# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_21tal_tal29_tal111a_dic4_9br_0s
_database_code_depnum_ccdc_archive 'CCDC 2257541'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 N2 O4 S2, C14 H9 Br'
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5055(3)
_cell_length_b                   11.9465(3)
_cell_length_c                   11.9621(3)
_cell_angle_alpha                63.4540(10)
_cell_angle_beta                 78.3230(10)
_cell_angle_gamma                62.1540(10)
_cell_volume                     1300.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.7483.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -2.00 3.00 0.1150
-2.00 1.00 -1.00 0.0840
-3.00 2.00 -3.00 0.0950
-4.00 -1.00 4.00 0.2060
1.00 1.00 2.00 0.1370
3.00 2.00 3.00 0.1110
-1.00 -1.00 -2.00 0.0990
-3.00 -2.00 -3.00 0.0930
0.00 1.00 0.00 0.1190
-2.00 -3.00 -1.00 0.1000
2.00 3.00 1.00 0.1110
-1.00 4.00 1.00 0.1080
2.00 4.00 3.00 0.0800
-2.00 -4.00 -3.00 0.0530
3.00 1.00 -3.00 0.1810
0.00 -4.00 -1.00 0.0630
-2.00 -3.00 -2.00 0.0530
-3.00 -3.00 2.00 0.1570

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             6498
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Br2R)=Sof(H1R)=1-FVAR(1)
 Sof(Br1R)=Sof(H8R)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C27R(H27R), C19R(H19R)
3.b Secondary CH2 refined with riding coordinates:
 C28R(H28A,H28B), C29R(H29A,H29B), C30R(H30A,H30B), C20R(H20A,H20B), C21R(H21A,
 H21B), C22R(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C1R(H1R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C8R(H8R), C10R(H10R),
 C11R(H11R), C12R(H12R), C13R(H13R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1R Br 0.76854(3) 0.78654(3) 0.75108(3) 0.04784(14) Uani 0.9701(11) 1 d . . P
A 1
Br2R Br 0.7164(9) 0.2759(10) 0.7437(9) 0.038(4) Uiso 0.0299(11) 1 d . . P A 2
S2R S 0.55275(6) 0.61191(7) 1.02296(6) 0.02817(17) Uani 1 1 d . . . . .
O3R O 0.82527(18) 0.3831(2) 1.15219(18) 0.0375(5) Uani 1 1 d . . . . .
O4R O 0.69254(18) 0.10707(19) 1.09260(18) 0.0372(5) Uani 1 1 d . . . . .
N2R N 0.7910(2) 0.2091(2) 1.1440(2) 0.0282(5) Uani 1 1 d . . . . .
C23R C 0.7597(2) 0.3450(3) 1.1242(2) 0.0266(6) Uani 1 1 d . . . . .
C24R C 0.6282(2) 0.4336(3) 1.0605(2) 0.0252(5) Uani 1 1 d . . . . .
C25R C 0.5893(2) 0.3530(3) 1.0438(2) 0.0262(6) Uani 1 1 d . . . . .
C26R C 0.6929(3) 0.2072(3) 1.0951(2) 0.0274(6) Uani 1 1 d . . . . .
C27R C 0.9016(2) 0.0832(3) 1.2179(2) 0.0292(6) Uani 1 1 d . . . . .
H27R H 0.893296 0.001304 1.223209 0.035 Uiso 1 1 calc R U . . .
C28R C 1.0445(2) 0.0637(3) 1.1823(3) 0.0330(6) Uani 1 1 d . . . . .
H28A H 1.054963 0.151056 1.143668 0.040 Uiso 1 1 calc R U . . .
H28B H 1.088942 0.007296 1.132726 0.040 Uiso 1 1 calc R U . . .
C29R C 1.0773(2) -0.0178(3) 1.3238(3) 0.0364(7) Uani 1 1 d . . . . .
H29A H 1.110017 -0.119247 1.353352 0.044 Uiso 1 1 calc R U . . .
H29B H 1.135636 0.004644 1.352269 0.044 Uiso 1 1 calc R U . . .
C30R C 0.9301(2) 0.0571(3) 1.3502(3) 0.0369(7) Uani 1 1 d . . . . .
H30A H 0.894250 -0.003928 1.418380 0.044 Uiso 1 1 calc R U . . .
H30B H 0.906679 0.142464 1.361296 0.044 Uiso 1 1 calc R U . . .
S1R S 0.98290(6) 0.35785(6) 0.49278(6) 0.02499(16) Uani 1 1 d . . . . .
O1R O 0.70087(17) 0.52822(19) 0.37303(18) 0.0355(5) Uani 1 1 d . . . . .
O2R O 0.74631(17) 0.88086(18) 0.38914(17) 0.0339(4) Uani 1 1 d . . . . .
N1R N 0.6871(2) 0.7333(2) 0.3633(2) 0.0276(5) Uani 1 1 d . . . . .
C15R C 0.7457(2) 0.5918(3) 0.3916(2) 0.0254(6) Uani 1 1 d . . . . .
C16R C 0.8764(2) 0.5332(3) 0.4504(2) 0.0233(5) Uani 1 1 d . . . . .
C17R C 0.8891(2) 0.6362(3) 0.4554(2) 0.0232(5) Uani 1 1 d . . . . .
C18R C 0.7686(2) 0.7678(3) 0.3999(2) 0.0256(6) Uani 1 1 d . . . . .
C19R C 0.5689(2) 0.8382(3) 0.2864(3) 0.0332(6) Uani 1 1 d . . . . .
H19R H 0.552014 0.931117 0.279519 0.040 Uiso 1 1 calc R U . . .
C20R C 0.4398(3) 0.8249(3) 0.3147(3) 0.0408(7) Uani 1 1 d . . . . .
H20A H 0.375553 0.881382 0.359141 0.049 Uiso 1 1 calc R U . . .
H20B H 0.450569 0.727939 0.356606 0.049 Uiso 1 1 calc R U . . .
C21R C 0.4147(3) 0.8912(3) 0.1730(3) 0.0394(7) Uani 1 1 d . . . . .
H21A H 0.360499 0.992718 0.138480 0.047 Uiso 1 1 calc R U . . .
H21B H 0.381196 0.844890 0.145295 0.047 Uiso 1 1 calc R U . . .
C22R C 0.5646(3) 0.8480(4) 0.1541(3) 0.0448(8) Uani 1 1 d . . . . .
H22A H 0.614195 0.758416 0.146114 0.054 Uiso 1 1 calc R U . . .
H22B H 0.587410 0.921115 0.086722 0.054 Uiso 1 1 calc R U . . .
C1R C 0.7581(3) 0.6334(3) 0.7481(2) 0.0297(6) Uani 1 1 d . . . . .
H1R H 0.763946 0.709880 0.748552 0.036 Uiso 0.0299(11) 1 calc R U P A 2
C2R C 0.6421(2) 0.6573(3) 0.7020(2) 0.0277(6) Uani 1 1 d . . . . .
C3R C 0.5307(3) 0.7891(3) 0.6568(3) 0.0333(6) Uani 1 1 d . . . . .
H3R H 0.534410 0.868006 0.654090 0.040 Uiso 1 1 calc R U . . .
C4R C 0.4198(3) 0.8033(3) 0.6176(3) 0.0352(7) Uani 1 1 d . . . . .
H4R H 0.347076 0.891812 0.588076 0.042 Uiso 1 1 calc R U . . .
C5R C 0.4116(3) 0.6874(3) 0.6203(2) 0.0348(7) Uani 1 1 d . . . . .
H5R H 0.332993 0.698532 0.593831 0.042 Uiso 1 1 calc R U . . .
C6R C 0.5148(3) 0.5613(3) 0.6603(2) 0.0321(6) Uani 1 1 d . . . . .
H6R H 0.508074 0.485102 0.660247 0.039 Uiso 1 1 calc R U . . .
C7R C 0.6341(2) 0.5400(3) 0.7027(2) 0.0268(6) Uani 1 1 d . . . . .
C8R C 0.7410(3) 0.4105(3) 0.7456(2) 0.0293(6) Uani 1 1 d . . . . .
H8R H 0.735829 0.334011 0.744304 0.035 Uiso 0.9701(11) 1 calc R U P A 1
C9R C 0.8555(2) 0.3898(3) 0.7904(2) 0.0292(6) Uani 1 1 d . . . . .
C10R C 0.9657(3) 0.2570(3) 0.8321(3) 0.0353(7) Uani 1 1 d . . . . .
H10R H 0.960410 0.180661 0.830548 0.042 Uiso 1 1 calc R U . . .
C11R C 1.0782(3) 0.2374(3) 0.8739(3) 0.0405(7) Uani 1 1 d . . . . .
H11R H 1.151342 0.148960 0.898729 0.049 Uiso 1 1 calc R U . . .
C12R C 1.0855(3) 0.3494(3) 0.8802(3) 0.0414(7) Uani 1 1 d . . . . .
H12R H 1.162850 0.334601 0.912325 0.050 Uiso 1 1 calc R U . . .
C13R C 0.9836(3) 0.4777(3) 0.8410(3) 0.0368(7) Uani 1 1 d . . . . .
H13R H 0.991377 0.551353 0.845531 0.044 Uiso 1 1 calc R U . . .
C14R C 0.8651(2) 0.5040(3) 0.7932(2) 0.0290(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
Br1R C1R 1.905(3) . ?
Br2R C8R 1.768(10) . ?
S2R C24R 1.751(3) . ?
S2R C25R 1.753(2) 2_667 ?
O3R C23R 1.204(3) . ?
O4R C26R 1.212(3) . ?
N2R C23R 1.401(3) . ?
N2R C26R 1.386(3) . ?
N2R C27R 1.463(3) . ?
C23R C24R 1.496(3) . ?
C24R C25R 1.334(3) . ?
C25R C26R 1.494(4) . ?
C27R H27R 1.0000 . ?
C27R C28R 1.545(3) . ?
C27R C30R 1.544(4) . ?
C28R H28A 0.9900 . ?
C28R H28B 0.9900 . ?
C28R C29R 1.549(4) . ?
C29R H29A 0.9900 . ?
C29R H29B 0.9900 . ?
C29R C30R 1.546(4) . ?
C30R H30A 0.9900 . ?
C30R H30B 0.9900 . ?
S1R C16R 1.747(3) . ?
S1R C17R 1.750(2) 2_766 ?
O1R C15R 1.206(3) . ?
O2R C18R 1.200(3) . ?
N1R C15R 1.394(3) . ?
N1R C18R 1.389(3) . ?
N1R C19R 1.467(3) . ?
C15R C16R 1.500(3) . ?
C16R C17R 1.334(3) . ?
C17R C18R 1.497(3) . ?
C19R H19R 1.0000 . ?
C19R C20R 1.522(4) . ?
C19R C22R 1.542(4) . ?
C20R H20A 0.9900 . ?
C20R H20B 0.9900 . ?
C20R C21R 1.539(4) . ?
C21R H21A 0.9900 . ?
C21R H21B 0.9900 . ?
C21R C22R 1.551(4) . ?
C22R H22A 0.9900 . ?
C22R H22B 0.9900 . ?
C1R H1R 0.9500 . ?
C1R C2R 1.403(4) . ?
C1R C14R 1.394(4) . ?
C2R C3R 1.431(4) . ?
C2R C7R 1.442(3) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.358(4) . ?
C4R H4R 0.9500 . ?
C4R C5R 1.416(4) . ?
C5R H5R 0.9500 . ?
C5R C6R 1.350(4) . ?
C6R H6R 0.9500 . ?
C6R C7R 1.430(4) . ?
C7R C8R 1.392(4) . ?
C8R H8R 0.9500 . ?
C8R C9R 1.395(4) . ?
C9R C10R 1.430(4) . ?
C9R C14R 1.436(4) . ?
C10R H10R 0.9500 . ?
C10R C11R 1.361(4) . ?
C11R H11R 0.9500 . ?
C11R C12R 1.414(4) . ?
C12R H12R 0.9500 . ?
C12R C13R 1.358(4) . ?
C13R H13R 0.9500 . ?
C13R C14R 1.427(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24R S2R C25R 95.95(12) . 2_667 ?
C23R N2R C27R 126.4(2) . . ?
C26R N2R C23R 110.1(2) . . ?
C26R N2R C27R 123.1(2) . . ?
O3R C23R N2R 127.1(2) . . ?
O3R C23R C24R 126.7(2) . . ?
N2R C23R C24R 106.2(2) . . ?
C23R C24R S2R 120.03(18) . . ?
C25R C24R S2R 131.5(2) . . ?
C25R C24R C23R 108.4(2) . . ?
C24R C25R S2R 132.5(2) . 2_667 ?
C24R C25R C26R 108.6(2) . . ?
C26R C25R S2R 118.84(19) . 2_667 ?
O4R C26R N2R 126.6(2) . . ?
O4R C26R C25R 126.8(2) . . ?
N2R C26R C25R 106.6(2) . . ?
N2R C27R H27R 108.4 . . ?
N2R C27R C28R 120.6(2) . . ?
N2R C27R C30R 120.6(2) . . ?
C28R C27R H27R 108.4 . . ?
C30R C27R H27R 108.4 . . ?
C30R C27R C28R 88.66(19) . . ?
C27R C28R H28A 114.1 . . ?
C27R C28R H28B 114.1 . . ?
C27R C28R C29R 87.09(19) . . ?
H28A C28R H28B 111.3 . . ?
C29R C28R H28A 114.1 . . ?
C29R C28R H28B 114.1 . . ?
C28R C29R H29A 113.9 . . ?
C28R C29R H29B 113.9 . . ?
H29A C29R H29B 111.1 . . ?
C30R C29R C28R 88.43(19) . . ?
C30R C29R H29A 113.9 . . ?
C30R C29R H29B 113.9 . . ?
C27R C30R C29R 87.2(2) . . ?
C27R C30R H30A 114.1 . . ?
C27R C30R H30B 114.1 . . ?
C29R C30R H30A 114.1 . . ?
C29R C30R H30B 114.1 . . ?
H30A C30R H30B 111.3 . . ?
C16R S1R C17R 95.85(11) . 2_766 ?
C15R N1R C19R 126.4(2) . . ?
C18R N1R C15R 110.3(2) . . ?
C18R N1R C19R 122.4(2) . . ?
O1R C15R N1R 127.2(2) . . ?
O1R C15R C16R 126.5(2) . . ?
N1R C15R C16R 106.4(2) . . ?
C15R C16R S1R 119.89(18) . . ?
C17R C16R S1R 131.84(19) . . ?
C17R C16R C15R 108.2(2) . . ?
C16R C17R S1R 132.31(19) . 2_766 ?
C16R C17R C18R 108.8(2) . . ?
C18R C17R S1R 118.88(18) . 2_766 ?
O2R C18R N1R 126.7(2) . . ?
O2R C18R C17R 127.0(2) . . ?
N1R C18R C17R 106.3(2) . . ?
N1R C19R H19R 108.6 . . ?
N1R C19R C20R 121.9(2) . . ?
N1R C19R C22R 118.4(2) . . ?
C20R C19R H19R 108.6 . . ?
C20R C19R C22R 89.0(2) . . ?
C22R C19R H19R 108.6 . . ?
C19R C20R H20A 113.9 . . ?
C19R C20R H20B 113.9 . . ?
C19R C20R C21R 88.3(2) . . ?
H20A C20R H20B 111.1 . . ?
C21R C20R H20A 113.9 . . ?
C21R C20R H20B 113.9 . . ?
C20R C21R H21A 114.0 . . ?
C20R C21R H21B 114.0 . . ?
C20R C21R C22R 88.0(2) . . ?
H21A C21R H21B 111.2 . . ?
C22R C21R H21A 114.0 . . ?
C22R C21R H21B 114.0 . . ?
C19R C22R C21R 87.1(2) . . ?
C19R C22R H22A 114.1 . . ?
C19R C22R H22B 114.1 . . ?
C21R C22R H22A 114.1 . . ?
C21R C22R H22B 114.1 . . ?
H22A C22R H22B 111.3 . . ?
C2R C1R Br1R 117.9(2) . . ?
C2R C1R H1R 118.1 . . ?
C14R C1R Br1R 118.18(19) . . ?
C14R C1R H1R 118.1 . . ?
C14R C1R C2R 123.9(2) . . ?
C1R C2R C3R 124.5(2) . . ?
C1R C2R C7R 117.5(2) . . ?
C3R C2R C7R 118.0(2) . . ?
C2R C3R H3R 119.4 . . ?
C4R C3R C2R 121.2(3) . . ?
C4R C3R H3R 119.4 . . ?
C3R C4R H4R 119.7 . . ?
C3R C4R C5R 120.6(3) . . ?
C5R C4R H4R 119.7 . . ?
C4R C5R H5R 119.8 . . ?
C6R C5R C4R 120.4(2) . . ?
C6R C5R H5R 119.8 . . ?
C5R C6R H6R 119.2 . . ?
C5R C6R C7R 121.5(3) . . ?
C7R C6R H6R 119.2 . . ?
C6R C7R C2R 118.2(2) . . ?
C8R C7R C2R 119.4(2) . . ?
C8R C7R C6R 122.3(2) . . ?
C7R C8R Br2R 114.5(4) . . ?
C7R C8R H8R 119.0 . . ?
C7R C8R C9R 121.9(2) . . ?
C9R C8R Br2R 123.5(4) . . ?
C9R C8R H8R 119.0 . . ?
C8R C9R C10R 121.5(2) . . ?
C8R C9R C14R 119.9(2) . . ?
C10R C9R C14R 118.6(2) . . ?
C9R C10R H10R 119.3 . . ?
C11R C10R C9R 121.5(3) . . ?
C11R C10R H10R 119.3 . . ?
C10R C11R H11R 120.2 . . ?
C10R C11R C12R 119.6(3) . . ?
C12R C11R H11R 120.2 . . ?
C11R C12R H12R 119.5 . . ?
C13R C12R C11R 121.1(3) . . ?
C13R C12R H12R 119.5 . . ?
C12R C13R H13R 119.4 . . ?
C12R C13R C14R 121.3(3) . . ?
C14R C13R H13R 119.4 . . ?
C1R C14R C9R 117.4(2) . . ?
C1R C14R C13R 124.6(3) . . ?
C13R C14R C9R 117.9(2) . . ?

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
Br1R C1R C2R C3R 0.1(4) . . . . ?
Br1R C1R C2R C7R -178.66(17) . . . . ?
Br1R C1R C14R C9R 179.93(17) . . . . ?
Br1R C1R C14R C13R -0.6(4) . . . . ?
Br2R C8R C9R C10R 3.7(5) . . . . ?
Br2R C8R C9R C14R -177.4(4) . . . . ?
S2R C24R C25R S2R 0.2(4) . . . 2_667 ?
S2R C24R C25R C26R -179.55(19) . . . . ?
S2R C25R C26R O4R 2.5(4) 2_667 . . . ?
S2R C25R C26R N2R -178.57(17) 2_667 . . . ?
O3R C23R C24R S2R -1.7(4) . . . . ?
O3R C23R C24R C25R 178.8(3) . . . . ?
N2R C23R C24R S2R 178.49(17) . . . . ?
N2R C23R C24R C25R -1.0(3) . . . . ?
N2R C27R C28R C29R 147.2(2) . . . . ?
N2R C27R C30R C29R -147.3(2) . . . . ?
C23R N2R C26R O4R 177.0(3) . . . . ?
C23R N2R C26R C25R -1.9(3) . . . . ?
C23R N2R C27R C28R -60.5(3) . . . . ?
C23R N2R C27R C30R 48.0(4) . . . . ?
C23R C24R C25R S2R 179.6(2) . . . 2_667 ?
C23R C24R C25R C26R -0.1(3) . . . . ?
C24R C25R C26R O4R -177.7(3) . . . . ?
C24R C25R C26R N2R 1.2(3) . . . . ?
C25R S2R C24R C23R -179.5(2) 2_667 . . . ?
C25R S2R C24R C25R -0.2(3) 2_667 . . . ?
C26R N2R C23R O3R -178.0(3) . . . . ?
C26R N2R C23R C24R 1.8(3) . . . . ?
C26R N2R C27R C28R 127.2(3) . . . . ?
C26R N2R C27R C30R -124.3(3) . . . . ?
C27R N2R C23R O3R 8.9(4) . . . . ?
C27R N2R C23R C24R -171.3(2) . . . . ?
C27R N2R C26R O4R -9.6(4) . . . . ?
C27R N2R C26R C25R 171.5(2) . . . . ?
C27R C28R C29R C30R -21.9(2) . . . . ?
C28R C27R C30R C29R -22.0(2) . . . . ?
C28R C29R C30R C27R 21.9(2) . . . . ?
C30R C27R C28R C29R 21.9(2) . . . . ?
S1R C16R C17R S1R -0.5(4) . . . 2_766 ?
S1R C16R C17R C18R 176.98(19) . . . . ?
S1R C17R C18R O2R -2.3(4) 2_766 . . . ?
S1R C17R C18R N1R 177.85(17) 2_766 . . . ?
O1R C15R C16R S1R 2.9(4) . . . . ?
O1R C15R C16R C17R -179.4(2) . . . . ?
N1R C15R C16R S1R -177.18(17) . . . . ?
N1R C15R C16R C17R 0.5(3) . . . . ?
N1R C19R C20R C21R -144.2(2) . . . . ?
N1R C19R C22R C21R 146.9(2) . . . . ?
C15R N1R C18R O2R -179.6(2) . . . . ?
C15R N1R C18R C17R 0.3(3) . . . . ?
C15R N1R C19R C20R 54.9(4) . . . . ?
C15R N1R C19R C22R -53.3(4) . . . . ?
C15R C16R C17R S1R -177.75(19) . . . 2_766 ?
C15R C16R C17R C18R -0.3(3) . . . . ?
C16R C17R C18R O2R 179.9(2) . . . . ?
C16R C17R C18R N1R 0.0(3) . . . . ?
C17R S1R C16R C15R 177.37(19) 2_766 . . . ?
C17R S1R C16R C17R 0.3(3) 2_766 . . . ?
C18R N1R C15R O1R 179.4(2) . . . . ?
C18R N1R C15R C16R -0.5(3) . . . . ?
C18R N1R C19R C20R -136.7(3) . . . . ?
C18R N1R C19R C22R 115.1(3) . . . . ?
C19R N1R C15R O1R -11.0(4) . . . . ?
C19R N1R C15R C16R 169.1(2) . . . . ?
C19R N1R C18R O2R 10.4(4) . . . . ?
C19R N1R C18R C17R -169.7(2) . . . . ?
C19R C20R C21R C22R 20.8(2) . . . . ?
C20R C19R C22R C21R 20.7(2) . . . . ?
C20R C21R C22R C19R -20.5(2) . . . . ?
C22R C19R C20R C21R -20.9(2) . . . . ?
C1R C2R C3R C4R -177.6(3) . . . . ?
C1R C2R C7R C6R 177.8(2) . . . . ?
C1R C2R C7R C8R -1.5(4) . . . . ?
C2R C1R C14R C9R 0.8(4) . . . . ?
C2R C1R C14R C13R -179.7(3) . . . . ?
C2R C3R C4R C5R -0.1(4) . . . . ?
C2R C7R C8R Br2R 179.0(4) . . . . ?
C2R C7R C8R C9R 1.3(4) . . . . ?
C3R C2R C7R C6R -1.0(3) . . . . ?
C3R C2R C7R C8R 179.7(2) . . . . ?
C3R C4R C5R C6R -1.0(4) . . . . ?
C4R C5R C6R C7R 1.0(4) . . . . ?
C5R C6R C7R C2R 0.0(4) . . . . ?
C5R C6R C7R C8R 179.3(2) . . . . ?
C6R C7R C8R Br2R -0.3(5) . . . . ?
C6R C7R C8R C9R -178.0(2) . . . . ?
C7R C2R C3R C4R 1.1(4) . . . . ?
C7R C8R C9R C10R -178.8(2) . . . . ?
C7R C8R C9R C14R 0.1(4) . . . . ?
C8R C9R C10R C11R 178.9(3) . . . . ?
C8R C9R C14R C1R -1.1(4) . . . . ?
C8R C9R C14R C13R 179.4(2) . . . . ?
C9R C10R C11R C12R 2.0(4) . . . . ?
C10R C9R C14R C1R 177.8(2) . . . . ?
C10R C9R C14R C13R -1.7(4) . . . . ?
C10R C11R C12R C13R -2.3(4) . . . . ?
C11R C12R C13R C14R 0.6(4) . . . . ?
C12R C13R C14R C1R -178.1(3) . . . . ?
C12R C13R C14R C9R 1.4(4) . . . . ?
C14R C1R C2R C3R 179.2(2) . . . . ?
C14R C1R C2R C7R 0.5(4) . . . . ?
C14R C9R C10R C11R 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour diffusion from DCM/Hexane'
####################################################################### 
# 
# 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_22talb11_90c_dc49b_fzgrt_12d9h_0f
_database_code_depnum_ccdc_archive 'CCDC 2257543'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;        
0.7994(C16 H14 N2 O4 S2), 0.7994(C14 H9 Br), 0.2006(C30 H23 Br N2 O4 S2)
;
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4616(6)
_cell_length_b                   11.9174(6)
_cell_length_c                   11.9565(6)
_cell_angle_alpha                64.094(2)
_cell_angle_beta                 78.975(2)
_cell_angle_gamma                62.088(2)
_cell_volume                     1297.97(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.1120
1.00 1.00 -1.00 0.1420
0.00 -1.00 1.00 0.0660
-1.00 0.00 1.00 0.1350
1.00 0.00 -1.00 0.1590
1.00 1.00 1.00 0.0350
-1.00 -1.00 0.00 0.1010
1.00 1.00 0.00 0.1140
0.00 1.00 1.00 0.0940
-1.00 1.00 1.00 0.1100
-1.00 0.00 -1.00 0.0320
0.00 -1.00 0.00 0.0260
0.00 1.00 0.00 0.0450
1.00 0.00 0.00 0.1060
-1.00 -3.00 -1.00 0.0290
1.00 3.00 1.00 0.0380
-1.00 -2.00 -1.00 0.0290
3.00 -1.00 3.00 0.0290

