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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1566420'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 B Br N2 S'
_chemical_formula_weight         681.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.151(7)
_cell_length_b                   14.060(12)
_cell_length_c                   16.644(13)
_cell_angle_alpha                97.54(3)
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                102.91(3)
_cell_volume                     1835(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7230
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      22.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45663
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8114
_reflns_number_gt                4809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.7395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8114
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1964(3) 0.64916(16) 0.39572(14) 0.0410(5) Uani 1 1 d . . . . .
C2 C 0.1488(3) 0.62259(18) 0.47080(15) 0.0478(6) Uani 1 1 d . . . . .
H2 H 0.0427 0.5821 0.4735 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2595(3) 0.65652(17) 0.54159(15) 0.0461(6) Uani 1 1 d . . . . .
H3 H 0.2262 0.6354 0.5900 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4188(3) 0.72112(16) 0.54292(14) 0.0399(5) Uani 1 1 d . . . . .
C5 C 0.4601(3) 0.75144(16) 0.46757(14) 0.0387(5) Uani 1 1 d . . . . .
H5 H 0.5615 0.7969 0.4658 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3539(3) 0.71557(16) 0.39554(13) 0.0379(5) Uani 1 1 d . . . . .
C7 C 0.2105(3) 0.75623(17) 0.25837(13) 0.0422(6) Uani 1 1 d . . . . .
C8 C 0.1891(3) 0.83313(18) 0.21746(14) 0.0447(6) Uani 1 1 d . . . . .
H8 H 0.2834 0.8823 0.2120 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0276(3) 0.83918(19) 0.18364(14) 0.0485(6) Uani 1 1 d . . . . .
C10 C -0.1112(3) 0.7616(2) 0.19032(16) 0.0581(7) Uani 1 1 d . . . . .
H10 H -0.2175 0.7611 0.1661 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0905(3) 0.6856(2) 0.23297(16) 0.0563(7) Uani 1 1 d . . . . .
H11 H -0.1840 0.6353 0.2373 0.068 Uiso 1 1 calc R U . . .
C12 C 0.0690(3) 0.68284(18) 0.26978(14) 0.0456(6) Uani 1 1 d . . . . .
C13 C 0.0181(3) 0.9284(2) 0.14805(15) 0.0530(7) Uani 1 1 d . . . . .
H13 H 0.1234 0.9694 0.1449 0.064 Uiso 1 1 calc R U . . .
C14 C -0.1133(3) 0.9633(2) 0.11880(16) 0.0567(7) Uani 1 1 d . . . . .
C15 C -0.2841(5) 0.9084(3) 0.1165(3) 0.1140(16) Uani 1 1 d . . . . .
C16 C -0.0951(4) 1.0609(2) 0.08933(16) 0.0575(7) Uani 1 1 d . . . . .
C17 C 0.0447(4) 1.1381(2) 0.1158(2) 0.0820(10) Uani 1 1 d . . . . .
H17 H 0.1284 1.1290 0.1527 0.098 Uiso 1 1 calc R U . . .
C18 C 0.0619(5) 1.2287(3) 0.0881(2) 0.0928(11) Uani 1 1 d . . . . .
H18 H 0.1574 1.2791 0.1058 0.111 Uiso 1 1 calc R U . . .
C19 C -0.0631(5) 1.2437(2) 0.03429(19) 0.0743(9) Uani 1 1 d . . . . .
C20 C -0.2051(4) 1.1696(3) 0.00791(18) 0.0738(9) Uani 1 1 d . . . . .
H20 H -0.2896 1.1802 -0.0277 0.089 Uiso 1 1 calc R U . . .
C21 C -0.2213(4) 1.0787(2) 0.03498(17) 0.0661(8) Uani 1 1 d . . . . .
H21 H -0.3172 1.0287 0.0169 0.079 Uiso 1 1 calc R U . . .
C22 C -0.0335(4) 0.5175(2) 0.31254(18) 0.0661(8) Uani 1 1 d . . . . .
H22A H -0.1446 0.5301 0.3187 0.079 Uiso 1 1 calc R U . . .
H22B H -0.0075 0.4813 0.3556 0.079 Uiso 1 1 calc R U . . .
C23 C -0.0361(4) 0.4553(2) 0.2306(2) 0.0867(10) Uani 1 1 d . . . . .
H23A H -0.0750 0.4874 0.1882 0.130 Uiso 1 1 calc R U . . .
H23B H -0.1108 0.3917 0.2293 0.130 Uiso 1 1 calc R U . . .
H23C H 0.0759 0.4474 0.2224 0.130 Uiso 1 1 calc R U . . .
C24 C 0.6898(3) 0.85538(17) 0.62520(13) 0.0405(5) Uani 1 1 d . . . . .
C25 C 0.8644(3) 0.8521(2) 0.63724(15) 0.0491(6) Uani 1 1 d . . . . .
C26 C 0.9903(3) 0.9348(2) 0.63046(17) 0.0605(8) Uani 1 1 d . . . . .
H26 H 1.1028 0.9319 0.6391 0.073 Uiso 1 1 calc R U . . .
C27 C 0.9546(3) 1.0218(2) 0.61127(16) 0.0552(7) Uani 1 1 d . . . . .
C28 C 0.7841(3) 1.02609(19) 0.60174(15) 0.0512(6) Uani 1 1 d . . . . .
