# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_mo_dm18055_0m
_database_code_depnum_ccdc_archive 'CCDC 1867790'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Br N3 O6 S2'
_chemical_formula_weight         658.57

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'
Br Br -0.2901 2.4595 '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                   10.6362(13)
_cell_length_b                   13.2220(16)
_cell_length_c                   11.2568(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.849(2)
_cell_angle_gamma                90
_cell_volume                     1522.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3365
_cell_measurement_theta_min      4.671
_cell_measurement_theta_max      46.201

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_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            11125
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5973
_reflns_number_gt                4575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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-2013 (Sheldrick, 2013)'
_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)+(0.0777P)²+0.9961P] 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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.554(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5973
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.007
_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 -0.52962(9) -0.00498(8) 0.26664(10) 0.0841(4) Uani 1 1 d . . . . .
S1 S -0.0775(2) -0.17260(19) 0.7935(2) 0.0693(6) Uani 1 1 d . . . . .
S2 S 0.03009(17) -0.18365(13) 0.54213(16) 0.0460(4) Uani 1 1 d . . . . .
N1 N 0.4314(6) 0.0684(5) 0.9275(6) 0.0505(15) Uani 1 1 d . . . . .
N2 N 0.1586(6) -0.0897(5) 0.8687(6) 0.0479(15) Uani 1 1 d . . . . .
N3 N 0.0963(5) -0.1131(4) 0.6685(5) 0.0409(12) Uani 1 1 d . . . . .
O1 O 0.4551(6) -0.1043(5) 0.9358(5) 0.0651(15) Uani 1 1 d . . . . .
O2 O 0.2996(6) -0.2480(4) 0.7264(6) 0.0623(14) Uani 1 1 d . . . . .
O3 O 0.4347(5) -0.1361(4) 0.6755(5) 0.0588(14) Uani 1 1 d . . . . .
O4 O 0.1107(5) -0.1611(4) 0.4623(5) 0.0548(13) Uani 1 1 d . . . . .
O5 O 0.0141(5) -0.2862(4) 0.5726(6) 0.0623(14) Uani 1 1 d . . . . .
O6 O 0.1659(8) -0.0076(10) 0.0984(6) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.3274(7) 0.1377(6) 0.8862(6) 0.0464(16) Uani 1 1 d . . . . .
C2 C 0.3280(8) 0.2403(6) 0.9036(8) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.4046 0.2748 0.9418 0.076 Uiso 1 1 calc R U . . .
C3 C 0.2094(10) 0.2905(7) 0.8617(9) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.2068 0.3600 0.8732 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0960(8) 0.2406(6) 0.8039(8) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.0179 0.2762 0.7773 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0984(7) 0.1362(6) 0.7852(7) 0.0522(18) Uani 1 1 d . . . . .
H5 H 0.0223 0.1013 0.7463 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2153(7) 0.0861(5) 0.8253(6) 0.0413(14) Uani 1 1 d . . . . .
C7 C 0.2468(6) -0.0258(5) 0.8244(5) 0.0396(14) Uani 1 1 d . . . . .
C8 C 0.3910(7) -0.0286(6) 0.9041(6) 0.0474(17) Uani 1 1 d . . . . .
C9 C 0.0618(7) -0.1259(5) 0.7777(7) 0.0456(16) Uani 1 1 d . . . . .
C10 C 0.2321(6) -0.0729(5) 0.6922(6) 0.0387(14) Uani 1 1 d . . . . .
C11 C 0.2504(7) 0.0072(6) 0.6009(6) 0.0500(16) Uani 1 1 d . . . . .
H11A H 0.2591 -0.0252 0.5272 0.075 Uiso 1 1 calc R U . . .
H11B H 0.3277 0.0458 0.6374 0.075 Uiso 1 1 calc R U . . .
H11C H 0.1759 0.0513 0.5805 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3253(7) -0.1638(5) 0.7005(7) 0.0474(16) Uani 1 1 d . . . . .
C13 C 0.5339(10) -0.2142(9) 0.6893(12) 0.090(3) Uani 1 1 d . . . . .
H13A H 0.5697 -0.2294 0.7753 0.136 Uiso 1 1 calc R U . . .
H13B H 0.6023 -0.1906 0.6555 0.136 Uiso 1 1 calc R U . . .
H13C H 0.4953 -0.2740 0.6462 0.136 Uiso 1 1 calc R U . . .
C14 C -0.1251(7) -0.1304(5) 0.4793(7) 0.0455(16) Uani 1 1 d . . . . .