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5353
_reflns_number_total             6432
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+3.9943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Br1R-C1R \\sim Br1P-C1P \\sim Br2R-C8R
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1P \\sim C6R: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 S1P, C6R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 1*[Sof(S1R)+Sof(O1R)+Sof(O2R)+Sof(N1R)+Sof(C15R)+Sof(C16R)+Sof(C17R)+
 Sof(C18R)+Sof(C19R)+Sof(H19R)+Sof(C20R)+Sof(H20C)+Sof(H20D)+Sof(C21R)+
 Sof(H21C)+Sof(H21D)+Sof(C22R)+Sof(H22C)+Sof(H22D)+Sof(C1R)+Sof(C2R)+Sof(C3R)+
 Sof(H3R)+Sof(C4R)+Sof(H4R)+Sof(C5R)+Sof(H5R)+Sof(C6R)+Sof(H6R)+Sof(C7R)+
 Sof(C8R)+Sof(C9R)+Sof(C10R)+Sof(H10R)+Sof(C11R)+Sof(H11R)+Sof(C12R)+Sof(H12R)+
 Sof(C13R)+Sof(H13R)+Sof(C14R)]+1*[Sof(Br1P)+Sof(S1P)+Sof(S3P)+Sof(O1P)+
 Sof(O2P)+Sof(O5P)+Sof(O6P)+Sof(N1P)+Sof(N3P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+
 Sof(H3P)+Sof(C4P)+Sof(H4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+Sof(H6P)+Sof(C7P)+
 Sof(C8P)+Sof(H8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(H11P)+Sof(C12P)+
 Sof(H12P)+Sof(C13P)+Sof(H13P)+Sof(C14P)+Sof(C15P)+Sof(C16P)+Sof(C17P)+
 Sof(C18P)+Sof(C19P)+Sof(H19P)+Sof(C20P)+Sof(H20A)+Sof(H20B)+Sof(C21P)+
 Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+Sof(H22B)+Sof(C31P)+Sof(C32P)+
 Sof(C33P)+Sof(C34P)+Sof(C35P)+Sof(H35P)+Sof(C36P)+Sof(H36A)+Sof(H36B)+
 Sof(C37P)+Sof(H37A)+Sof(H37B)+Sof(C38P)+Sof(H38A)+Sof(H38B)]=1 with esd of
 0.0001
 1*[Sof(Br1P)+Sof(S1P)+Sof(S3P)+Sof(O1P)+Sof(O2P)+Sof(O5P)+Sof(O6P)+Sof(N1P)+
 Sof(N3P)+Sof(C1P)+Sof(C2P)+Sof(C3P)+Sof(H3P)+Sof(C4P)+Sof(H4P)+Sof(C5P)+
 Sof(H5P)+Sof(C6P)+Sof(H6P)+Sof(C7P)+Sof(C8P)+Sof(H8P)+Sof(C9P)+Sof(C10P)+
 Sof(H10P)+Sof(C11P)+Sof(H11P)+Sof(C12P)+Sof(H12P)+Sof(C13P)+Sof(H13P)+
 Sof(C14P)+Sof(C15P)+Sof(C16P)+Sof(C17P)+Sof(C18P)+Sof(C19P)+Sof(H19P)+
 Sof(C20P)+Sof(H20A)+Sof(H20B)+Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+
 Sof(H22A)+Sof(H22B)+Sof(C31P)+Sof(C32P)+Sof(C33P)+Sof(C34P)+Sof(C35P)+
 Sof(H35P)+Sof(C36P)+Sof(H36A)+Sof(H36B)+Sof(C37P)+Sof(H37A)+Sof(H37B)+
 Sof(C38P)+Sof(H38A)+Sof(H38B)]+1*[Sof(Br1R)+Sof(H8R)]+1*[Sof(Br2R)+Sof(H1R)]=1
 with esd of 0.0001
 Sof(S1R)=Sof(O1R)=Sof(O2R)=Sof(N1R)=Sof(C15R)=Sof(C16R)=Sof(C17R)=Sof(C18R)=
 Sof(C19R)=Sof(H19R)=Sof(C20R)=Sof(H20C)=Sof(H20D)=Sof(C21R)=Sof(H21C)=
 Sof(H21D)=Sof(C22R)=Sof(H22C)=Sof(H22D)=Sof(C1R)=Sof(C2R)=Sof(C3R)=Sof(H3R)=
 Sof(C4R)=Sof(H4R)=Sof(C5R)=Sof(H5R)=Sof(C6R)=Sof(H6R)=Sof(C7R)=Sof(C8R)=
 Sof(C9R)=Sof(C10R)=Sof(H10R)=Sof(C11R)=Sof(H11R)=Sof(C12R)=Sof(H12R)=Sof(C13R)=
 Sof(H13R)=Sof(C14R)=FVAR(1)
 Sof(S1P)=Sof(S3P)=Sof(O1P)=Sof(O2P)=Sof(O5P)=Sof(O6P)=Sof(N1P)=Sof(N3P)=
 Sof(C15P)=Sof(C16P)=Sof(C17P)=Sof(C18P)=Sof(C19P)=Sof(H19P)=Sof(C20P)=
 Sof(H20A)=Sof(H20B)=Sof(C21P)=Sof(H21A)=Sof(H21B)=Sof(C22P)=Sof(H22A)=
 Sof(H22B)=Sof(C31P)=Sof(C32P)=Sof(C33P)=Sof(C34P)=Sof(C35P)=Sof(H35P)=
 Sof(C36P)=Sof(H36A)=Sof(H36B)=Sof(C37P)=Sof(H37A)=Sof(H37B)=Sof(C38P)=
 Sof(H38A)=Sof(H38B)=0.5*FVAR(3)
 Sof(Br1P)=Sof(C1P)=Sof(C2P)=Sof(C3P)=Sof(H3P)=Sof(C4P)=Sof(H4P)=Sof(C5P)=
 Sof(H5P)=Sof(C6P)=Sof(H6P)=Sof(C7P)=Sof(C8P)=Sof(H8P)=Sof(C9P)=Sof(C10P)=
 Sof(H10P)=Sof(C11P)=Sof(H11P)=Sof(C12P)=Sof(H12P)=Sof(C13P)=Sof(H13P)=
 Sof(C14P)=FVAR(2)
 Sof(Br1R)=Sof(H8R)=FVAR(3)
 Sof(Br2R)=Sof(H1R)=FVAR(4)
 Fixed Uiso: S1P(0.04) S3P(0.04) O1P(0.04) O2P(0.04) O5P(0.04) O6P(0.04)
 N1P(0.04) N3P(0.04) C1P(0.04) C2P(0.04) C3P(0.04) C4P(0.04) C5P(0.04)
 C6P(0.04) C7P(0.04) C8P(0.04) C9P(0.04) C10P(0.04) C11P(0.04) C12P(0.04)
 C13P(0.04) C14P(0.04) C15P(0.04) C16P(0.04) C17P(0.04) C18P(0.04) C19P(0.04)
 C20P(0.04) C21P(0.04) C22P(0.04) C31P(0.04) C32P(0.04) C33P(0.04) C34P(0.04)
 C35P(0.04) H35P(0.04) C36P(0.04) H36A(0.04) H36B(0.04) C37P(0.04) H37A(0.04)
 H37B(0.04) C38P(0.04) H38A(0.04) H38B(0.04)
6.a Free rotating group:
 Br1P(S1P,S3P,O1P,O2P,O5P,O6P,N1P,N3P,C1P,C2P,C3P,C4P,C5P,C6P,C7P,C8P,C9P,C10P,
 C11P,C12P,C13P,C14P,C15P,C16P,C17P,C18P,C19P,C20P,C21P,C22P,C31P,C32P,C33P,
 C34P,C35P,H35P,C36P,H36A,H36B,C37P,H37A,H37B,C38P,H38A,H38B)
6.b Ternary CH refined with riding coordinates:
 C8P(H8P), C19P(H19P), C27R(H27R), C19R(H19R)
6.c Secondary CH2 refined with riding coordinates:
 C20P(H20A,H20B), C21P(H21A,H21B), C22P(H22A,H22B), C28R(H28A,H28B), C29R(H29A,
 H29B), C30R(H30A,H30B), C20R(H20C,H20D), C21R(H21C,H21D), C22R(H22C,H22D)
6.d Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C10P(H10P), C11P(H11P), C12P(H12P),
 C13P(H13P), C1R(H1R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C8R(H8R),
 C10R(H10R), C11R(H11R), C12R(H12R), C13R(H13R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1R Br 0.76672(7) 0.78576(7) 0.75369(9) 0.0557(3) Uani 0.770(2) 1 d . . P A 3
Br2R Br 0.717(3) 0.280(3) 0.743(3) 0.092(10) Uani 0.030(2) 1 d . . P B 4
Br1P Br 0.8093(2) 0.8001(2) 0.6661(2) 0.0340(6) Uani 0.2006(15) 1 d G . P C -2
S1P S 0.9830(13) 0.3520(11) 0.4974(13) 0.040 Uiso 0.1003(7) 1 d G U P C -2
S3P S 1.0151(7) 0.6391(8) 0.5089(8) 0.040 Uiso 0.1003(7) 1 d G U P C -2
O1P O 0.7004(16) 0.5221(14) 0.3771(12) 0.040 Uiso 0.1003(7) 1 d G U P C -2
O2P O 0.7538(11) 0.8751(8) 0.3833(3) 0.040 Uiso 0.1003(7) 1 d G U P C -2
O5P O 1.3011(4) 0.4753(11) 0.6202(17) 0.040 Uiso 0.1003(7) 1 d G U P C -2
O6P O 1.2570(13) 0.1191(11) 0.608(2) 0.040 Uiso 0.1003(7) 1 d G U P C -2
N1P N 0.6933(13) 0.7269(11) 0.3619(7) 0.040 Uiso 0.1003(7) 1 d G U P C -2
N3P N 1.3134(8) 0.2706(11) 0.6323(19) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C1P C 0.7977(4) 0.6527(3) 0.6452(4) 0.040 Uiso 0.2006(15) 1 d G U P C -2
C2P C 0.6548(5) 0.6799(6) 0.6409(7) 0.040 Uiso 0.2006(15) 1 d G U P C -2
C3P C 0.5589(4) 0.7832(7) 0.6527(8) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H3P H 0.572256 0.850641 0.663661 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C4P C 0.4402(5) 0.7956(10) 0.6495(12) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H4P H 0.365070 0.879381 0.643990 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C5P C 0.4234(8) 0.6685(12) 0.6548(14) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H5P H 0.336972 0.674819 0.659559 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C6P C 0.5143(9) 0.5665(11) 0.6531(12) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H6P H 0.503286 0.490940 0.656281 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C7P C 0.6561(8) 0.5625(7) 0.6452(9) 0.040 Uiso 0.2006(15) 1 d G U P C -2
C8P C 0.7852(10) 0.4449(7) 0.6418(9) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H8P H 0.776028 0.363457 0.646651 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C9P C 0.8646(8) 0.4142(4) 0.7221(9) 0.040 Uiso 0.2006(15) 1 d G U P C -2
C10P C 0.9574(11) 0.2644(3) 0.8140(12) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H10P H 0.951033 0.188349 0.812582 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C11P C 1.0561(12) 0.2322(2) 0.9043(13) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H11P H 1.109165 0.138868 0.956612 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C12P C 1.0689(10) 0.3421(4) 0.9104(11) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H12P H 1.128089 0.325407 0.967693 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C13P C 0.9831(7) 0.4881(3) 0.8207(7) 0.040 Uiso 0.2006(15) 1 d G U P C -2
H13P H 0.991788 0.562910 0.822200 0.048 Uiso 0.2006(15) 1 calc R U P C -2
C14P C 0.8865(6) 0.5209(2) 0.7308(6) 0.040 Uiso 0.2006(15) 1 d G U P C -2
C15P C 0.7401(13) 0.5788(11) 0.4151(9) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C16P C 0.8311(10) 0.5190(8) 0.5186(9) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C17P C 0.8532(8) 0.6387(7) 0.5176(6) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C18P C 0.7676(10) 0.7548(9) 0.4195(4) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C19P C 0.5770(16) 0.8334(13) 0.2808(9) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H19P H 0.561834 0.927273 0.270138 0.048 Uiso 0.1003(7) 1 calc R U P C -2
C20P C 0.4469(15) 0.8206(14) 0.3117(13) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H20A H 0.383362 0.879125 0.355048 0.048 Uiso 0.1003(7) 1 calc R U P C -2
H20B H 0.457830 0.723941 0.355190 0.048 Uiso 0.1003(7) 1 calc R U P C -2
C21P C 0.419(2) 0.8844(17) 0.1691(14) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H21A H 0.367712 0.986348 0.132618 0.048 Uiso 0.1003(7) 1 calc R U P C -2
H21B H 0.382778 0.838558 0.143388 0.048 Uiso 0.1003(7) 1 calc R U P C -2
C22P C 0.574(2) 0.8333(17) 0.1526(10) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H22A H 0.620942 0.740362 0.150350 0.048 Uiso 0.1003(7) 1 calc R U P C -2
H22B H 0.599518 0.901334 0.083012 0.048 Uiso 0.1003(7) 1 calc R U P C -2
C31P C 1.2544(6) 0.4102(11) 0.6030(16) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C32P C 1.1250(8) 0.4698(10) 0.5463(13) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C33P C 1.1113(10) 0.3648(10) 0.5423(14) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C34P C 1.2316(11) 0.2344(11) 0.5967(18) 0.040 Uiso 0.1003(7) 1 d G U P C -2
C35P C 1.4319(8) 0.1681(12) 0.707(2) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H35P H 1.449620 0.074923 0.713781 0.040 Uiso 0.1003(7) 1 d G U P C -2
C36P C 1.5593(7) 0.1830(15) 0.679(3) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H36A H 1.546612 0.280231 0.637091 0.040 Uiso 0.1003(7) 1 d G U P C -2
H36B H 1.622761 0.127971 0.632991 0.040 Uiso 0.1003(7) 1 d G U P C -2
C37P C 1.5908(8) 0.1176(14) 0.816(3) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H37A H 1.646480 0.016531 0.849761 0.040 Uiso 0.1003(7) 1 d G U P C -2
H37B H 1.624941 0.164961 0.842011 0.040 Uiso 0.1003(7) 1 d G U P C -2
C38P C 1.4373(9) 0.1598(10) 0.839(2) 0.040 Uiso 0.1003(7) 1 d G U P C -2
H38A H 1.387341 0.249473 0.846910 0.040 Uiso 0.1003(7) 1 d G U P C -2
H38B H 1.416559 0.086423 0.906990 0.040 Uiso 0.1003(7) 1 d G U P C -2
S2R S 0.55373(11) 0.61129(11) 1.02295(10) 0.0379(3) Uani 1 1 d . . . . .
O3R O 0.8279(3) 0.3823(4) 1.1515(3) 0.0457(7) Uani 1 1 d . . . . .
O4R O 0.6920(3) 0.1074(3) 1.0924(3) 0.0443(7) Uani 1 1 d . . . . .
N2R N 0.7923(3) 0.2087(4) 1.1434(3) 0.0367(7) Uani 1 1 d . . . . .
C23R C 0.7622(4) 0.3430(4) 1.1233(4) 0.0349(8) Uani 1 1 d . . . . .
C24R C 0.6287(4) 0.4337(4) 1.0593(4) 0.0322(8) Uani 1 1 d . . . . .
C25R C 0.5895(4) 0.3528(4) 1.0430(4) 0.0325(8) Uani 1 1 d . . . . .
C26R C 0.6933(4) 0.2067(4) 1.0948(4) 0.0350(8) Uani 1 1 d . . . . .
C27R C 0.9027(4) 0.0834(4) 1.2172(4) 0.0374(9) Uani 1 1 d . . . . .
H27R H 0.893438 0.001784 1.222618 0.045 Uiso 1 1 calc R U . . .
C28R C 1.0464(4) 0.0601(5) 1.1843(4) 0.0419(10) Uani 1 1 d . . . . .
H28A H 1.090171 0.002781 1.135210 0.050 Uiso 1 1 calc R U . . .
H28B H 1.058508 0.146172 1.146423 0.050 Uiso 1 1 calc R U . . .
C29R C 1.0787(4) -0.0199(5) 1.3236(5) 0.0432(10) Uani 1 1 d . . . . .
H29A H 1.138481 0.001025 1.352808 0.052 Uiso 1 1 calc R U . . .
H29B H 1.109960 -0.121108 1.353049 0.052 Uiso 1 1 calc R U . . .
C30R C 0.9311(4) 0.0583(5) 1.3485(4) 0.0416(10) Uani 1 1 d . . . . .
H30A H 0.893966 -0.000805 1.415829 0.050 Uiso 1 1 calc R U . . .
H30B H 0.909103 0.143773 1.359353 0.050 Uiso 1 1 calc R U . . .
S1R S 0.98103(13) 0.36392(15) 0.49032(17) 0.0378(4) Uani 0.7994(15) 1 d . . P D
1
O1R O 0.6977(4) 0.5332(4) 0.3716(5) 0.0398(9) Uani 0.7994(15) 1 d . . P D 1
O2R O 0.7489(4) 0.8821(4) 0.3903(4) 0.0386(8) Uani 0.7994(15) 1 d . . P D 1
N1R N 0.6894(4) 0.7351(4) 0.3628(4) 0.0303(8) Uani 0.7994(15) 1 d . . P D 1
C15R C 0.7434(4) 0.5940(5) 0.3927(5) 0.0292(9) Uani 0.7994(15) 1 d . . P D 1
C16R C 0.8760(5) 0.5313(5) 0.4534(5) 0.0349(10) Uani 0.7994(15) 1 d . . P D 1
C17R C 0.8894(5) 0.6345(5) 0.4601(5) 0.0358(11) Uani 0.7994(15) 1 d . . P D 1
C18R C 0.7685(4) 0.7688(5) 0.4032(4) 0.0270(9) Uani 0.7994(15) 1 d . . P D 1
C19R C 0.5730(5) 0.8413(6) 0.2837(6) 0.0392(12) Uani 0.7994(15) 1 d . . P D 1
H19R H 0.558811 0.933942 0.275613 0.047 Uiso 0.7994(15) 1 calc R U P D 1
C20R C 0.4418(5) 0.8334(8) 0.3116(7) 0.0517(16) Uani 0.7994(15) 1 d . . P D 1
H20C H 0.378702 0.893401 0.353779 0.062 Uiso 0.7994(15) 1 calc R U P D 1
H20D H 0.449886 0.737700 0.355343 0.062 Uiso 0.7994(15) 1 calc R U P D 1
C21R C 0.4170(6) 0.8954(8) 0.1709(7) 0.0501(16) Uani 0.7994(15) 1 d . . P D 1
H21C H 0.363713 0.997204 0.134433 0.060 Uiso 0.7994(15) 1 calc R U P D 1
H21D H 0.382190 0.848524 0.144632 0.060 Uiso 0.7994(15) 1 calc R U P D 1
C22R C 0.5671(7) 0.8489(9) 0.1539(7) 0.0576(18) Uani 0.7994(15) 1 d . . P D 1
H22C H 0.615457 0.758289 0.146968 0.069 Uiso 0.7994(15) 1 calc R U P D 1
H22D H 0.591154 0.919975 0.086486 0.069 Uiso 0.7994(15) 1 calc R U P D 1
C1R C 0.7559(5) 0.6328(5) 0.7508(5) 0.0344(10) Uani 0.7994(15) 1 d . . P D 1
H1R H 0.759755 0.708837 0.754725 0.041 Uiso 0.030(2) 1 calc R U P B 1
C2R C 0.6413(5) 0.6565(5) 0.7018(5) 0.0306(9) Uani 0.7994(15) 1 d . . P D 1
C3R C 0.5276(4) 0.7892(5) 0.6566(5) 0.0327(10) Uani 0.7994(15) 1 d . . P D 1
H3R H 0.530795 0.868761 0.653414 0.039 Uiso 0.7994(15) 1 calc R U P D 1
C4R C 0.4157(5) 0.8020(5) 0.6184(5) 0.0331(10) Uani 0.7994(15) 1 d . . P D 1
H4R H 0.341434 0.889960 0.591270 0.040 Uiso 0.7994(15) 1 calc R U P D 1
C5R C 0.4077(5) 0.6889(6) 0.6181(4) 0.0322(10) Uani 0.7994(15) 1 d . . P D 1
H5R H 0.328988 0.699926 0.590777 0.039 Uiso 0.7994(15) 1 calc R U P D 1
C6R C 0.5164(6) 0.5595(7) 0.6584(6) 0.0380(11) Uani 0.7994(15) 1 d . . P D 1
H6R H 0.511718 0.482990 0.656083 0.046 Uiso 0.7994(15) 1 calc R U P D 1
C7R C 0.6327(5) 0.5399(5) 0.7023(5) 0.0331(10) Uani 0.7994(15) 1 d . . P D 1
C8R C 0.7406(5) 0.4100(5) 0.7473(5) 0.0356(10) Uani 0.7994(15) 1 d . . P D 1
H8R H 0.734545 0.332796 0.748103 0.043 Uiso 0.770(2) 1 calc R U P A 1
C9R C 0.8565(5) 0.3886(5) 0.7909(5) 0.0351(10) Uani 0.7994(15) 1 d . . P D 1
C10R C 0.9668(6) 0.2575(6) 0.8319(6) 0.0432(13) Uani 0.7994(15) 1 d . . P D 1
H10R H 0.961885 0.180808 0.830353 0.052 Uiso 0.7994(15) 1 calc R U P D 1
C11R C 1.0779(6) 0.2386(6) 0.8729(5) 0.0442(14) Uani 0.7994(15) 1 d . . P D 1
H11R H 1.151757 0.150252 0.897857 0.053 Uiso 0.7994(15) 1 calc R U P D 1
C12R C 1.0843(6) 0.3505(7) 0.8788(5) 0.0457(14) Uani 0.7994(15) 1 d . . P D 1
H12R H 1.163353 0.336740 0.908101 0.055 Uiso 0.7994(15) 1 calc R U P D 1
C13R C 0.9812(6) 0.4772(7) 0.8439(5) 0.0421(12) Uani 0.7994(15) 1 d . . P D 1
H13R H 0.987295 0.549545 0.853085 0.050 Uiso 0.7994(15) 1 calc R U P D 1
C14R C 0.8651(5) 0.5038(5) 0.7942(5) 0.0338(10) Uani 0.7994(15) 1 d . . P D 1


_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
Br1P C1P 1.9434 . ?
S1P C16P 2.0215 . ?
S1P C33P 1.7499 . ?
S3P C17P 1.8402 . ?
S3P C32P 1.7045 . ?
O1P C15P 1.2271 . ?
O2P C18P 1.2408 . ?
O5P C31P 1.2253 . ?
O6P C34P 1.2121 . ?
N1P C15P 1.4390 . ?
N1P C18P 1.4151 . ?
N1P C19P 1.4705 . ?
N3P C31P 1.3690 . ?
N3P C34P 1.3922 . ?
N3P C35P 1.4444 . ?
C1P C2P 1.5204 . ?
C1P C14P 1.4312 . ?
C1P C17P 1.5857 . ?
C2P C3P 1.2517 . ?
C2P C7P 1.3709 . ?
C3P H3P 0.9500 . ?
C3P C4P 1.3036 . ?
C4P H4P 0.9500 . ?
C4P C5P 1.5877 . ?
C5P H5P 0.9500 . ?
C5P C6P 1.1792 . ?
C6P H6P 0.9500 . ?
C6P C7P 1.5899 . ?
C7P C8P 1.4967 . ?
C8P H8P 1.0000 . ?
C8P C9P 1.2642 . ?
C8P C16P 1.4934 . ?
C9P C10P 1.5751 . ?
C9P C14P 1.4552 . ?
C10P H10P 0.9500 . ?
C10P C11P 1.5138 . ?
C11P H11P 0.9500 . ?
C11P C12P 1.4173 . ?
C12P H12P 0.9500 . ?
C12P C13P 1.5210 . ?
C13P H13P 0.9500 . ?
C13P C14P 1.4891 . ?
C15P C16P 1.4681 . ?
C16P C17P 1.5554 . ?
C17P C18P 1.4155 . ?
C19P H19P 1.0000 . ?
C19P C20P 1.5287 . ?
C19P C22P 1.5403 . ?
C20P H20A 0.9900 . ?
C20P H20B 0.9900 . ?
C20P C21P 1.5598 . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C21P C22P 1.5796 . ?
C22P H22A 0.9900 . ?
C22P H22B 0.9900 . ?
C31P C32P 1.4626 . ?
C32P C33P 1.3524 . ?
C33P C34P 1.4809 . ?
C35P H35P 0.9968 . ?
C35P C36P 1.5107 . ?
C35P C38P 1.5551 . ?
C36P H36A 0.9890 . ?
C36P H36B 0.9855 . ?
C36P C37P 1.5138 . ?
C37P H37A 0.9871 . ?
C37P H37B 0.9852 . ?
C37P C38P 1.5902 . ?
C38P H38A 0.9855 . ?
C38P H38B 0.9904 . ?
S2R C24R 1.744(4) . ?
S2R C25R 1.744(4) 2_667 ?
O3R C23R 1.209(5) . ?
O4R C26R 1.204(5) . ?
N2R C23R 1.386(5) . ?
N2R C26R 1.384(5) . ?
N2R C27R 1.455(5) . ?
C23R C24R 1.507(6) . ?
C24R C25R 1.332(5) . ?
C25R C26R 1.494(6) . ?
C27R H27R 1.0000 . ?
C27R C28R 1.537(6) . ?
C27R C30R 1.535(6) . ?
C28R H28A 0.9900 . ?
C28R H28B 0.9900 . ?
C28R C29R 1.529(7) . ?
C29R H29A 0.9900 . ?
C29R H29B 0.9900 . ?
C29R C30R 1.547(6) . ?
C30R H30A 0.9900 . ?
C30R H30B 0.9900 . ?
S1R C16R 1.676(5) . ?
S1R C17R 1.712(5) 2_766 ?
O1R C15R 1.196(6) . ?
O2R C18R 1.203(6) . ?
N1R C15R 1.387(6) . ?
N1R C18R 1.375(6) . ?
N1R C19R 1.461(6) . ?
C15R C16R 1.509(6) . ?
C16R C17R 1.345(7) . ?
C17R C18R 1.509(7) . ?
C19R H19R 1.0000 . ?
C19R C20R 1.515(8) . ?
C19R C22R 1.527(8) . ?
C20R H20C 0.9900 . ?
C20R H20D 0.9900 . ?
C20R C21R 1.536(8) . ?
C21R H21C 0.9900 . ?
C21R H21D 0.9900 . ?
C21R C22R 1.543(8) . ?
C22R H22C 0.9900 . ?
C22R H22D 0.9900 . ?
C1R H1R 0.9500 . ?
C1R C2R 1.397(7) . ?
C1R C14R 1.396(7) . ?
C2R C3R 1.444(6) . ?
C2R C7R 1.435(6) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.362(7) . ?
C4R H4R 0.9500 . ?
C4R C5R 1.394(7) . ?
C5R H5R 0.9500 . ?
C5R C6R 1.394(8) . ?
C6R H6R 0.9500 . ?
C6R C7R 1.406(7) . ?
C7R C8R 1.396(7) . ?
C8R H8R 0.9500 . ?
C8R C9R 1.391(7) . ?
C9R C10R 1.414(7) . ?
C9R C14R 1.439(7) . ?
C10R H10R 0.9500 . ?
C10R C11R 1.336(9) . ?
C11R H11R 0.9500 . ?
C11R C12R 1.401(10) . ?
C12R H12R 0.9500 . ?
C12R C13R 1.348(9) . ?
C13R H13R 0.9500 . ?
C13R C14R 1.403(7) . ?

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
C33P S1P C16P 98.1 . . ?
C32P S3P C17P 104.0 . . ?
C15P N1P C19P 128.4 . . ?
C18P N1P C15P 106.4 . . ?
C18P N1P C19P 124.4 . . ?
C31P N3P C34P 110.0 . . ?
C31P N3P C35P 127.1 . . ?
C34P N3P C35P 122.2 . . ?
C2P C1P Br1P 111.2 . . ?
C2P C1P C17P 102.8 . . ?
C14P C1P Br1P 109.8 . . ?
C14P C1P C2P 118.0 . . ?
C14P C1P C17P 100.1 . . ?
C17P C1P Br1P 114.4 . . ?
C3P C2P C1P 123.2 . . ?
C3P C2P C7P 128.6 . . ?
C7P C2P C1P 107.2 . . ?
C2P C3P H3P 120.9 . . ?
C2P C3P C4P 118.2 . . ?
C4P C3P H3P 120.9 . . ?
C3P C4P H4P 120.5 . . ?
C3P C4P C5P 118.9 . . ?
C5P C4P H4P 120.5 . . ?
C4P C5P H5P 118.8 . . ?
C6P C5P C4P 122.4 . . ?
C6P C5P H5P 118.8 . . ?
C5P C6P H6P 121.9 . . ?
C5P C6P C7P 116.3 . . ?
C7P C6P H6P 121.9 . . ?
C2P C7P C6P 114.6 . . ?
C2P C7P C8P 119.5 . . ?
C8P C7P C6P 125.9 . . ?
C7P C8P H8P 113.6 . . ?
C9P C8P C7P 110.2 . . ?
C9P C8P H8P 113.6 . . ?
C9P C8P C16P 106.2 . . ?
C16P C8P C7P 98.5 . . ?
C16P C8P H8P 113.6 . . ?
C8P C9P C10P 126.9 . . ?
C8P C9P C14P 120.8 . . ?
C14P C9P C10P 112.1 . . ?
C9P C10P H10P 117.5 . . ?
C11P C10P C9P 125.1 . . ?
C11P C10P H10P 117.5 . . ?
C10P C11P H11P 120.2 . . ?
C12P C11P C10P 119.6 . . ?
C12P C11P H11P 120.2 . . ?
C11P C12P H12P 121.6 . . ?
C11P C12P C13P 116.8 . . ?
C13P C12P H12P 121.6 . . ?
C12P C13P H13P 118.0 . . ?
C14P C13P C12P 124.0 . . ?
C14P C13P H13P 118.0 . . ?
C1P C14P C9P 108.1 . . ?
C1P C14P C13P 129.5 . . ?
C9P C14P C13P 122.4 . . ?
O1P C15P N1P 121.6 . . ?
O1P C15P C16P 129.9 . . ?
N1P C15P C16P 108.4 . . ?
C8P C16P S1P 98.2 . . ?
C8P C16P C17P 112.1 . . ?
C15P C16P S1P 104.2 . . ?
C15P C16P C8P 113.7 . . ?
C15P C16P C17P 107.3 . . ?
C17P C16P S1P 121.3 . . ?
C1P C17P S3P 102.8 . . ?
C16P C17P S3P 125.0 . . ?
C16P C17P C1P 106.0 . . ?
C18P C17P S3P 111.5 . . ?
C18P C17P C1P 108.9 . . ?
C18P C17P C16P 102.0 . . ?
O2P C18P N1P 119.6 . . ?
O2P C18P C17P 125.0 . . ?
N1P C18P C17P 115.4 . . ?
N1P C19P H19P 109.6 . . ?
N1P C19P C20P 119.2 . . ?
N1P C19P C22P 118.0 . . ?
C20P C19P H19P 109.6 . . ?
C20P C19P C22P 89.2 . . ?
C22P C19P H19P 109.6 . . ?
C19P C20P H20A 114.0 . . ?
C19P C20P H20B 114.0 . . ?
C19P C20P C21P 87.9 . . ?
H20A C20P H20B 111.2 . . ?
C21P C20P H20A 114.0 . . ?
C21P C20P H20B 114.0 . . ?
C20P C21P H21A 114.2 . . ?
C20P C21P H21B 114.2 . . ?
C20P C21P C22P 86.7 . . ?
H21A C21P H21B 111.4 . . ?
C22P C21P H21A 114.2 . . ?
C22P C21P H21B 114.2 . . ?
C19P C22P C21P 86.8 . . ?
C19P C22P H22A 114.2 . . ?
C19P C22P H22B 114.2 . . ?
C21P C22P H22A 114.2 . . ?
C21P C22P H22B 114.2 . . ?
H22A C22P H22B 111.3 . . ?
O5P C31P N3P 126.4 . . ?
O5P C31P C32P 125.3 . . ?
N3P C31P C32P 108.3 . . ?
C31P C32P S3P 122.5 . . ?
C33P C32P S3P 130.2 . . ?
C33P C32P C31P 107.1 . . ?
C32P C33P S1P 134.1 . . ?
C32P C33P C34P 108.9 . . ?
C34P C33P S1P 116.9 . . ?
O6P C34P N3P 125.9 . . ?
O6P C34P C33P 128.4 . . ?
N3P C34P C33P 105.7 . . ?
N3P C35P H35P 108.9 . . ?
N3P C35P C36P 122.0 . . ?
N3P C35P C38P 117.9 . . ?
C36P C35P H35P 109.0 . . ?
C36P C35P C38P 88.6 . . ?
C38P C35P H35P 108.6 . . ?
C35P C36P H36A 113.8 . . ?
C35P C36P H36B 113.6 . . ?
C35P C36P C37P 90.3 . . ?
H36A C36P H36B 110.6 . . ?
C37P C36P H36A 113.8 . . ?
C37P C36P H36B 113.6 . . ?
C36P C37P H37A 114.3 . . ?
C36P C37P H37B 113.9 . . ?
C36P C37P C38P 87.2 . . ?
H37A C37P H37B 111.4 . . ?
C38P C37P H37A 113.9 . . ?
C38P C37P H37B 114.2 . . ?
C35P C38P C37P 86.0 . . ?
C35P C38P H38A 114.2 . . ?
C35P C38P H38B 114.5 . . ?
C37P C38P H38A 114.2 . . ?
C37P C38P H38B 114.4 . . ?
H38A C38P H38B 111.5 . . ?
C24R S2R C25R 95.97(19) . 2_667 ?
C23R N2R C27R 126.3(3) . . ?
C26R N2R C23R 110.4(3) . . ?
C26R N2R C27R 123.0(4) . . ?
O3R C23R N2R 127.8(4) . . ?
O3R C23R C24R 125.7(4) . . ?
N2R C23R C24R 106.5(3) . . ?
C23R C24R S2R 120.3(3) . . ?
C25R C24R S2R 132.0(3) . . ?
C25R C24R C23R 107.7(4) . . ?
C24R C25R S2R 132.0(3) . 2_667 ?
C24R C25R C26R 108.8(3) . . ?
C26R C25R S2R 119.1(3) . 2_667 ?
O4R C26R N2R 126.9(4) . . ?
O4R C26R C25R 126.6(4) . . ?
N2R C26R C25R 106.5(3) . . ?
N2R C27R H27R 108.2 . . ?
N2R C27R C28R 121.5(4) . . ?
N2R C27R C30R 120.5(4) . . ?
C28R C27R H27R 108.2 . . ?
C30R C27R H27R 108.2 . . ?
C30R C27R C28R 88.5(3) . . ?
C27R C28R H28A 114.1 . . ?
C27R C28R H28B 114.1 . . ?
H28A C28R H28B 111.3 . . ?
C29R C28R C27R 87.5(3) . . ?
C29R C28R H28A 114.1 . . ?
C29R C28R H28B 114.1 . . ?
C28R C29R H29A 113.9 . . ?
C28R C29R H29B 113.9 . . ?
C28R C29R C30R 88.4(3) . . ?
H29A C29R H29B 111.1 . . ?
C30R C29R H29A 113.9 . . ?
C30R C29R H29B 113.9 . . ?
C27R C30R C29R 86.9(3) . . ?
C27R C30R H30A 114.2 . . ?
C27R C30R H30B 114.2 . . ?
C29R C30R H30A 114.2 . . ?
C29R C30R H30B 114.2 . . ?
H30A C30R H30B 111.3 . . ?
C16R S1R C17R 97.7(2) . 2_766 ?
C15R N1R C19R 125.8(4) . . ?
C18R N1R C15R 111.9(4) . . ?
C18R N1R C19R 121.8(4) . . ?
O1R C15R N1R 127.7(4) . . ?
O1R C15R C16R 126.1(4) . . ?
N1R C15R C16R 106.2(4) . . ?
C15R C16R S1R 121.4(4) . . ?
C17R C16R S1R 131.2(4) . . ?
C17R C16R C15R 107.2(4) . . ?
C16R C17R S1R 131.1(4) . 2_766 ?
C16R C17R C18R 109.2(4) . . ?
C18R C17R S1R 119.5(4) . 2_766 ?
O2R C18R N1R 127.4(4) . . ?
O2R C18R C17R 127.0(4) . . ?
N1R C18R C17R 105.4(4) . . ?
N1R C19R H19R 108.5 . . ?
N1R C19R C20R 121.3(5) . . ?
N1R C19R C22R 119.2(5) . . ?
C20R C19R H19R 108.5 . . ?
C20R C19R C22R 89.2(4) . . ?
C22R C19R H19R 108.5 . . ?
C19R C20R H20C 113.9 . . ?
C19R C20R H20D 113.9 . . ?
C19R C20R C21R 88.3(5) . . ?
H20C C20R H20D 111.1 . . ?
C21R C20R H20C 113.9 . . ?
C21R C20R H20D 113.9 . . ?
C20R C21R H21C 114.0 . . ?
C20R C21R H21D 114.0 . . ?
C20R C21R C22R 87.9(4) . . ?
H21C C21R H21D 111.2 . . ?
C22R C21R H21C 114.0 . . ?
C22R C21R H21D 114.0 . . ?
C19R C22R C21R 87.6(4) . . ?
C19R C22R H22C 114.1 . . ?
C19R C22R H22D 114.1 . . ?
C21R C22R H22C 114.1 . . ?
C21R C22R H22D 114.1 . . ?
H22C C22R H22D 111.2 . . ?
C2R C1R H1R 118.1 . . ?
C14R C1R H1R 118.1 . . ?
C14R C1R C2R 123.8(5) . . ?
C1R C2R C3R 124.4(4) . . ?
C1R C2R C7R 118.0(4) . . ?
C7R C2R C3R 117.5(4) . . ?
C2R C3R H3R 119.5 . . ?
C4R C3R C2R 120.9(4) . . ?
C4R C3R H3R 119.5 . . ?
C3R C4R H4R 119.2 . . ?
C3R C4R C5R 121.6(4) . . ?
C5R C4R H4R 119.2 . . ?
C4R C5R H5R 120.3 . . ?
C4R C5R C6R 119.3(4) . . ?
C6R C5R H5R 120.3 . . ?
C5R C6R H6R 119.3 . . ?
C5R C6R C7R 121.3(5) . . ?
C7R C6R H6R 119.3 . . ?
C6R C7R C2R 119.3(5) . . ?
C8R C7R C2R 118.6(4) . . ?
C8R C7R C6R 122.1(5) . . ?
C7R C8R H8R 118.5 . . ?
C9R C8R C7R 122.9(5) . . ?
C9R C8R H8R 118.5 . . ?
C8R C9R C10R 122.3(5) . . ?
C8R C9R C14R 119.0(5) . . ?
C10R C9R C14R 118.6(5) . . ?
C9R C10R H10R 119.2 . . ?
C11R C10R C9R 121.7(6) . . ?
C11R C10R H10R 119.2 . . ?
C10R C11R H11R 120.3 . . ?
C10R C11R C12R 119.4(5) . . ?
C12R C11R H11R 120.3 . . ?
C11R C12R H12R 119.2 . . ?
C13R C12R C11R 121.7(6) . . ?
C13R C12R H12R 119.2 . . ?
C12R C13R H13R 119.5 . . ?
C12R C13R C14R 121.0(6) . . ?
C14R C13R H13R 119.5 . . ?
C1R C14R C9R 117.6(4) . . ?
C1R C14R C13R 124.9(5) . . ?
C13R C14R C9R 117.5(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
Br1P C1P C2P C3P -1.6 . . . . ?
Br1P C1P C2P C7P -171.0 . . . . ?
Br1P C1P C14P C9P 173.8 . . . . ?
Br1P C1P C14P C13P -3.5 . . . . ?
Br1P C1P C17P S3P 48.9 . . . . ?
Br1P C1P C17P C16P -178.5 . . . . ?
Br1P C1P C17P C18P -69.5 . . . . ?
S1P C16P C17P S3P -4.6 . . . . ?
S1P C16P C17P C1P -123.4 . . . . ?
S1P C16P C17P C18P 122.7 . . . . ?
S1P C33P C34P O6P 4.9 . . . . ?
S1P C33P C34P N3P -175.9 . . . . ?
S3P C17P C18P O2P -43.3 . . . . ?
S3P C17P C18P N1P 137.2 . . . . ?
S3P C32P C33P S1P 1.0 . . . . ?
S3P C32P C33P C34P -174.3 . . . . ?
O1P C15P C16P S1P 46.2 . . . . ?
O1P C15P C16P C8P -59.5 . . . . ?
O1P C15P C16P C17P 176.0 . . . . ?
O5P C31P C32P S3P -6.0 . . . . ?
O5P C31P C32P C33P 179.0 . . . . ?
N1P C15P C16P S1P -136.8 . . . . ?
N1P C15P C16P C8P 117.4 . . . . ?
N1P C15P C16P C17P -7.0 . . . . ?
N1P C19P C20P C21P -145.1 . . . . ?
N1P C19P C22P C21P 145.9 . . . . ?
N3P C31P C32P S3P 174.3 . . . . ?
N3P C31P C32P C33P -0.7 . . . . ?
N3P C35P C36P C37P 144.2 . . . . ?
N3P C35P C38P C37P -146.6 . . . . ?
C1P C2P C3P C4P -179.0 . . . . ?
C1P C2P C7P C6P 175.1 . . . . ?
C1P C2P C7P C8P -5.0 . . . . ?
C1P C17P C18P O2P 69.4 . . . . ?
C1P C17P C18P N1P -110.1 . . . . ?
C2P C1P C14P C9P 45.0 . . . . ?
C2P C1P C14P C13P -132.3 . . . . ?
C2P C1P C17P S3P 169.7 . . . . ?
C2P C1P C17P C16P -57.7 . . . . ?
C2P C1P C17P C18P 51.3 . . . . ?
C2P C3P C4P C5P 10.6 . . . . ?
C2P C7P C8P C9P 50.4 . . . . ?
C2P C7P C8P C16P -60.4 . . . . ?
C3P C2P C7P C6P 6.4 . . . . ?
C3P C2P C7P C8P -173.7 . . . . ?
C3P C4P C5P C6P -5.3 . . . . ?
C4P C5P C6P C7P 0.0 . . . . ?
C5P C6P C7P C2P -0.2 . . . . ?
C5P C6P C7P C8P 180.0 . . . . ?
C6P C7P C8P C9P -129.8 . . . . ?
C6P C7P C8P C16P 119.4 . . . . ?
C7P C2P C3P C4P -12.0 . . . . ?
C7P C8P C9P C10P 135.9 . . . . ?
C7P C8P C9P C14P -49.3 . . . . ?
C7P C8P C16P S1P -168.0 . . . . ?
C7P C8P C16P C15P -58.4 . . . . ?
C7P C8P C16P C17P 63.4 . . . . ?
C8P C9P C10P C11P 176.8 . . . . ?
C8P C9P C14P C1P 4.9 . . . . ?
C8P C9P C14P C13P -177.5 . . . . ?
C8P C16P C17P S3P 110.6 . . . . ?
C8P C16P C17P C1P -8.2 . . . . ?
C8P C16P C17P C18P -122.1 . . . . ?
C9P C8P C16P S1P 78.0 . . . . ?
C9P C8P C16P C15P -172.5 . . . . ?
C9P C8P C16P C17P -50.6 . . . . ?
C9P C10P C11P C12P 0.3 . . . . ?
C10P C9P C14P C1P -179.6 . . . . ?
C10P C9P C14P C13P -2.0 . . . . ?
C10P C11P C12P C13P -1.8 . . . . ?
C11P C12P C13P C14P 1.4 . . . . ?
C12P C13P C14P C1P 177.7 . . . . ?
C12P C13P C14P C9P 0.7 . . . . ?
C14P C1P C2P C3P 126.5 . . . . ?
C14P C1P C2P C7P -42.9 . . . . ?
C14P C1P C17P S3P -68.4 . . . . ?
C14P C1P C17P C16P 64.2 . . . . ?
C14P C1P C17P C18P 173.3 . . . . ?
C14P C9P C10P C11P 1.6 . . . . ?
C15P N1P C18P O2P 174.5 . . . . ?
C15P N1P C18P C17P -6.1 . . . . ?
C15P N1P C19P C20P 43.5 . . . . ?
C15P N1P C19P C22P -62.7 . . . . ?
C15P C16P C17P S3P -123.9 . . . . ?
C15P C16P C17P C1P 117.3 . . . . ?
C15P C16P C17P C18P 3.3 . . . . ?
C16P S1P C33P C32P -22.6 . . . . ?
C16P S1P C33P C34P 152.4 . . . . ?
C16P C8P C9P C10P -118.4 . . . . ?
C16P C8P C9P C14P 56.4 . . . . ?
C16P C17P C18P O2P -178.9 . . . . ?
C16P C17P C18P N1P 1.6 . . . . ?
C17P S3P C32P C31P -152.8 . . . . ?
C17P S3P C32P C33P 21.0 . . . . ?
C17P C1P C2P C3P -124.6 . . . . ?
C17P C1P C2P C7P 66.0 . . . . ?
C17P C1P C14P C9P -65.5 . . . . ?
C17P C1P C14P C13P 117.2 . . . . ?
C18P N1P C15P O1P -174.9 . . . . ?
C18P N1P C15P C16P 7.9 . . . . ?
C18P N1P C19P C20P -124.9 . . . . ?
C18P N1P C19P C22P 128.9 . . . . ?
C19P N1P C15P O1P 15.1 . . . . ?
C19P N1P C15P C16P -162.1 . . . . ?
C19P N1P C18P O2P -15.0 . . . . ?
C19P N1P C18P C17P 164.5 . . . . ?
C19P C20P C21P C22P 22.5 . . . . ?
C20P C19P C22P C21P 22.8 . . . . ?
C20P C21P C22P C19P -22.4 . . . . ?
C22P C19P C20P C21P -23.1 . . . . ?
C31P N3P C34P O6P 178.5 . . . . ?
C31P N3P C34P C33P -0.8 . . . . ?
C31P N3P C35P C36P -53.1 . . . . ?
C31P N3P C35P C38P 54.3 . . . . ?
C31P C32P C33P S1P 175.5 . . . . ?
C31P C32P C33P C34P 0.2 . . . . ?
C32P S3P C17P C1P 103.8 . . . . ?
C32P S3P C17P C16P -16.4 . . . . ?
C32P S3P C17P C18P -139.6 . . . . ?
C32P C33P C34P O6P -178.9 . . . . ?
C32P C33P C34P N3P 0.3 . . . . ?
C34P N3P C31P O5P -178.8 . . . . ?
C34P N3P C31P C32P 0.9 . . . . ?
C34P N3P C35P C36P 137.5 . . . . ?
C34P N3P C35P C38P -115.2 . . . . ?
C35P N3P C31P O5P 10.7 . . . . ?
C35P N3P C31P C32P -169.6 . . . . ?
C35P N3P C34P O6P -10.4 . . . . ?
C35P N3P C34P C33P 170.3 . . . . ?
C35P C36P C37P C38P -21.2 . . . . ?
C36P C35P C38P C37P -20.7 . . . . ?
C36P C37P C38P C35P 20.7 . . . . ?
C38P C35P C36P C37P 21.7 . . . . ?
S2R C24R C25R S2R 0.5(7) . . . 2_667 ?
S2R C24R C25R C26R -178.8(3) . . . . ?
S2R C25R C26R O4R 2.9(6) 2_667 . . . ?
S2R C25R C26R N2R -178.3(3) 2_667 . . . ?
O3R C23R C24R S2R -1.8(6) . . . . ?
O3R C23R C24R C25R 179.2(4) . . . . ?
N2R C23R C24R S2R 177.8(3) . . . . ?
N2R C23R C24R C25R -1.3(5) . . . . ?
N2R C27R C28R C29R 147.7(4) . . . . ?
N2R C27R C30R C29R -148.2(4) . . . . ?
C23R N2R C26R O4R 176.8(4) . . . . ?
C23R N2R C26R C25R -2.0(5) . . . . ?
C23R N2R C27R C28R -60.4(6) . . . . ?
C23R N2R C27R C30R 48.7(6) . . . . ?
C23R C24R C25R S2R 179.4(3) . . . 2_667 ?
C23R C24R C25R C26R 0.1(5) . . . . ?
C24R C25R C26R O4R -177.6(4) . . . . ?
C24R C25R C26R N2R 1.1(5) . . . . ?
C25R S2R C24R C23R -179.2(3) 2_667 . . . ?
C25R S2R C24R C25R -0.4(5) 2_667 . . . ?
C26R N2R C23R O3R -178.5(4) . . . . ?
C26R N2R C23R C24R 2.0(5) . . . . ?
C26R N2R C27R C28R 127.3(4) . . . . ?
C26R N2R C27R C30R -123.7(4) . . . . ?
C27R N2R C23R O3R 8.4(7) . . . . ?
C27R N2R C23R C24R -171.1(4) . . . . ?
C27R N2R C26R O4R -9.8(7) . . . . ?
C27R N2R C26R C25R 171.4(4) . . . . ?
C27R C28R C29R C30R -22.0(3) . . . . ?
C28R C27R C30R C29R -21.9(3) . . . . ?
C28R C29R C30R C27R 22.1(3) . . . . ?
C30R C27R C28R C29R 22.2(3) . . . . ?
S1R C16R C17R S1R -0.2(10) . . . 2_766 ?
S1R C16R C17R C18R 174.6(5) . . . . ?
S1R C17R C18R O2R -2.1(8) 2_766 . . . ?
S1R C17R C18R N1R 174.4(4) 2_766 . . . ?
O1R C15R C16R S1R 4.2(8) . . . . ?
O1R C15R C16R C17R -179.8(5) . . . . ?
N1R C15R C16R S1R -173.5(4) . . . . ?
N1R C15R C16R C17R 2.4(6) . . . . ?
N1R C19R C20R C21R -144.4(5) . . . . ?
N1R C19R C22R C21R 146.0(6) . . . . ?
C15R N1R C18R O2R 179.3(5) . . . . ?
C15R N1R C18R C17R 2.8(5) . . . . ?
C15R N1R C19R C20R 55.7(7) . . . . ?
C15R N1R C19R C22R -53.0(8) . . . . ?
C15R C16R C17R S1R -175.6(4) . . . 2_766 ?
C15R C16R C17R C18R -0.8(6) . . . . ?
C16R C17R C18R O2R -177.6(5) . . . . ?
C16R C17R C18R N1R -1.1(6) . . . . ?
C17R S1R C16R C15R 175.0(5) 2_766 . . . ?
C17R S1R C16R C17R 0.2(7) 2_766 . . . ?
C18R N1R C15R O1R 179.0(5) . . . . ?
C18R N1R C15R C16R -3.3(5) . . . . ?
C18R N1R C19R C20R -133.1(5) . . . . ?
C18R N1R C19R C22R 118.2(6) . . . . ?
C19R N1R C15R O1R -9.0(8) . . . . ?
C19R N1R C15R C16R 168.7(5) . . . . ?
C19R N1R C18R O2R 7.0(8) . . . . ?
C19R N1R C18R C17R -169.5(4) . . . . ?
C19R C20R C21R C22R 19.9(5) . . . . ?
C20R C19R C22R C21R 20.0(5) . . . . ?
C20R C21R C22R C19R -19.8(5) . . . . ?
C22R C19R C20R C21R -20.1(5) . . . . ?
C1R C2R C3R C4R -175.2(5) . . . . ?
C1R C2R C7R C6R 177.4(5) . . . . ?
C1R C2R C7R C8R -2.3(7) . . . . ?
C2R C1R C14R C9R -1.7(8) . . . . ?
C2R C1R C14R C13R -180.0(5) . . . . ?
C2R C3R C4R C5R -1.8(8) . . . . ?
C2R C7R C8R C9R -0.4(8) . . . . ?
C3R C2R C7R C6R 0.7(7) . . . . ?
C3R C2R C7R C8R -179.1(5) . . . . ?
C3R C4R C5R C6R 0.3(8) . . . . ?
C4R C5R C6R C7R 1.7(8) . . . . ?
C5R C6R C7R C2R -2.1(8) . . . . ?
C5R C6R C7R C8R 177.6(5) . . . . ?
C6R C7R C8R C9R 179.9(5) . . . . ?
C7R C2R C3R C4R 1.3(8) . . . . ?
C7R C8R C9R C10R -177.7(5) . . . . ?
C7R C8R C9R C14R 2.2(8) . . . . ?
C8R C9R C10R C11R 179.6(5) . . . . ?
C8R C9R C14R C1R -1.2(8) . . . . ?
C8R C9R C14R C13R 177.2(5) . . . . ?
C9R C10R C11R C12R 1.8(9) . . . . ?
C10R C9R C14R C1R 178.7(5) . . . . ?
C10R C9R C14R C13R -2.9(8) . . . . ?
C10R C11R C12R C13R -0.1(8) . . . . ?
C11R C12R C13R C14R -3.2(8) . . . . ?
C12R C13R C14R C1R -177.1(5) . . . . ?
C12R C13R C14R C9R 4.6(8) . . . . ?
C14R C1R C2R C3R 179.9(5) . . . . ?
C14R C1R C2R C7R 3.4(8) . . . . ?
C14R C9R C10R C11R -0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Thermal solid-state reaction at 20degC'
####################################################################### 
# 
# 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_22talb36_90c_dc49b_fzgrt_133d5h_0f_1
_database_code_depnum_ccdc_archive 'CCDC 2257545'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.21(C14 H9 Br), 0.79(C30 H23 Br N2 O4 S2), 0.21(C16 H14 N2 O4 S2)'
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1661(11)
_cell_length_b                   11.7540(11)
_cell_length_c                   14.9001(12)
_cell_angle_alpha                90
_cell_angle_beta                 131.943(5)
_cell_angle_gamma                90
_cell_volume                     2627.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      22.619
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7162
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1334 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0220
-1.00 1.00 2.00 0.0690
2.00 0.00 0.00 0.1420
1.00 1.00 0.00 0.0970
1.00 -1.00 0.00 0.1010
-2.00 0.00 2.00 0.0320
2.00 0.00 -1.00 0.1100
-2.00 0.00 1.00 0.1000
-1.00 -1.00 1.00 0.0380
1.00 1.00 -1.00 0.0290
-1.00 -1.00 -1.00 0.0990
1.00 1.00 1.00 0.1130
0.00 0.00 1.00 0.1100
1.00 -5.00 -1.00 0.0350
-1.00 5.00 1.00 0.0220
4.00 -2.00 -4.00 0.0380
3.00 -1.00 -1.00 0.1160
-4.00 -2.00 4.00 0.0350
3.00 1.00 -3.00 0.0370
4.00 -2.00 0.00 0.1220
2.00 -2.00 -1.00 0.0690