H28 H 0.7579 1.0843 0.5903 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6525(3) 0.94574(17) 0.60894(14) 0.0427(6) Uani 1 1 d . . . . .
C30 C 0.4710(3) 0.9609(2) 0.60334(18) 0.0568(7) Uani 1 1 d . . . . .
H30A H 0.3930 0.9006 0.6092 0.085 Uiso 0.5 1 calc R U P . .
H30B H 0.4619 1.0121 0.6459 0.085 Uiso 0.5 1 calc R U P . .
H30C H 0.4448 0.9796 0.5514 0.085 Uiso 0.5 1 calc R U P . .
H30D H 0.4735 1.0276 0.5952 0.085 Uiso 0.5 1 calc R U P . .
H30E H 0.4046 0.9161 0.5584 0.085 Uiso 0.5 1 calc R U P . .
H30F H 0.4216 0.9486 0.6529 0.085 Uiso 0.5 1 calc R U P . .
C31 C 0.9193(4) 0.7587(2) 0.6548(2) 0.0789(9) Uani 1 1 d . . . . .
H31A H 0.8877 0.7088 0.6077 0.118 Uiso 1 1 calc R U . . .
H31B H 0.8648 0.7351 0.7002 0.118 Uiso 1 1 calc R U . . .
H31C H 1.0397 0.7739 0.6674 0.118 Uiso 1 1 calc R U . . .
C32 C 1.0947(4) 1.1091(2) 0.6007(2) 0.0815(10) Uani 1 1 d . . . . .
H32A H 1.0464 1.1622 0.5877 0.122 Uiso 0.5 1 calc R U P . .
H32B H 1.1680 1.1304 0.6504 0.122 Uiso 0.5 1 calc R U P . .
H32C H 1.1585 1.0900 0.5574 0.122 Uiso 0.5 1 calc R U P . .
H32D H 1.2022 1.0929 0.6093 0.122 Uiso 0.5 1 calc R U P . .
H32E H 1.0806 1.1246 0.5466 0.122 Uiso 0.5 1 calc R U P . .
H32F H 1.0901 1.1651 0.6396 0.122 Uiso 0.5 1 calc R U P . .
C33 C 0.5204(3) 0.70047(18) 0.69874(14) 0.0448(6) Uani 1 1 d . . . . .
C34 C 0.5293(3) 0.5998(2) 0.69127(16) 0.0555(7) Uani 1 1 d . . . . .
C35 C 0.5199(4) 0.5509(2) 0.7595(2) 0.0710(9) Uani 1 1 d . . . . .
H35 H 0.5295 0.4858 0.7537 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4969(4) 0.5967(3) 0.8352(2) 0.0793(10) Uani 1 1 d . . . . .
C37 C 0.4832(4) 0.6944(3) 0.84272(17) 0.0753(9) Uani 1 1 d . . . . .
H37 H 0.4650 0.7256 0.8931 0.090 Uiso 1 1 calc R U . . .
C38 C 0.4959(3) 0.7473(2) 0.77647(15) 0.0544(7) Uani 1 1 d . . . . .
C39 C 0.4772(5) 0.8537(2) 0.79063(18) 0.0790(9) Uani 1 1 d . . . . .
H39A H 0.3685 0.8567 0.7667 0.119 Uiso 1 1 calc R U . . .
H39B H 0.5644 0.8948 0.7660 0.119 Uiso 1 1 calc R U . . .
H39C H 0.4870 0.8766 0.8481 0.119 Uiso 1 1 calc R U . . .
C40 C 0.5567(5) 0.5417(2) 0.6107(2) 0.0820(10) Uani 1 1 d . . . . .
H40A H 0.5609 0.5828 0.5688 0.123 Uiso 0.5 1 calc R U P . .
H40B H 0.6613 0.5216 0.6167 0.123 Uiso 0.5 1 calc R U P . .
H40C H 0.4651 0.4845 0.5962 0.123 Uiso 0.5 1 calc R U P . .
H40D H 0.5639 0.4765 0.6190 0.123 Uiso 0.5 1 calc R U P . .
H40E H 0.4636 0.5376 0.5711 0.123 Uiso 0.5 1 calc R U P . .
H40F H 0.6598 0.5747 0.5916 0.123 Uiso 0.5 1 calc R U P . .
C41 C 0.4868(6) 0.5414(4) 0.9090(3) 0.1332(18) Uani 1 1 d . . . . .
H41A H 0.4707 0.5843 0.9561 0.200 Uiso 0.5 1 calc R U P . .
H41B H 0.3934 0.4846 0.8984 0.200 Uiso 0.5 1 calc R U P . .
H41C H 0.5899 0.5206 0.9185 0.200 Uiso 0.5 1 calc R U P . .
H41D H 0.4987 0.4754 0.8926 0.200 Uiso 0.5 1 calc R U P . .
H41E H 0.5759 0.5751 0.9503 0.200 Uiso 0.5 1 calc R U P . .
H41F H 0.3794 0.5391 0.9302 0.200 Uiso 0.5 1 calc R U P . .
N1 N 0.0929(3) 0.61238(15) 0.32084(12) 0.0510(5) Uani 1 1 d . . . . .
N2 N -0.4244(5) 0.8680(4) 0.1142(4) 0.210(3) Uani 1 1 d . . . . .
B1 B 0.5428(3) 0.7597(2) 0.62350(16) 0.0400(6) Uani 1 1 d . . . . .
