0.6833 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6775(2) 0.6130(2) 0.38609(17) 0.0293(4) Uani 1 1 d . . . . .
C2 C 0.7668(2) 0.3974(2) 0.39621(19) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.8181 0.3188 0.4314 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6876(2) 0.6558(2) 0.58730(19) 0.0341(5) Uani 1 1 d . . . . .
C25 C 0.1680(2) 0.9688(2) 0.1689(2) 0.0356(5) Uani 1 1 d . . . . .
H25 H 0.1707 0.9438 0.2445 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6515(2) 0.5545(2) 0.22511(18) 0.0304(4) Uani 1 1 d . . . . .
H6A H 0.5890 0.5515 0.1785 0.037 Uiso 1 1 calc R U . . .
H6B H 0.7080 0.5933 0.1793 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7327(2) 0.4302(2) 0.29210(19) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.2432(2) 0.89360(19) 0.11391(18) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.4886(2) 0.7533(2) 0.23392(17) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.4645 0.7990 0.2841 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8369(2) 0.5969(2) 0.7732(2) 0.0357(5) Uani 1 1 d . . . . .
C29 C 0.2393(2) 0.9290(2) 0.0011(2) 0.0366(5) Uani 1 1 d . . . . .
H29 H 0.2901 0.8775 -0.0346 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6534(2) 0.2771(2) 0.2194(2) 0.0357(5) Uani 1 1 d . . . . .
C15 C 0.5780(2) 0.3210(2) 0.1239(2) 0.0382(5) Uani 1 1 d . . . . .
H15 H 0.5898 0.3816 0.0648 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7470(2) 0.5423(2) 0.77459(19) 0.0338(5) Uani 1 1 d . . . . .
H19 H 0.7370 0.4856 0.8383 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7867(2) 0.6594(2) 0.33785(19) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.7625 0.7386 0.2942 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1579(2) 1.0431(2) -0.0574(2) 0.0390(5) Uani 1 1 d . . . . .
H28 H 0.1542 1.0676 -0.1329 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8528(2) 0.6807(3) 0.6769(2) 0.0403(5) Uani 1 1 d . . . . .
H21 H 0.9140 0.7165 0.6752 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0819(2) 1.1210(2) -0.0046(2) 0.0365(5) Uani 1 1 d . . . . .
C26 C 0.0882(2) 1.0829(2) 0.1084(2) 0.0383(5) Uani 1 1 d . . . . .
H26 H 0.0381 1.1346 0.1443 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7779(3) 0.7111(3) 0.5832(2) 0.0423(6) Uani 1 1 d . . . . .
H22 H 0.7881 0.7673 0.5192 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4843(3) 0.2718(3) 0.1189(2) 0.0467(6) Uani 1 1 d . . . . .
H14 H 0.4323 0.3008 0.0557 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9136(3) 0.5967(3) 0.3526(2) 0.0453(6) Uani 1 1 d . . . . .
C13 C 0.4668(3) 0.1805(3) 0.2060(3) 0.0495(7) Uani 1 1 d . . . . .
C23 C 0.9150(3) 0.5681(3) 0.8749(2) 0.0469(6) Uani 1 1 d . . . . .
H23B H 0.8748 0.5294 0.9370 0.070 Uiso 1 1 calc R U . . .
H23C H 0.9173 0.6401 0.8815 0.070 Uiso 1 1 calc R U . . .
H23A H 1.0028 0.5165 0.8712 0.070 Uiso 1 1 calc R U . . .
C30 C -0.0050(3) 1.2445(2) -0.0693(3) 0.0496(7) Uani 1 1 d . . . . .
H30C H -0.0707 1.2763 -0.0237 0.074 Uiso 1 1 calc R U . . .
H30A H -0.0466 1.2414 -0.1295 0.074 Uiso 1 1 calc R U . . .