_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1758
_reflns_number_total             2305
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+16.8817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2874
_refine_ls_wR_factor_ref         0.3122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C19P-C21P \\sim C19R-C21R \\sim C27R-C29R \\sim C27P-C29P
 with sigma of 0.005
 C22P-C19P \\sim C22P-C21P \\sim C21P-C20P \\sim C20P-C19P \\sim C30P-C27P
\\sim C30P-C29P \\sim C29P-
 C28P \\sim C28P-C27P
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Br1P \\sim S1P \\sim S2P \\sim O1P \\sim O2P \\sim O3P \\sim O4P \\sim N1P
\\sim N2P \\sim C1P \\sim C2P \\sim C3P \\sim C4P \\sim C5P \\sim C6P \\sim C7P
\\sim C8P \\sim C9P \\sim C10P \\sim C11P \\sim C12P \\sim C13P \\sim C14P
\\sim C15P \\sim C16P \\sim C17P \\sim C18P \\sim C19P \\sim C20P \\sim C21P
\\sim C22P \\sim C23P \\sim C24P \\sim C25P \\sim C26P \\sim C27P \\sim C28P
\\sim C29P \\sim C30P: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Br1R \\sim C1R \\sim C2R \\sim C3R \\sim C4R \\sim C5R \\sim C6R \\sim C7R
\\sim C8R \\sim C9R \\sim C10R \\sim C11R \\sim C12R \\sim C13R \\sim C14R:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
S1R \\sim S2R \\sim O1R \\sim O2R \\sim O3R \\sim O4R \\sim N1R \\sim N2R \\sim
C15R \\sim C16R \\sim C17R \\sim C18R \\sim C19R \\sim C20R \\sim C21R \\sim
C22R \\sim C23R \\sim C24R \\sim C25R \\sim C26R \\sim C27R \\sim C28R \\sim
C29R \\sim C30R: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
4. Rigid body (RIGU) restrains
 Br1P, S1P, S2P, O1P, O2P, O3P, O4P, N1P, N2P, C1P, C2P, C3P, C4P, C5P, C6P,
 C7P, C8P, C9P, C10P, C11P, C12P, C13P, C14P, C15P, C16P, C17P, C18P, C19P,
 C20P, C21P, C22P, C23P, C24P, C25P, C26P, C27P, C28P, C29P, C30P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1R, C1R, C2R, C3R, C4R, C5R, C6R, C7R, C8R, C9R, C10R, C11R, C12R, C13R, C14R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1R, S2R, O1R, O2R, O3R, O4R, N1R, N2R, C15R, C16R, C17R, C18R, C19R, C20R,
 C21R, C22R, C23R, C24R, C25R, C26R, C27R, C28R, C29R, C30R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Br1R)=Sof(C1R)=Sof(C2R)=Sof(C3R)=Sof(H3R)=Sof(C4R)=Sof(H4R)=Sof(C5R)=
 Sof(H5R)=Sof(C6R)=Sof(H6R)=Sof(C7R)=Sof(C8R)=Sof(H8R)=Sof(C9R)=Sof(C10R)=
 Sof(H10R)=Sof(C11R)=Sof(H11R)=Sof(C12R)=Sof(H12R)=Sof(C13R)=Sof(H13R)=
 Sof(C14R)=Sof(S1R)=Sof(S2R)=Sof(O1R)=Sof(O2R)=Sof(O3R)=Sof(O4R)=Sof(N1R)=
 Sof(N2R)=Sof(C15R)=Sof(C16R)=Sof(C17R)=Sof(C18R)=Sof(C19R)=Sof(H19R)=Sof(C20R)=
 Sof(H20C)=Sof(H20D)=Sof(C21R)=Sof(H21C)=Sof(H21D)=Sof(C22R)=Sof(H22C)=
 Sof(H22D)=Sof(C23R)=Sof(C24R)=Sof(C25R)=Sof(C26R)=Sof(C27R)=Sof(H27R)=
 Sof(C28R)=Sof(H28C)=Sof(H28D)=Sof(C29R)=Sof(H29C)=Sof(H29D)=Sof(C30R)=
 Sof(H30C)=Sof(H30D)=0.5*(1-FVAR(2))
 Sof(Br1P)=Sof(S1P)=Sof(S2P)=Sof(O1P)=Sof(O2P)=Sof(O3P)=Sof(O4P)=Sof(N1P)=
 Sof(N2P)=Sof(C1P)=Sof(C2P)=Sof(C3P)=Sof(H3P)=Sof(C4P)=Sof(H4P)=Sof(C5P)=
 Sof(H5P)=Sof(C6P)=Sof(H6P)=Sof(C7P)=Sof(C8P)=Sof(H8P)=Sof(C9P)=Sof(C10P)=
 Sof(H10P)=Sof(C11P)=Sof(H11P)=Sof(C12P)=Sof(H12P)=Sof(C13P)=Sof(H13P)=
 Sof(C14P)=Sof(C15P)=Sof(C16P)=Sof(C17P)=Sof(C18P)=Sof(C19P)=Sof(H19P)=
 Sof(C20P)=Sof(H20A)=Sof(H20B)=Sof(C21P)=Sof(H21A)=Sof(H21B)=Sof(C22P)=
 Sof(H22A)=Sof(H22B)=Sof(C23P)=Sof(C24P)=Sof(C25P)=Sof(C26P)=Sof(C27P)=
 Sof(H27P)=Sof(C28P)=Sof(H28A)=Sof(H28B)=Sof(C29P)=Sof(H29A)=Sof(H29B)=
 Sof(C30P)=Sof(H30A)=Sof(H30B)=0.5*FVAR(2)
 Uiso(C1R)=Uiso(C2R)=Uiso(C3R)=Uiso(C4R)=Uiso(C5R)=Uiso(C6R)=Uiso(C7R)=
 Uiso(C8R)=Uiso(C9R)=Uiso(C10R)=Uiso(C11R)=Uiso(C12R)=Uiso(C13R)=Uiso(C14R)=
 Uiso(S1R)=Uiso(S2R)=Uiso(O1R)=Uiso(O2R)=Uiso(O3R)=Uiso(O4R)=Uiso(N1R)=
 Uiso(N2R)=Uiso(C15R)=Uiso(C16R)=Uiso(C17R)=Uiso(C18R)=Uiso(C19R)=Uiso(C20R)=
 Uiso(C21R)=Uiso(C22R)=Uiso(C23R)=Uiso(C24R)=Uiso(C25R)=Uiso(C26R)=Uiso(C27R)=
 Uiso(C28R)=Uiso(C29R)=Uiso(C30R)=FVAR(2)
6.a Free rotating group:
 Br1R(C1R,C2R,C3R,C4R,C5R,C6R,C7R,C8R,C9R,C10R,C11R,C12R,C13R,C14R), S1R(S2R,
 O1R,O2R,O3R,O4R,N1R,N2R,C15R,C16R,C17R,C18R,C19R,C20R,C21R,C22R,C23R,C24R,C25R,
 C26R,C27R,C28R,C29R,C30R)
6.b Ternary CH refined with riding coordinates:
 C8P(H8P), C19P(H19P), C27P(H27P), C19R(H19R), C27R(H27R)
6.c Secondary CH2 refined with riding coordinates:
 C20P(H20A,H20B), C21P(H21A,H21B), C22P(H22A,H22B), C28P(H28A,H28B), C29P(H29A,
 H29B), C30P(H30A,H30B), C20R(H20C,H20D), C21R(H21C,H21D), C22R(H22C,H22D),
 C28R(H28C,H28D), C29R(H29C,H29D), C30R(H30C,H30D)
6.d Aromatic/amide H refined with riding coordinates:
 C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C8R(H8R), C10R(H10R), C11R(H11R),
 C12R(H12R), C13R(H13R), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C10P(H10P),
 C11P(H11P), C12P(H12P), C13P(H13P)
6.e Fitted hexagon refined as free rotating group:
 C2P(C3P,C4P,C5P,C6P,C7P), C9P(C10P,C11P,C12P,C13P,C14P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1R Br 0.5043(7) 0.4702(4) 0.7702(7) 0.063(2) Uiso 0.105(2) 1 d G U P A -2
C1R C 0.5024(14) 0.6310(4) 0.7564(18) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C2R C 0.470(2) 0.6955(8) 0.799(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C3R C 0.438(2) 0.6488(15) 0.851(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H3R H 0.439288 0.568793 0.861283 0.081 Uiso 0.105(2) 1 calc R U P A -2
C4R C 0.405(3) 0.717(2) 0.887(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H4R H 0.384419 0.684054 0.922772 0.081 Uiso 0.105(2) 1 calc R U P A -2
C5R C 0.402(4) 0.836(2) 0.874(5) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H5R H 0.377477 0.882618 0.897731 0.081 Uiso 0.105(2) 1 calc R U P A -2
C6R C 0.433(4) 0.8852(13) 0.825(5) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H6R H 0.431623 0.965541 0.817318 0.081 Uiso 0.105(2) 1 calc R U P A -2
C7R C 0.469(3) 0.8167(7) 0.787(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C8R C 0.501(3) 0.8657(5) 0.737(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H8R H 0.500079 0.946145 0.730909 0.081 Uiso 0.105(2) 1 calc R U P A -2
C9R C 0.534(3) 0.8000(10) 0.697(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C10R C 0.569(4) 0.8500(18) 0.649(5) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H10R H 0.569001 0.930422 0.643036 0.081 Uiso 0.105(2) 1 calc R U P A -2
C11R C 0.602(4) 0.785(2) 0.612(5) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H11R H 0.626624 0.820442 0.581811 0.081 Uiso 0.105(2) 1 calc R U P A -2
C12R C 0.601(3) 0.665(2) 0.617(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H12R H 0.623176 0.620461 0.589584 0.081 Uiso 0.105(2) 1 calc R U P A -2
C13R C 0.568(2) 0.6130(16) 0.662(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H13R H 0.567346 0.532246 0.664516 0.081 Uiso 0.105(2) 1 calc R U P A -2
C14R C 0.534(2) 0.6783(10) 0.705(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
Br1P Br 0.42477(15) 0.47328(15) 0.6386(2) 0.0838(9) Uani 0.395(2) 1 d . U P A
-1
S1P S 0.2375(4) 0.8968(5) 0.4645(6) 0.0672(15) Uani 0.395(2) 1 d . U P A -1
S2P S 0.2366(8) 0.6078(6) 0.4662(10) 0.0701(18) Uani 0.395(2) 1 d . U P A -1
O1P O 0.3236(16) 0.9690(17) 0.3960(19) 0.104(5) Uani 0.395(2) 1 d . U P A -1
O2P O 0.3293(13) 0.5849(18) 0.3661(18) 0.090(4) Uani 0.395(2) 1 d . U P A -1
O3P O 0.1649(10) 0.5753(10) 0.6246(12) 0.050(3) Uani 0.395(2) 1 d . U P A -1
O4P O 0.1756(13) 0.9631(11) 0.6112(15) 0.063(3) Uani 0.395(2) 1 d . U P A -1
N1P N 0.3309(13) 0.774(2) 0.3630(19) 0.079(3) Uani 0.395(2) 1 d . U P A -1
N2P N 0.1665(11) 0.7728(12) 0.6411(15) 0.049(2) Uani 0.395(2) 1 d . U P A -1
C1P C 0.4196(11) 0.6391(14) 0.6276(14) 0.063(2) Uani 0.395(2) 1 d . U P A -1
C2P C 0.4241(9) 0.6897(8) 0.7236(10) 0.065(3) Uani 0.395(2) 1 d G U P A -1
C3P C 0.4175(9) 0.6339(8) 0.7997(11) 0.072(4) Uani 0.395(2) 1 d G U P A -1
H3P H 0.416228 0.553159 0.800551 0.087 Uiso 0.395(2) 1 calc R U P A -1
C4P C 0.4127(12) 0.6964(12) 0.8744(12) 0.078(4) Uani 0.395(2) 1 d G U P A -1
H4P H 0.408184 0.658286 0.926393 0.093 Uiso 0.395(2) 1 calc R U P A -1
C5P C 0.4145(13) 0.8145(12) 0.8731(13) 0.079(4) Uani 0.395(2) 1 d G U P A -1
H5P H 0.411262 0.857229 0.924234 0.095 Uiso 0.395(2) 1 calc R U P A -1
C6P C 0.4211(10) 0.8703(7) 0.7971(12) 0.073(4) Uani 0.395(2) 1 d G U P A -1
H6P H 0.422383 0.951046 0.796235 0.087 Uiso 0.395(2) 1 calc R U P A -1
C7P C 0.4259(9) 0.8078(8) 0.7224(10) 0.064(3) Uani 0.395(2) 1 d G U P A -1
C8P C 0.4204(11) 0.8582(15) 0.6261(14) 0.064(2) Uani 0.395(2) 1 d . U P A -1
H8P H 0.424065 0.943151 0.630901 0.077 Uiso 0.395(2) 1 calc R U P A -1
C9P C 0.4953(7) 0.8052(8) 0.6366(12) 0.066(3) Uani 0.395(2) 1 d G U P A -1
C10P C 0.5538(8) 0.8632(8) 0.6335(12) 0.068(4) Uani 0.395(2) 1 d G U P A -1
H10P H 0.553866 0.943971 0.632530 0.082 Uiso 0.395(2) 1 calc R U P A -1
C11P C 0.6123(10) 0.8029(12) 0.6318(16) 0.076(4) Uani 0.395(2) 1 d G U P A -1
H11P H 0.652253 0.842453 0.629662 0.091 Uiso 0.395(2) 1 calc R U P A -1
C12P C 0.6122(10) 0.6846(12) 0.6332(17) 0.078(4) Uani 0.395(2) 1 d G U P A -1
H12P H 0.652135 0.643398 0.632078 0.093 Uiso 0.395(2) 1 calc R U P A -1
C13P C 0.5537(8) 0.6267(8) 0.6364(13) 0.075(4) Uani 0.395(2) 1 d G U P A -1
H13P H 0.553632 0.545861 0.637362 0.090 Uiso 0.395(2) 1 calc R U P A -1
C14P C 0.4952(7) 0.6870(8) 0.6381(12) 0.065(2) Uani 0.395(2) 1 d G U P A -1
C15P C 0.3229(17) 0.865(3) 0.410(2) 0.075(3) Uani 0.395(2) 1 d . U P A -1
C16P C 0.3327(13) 0.8166(18) 0.5049(18) 0.067(2) Uani 0.395(2) 1 d . U P A -1
C17P C 0.3292(13) 0.683(2) 0.5026(19) 0.067(2) Uani 0.395(2) 1 d . U P A -1
C18P C 0.3266(15) 0.675(3) 0.395(2) 0.074(3) Uani 0.395(2) 1 d . U P A -1
C19P C 0.3389(12) 0.826(2) 0.2747(16) 0.097(4) Uani 0.395(2) 1 d D U P A -1
H19P H 0.327811 0.910061 0.262782 0.117 Uiso 0.395(2) 1 calc R U P A -1
C20P C 0.2855(13) 0.759(3) 0.1560(18) 0.101(6) Uani 0.395(2) 1 d D U P A -1
H20A H 0.229878 0.796777 0.086004 0.121 Uiso 0.395(2) 1 calc R U P A -1
H20B H 0.274468 0.678468 0.162502 0.121 Uiso 0.395(2) 1 calc R U P A -1
C21P C 0.3648(18) 0.776(3) 0.164(2) 0.106(7) Uani 0.395(2) 1 d D U P A -1
H21A H 0.379197 0.708530 0.139612 0.128 Uiso 0.395(2) 1 calc R U P A -1
H21B H 0.360752 0.845594 0.122677 0.128 Uiso 0.395(2) 1 calc R U P A -1
C22P C 0.4236(12) 0.789(3) 0.3009(18) 0.097(6) Uani 0.395(2) 1 d D U P A -1
H22A H 0.469482 0.849410 0.337350 0.117 Uiso 0.395(2) 1 calc R U P A -1
H22B H 0.449744 0.716958 0.346357 0.117 Uiso 0.395(2) 1 calc R U P A -1
C23P C 0.1707(13) 0.6706(14) 0.6018(19) 0.049(3) Uani 0.395(2) 1 d . U P A -1
C24P C 0.2068(12) 0.6963(15) 0.5285(15) 0.056(3) Uani 0.395(2) 1 d . U P A -1
C25P C 0.2071(11) 0.8114(16) 0.5269(14) 0.053(3) Uani 0.395(2) 1 d . U P A -1
C26P C 0.1772(13) 0.8650(14) 0.5897(15) 0.049(3) Uani 0.395(2) 1 d . U P A -1
C27P C 0.1523(9) 0.7779(13) 0.7260(13) 0.056(3) Uani 0.395(2) 1 d D U P A -1
H27P H 0.157247 0.858722 0.750914 0.067 Uiso 0.395(2) 1 calc R U P A -1
C28P C 0.2061(11) 0.701(2) 0.8387(16) 0.070(4) Uani 0.395(2) 1 d D U P A -1
H28A H 0.225521 0.628339 0.829240 0.084 Uiso 0.395(2) 1 calc R U P A -1
H28B H 0.256267 0.740234 0.914342 0.084 Uiso 0.395(2) 1 calc R U P A -1
C29P C 0.1213(13) 0.692(2) 0.8196(16) 0.069(4) Uani 0.395(2) 1 d D U P A -1
H29A H 0.108974 0.613790 0.830429 0.082 Uiso 0.395(2) 1 calc R U P A -1
H29B H 0.118330 0.747690 0.866507 0.082 Uiso 0.395(2) 1 calc R U P A -1
C30P C 0.0664(9) 0.7255(18) 0.6869(16) 0.057(4) Uani 0.395(2) 1 d D U P A -1
H30A H 0.018737 0.781567 0.656163 0.069 Uiso 0.395(2) 1 calc R U P A -1
H30B H 0.043363 0.660068 0.631232 0.069 Uiso 0.395(2) 1 calc R U P A -1
S1R S 0.232(2) 0.607(2) 0.476(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
S2R S 0.251(2) 0.918(2) 0.502(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
O1R O 0.307(2) 0.570(2) 0.352(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
O2R O 0.330(3) 0.958(2) 0.382(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
O3R O 0.175(3) 0.955(3) 0.627(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
O4R O 0.152(3) 0.567(3) 0.596(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
N1R N 0.3253(16) 0.765(2) 0.345(2) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
N2R N 0.157(2) 0.761(3) 0.633(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C15R C 0.3014(16) 0.667(2) 0.372(2) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C16R C 0.2695(15) 0.7075(19) 0.432(2) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C17R C 0.2768(17) 0.8205(19) 0.442(2) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C18R C 0.314(2) 0.861(2) 0.388(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C19R C 0.3485(19) 0.762(2) 0.272(3) 0.068(4) Uiso 0.105(2) 1 d DG U P A -2
H19R H 0.349333 0.841995 0.249586 0.081 Uiso 0.105(2) 1 calc R U P A -2
C20R C 0.295(2) 0.689(3) 0.157(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H20C H 0.248953 0.730817 0.081342 0.081 Uiso 0.105(2) 1 calc R U P A -2
H20D H 0.270663 0.617757 0.161053 0.081 Uiso 0.105(2) 1 calc R U P A -2
C21R C 0.384(2) 0.672(3) 0.185(3) 0.068(4) Uiso 0.105(2) 1 d DG U P A -2
H21C H 0.393479 0.593053 0.173039 0.081 Uiso 0.105(2) 1 calc R U P A -2
H21D H 0.392567 0.727226 0.143918 0.081 Uiso 0.105(2) 1 calc R U P A -2
C22R C 0.4344(19) 0.702(3) 0.318(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H22C H 0.485661 0.753577 0.354683 0.081 Uiso 0.105(2) 1 calc R U P A -2
H22D H 0.451450 0.635008 0.369601 0.081 Uiso 0.105(2) 1 calc R U P A -2
C23R C 0.181(2) 0.858(3) 0.607(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C24R C 0.2130(19) 0.818(2) 0.546(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C25R C 0.2057(18) 0.705(2) 0.536(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C26R C 0.169(2) 0.664(3) 0.590(3) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
C27R C 0.134(3) 0.763(4) 0.706(3) 0.068(4) Uiso 0.105(2) 1 d DG U P A -2
H27R H 0.137289 0.843828 0.730667 0.081 Uiso 0.105(2) 1 calc R U P A -2
C28R C 0.184(3) 0.688(4) 0.820(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H28C H 0.205104 0.614126 0.813444 0.081 Uiso 0.105(2) 1 calc R U P A -2
H28D H 0.233043 0.727115 0.896187 0.081 Uiso 0.105(2) 1 calc R U P A -2
C29R C 0.096(3) 0.680(4) 0.793(4) 0.068(4) Uiso 0.105(2) 1 d DG U P A -2
H29C H 0.090657 0.737211 0.836190 0.081 Uiso 0.105(2) 1 calc R U P A -2
H29D H 0.082816 0.602515 0.803542 0.081 Uiso 0.105(2) 1 calc R U P A -2
C30R C 0.046(3) 0.711(4) 0.660(4) 0.068(4) Uiso 0.105(2) 1 d G U P A -2
H30C H 0.025217 0.644616 0.606653 0.081 Uiso 0.105(2) 1 calc R U P A -2
H30D H -0.002692 0.767046 0.625247 0.081 Uiso 0.105(2) 1 calc R U P A -2