S1 S 0.41603(8) 0.74907(5) 0.30035(4) 0.04514(17) Uani 1 1 d . . . . .
Br1 Br -0.04236(7) 1.36721(3) -0.00437(3) 0.1158(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(3) . ?
C1 C6 1.409(3) . ?
C1 N1 1.426(3) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(3) . ?
C4 B1 1.583(4) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 S1 1.783(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.407(3) . ?
C7 S1 1.802(3) . ?
C8 C9 1.423(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(4) . ?
C9 C13 1.471(4) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.424(3) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(5) . ?
C14 C16 1.497(4) . ?
C15 N2 1.153(5) . ?
C16 C17 1.388(4) . ?
C16 C21 1.412(4) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 Br1 1.907(3) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N1 1.476(3) . ?
C22 C23 1.517(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.425(3) . ?
C24 C25 1.436(3) . ?
C24 B1 1.585(4) . ?
C25 C26 1.391(4) . ?
C25 C31 1.534(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(4) . ?
C27 C32 1.515(4) . ?
C28 C29 1.397(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.540(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 C38 1.419(4) . ?
C33 C34 1.424(4) . ?
C33 B1 1.591(4) . ?
C34 C35 1.400(4) . ?
C34 C40 1.531(4) . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(5) . ?
C36 C41 1.534(4) . ?
C37 C38 1.405(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.527(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.7(2) . . ?
C2 C1 N1 123.0(2) . . ?
C6 C1 N1 119.3(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 115.5(2) . . ?
C3 C4 B1 122.6(2) . . ?
C5 C4 B1 121.8(2) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 S1 121.20(18) . . ?
C1 C6 S1 117.96(17) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 S1 121.68(18) . . ?
C12 C7 S1 118.44(18) . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C13 125.3(2) . . ?
C8 C9 C13 117.3(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.3(2) . . ?
C7 C12 N1 118.2(2) . . ?
C11 C12 N1 123.4(2) . . ?
C14 C13 C9 133.2(3) . . ?
C14 C13 H13 113.4 . . ?
C9 C13 H13 113.4 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 C16 124.5(3) . . ?
C15 C14 C16 114.4(2) . . ?
N2 C15 C14 176.8(4) . . ?
C17 C16 C21 117.5(3) . . ?
C17 C16 C14 121.3(2) . . ?
C21 C16 C14 121.2(3) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 Br1 118.8(2) . . ?
C18 C19 Br1 120.7(3) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C16 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N1 C22 C23 111.6(2) . . ?
N1 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N1 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.9(2) . . ?
C29 C24 B1 120.7(2) . . ?
C25 C24 B1 121.2(2) . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 C31 117.8(2) . . ?
C24 C25 C31 122.4(2) . . ?
C27 C26 C25 122.6(3) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.7(2) . . ?
C26 C27 C32 121.2(3) . . ?
C28 C27 C32 121.0(3) . . ?
C29 C28 C27 122.1(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C24 119.8(2) . . ?
C28 C29 C30 117.7(2) . . ?
C24 C29 C30 122.4(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30D 109.5 . . ?
H30A C30 H30D 141.1 . . ?
H30B C30 H30D 56.3 . . ?
H30C C30 H30D 56.3 . . ?
C29 C30 H30E 109.5 . . ?
H30A C30 H30E 56.3 . . ?
H30B C30 H30E 141.1 . . ?
H30C C30 H30E 56.3 . . ?
H30D C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30A C30 H30F 56.3 . . ?
H30B C30 H30F 56.3 . . ?
H30C C30 H30F 141.1 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C32 H32D 109.5 . . ?
H32A C32 H32D 141.1 . . ?
H32B C32 H32D 56.3 . . ?
H32C C32 H32D 56.3 . . ?
C27 C32 H32E 109.5 . . ?
H32A C32 H32E 56.3 . . ?
H32B C32 H32E 141.1 . . ?
H32C C32 H32E 56.3 . . ?
H32D C32 H32E 109.5 . . ?
C27 C32 H32F 109.5 . . ?
H32A C32 H32F 56.3 . . ?
H32B C32 H32F 56.3 . . ?
H32C C32 H32F 141.1 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C38 C33 C34 117.6(2) . . ?
C38 C33 B1 121.0(2) . . ?
C34 C33 B1 121.3(2) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 C40 117.2(3) . . ?
C33 C34 C40 122.4(2) . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 C41 120.9(4) . . ?
C37 C36 C41 120.9(4) . . ?
C36 C37 C38 121.9(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 C39 118.0(3) . . ?
C33 C38 C39 122.0(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C40 H40D 109.5 . . ?
H40A C40 H40D 141.1 . . ?
H40B C40 H40D 56.3 . . ?
H40C C40 H40D 56.3 . . ?
C34 C40 H40E 109.5 . . ?
H40A C40 H40E 56.3 . . ?
H40B C40 H40E 141.1 . . ?
H40C C40 H40E 56.3 . . ?
H40D C40 H40E 109.5 . . ?
C34 C40 H40F 109.5 . . ?
H40A C40 H40F 56.3 . . ?
H40B C40 H40F 56.3 . . ?
H40C C40 H40F 141.1 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C41 H41D 109.5 . . ?
H41A C41 H41D 141.1 . . ?
H41B C41 H41D 56.3 . . ?
H41C C41 H41D 56.3 . . ?