H30B H 0.0470 1.2943 -0.0958 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6352(3) 0.1883(3) 0.3085(3) 0.0606(8) Uani 1 1 d . . . . .
H11 H 0.6851 0.1613 0.3726 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3697(3) 0.1241(3) 0.1972(4) 0.0655(10) Uani 1 1 d . . . . .
H16A H 0.4146 0.0526 0.1804 0.098 Uiso 1 1 calc R U . . .
H16C H 0.3048 0.1784 0.1407 0.098 Uiso 1 1 calc R U . . .
H16B H 0.3277 0.1055 0.2650 0.098 Uiso 1 1 calc R U . . .
C12 C 0.5427(4) 0.1407(3) 0.3015(3) 0.0633(9) Uani 1 1 d . . . . .
H12 H 0.5305 0.0809 0.3612 0.076 Uiso 1 1 calc R U . . .
H8B H 0.977(4) 0.637(3) 0.320(3) 0.057(10) Uiso 1 1 d . . . . .
H8A H 0.944(3) 0.508(3) 0.396(3) 0.053(9) Uiso 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
Br1 C9 1.946(2) . ?
S3 O5 1.4380(17) . ?
S3 O6 1.4429(17) . ?
S3 C24 1.759(2) . ?
S3 C9 1.825(2) . ?
S2 O3 1.4405(17) . ?
S2 O4 1.4446(19) . ?
S2 C17 1.760(2) . ?
S2 C4 1.839(2) . ?
S1 O2 1.4406(19) . ?
S1 O1 1.4462(18) . ?
S1 C1 1.759(2) . ?
S1 C10 1.762(2) . ?
C5 C6 1.528(3) . ?
C5 C9 1.546(3) . ?
C5 C4 1.573(3) . ?
C5 H5 0.9800 . ?
C3 C2 1.496(3) . ?
C3 C4 1.541(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C18 C17 1.388(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C4 C7 1.515(3) . ?
C2 C1 1.326(3) . ?
C2 H2 0.9300 . ?
C17 C22 1.390(3) . ?
C25 C24 1.387(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9300 . ?
C6 C1 1.505(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 C29 1.390(3) . ?
C9 H8 0.9800 . ?
C20 C19 1.387(3) . ?
C20 C21 1.397(4) . ?
C20 C23 1.507(3) . ?
C29 C28 1.392(3) . ?
C29 H29 0.9300 . ?
C10 C11 1.385(4) . ?
C10 C15 1.387(4) . ?
C15 C14 1.392(4) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C7 C8 1.323(4) . ?
C7 H7 0.9300 . ?
C28 C27 1.391(4) . ?
C28 H28 0.9300 . ?
C21 C22 1.393(3) . ?
C21 H21 0.9300 . ?
C27 C26 1.392(4) . ?
C27 C30 1.507(3) . ?
C26 H26 0.9300 . ?
C22 H22 0.9300 . ?
C14 C13 1.387(4) . ?
C14 H14 0.9300 . ?
C8 H8B 0.99(4) . ?
C8 H8A 1.02(3) . ?
C13 C12 1.396(5) . ?
C13 C16 1.507(4) . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16B 0.9600 . ?
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
O5 S3 O6 119.34(11) . . ?
O5 S3 C24 108.30(10) . . ?
O6 S3 C24 108.86(11) . . ?
O5 S3 C9 108.91(10) . . ?
O6 S3 C9 104.18(10) . . ?
C24 S3 C9 106.53(10) . . ?
O3 S2 O4 118.65(12) . . ?
O3 S2 C17 108.61(11) . . ?
O4 S2 C17 108.31(11) . . ?
O3 S2 C4 106.56(10) . . ?
O4 S2 C4 107.75(11) . . ?
C17 S2 C4 106.32(11) . . ?
O2 S1 O1 118.94(11) . . ?
O2 S1 C1 107.18(11) . . ?
O1 S1 C1 107.95(11) . . ?
O2 S1 C10 107.41(12) . . ?