_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
Br1R C1R 1.8990 . ?
C1R C2R 1.3927 . ?
C1R C14R 1.4018 . ?
C2R C3R 1.4215 . ?
C2R C7R 1.4333 . ?
C3R H3R 0.9500 . ?
C3R C4R 1.3574 . ?
C4R H4R 0.9500 . ?
C4R C5R 1.4119 . ?
C5R H5R 0.9500 . ?
C5R C6R 1.3625 . ?
C6R H6R 0.9500 . ?
C6R C7R 1.4267 . ?
C7R C8R 1.3883 . ?
C8R H8R 0.9500 . ?
C8R C9R 1.3927 . ?
C9R C10R 1.4265 . ?
C9R C14R 1.4349 . ?
C10R H10R 0.9500 . ?
C10R C11R 1.3560 . ?
C11R H11R 0.9500 . ?
C11R C12R 1.4143 . ?
C12R H12R 0.9500 . ?
C12R C13R 1.3583 . ?
C13R H13R 0.9500 . ?
C13R C14R 1.4302 . ?
Br1P C1P 1.953(17) . ?
S1P C16P 1.84(2) . ?
S1P C25P 1.74(2) . ?
S2P C17P 1.79(2) . ?
S2P C24P 1.746(18) . ?
O1P C15P 1.24(3) . ?
O2P C18P 1.16(3) . ?
O3P C23P 1.20(2) . ?
O4P C26P 1.20(2) . ?
N1P C15P 1.35(3) . ?
N1P C18P 1.29(3) . ?
N1P C19P 1.55(3) . ?
N2P C23P 1.36(2) . ?
N2P C26P 1.42(2) . ?
N2P C27P 1.47(2) . ?
C1P C2P 1.495(19) . ?
C1P C14P 1.534(19) . ?
C1P C17P 1.59(3) . ?
C2P C3P 1.3900 . ?
C2P C7P 1.3900 . ?
C3P H3P 0.9500 . ?
C3P C4P 1.3900 . ?
C4P H4P 0.9500 . ?
C4P C5P 1.3900 . ?
C5P H5P 0.9500 . ?
C5P C6P 1.3900 . ?
C6P H6P 0.9500 . ?
C6P C7P 1.3900 . ?
C7P C8P 1.486(19) . ?
C8P H8P 1.0000 . ?
C8P C9P 1.54(2) . ?
C8P C16P 1.54(2) . ?
C9P C10P 1.3900 . ?
C9P C14P 1.3900 . ?
C10P H10P 0.9500 . ?
C10P C11P 1.3900 . ?
C11P H11P 0.9500 . ?
C11P C12P 1.3900 . ?
C12P H12P 0.9500 . ?
C12P C13P 1.3900 . ?
C13P H13P 0.9500 . ?
C13P C14P 1.3900 . ?
C15P C16P 1.41(3) . ?
C16P C17P 1.57(3) . ?
C17P C18P 1.57(3) . ?
C19P H19P 1.0000 . ?
C19P C20P 1.539(8) . ?
C19P C22P 1.540(8) . ?
C20P H20A 0.9900 . ?
C20P H20B 0.9900 . ?
C20P C21P 1.540(8) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C21P C22P 1.540(8) . ?
C22P H22A 0.9900 . ?
C22P H22B 0.9900 . ?
C23P C24P 1.70(3) . ?
C24P C25P 1.35(3) . ?
C25P C26P 1.55(3) . ?
C27P H27P 1.0000 . ?
C27P C28P 1.541(8) . ?
C27P C30P 1.539(8) . ?
C28P H28A 0.9900 . ?
C28P H28B 0.9900 . ?
C28P C29P 1.539(8) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C29P C30P 1.539(8) . ?
C30P H30A 0.9900 . ?
C30P H30B 0.9900 . ?
S1R C16R 1.7432 . ?
S1R C25R 1.7437 . ?
S2R C17R 1.7435 . ?
S2R C24R 1.7442 . ?
O1R C15R 1.2050 . ?
O2R C18R 1.2021 . ?
O3R C23R 1.2041 . ?
O4R C26R 1.2014 . ?
N1R C15R 1.3922 . ?
N1R C18R 1.3940 . ?
N1R C19R 1.4520 . ?
N2R C23R 1.3931 . ?
N2R C26R 1.3947 . ?
N2R C27R 1.4499 . ?
C15R C16R 1.4947 . ?
C16R C17R 1.3345 . ?
C17R C18R 1.4970 . ?
C19R H19R 1.0000 . ?
C19R C20R 1.5393 . ?
C19R C22R 1.5455 . ?
C20R H20C 0.9900 . ?
C20R H20D 0.9900 . ?
C20R C21R 1.5473 . ?
C21R H21C 0.9900 . ?
C21R H21D 0.9900 . ?
C21R C22R 1.5376 . ?
C22R H22C 0.9900 . ?
C22R H22D 0.9900 . ?
C23R C24R 1.4947 . ?
C24R C25R 1.3345 . ?
C25R C26R 1.4989 . ?
C27R H27R 1.0000 . ?
C27R C28R 1.5434 . ?
C27R C30R 1.5426 . ?
C28R H28C 0.9900 . ?
C28R H28D 0.9900 . ?
C28R C29R 1.5426 . ?
C29R H29C 0.9900 . ?
C29R H29D 0.9900 . ?
C29R C30R 1.5446 . ?
C30R H30C 0.9900 . ?
C30R H30D 0.9900 . ?

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
C2R C1R Br1R 118.3 . . ?
C2R C1R C14R 123.6 . . ?
C14R C1R Br1R 118.1 . . ?
C1R C2R C3R 124.3 . . ?
C1R C2R C7R 117.6 . . ?
C3R C2R C7R 118.1 . . ?
C2R C3R H3R 119.6 . . ?
C4R C3R C2R 120.8 . . ?
C4R C3R H3R 119.6 . . ?
C3R C4R H4R 119.4 . . ?
C3R C4R C5R 121.3 . . ?
C5R C4R H4R 119.4 . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C5R C6R H6R 119.7 . . ?
C5R C6R C7R 120.6 . . ?
C7R C6R H6R 119.7 . . ?
C6R C7R C2R 119.1 . . ?
C8R C7R C2R 119.9 . . ?
C8R C7R C6R 121.0 . . ?
C7R C8R H8R 119.1 . . ?
C7R C8R C9R 121.8 . . ?
C9R C8R H8R 119.1 . . ?
C8R C9R C10R 122.0 . . ?
C8R C9R C14R 119.6 . . ?
C10R C9R C14R 118.3 . . ?
C9R C10R H10R 119.2 . . ?
C11R C10R C9R 121.5 . . ?
C11R C10R H10R 119.2 . . ?
C10R C11R H11R 120.0 . . ?
C10R C11R C12R 119.9 . . ?
C12R C11R H11R 120.0 . . ?
C11R C12R H12R 119.4 . . ?
C13R C12R C11R 121.2 . . ?
C13R C12R H12R 119.4 . . ?
C12R C13R H13R 119.7 . . ?
C12R C13R C14R 120.6 . . ?
C14R C13R H13R 119.7 . . ?
C1R C14R C9R 117.4 . . ?
C1R C14R C13R 124.1 . . ?
C13R C14R C9R 118.5 . . ?
C25P S1P C16P 101.1(9) . . ?
C24P S2P C17P 101.9(10) . . ?
C15P N1P C19P 104(2) . . ?
C18P N1P C15P 118(2) . . ?
C18P N1P C19P 138(3) . . ?
C23P N2P C26P 111.3(16) . . ?
C23P N2P C27P 120.6(16) . . ?
C26P N2P C27P 128.2(12) . . ?
C2P C1P Br1P 110.5(10) . . ?
C2P C1P C14P 109.7(12) . . ?
C2P C1P C17P 106.4(14) . . ?
C14P C1P Br1P 111.3(11) . . ?
C14P C1P C17P 106.5(13) . . ?
C17P C1P Br1P 112.2(12) . . ?
C3P C2P C1P 128.0(9) . . ?
C3P C2P C7P 120.0 . . ?
C7P C2P C1P 111.7(9) . . ?
C2P C3P H3P 120.0 . . ?
C4P C3P C2P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C4P C5P C6P 120.0 . . ?
C6P C5P H5P 120.0 . . ?
C5P C6P H6P 120.0 . . ?
C7P C6P C5P 120.0 . . ?
C7P C6P H6P 120.0 . . ?
C2P C7P C8P 115.2(9) . . ?
C6P C7P C2P 120.0 . . ?
C6P C7P C8P 124.2(10) . . ?
C7P C8P H8P 112.0 . . ?
C7P C8P C9P 107.7(12) . . ?
C7P C8P C16P 107.0(14) . . ?
C9P C8P H8P 112.0 . . ?
C16P C8P H8P 112.0 . . ?
C16P C8P C9P 105.7(14) . . ?
C10P C9P C8P 126.5(9) . . ?
C10P C9P C14P 120.0 . . ?
C14P C9P C8P 113.2(9) . . ?
C9P C10P H10P 120.0 . . ?
C11P C10P C9P 120.0 . . ?
C11P C10P H10P 120.0 . . ?
C10P C11P H11P 120.0 . . ?
C10P C11P C12P 120.0 . . ?
C12P C11P H11P 120.0 . . ?
C11P C12P H12P 120.0 . . ?
C11P C12P C13P 120.0 . . ?
C13P C12P H12P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C14P C13P C12P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C9P C14P C1P 112.1(9) . . ?
C13P C14P C1P 127.5(9) . . ?
C13P C14P C9P 120.0 . . ?
O1P C15P N1P 132(2) . . ?
O1P C15P C16P 124(2) . . ?
N1P C15P C16P 102(2) . . ?
C8P C16P S1P 110.5(14) . . ?
C8P C16P C17P 110.1(16) . . ?
C15P C16P S1P 92.6(16) . . ?
C15P C16P C8P 109.1(17) . . ?
C15P C16P C17P 114.3(19) . . ?
C17P C16P S1P 118.9(13) . . ?
C1P C17P S2P 110.1(14) . . ?
C16P C17P S2P 121.4(14) . . ?
C16P C17P C1P 107.4(14) . . ?
C18P C17P S2P 110.2(14) . . ?
C18P C17P C1P 114.0(17) . . ?
C18P C17P C16P 93.1(18) . . ?
O2P C18P N1P 131(3) . . ?
O2P C18P C17P 117(3) . . ?
N1P C18P C17P 111(2) . . ?
N1P C19P H19P 113.7 . . ?
C20P C19P N1P 112(2) . . ?
C20P C19P H19P 113.7 . . ?
C20P C19P C22P 87.2(10) . . ?
C22P C19P N1P 114(2) . . ?
C22P C19P H19P 113.7 . . ?
C19P C20P H20A 114.1 . . ?
C19P C20P H20B 114.1 . . ?
C19P C20P C21P 87.3(6) . . ?
H20A C20P H20B 111.3 . . ?
C21P C20P H20A 114.1 . . ?
C21P C20P H20B 114.1 . . ?
C20P C21P H21A 114.1 . . ?
C20P C21P H21B 114.1 . . ?
H21A C21P H21B 111.3 . . ?
C22P C21P C20P 87.2(10) . . ?
C22P C21P H21A 114.1 . . ?
C22P C21P H21B 114.1 . . ?
C19P C22P H22A 114.1 . . ?
C19P C22P H22B 114.1 . . ?
C21P C22P C19P 87.3(5) . . ?
C21P C22P H22A 114.1 . . ?
C21P C22P H22B 114.1 . . ?
H22A C22P H22B 111.3 . . ?
O3P C23P N2P 131(2) . . ?
O3P C23P C24P 120.9(16) . . ?
N2P C23P C24P 107.3(14) . . ?
C23P C24P S2P 133.2(12) . . ?
C25P C24P S2P 125.4(14) . . ?
C25P C24P C23P 101.4(14) . . ?
C24P C25P S1P 126.5(14) . . ?
C24P C25P C26P 112.9(15) . . ?
C26P C25P S1P 120.6(13) . . ?
O4P C26P N2P 123.0(17) . . ?
O4P C26P C25P 130.0(17) . . ?
N2P C26P C25P 106.1(13) . . ?
N2P C27P H27P 109.2 . . ?
N2P C27P C28P 120.8(12) . . ?
N2P C27P C30P 118.3(13) . . ?
C28P C27P H27P 109.2 . . ?
C30P C27P H27P 109.2 . . ?
C30P C27P C28P 88.4(6) . . ?
C27P C28P H28A 114.1 . . ?
C27P C28P H28B 114.1 . . ?
H28A C28P H28B 111.3 . . ?
C29P C28P C27P 87.4(5) . . ?
C29P C28P H28A 114.1 . . ?
C29P C28P H28B 114.1 . . ?
C28P C29P H29A 113.9 . . ?
C28P C29P H29B 113.9 . . ?
H29A C29P H29B 111.1 . . ?
C30P C29P C28P 88.5(6) . . ?
C30P C29P H29A 113.9 . . ?
C30P C29P H29B 113.9 . . ?
C27P C30P H30A 114.1 . . ?
C27P C30P H30B 114.1 . . ?
C29P C30P C27P 87.5(5) . . ?
C29P C30P H30A 114.1 . . ?
C29P C30P H30B 114.1 . . ?
H30A C30P H30B 111.3 . . ?
C16R S1R C25R 95.8 . . ?
C17R S2R C24R 95.9 . . ?
C15R N1R C18R 110.2 . . ?
C15R N1R C19R 122.8 . . ?
C18R N1R C19R 126.7 . . ?
C23R N2R C26R 110.1 . . ?
C23R N2R C27R 122.8 . . ?
C26R N2R C27R 126.7 . . ?
O1R C15R N1R 126.6 . . ?
O1R C15R C16R 127.0 . . ?
N1R C15R C16R 106.4 . . ?
C15R C16R S1R 118.8 . . ?
C17R C16R S1R 132.6 . . ?
C17R C16R C15R 108.6 . . ?
C16R C17R S2R 131.6 . . ?
C16R C17R C18R 108.4 . . ?
C18R C17R S2R 120.0 . . ?
O2R C18R N1R 127.0 . . ?
O2R C18R C17R 126.7 . . ?
N1R C18R C17R 106.3 . . ?
N1R C19R H19R 108.3 . . ?
N1R C19R C20R 120.8 . . ?
N1R C19R C22R 120.5 . . ?
C20R C19R H19R 108.3 . . ?
C20R C19R C22R 88.8 . . ?
C22R C19R H19R 108.3 . . ?
C19R C20R H20C 114.2 . . ?
C19R C20R H20D 114.2 . . ?
C19R C20R C21R 86.9 . . ?
H20C C20R H20D 111.3 . . ?
C21R C20R H20C 114.2 . . ?
C21R C20R H20D 114.2 . . ?
C20R C21R H21C 113.9 . . ?
C20R C21R H21D 113.9 . . ?
H21C C21R H21D 111.1 . . ?
C22R C21R C20R 88.8 . . ?
C22R C21R H21C 113.9 . . ?
C22R C21R H21D 113.9 . . ?
C19R C22R H22C 114.1 . . ?
C19R C22R H22D 114.1 . . ?
C21R C22R C19R 87.1 . . ?
C21R C22R H22C 114.1 . . ?
C21R C22R H22D 114.1 . . ?
H22C C22R H22D 111.3 . . ?
O3R C23R N2R 126.6 . . ?
O3R C23R C24R 126.9 . . ?
N2R C23R C24R 106.4 . . ?
C23R C24R S2R 118.8 . . ?
C25R C24R S2R 132.5 . . ?
C25R C24R C23R 108.7 . . ?
C24R C25R S1R 131.6 . . ?
C24R C25R C26R 108.4 . . ?
C26R C25R S1R 120.0 . . ?
O4R C26R N2R 127.0 . . ?
O4R C26R C25R 126.6 . . ?
N2R C26R C25R 106.3 . . ?
N2R C27R H27R 108.4 . . ?
N2R C27R C28R 120.4 . . ?
N2R C27R C30R 120.9 . . ?
C28R C27R H27R 108.4 . . ?
C30R C27R H27R 108.4 . . ?
C30R C27R C28R 88.7 . . ?
C27R C28R H28C 114.1 . . ?
C27R C28R H28D 114.1 . . ?
H28C C28R H28D 111.3 . . ?
C29R C28R C27R 87.1 . . ?
C29R C28R H28C 114.1 . . ?
C29R C28R H28D 114.1 . . ?
C28R C29R H29C 113.9 . . ?
C28R C29R H29D 113.9 . . ?
C28R C29R C30R 88.7 . . ?
H29C C29R H29D 111.1 . . ?
C30R C29R H29C 113.9 . . ?
C30R C29R H29D 113.9 . . ?
C27R C30R C29R 87.0 . . ?
C27R C30R H30C 114.2 . . ?
C27R C30R H30D 114.2 . . ?
C29R C30R H30C 114.2 . . ?
C29R C30R H30D 114.2 . . ?
H30C C30R H30D 111.3 . . ?

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
Br1R C1R C2R C3R -0.4 . . . . ?
Br1R C1R C2R C7R -179.8 . . . . ?
Br1R C1R C14R C9R -178.9 . . . . ?
Br1R C1R C14R C13R 0.0 . . . . ?
C1R C2R C3R C4R -178.2 . . . . ?
C1R C2R C7R C6R 177.7 . . . . ?
C1R C2R C7R C8R -1.3 . . . . ?
C2R C1R C14R C9R 0.6 . . . . ?
C2R C1R C14R C13R 179.5 . . . . ?
C2R C3R C4R C5R 0.3 . . . . ?
C2R C7R C8R C9R 0.5 . . . . ?
C3R C2R C7R C6R -1.7 . . . . ?
C3R C2R C7R C8R 179.3 . . . . ?
C3R C4R C5R C6R -1.4 . . . . ?
C4R C5R C6R C7R 0.9 . . . . ?
C5R C6R C7R C2R 0.7 . . . . ?
C5R C6R C7R C8R 179.7 . . . . ?
C6R C7R C8R C9R -178.4 . . . . ?
C7R C2R C3R C4R 1.2 . . . . ?
C7R C8R C9R C10R -178.2 . . . . ?
C7R C8R C9R C14R 0.8 . . . . ?
C8R C9R C10R C11R 178.9 . . . . ?
C8R C9R C14R C1R -1.4 . . . . ?
C8R C9R C14R C13R 179.6 . . . . ?
C9R C10R C11R C12R 1.5 . . . . ?
C10R C9R C14R C1R 177.6 . . . . ?
C10R C9R C14R C13R -1.3 . . . . ?
C10R C11R C12R C13R -1.3 . . . . ?
C11R C12R C13R C14R -0.3 . . . . ?
C12R C13R C14R C1R -177.4 . . . . ?
C12R C13R C14R C9R 1.5 . . . . ?
C14R C1R C2R C3R -179.9 . . . . ?
C14R C1R C2R C7R 0.7 . . . . ?
C14R C9R C10R C11R -0.2 . . . . ?
Br1P C1P C2P C3P -10.7(16) . . . . ?
Br1P C1P C2P C7P 176.4(7) . . . . ?
Br1P C1P C14P C9P -176.9(7) . . . . ?
Br1P C1P C14P C13P 9.9(17) . . . . ?
Br1P C1P C17P S2P 45.6(16) . . . . ?
Br1P C1P C17P C16P 179.7(12) . . . . ?
Br1P C1P C17P C18P -78.7(19) . . . . ?
S1P C16P C17P S2P -2(2) . . . . ?
S1P C16P C17P C1P -129.7(14) . . . . ?
S1P C16P C17P C18P 114.0(15) . . . . ?
S1P C25P C26P O4P -5(3) . . . . ?
S1P C25P C26P N2P -174.0(11) . . . . ?
S2P C17P C18P O2P -60(2) . . . . ?
S2P C17P C18P N1P 126.9(18) . . . . ?
S2P C24P C25P S1P -1(2) . . . . ?
S2P C24P C25P C26P -180.0(13) . . . . ?
O1P C15P C16P S1P 56(3) . . . . ?
O1P C15P C16P C8P -56(3) . . . . ?
O1P C15P C16P C17P 180(2) . . . . ?
O3P C23P C24P S2P 3(3) . . . . ?
O3P C23P C24P C25P -177.2(16) . . . . ?
N1P C15P C16P S1P -134.9(16) . . . . ?
N1P C15P C16P C8P 112.4(19) . . . . ?
N1P C15P C16P C17P -11(2) . . . . ?
N1P C19P C20P C21P -139(2) . . . . ?
N1P C19P C22P C21P 138(2) . . . . ?
N2P C23P C24P S2P 173.8(14) . . . . ?
N2P C23P C24P C25P -6.8(17) . . . . ?
N2P C27P C28P C29P -143.7(15) . . . . ?
N2P C27P C30P C29P 145.9(14) . . . . ?
C1P C2P C3P C4P -172.4(15) . . . . ?
C1P C2P C7P C6P 173.6(13) . . . . ?
C1P C2P C7P C8P 1.7(13) . . . . ?
C1P C17P C18P O2P 65(2) . . . . ?
C1P C17P C18P N1P -109(2) . . . . ?
C2P C1P C14P C9P -54.2(14) . . . . ?
C2P C1P C14P C13P 132.6(12) . . . . ?
C2P C1P C17P S2P -75.4(15) . . . . ?
C2P C1P C17P C16P 58.7(17) . . . . ?
C2P C1P C17P C18P 160.3(17) . . . . ?
C2P C3P C4P C5P 0.0 . . . . ?
C2P C7P C8P C9P -54.4(13) . . . . ?
C2P C7P C8P C16P 58.9(16) . . . . ?
C3P C2P C7P C6P 0.0 . . . . ?
C3P C2P C7P C8P -171.8(13) . . . . ?
C3P C4P C5P C6P 0.0 . . . . ?
C4P C5P C6P C7P 0.0 . . . . ?
C5P C6P C7P C2P 0.0 . . . . ?
C5P C6P C7P C8P 171.1(14) . . . . ?
C6P C7P C8P C9P 134.1(11) . . . . ?
C6P C7P C8P C16P -112.6(14) . . . . ?
C7P C2P C3P C4P 0.0 . . . . ?
C7P C8P C9P C10P -133.7(11) . . . . ?
C7P C8P C9P C14P 52.5(13) . . . . ?
C7P C8P C16P S1P 77.6(15) . . . . ?
C7P C8P C16P C15P 178.0(18) . . . . ?
C7P C8P C16P C17P -55.8(19) . . . . ?
C8P C9P C10P C11P -173.4(15) . . . . ?
C8P C9P C14P C1P 0.5(12) . . . . ?
C8P C9P C14P C13P 174.3(13) . . . . ?
C8P C16P C17P S2P 127.0(16) . . . . ?
C8P C16P C17P C1P -1(2) . . . . ?
C8P C16P C17P C18P -117.1(17) . . . . ?
C9P C8P C16P S1P -167.8(11) . . . . ?
C9P C8P C16P C15P -67(2) . . . . ?
C9P C8P C16P C17P 58.8(18) . . . . ?
C9P C10P C11P C12P 0.0 . . . . ?
C10P C9P C14P C1P -173.8(13) . . . . ?
C10P C9P C14P C13P 0.0 . . . . ?
C10P C11P C12P C13P 0.0 . . . . ?
C11P C12P C13P C14P 0.0 . . . . ?
C12P C13P C14P C1P 172.7(15) . . . . ?
C12P C13P C14P C9P 0.0 . . . . ?
C14P C1P C2P C3P -133.8(11) . . . . ?
C14P C1P C2P C7P 53.3(14) . . . . ?
C14P C1P C17P S2P 167.6(11) . . . . ?
C14P C1P C17P C16P -58.3(17) . . . . ?
C14P C1P C17P C18P 43(2) . . . . ?
C14P C9P C10P C11P 0.0 . . . . ?
C15P N1P C18P O2P 178(2) . . . . ?
C15P N1P C18P C17P -10(3) . . . . ?
C15P N1P C19P C20P -139.2(19) . . . . ?
C15P N1P C19P C22P 124(2) . . . . ?
C15P C16P C17P S2P -110(2) . . . . ?
C15P C16P C17P C1P 122.5(19) . . . . ?
C15P C16P C17P C18P 6(2) . . . . ?
C16P S1P C25P C24P -38.5(17) . . . . ?
C16P S1P C25P C26P 140.9(14) . . . . ?
C16P C8P C9P C10P 112.2(14) . . . . ?
C16P C8P C9P C14P -61.7(14) . . . . ?
C16P C17P C18P O2P 175(2) . . . . ?
C16P C17P C18P N1P 2(2) . . . . ?
C17P S2P C24P C23P -141.9(17) . . . . ?
C17P S2P C24P C25P 38.8(18) . . . . ?
C17P C1P C2P C3P 111.3(14) . . . . ?
C17P C1P C2P C7P -61.6(14) . . . . ?
C17P C1P C14P C9P 60.5(14) . . . . ?
C17P C1P C14P C13P -112.7(15) . . . . ?
C18P N1P C15P O1P -179(3) . . . . ?
C18P N1P C15P C16P 13(3) . . . . ?
C18P N1P C19P C20P 37(3) . . . . ?
C18P N1P C19P C22P -60(3) . . . . ?
C19P N1P C15P O1P -2(3) . . . . ?
C19P N1P C15P C16P -169.4(17) . . . . ?
C19P N1P C18P O2P 2(4) . . . . ?
C19P N1P C18P C17P 174(2) . . . . ?
C19P C20P C21P C22P 25(2) . . . . ?
C20P C19P C22P C21P 25(2) . . . . ?
C20P C21P C22P C19P -25(2) . . . . ?
C22P C19P C20P C21P -25(2) . . . . ?
C23P N2P C26P O4P 179.8(17) . . . . ?
C23P N2P C26P C25P -10.3(17) . . . . ?
C23P N2P C27P C28P 47(2) . . . . ?
C23P N2P C27P C30P -60.0(19) . . . . ?
C23P C24P C25P S1P 180.0(12) . . . . ?
C23P C24P C25P C26P 0.5(17) . . . . ?
C24P S2P C17P C1P 92.0(15) . . . . ?
C24P S2P C17P C16P -34.5(17) . . . . ?
C24P S2P C17P C18P -141.5(17) . . . . ?
C24P C25P C26P O4P 174.4(17) . . . . ?
C24P C25P C26P N2P 5.5(18) . . . . ?
C25P S1P C16P C8P -91.8(14) . . . . ?
C25P S1P C16P C15P 156.7(14) . . . . ?
C25P S1P C16P C17P 37.0(15) . . . . ?
C26P N2P C23P O3P 179.8(18) . . . . ?
C26P N2P C23P C24P 10.7(17) . . . . ?
C26P N2P C27P C28P -133.6(17) . . . . ?
C26P N2P C27P C30P 119.9(17) . . . . ?
C27P N2P C23P O3P 0(3) . . . . ?
C27P N2P C23P C24P -169.4(13) . . . . ?
C27P N2P C26P O4P 0(3) . . . . ?
C27P N2P C26P C25P 169.8(15) . . . . ?
C27P C28P C29P C30P 21.3(14) . . . . ?
C28P C27P C30P C29P 21.3(14) . . . . ?
C28P C29P C30P C27P -21.4(14) . . . . ?
C30P C27P C28P C29P -21.3(14) . . . . ?
S1R C16R C17R S2R -0.5 . . . . ?
S1R C16R C17R C18R 180.0 . . . . ?
S1R C25R C26R O4R -1.3 . . . . ?
S1R C25R C26R N2R 178.4 . . . . ?
S2R C17R C18R O2R 1.3 . . . . ?
S2R C17R C18R N1R -178.4 . . . . ?
S2R C24R C25R S1R 0.6 . . . . ?
S2R C24R C25R C26R 180.0 . . . . ?
O1R C15R C16R S1R -2.8 . . . . ?
O1R C15R C16R C17R 177.2 . . . . ?
O3R C23R C24R S2R 2.8 . . . . ?
O3R C23R C24R C25R -177.1 . . . . ?
N1R C15R C16R S1R 178.8 . . . . ?
N1R C15R C16R C17R -1.3 . . . . ?
N1R C19R C20R C21R -147.1 . . . . ?
N1R C19R C22R C21R 147.5 . . . . ?
N2R C23R C24R S2R -178.8 . . . . ?
N2R C23R C24R C25R 1.2 . . . . ?
N2R C27R C28R C29R -147.5 . . . . ?
N2R C27R C30R C29R 147.0 . . . . ?
C15R N1R C18R O2R 178.4 . . . . ?
C15R N1R C18R C17R -2.0 . . . . ?
C15R N1R C19R C20R 41.4 . . . . ?
C15R N1R C19R C22R -67.4 . . . . ?
C15R C16R C17R S2R 179.5 . . . . ?
C15R C16R C17R C18R 0.1 . . . . ?
C16R S1R C25R C24R -0.4 . . . . ?
C16R S1R C25R C26R -179.8 . . . . ?
C16R C17R C18R O2R -179.2 . . . . ?
C16R C17R C18R N1R 1.2 . . . . ?
C17R S2R C24R C23R 179.6 . . . . ?
C17R S2R C24R C25R -0.4 . . . . ?
C18R N1R C15R O1R -176.4 . . . . ?
C18R N1R C15R C16R 2.0 . . . . ?
C18R N1R C19R C20R -131.1 . . . . ?
C18R N1R C19R C22R 120.1 . . . . ?
C19R N1R C15R O1R 10.0 . . . . ?
C19R N1R C15R C16R -171.6 . . . . ?
C19R N1R C18R O2R -8.3 . . . . ?
C19R N1R C18R C17R 171.3 . . . . ?
C19R C20R C21R C22R 21.8 . . . . ?
C20R C19R C22R C21R 21.9 . . . . ?
C20R C21R C22R C19R -21.7 . . . . ?
C22R C19R C20R C21R -21.7 . . . . ?
C23R N2R C26R O4R -178.4 . . . . ?
C23R N2R C26R C25R 1.9 . . . . ?
C23R N2R C27R C28R -124.1 . . . . ?
C23R N2R C27R C30R 127.1 . . . . ?
C23R C24R C25R S1R -179.5 . . . . ?
C23R C24R C25R C26R 0.0 . . . . ?
C24R S2R C17R C16R 0.4 . . . . ?
C24R S2R C17R C18R 179.8 . . . . ?
C24R C25R C26R O4R 179.2 . . . . ?
C24R C25R C26R N2R -1.1 . . . . ?
C25R S1R C16R C15R -179.6 . . . . ?
C25R S1R C16R C17R 0.4 . . . . ?
C26R N2R C23R O3R 176.4 . . . . ?
C26R N2R C23R C24R -2.0 . . . . ?
C26R N2R C27R C28R 48.3 . . . . ?
C26R N2R C27R C30R -60.5 . . . . ?
C27R N2R C23R O3R -10.1 . . . . ?
C27R N2R C23R C24R 171.6 . . . . ?
C27R N2R C26R O4R 8.4 . . . . ?
C27R N2R C26R C25R -171.3 . . . . ?
C27R C28R C29R C30R 21.8 . . . . ?
C28R C27R C30R C29R 21.8 . . . . ?
C28R C29R C30R C27R -21.8 . . . . ?
C30R C27R C28R C29R -21.8 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Thermal solid-state reaction at 20degC'
####################################################################### 
# 
# 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_22talb35_90c_dc49b_fzgrt_103d4h_0f
_database_code_depnum_ccdc_archive 'CCDC 2257544'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;        
0.364(C16 H14 N2 O4 S2), 0.364(C14 H9 Br), 0.636(C30 H23 Br N2 O4 S2)
;
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5260(10)
_cell_length_b                   11.8060(11)
_cell_length_c                   12.2903(11)
_cell_angle_alpha                63.453(4)
_cell_angle_beta                 78.220(4)
_cell_angle_gamma                61.190(3)
_cell_volume                     1310.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      24.663
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8710.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1340
1.00 0.00 -1.00 0.1070
0.00 1.00 0.00 0.0310
0.00 -1.00 0.00 0.0330
1.00 1.00 1.00 0.0300
-1.00 -1.00 -1.00 0.0440
-2.00 -1.00 -2.00 0.0470
1.00 0.00 1.00 0.0220
-1.00 0.00 -1.00 0.0480
1.00 -2.00 1.00 0.0250