C36 C41 H41E 109.5 . . ?
H41A C41 H41E 56.3 . . ?
H41B C41 H41E 141.1 . . ?
H41C C41 H41E 56.3 . . ?
H41D C41 H41E 109.5 . . ?
C36 C41 H41F 109.5 . . ?
H41A C41 H41F 56.3 . . ?
H41B C41 H41F 56.3 . . ?
H41C C41 H41F 141.1 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C12 N1 C1 116.89(19) . . ?
C12 N1 C22 119.1(2) . . ?
C1 N1 C22 119.7(2) . . ?
C4 B1 C24 118.2(2) . . ?
C4 B1 C33 119.6(2) . . ?
C24 B1 C33 122.1(2) . . ?
C6 S1 C7 96.93(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.9(4) . . . . ?
N1 C1 C2 C3 176.3(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 B1 179.6(2) . . . . ?
C3 C4 C5 C6 -3.3(3) . . . . ?
B1 C4 C5 C6 178.0(2) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C5 C6 S1 -175.80(17) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
N1 C1 C6 C5 -178.6(2) . . . . ?
C2 C1 C6 S1 179.58(18) . . . . ?
N1 C1 C6 S1 -0.7(3) . . . . ?
C12 C7 C8 C9 -2.1(4) . . . . ?
S1 C7 C8 C9 179.61(18) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
C7 C8 C9 C13 174.7(2) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C13 C9 C10 C11 -173.0(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C8 C7 C12 C11 5.2(3) . . . . ?
S1 C7 C12 C11 -176.52(19) . . . . ?
C8 C7 C12 N1 -172.1(2) . . . . ?
S1 C7 C12 N1 6.2(3) . . . . ?
C10 C11 C12 C7 -3.8(4) . . . . ?
C10 C11 C12 N1 173.3(2) . . . . ?
C10 C9 C13 C14 4.7(5) . . . . ?
C8 C9 C13 C14 -172.1(3) . . . . ?
C9 C13 C14 C15 -2.0(5) . . . . ?
C9 C13 C14 C16 176.0(3) . . . . ?
C13 C14 C16 C17 -23.9(4) . . . . ?
C15 C14 C16 C17 154.2(4) . . . . ?
C13 C14 C16 C21 157.5(3) . . . . ?
C15 C14 C16 C21 -24.3(4) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C14 C16 C17 C18 179.8(3) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C17 C18 C19 Br1 180.0(3) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
Br1 C19 C20 C21 179.4(2) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
C14 C16 C21 C20 179.6(3) . . . . ?
C29 C24 C25 C26 -1.9(3) . . . . ?
B1 C24 C25 C26 173.7(2) . . . . ?
C29 C24 C25 C31 -179.8(2) . . . . ?
B1 C24 C25 C31 -4.2(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C31 C25 C26 C27 177.2(3) . . . . ?
C25 C26 C27 C28 2.5(4) . . . . ?
C25 C26 C27 C32 -177.3(3) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
C32 C27 C28 C29 178.2(2) . . . . ?
C27 C28 C29 C24 -1.0(4) . . . . ?
C27 C28 C29 C30 175.8(2) . . . . ?
C25 C24 C29 C28 2.7(3) . . . . ?
B1 C24 C29 C28 -172.9(2) . . . . ?
C25 C24 C29 C30 -173.9(2) . . . . ?
B1 C24 C29 C30 10.5(3) . . . . ?
C38 C33 C34 C35 -2.2(4) . . . . ?
B1 C33 C34 C35 175.9(2) . . . . ?
C38 C33 C34 C40 -179.5(3) . . . . ?
B1 C33 C34 C40 -1.4(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C40 C34 C35 C36 179.4(3) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C34 C35 C36 C41 179.9(3) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C41 C36 C37 C38 178.5(3) . . . . ?
C36 C37 C38 C33 1.2(4) . . . . ?
C36 C37 C38 C39 179.4(3) . . . . ?
C34 C33 C38 C37 0.6(4) . . . . ?
B1 C33 C38 C37 -177.5(2) . . . . ?
C34 C33 C38 C39 -177.4(3) . . . . ?
B1 C33 C38 C39 4.5(4) . . . . ?
C7 C12 N1 C1 44.0(3) . . . . ?
C11 C12 N1 C1 -133.1(3) . . . . ?
C7 C12 N1 C22 -159.4(2) . . . . ?
C11 C12 N1 C22 23.5(4) . . . . ?
C2 C1 N1 C12 132.1(2) . . . . ?
C6 C1 N1 C12 -47.6(3) . . . . ?
C2 C1 N1 C22 -24.4(4) . . . . ?
C6 C1 N1 C22 155.9(2) . . . . ?
C23 C22 N1 C12 66.1(3) . . . . ?
C23 C22 N1 C1 -137.9(3) . . . . ?
C3 C4 B1 C24 -161.3(2) . . . . ?
C5 C4 B1 C24 17.3(3) . . . . ?
C3 C4 B1 C33 20.5(3) . . . . ?
C5 C4 B1 C33 -160.9(2) . . . . ?
C29 C24 B1 C4 56.8(3) . . . . ?
C25 C24 B1 C4 -118.7(2) . . . . ?
C29 C24 B1 C33 -125.0(2) . . . . ?
C25 C24 B1 C33 59.5(3) . . . . ?