C15 C -0.1364(7) -0.0297(5) 0.4427(7) 0.0506(18) Uani 1 1 d . . . . .
H15 H -0.0628 0.0116 0.4601 0.061 Uiso 1 1 calc R U . . .
C16 C -0.2565(7) 0.0089(6) 0.3806(7) 0.0560(18) Uani 1 1 d . . . . .
H16 H -0.2653 0.0761 0.3554 0.067 Uiso 1 1 calc R U . . .
C17 C -0.3639(8) -0.0547(6) 0.3565(8) 0.0575(19) Uani 1 1 d . . . . .
C18 C -0.3548(8) -0.1537(6) 0.3928(8) 0.064(2) Uani 1 1 d . . . . .
H18 H -0.4285 -0.1949 0.3760 0.077 Uiso 1 1 calc R U . . .
C19 C -0.2331(8) -0.1912(6) 0.4554(8) 0.0588(19) Uani 1 1 d . . . . .
H19 H -0.2248 -0.2582 0.4814 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5694(7) 0.0971(8) 0.9799(8) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.6169 0.0407 1.0266 0.078 Uiso 1 1 calc R U . . .
H20B H 0.5748 0.1536 1.0360 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6306(7) 0.1260(6) 0.8789(7) 0.0555(19) Uani 1 1 d . . . . .
C22 C 0.6484(10) 0.0534(8) 0.7987(10) 0.080(3) Uani 1 1 d . . . . .
H22 H 0.6261 -0.0131 0.8106 0.096 Uiso 1 1 calc R U . . .
C23 C 0.6990(12) 0.0758(10) 0.6993(11) 0.099(4) Uani 1 1 d . . . . .
H23 H 0.7096 0.0253 0.6454 0.118 Uiso 1 1 calc R U . . .
C24 C 0.7324(11) 0.1729(11) 0.6833(13) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.7643 0.1892 0.6165 0.115 Uiso 1 1 calc R U . . .
C25 C 0.7203(10) 0.2451(9) 0.7616(15) 0.102(4) Uani 1 1 d . . . . .
H25 H 0.7467 0.3107 0.7508 0.123 Uiso 1 1 calc R U . . .
C26 C 0.6676(9) 0.2230(8) 0.8614(13) 0.090(3) Uani 1 1 d . . . . .
H26 H 0.6581 0.2741 0.9149 0.108 Uiso 1 1 calc R U . . .
C27 C 0.0823(10) 0.0329(7) 0.1353(8) 0.068(2) Uani 1 1 d . . . . .
C28 C 0.1127(17) 0.0517(11) 0.2688(10) 0.130(6) Uani 1 1 d . . . . .
H28A H 0.1380 -0.0106 0.3126 0.196 Uiso 1 1 calc R U . . .
H28B H 0.0368 0.0784 0.2884 0.196 Uiso 1 1 calc R U . . .
H28C H 0.1830 0.0994 0.2926 0.196 Uiso 1 1 calc R U . . .
C29 C -0.0433(12) 0.0638(12) 0.0549(14) 0.118(4) Uani 1 1 d . . . . .
H29A H -0.0378 0.1323 0.0287 0.178 Uiso 1 1 calc R U . . .
H29B H -0.1087 0.0592 0.0990 0.178 Uiso 1 1 calc R U . . .
H29C H -0.0666 0.0203 -0.0160 0.178 Uiso 1 1 calc R U . . .
H2A H 0.143(8) -0.076(6) 0.931(8) 0.05(2) 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 C17 1.894(8) . ?
S1 C9 1.659(8) . ?
S2 O5 1.420(6) . ?
S2 O4 1.432(5) . ?
S2 N3 1.686(6) . ?
S2 C14 1.756(7) . ?
N1 C8 1.355(10) . ?
N1 C1 1.413(9) . ?
N1 C20 1.474(9) . ?
N2 C9 1.327(10) . ?
N2 C7 1.448(9) . ?
N2 H2A 0.79(9) . ?
N3 C9 1.386(9) . ?
N3 C10 1.492(9) . ?
O1 C8 1.210(9) . ?
O2 C12 1.201(9) . ?
O3 C12 1.322(9) . ?
O3 C13 1.454(11) . ?
O6 C27 1.205(11) . ?
C1 C2 1.371(11) . ?
C1 C6 1.382(10) . ?
C2 C3 1.389(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.519(10) . ?
C7 C8 1.552(9) . ?
C7 C10 1.580(9) . ?
C10 C11 1.525(9) . ?
C10 C12 1.544(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.367(10) . ?