_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3246
_reflns_number_total             4609
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     1122
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1331
_refine_ls_restrained_S_all      1.734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4123
_refine_ls_wR_factor_ref         0.4426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1R-Br1R \\sim C8R-Br2R \\sim C1P-Br1P
 with sigma of 0.005
 C8R-Br2R \\sim C1R-Br1R
 with sigma of 0.003
 C17R-C16R \\sim C25P-C24P \\sim C25R-C24R
 with sigma of 0.005
3. Restrained planarity
 S1R, O1R, O2R, N1R, C15R, C16R, C17R, C18R
 with sigma of 0.05
 S1P, S2P, O3P, O4P, N2P, C23P, C24P, C25P, C26P
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
Br1R \\sim Br2R \\sim C1R \\sim C2R \\sim C3R \\sim C4R \\sim C5R \\sim C6R
\\sim C7R \\sim C8R \\sim C9R \\sim C10R \\sim C11R \\sim C12R \\sim C13R \\sim
C14R: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
S1R \\sim O1R \\sim O2R \\sim N1R \\sim C15R \\sim C16R \\sim C17R \\sim C18R
\\sim C19R \\sim C20R \\sim C21R \\sim C22R: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Br1P \\sim S1P \\sim S2P \\sim O1P \\sim O2P \\sim N1P \\sim C15P \\sim C16P
\\sim C17P \\sim C18P \\sim C19P \\sim C20P \\sim C21P \\sim C22P \\sim C1P
\\sim C2P \\sim C3P \\sim C4P \\sim C5P \\sim C6P \\sim C7P \\sim C8P \\sim C9P
\\sim C10P \\sim C11P \\sim C12P \\sim C13P \\sim C14P \\sim O3P \\sim O4P
\\sim N2P \\sim C23P \\sim C24P \\sim C25P \\sim C26P \\sim C27P \\sim C28P
\\sim C29P \\sim C30P: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(Br1P) \\sim Ueq, Uanis(S1P) \\sim Ueq, Uanis(S2P) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2P) = Uanis(O2R)
Uanis(O1P) = Uanis(O1R)
5. Rigid body (RIGU) restrains
 Br1R, Br2R, C1R, C2R, C3R, C4R, C5R, C6R, C7R, C8R, C9R, C10R, C11R, C12R,
 C13R, C14R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1R, O1R, O2R, N1R, C15R, C16R, C17R, C18R, C19R, C20R, C21R, C22R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1P, S1P, S2P, O1P, O2P, N1P, C15P, C16P, C17P, C18P, C19P, C20P, C21P, C22P,
  C1P, C2P, C3P, C4P, C5P, C6P, C7P, C8P, C9P, C10P, C11P, C12P, C13P, C14P,
 O3P, O4P, N2P, C23P, C24P, C25P, C26P, C27P, C28P, C29P, C30P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Same fragment restrains
{C19R, C20R, C21R, C22R} sigma for 1-2: 0.005, 1-3: 0.04
as in
{C27P, C28P, C29P, C30P}
{O1R, O2R, N1R, C15R, C16R, C17R, C18R} sigma for 1-2: 0.005, 1-3: 0.04
as in
{O3P, O4P, N2P, C23P, C24P, C25P, C26P}
{O1R, O2R, N1R, C15R, C16R, C17R, C18R, C19R, C20R, C21R, C22R} sigma for 1-2:
0.005, 1-3: 0.04
as in
{O1P, O2P, N1P, C15P, C16P, C17P, C18P, C19P, C20P, C21P, C22P}
7. Others
 1*[Sof(C1R)+Sof(C2R)+Sof(C3R)+Sof(H3R)+Sof(C4R)+Sof(H4R)+Sof(C5R)+Sof(H5R)+
 Sof(C6R)+Sof(H6R)+Sof(C7R)+Sof(C8R)+Sof(C9R)+Sof(C10R)+Sof(H10R)+Sof(C11R)+
 Sof(H11R)+Sof(C12R)+Sof(H12R)+Sof(C13R)+Sof(H13R)+Sof(C14R)]+1*[Sof(Br1P)+
 Sof(S1P)+Sof(S2P)+Sof(O1P)+Sof(O2P)+Sof(N1P)+Sof(C15P)+Sof(C16P)+Sof(C17P)+
 Sof(C18P)+Sof(C19P)+Sof(H19P)+Sof(C20P)+Sof(H20A)+Sof(H20B)+Sof(C21P)+
 Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+Sof(H22B)+Sof(C1P)+Sof(C2P)+Sof(C3P)+
 Sof(H3P)+Sof(C4P)+Sof(H4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+Sof(H6P)+Sof(C7P)+
 Sof(C8P)+Sof(H8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(H11P)+Sof(C12P)+
 Sof(H12P)+Sof(C13P)+Sof(H13P)+Sof(C14P)+Sof(O3P)+Sof(O4P)+Sof(N2P)+Sof(C23P)+
 Sof(C24P)+Sof(C25P)+Sof(C26P)+Sof(C27P)+Sof(H27P)+Sof(C28P)+Sof(H28C)+
 Sof(H28D)+Sof(C29P)+Sof(H29C)+Sof(H29D)+Sof(C30P)+Sof(H30C)+Sof(H30D)+Sof(O1R)+
 Sof(O2R)+Sof(N1R)+Sof(C15R)+Sof(C16R)+Sof(C17R)+Sof(C18R)+Sof(C19R)+Sof(H19R)+
 Sof(C20R)+Sof(H20C)+Sof(H20D)+Sof(C21R)+Sof(H21C)+Sof(H21D)+Sof(C22R)+
 Sof(H22C)+Sof(H22D)+Sof(S1R)]+1*[Sof(Br1Q)+Sof(C1Q)+Sof(S2Q)+Sof(S3Q)+Sof(O3Q)+
 Sof(O4Q)+Sof(O5Q)+Sof(O6Q)+Sof(N2Q)+Sof(N3Q)+Sof(C2Q)+Sof(C3Q)+Sof(H3Q)+
 Sof(C4Q)+Sof(H4Q)+Sof(C5Q)+Sof(H5Q)+Sof(C6Q)+Sof(H6Q)+Sof(C7Q)+Sof(C8Q)+
 Sof(H8Q)+Sof(C9Q)+Sof(C10Q)+Sof(H10Q)+Sof(C11Q)+Sof(H11Q)+Sof(C12Q)+Sof(H12Q)+
 Sof(C13Q)+Sof(H13Q)+Sof(C14Q)+Sof(C23Q)+Sof(C24Q)+Sof(C25Q)+Sof(C26Q)+
 Sof(C27Q)+Sof(H27Q)+Sof(C28Q)+Sof(H28A)+Sof(H28B)+Sof(C29Q)+Sof(H29A)+
 Sof(H29B)+Sof(C30Q)+Sof(H30A)+Sof(H30B)+Sof(C31Q)+Sof(C32Q)+Sof(C33Q)+
 Sof(C34Q)+Sof(C35Q)+Sof(H35Q)+Sof(C36Q)+Sof(H36A)+Sof(H36B)+Sof(C37Q)+
 Sof(H37A)+Sof(H37B)+Sof(C38Q)+Sof(H38A)+Sof(H38B)+Sof(S2R)+Sof(O3R)+Sof(O4R)+
 Sof(N2R)+Sof(C23R)+Sof(C24R)+Sof(C25R)+Sof(C26R)+Sof(C27R)+Sof(H27R)+Sof(C28R)+
 Sof(H28E)+Sof(H28F)+Sof(C29R)+Sof(H29E)+Sof(H29F)+Sof(C30R)+Sof(H30E)+
 Sof(H30F)]=1 with esd of 0.0001
 1*[Sof(Br1P)+Sof(S1P)+Sof(S2P)+Sof(O1P)+Sof(O2P)+Sof(N1P)+Sof(C15P)+Sof(C16P)+
 Sof(C17P)+Sof(C18P)+Sof(C19P)+Sof(H19P)+Sof(C20P)+Sof(H20A)+Sof(H20B)+
 Sof(C21P)+Sof(H21A)+Sof(H21B)+Sof(C22P)+Sof(H22A)+Sof(H22B)+Sof(C1P)+Sof(C2P)+
 Sof(C3P)+Sof(H3P)+Sof(C4P)+Sof(H4P)+Sof(C5P)+Sof(H5P)+Sof(C6P)+Sof(H6P)+
 Sof(C7P)+Sof(C8P)+Sof(H8P)+Sof(C9P)+Sof(C10P)+Sof(H10P)+Sof(C11P)+Sof(H11P)+
 Sof(C12P)+Sof(H12P)+Sof(C13P)+Sof(H13P)+Sof(C14P)+Sof(O3P)+Sof(O4P)+Sof(N2P)+
 Sof(C23P)+Sof(C24P)+Sof(C25P)+Sof(C26P)+Sof(C27P)+Sof(H27P)+Sof(C28P)+
 Sof(H28C)+Sof(H28D)+Sof(C29P)+Sof(H29C)+Sof(H29D)+Sof(C30P)+Sof(H30C)+
 Sof(H30D)+Sof(O1R)+Sof(O2R)+Sof(N1R)+Sof(C15R)+Sof(C16R)+Sof(C17R)+Sof(C18R)+
 Sof(C19R)+Sof(H19R)+Sof(C20R)+Sof(H20C)+Sof(H20D)+Sof(C21R)+Sof(H21C)+
 Sof(H21D)+Sof(C22R)+Sof(H22C)+Sof(H22D)+Sof(S1R)]+1*[Sof(Br1Q)+Sof(C1Q)+
 Sof(S2Q)+Sof(S3Q)+Sof(O3Q)+Sof(O4Q)+Sof(O5Q)+Sof(O6Q)+Sof(N2Q)+Sof(N3Q)+
 Sof(C2Q)+Sof(C3Q)+Sof(H3Q)+Sof(C4Q)+Sof(H4Q)+Sof(C5Q)+Sof(H5Q)+Sof(C6Q)+
 Sof(H6Q)+Sof(C7Q)+Sof(C8Q)+Sof(H8Q)+Sof(C9Q)+Sof(C10Q)+Sof(H10Q)+Sof(C11Q)+
 Sof(H11Q)+Sof(C12Q)+Sof(H12Q)+Sof(C13Q)+Sof(H13Q)+Sof(C14Q)+Sof(C23Q)+
 Sof(C24Q)+Sof(C25Q)+Sof(C26Q)+Sof(C27Q)+Sof(H27Q)+Sof(C28Q)+Sof(H28A)+
 Sof(H28B)+Sof(C29Q)+Sof(H29A)+Sof(H29B)+Sof(C30Q)+Sof(H30A)+Sof(H30B)+
 Sof(C31Q)+Sof(C32Q)+Sof(C33Q)+Sof(C34Q)+Sof(C35Q)+Sof(H35Q)+Sof(C36Q)+
 Sof(H36A)+Sof(H36B)+Sof(C37Q)+Sof(H37A)+Sof(H37B)+Sof(C38Q)+Sof(H38A)+
 Sof(H38B)+Sof(S2R)+Sof(O3R)+Sof(O4R)+Sof(N2R)+Sof(C23R)+Sof(C24R)+Sof(C25R)+
 Sof(C26R)+Sof(C27R)+Sof(H27R)+Sof(C28R)+Sof(H28E)+Sof(H28F)+Sof(C29R)+
 Sof(H29E)+Sof(H29F)+Sof(C30R)+Sof(H30E)+Sof(H30F)]+1*[Sof(Br1R)+Sof(H8R)]+1*
 [Sof(Br2R)+Sof(H1R)]=1 with esd of 0.0001
 Sof(C1R)=Sof(C2R)=Sof(C3R)=Sof(H3R)=Sof(C4R)=Sof(H4R)=Sof(C5R)=Sof(H5R)=
 Sof(C6R)=Sof(H6R)=Sof(C7R)=Sof(C8R)=Sof(C9R)=Sof(C10R)=Sof(H10R)=Sof(C11R)=
 Sof(H11R)=Sof(C12R)=Sof(H12R)=Sof(C13R)=Sof(H13R)=Sof(C14R)=FVAR(1)
 Sof(O1R)=Sof(O2R)=Sof(N1R)=Sof(C15R)=Sof(C16R)=Sof(C17R)=Sof(C18R)=Sof(C19R)=
 Sof(H19R)=Sof(C20R)=Sof(H20C)=Sof(H20D)=Sof(C21R)=Sof(H21C)=Sof(H21D)=
 Sof(C22R)=Sof(H22C)=Sof(H22D)=Sof(S1R)=1-FVAR(2)
 Sof(S1P)=Sof(S2P)=Sof(O1P)=Sof(O2P)=Sof(N1P)=Sof(C15P)=Sof(C16P)=Sof(C17P)=
 Sof(C18P)=Sof(C19P)=Sof(H19P)=Sof(C20P)=Sof(H20A)=Sof(H20B)=Sof(C21P)=
 Sof(H21A)=Sof(H21B)=Sof(C22P)=Sof(H22A)=Sof(H22B)=Sof(O3P)=Sof(O4P)=Sof(N2P)=
 Sof(C23P)=Sof(C24P)=Sof(C25P)=Sof(C26P)=Sof(C27P)=Sof(H27P)=Sof(C28P)=
 Sof(H28C)=Sof(H28D)=Sof(C29P)=Sof(H29C)=Sof(H29D)=Sof(C30P)=Sof(H30C)=
 Sof(H30D)=0.5*FVAR(3)
 Sof(Br1P)=Sof(C1P)=Sof(C2P)=Sof(C3P)=Sof(H3P)=Sof(C4P)=Sof(H4P)=Sof(C5P)=
 Sof(H5P)=Sof(C6P)=Sof(H6P)=Sof(C7P)=Sof(C8P)=Sof(H8P)=Sof(C9P)=Sof(C10P)=
 Sof(H10P)=Sof(C11P)=Sof(H11P)=Sof(C12P)=Sof(H12P)=Sof(C13P)=Sof(H13P)=
 Sof(C14P)=FVAR(2)
 Sof(S2R)=Sof(O3R)=Sof(O4R)=Sof(N2R)=Sof(C23R)=Sof(C24R)=Sof(C25R)=Sof(C26R)=
 Sof(C27R)=Sof(H27R)=Sof(C28R)=Sof(H28E)=Sof(H28F)=Sof(C29R)=Sof(H29E)=
 Sof(H29F)=Sof(C30R)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(S2Q)=Sof(S3Q)=Sof(O3Q)=Sof(O4Q)=Sof(O5Q)=Sof(O6Q)=Sof(N2Q)=Sof(N3Q)=
 Sof(C23Q)=Sof(C24Q)=Sof(C25Q)=Sof(C26Q)=Sof(C27Q)=Sof(H27Q)=Sof(C28Q)=
 Sof(H28A)=Sof(H28B)=Sof(C29Q)=Sof(H29A)=Sof(H29B)=Sof(C30Q)=Sof(H30A)=
 Sof(H30B)=Sof(C31Q)=Sof(C32Q)=Sof(C33Q)=Sof(C34Q)=Sof(C35Q)=Sof(H35Q)=
 Sof(C36Q)=Sof(H36A)=Sof(H36B)=Sof(C37Q)=Sof(H37A)=Sof(H37B)=Sof(C38Q)=
 Sof(H38A)=Sof(H38B)=0.5*FVAR(4)
 Sof(Br1Q)=Sof(C1Q)=Sof(C2Q)=Sof(C3Q)=Sof(H3Q)=Sof(C4Q)=Sof(H4Q)=Sof(C5Q)=
 Sof(H5Q)=Sof(C6Q)=Sof(H6Q)=Sof(C7Q)=Sof(C8Q)=Sof(H8Q)=Sof(C9Q)=Sof(C10Q)=
 Sof(H10Q)=Sof(C11Q)=Sof(H11Q)=Sof(C12Q)=Sof(H12Q)=Sof(C13Q)=Sof(H13Q)=
 Sof(C14Q)=FVAR(3)
 Sof(Br1R)=Sof(H8R)=FVAR(4)
 Sof(Br2R)=Sof(H1R)=FVAR(5)
 Uiso(C1Q)=Uiso(S2Q)=Uiso(S3Q)=Uiso(O3Q)=Uiso(O4Q)=Uiso(O5Q)=Uiso(O6Q)=
 Uiso(N2Q)=Uiso(N3Q)=Uiso(C2Q)=Uiso(C3Q)=Uiso(C4Q)=Uiso(C5Q)=Uiso(C6Q)=
 Uiso(C7Q)=Uiso(C8Q)=Uiso(C9Q)=Uiso(C10Q)=Uiso(C11Q)=Uiso(C12Q)=Uiso(C13Q)=
 Uiso(C14Q)=Uiso(C23Q)=Uiso(C24Q)=Uiso(C25Q)=Uiso(C26Q)=Uiso(C27Q)=Uiso(C28Q)=
 Uiso(C29Q)=Uiso(C30Q)=Uiso(C31Q)=Uiso(C32Q)=Uiso(C33Q)=Uiso(C34Q)=Uiso(C35Q)=
 Uiso(C36Q)=Uiso(C37Q)=Uiso(C38Q)=FVAR(6)
8.a Free rotating group:
 C1Q(S2Q,S3Q,O3Q,O4Q,O5Q,O6Q,N2Q,N3Q,C2Q,C3Q,C4Q,C5Q,C6Q,C7Q,C8Q,C9Q,C10Q,C11Q,
 C12Q,C13Q,C14Q,C23Q,C24Q,C25Q,C26Q,C27Q,C28Q,C29Q,C30Q,C31Q,C32Q,C33Q,C34Q,
 C35Q,C36Q,C37Q,C38Q)
8.b Ternary CH refined with riding coordinates:
 C8Q(H8Q), C27Q(H27Q), C35Q(H35Q), C19P(H19P), C8P(H8P), C27P(H27P),
 C19R(H19R), C27R(H27R)
8.c Secondary CH2 refined with riding coordinates:
 C28Q(H28A,H28B), C29Q(H29A,H29B), C30Q(H30A,H30B), C36Q(H36A,H36B), C37Q(H37A,
 H37B), C38Q(H38A,H38B), C20P(H20A,H20B), C21P(H21A,H21B), C22P(H22A,H22B),
 C28P(H28C,H28D), C29P(H29C,H29D), C30P(H30C,H30D), C20R(H20C,H20D), C21R(H21C,
 H21D), C22R(H22C,H22D), C28R(H28E,H28F), C29R(H29E,H29F), C30R(H30E,H30F)
8.d Aromatic/amide H refined with riding coordinates:
 C3Q(H3Q), C4Q(H4Q), C5Q(H5Q), C6Q(H6Q), C10Q(H10Q), C11Q(H11Q), C12Q(H12Q),
 C13Q(H13Q), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C10P(H10P), C11P(H11P),
 C12P(H12P), C13P(H13P), C1R(H1R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R),
 C8R(H8R), C10R(H10R), C11R(H11R), C12R(H12R), C13R(H13R)
8.e Fitted hexagon refined as free rotating group:
 C9P(C10P,C11P,C12P,C13P,C14P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1R Br 0.7588(3) 0.7781(3) 0.7597(3) 0.0913(12) Uani 0.344(2) 1 d . U P A 4
Br2R Br 0.728(4) 0.247(4) 0.740(4) 0.072(7) Uani 0.0203(19) 1 d . U P B 5
Br1Q Br 0.7193(5) 0.7352(5) 0.8689(4) 0.0810(15) Uani 0.204(2) 1 d . . P C -3
C1Q C 0.7096(9) 0.5712(10) 0.8793(10) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
S2Q S 0.5118(11) 0.6098(15) 1.0511(11) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
S3Q S 0.5143(11) 0.3333(13) 1.0349(10) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
O3Q O 0.2488(11) 0.4835(17) 0.8648(14) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
O4Q O 0.2446(11) 0.8593(15) 0.8857(16) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
O5Q O 0.7995(13) 0.4905(16) 1.1364(12) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
O6Q O 0.8026(13) 0.1164(11) 1.1170(11) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
N2Q N 0.2161(9) 0.6942(16) 0.8571(13) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
N3Q N 0.8227(11) 0.2830(14) 1.1483(9) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C2Q C 0.8452(9) 0.4705(12) 0.8581(9) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
C3Q C 0.9626(10) 0.4803(14) 0.8482(12) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H3Q H 0.962132 0.559260 0.851691 0.077 Uiso 0.204(2) 1 calc R U P C -3
C4Q C 1.0793(9) 0.3744(17) 0.8334(13) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H4Q H 1.160217 0.379823 0.826649 0.077 Uiso 0.204(2) 1 calc R U P C -3
C5Q C 1.0788(9) 0.2605(16) 0.8285(12) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H5Q H 1.159744 0.187680 0.818185 0.077 Uiso 0.204(2) 1 calc R U P C -3
C6Q C 0.9611(10) 0.2506(13) 0.8384(11) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H6Q H 0.961607 0.171515 0.834918 0.077 Uiso 0.204(2) 1 calc R U P C -3
C7Q C 0.8448(9) 0.3558(11) 0.8531(9) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
C8Q C 0.7106(9) 0.3581(10) 0.8699(9) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H8Q H 0.714146 0.274141 0.865131 0.077 Uiso 0.204(2) 1 calc R U P C -3
C9Q C 0.6160(9) 0.4937(11) 0.7790(8) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
C10Q C 0.5307(11) 0.5095(13) 0.7005(9) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H10Q H 0.533521 0.428426 0.699142 0.077 Uiso 0.204(2) 1 calc R U P C -3
C11Q C 0.4434(11) 0.6423(14) 0.6261(10) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H11Q H 0.385993 0.654672 0.571946 0.077 Uiso 0.204(2) 1 calc R U P C -3
C12Q C 0.4410(11) 0.7572(12) 0.6316(10) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H12Q H 0.380266 0.849654 0.580946 0.077 Uiso 0.204(2) 1 calc R U P C -3
C13Q C 0.5264(11) 0.7417(10) 0.7106(10) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
H13Q H 0.522452 0.822926 0.712695 0.077 Uiso 0.204(2) 1 calc R U P C -3
C14Q C 0.6144(9) 0.6098(10) 0.7837(9) 0.064(2) Uiso 0.204(2) 1 d G U P C -3
C23Q C 0.2807(9) 0.5517(15) 0.8916(12) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C24Q C 0.3971(9) 0.5034(14) 0.9668(10) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C25Q C 0.3963(9) 0.6142(14) 0.9735(11) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C26Q C 0.2796(9) 0.7406(14) 0.9029(13) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C27Q C 0.0933(9) 0.7874(18) 0.7870(16) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H27Q H 0.067355 0.887442 0.771210 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C28Q C 0.0819(11) 0.7795(18) 0.6660(16) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H28A H 0.136549 0.684494 0.665320 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H28B H 0.095500 0.853331 0.591598 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C29Q C -0.0687(11) 0.815(2) 0.6968(19) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H29A H -0.099439 0.758041 0.681459 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H29B H -0.130535 0.916918 0.660990 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C30Q C -0.0265(9) 0.755(2) 0.8354(18) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H30A H -0.090490 0.812377 0.879826 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H30B H -0.002532 0.653625 0.882507 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C31Q C 0.7690(11) 0.4255(14) 1.1043(9) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C32Q C 0.6653(9) 0.4865(12) 1.0054(9) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C33Q C 0.6662(9) 0.3612(11) 0.9991(8) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C34Q C 0.7700(11) 0.2360(12) 1.0944(9) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
C35Q C 0.9302(13) 0.1885(16) 1.2383(10) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H35Q H 0.953224 0.087915 1.258683 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C36Q C 0.9177(15) 0.209(2) 1.3581(10) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H36A H 0.863013 0.307933 1.349519 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H36B H 0.891554 0.142902 1.429762 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C37Q C 1.0688(15) 0.163(2) 1.3494(12) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H37A H 1.123580 0.060589 1.395164 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H37B H 1.095746 0.220022 1.368901 0.077 Uiso 0.1022(10) 1 calc R U P C -3
C38Q C 1.0572(12) 0.2085(18) 1.2095(12) 0.064(2) Uiso 0.1022(10) 1 d G U P C -3
H38A H 1.042277 0.307311 1.158596 0.077 Uiso 0.1022(10) 1 calc R U P C -3
H38B H 1.129784 0.141979 1.177562 0.077 Uiso 0.1022(10) 1 calc R U P C -3
Br1P Br 0.8003(2) 0.8051(2) 0.6497(2) 0.0786(8) Uani 0.432(2) 1 d . U P D -2
S1P S 0.979(2) 0.3949(19) 0.4459(13) 0.058(3) Uani 0.2158(10) 1 d . U P D -2
S2P S 1.0078(17) 0.6545(18) 0.4596(11) 0.046(3) Uani 0.2158(10) 1 d . U P D -2
O1P O 0.717(5) 0.532(4) 0.352(4) 0.076(3) Uani 0.2158(10) 1 d D U P D -2
O2P O 0.732(7) 0.891(3) 0.391(5) 0.084(4) Uani 0.2158(10) 1 d D U P D -2
N1P N 0.702(3) 0.735(3) 0.345(2) 0.062(3) Uani 0.2158(10) 1 d D U P D -2
C15P C 0.741(3) 0.592(3) 0.396(3) 0.064(3) Uani 0.2158(10) 1 d D U P D -2
C16P C 0.829(3) 0.528(2) 0.509(2) 0.059(2) Uani 0.2158(10) 1 d D U P D -2
C17P C 0.845(3) 0.638(3) 0.510(2) 0.058(2) Uani 0.2158(10) 1 d D U P D -2
C18P C 0.752(3) 0.774(2) 0.411(3) 0.061(3) Uani 0.2158(10) 1 d D U P D -2
C19P C 0.595(3) 0.850(3) 0.259(3) 0.063(4) Uani 0.2158(10) 1 d D U P D -2
H19P H 0.595148 0.943094 0.235384 0.075 Uiso 0.2158(10) 1 calc R U P D -2
C20P C 0.591(3) 0.826(6) 0.146(3) 0.064(6) Uani 0.2158(10) 1 d D U P D -2
H20A H 0.641868 0.726337 0.155952 0.077 Uiso 0.2158(10) 1 calc R U P D -2
H20B H 0.614118 0.889698 0.068730 0.077 Uiso 0.2158(10) 1 calc R U P D -2
C21P C 0.438(3) 0.876(6) 0.165(4) 0.066(6) Uani 0.2158(10) 1 d D U P D -2
H21A H 0.382414 0.973963 0.108760 0.079 Uiso 0.2158(10) 1 calc R U P D -2
H21B H 0.407218 0.809641 0.166645 0.079 Uiso 0.2158(10) 1 calc R U P D -2
C22P C 0.456(3) 0.861(6) 0.291(3) 0.065(5) Uani 0.2158(10) 1 d D U P D -2
H22A H 0.394071 0.945552 0.307286 0.078 Uiso 0.2158(10) 1 calc R U P D -2
H22B H 0.455057 0.774270 0.357901 0.078 Uiso 0.2158(10) 1 calc R U P D -2
C1P C 0.7928(16) 0.6516(17) 0.6334(13) 0.0593(19) Uani 0.432(2) 1 d . U P D -2
C2P C 0.8788(17) 0.5098(18) 0.7269(16) 0.064(2) Uani 0.432(2) 1 d . U P D -2
C3P C 0.977(2) 0.482(2) 0.8065(17) 0.068(3) Uani 0.432(2) 1 d . U P D -2
H3P H 0.986066 0.555476 0.811512 0.082 Uiso 0.432(2) 1 calc R U P D -2
C4P C 1.062(2) 0.326(3) 0.880(2) 0.068(3) Uani 0.432(2) 1 d . U P D -2
H4P H 1.126029 0.300577 0.935297 0.082 Uiso 0.432(2) 1 calc R U P D -2
C5P C 1.052(3) 0.220(2) 0.8716(19) 0.066(3) Uani 0.432(2) 1 d . U P D -2
H5P H 1.111201 0.123931 0.914625 0.079 Uiso 0.432(2) 1 calc R U P D -2
C6P C 0.954(2) 0.257(2) 0.7997(18) 0.071(3) Uani 0.432(2) 1 d . U P D -2
H6P H 0.938495 0.184345 0.799919 0.085 Uiso 0.432(2) 1 calc R U P D -2
C7P C 0.8740(18) 0.3980(18) 0.7253(16) 0.064(2) Uani 0.432(2) 1 d . U P D -2
C8P C 0.7765(15) 0.4429(17) 0.6259(14) 0.060(2) Uani 0.432(2) 1 d . U P D -2
H8P H 0.770685 0.362562 0.622802 0.072 Uiso 0.432(2) 1 calc R U P D -2
C9P C 0.6484(10) 0.5540(11) 0.6410(12) 0.060(2) Uani 0.432(2) 1 d G U P D -2
C10P C 0.5290(13) 0.5540(14) 0.6363(15) 0.064(3) Uani 0.432(2) 1 d G U P D -2
H10P H 0.528555 0.473839 0.636049 0.077 Uiso 0.432(2) 1 calc R U P D -2
C11P C 0.4101(10) 0.6713(16) 0.632(2) 0.071(4) Uani 0.432(2) 1 d G U P D -2
H11P H 0.328458 0.671261 0.628691 0.085 Uiso 0.432(2) 1 calc R U P D -2
C12P C 0.4107(10) 0.7886(13) 0.632(2) 0.069(4) Uani 0.432(2) 1 d G U P D -2
H12P H 0.329463 0.868712 0.629287 0.083 Uiso 0.432(2) 1 calc R U P D -2
C13P C 0.5302(13) 0.7886(11) 0.6370(15) 0.068(4) Uani 0.432(2) 1 d G U P D -2
H13P H 0.530565 0.868742 0.637240 0.081 Uiso 0.432(2) 1 calc R U P D -2
C14P C 0.6490(10) 0.6713(13) 0.6414(13) 0.059(2) Uani 0.432(2) 1 d G U P D -2
O3P O 1.305(3) 0.453(3) 0.630(2) 0.035(5) Uani 0.2158(10) 1 d D U P D -2
O4P O 1.247(3) 0.109(3) 0.600(2) 0.051(5) Uani 0.2158(10) 1 d D U P D -2
N2P N 1.309(3) 0.253(2) 0.635(2) 0.041(3) Uani 0.2158(10) 1 d D U P D -2
C23P C 1.258(3) 0.395(2) 0.6042(18) 0.042(4) Uani 0.2158(10) 1 d D U P D -2
C24P C 1.129(2) 0.468(3) 0.5298(15) 0.045(3) Uani 0.2158(10) 1 d D U P D -2
C25P C 1.113(2) 0.362(3) 0.5215(15) 0.047(3) Uani 0.2158(10) 1 d D U P D -2
C26P C 1.230(3) 0.222(2) 0.5900(19) 0.043(4) Uani 0.2158(10) 1 d D U P D -2
C27P C 1.422(4) 0.178(5) 0.710(3) 0.048(4) Uani 0.2158(10) 1 d D U P D -2
H27P H 1.444200 0.076007 0.737296 0.057 Uiso 0.2158(10) 1 calc R U P D -2
C28P C 1.436(3) 0.189(4) 0.828(3) 0.048(5) Uani 0.2158(10) 1 d D U P D -2
H28C H 1.414332 0.123391 0.903913 0.058 Uiso 0.2158(10) 1 calc R U P D -2
H28D H 1.391317 0.286740 0.823671 0.058 Uiso 0.2158(10) 1 calc R U P D -2
C29P C 1.589(3) 0.135(4) 0.800(3) 0.051(5) Uani 0.2158(10) 1 d D U P D -2
H29C H 1.629279 0.186229 0.811424 0.061 Uiso 0.2158(10) 1 calc R U P D -2
H29D H 1.641719 0.030946 0.842552 0.061 Uiso 0.2158(10) 1 calc R U P D -2
C30P C 1.553(4) 0.184(5) 0.668(3) 0.051(5) Uani 0.2158(10) 1 d D U P D -2
H30C H 1.543636 0.280712 0.615357 0.061 Uiso 0.2158(10) 1 calc R U P D -2
H30D H 1.612631 0.116558 0.631587 0.061 Uiso 0.2158(10) 1 calc R U P D -2
O1R O 0.7033(18) 0.5101(17) 0.3934(14) 0.076(3) Uani 0.568(2) 1 d D U P D 1
O2R O 0.743(2) 0.8849(16) 0.3729(17) 0.084(4) Uani 0.568(2) 1 d D U P D 1
N1R N 0.6901(15) 0.7229(14) 0.3669(13) 0.082(3) Uani 0.568(2) 1 d D U P D 1
C15R C 0.7480(16) 0.5785(16) 0.4052(12) 0.081(3) Uani 0.568(2) 1 d D U P D 1
C16R C 0.8827(15) 0.5151(17) 0.4673(10) 0.084(3) Uani 0.568(2) 1 d D U P D 1
C17R C 0.8949(14) 0.6299(18) 0.4613(8) 0.083(3) Uani 0.568(2) 1 d D U P D 1
C18R C 0.7710(16) 0.7640(17) 0.3966(13) 0.080(3) Uani 0.568(2) 1 d D U P D 1
C19R C 0.579(2) 0.843(2) 0.289(2) 0.091(4) Uani 0.568(2) 1 d D U P D 1
H19R H 0.569786 0.932411 0.287678 0.109 Uiso 0.568(2) 1 calc R U P D 1
C20R C 0.576(2) 0.859(2) 0.1569(19) 0.092(5) Uani 0.568(2) 1 d D U P D 1
H20C H 0.623081 0.767892 0.147426 0.110 Uiso 0.568(2) 1 calc R U P D 1
H20D H 0.603956 0.929929 0.094612 0.110 Uiso 0.568(2) 1 calc R U P D 1
C21R C 0.422(2) 0.914(2) 0.169(2) 0.093(5) Uani 0.568(2) 1 d D U P D 1
H21C H 0.370856 1.018207 0.135824 0.112 Uiso 0.568(2) 1 calc R U P D 1
H21D H 0.385472 0.871718 0.139638 0.112 Uiso 0.568(2) 1 calc R U P D 1
C22R C 0.444(2) 0.844(4) 0.3071(19) 0.094(5) Uani 0.568(2) 1 d D U P D 1
H22C H 0.380090 0.904282 0.349234 0.112 Uiso 0.568(2) 1 calc R U P D 1
H22D H 0.447921 0.748613 0.346033 0.112 Uiso 0.568(2) 1 calc R U P D 1
S1R S 1.0125(7) 0.6390(8) 0.5084(6) 0.065(2) Uani 0.568(2) 1 d . U P D 1
S2R S 0.5292(4) 0.6287(4) 1.0157(3) 0.0964(12) Uani 0.796(2) 1 d . . P C 1
O3R O 0.1934(10) 0.5707(18) 0.8606(9) 0.155(6) Uani 0.796(2) 1 d . . P C 1
O4R O 0.2696(14) 0.8957(9) 0.9011(8) 0.152(6) Uani 0.796(2) 1 d . . P C 1
N2R N 0.2053(12) 0.7774(16) 0.8604(11) 0.124(5) Uani 0.796(2) 1 d . . P C 1
C23R C 0.2385(14) 0.635(3) 0.8837(11) 0.124(7) Uani 0.796(2) 1 d . . P C 1
C24R C 0.3721(11) 0.5424(13) 0.9544(10) 0.087(3) Uani 0.796(2) 1 d D . P C 1
C25R C 0.3947(12) 0.6464(11) 0.9588(10) 0.088(3) Uani 0.796(2) 1 d D . P C 1
C26R C 0.2901(16) 0.7827(15) 0.9074(11) 0.106(5) Uani 0.796(2) 1 d . . P C 1
C27R C 0.0916(14) 0.891(3) 0.7811(13) 0.251(19) Uani 0.796(2) 1 d . . P C 1
H27R H 0.091650 0.976336 0.778705 0.301 Uiso 0.796(2) 1 calc R U P C 1
C28R C 0.0677(9) 0.9323(13) 0.6587(8) 0.080(3) Uani 0.796(2) 1 d . . P C 1
H28E H 0.091685 0.852381 0.637014 0.096 Uiso 0.796(2) 1 calc R U P C 1
H28F H 0.106985 0.995211 0.601296 0.096 Uiso 0.796(2) 1 calc R U P C 1
C29R C -0.0796(9) 1.0101(11) 0.6773(9) 0.075(3) Uani 0.796(2) 1 d . . P C 1
H29E H -0.135975 0.993721 0.640687 0.090 Uiso 0.796(2) 1 calc R U P C 1
H29F H -0.111978 1.112207 0.654769 0.090 Uiso 0.796(2) 1 calc R U P C 1
C30R C -0.0520(8) 0.9185(12) 0.8131(8) 0.078(3) Uani 0.796(2) 1 d . . P C 1
H30E H -0.093564 0.971437 0.865499 0.094 Uiso 0.796(2) 1 calc R U P C 1
H30F H -0.067873 0.834114 0.843660 0.094 Uiso 0.796(2) 1 calc R U P C 1
C1R C 0.753(2) 0.622(2) 0.754(2) 0.075(3) Uani 0.364(2) 1 d . U P E 1
H1R H 0.761539 0.702307 0.745417 0.090 Uiso 0.0203(19) 1 calc R U P B 1
C2R C 0.639(2) 0.643(2) 0.718(2) 0.071(3) Uani 0.364(2) 1 d . U P E 1
C3R C 0.528(3) 0.784(3) 0.668(3) 0.069(4) Uani 0.364(2) 1 d . U P E 1
H3R H 0.534201 0.860095 0.669581 0.083 Uiso 0.364(2) 1 calc R U P E 1
C4R C 0.427(3) 0.809(3) 0.625(3) 0.074(4) Uani 0.364(2) 1 d . U P E 1
H4R H 0.360116 0.903636 0.591711 0.088 Uiso 0.364(2) 1 calc R U P E 1
C5R C 0.409(3) 0.695(3) 0.625(3) 0.074(4) Uani 0.364(2) 1 d . U P E 1
H5R H 0.328134 0.714279 0.597102 0.088 Uiso 0.364(2) 1 calc R U P E 1
C6R C 0.512(3) 0.558(3) 0.667(3) 0.072(4) Uani 0.364(2) 1 d . U P E 1
H6R H 0.502008 0.483817 0.664997 0.086 Uiso 0.364(2) 1 calc R U P E 1
C7R C 0.630(2) 0.527(2) 0.713(2) 0.069(3) Uani 0.364(2) 1 d . U P E 1
C8R C 0.740(2) 0.398(2) 0.756(2) 0.072(3) Uani 0.364(2) 1 d . U P E 1
H8R H 0.737680 0.320085 0.752942 0.086 Uiso 0.344(2) 1 calc R U P A 1
C9R C 0.851(2) 0.374(2) 0.801(2) 0.072(3) Uani 0.364(2) 1 d . U P E 1
C10R C 0.991(3) 0.214(3) 0.870(3) 0.077(4) Uani 0.364(2) 1 d . U P E 1
H10R H 0.992948 0.123798 0.896010 0.093 Uiso 0.364(2) 1 calc R U P E 1
C11R C 1.089(3) 0.228(4) 0.884(2) 0.075(4) Uani 0.364(2) 1 d . U P E 1
H11R H 1.173852 0.149992 0.892554 0.090 Uiso 0.364(2) 1 calc R U P E 1
C12R C 1.086(3) 0.347(3) 0.888(3) 0.074(4) Uani 0.364(2) 1 d . U P E 1
H12R H 1.161513 0.345682 0.909492 0.089 Uiso 0.364(2) 1 calc R U P E 1
C13R C 0.984(3) 0.447(3) 0.863(2) 0.075(3) Uani 0.364(2) 1 d . U P E 1
H13R H 0.979266 0.518561 0.882546 0.089 Uiso 0.364(2) 1 calc R U P E 1
C14R C 0.859(2) 0.488(3) 0.805(2) 0.074(3) Uani 0.364(2) 1 d . U P E 1