C38 C33 B1 C4 -123.3(3) . . . . ?
C34 C33 B1 C4 58.7(3) . . . . ?
C38 C33 B1 C24 58.5(3) . . . . ?
C34 C33 B1 C24 -119.5(3) . . . . ?
C5 C6 S1 C7 -143.19(19) . . . . ?
C1 C6 S1 C7 38.8(2) . . . . ?
C8 C7 S1 C6 136.2(2) . . . . ?
C12 C7 S1 C6 -42.0(2) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566422'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Br N2 S'
_chemical_formula_weight         433.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5728(2)
_cell_length_b                   13.7128(3)
_cell_length_c                   13.8757(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.5420(10)
_cell_angle_gamma                90
_cell_volume                     1907.31(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      30.39

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.275
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31753
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3348
_reflns_number_gt                2283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2(Bruker, 2012)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+5.2779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3348
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0538(5) 0.3314(4) 0.5828(4) 0.0468(12) Uani 1 1 d . . . . .
C2 C 1.0162(5) 0.2384(4) 0.5937(4) 0.0550(14) Uani 1 1 d . . . . .
H2 H 1.0587 0.1862 0.5741 0.066 Uiso 1 1 calc R U . . .
C3 C 0.9141(5) 0.2218(3) 0.6341(4) 0.0534(14) Uani 1 1 d . . . . .
H3 H 0.8889 0.1579 0.6413 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8486(4) 0.2969(3) 0.6642(3) 0.0377(10) Uani 1 1 d . . . . .
C5 C 0.8884(5) 0.3915(3) 0.6502(4) 0.0588(15) Uani 1 1 d . . . . .
H5 H 0.8450 0.4442 0.6679 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9906(5) 0.4085(4) 0.6106(4) 0.0608(16) Uani 1 1 d . . . . .
H6 H 1.0165 0.4720 0.6028 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7387(4) 0.2789(3) 0.7063(3) 0.0371(10) Uani 1 1 d . . . . .
C8 C 0.7048(5) 0.1779(3) 0.7117(4) 0.0499(13) Uani 1 1 d . . . . .
C9 C 0.6714(5) 0.3501(3) 0.7360(4) 0.0427(11) Uani 1 1 d . . . . .
H9 H 0.7041 0.4124 0.7318 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5575(4) 0.3482(3) 0.7733(4) 0.0411(11) Uani 1 1 d . . . . .
C11 C 0.4876(4) 0.2657(3) 0.7871(4) 0.0409(11) Uani 1 1 d . . . . .
H11 H 0.5170 0.2044 0.7751 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3760(4) 0.2727(3) 0.8181(3) 0.0371(10) Uani 1 1 d . . . . .
C13 C 0.3286(4) 0.3635(3) 0.8381(4) 0.0405(11) Uani 1 1 d . . . . .
C14 C 0.4008(5) 0.4460(3) 0.8275(4) 0.0491(13) Uani 1 1 d . . . . .
H14 H 0.3745 0.5071 0.8429 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5100(5) 0.4380(3) 0.7946(4) 0.0494(13) Uani 1 1 d . . . . .
H15 H 0.5539 0.4946 0.7862 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1775(4) 0.1974(3) 0.8815(4) 0.0380(10) Uani 1 1 d . . . . .
C17 C 0.1101(5) 0.1226(3) 0.9108(4) 0.0520(13) Uani 1 1 d . . . . .
H17 H 0.1318 0.0583 0.9019 0.062 Uiso 1 1 calc R U . . .
C18 C 0.0111(6) 0.1419(4) 0.9530(5) 0.0676(16) Uani 1 1 d . . . . .
H18 H -0.0345 0.0912 0.9719 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0190(5) 0.2369(4) 0.9667(5) 0.0624(16) Uani 1 1 d . . . . .
H19 H -0.0867 0.2507 0.9940 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0496(5) 0.3122(3) 0.9408(4) 0.0513(13) Uani 1 1 d . . . . .
H20 H 0.0296 0.3761 0.9532 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1487(4) 0.2949(3) 0.8961(4) 0.0404(11) Uani 1 1 d . . . . .
C22 C 0.1546(6) 0.4729(4) 0.8640(5) 0.0682(17) Uani 1 1 d . . . . .
H22A H 0.1703 0.5106 0.8097 0.082 Uiso 1 1 calc R U . . .
H22B H 0.0589 0.4672 0.8494 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2118(7) 0.5260(4) 0.9616(6) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.1713 0.5893 0.9565 0.140 Uiso 1 1 calc R U . . .
H23B H 0.1949 0.4899 1.0154 0.140 Uiso 1 1 calc R U . . .
H23C H 0.3063 0.5333 0.9758 0.140 Uiso 1 1 calc R U . . .
N1 N 0.6827(5) 0.0967(3) 0.7153(4) 0.0759(16) Uani 1 1 d . . . . .
N2 N 0.2123(4) 0.3736(3) 0.8652(4) 0.0545(12) Uani 1 1 d . . . . .
S1 S 0.29365(14) 0.16284(8) 0.82285(13) 0.0595(4) Uani 1 1 d . . . . .
Br1 Br 1.19319(6) 0.35495(5) 0.52885(6) 0.0766(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
C1 C2 1.358(7) . ?
C1 C6 1.371(6) . ?
C1 Br1 1.881(5) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(6) . ?
C4 C7 1.478(6) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.347(6) . ?