C14 C15 1.389(10) . ?
C15 C16 1.376(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(12) . ?
C18 C19 1.386(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.506(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.365(12) . ?
C21 C26 1.371(13) . ?
C22 C23 1.400(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.329(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.416(18) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.453(15) . ?
C27 C28 1.470(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O5 S2 O4 118.8(3) . . ?
O5 S2 N3 112.0(3) . . ?
O4 S2 N3 103.3(3) . . ?
O5 S2 C14 108.6(3) . . ?
O4 S2 C14 108.8(3) . . ?
N3 S2 C14 104.4(3) . . ?
C8 N1 C1 111.8(6) . . ?
C8 N1 C20 123.3(7) . . ?
C1 N1 C20 124.7(7) . . ?
C9 N2 C7 112.5(6) . . ?
C9 N2 H2A 118(6) . . ?
C7 N2 H2A 119(6) . . ?
C9 N3 C10 111.3(5) . . ?
C9 N3 S2 122.0(5) . . ?
C10 N3 S2 120.6(4) . . ?
C12 O3 C13 115.8(7) . . ?
C2 C1 C6 121.9(7) . . ?
C2 C1 N1 128.4(7) . . ?
C6 C1 N1 109.6(6) . . ?
C1 C2 C3 117.1(7) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 130.5(6) . . ?
C1 C6 C7 108.8(6) . . ?
N2 C7 C6 113.7(6) . . ?
N2 C7 C8 114.7(5) . . ?
C6 C7 C8 101.7(5) . . ?
N2 C7 C10 100.8(5) . . ?
C6 C7 C10 115.2(5) . . ?
C8 C7 C10 111.3(5) . . ?
O1 C8 N1 127.1(7) . . ?
O1 C8 C7 125.3(7) . . ?
N1 C8 C7 107.5(5) . . ?
N2 C9 N3 107.6(6) . . ?
N2 C9 S1 125.4(6) . . ?
N3 C9 S1 127.0(6) . . ?
N3 C10 C11 114.9(5) . . ?
N3 C10 C12 107.9(5) . . ?
C11 C10 C12 112.5(6) . . ?
N3 C10 C7 98.7(5) . . ?
C11 C10 C7 111.3(5) . . ?
C12 C10 C7 110.7(5) . . ?
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 . . ?
O2 C12 O3 125.5(7) . . ?
O2 C12 C10 123.5(6) . . ?
O3 C12 C10 111.1(6) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.3(7) . . ?
C19 C14 S2 119.4(6) . . ?
C15 C14 S2 119.9(6) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 Br1 118.1(6) . . ?
C16 C17 Br1 119.4(6) . . ?
C17 C18 C19 118.3(8) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C14 C19 C18 120.6(8) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N1 C20 C21 110.5(6) . . ?
N1 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 117.7(9) . . ?
C22 C21 C20 119.2(8) . . ?
C26 C21 C20 123.1(9) . . ?
C21 C22 C23 122.2(10) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 118.6(11) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 121.0(12) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.6(10) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.9(11) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O6 C27 C29 123.4(9) . . ?
O6 C27 C28 116.7(10) . . ?
C29 C27 C28 119.8(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O5 S2 N3 C9 -39.4(6) . . . . ?
O4 S2 N3 C9 -168.4(5) . . . . ?
C14 S2 N3 C9 77.8(6) . . . . ?
O5 S2 N3 C10 110.5(5) . . . . ?
O4 S2 N3 C10 -18.5(5) . . . . ?
C14 S2 N3 C10 -132.2(5) . . . . ?
C8 N1 C1 C2 173.5(8) . . . . ?
C20 N1 C1 C2 -11.4(12) . . . . ?
C8 N1 C1 C6 -4.3(8) . . . . ?
C20 N1 C1 C6 170.8(7) . . . . ?
C6 C1 C2 C3 2.6(13) . . . . ?
N1 C1 C2 C3 -175.0(8) . . . . ?
C1 C2 C3 C4 -0.8(15) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 C1 1.9(12) . . . . ?
C4 C5 C6 C7 176.3(7) . . . . ?
C2 C1 C6 C5 -3.2(12) . . . . ?
N1 C1 C6 C5 174.8(7) . . . . ?
C2 C1 C6 C7 -178.7(7) . . . . ?
N1 C1 C6 C7 -0.7(8) . . . . ?
C9 N2 C7 C6 95.2(7) . . . . ?
C9 N2 C7 C8 -148.3(6) . . . . ?
C9 N2 C7 C10 -28.6(7) . . . . ?