_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
Br1Q C1Q 1.940(11) . ?
C1Q C2Q 1.4983 . ?
C1Q C14Q 1.5355 . ?
C1Q C32Q 1.5634 . ?
S2Q C25Q 1.7588 . ?
S2Q C32Q 1.8454 . ?
S3Q C24Q 1.7038 . ?
S3Q C33Q 1.8655 . ?
O3Q C23Q 1.2093 . ?
O4Q C26Q 1.1812 . ?
O5Q C31Q 1.2060 . ?
O6Q C34Q 1.1790 . ?
N2Q C23Q 1.3596 . ?
N2Q C26Q 1.4084 . ?
N2Q C27Q 1.4506 . ?
N3Q C31Q 1.3506 . ?
N3Q C34Q 1.3919 . ?
N3Q C35Q 1.4587 . ?
C2Q C3Q 1.3884 . ?
C2Q C7Q 1.3849 . ?
C3Q H3Q 0.9500 . ?
C3Q C4Q 1.3740 . ?
C4Q H4Q 0.9500 . ?
C4Q C5Q 1.3753 . ?
C5Q H5Q 0.9500 . ?
C5Q C6Q 1.3939 . ?
C6Q H6Q 0.9500 . ?
C6Q C7Q 1.3667 . ?
C7Q C8Q 1.5073 . ?
C8Q H8Q 1.0000 . ?
C8Q C9Q 1.4885 . ?
C8Q C33Q 1.5763 . ?
C9Q C10Q 1.4087 . ?
C9Q C14Q 1.3874 . ?
C10Q H10Q 0.9500 . ?
C10Q C11Q 1.3712 . ?
C11Q H11Q 0.9500 . ?
C11Q C12Q 1.3747 . ?
C12Q H12Q 0.9500 . ?
C12Q C13Q 1.4150 . ?
C13Q H13Q 0.9500 . ?
C13Q C14Q 1.3640 . ?
C23Q C24Q 1.5095 . ?
C24Q C25Q 1.3419 . ?
C25Q C26Q 1.4745 . ?
C27Q H27Q 1.0000 . ?
C27Q C28Q 1.5669 . ?
C27Q C30Q 1.5389 . ?
C28Q H28A 0.9900 . ?
C28Q H28B 0.9900 . ?
C28Q C29Q 1.5830 . ?
C29Q H29A 0.9900 . ?
C29Q H29B 0.9900 . ?
C29Q C30Q 1.6038 . ?
C30Q H30A 0.9900 . ?
C30Q H30B 0.9900 . ?
C31Q C32Q 1.5521 . ?
C32Q C33Q 1.5110 . ?
C33Q C34Q 1.5187 . ?
C35Q H35Q 1.0000 . ?
C35Q C36Q 1.5638 . ?
C35Q C38Q 1.5398 . ?
C36Q H36A 0.9900 . ?
C36Q H36B 0.9900 . ?
C36Q C37Q 1.5499 . ?
C37Q H37A 0.9900 . ?
C37Q H37B 0.9900 . ?
C37Q C38Q 1.5693 . ?
C38Q H38A 0.9900 . ?
C38Q H38B 0.9900 . ?
Br1P C1P 1.953(17) . ?
S1P C16P 1.99(4) . ?
S1P C25P 1.75(3) . ?
S2P C17P 1.93(3) . ?
S2P C24P 1.84(3) . ?
O1P C15P 1.217(11) . ?
O2P C18P 1.203(11) . ?
N1P C15P 1.374(12) . ?
N1P C18P 1.403(13) . ?
N1P C19P 1.45(2) . ?
C15P C16P 1.552(14) . ?
C16P C17P 1.398(12) . ?
C16P C8P 1.55(3) . ?
C17P C18P 1.529(13) . ?
C17P C1P 1.56(3) . ?
C19P H19P 1.0000 . ?
C19P C20P 1.561(15) . ?
C19P C22P 1.523(14) . ?
C20P H20A 0.9900 . ?
C20P H20B 0.9900 . ?
C20P C21P 1.576(14) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C21P C22P 1.527(15) . ?
C22P H22A 0.9900 . ?
C22P H22B 0.9900 . ?
C1P C2P 1.50(2) . ?
C1P C14P 1.547(18) . ?
C2P C3P 1.47(3) . ?
C2P C7P 1.36(2) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.52(3) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.36(3) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.36(3) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.40(3) . ?
C7P C8P 1.56(2) . ?
C8P H8P 1.0000 . ?
C8P C9P 1.474(18) . ?
C9P C10P 1.3900 . ?
C9P C14P 1.3900 . ?
C10P H10P 0.9500 . ?
C10P C11P 1.3900 . ?
C11P H11P 0.9500 . ?
C11P C12P 1.3900 . ?
C12P H12P 0.9500 . ?
C12P C13P 1.3900 . ?
C13P H13P 0.9500 . ?
C13P C14P 1.3900 . ?
O3P C23P 1.217(11) . ?
O4P C26P 1.204(11) . ?
N2P C23P 1.374(12) . ?
N2P C26P 1.404(13) . ?
N2P C27P 1.41(4) . ?
C23P C24P 1.552(14) . ?
C24P C25P 1.398(12) . ?
C25P C26P 1.528(13) . ?
C27P H27P 1.0000 . ?
C27P C28P 1.561(15) . ?
C27P C30P 1.523(14) . ?
C28P H28C 0.9900 . ?
C28P H28D 0.9900 . ?
C28P C29P 1.576(14) . ?
C29P H29C 0.9900 . ?
C29P H29D 0.9900 . ?
C29P C30P 1.527(15) . ?
C30P H30C 0.9900 . ?
C30P H30D 0.9900 . ?
O1R C15R 1.215(11) . ?
O2R C18R 1.204(11) . ?
N1R C15R 1.373(11) . ?
N1R C18R 1.404(13) . ?
N1R C19R 1.450(19) . ?
C15R C16R 1.551(14) . ?
C16R C17R 1.397(12) . ?
C16R S1R 1.549(17) 2_766 ?
C17R C18R 1.528(13) . ?
C17R S1R 1.643(18) . ?
C19R H19R 1.0000 . ?
C19R C20R 1.560(15) . ?
C19R C22R 1.522(14) . ?
C20R H20C 0.9900 . ?
C20R H20D 0.9900 . ?
C20R C21R 1.576(14) . ?
C21R H21C 0.9900 . ?
C21R H21D 0.9900 . ?
C21R C22R 1.527(15) . ?
C22R H22C 0.9900 . ?
C22R H22D 0.9900 . ?
S2R C24R 1.674(12) 2_667 ?
S2R C25R 1.714(12) . ?
O3R C23R 1.25(2) . ?
O4R C26R 1.205(18) . ?
N2R C23R 1.43(2) . ?
N2R C26R 1.27(2) . ?
N2R C27R 1.457(19) . ?
C23R C24R 1.548(19) . ?
C24R C25R 1.396(12) . ?
C25R C26R 1.405(17) . ?
C27R H27R 1.0000 . ?
C27R C28R 1.399(18) . ?
C27R C30R 1.53(2) . ?
C28R H28E 0.9900 . ?
C28R H28F 0.9900 . ?
C28R C29R 1.518(13) . ?
C29R H29E 0.9900 . ?
C29R H29F 0.9900 . ?
C29R C30R 1.525(13) . ?
C30R H30E 0.9900 . ?
C30R H30F 0.9900 . ?
C1R H1R 0.9500 . ?
C1R C2R 1.36(3) . ?
C1R C14R 1.40(3) . ?
C2R C3R 1.46(3) . ?
C2R C7R 1.44(3) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.22(4) . ?
C4R H4R 0.9500 . ?
C4R C5R 1.45(3) . ?
C5R H5R 0.9500 . ?
C5R C6R 1.40(3) . ?
C6R H6R 0.9500 . ?
C6R C7R 1.40(3) . ?
C7R C8R 1.38(3) . ?
C8R H8R 0.9500 . ?
C8R C9R 1.35(3) . ?
C9R C10R 1.75(4) . ?
C9R C14R 1.42(3) . ?
C10R H10R 0.9500 . ?
C10R C11R 1.28(4) . ?
C11R H11R 0.9500 . ?
C11R C12R 1.41(4) . ?
C12R H12R 0.9500 . ?
C12R C13R 1.16(4) . ?
C13R H13R 0.9500 . ?
C13R C14R 1.50(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2Q C1Q Br1Q 108.1(4) . . ?
C2Q C1Q C14Q 108.4 . . ?
C2Q C1Q C32Q 106.4 . . ?
C14Q C1Q Br1Q 112.3(4) . . ?
C14Q C1Q C32Q 106.5 . . ?
C32Q C1Q Br1Q 114.8(5) . . ?
C25Q S2Q C32Q 98.9 . . ?
C24Q S3Q C33Q 100.0 . . ?
C23Q N2Q C26Q 111.6 . . ?
C23Q N2Q C27Q 124.8 . . ?
C26Q N2Q C27Q 123.5 . . ?
C31Q N3Q C34Q 113.2 . . ?
C31Q N3Q C35Q 123.3 . . ?
C34Q N3Q C35Q 123.5 . . ?
C3Q C2Q C1Q 127.3 . . ?
C7Q C2Q C1Q 111.8 . . ?
C7Q C2Q C3Q 120.8 . . ?
C2Q C3Q H3Q 120.4 . . ?
C4Q C3Q C2Q 119.2 . . ?
C4Q C3Q H3Q 120.4 . . ?
C3Q C4Q H4Q 120.0 . . ?
C3Q C4Q C5Q 119.9 . . ?
C5Q C4Q H4Q 120.0 . . ?
C4Q C5Q H5Q 119.5 . . ?
C4Q C5Q C6Q 120.9 . . ?
C6Q C5Q H5Q 119.5 . . ?
C5Q C6Q H6Q 120.4 . . ?
C7Q C6Q C5Q 119.3 . . ?
C7Q C6Q H6Q 120.4 . . ?
C2Q C7Q C8Q 114.3 . . ?
C6Q C7Q C2Q 119.9 . . ?
C6Q C7Q C8Q 125.8 . . ?
C7Q C8Q H8Q 112.0 . . ?
C7Q C8Q C33Q 104.3 . . ?
C9Q C8Q C7Q 109.0 . . ?
C9Q C8Q H8Q 112.0 . . ?
C9Q C8Q C33Q 107.1 . . ?
C33Q C8Q H8Q 112.0 . . ?
C10Q C9Q C8Q 126.5 . . ?
C14Q C9Q C8Q 111.7 . . ?
C14Q C9Q C10Q 121.7 . . ?
C9Q C10Q H10Q 120.1 . . ?
C11Q C10Q C9Q 119.8 . . ?
C11Q C10Q H10Q 120.1 . . ?
C10Q C11Q H11Q 120.8 . . ?
C10Q C11Q C12Q 118.5 . . ?
C12Q C11Q H11Q 120.8 . . ?
C11Q C12Q H12Q 119.1 . . ?
C11Q C12Q C13Q 121.8 . . ?
C13Q C12Q H12Q 119.1 . . ?
C12Q C13Q H13Q 120.1 . . ?
C14Q C13Q C12Q 119.9 . . ?
C14Q C13Q H13Q 120.1 . . ?
C9Q C14Q C1Q 114.0 . . ?
C13Q C14Q C1Q 127.5 . . ?
C13Q C14Q C9Q 118.3 . . ?
O3Q C23Q N2Q 125.9 . . ?
O3Q C23Q C24Q 129.7 . . ?
N2Q C23Q C24Q 104.4 . . ?
C23Q C24Q S3Q 125.7 . . ?
C25Q C24Q S3Q 123.8 . . ?
C25Q C24Q C23Q 110.4 . . ?
C24Q C25Q S2Q 126.8 . . ?
C24Q C25Q C26Q 106.6 . . ?
C26Q C25Q S2Q 126.6 . . ?
O4Q C26Q N2Q 125.4 . . ?
O4Q C26Q C25Q 127.6 . . ?
N2Q C26Q C25Q 107.0 . . ?
N2Q C27Q H27Q 109.5 . . ?
N2Q C27Q C28Q 119.4 . . ?
N2Q C27Q C30Q 118.4 . . ?
C28Q C27Q H27Q 109.5 . . ?
C30Q C27Q H27Q 109.5 . . ?
C30Q C27Q C28Q 88.9 . . ?
C27Q C28Q H28A 114.0 . . ?
C27Q C28Q H28B 114.0 . . ?
C27Q C28Q C29Q 87.7 . . ?
H28A C28Q H28B 111.2 . . ?
C29Q C28Q H28A 114.0 . . ?
C29Q C28Q H28B 114.0 . . ?
C28Q C29Q H29A 114.3 . . ?
C28Q C29Q H29B 114.3 . . ?
C28Q C29Q C30Q 86.1 . . ?
H29A C29Q H29B 111.5 . . ?
C30Q C29Q H29A 114.3 . . ?
C30Q C29Q H29B 114.3 . . ?
C27Q C30Q C29Q 87.9 . . ?
C27Q C30Q H30A 114.0 . . ?
C27Q C30Q H30B 114.0 . . ?
C29Q C30Q H30A 114.0 . . ?
C29Q C30Q H30B 114.0 . . ?
H30A C30Q H30B 111.2 . . ?
O5Q C31Q N3Q 125.2 . . ?
O5Q C31Q C32Q 127.5 . . ?
N3Q C31Q C32Q 107.3 . . ?
C1Q C32Q S2Q 109.3 . . ?
C31Q C32Q C1Q 109.4 . . ?
C31Q C32Q S2Q 104.5 . . ?
C33Q C32Q C1Q 108.1 . . ?
C33Q C32Q S2Q 118.7 . . ?
C33Q C32Q C31Q 106.5 . . ?
C8Q C33Q S3Q 105.6 . . ?
C32Q C33Q S3Q 120.5 . . ?
C32Q C33Q C8Q 111.1 . . ?
C32Q C33Q C34Q 102.9 . . ?
C34Q C33Q S3Q 106.6 . . ?
C34Q C33Q C8Q 109.9 . . ?
O6Q C34Q N3Q 125.2 . . ?
O6Q C34Q C33Q 124.6 . . ?
N3Q C34Q C33Q 110.2 . . ?
N3Q C35Q H35Q 109.7 . . ?
N3Q C35Q C36Q 119.6 . . ?
N3Q C35Q C38Q 117.8 . . ?
C36Q C35Q H35Q 109.7 . . ?
C38Q C35Q H35Q 109.7 . . ?
C38Q C35Q C36Q 88.8 . . ?
C35Q C36Q H36A 114.2 . . ?
C35Q C36Q H36B 114.2 . . ?
H36A C36Q H36B 111.4 . . ?
C37Q C36Q C35Q 86.7 . . ?
C37Q C36Q H36A 114.2 . . ?
C37Q C36Q H36B 114.2 . . ?
C36Q C37Q H37A 113.9 . . ?
C36Q C37Q H37B 113.9 . . ?
C36Q C37Q C38Q 88.3 . . ?
H37A C37Q H37B 111.1 . . ?
C38Q C37Q H37A 113.9 . . ?
C38Q C37Q H37B 113.9 . . ?
C35Q C38Q C37Q 86.9 . . ?
C35Q C38Q H38A 114.2 . . ?
C35Q C38Q H38B 114.2 . . ?
C37Q C38Q H38A 114.2 . . ?
C37Q C38Q H38B 114.2 . . ?
H38A C38Q H38B 111.3 . . ?
C25P S1P C16P 100.4(14) . . ?
C24P S2P C17P 100.3(13) . . ?
C15P N1P C18P 111.2(13) . . ?
C15P N1P C19P 130.6(19) . . ?
C18P N1P C19P 115.7(18) . . ?
O1P C15P N1P 123(2) . . ?
O1P C15P C16P 129(2) . . ?
N1P C15P C16P 107.0(13) . . ?
C15P C16P S1P 92(2) . . ?
C17P C16P S1P 117(2) . . ?
C17P C16P C15P 107.1(14) . . ?
C17P C16P C8P 117(2) . . ?
C8P C16P S1P 109.4(15) . . ?
C8P C16P C15P 111(2) . . ?
C16P C17P S2P 121(2) . . ?
C16P C17P C18P 106.4(14) . . ?
C16P C17P C1P 109(2) . . ?
C18P C17P S2P 99(2) . . ?
C18P C17P C1P 106(2) . . ?
C1P C17P S2P 113.3(15) . . ?
O2P C18P N1P 127(2) . . ?
O2P C18P C17P 125(2) . . ?
N1P C18P C17P 107.6(13) . . ?
N1P C19P H19P 111.3 . . ?
N1P C19P C20P 114(2) . . ?
N1P C19P C22P 118(2) . . ?
C20P C19P H19P 111.3 . . ?
C22P C19P H19P 111.3 . . ?
C22P C19P C20P 89.2(14) . . ?
C19P C20P H20A 114.0 . . ?
C19P C20P H20B 114.0 . . ?
C19P C20P C21P 88.0(13) . . ?
H20A C20P H20B 111.2 . . ?
C21P C20P H20A 114.0 . . ?
C21P C20P H20B 114.0 . . ?
C20P C21P H21A 113.9 . . ?
C20P C21P H21B 113.9 . . ?
H21A C21P H21B 111.1 . . ?
C22P C21P C20P 88.5(13) . . ?
C22P C21P H21A 113.9 . . ?
C22P C21P H21B 113.9 . . ?
C19P C22P C21P 91.2(13) . . ?
C19P C22P H22A 113.4 . . ?
C19P C22P H22B 113.4 . . ?
C21P C22P H22A 113.4 . . ?
C21P C22P H22B 113.4 . . ?
H22A C22P H22B 110.7 . . ?
C17P C1P Br1P 114.7(12) . . ?
C2P C1P Br1P 111.7(12) . . ?
C2P C1P C17P 103.6(15) . . ?
C2P C1P C14P 110.0(12) . . ?
C14P C1P Br1P 111.5(10) . . ?
C14P C1P C17P 104.9(14) . . ?
C3P C2P C1P 125.7(16) . . ?
C7P C2P C1P 115.2(15) . . ?
C7P C2P C3P 118.7(16) . . ?
C2P C3P H3P 123.1 . . ?
C2P C3P C4P 113.9(18) . . ?
C4P C3P H3P 123.1 . . ?
C3P C4P H4P 118.2 . . ?
C5P C4P C3P 123.6(19) . . ?
C5P C4P H4P 118.2 . . ?
C4P C5P H5P 121.0 . . ?
C4P C5P C6P 118(2) . . ?
C6P C5P H5P 121.0 . . ?
C5P C6P H6P 119.0 . . ?
C5P C6P C7P 122.0(19) . . ?
C7P C6P H6P 119.0 . . ?
C2P C7P C6P 123.6(17) . . ?
C2P C7P C8P 112.8(14) . . ?
C6P C7P C8P 123.5(16) . . ?
C16P C8P C7P 102.1(15) . . ?
C16P C8P H8P 114.5 . . ?
C7P C8P H8P 114.5 . . ?
C9P C8P C16P 102.2(15) . . ?
C9P C8P C7P 107.5(13) . . ?
C9P C8P H8P 114.5 . . ?
C10P C9P C8P 121.9(10) . . ?
C10P C9P C14P 120.0 . . ?
C14P C9P C8P 117.4(10) . . ?
C9P C10P H10P 120.0 . . ?
C11P C10P C9P 120.0 . . ?
C11P C10P H10P 120.0 . . ?
C10P C11P H11P 120.0 . . ?
C10P C11P C12P 120.0 . . ?
C12P C11P H11P 120.0 . . ?
C11P C12P H12P 120.0 . . ?
C11P C12P C13P 120.0 . . ?
C13P C12P H12P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C14P C13P C12P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C9P C14P C1P 110.0(9) . . ?
C13P C14P C1P 129.7(9) . . ?
C13P C14P C9P 120.0 . . ?
C23P N2P C26P 112.0(12) . . ?
C23P N2P C27P 110(2) . . ?
C26P N2P C27P 138(2) . . ?
O3P C23P N2P 126.9(16) . . ?
O3P C23P C24P 126.5(16) . . ?
N2P C23P C24P 106.6(12) . . ?
C23P C24P S2P 131.6(17) . . ?
C25P C24P S2P 121.0(17) . . ?
C25P C24P C23P 107.4(13) . . ?
C24P C25P S1P 123.5(18) . . ?
C24P C25P C26P 106.7(13) . . ?
C26P C25P S1P 129.7(18) . . ?
O4P C26P N2P 128.9(17) . . ?
O4P C26P C25P 123.8(18) . . ?
N2P C26P C25P 107.3(12) . . ?
N2P C27P H27P 104.4 . . ?
N2P C27P C28P 128(3) . . ?
N2P C27P C30P 124(3) . . ?
C28P C27P H27P 104.4 . . ?
C30P C27P H27P 104.4 . . ?
C30P C27P C28P 88.4(13) . . ?
C27P C28P H28C 114.3 . . ?
C27P C28P H28D 114.3 . . ?
C27P C28P C29P 86.3(12) . . ?
H28C C28P H28D 111.4 . . ?
C29P C28P H28C 114.3 . . ?
C29P C28P H28D 114.3 . . ?
C28P C29P H29C 114.0 . . ?
C28P C29P H29D 114.0 . . ?
H29C C29P H29D 111.2 . . ?
C30P C29P C28P 87.7(13) . . ?
C30P C29P H29C 114.0 . . ?
C30P C29P H29D 114.0 . . ?
C27P C30P C29P 89.5(14) . . ?
C27P C30P H30C 113.7 . . ?
C27P C30P H30D 113.7 . . ?
C29P C30P H30C 113.7 . . ?
C29P C30P H30D 113.7 . . ?
H30C C30P H30D 111.0 . . ?
C15R N1R C18R 110.6(10) . . ?
C15R N1R C19R 136.4(13) . . ?
C18R N1R C19R 112.2(13) . . ?
O1R C15R N1R 126.8(13) . . ?
O1R C15R C16R 124.8(13) . . ?
N1R C15R C16R 108.4(10) . . ?
C17R C16R C15R 105.9(10) . . ?
C17R C16R S1R 131.0(12) . 2_766 ?
S1R C16R C15R 120.8(12) 2_766 . ?
C16R C17R C18R 107.5(11) . . ?
C16R C17R S1R 131.7(12) . . ?
C18R C17R S1R 120.7(11) . . ?
O2R C18R N1R 123.7(13) . . ?
O2R C18R C17R 128.7(14) . . ?
N1R C18R C17R 107.6(10) . . ?
N1R C19R H19R 109.8 . . ?
N1R C19R C20R 117.3(16) . . ?
N1R C19R C22R 120.3(17) . . ?
C20R C19R H19R 109.8 . . ?
C22R C19R H19R 109.8 . . ?
C22R C19R C20R 88.1(11) . . ?
C19R C20R H20C 114.1 . . ?
C19R C20R H20D 114.1 . . ?
C19R C20R C21R 87.3(10) . . ?
H20C C20R H20D 111.3 . . ?
C21R C20R H20C 114.1 . . ?
C21R C20R H20D 114.1 . . ?
C20R C21R H21C 114.1 . . ?
C20R C21R H21D 114.1 . . ?
H21C C21R H21D 111.3 . . ?
C22R C21R C20R 87.3(10) . . ?
C22R C21R H21C 114.1 . . ?
C22R C21R H21D 114.1 . . ?
C19R C22R C21R 90.4(10) . . ?
C19R C22R H22C 113.6 . . ?
C19R C22R H22D 113.6 . . ?
C21R C22R H22C 113.6 . . ?
C21R C22R H22D 113.6 . . ?
H22C C22R H22D 110.8 . . ?
C16R S1R C17R 95.8(8) 2_766 . ?
C24R S2R C25R 98.7(5) 2_667 . ?
C23R N2R C27R 118(2) . . ?
C26R N2R C23R 111.6(12) . . ?
C26R N2R C27R 130(2) . . ?
O3R C23R N2R 138.5(18) . . ?
O3R C23R C24R 116.0(19) . . ?
N2R C23R C24R 105.4(11) . . ?
C23R C24R S2R 126.2(11) . 2_667 ?
C25R C24R S2R 131.8(9) . 2_667 ?
C25R C24R C23R 100.6(12) . . ?
C24R C25R S2R 129.1(9) . . ?
C24R C25R C26R 112.8(12) . . ?
C26R C25R S2R 118.1(11) . . ?
O4R C26R N2R 118.4(15) . . ?
O4R C26R C25R 132.3(17) . . ?
N2R C26R C25R 109.3(14) . . ?
N2R C27R H27R 101.5 . . ?
N2R C27R C30R 124.8(16) . . ?
C28R C27R N2R 131.2(16) . . ?
C28R C27R H27R 101.5 . . ?
C28R C27R C30R 91.6(12) . . ?
C30R C27R H27R 101.5 . . ?
C27R C28R H28E 113.7 . . ?
C27R C28R H28F 113.7 . . ?
C27R C28R C29R 89.8(9) . . ?
H28E C28R H28F 110.9 . . ?
C29R C28R H28E 113.7 . . ?
C29R C28R H28F 113.7 . . ?
C28R C29R H29E 114.1 . . ?
C28R C29R H29F 114.1 . . ?
C28R C29R C30R 87.2(7) . . ?
H29E C29R H29F 111.3 . . ?
C30R C29R H29E 114.1 . . ?
C30R C29R H29F 114.1 . . ?
C27R C30R C29R 85.0(8) . . ?
C27R C30R H30E 114.5 . . ?
C27R C30R H30F 114.5 . . ?
C29R C30R H30E 114.5 . . ?
C29R C30R H30F 114.5 . . ?
H30E C30R H30F 111.6 . . ?
C2R C1R H1R 118.8 . . ?
C2R C1R C14R 122(2) . . ?
C14R C1R H1R 118.8 . . ?
C1R C2R C3R 121(2) . . ?
C1R C2R C7R 120(2) . . ?
C7R C2R C3R 118(2) . . ?
C2R C3R H3R 118.0 . . ?
C4R C3R C2R 124(2) . . ?
C4R C3R H3R 118.0 . . ?
C3R C4R H4R 119.8 . . ?
C3R C4R C5R 120(2) . . ?
C5R C4R H4R 119.8 . . ?
C4R C5R H5R 120.4 . . ?
C6R C5R C4R 119(2) . . ?
C6R C5R H5R 120.4 . . ?
C5R C6R H6R 119.4 . . ?
C7R C6R C5R 121(2) . . ?
C7R C6R H6R 119.4 . . ?
C6R C7R C2R 117(2) . . ?
C8R C7R C2R 116(2) . . ?
C8R C7R C6R 127(2) . . ?
C7R C8R H8R 117.4 . . ?
C9R C8R C7R 125(2) . . ?
C9R C8R H8R 117.4 . . ?
C8R C9R C10R 130(2) . . ?
C8R C9R C14R 119(2) . . ?
C14R C9R C10R 111(2) . . ?
C9R C10R H10R 122.9 . . ?
C11R C10R C9R 114(2) . . ?
C11R C10R H10R 122.9 . . ?
C10R C11R H11R 116.4 . . ?
C10R C11R C12R 127(3) . . ?
C12R C11R H11R 116.4 . . ?
C11R C12R H12R 122.5 . . ?
C13R C12R C11R 115(3) . . ?
C13R C12R H12R 122.5 . . ?
C12R C13R H13R 113.2 . . ?
C12R C13R C14R 134(3) . . ?
C14R C13R H13R 113.2 . . ?
C1R C14R C9R 117(2) . . ?
C1R C14R C13R 128(2) . . ?
C9R C14R C13R 115(2) . . ?