C7 C8 1.439(6) . ?
C8 N1 1.141(6) . ?
C9 C10 1.455(6) . ?
C9 H9 0.9300 . ?
C10 C15 1.397(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 S1 1.751(4) . ?
C13 C14 1.398(6) . ?
C13 N2 1.403(5) . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.382(6) . ?
C16 C21 1.400(6) . ?
C16 S1 1.741(4) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(6) . ?
C20 H20 0.9300 . ?
C21 N2 1.409(6) . ?
C22 C23 1.486(8) . ?
C22 N2 1.490(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.5(4) . . ?
C2 C1 Br1 120.0(3) . . ?
C6 C1 Br1 119.5(4) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C7 121.9(4) . . ?
C5 C4 C7 121.3(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C7 C8 121.2(4) . . ?
C9 C7 C4 123.9(4) . . ?
C8 C7 C4 114.9(4) . . ?
N1 C8 C7 177.2(5) . . ?
C7 C9 C10 132.3(4) . . ?
C7 C9 H9 113.8 . . ?
C10 C9 H9 113.8 . . ?
C15 C10 C11 116.3(4) . . ?
C15 C10 C9 117.0(4) . . ?
C11 C10 C9 126.6(4) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 S1 115.9(3) . . ?
C13 C12 S1 122.9(3) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 N2 120.1(4) . . ?
C12 C13 N2 122.7(4) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 122.5(4) . . ?
C14 C15 H15 118.8 . . ?
C10 C15 H15 118.8 . . ?
C17 C16 C21 120.7(4) . . ?
C17 C16 S1 116.2(3) . . ?
C21 C16 S1 123.1(3) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 117.0(4) . . ?
C20 C21 N2 120.2(4) . . ?
C16 C21 N2 122.8(4) . . ?
C23 C22 N2 113.0(5) . . ?
C23 C22 H22A 109.0 . . ?
N2 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
N2 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 N2 C21 123.3(4) . . ?
C13 N2 C22 118.6(4) . . ?
C21 N2 C22 118.1(4) . . ?
C16 S1 C12 102.5(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
C6 C1 C2 C3 -0.7(9) . . . . ?
Br1 C1 C2 C3 179.6(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C2 C3 C4 C7 179.3(5) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C7 C4 C5 C6 -179.8(5) . . . . ?
C2 C1 C6 C5 0.2(9) . . . . ?
Br1 C1 C6 C5 180.0(4) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
C3 C4 C7 C9 -179.6(5) . . . . ?
C5 C4 C7 C9 -1.5(8) . . . . ?
C3 C4 C7 C8 -0.9(7) . . . . ?
C5 C4 C7 C8 177.2(5) . . . . ?
C8 C7 C9 C10 -2.5(9) . . . . ?
C4 C7 C9 C10 176.0(5) . . . . ?
C7 C9 C10 C15 -178.1(5) . . . . ?
C7 C9 C10 C11 -0.2(9) . . . . ?
C15 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C11 C12 -176.6(5) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C10 C11 C12 S1 175.6(4) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
S1 C12 C13 C14 -177.3(4) . . . . ?
C11 C12 C13 N2 177.0(5) . . . . ?
S1 C12 C13 N2 1.1(7) . . . . ?
C12 C13 C14 C15 2.8(8) . . . . ?
N2 C13 C14 C15 -175.7(5) . . . . ?
C13 C14 C15 C10 -2.1(8) . . . . ?
C11 C10 C15 C14 0.0(8) . . . . ?
C9 C10 C15 C14 178.1(5) . . . . ?
C21 C16 C17 C18 1.3(8) . . . . ?
S1 C16 C17 C18 -176.6(5) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C17 C18 C19 C20 -1.2(10) . . . . ?
C18 C19 C20 C21 2.4(9) . . . . ?
C19 C20 C21 C16 -1.7(8) . . . . ?
C19 C20 C21 N2 176.6(5) . . . . ?
C17 C16 C21 C20 -0.1(7) . . . . ?
S1 C16 C21 C20 177.6(4) . . . . ?
C17 C16 C21 N2 -178.4(5) . . . . ?
S1 C16 C21 N2 -0.7(7) . . . . ?
C14 C13 N2 C21 -167.5(5) . . . . ?
C12 C13 N2 C21 14.0(8) . . . . ?
C14 C13 N2 C22 10.9(7) . . . . ?
C12 C13 N2 C22 -167.5(5) . . . . ?
C20 C21 N2 C13 167.4(5) . . . . ?
C16 C21 N2 C13 -14.4(8) . . . . ?
C20 C21 N2 C22 -11.0(7) . . . . ?
C16 C21 N2 C22 167.2(5) . . . . ?
C23 C22 N2 C13 -87.8(6) . . . . ?
C23 C22 N2 C21 90.8(6) . . . . ?
C17 C16 S1 C12 -170.1(4) . . . . ?
C21 C16 S1 C12 12.1(5) . . . . ?
C11 C12 S1 C16 171.6(4) . . . . ?
C13 C12 S1 C16 -12.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 N1 0.93 2.62 3.453(6) 149.6 .