O1 S1 C10 107.50(12) . . ?
C1 S1 C10 107.35(11) . . ?
C6 C5 C9 112.99(17) . . ?
C6 C5 C4 109.04(17) . . ?
C9 C5 C4 117.15(18) . . ?
C6 C5 H5 105.6 . . ?
C9 C5 H5 105.6 . . ?
C4 C5 H5 105.6 . . ?
C2 C3 C4 112.85(18) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C7 C4 C3 113.89(19) . . ?
C7 C4 C5 113.46(18) . . ?
C3 C4 C5 107.22(17) . . ?
C7 C4 S2 107.52(16) . . ?
C3 C4 S2 106.83(15) . . ?
C5 C4 S2 107.57(14) . . ?
C1 C2 C3 122.6(2) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C18 C17 C22 121.4(2) . . ?
C18 C17 S2 119.55(18) . . ?
C22 C17 S2 118.90(19) . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C1 C6 C5 110.61(18) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C2 C1 C6 124.3(2) . . ?
C2 C1 S1 119.84(18) . . ?
C6 C1 S1 115.88(16) . . ?
C25 C24 C29 121.6(2) . . ?
C25 C24 S3 118.81(18) . . ?
C29 C24 S3 119.50(18) . . ?
C5 C9 S3 108.93(15) . . ?
C5 C9 Br1 115.14(15) . . ?
S3 C9 Br1 109.96(11) . . ?
C5 C9 H8 107.5 . . ?
S3 C9 H8 107.5 . . ?
Br1 C9 H8 107.5 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 C23 120.5(2) . . ?
C21 C20 C23 120.2(2) . . ?
C24 C29 C28 118.8(2) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C11 C10 C15 121.4(2) . . ?
C11 C10 S1 119.0(2) . . ?
C15 C10 S1 119.39(19) . . ?
C10 C15 C14 118.3(3) . . ?
C10 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C8 C7 C4 125.5(2) . . ?
C8 C7 H7 117.3 . . ?
C4 C7 H7 117.3 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 C30 120.3(2) . . ?
C26 C27 C30 121.0(2) . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C17 C22 C21 118.7(2) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C7 C8 H8B 119(2) . . ?
C7 C8 H8A 119(2) . . ?
H8B C8 H8A 122(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C16 120.7(3) . . ?
C12 C13 C16 120.8(3) . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?

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
C2 C3 C4 C7 -78.9(2) . . . . ?
C2 C3 C4 C5 47.5(2) . . . . ?
C2 C3 C4 S2 162.55(15) . . . . ?
C6 C5 C4 C7 61.1(2) . . . . ?
C9 C5 C4 C7 -68.8(3) . . . . ?
C6 C5 C4 C3 -65.6(2) . . . . ?
C9 C5 C4 C3 164.56(18) . . . . ?
C6 C5 C4 S2 179.86(14) . . . . ?
C9 C5 C4 S2 50.0(2) . . . . ?
O3 S2 C4 C7 172.67(15) . . . . ?
O4 S2 C4 C7 44.32(18) . . . . ?
C17 S2 C4 C7 -71.61(17) . . . . ?
O3 S2 C4 C3 -64.71(16) . . . . ?
O4 S2 C4 C3 166.95(14) . . . . ?
C17 S2 C4 C3 51.01(17) . . . . ?
O3 S2 C4 C5 50.14(17) . . . . ?
O4 S2 C4 C5 -78.21(16) . . . . ?
C17 S2 C4 C5 165.86(15) . . . . ?
C4 C3 C2 C1 -16.6(3) . . . . ?
C19 C18 C17 C22 0.4(4) . . . . ?
C19 C18 C17 S2 -175.87(18) . . . . ?
O3 S2 C17 C18 17.2(2) . . . . ?
O4 S2 C17 C18 147.3(2) . . . . ?
C4 S2 C17 C18 -97.2(2) . . . . ?