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
Br1Q C1Q C2Q C3Q 7.7(5) . . . . ?
Br1Q C1Q C2Q C7Q -174.6(5) . . . . ?
Br1Q C1Q C14Q C9Q 173.1(5) . . . . ?
Br1Q C1Q C14Q C13Q -10.9(5) . . . . ?
Br1Q C1Q C32Q S2Q 50.9(4) . . . . ?
Br1Q C1Q C32Q C31Q -63.0(4) . . . . ?
Br1Q C1Q C32Q C33Q -178.6(4) . . . . ?
C1Q C2Q C3Q C4Q 177.4 . . . . ?
C1Q C2Q C7Q C6Q -177.8 . . . . ?
C1Q C2Q C7Q C8Q -0.1 . . . . ?
C1Q C32Q C33Q S3Q -124.3 . . . . ?
C1Q C32Q C33Q C8Q -0.1 . . . . ?
C1Q C32Q C33Q C34Q 117.4 . . . . ?
S2Q C25Q C26Q O4Q 0.6 . . . . ?
S2Q C25Q C26Q N2Q 180.0 . . . . ?
S2Q C32Q C33Q S3Q 0.8 . . . . ?
S2Q C32Q C33Q C8Q 125.0 . . . . ?
S2Q C32Q C33Q C34Q -117.4 . . . . ?
S3Q C24Q C25Q S2Q 0.1 . . . . ?
S3Q C24Q C25Q C26Q 180.0 . . . . ?
S3Q C33Q C34Q O6Q 53.6 . . . . ?
S3Q C33Q C34Q N3Q -127.9 . . . . ?
O3Q C23Q C24Q S3Q -0.7 . . . . ?
O3Q C23Q C24Q C25Q 179.5 . . . . ?
O5Q C31Q C32Q C1Q 62.6 . . . . ?
O5Q C31Q C32Q S2Q -54.3 . . . . ?
O5Q C31Q C32Q C33Q 179.2 . . . . ?
N2Q C23Q C24Q S3Q 180.0 . . . . ?
N2Q C23Q C24Q C25Q 0.2 . . . . ?
N2Q C27Q C28Q C29Q 145.7 . . . . ?
N2Q C27Q C30Q C29Q -146.2 . . . . ?
N3Q C31Q C32Q C1Q -116.3 . . . . ?
N3Q C31Q C32Q S2Q 126.8 . . . . ?
N3Q C31Q C32Q C33Q 0.2 . . . . ?
N3Q C35Q C36Q C37Q -144.6 . . . . ?
N3Q C35Q C38Q C37Q 145.9 . . . . ?
C2Q C1Q C14Q C9Q 53.7 . . . . ?
C2Q C1Q C14Q C13Q -130.2 . . . . ?
C2Q C1Q C32Q S2Q 170.4 . . . . ?
C2Q C1Q C32Q C31Q 56.5 . . . . ?
C2Q C1Q C32Q C33Q -59.0 . . . . ?
C2Q C3Q C4Q C5Q 0.0 . . . . ?
C2Q C7Q C8Q C9Q 55.1 . . . . ?
C2Q C7Q C8Q C33Q -59.1 . . . . ?
C3Q C2Q C7Q C6Q 0.1 . . . . ?
C3Q C2Q C7Q C8Q 177.8 . . . . ?
C3Q C4Q C5Q C6Q 0.0 . . . . ?
C4Q C5Q C6Q C7Q 0.1 . . . . ?
C5Q C6Q C7Q C2Q -0.1 . . . . ?
C5Q C6Q C7Q C8Q -177.5 . . . . ?
C6Q C7Q C8Q C9Q -127.4 . . . . ?
C6Q C7Q C8Q C33Q 118.5 . . . . ?
C7Q C2Q C3Q C4Q -0.1 . . . . ?
C7Q C8Q C9Q C10Q 129.8 . . . . ?
C7Q C8Q C9Q C14Q -53.7 . . . . ?
C7Q C8Q C33Q S3Q -170.7 . . . . ?
C7Q C8Q C33Q C32Q 57.1 . . . . ?
C7Q C8Q C33Q C34Q -56.1 . . . . ?
C8Q C9Q C10Q C11Q 176.3 . . . . ?
C8Q C9Q C14Q C1Q 0.4 . . . . ?
C8Q C9Q C14Q C13Q -176.1 . . . . ?
C8Q C33Q C34Q O6Q -60.4 . . . . ?
C8Q C33Q C34Q N3Q 118.1 . . . . ?
C9Q C8Q C33Q S3Q 73.8 . . . . ?
C9Q C8Q C33Q C32Q -58.4 . . . . ?
C9Q C8Q C33Q C34Q -171.6 . . . . ?
C9Q C10Q C11Q C12Q -0.8 . . . . ?
C10Q C9Q C14Q C1Q 177.1 . . . . ?
C10Q C9Q C14Q C13Q 0.6 . . . . ?
C10Q C11Q C12Q C13Q 0.6 . . . . ?
C11Q C12Q C13Q C14Q 0.2 . . . . ?
C12Q C13Q C14Q C1Q -176.7 . . . . ?
C12Q C13Q C14Q C9Q -0.8 . . . . ?
C14Q C1Q C2Q C3Q 129.7 . . . . ?
C14Q C1Q C2Q C7Q -52.6 . . . . ?
C14Q C1Q C32Q S2Q -74.2 . . . . ?
C14Q C1Q C32Q C31Q 172.0 . . . . ?
C14Q C1Q C32Q C33Q 56.4 . . . . ?
C14Q C9Q C10Q C11Q 0.2 . . . . ?
C23Q N2Q C26Q O4Q 179.4 . . . . ?
C23Q N2Q C26Q C25Q 0.0 . . . . ?
C23Q N2Q C27Q C28Q -50.9 . . . . ?
C23Q N2Q C27Q C30Q 55.2 . . . . ?
C23Q C24Q C25Q S2Q 180.0 . . . . ?
C23Q C24Q C25Q C26Q -0.2 . . . . ?
C24Q S3Q C33Q C8Q -86.6 . . . . ?
C24Q S3Q C33Q C32Q 40.1 . . . . ?
C24Q S3Q C33Q C34Q 156.5 . . . . ?
C24Q C25Q C26Q O4Q -179.3 . . . . ?
C24Q C25Q C26Q N2Q 0.1 . . . . ?
C25Q S2Q C32Q C1Q 85.1 . . . . ?
C25Q S2Q C32Q C31Q -158.0 . . . . ?
C25Q S2Q C32Q C33Q -39.5 . . . . ?
C26Q N2Q C23Q O3Q -179.5 . . . . ?
C26Q N2Q C23Q C24Q -0.1 . . . . ?
C26Q N2Q C27Q C28Q 132.3 . . . . ?
C26Q N2Q C27Q C30Q -121.5 . . . . ?
C27Q N2Q C23Q O3Q 3.5 . . . . ?
C27Q N2Q C23Q C24Q -177.2 . . . . ?
C27Q N2Q C26Q O4Q -3.5 . . . . ?
C27Q N2Q C26Q C25Q 177.1 . . . . ?
C27Q C28Q C29Q C30Q -22.4 . . . . ?
C28Q C27Q C30Q C29Q -23.0 . . . . ?
C28Q C29Q C30Q C27Q 22.8 . . . . ?
C30Q C27Q C28Q C29Q 23.4 . . . . ?
C31Q N3Q C34Q O6Q 179.0 . . . . ?
C31Q N3Q C34Q C33Q 0.5 . . . . ?
C31Q N3Q C35Q C36Q 51.2 . . . . ?
C31Q N3Q C35Q C38Q -54.6 . . . . ?
C31Q C32Q C33Q S3Q 118.3 . . . . ?
C31Q C32Q C33Q C8Q -117.5 . . . . ?
C31Q C32Q C33Q C34Q 0.0 . . . . ?
C32Q C1Q C2Q C3Q -116.1 . . . . ?
C32Q C1Q C2Q C7Q 61.6 . . . . ?
C32Q C1Q C14Q C9Q -60.4 . . . . ?
C32Q C1Q C14Q C13Q 115.7 . . . . ?
C32Q S2Q C25Q C24Q 43.3 . . . . ?
C32Q S2Q C25Q C26Q -136.5 . . . . ?
C32Q C33Q C34Q O6Q -178.8 . . . . ?
C32Q C33Q C34Q N3Q -0.3 . . . . ?
C33Q S3Q C24Q C23Q 137.5 . . . . ?
C33Q S3Q C24Q C25Q -42.7 . . . . ?
C33Q C8Q C9Q C10Q -117.9 . . . . ?
C33Q C8Q C9Q C14Q 58.6 . . . . ?
C34Q N3Q C31Q O5Q -179.4 . . . . ?
C34Q N3Q C31Q C32Q -0.5 . . . . ?
C34Q N3Q C35Q C36Q -132.4 . . . . ?
C34Q N3Q C35Q C38Q 121.8 . . . . ?
C35Q N3Q C31Q O5Q -2.7 . . . . ?
C35Q N3Q C31Q C32Q 176.3 . . . . ?
C35Q N3Q C34Q O6Q 2.2 . . . . ?
C35Q N3Q C34Q C33Q -176.2 . . . . ?
C35Q C36Q C37Q C38Q 22.5 . . . . ?
C36Q C35Q C38Q C37Q 22.7 . . . . ?
C36Q C37Q C38Q C35Q -22.9 . . . . ?
C38Q C35Q C36Q C37Q -23.0 . . . . ?
Br1P C1P C2P C3P -11(2) . . . . ?
Br1P C1P C2P C7P 176.9(13) . . . . ?
Br1P C1P C14P C9P -174.4(7) . . . . ?
Br1P C1P C14P C13P 12.2(17) . . . . ?
S1P C16P C17P S2P -3(2) . . . . ?
S1P C16P C17P C18P 109(2) . . . . ?
S1P C16P C17P C1P -136.7(18) . . . . ?
S1P C16P C8P C7P 83.4(17) . . . . ?
S1P C16P C8P C9P -165.5(14) . . . . ?
S1P C25P C26P O4P 0.5(8) . . . . ?
S1P C25P C26P N2P -179.6(4) . . . . ?
S2P C17P C18P O2P -59(5) . . . . ?
S2P C17P C18P N1P 118(3) . . . . ?
S2P C17P C1P Br1P 44.3(19) . . . . ?
S2P C17P C1P C2P -77.7(18) . . . . ?
S2P C17P C1P C14P 166.9(13) . . . . ?
S2P C24P C25P S1P -0.3(6) . . . . ?
S2P C24P C25P C26P -179.7(3) . . . . ?
O1P C15P C16P S1P 50(4) . . . . ?
O1P C15P C16P C17P 170(4) . . . . ?
O1P C15P C16P C8P -61(5) . . . . ?
N1P C15P C16P S1P -124(2) . . . . ?
N1P C15P C16P C17P -5(4) . . . . ?
N1P C15P C16P C8P 124(2) . . . . ?
N1P C19P C20P C21P 134(3) . . . . ?
N1P C19P C22P C21P -131(3) . . . . ?
C15P N1P C18P O2P -178(4) . . . . ?
C15P N1P C18P C17P 6(4) . . . . ?
C15P N1P C19P C20P -50(5) . . . . ?
C15P N1P C19P C22P 53(5) . . . . ?
C15P C16P C17P S2P -104(2) . . . . ?
C15P C16P C17P C18P 8(3) . . . . ?
C15P C16P C17P C1P 122(2) . . . . ?
C15P C16P C8P C7P -176.7(18) . . . . ?
C15P C16P C8P C9P -66(2) . . . . ?
C16P S1P C25P C24P -45.5(11) . . . . ?
C16P S1P C25P C26P 133.8(11) . . . . ?
C16P C17P C18P O2P 175(4) . . . . ?
C16P C17P C18P N1P -9(4) . . . . ?
C16P C17P C1P Br1P -177.9(14) . . . . ?
C16P C17P C1P C2P 60(2) . . . . ?
C16P C17P C1P C14P -55(2) . . . . ?
C16P C8P C9P C10P 117.0(15) . . . . ?
C16P C8P C9P C14P -53.2(16) . . . . ?
C17P S2P C24P C23P -134.7(11) . . . . ?
C17P S2P C24P C25P 45.1(11) . . . . ?
C17P C16P C8P C7P -53(2) . . . . ?
C17P C16P C8P C9P 58(2) . . . . ?
C17P C1P C2P C3P 113(2) . . . . ?
C17P C1P C2P C7P -59.1(19) . . . . ?
C17P C1P C14P C9P 60.9(15) . . . . ?
C17P C1P C14P C13P -112.5(16) . . . . ?
C18P N1P C15P O1P -176(4) . . . . ?
C18P N1P C15P C16P -1(4) . . . . ?
C18P N1P C19P C20P 149(3) . . . . ?
C18P N1P C19P C22P -108(4) . . . . ?
C18P C17P C1P Br1P -63.7(19) . . . . ?
C18P C17P C1P C2P 174.3(17) . . . . ?
C18P C17P C1P C14P 58.9(19) . . . . ?
C19P N1P C15P O1P 23(6) . . . . ?
C19P N1P C15P C16P -162(3) . . . . ?
C19P N1P C18P O2P -13(6) . . . . ?
C19P N1P C18P C17P 170(3) . . . . ?
C19P C20P C21P C22P -13(3) . . . . ?
C20P C19P C22P C21P -14(3) . . . . ?
C20P C21P C22P C19P 13(3) . . . . ?
C22P C19P C20P C21P 13(3) . . . . ?
C1P C17P C18P O2P 59(5) . . . . ?
C1P C17P C18P N1P -124(3) . . . . ?
C1P C2P C3P C4P -172.3(18) . . . . ?
C1P C2P C7P C6P 175.5(16) . . . . ?
C1P C2P C7P C8P -1(2) . . . . ?
C2P C1P C14P C9P -50.0(15) . . . . ?
C2P C1P C14P C13P 136.6(14) . . . . ?
C2P C3P C4P C5P 2(3) . . . . ?
C2P C7P C8P C16P 56(2) . . . . ?
C2P C7P C8P C9P -51.3(18) . . . . ?
C3P C2P C7P C6P 3(3) . . . . ?
C3P C2P C7P C8P -173.4(15) . . . . ?
C3P C4P C5P C6P -5(3) . . . . ?
C4P C5P C6P C7P 7(3) . . . . ?
C5P C6P C7P C2P -7(3) . . . . ?
C5P C6P C7P C8P 169.5(19) . . . . ?
C6P C7P C8P C16P -120.6(19) . . . . ?
C6P C7P C8P C9P 132.3(17) . . . . ?
C7P C2P C3P C4P -1(3) . . . . ?
C7P C8P C9P C10P -135.9(12) . . . . ?
C7P C8P C9P C14P 53.9(14) . . . . ?
C8P C16P C17P S2P 130(2) . . . . ?
C8P C16P C17P C18P -118(2) . . . . ?
C8P C16P C17P C1P -4(3) . . . . ?
C8P C9P C10P C11P -170.0(14) . . . . ?
C8P C9P C14P C1P -3.7(13) . . . . ?
C8P C9P C14P C13P 170.4(14) . . . . ?
C9P C10P C11P C12P 0.0 . . . . ?
C10P C9P C14P C1P -174.1(13) . . . . ?
C10P C9P C14P C13P 0.0 . . . . ?
C10P C11P C12P C13P 0.0 . . . . ?
C11P C12P C13P C14P 0.0 . . . . ?
C12P C13P C14P C1P 172.8(16) . . . . ?
C12P C13P C14P C9P 0.0 . . . . ?
C14P C1P C2P C3P -135.4(17) . . . . ?
C14P C1P C2P C7P 52.7(19) . . . . ?
C14P C9P C10P C11P 0.0 . . . . ?
O3P C23P C24P S2P -0.4(7) . . . . ?
O3P C23P C24P C25P 179.8(4) . . . . ?
N2P C23P C24P S2P 179.8(4) . . . . ?
N2P C23P C24P C25P -0.1(5) . . . . ?
N2P C27P C28P C29P -155(4) . . . . ?
N2P C27P C30P C29P 158(4) . . . . ?
C23P N2P C26P O4P -180.0(5) . . . . ?
C23P N2P C26P C25P 0.1(6) . . . . ?
C23P N2P C27P C28P 50(4) . . . . ?
C23P N2P C27P C30P -69(4) . . . . ?
C23P C24P C25P S1P 179.6(3) . . . . ?
C23P C24P C25P C26P 0.2(5) . . . . ?
C24P C25P C26P O4P 179.9(5) . . . . ?
C24P C25P C26P N2P -0.2(5) . . . . ?
C26P N2P C23P O3P -179.9(4) . . . . ?
C26P N2P C23P C24P 0.0(5) . . . . ?
C26P N2P C27P C28P -124(3) . . . . ?
C26P N2P C27P C30P 117(3) . . . . ?
C27P N2P C23P O3P 4(2) . . . . ?
C27P N2P C23P C24P -176(2) . . . . ?
C27P N2P C26P O4P -6(3) . . . . ?
C27P N2P C26P C25P 174(3) . . . . ?
C27P C28P C29P C30P 21(2) . . . . ?
C28P C27P C30P C29P 22(2) . . . . ?
C28P C29P C30P C27P -22(2) . . . . ?
C30P C27P C28P C29P -21(2) . . . . ?
O1R C15R C16R C17R -179.9(3) . . . . ?
O1R C15R C16R S1R 15.3(11) . . . 2_766 ?
N1R C15R C16R C17R 0.1(4) . . . . ?
N1R C15R C16R S1R -164.7(10) . . . 2_766 ?
N1R C19R C20R C21R 142.9(19) . . . . ?
N1R C19R C22R C21R -140.9(19) . . . . ?
C15R N1R C18R O2R 180.0(3) . . . . ?
C15R N1R C18R C17R 0.0(4) . . . . ?
C15R N1R C19R C20R -55(3) . . . . ?
C15R N1R C19R C22R 50(3) . . . . ?
C15R C16R C17R C18R -0.1(4) . . . . ?
C15R C16R C17R S1R -179.6(3) . . . . ?
C16R C17R C18R O2R -179.9(4) . . . . ?
C16R C17R C18R N1R 0.1(4) . . . . ?
C16R C17R S1R C16R 12.7(9) . . . 2_766 ?
C18R N1R C15R O1R 179.9(3) . . . . ?
C18R N1R C15R C16R -0.1(4) . . . . ?
C18R N1R C19R C20R 113.3(16) . . . . ?
C18R N1R C19R C22R -141.8(18) . . . . ?
C18R C17R S1R C16R -166.7(8) . . . 2_766 ?
C19R N1R C15R O1R -12(2) . . . . ?
C19R N1R C15R C16R 168.4(19) . . . . ?
C19R N1R C18R O2R 8.5(15) . . . . ?
C19R N1R C18R C17R -171.5(14) . . . . ?
C19R C20R C21R C22R -19.4(17) . . . . ?
C20R C19R C22R C21R -20.1(17) . . . . ?
C20R C21R C22R C19R 19.9(17) . . . . ?
C22R C19R C20R C21R 19.5(17) . . . . ?
S1R C16R C17R C18R 162.6(11) 2_766 . . . ?
S1R C16R C17R S1R -16.9(12) 2_766 . . . ?
S1R C17R C18R O2R -0.4(6) . . . . ?
S1R C17R C18R N1R 179.6(3) . . . . ?
S2R C24R C25R S2R -9(2) 2_667 . . . ?
S2R C24R C25R C26R 170.3(10) 2_667 . . . ?
S2R C25R C26R O4R -6(2) . . . . ?
S2R C25R C26R N2R 174.1(10) . . . . ?
O3R C23R C24R S2R 9.4(14) . . . 2_667 ?
O3R C23R C24R C25R 177.4(9) . . . . ?
N2R C23R C24R S2R -168.6(9) . . . 2_667 ?
N2R C23R C24R C25R -0.7(11) . . . . ?
N2R C27R C28R C29R 161(3) . . . . ?
N2R C27R C30R C29R -165(3) . . . . ?
C23R N2R C26R O4R -175.4(11) . . . . ?
C23R N2R C26R C25R 4.7(16) . . . . ?
C23R N2R C27R C28R -62(4) . . . . ?
C23R N2R C27R C30R 68(3) . . . . ?
C23R C24R C25R S2R -176.0(9) . . . . ?
C23R C24R C25R C26R 3.4(13) . . . . ?
C24R S2R C25R C24R 6.8(15) 2_667 . . . ?
C24R S2R C25R C26R -172.6(10) 2_667 . . . ?
C24R C25R C26R O4R 174.8(15) . . . . ?
C24R C25R C26R N2R -5.3(17) . . . . ?
C26R N2R C23R O3R -179.8(13) . . . . ?
C26R N2R C23R C24R -2.5(14) . . . . ?
C26R N2R C27R C28R 111(4) . . . . ?
C26R N2R C27R C30R -118(3) . . . . ?
C27R N2R C23R O3R -5.0(19) . . . . ?
C27R N2R C23R C24R 172.3(10) . . . . ?
C27R N2R C26R O4R 11(2) . . . . ?
C27R N2R C26R C25R -169.3(12) . . . . ?
C27R C28R C29R C30R -19.5(17) . . . . ?
C28R C27R C30R C29R -19.5(16) . . . . ?
C28R C29R C30R C27R 17.9(16) . . . . ?
C30R C27R C28R C29R 19.5(16) . . . . ?
C1R C2R C3R C4R 174(3) . . . . ?
C1R C2R C7R C6R -176(2) . . . . ?
C1R C2R C7R C8R 4(3) . . . . ?
C2R C1R C14R C9R 9(3) . . . . ?
C2R C1R C14R C13R -172(2) . . . . ?
C2R C3R C4R C5R 3(4) . . . . ?
C2R C7R C8R C9R 1(3) . . . . ?
C3R C2R C7R C6R -4(3) . . . . ?
C3R C2R C7R C8R 177(2) . . . . ?
C3R C4R C5R C6R -4(3) . . . . ?
C4R C5R C6R C7R 2(4) . . . . ?
C5R C6R C7R C2R 2(4) . . . . ?
C5R C6R C7R C8R -179(2) . . . . ?
C6R C7R C8R C9R -179(2) . . . . ?
C7R C2R C3R C4R 1(4) . . . . ?
C7R C8R C9R C10R 173(2) . . . . ?
C7R C8R C9R C14R 0(4) . . . . ?
C8R C9R C10R C11R 168(3) . . . . ?
C8R C9R C14R C1R -4(3) . . . . ?
C8R C9R C14R C13R 177(2) . . . . ?
C9R C10R C11R C12R 22(4) . . . . ?
C10R C9R C14R C1R -179.0(19) . . . . ?
C10R C9R C14R C13R 2(3) . . . . ?
C10R C11R C12R C13R -9(4) . . . . ?
C11R C12R C13R C14R -13(5) . . . . ?
C12R C13R C14R C1R -164(3) . . . . ?
C12R C13R C14R C9R 14(4) . . . . ?
C14R C1R C2R C3R 178(2) . . . . ?
C14R C1R C2R C7R -9(3) . . . . ?
C14R C9R C10R C11R -18(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Thermal solid-state reaction at 20degC'
####################################################################### 
# 
# 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_21talb07_tal107a_sol_prod_0f
_database_code_depnum_ccdc_archive 'CCDC 2257546'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Br N2 O4 S2'
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.6809(3)
_cell_length_b                   8.4899(3)
_cell_length_c                   31.9397(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.4800(10)
_cell_angle_gamma                90
_cell_volume                     2608.35(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      28.193
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.2260
1.00 0.00 0.00 0.2000
0.00 1.00 0.00 0.0990
-1.00 0.00 -1.00 0.2270
1.00 0.00 1.00 0.2290
0.00 0.00 -1.00 0.1430
0.00 0.00 1.00 0.1990
0.00 -1.00 -1.00 0.0880
0.00 1.00 1.00 0.1370
1.00 1.00 0.00 0.1900
0.00 1.00 -1.00 0.1120
0.00 -1.00 1.00 0.1430
1.00 1.00 -1.00 0.1600
-1.00 -1.00 1.00 0.2140
1.00 0.00 -1.00 0.1620
-1.00 -1.00 -1.00 0.1870
-1.00 1.00 -2.00 0.1520
0.00 1.00 -2.00 0.1180

_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            129158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6094
_reflns_number_total             6469
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+2.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Br1-C17 \\sim Br1A-C24
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Br1A \\sim C24 \\sim C25 \\sim C23 \\sim C3: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Br1A, C24, C25, C23, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br1A)=Sof(H17)=1-FVAR(1)
 Sof(Br1)=Sof(H24)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C13(H13), C17(H17), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30377(2) 0.40282(2) 0.45909(2) 0.02808(7) Uani 0.9160(9) 1 d D . P A 1
Br1A Br 0.6130(5) -0.1087(4) 0.35931(11) 0.0754(15) Uani 0.0840(9) 1 d D U P A
2
S1 S 0.34544(5) 0.47427(5) 0.36013(2) 0.02563(10) Uani 1 1 d . . . . .
S2 S 0.48929(4) 0.18317(5) 0.30715(2) 0.02712(10) Uani 1 1 d . . . . .
O1 O 0.57959(14) 0.56376(16) 0.42639(4) 0.0332(3) Uani 1 1 d . . . . .
O2 O 0.78045(13) 0.18308(16) 0.35280(4) 0.0336(3) Uani 1 1 d . . . . .
O3 O 0.02615(14) 0.45166(18) 0.32097(4) 0.0378(3) Uani 1 1 d . . . . .
O4 O 0.21205(16) 0.0519(2) 0.24973(5) 0.0487(4) Uani 1 1 d . . . . .
N1 N 0.71060(15) 0.38979(17) 0.39201(4) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.08081(16) 0.2405(2) 0.27990(5) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.58963(17) 0.4464(2) 0.40575(5) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.46739(16) 0.33764(18) 0.38921(5) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.53826(16) 0.20841(19) 0.36439(5) 0.0213(3) Uani 1 1 d . U . . .
C4 C 0.69101(18) 0.2550(2) 0.36803(5) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.84728(18) 0.4623(2) 0.40164(6) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.917219 0.400345 0.387746 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8655(2) 0.6387(2) 0.39230(7) 0.0377(4) Uani 1 1 d . . . . .
H6A H 0.908478 0.659934 0.366184 0.045 Uiso 1 1 calc R U . . .
H6B H 0.780253 0.702222 0.393441 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9677(2) 0.6458(3) 0.43268(8) 0.0502(6) Uani 1 1 d . . . . .
H7A H 0.954017 0.738133 0.450680 0.060 Uiso 1 1 calc R U . . .
H7B H 1.066346 0.635363 0.427694 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9033(2) 0.4912(3) 0.44788(6) 0.0407(5) Uani 1 1 d . . . . .
H8A H 0.972653 0.412671 0.459678 0.049 Uiso 1 1 calc R U . . .
H8B H 0.830276 0.507796 0.466759 0.049 Uiso 1 1 calc R U . . .
C9 C 0.10865(19) 0.3595(2) 0.30958(5) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.25987(17) 0.3487(2) 0.32364(5) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.31585(18) 0.2337(2) 0.30283(5) 0.0246(3) Uani 1 1 d . . . . .
C12 C 0.2020(2) 0.1588(2) 0.27379(6) 0.0330(4) Uani 1 1 d . . . . .
C13 C -0.0597(2) 0.2070(3) 0.26048(6) 0.0400(5) Uani 1 1 d . . . . .
H13 H -0.125267 0.280274 0.272768 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0945(2) 0.2072(3) 0.21231(7) 0.0471(5) Uani 1 1 d . . . . .
H14A H -0.016984 0.172811 0.196724 0.057 Uiso 1 1 calc R U . . .
H14B H -0.136387 0.306557 0.200691 0.057 Uiso 1 1 calc R U . . .
C15 C -0.2006(2) 0.0770(3) 0.21870(8) 0.0533(6) Uani 1 1 d . . . . .
H15A H -0.201515 -0.010080 0.198071 0.064 Uiso 1 1 calc R U . . .
H15B H -0.295742 0.116756 0.220744 0.064 Uiso 1 1 calc R U . . .
C16 C -0.1177(2) 0.0398(3) 0.26178(7) 0.0467(5) Uani 1 1 d . . . . .
H16A H -0.176291 0.021302 0.284784 0.056 Uiso 1 1 calc R U . . .
H16B H -0.047146 -0.044123 0.260802 0.056 Uiso 1 1 calc R U . . .
C17 C 0.39955(17) 0.25531(19) 0.42683(5) 0.0219(3) Uani 1 1 d D . . . .
H17 H 0.349265 0.332503 0.443277 0.026 Uiso 0.0840(9) 1 calc R U P A 2
C18 C 0.52057(17) 0.17769(19) 0.45383(5) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.57099(19) 0.2150(2) 0.49518(5) 0.0278(3) Uani 1 1 d . . . . .
H19 H 0.524554 0.290170 0.510627 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6908(2) 0.1401(2) 0.51344(6) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.726471 0.164969 0.541600 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7586(2) 0.0305(2) 0.49138(6) 0.0365(4) Uani 1 1 d . . . . .
H21 H 0.840176 -0.019363 0.504414 0.044 Uiso 1 1 calc R U . . .
C22 C 0.70817(19) -0.0075(2) 0.45013(6) 0.0325(4) Uani 1 1 d . . . . .
H22 H 0.754902 -0.082892 0.434841 0.039 Uiso 1 1 calc R U . . .
C23 C 0.58878(18) 0.0661(2) 0.43162(5) 0.0250(3) Uani 1 1 d . U . . .
C24 C 0.52541(17) 0.04563(19) 0.38666(5) 0.0235(3) Uani 1 1 d D U . . .
H24 H 0.572942 -0.039793 0.372166 0.028 Uiso 0.9160(9) 1 calc R U P A 1
C25 C 0.37259(17) 0.01600(19) 0.38491(5) 0.0239(3) Uani 1 1 d . U . . .
C26 C 0.3001(2) -0.1021(2) 0.36200(6) 0.0316(4) Uani 1 1 d . . . . .
H26 H 0.348389 -0.178622 0.347534 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1562(2) -0.1077(2) 0.36036(7) 0.0385(4) Uani 1 1 d . . . . .
H27 H 0.105871 -0.189177 0.344998 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0862(2) 0.0047(2) 0.38100(6) 0.0367(4) Uani 1 1 d . . . . .
H28 H -0.012248 0.000450 0.379584 0.044 Uiso 1 1 calc R U . . .
C29 C 0.15876(19) 0.1248(2) 0.40394(6) 0.0295(4) Uani 1 1 d . . . . .
H29 H 0.110081 0.202259 0.417959 0.035 Uiso 1 1 calc R U . . .
C30 C 0.30245(17) 0.12969(19) 0.40602(5) 0.0230(3) 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
Br1 C17 1.9248(15) . ?
Br1A C24 1.835(3) . ?
S1 C2 1.8315(16) . ?
S1 C10 1.7215(17) . ?
S2 C3 1.8487(16) . ?
S2 C11 1.7234(18) . ?
O1 C1 1.205(2) . ?
O2 C4 1.206(2) . ?
O3 C9 1.203(2) . ?
O4 C12 1.200(2) . ?
N1 C1 1.382(2) . ?
N1 C4 1.378(2) . ?
N1 C5 1.460(2) . ?
N2 C9 1.390(2) . ?
N2 C12 1.395(3) . ?
N2 C13 1.458(2) . ?
C1 C2 1.546(2) . ?
C2 C3 1.557(2) . ?
C2 C17 1.594(2) . ?
C3 C4 1.523(2) . ?
C3 C24 1.566(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.541(3) . ?
C5 C8 1.535(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.553(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.485(2) . ?
C10 C11 1.330(2) . ?
C11 C12 1.500(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.537(3) . ?
C13 C16 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.545(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.524(2) . ?
C17 C30 1.524(2) . ?
C18 C19 1.392(2) . ?
C18 C23 1.394(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C23 C24 1.507(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.495(2) . ?
C25 C26 1.385(2) . ?
C25 C30 1.397(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?

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
C10 S1 C2 100.63(7) . . ?
C11 S2 C3 100.90(7) . . ?
C1 N1 C5 124.50(14) . . ?
C4 N1 C1 113.38(14) . . ?
C4 N1 C5 122.12(14) . . ?
C9 N2 C12 110.81(15) . . ?
C9 N2 C13 122.11(16) . . ?
C12 N2 C13 127.01(16) . . ?
O1 C1 N1 125.79(16) . . ?
O1 C1 C2 125.10(15) . . ?
N1 C1 C2 109.08(13) . . ?
C1 C2 S1 102.69(10) . . ?
C1 C2 C3 103.33(12) . . ?
C1 C2 C17 111.63(12) . . ?
C3 C2 S1 118.94(10) . . ?
C3 C2 C17 108.50(12) . . ?
C17 C2 S1 111.29(10) . . ?
C2 C3 S2 120.43(11) . . ?
C2 C3 C24 109.18(12) . . ?
C4 C3 S2 104.14(10) . . ?
C4 C3 C2 104.94(13) . . ?
C4 C3 C24 108.73(13) . . ?
C24 C3 S2 108.80(10) . . ?
O2 C4 N1 125.78(16) . . ?
O2 C4 C3 124.94(16) . . ?
N1 C4 C3 109.26(13) . . ?
N1 C5 H5 109.1 . . ?
N1 C5 C6 119.33(16) . . ?
N1 C5 C8 118.92(15) . . ?
C6 C5 H5 109.1 . . ?
C8 C5 H5 109.1 . . ?
C8 C5 C6 89.72(15) . . ?
C5 C6 H6A 114.1 . . ?
C5 C6 H6B 114.1 . . ?
H6A C6 H6B 111.3 . . ?
C7 C6 C5 87.28(16) . . ?
C7 C6 H6A 114.1 . . ?
C7 C6 H6B 114.1 . . ?
C6 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
C6 C7 C8 89.22(15) . . ?
H7A C7 H7B 111.0 . . ?
C8 C7 H7A 113.8 . . ?
C8 C7 H7B 113.8 . . ?
C5 C8 C7 86.85(16) . . ?
C5 C8 H8A 114.2 . . ?
C5 C8 H8B 114.2 . . ?
C7 C8 H8A 114.2 . . ?
C7 C8 H8B 114.2 . . ?
H8A C8 H8B 111.3 . . ?
O3 C9 N2 126.46(17) . . ?
O3 C9 C10 127.88(17) . . ?
N2 C9 C10 105.66(15) . . ?
C9 C10 S1 123.31(13) . . ?
C11 C10 S1 126.92(14) . . ?
C11 C10 C9 109.73(15) . . ?
C10 C11 S2 126.23(13) . . ?
C10 C11 C12 107.92(15) . . ?
C12 C11 S2 125.82(13) . . ?
O4 C12 N2 126.59(18) . . ?
O4 C12 C11 127.55(18) . . ?
N2 C12 C11 105.86(15) . . ?
N2 C13 H13 108.4 . . ?
N2 C13 C14 120.94(18) . . ?
N2 C13 C16 119.8(2) . . ?
C14 C13 H13 108.4 . . ?
C16 C13 H13 108.4 . . ?
C16 C13 C14 89.32(17) . . ?
C13 C14 H14A 114.2 . . ?
C13 C14 H14B 114.2 . . ?
C13 C14 C15 86.61(17) . . ?
H14A C14 H14B 111.4 . . ?
C15 C14 H14A 114.2 . . ?
C15 C14 H14B 114.2 . . ?
C14 C15 H15A 113.9 . . ?
C14 C15 H15B 113.9 . . ?
C14 C15 C16 88.73(17) . . ?
H15A C15 H15B 111.1 . . ?
C16 C15 H15A 113.9 . . ?
C16 C15 H15B 113.9 . . ?
C13 C16 C15 86.63(19) . . ?
C13 C16 H16A 114.2 . . ?
C13 C16 H16B 114.2 . . ?
C15 C16 H16A 114.2 . . ?
C15 C16 H16B 114.2 . . ?
H16A C16 H16B 111.4 . . ?
C2 C17 Br1 112.49(10) . . ?
C2 C17 H17 112.0 . . ?
C18 C17 Br1 111.38(10) . . ?
C18 C17 C2 105.09(12) . . ?
C18 C17 H17 112.0 . . ?
C30 C17 Br1 112.22(11) . . ?
C30 C17 C2 105.32(12) . . ?
C30 C17 H17 112.0 . . ?
C30 C17 C18 109.95(13) . . ?
C19 C18 C17 127.10(15) . . ?
C19 C18 C23 120.15(16) . . ?
C23 C18 C17 112.58(14) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.68(17) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.12(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.35(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.08(18) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C24 113.47(14) . . ?
C22 C23 C18 120.62(16) . . ?
C22 C23 C24 125.79(16) . . ?
C3 C24 Br1A 110.46(16) . . ?
C3 C24 H24 111.4 . . ?
C23 C24 Br1A 112.06(17) . . ?
C23 C24 C3 106.65(13) . . ?
C23 C24 H24 111.4 . . ?
C25 C24 Br1A 111.8(2) . . ?
C25 C24 C3 105.10(13) . . ?
C25 C24 C23 110.46(13) . . ?
C25 C24 H24 111.4 . . ?
C26 C25 C24 125.57(16) . . ?
C26 C25 C30 120.70(16) . . ?
C30 C25 C24 113.49(14) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.41(18) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.16(18) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.67(18) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.28(17) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C17 112.63(14) . . ?
C29 C30 C17 127.46(15) . . ?
C29 C30 C25 119.76(16) . . ?