C22 H22A S1 0.97 2.89 3.835(6) 165.9 2_556

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1566421'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 B Br N2 S'
_chemical_formula_weight         681.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6323(7)
_cell_length_b                   13.5037(11)
_cell_length_c                   52.648(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.701(2)
_cell_angle_gamma                90
_cell_volume                     6833.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    88020
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83419
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             11009
_reflns_number_gt                7974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+22.4309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11009
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.36726(6) 0.80698(4) 0.15240(2) 0.03350(18) Uani 1 1 d . . . . .
S1 S -0.31963(13) 0.63742(9) 0.32566(3) 0.0213(3) Uani 1 1 d . . . . .
C35 C 0.0949(5) 0.7565(3) 0.22157(9) 0.0178(12) Uani 1 1 d . . . . .
N1 N -0.4321(4) 0.8480(3) 0.33395(7) 0.0146(9) Uani 1 1 d . . . . .
C34 C 0.0010(5) 0.7430(3) 0.24263(9) 0.0154(12) Uani 1 1 d . . . . .
C40 C 0.1657(5) 0.8453(4) 0.21870(10) 0.0206(12) Uani 1 1 d . . . . .
H40 H 0.1553 0.8964 0.2302 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1107(5) 0.6819(4) 0.20376(10) 0.0219(13) Uani 1 1 d . . . . .
H36 H 0.0660 0.6215 0.2056 0.026 Uiso 1 1 calc R U . . .
C38 C 0.2628(5) 0.7841(4) 0.18114(10) 0.0220(13) Uani 1 1 d . . . . .
C5 C -0.2948(5) 0.3205(4) 0.43463(10) 0.0212(13) Uani 1 1 d . . . . .
H5 H -0.2253 0.2890 0.4447 0.025 Uiso 1 1 calc R U . . .
C20 C -0.3763(5) 0.6258(3) 0.37534(9) 0.0172(12) Uani 1 1 d . . . . .
H20 H -0.3328 0.5645 0.3747 0.021 Uiso 1 1 calc R U . . .
C32 C -0.2925(5) 0.9204(3) 0.30172(9) 0.0179(12) Uani 1 1 d . . . . .
H32 H -0.3286 0.9825 0.3051 0.021 Uiso 1 1 calc R U . . .
C2 C -0.5011(5) 0.4147(3) 0.40443(9) 0.0150(11) Uani 1 1 d . . . . .
C21 C -0.3789(5) 0.6869(3) 0.35416(9) 0.0170(12) Uani 1 1 d . . . . .
C37 C 0.1922(5) 0.6965(4) 0.18341(10) 0.0276(13) Uani 1 1 d . . . . .
H37 H 0.1992 0.6471 0.1713 0.033 Uiso 1 1 calc R U . . .
C41 C -0.0352(5) 0.6419(4) 0.24793(10) 0.0273(14) Uani 1 1 d . . . . .
C10 C -0.4439(4) 0.6435(3) 0.44829(9) 0.0153(11) Uani 1 1 d . . . . .
C23 C -0.5069(5) 0.8071(4) 0.37621(10) 0.0202(12) Uani 1 1 d . . . . .
H23 H -0.5542 0.8671 0.3767 0.024 Uiso 1 1 calc R U . . .
C22 C -0.4385(5) 0.7817(3) 0.35437(10) 0.0162(12) Uani 1 1 d . . . . .
C27 C -0.3324(5) 0.8388(3) 0.31580(9) 0.0148(11) Uani 1 1 d . . . . .
C3 C -0.4871(5) 0.3121(4) 0.40413(10) 0.0194(12) Uani 1 1 d . . . . .
H3 H -0.5485 0.2748 0.3937 0.023 Uiso 1 1 calc R U . . .
C31 C -0.2003(5) 0.9105(3) 0.28284(9) 0.0170(12) Uani 1 1 d . . . . .
H31 H -0.1766 0.9664 0.2738 0.020 Uiso 1 1 calc R U . . .
C33 C -0.0500(5) 0.8178(4) 0.25598(9) 0.0180(12) Uani 1 1 d . . . . .
H33 H -0.0214 0.8800 0.2509 0.022 Uiso 1 1 calc R U . . .
C4 C -0.3844(5) 0.2642(3) 0.41900(10) 0.0205(13) Uani 1 1 d . . . . .
C39 C 0.2512(5) 0.8583(4) 0.19891(10) 0.0207(12) Uani 1 1 d . . . . .
H39 H 0.3009 0.9169 0.1976 0.025 Uiso 1 1 calc R U . . .
C28 C -0.2716(5) 0.7472(3) 0.31027(9) 0.0155(11) Uani 1 1 d . . . . .
C30 C -0.1415(5) 0.8201(3) 0.27691(9) 0.0141(11) Uani 1 1 d . . . . .
C19 C -0.4373(5) 0.6537(4) 0.39776(9) 0.0178(12) Uani 1 1 d . . . . .
C25 C -0.5062(5) 0.9430(3) 0.33554(10) 0.0168(12) Uani 1 1 d . . . . .
H25A H -0.5964 0.9307 0.3421 0.020 Uiso 1 1 calc R U . . .
H25B H -0.5219 0.9697 0.3185 0.020 Uiso 1 1 calc R U . . .
C12 C -0.5641(5) 0.6695(3) 0.48702(9) 0.0180(12) Uani 1 1 d . . . . .
H12 H -0.6290 0.6479 0.4981 0.022 Uiso 1 1 calc R U . . .
N2 N -0.0623(6) 0.5609(4) 0.25142(11) 0.0547(17) Uani 1 1 d . . . . .