O3 S2 C17 C22 -159.2(2) . . . . ?
O4 S2 C17 C22 -29.1(2) . . . . ?
C4 S2 C17 C22 86.5(2) . . . . ?
C9 C5 C6 C1 -177.80(18) . . . . ?
C4 C5 C6 C1 50.1(2) . . . . ?
C3 C2 C1 C6 0.7(4) . . . . ?
C3 C2 C1 S1 179.85(17) . . . . ?
C5 C6 C1 C2 -18.3(3) . . . . ?
C5 C6 C1 S1 162.47(15) . . . . ?
O2 S1 C1 C2 -145.67(19) . . . . ?
O1 S1 C1 C2 -16.4(2) . . . . ?
C10 S1 C1 C2 99.2(2) . . . . ?
O2 S1 C1 C6 33.58(19) . . . . ?
O1 S1 C1 C6 162.82(16) . . . . ?
C10 S1 C1 C6 -81.56(19) . . . . ?
C26 C25 C24 C29 -0.7(4) . . . . ?
C26 C25 C24 S3 -176.88(18) . . . . ?
O5 S3 C24 C25 160.93(18) . . . . ?
O6 S3 C24 C25 29.8(2) . . . . ?
C9 S3 C24 C25 -82.0(2) . . . . ?
O5 S3 C24 C29 -15.3(2) . . . . ?
O6 S3 C24 C29 -146.50(19) . . . . ?
C9 S3 C24 C29 101.7(2) . . . . ?
C6 C5 C9 S3 78.84(19) . . . . ?
C4 C5 C9 S3 -153.15(15) . . . . ?
C6 C5 C9 Br1 -45.2(2) . . . . ?
C4 C5 C9 Br1 82.8(2) . . . . ?
O5 S3 C9 C5 -61.84(17) . . . . ?
O6 S3 C9 C5 66.53(17) . . . . ?
C24 S3 C9 C5 -178.45(15) . . . . ?
O5 S3 C9 Br1 65.21(13) . . . . ?
O6 S3 C9 Br1 -166.42(11) . . . . ?
C24 S3 C9 Br1 -51.40(14) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
S3 C24 C29 C28 176.31(19) . . . . ?
O2 S1 C10 C11 162.0(2) . . . . ?
O1 S1 C10 C11 32.9(3) . . . . ?
C1 S1 C10 C11 -83.0(3) . . . . ?
O2 S1 C10 C15 -12.3(2) . . . . ?
O1 S1 C10 C15 -141.4(2) . . . . ?
C1 S1 C10 C15 102.7(2) . . . . ?
C11 C10 C15 C14 -1.1(4) . . . . ?
S1 C10 C15 C14 173.02(19) . . . . ?
C21 C20 C19 C18 -1.0(4) . . . . ?
C23 C20 C19 C18 177.9(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C3 C4 C7 C8 1.3(3) . . . . ?
C5 C4 C7 C8 -121.7(3) . . . . ?
S2 C4 C7 C8 119.5(3) . . . . ?
C24 C29 C28 C27 0.3(4) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C23 C20 C21 C22 -177.8(3) . . . . ?
C29 C28 C27 C26 -0.2(4) . . . . ?
C29 C28 C27 C30 179.6(2) . . . . ?
C28 C27 C26 C25 -0.3(4) . . . . ?
C30 C27 C26 C25 179.8(2) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C18 C17 C22 C21 -0.3(4) . . . . ?
S2 C17 C22 C21 176.0(2) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C10 C15 C14 C13 -0.7(4) . . . . ?
C15 C14 C13 C12 2.1(4) . . . . ?
C15 C14 C13 C16 -176.9(3) . . . . ?
C15 C10 C11 C12 1.6(5) . . . . ?
S1 C10 C11 C12 -172.6(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C14 C13 C12 C11 -1.6(5) . . . . ?
C16 C13 C12 C11 177.3(3) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.070