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
Br1 C17 C18 C19 -6.8(2) . . . . ?
Br1 C17 C18 C23 177.86(12) . . . . ?
Br1 C17 C30 C25 -175.93(11) . . . . ?
Br1 C17 C30 C29 8.6(2) . . . . ?
Br1A C24 C25 C26 -6.7(2) . . . . ?
Br1A C24 C25 C30 178.98(16) . . . . ?
S1 C2 C3 S2 -4.91(17) . . . . ?
S1 C2 C3 C4 111.82(13) . . . . ?
S1 C2 C3 C24 -131.78(12) . . . . ?
S1 C2 C17 Br1 -45.69(13) . . . . ?
S1 C2 C17 C18 -167.03(10) . . . . ?
S1 C2 C17 C30 76.84(13) . . . . ?
S1 C10 C11 S2 -0.5(2) . . . . ?
S1 C10 C11 C12 -178.68(13) . . . . ?
S2 C3 C4 O2 -52.7(2) . . . . ?
S2 C3 C4 N1 128.44(12) . . . . ?
S2 C3 C24 Br1A 48.7(2) . . . . ?
S2 C3 C24 C23 170.71(11) . . . . ?
S2 C3 C24 C25 -71.99(13) . . . . ?
S2 C11 C12 O4 1.2(3) . . . . ?
S2 C11 C12 N2 -177.88(13) . . . . ?
O1 C1 C2 S1 54.81(19) . . . . ?
O1 C1 C2 C3 179.08(16) . . . . ?
O1 C1 C2 C17 -64.5(2) . . . . ?
O3 C9 C10 S1 -0.5(3) . . . . ?
O3 C9 C10 C11 -178.32(19) . . . . ?
N1 C1 C2 S1 -123.44(12) . . . . ?
N1 C1 C2 C3 0.83(17) . . . . ?
N1 C1 C2 C17 117.24(14) . . . . ?
N1 C5 C6 C7 143.40(17) . . . . ?
N1 C5 C8 C7 -143.51(18) . . . . ?
N2 C9 C10 S1 179.07(13) . . . . ?
N2 C9 C10 C11 1.3(2) . . . . ?
N2 C13 C14 C15 147.2(2) . . . . ?
N2 C13 C16 C15 -147.95(19) . . . . ?
C1 N1 C4 O2 -179.39(17) . . . . ?
C1 N1 C4 C3 -0.53(19) . . . . ?
C1 N1 C5 C6 -52.8(2) . . . . ?
C1 N1 C5 C8 54.9(2) . . . . ?
C1 C2 C3 S2 -117.81(12) . . . . ?
C1 C2 C3 C4 -1.08(15) . . . . ?
C1 C2 C3 C24 115.32(14) . . . . ?
C1 C2 C17 Br1 68.40(15) . . . . ?
C1 C2 C17 C18 -52.94(16) . . . . ?
C1 C2 C17 C30 -169.06(13) . . . . ?
C2 S1 C10 C9 142.11(14) . . . . ?
C2 S1 C10 C11 -40.48(17) . . . . ?
C2 C3 C4 O2 179.90(16) . . . . ?
C2 C3 C4 N1 1.02(17) . . . . ?
C2 C3 C24 Br1A -178.08(19) . . . . ?
C2 C3 C24 C23 -56.07(16) . . . . ?
C2 C3 C24 C25 61.23(15) . . . . ?
C2 C17 C18 C19 115.22(17) . . . . ?
C2 C17 C18 C23 -60.08(17) . . . . ?
C2 C17 C30 C25 61.37(16) . . . . ?
C2 C17 C30 C29 -114.13(17) . . . . ?
C3 S2 C11 C10 38.78(17) . . . . ?
C3 S2 C11 C12 -143.32(15) . . . . ?
C3 C2 C17 Br1 -178.38(10) . . . . ?
C3 C2 C17 C18 60.28(15) . . . . ?
C3 C2 C17 C30 -55.84(15) . . . . ?
C3 C24 C25 C26 113.18(18) . . . . ?
C3 C24 C25 C30 -61.18(17) . . . . ?
C4 N1 C1 O1 -178.46(17) . . . . ?
C4 N1 C1 C2 -0.22(19) . . . . ?
C4 N1 C5 C6 127.60(18) . . . . ?
C4 N1 C5 C8 -124.71(19) . . . . ?
C4 C3 C24 Br1A -64.1(2) . . . . ?
C4 C3 C24 C23 57.89(16) . . . . ?
C4 C3 C24 C25 175.19(12) . . . . ?
C5 N1 C1 O1 1.9(3) . . . . ?
C5 N1 C1 C2 -179.85(15) . . . . ?
C5 N1 C4 O2 0.2(3) . . . . ?
C5 N1 C4 C3 179.11(14) . . . . ?
C5 C6 C7 C8 -19.65(15) . . . . ?
C6 C5 C8 C7 -19.67(15) . . . . ?
C6 C7 C8 C5 19.74(16) . . . . ?
C8 C5 C6 C7 19.90(16) . . . . ?
C9 N2 C12 O4 -178.6(2) . . . . ?
C9 N2 C12 C11 0.5(2) . . . . ?
C9 N2 C13 C14 124.6(2) . . . . ?
C9 N2 C13 C16 -126.3(2) . . . . ?
C9 C10 C11 S2 177.24(13) . . . . ?
C9 C10 C11 C12 -0.97(19) . . . . ?
C10 S1 C2 C1 152.69(10) . . . . ?
C10 S1 C2 C3 39.45(13) . . . . ?
C10 S1 C2 C17 -87.75(11) . . . . ?
C10 C11 C12 O4 179.4(2) . . . . ?
C10 C11 C12 N2 0.3(2) . . . . ?
C11 S2 C3 C2 -32.81(14) . . . . ?
C11 S2 C3 C4 -149.95(11) . . . . ?
C11 S2 C3 C24 94.24(12) . . . . ?
C12 N2 C9 O3 178.55(19) . . . . ?
C12 N2 C9 C10 -1.0(2) . . . . ?
C12 N2 C13 C14 -58.6(3) . . . . ?
C12 N2 C13 C16 50.5(3) . . . . ?
C13 N2 C9 O3 -4.2(3) . . . . ?
C13 N2 C9 C10 176.22(18) . . . . ?
C13 N2 C12 O4 4.3(4) . . . . ?
C13 N2 C12 C11 -176.61(19) . . . . ?
C13 C14 C15 C16 -21.95(17) . . . . ?
C14 C13 C16 C15 -22.07(17) . . . . ?
C14 C15 C16 C13 22.06(17) . . . . ?
C16 C13 C14 C15 22.18(18) . . . . ?
C17 C2 C3 S2 123.59(12) . . . . ?
C17 C2 C3 C4 -119.68(13) . . . . ?
C17 C2 C3 C24 -3.28(17) . . . . ?
C17 C18 C19 C20 -174.32(16) . . . . ?
C17 C18 C23 C22 174.87(16) . . . . ?
C17 C18 C23 C24 -1.3(2) . . . . ?
C18 C17 C30 C25 -51.37(17) . . . . ?
C18 C17 C30 C29 133.13(17) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C23 C24 Br1A -177.3(2) . . . . ?
C18 C23 C24 C3 61.72(18) . . . . ?
C18 C23 C24 C25 -51.98(19) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C19 C18 C23 C24 -176.96(15) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C21 C22 C23 C24 176.20(17) . . . . ?
C22 C23 C24 Br1A 6.8(3) . . . . ?
C22 C23 C24 C3 -114.23(18) . . . . ?
C22 C23 C24 C25 132.08(18) . . . . ?
C23 C18 C19 C20 0.7(3) . . . . ?
C23 C24 C25 C26 -132.15(17) . . . . ?
C23 C24 C25 C30 53.49(18) . . . . ?
C24 C3 C4 O2 63.2(2) . . . . ?
C24 C3 C4 N1 -115.69(14) . . . . ?
C24 C25 C26 C27 -174.48(17) . . . . ?
C24 C25 C30 C17 -1.44(19) . . . . ?
C24 C25 C30 C29 174.45(15) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C25 C30 C17 -176.10(15) . . . . ?
C26 C25 C30 C29 -0.2(2) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C17 175.84(16) . . . . ?
C28 C29 C30 C25 0.6(2) . . . . ?
C30 C17 C18 C19 -131.89(17) . . . . ?
C30 C17 C18 C23 52.82(18) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


###===========###

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# 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_22talv01_121a_dic49br_rtglue_0h_0f
_database_code_depnum_ccdc_archive 'CCDC 2257542'
loop_
_audit_author_name
_audit_author_address
'Manuel Fernandes'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 N2 O4 S2, C14 H9 Br'
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5018(5)
_cell_length_b                   11.9360(5)
_cell_length_c                   11.9547(5)
_cell_angle_alpha                63.4820(10)
_cell_angle_beta                 78.390(2)
_cell_angle_gamma                62.1500(10)
_cell_volume                     1298.39(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.776
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.8165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1770
-1.00 0.00 -1.00 0.0640
0.00 -1.00 0.00 0.1040
-1.00 -1.00 -1.00 0.0810
1.00 1.00 1.00 0.1090
0.00 0.00 -1.00 0.1270
0.00 0.00 1.00 0.1880
-1.00 1.00 -1.00 0.0730
1.00 -1.00 1.00 0.0990
1.00 1.00 -1.00 0.1820
-1.00 -1.00 1.00 0.1820
1.00 1.00 0.00 0.1780
-1.00 -1.00 0.00 0.1740
1.00 3.00 1.00 0.1240
3.00 2.00 2.00 0.1170
3.00 2.00 3.00 0.0890
-3.00 -2.00 -3.00 0.0730
1.00 0.00 0.00 0.1430

_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.178
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79342
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5728
_reflns_number_total             6432
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.6336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Br2R)=Sof(H1R)=1-FVAR(1)
 Sof(Br1R)=Sof(H8R)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C19R(H19R), C27R(H27R)
3.b Secondary CH2 refined with riding coordinates:
 C20R(H20A,H20B), C21R(H21A,H21B), C22R(H22A,H22B), C28R(H28A,H28B), C29R(H29A,
 H29B), C30R(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C1R(H1R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C8R(H8R), C10R(H10R),
 C11R(H11R), C12R(H12R), C13R(H13R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1R Br 0.76804(3) 0.78703(3) 0.75086(3) 0.04623(12) Uani 0.9741(13) 1 d . . P
A 1
Br2R Br 0.7153(12) 0.2774(13) 0.7441(11) 0.045(4) Uiso 0.0259(13) 1 d . . P A 2
C1R C 0.7579(2) 0.6334(3) 0.7484(2) 0.0280(5) Uani 1 1 d . . . . .
H1R H 0.763643 0.710057 0.748805 0.034 Uiso 0.0259(13) 1 calc R U P A 2
C2R C 0.6417(2) 0.6573(2) 0.7023(2) 0.0255(4) Uani 1 1 d . . . . .
C3R C 0.5308(2) 0.7891(3) 0.6566(2) 0.0312(5) Uani 1 1 d . . . . .
H3R H 0.534558 0.868133 0.653660 0.037 Uiso 1 1 calc R U . . .
C4R C 0.4195(3) 0.8033(3) 0.6170(2) 0.0337(5) Uani 1 1 d . . . . .
H4R H 0.346858 0.892027 0.586976 0.040 Uiso 1 1 calc R U . . .
C5R C 0.4109(2) 0.6872(3) 0.6203(2) 0.0334(5) Uani 1 1 d . . . . .
H5R H 0.332138 0.697922 0.594395 0.040 Uiso 1 1 calc R U . . .
C6R C 0.5154(2) 0.5604(3) 0.6605(2) 0.0296(5) Uani 1 1 d . . . . .
H6R H 0.509321 0.483742 0.660449 0.036 Uiso 1 1 calc R U . . .
C7R C 0.6340(2) 0.5402(2) 0.7029(2) 0.0254(4) Uani 1 1 d . . . . .
C8R C 0.7415(2) 0.4102(2) 0.7460(2) 0.0283(5) Uani 1 1 d . . . . .
H8R H 0.736467 0.333370 0.745183 0.034 Uiso 0.9741(13) 1 calc R U P A 1
C9R C 0.8556(2) 0.3903(2) 0.7902(2) 0.0270(5) Uani 1 1 d . . . . .
C10R C 0.9660(3) 0.2567(3) 0.8322(2) 0.0350(5) Uani 1 1 d . . . . .
H10R H 0.960633 0.180228 0.830836 0.042 Uiso 1 1 calc R U . . .
C11R C 1.0783(3) 0.2376(3) 0.8742(2) 0.0395(6) Uani 1 1 d . . . . .
H11R H 1.151388 0.149005 0.899603 0.047 Uiso 1 1 calc R U . . .
C12R C 1.0858(3) 0.3497(3) 0.8798(3) 0.0398(6) Uani 1 1 d . . . . .
H12R H 1.163567 0.335058 0.911342 0.048 Uiso 1 1 calc R U . . .
C13R C 0.9834(3) 0.4789(3) 0.8408(2) 0.0350(5) Uani 1 1 d . . . . .
H13R H 0.991007 0.552678 0.845197 0.042 Uiso 1 1 calc R U . . .
C14R C 0.8649(2) 0.5044(2) 0.7934(2) 0.0268(4) Uani 1 1 d . . . . .
S1R S 0.98277(5) 0.35779(5) 0.49275(5) 0.02313(13) Uani 1 1 d . . . . .
O1R O 0.70070(17) 0.52840(19) 0.37272(18) 0.0327(4) Uani 1 1 d . . . . .
O2R O 0.74661(17) 0.88121(17) 0.38929(17) 0.0315(4) Uani 1 1 d . . . . .
N1R N 0.68658(19) 0.7335(2) 0.36294(18) 0.0263(4) Uani 1 1 d . . . . .
C15R C 0.7456(2) 0.5917(2) 0.3913(2) 0.0244(4) Uani 1 1 d . . . . .
C16R C 0.8770(2) 0.5327(2) 0.45023(19) 0.0216(4) Uani 1 1 d . . . . .
C17R C 0.8895(2) 0.6364(2) 0.4550(2) 0.0221(4) Uani 1 1 d . . . . .
C18R C 0.7683(2) 0.7676(2) 0.4001(2) 0.0231(4) Uani 1 1 d . . . . .
C19R C 0.5691(2) 0.8385(2) 0.2860(2) 0.0298(5) Uani 1 1 d . . . . .
H19R H 0.552561 0.931310 0.279192 0.036 Uiso 1 1 calc R U . . .
C20R C 0.4394(2) 0.8253(3) 0.3155(3) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.375154 0.882851 0.359076 0.044 Uiso 1 1 calc R U . . .
H20B H 0.449939 0.728344 0.358431 0.044 Uiso 1 1 calc R U . . .
C21R C 0.4147(2) 0.8904(3) 0.1728(3) 0.0368(6) Uani 1 1 d . . . . .
H21A H 0.359644 0.991811 0.137474 0.044 Uiso 1 1 calc R U . . .
H21B H 0.382196 0.842667 0.145750 0.044 Uiso 1 1 calc R U . . .
C22R C 0.5644(3) 0.8486(4) 0.1540(2) 0.0420(7) Uani 1 1 d . . . . .
H22A H 0.614659 0.759059 0.145627 0.050 Uiso 1 1 calc R U . . .
H22B H 0.586330 0.922268 0.086542 0.050 Uiso 1 1 calc R U . . .
S2R S 0.55282(6) 0.61205(6) 1.02282(5) 0.02613(13) Uani 1 1 d . . . . .
O3R O 0.82534(18) 0.3832(2) 1.15227(18) 0.0347(4) Uani 1 1 d . . . . .
O4R O 0.69233(19) 0.10703(18) 1.09296(18) 0.0345(4) Uani 1 1 d . . . . .
N2R N 0.79125(19) 0.2093(2) 1.14424(19) 0.0267(4) Uani 1 1 d . . . . .
C23R C 0.7603(2) 0.3442(2) 1.1244(2) 0.0251(4) Uani 1 1 d . . . . .
C24R C 0.6282(2) 0.4338(2) 1.0605(2) 0.0244(4) Uani 1 1 d . . . . .
C25R C 0.5887(2) 0.3533(2) 1.0439(2) 0.0247(4) Uani 1 1 d . . . . .
C26R C 0.6928(2) 0.2071(2) 1.0948(2) 0.0257(4) Uani 1 1 d . . . . .
C27R C 0.9019(2) 0.0828(2) 1.2178(2) 0.0270(4) Uani 1 1 d . . . . .
H27R H 0.893336 0.001034 1.222980 0.032 Uiso 1 1 calc R U . . .
C28R C 1.0444(2) 0.0632(3) 1.1823(2) 0.0327(5) Uani 1 1 d . . . . .
H28A H 1.054910 0.150571 1.143728 0.039 Uiso 1 1 calc R U . . .
H28B H 1.088738 0.006752 1.132738 0.039 Uiso 1 1 calc R U . . .
C29R C 1.0776(2) -0.0184(3) 1.3237(2) 0.0346(5) Uani 1 1 d . . . . .
H29A H 1.110165 -0.119920 1.353281 0.041 Uiso 1 1 calc R U . . .
H29B H 1.136056 0.003940 1.352162 0.041 Uiso 1 1 calc R U . . .
C30R C 0.9303(2) 0.0568(3) 1.3503(2) 0.0335(5) Uani 1 1 d . . . . .
H30A H 0.894399 -0.004248 1.418419 0.040 Uiso 1 1 calc R U . . .
H30B H 0.906981 0.142180 1.361341 0.040 Uiso 1 1 calc R U . . .


_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
Br1R C1R 1.905(2) . ?
Br2R C8R 1.757(13) . ?
C1R H1R 0.9500 . ?
C1R C2R 1.404(3) . ?
C1R C14R 1.390(3) . ?
C2R C3R 1.428(3) . ?
C2R C7R 1.437(3) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.363(4) . ?
C4R H4R 0.9500 . ?
C4R C5R 1.418(4) . ?
C5R H5R 0.9500 . ?
C5R C6R 1.360(4) . ?
C6R H6R 0.9500 . ?
C6R C7R 1.428(3) . ?
C7R C8R 1.397(3) . ?
C8R H8R 0.9500 . ?
C8R C9R 1.391(3) . ?
C9R C10R 1.434(3) . ?
C9R C14R 1.433(3) . ?
C10R H10R 0.9500 . ?
C10R C11R 1.362(4) . ?
C11R H11R 0.9500 . ?
C11R C12R 1.413(5) . ?
C12R H12R 0.9500 . ?
C12R C13R 1.365(4) . ?
C13R H13R 0.9500 . ?
C13R C14R 1.428(3) . ?
S1R C16R 1.739(2) . ?
S1R C17R 1.748(2) 2_766 ?
O1R C15R 1.203(3) . ?
O2R C18R 1.207(3) . ?
N1R C15R 1.396(3) . ?
N1R C18R 1.391(3) . ?
N1R C19R 1.460(3) . ?
C15R C16R 1.506(3) . ?
C16R C17R 1.338(3) . ?
C17R C18R 1.496(3) . ?
C19R H19R 1.0000 . ?
C19R C20R 1.528(4) . ?
C19R C22R 1.539(4) . ?
C20R H20A 0.9900 . ?
C20R H20B 0.9900 . ?
C20R C21R 1.549(4) . ?
C21R H21A 0.9900 . ?
C21R H21B 0.9900 . ?
C21R C22R 1.551(4) . ?
C22R H22A 0.9900 . ?
C22R H22B 0.9900 . ?
S2R C24R 1.749(2) . ?
S2R C25R 1.748(2) 2_667 ?
O3R C23R 1.205(3) . ?
O4R C26R 1.206(3) . ?
N2R C23R 1.390(3) . ?
N2R C26R 1.394(3) . ?
N2R C27R 1.463(3) . ?
C23R C24R 1.501(3) . ?
C24R C25R 1.336(3) . ?
C25R C26R 1.498(3) . ?
C27R H27R 1.0000 . ?
C27R C28R 1.540(3) . ?
C27R C30R 1.544(3) . ?
C28R H28A 0.9900 . ?
C28R H28B 0.9900 . ?
C28R C29R 1.547(4) . ?
C29R H29A 0.9900 . ?
C29R H29B 0.9900 . ?
C29R C30R 1.547(3) . ?
C30R H30A 0.9900 . ?
C30R H30B 0.9900 . ?

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
C2R C1R Br1R 117.83(18) . . ?
C2R C1R H1R 118.0 . . ?
C14R C1R Br1R 118.22(18) . . ?
C14R C1R H1R 118.0 . . ?
C14R C1R C2R 123.9(2) . . ?
C1R C2R C3R 124.5(2) . . ?
C1R C2R C7R 117.4(2) . . ?
C3R C2R C7R 118.1(2) . . ?
C2R C3R H3R 119.4 . . ?
C4R C3R C2R 121.1(2) . . ?
C4R C3R H3R 119.4 . . ?
C3R C4R H4R 119.6 . . ?
C3R C4R C5R 120.7(2) . . ?
C5R C4R H4R 119.6 . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R C4R 120.1(2) . . ?
C6R C5R H5R 120.0 . . ?
C5R C6R H6R 119.4 . . ?
C5R C6R C7R 121.3(2) . . ?
C7R C6R H6R 119.4 . . ?
C6R C7R C2R 118.7(2) . . ?
C8R C7R C2R 119.4(2) . . ?
C8R C7R C6R 121.9(2) . . ?
C7R C8R Br2R 113.9(4) . . ?
C7R C8R H8R 119.1 . . ?
C9R C8R Br2R 124.4(4) . . ?
C9R C8R C7R 121.7(2) . . ?
C9R C8R H8R 119.1 . . ?
C8R C9R C10R 121.1(2) . . ?
C8R C9R C14R 120.1(2) . . ?
C14R C9R C10R 118.8(2) . . ?
C9R C10R H10R 119.5 . . ?
C11R C10R C9R 121.0(3) . . ?
C11R C10R H10R 119.5 . . ?
C10R C11R H11R 120.1 . . ?
C10R C11R C12R 119.9(3) . . ?
C12R C11R H11R 120.1 . . ?
C11R C12R H12R 119.4 . . ?
C13R C12R C11R 121.2(3) . . ?
C13R C12R H12R 119.4 . . ?
C12R C13R H13R 119.6 . . ?
C12R C13R C14R 120.9(3) . . ?
C14R C13R H13R 119.6 . . ?
C1R C14R C9R 117.4(2) . . ?
C1R C14R C13R 124.4(2) . . ?
C13R C14R C9R 118.1(2) . . ?
C16R S1R C17R 95.73(10) . 2_766 ?
C15R N1R C19R 126.66(19) . . ?
C18R N1R C15R 110.00(18) . . ?
C18R N1R C19R 122.5(2) . . ?
O1R C15R N1R 127.0(2) . . ?
O1R C15R C16R 126.5(2) . . ?
N1R C15R C16R 106.55(18) . . ?
C15R C16R S1R 119.84(16) . . ?
C17R C16R S1R 132.15(17) . . ?
C17R C16R C15R 107.96(19) . . ?
C16R C17R S1R 132.12(17) . 2_766 ?
C16R C17R C18R 108.76(19) . . ?
C18R C17R S1R 119.10(16) . 2_766 ?
O2R C18R N1R 126.8(2) . . ?
O2R C18R C17R 126.5(2) . . ?
N1R C18R C17R 106.73(18) . . ?
N1R C19R H19R 108.6 . . ?
N1R C19R C20R 121.5(2) . . ?
N1R C19R C22R 118.6(2) . . ?
C20R C19R H19R 108.6 . . ?
C20R C19R C22R 89.37(19) . . ?
C22R C19R H19R 108.6 . . ?
C19R C20R H20A 114.0 . . ?
C19R C20R H20B 114.0 . . ?
C19R C20R C21R 87.9(2) . . ?
H20A C20R H20B 111.2 . . ?
C21R C20R H20A 114.0 . . ?
C21R C20R H20B 114.0 . . ?
C20R C21R H21A 114.0 . . ?
C20R C21R H21B 114.0 . . ?
C20R C21R C22R 88.16(19) . . ?
H21A C21R H21B 111.2 . . ?
C22R C21R H21A 114.0 . . ?
C22R C21R H21B 114.0 . . ?
C19R C22R C21R 87.45(19) . . ?
C19R C22R H22A 114.1 . . ?
C19R C22R H22B 114.1 . . ?
C21R C22R H22A 114.1 . . ?
C21R C22R H22B 114.1 . . ?
H22A C22R H22B 111.3 . . ?
C25R S2R C24R 95.85(11) 2_667 . ?
C23R N2R C26R 110.28(19) . . ?
C23R N2R C27R 126.67(19) . . ?
C26R N2R C27R 122.7(2) . . ?
O3R C23R N2R 127.5(2) . . ?
O3R C23R C24R 126.1(2) . . ?
N2R C23R C24R 106.39(19) . . ?
C23R C24R S2R 120.30(17) . . ?
C25R C24R S2R 131.31(18) . . ?
C25R C24R C23R 108.4(2) . . ?
C24R C25R S2R 132.84(19) . 2_667 ?
C24R C25R C26R 108.5(2) . . ?
C26R C25R S2R 118.65(17) . 2_667 ?
O4R C26R N2R 126.6(2) . . ?
O4R C26R C25R 127.0(2) . . ?
N2R C26R C25R 106.38(19) . . ?
N2R C27R H27R 108.5 . . ?
N2R C27R C28R 120.6(2) . . ?
N2R C27R C30R 120.2(2) . . ?
C28R C27R H27R 108.5 . . ?
C28R C27R C30R 88.78(18) . . ?
C30R C27R H27R 108.5 . . ?
C27R C28R H28A 114.1 . . ?
C27R C28R H28B 114.1 . . ?
C27R C28R C29R 87.16(18) . . ?
H28A C28R H28B 111.3 . . ?
C29R C28R H28A 114.1 . . ?
C29R C28R H28B 114.1 . . ?
C28R C29R H29A 113.9 . . ?
C28R C29R H29B 113.9 . . ?
H29A C29R H29B 111.1 . . ?
C30R C29R C28R 88.42(18) . . ?
C30R C29R H29A 113.9 . . ?
C30R C29R H29B 113.9 . . ?
C27R C30R C29R 87.01(19) . . ?
C27R C30R H30A 114.2 . . ?
C27R C30R H30B 114.2 . . ?
C29R C30R H30A 114.2 . . ?
C29R C30R H30B 114.2 . . ?
H30A C30R H30B 111.3 . . ?

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
Br1R C1R C2R C3R 0.3(3) . . . . ?
Br1R C1R C2R C7R -178.88(16) . . . . ?
Br1R C1R C14R C9R -179.71(16) . . . . ?
Br1R C1R C14R C13R -0.6(3) . . . . ?
Br2R C8R C9R C10R 3.5(6) . . . . ?
Br2R C8R C9R C14R -177.0(5) . . . . ?
C1R C2R C3R C4R -177.8(2) . . . . ?
C1R C2R C7R C6R 177.9(2) . . . . ?
C1R C2R C7R C8R -1.4(3) . . . . ?
C2R C1R C14R C9R 1.0(3) . . . . ?
C2R C1R C14R C13R -179.8(2) . . . . ?
C2R C3R C4R C5R 0.0(4) . . . . ?
C2R C7R C8R Br2R 178.7(5) . . . . ?
C2R C7R C8R C9R 0.9(3) . . . . ?
C3R C2R C7R C6R -1.3(3) . . . . ?
C3R C2R C7R C8R 179.4(2) . . . . ?
C3R C4R C5R C6R -1.5(4) . . . . ?
C4R C5R C6R C7R 1.5(4) . . . . ?
C5R C6R C7R C2R -0.1(3) . . . . ?
C5R C6R C7R C8R 179.1(2) . . . . ?
C6R C7R C8R Br2R -0.6(5) . . . . ?
C6R C7R C8R C9R -178.3(2) . . . . ?
C7R C2R C3R C4R 1.4(3) . . . . ?
C7R C8R C9R C10R -179.0(2) . . . . ?
C7R C8R C9R C14R 0.6(3) . . . . ?
C8R C9R C10R C11R 179.3(2) . . . . ?
C8R C9R C14R C1R -1.5(3) . . . . ?
C8R C9R C14R C13R 179.3(2) . . . . ?
C9R C10R C11R C12R 1.7(4) . . . . ?
C10R C9R C14R C1R 178.0(2) . . . . ?
C10R C9R C14R C13R -1.1(3) . . . . ?
C10R C11R C12R C13R -1.7(4) . . . . ?
C11R C12R C13R C14R 0.3(4) . . . . ?
C12R C13R C14R C1R -178.0(2) . . . . ?
C12R C13R C14R C9R 1.2(4) . . . . ?
C14R C1R C2R C3R 179.5(2) . . . . ?
C14R C1R C2R C7R 0.4(3) . . . . ?
C14R C9R C10R C11R -0.3(3) . . . . ?
S1R C16R C17R S1R -0.6(4) . . . 2_766 ?
S1R C16R C17R C18R 177.49(17) . . . . ?
S1R C17R C18R O2R -1.4(3) 2_766 . . . ?
S1R C17R C18R N1R 177.92(15) 2_766 . . . ?
O1R C15R C16R S1R 2.7(3) . . . . ?
O1R C15R C16R C17R -179.5(2) . . . . ?
N1R C15R C16R S1R -177.40(15) . . . . ?
N1R C15R C16R C17R 0.4(2) . . . . ?
N1R C19R C20R C21R -143.8(2) . . . . ?
N1R C19R C22R C21R 146.2(2) . . . . ?
C15R N1R C18R O2R -179.9(2) . . . . ?
C15R N1R C18R C17R 0.8(2) . . . . ?
C15R N1R C19R C20R 55.6(3) . . . . ?
C15R N1R C19R C22R -53.0(3) . . . . ?
C15R C16R C17R S1R -178.07(17) . . . 2_766 ?
C15R C16R C17R C18R 0.0(2) . . . . ?
C16R C17R C18R O2R -179.8(2) . . . . ?
C16R C17R C18R N1R -0.5(2) . . . . ?
C17R S1R C16R C15R 177.67(17) 2_766 . . . ?
C17R S1R C16R C17R 0.5(3) 2_766 . . . ?
C18R N1R C15R O1R 179.2(2) . . . . ?
C18R N1R C15R C16R -0.7(2) . . . . ?
C18R N1R C19R C20R -136.1(2) . . . . ?
C18R N1R C19R C22R 115.3(3) . . . . ?
C19R N1R C15R O1R -11.4(4) . . . . ?
C19R N1R C15R C16R 168.8(2) . . . . ?
C19R N1R C18R O2R 10.1(4) . . . . ?
C19R N1R C18R C17R -169.2(2) . . . . ?
C19R C20R C21R C22R 20.0(2) . . . . ?
C20R C19R C22R C21R 20.1(2) . . . . ?
C20R C21R C22R C19R -19.8(2) . . . . ?
C22R C19R C20R C21R -20.1(2) . . . . ?
S2R C24R C25R S2R 0.6(4) . . . 2_667 ?
S2R C24R C25R C26R -179.73(18) . . . . ?
S2R C25R C26R O4R 1.8(3) 2_667 . . . ?
S2R C25R C26R N2R -178.60(15) 2_667 . . . ?
O3R C23R C24R S2R -1.6(3) . . . . ?
O3R C23R C24R C25R 179.0(2) . . . . ?
N2R C23R C24R S2R 178.45(15) . . . . ?
N2R C23R C24R C25R -0.9(2) . . . . ?
N2R C27R C28R C29R 146.9(2) . . . . ?
N2R C27R C30R C29R -147.2(2) . . . . ?
C23R N2R C26R O4R 177.3(2) . . . . ?
C23R N2R C26R C25R -2.3(2) . . . . ?
C23R N2R C27R C28R -60.2(3) . . . . ?
C23R N2R C27R C30R 48.2(3) . . . . ?
C23R C24R C25R S2R 179.87(18) . . . 2_667 ?
C23R C24R C25R C26R -0.5(2) . . . . ?
C24R C25R C26R O4R -177.9(2) . . . . ?
C24R C25R C26R N2R 1.7(3) . . . . ?
C25R S2R C24R C23R -179.63(18) 2_667 . . . ?
C25R S2R C24R C25R -0.5(3) 2_667 . . . ?
C26R N2R C23R O3R -177.9(2) . . . . ?
C26R N2R C23R C24R 2.0(2) . . . . ?
C26R N2R C27R C28R 127.1(2) . . . . ?
C26R N2R C27R C30R -124.5(2) . . . . ?
C27R N2R C23R O3R 8.6(4) . . . . ?
C27R N2R C23R C24R -171.5(2) . . . . ?
C27R N2R C26R O4R -8.9(4) . . . . ?
C27R N2R C26R C25R 171.52(19) . . . . ?
C27R C28R C29R C30R -21.96(19) . . . . ?
C28R C27R C30R C29R -22.00(19) . . . . ?
C28R C29R C30R C27R 21.90(19) . . . . ?
C30R C27R C28R C29R 22.00(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour diffusion of DCM/Hexane'