C5 C6 C7 N2 -46.4(10) . . . . ?
C1 C6 C7 N2 128.5(6) . . . . ?
C5 C6 C7 C8 -170.3(7) . . . . ?
C1 C6 C7 C8 4.6(7) . . . . ?
C5 C6 C7 C10 69.2(10) . . . . ?
C1 C6 C7 C10 -115.9(6) . . . . ?
C1 N1 C8 O1 -174.6(7) . . . . ?
C20 N1 C8 O1 10.3(11) . . . . ?
C1 N1 C8 C7 7.2(8) . . . . ?
C20 N1 C8 C7 -167.9(6) . . . . ?
N2 C7 C8 O1 51.5(9) . . . . ?
C6 C7 C8 O1 174.7(7) . . . . ?
C10 C7 C8 O1 -62.1(9) . . . . ?
N2 C7 C8 N1 -130.2(6) . . . . ?
C6 C7 C8 N1 -7.1(7) . . . . ?
C10 C7 C8 N1 116.1(6) . . . . ?
C7 N2 C9 N3 16.0(8) . . . . ?
C7 N2 C9 S1 -161.3(5) . . . . ?
C10 N3 C9 N2 5.1(8) . . . . ?
S2 N3 C9 N2 157.6(5) . . . . ?
C10 N3 C9 S1 -177.6(5) . . . . ?
S2 N3 C9 S1 -25.1(9) . . . . ?
C9 N3 C10 C11 -139.6(6) . . . . ?
S2 N3 C10 C11 67.5(7) . . . . ?
C9 N3 C10 C12 94.0(6) . . . . ?
S2 N3 C10 C12 -58.9(6) . . . . ?
C9 N3 C10 C7 -21.2(6) . . . . ?
S2 N3 C10 C7 -174.1(4) . . . . ?
N2 C7 C10 N3 27.7(6) . . . . ?
C6 C7 C10 N3 -95.1(6) . . . . ?
C8 C7 C10 N3 149.8(5) . . . . ?
N2 C7 C10 C11 148.8(6) . . . . ?
C6 C7 C10 C11 26.0(8) . . . . ?
C8 C7 C10 C11 -89.1(7) . . . . ?
N2 C7 C10 C12 -85.3(6) . . . . ?
C6 C7 C10 C12 151.9(6) . . . . ?
C8 C7 C10 C12 36.8(7) . . . . ?
C13 O3 C12 O2 -4.3(12) . . . . ?
C13 O3 C12 C10 175.7(7) . . . . ?
N3 C10 C12 O2 -23.4(9) . . . . ?
C11 C10 C12 O2 -151.2(7) . . . . ?
C7 C10 C12 O2 83.6(8) . . . . ?
N3 C10 C12 O3 156.6(6) . . . . ?
C11 C10 C12 O3 28.7(8) . . . . ?
C7 C10 C12 O3 -96.5(7) . . . . ?
O5 S2 C14 C19 -7.1(7) . . . . ?
O4 S2 C14 C19 123.6(6) . . . . ?
N3 S2 C14 C19 -126.7(6) . . . . ?
O5 S2 C14 C15 179.4(6) . . . . ?
O4 S2 C14 C15 -50.0(7) . . . . ?
N3 S2 C14 C15 59.8(6) . . . . ?
C19 C14 C15 C16 -0.9(11) . . . . ?
S2 C14 C15 C16 172.6(6) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C15 C16 C17 C18 0.4(13) . . . . ?
C15 C16 C17 Br1 -178.0(6) . . . . ?
C16 C17 C18 C19 -0.3(14) . . . . ?
Br1 C17 C18 C19 178.1(7) . . . . ?
C15 C14 C19 C18 1.0(12) . . . . ?
S2 C14 C19 C18 -172.5(7) . . . . ?
C17 C18 C19 C14 -0.4(13) . . . . ?
C8 N1 C20 C21 95.9(9) . . . . ?
C1 N1 C20 C21 -78.7(9) . . . . ?
N1 C20 C21 C22 -67.5(10) . . . . ?
N1 C20 C21 C26 111.3(9) . . . . ?
C26 C21 C22 C23 -1.8(15) . . . . ?
C20 C21 C22 C23 177.0(10) . . . . ?
C21 C22 C23 C24 0.6(19) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -2.3(19) . . . . ?
C22 C21 C26 C25 1.0(14) . . . . ?
C20 C21 C26 C25 -177.8(9) . . . . ?
C24 C25 C26 C21 1.1(17) . . . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4