C1 C -0.4107(5) 0.4728(3) 0.42031(9) 0.0151(12) Uani 1 1 d . . . . .
C29 C -0.1767(5) 0.7384(4) 0.29174(9) 0.0175(12) Uani 1 1 d . . . . .
H29 H -0.1355 0.6773 0.2891 0.021 Uiso 1 1 calc R U . . .
C26 C -0.4308(5) 1.0204(3) 0.35219(10) 0.0209(13) Uani 1 1 d . . . . .
H26A H -0.4856 1.0798 0.3522 0.031 Uiso 1 1 calc R U . . .
H26B H -0.4169 0.9957 0.3693 0.031 Uiso 1 1 calc R U . . .
H26C H -0.3423 1.0348 0.3456 0.031 Uiso 1 1 calc R U . . .
C14 C -0.3947(5) 0.7857(4) 0.47574(10) 0.0210(12) Uani 1 1 d . . . . .
H14 H -0.3423 0.8423 0.4794 0.025 Uiso 1 1 calc R U . . .
C6 C -0.3059(5) 0.4232(4) 0.43566(9) 0.0181(12) Uani 1 1 d . . . . .
C17 C -0.6163(5) 0.5141(3) 0.46304(10) 0.0210(12) Uani 1 1 d . . . . .
H17A H -0.5900 0.4816 0.4479 0.032 Uiso 0.5 1 calc R U P . .
H17B H -0.5928 0.4728 0.4775 0.032 Uiso 0.5 1 calc R U P . .
H17C H -0.7147 0.5261 0.4618 0.032 Uiso 0.5 1 calc R U P . .
H17D H -0.6750 0.5054 0.4769 0.032 Uiso 0.5 1 calc R U P . .
H17E H -0.6722 0.5142 0.4473 0.032 Uiso 0.5 1 calc R U P . .
H17F H -0.5503 0.4608 0.4630 0.032 Uiso 0.5 1 calc R U P . .
C24 C -0.5053(5) 0.7448(3) 0.39694(10) 0.0188(12) Uani 1 1 d . . . . .
H24 H -0.5517 0.7645 0.4110 0.023 Uiso 1 1 calc R U . . .
C15 C -0.3690(5) 0.7321(3) 0.45416(10) 0.0180(12) Uani 1 1 d . . . . .
C11 C -0.5392(5) 0.6121(3) 0.46610(9) 0.0149(11) Uani 1 1 d . . . . .
C18 C -0.5282(5) 0.8225(4) 0.51437(10) 0.0281(14) Uani 1 1 d . . . . .
H18A H -0.6002 0.7917 0.5234 0.042 Uiso 1 1 calc R U . . .
H18B H -0.4463 0.8300 0.5256 0.042 Uiso 1 1 calc R U . . .
H18C H -0.5592 0.8863 0.5083 0.042 Uiso 1 1 calc R U . . .
C7 C -0.6198(5) 0.4574(4) 0.38793(10) 0.0231(13) Uani 1 1 d . . . . .
H7A H -0.6198 0.5282 0.3896 0.035 Uiso 0.5 1 calc R U P . .
H7B H -0.6093 0.4398 0.3705 0.035 Uiso 0.5 1 calc R U P . .
H7C H -0.7062 0.4314 0.3932 0.035 Uiso 0.5 1 calc R U P . .
H7D H -0.6704 0.4047 0.3793 0.035 Uiso 0.5 1 calc R U P . .
H7E H -0.6809 0.4932 0.3984 0.035 Uiso 0.5 1 calc R U P . .
H7F H -0.5840 0.5015 0.3756 0.035 Uiso 0.5 1 calc R U P . .
B1 B -0.4294(5) 0.5880(4) 0.42206(12) 0.0174(14) Uani 1 1 d . . . . .
C9 C -0.2033(5) 0.4799(4) 0.45299(10) 0.0297(14) Uani 1 1 d . . . . .
H9A H -0.2235 0.5494 0.4517 0.045 Uiso 0.5 1 calc R U P . .
H9B H -0.2106 0.4584 0.4702 0.045 Uiso 0.5 1 calc R U P . .
H9C H -0.1107 0.4679 0.4480 0.045 Uiso 0.5 1 calc R U P . .
H9D H -0.1397 0.4344 0.4616 0.045 Uiso 0.5 1 calc R U P . .
H9E H -0.1526 0.5254 0.4431 0.045 Uiso 0.5 1 calc R U P . .
H9F H -0.2525 0.5159 0.4653 0.045 Uiso 0.5 1 calc R U P . .
C13 C -0.4952(5) 0.7587(4) 0.49207(10) 0.0209(12) Uani 1 1 d . . . . .
C8 C -0.3703(6) 0.1531(4) 0.41799(11) 0.0337(14) Uani 1 1 d . . . . .
H8A H -0.2942 0.1325 0.4295 0.051 Uiso 0.5 1 calc R U P . .
H8B H -0.4547 0.1229 0.4229 0.051 Uiso 0.5 1 calc R U P . .
H8C H -0.3530 0.1331 0.4010 0.051 Uiso 0.5 1 calc R U P . .
H8D H -0.4404 0.1265 0.4061 0.051 Uiso 0.5 1 calc R U P . .
H8E H -0.2799 0.1361 0.4127 0.051 Uiso 0.5 1 calc R U P . .
H8F H -0.3816 0.1259 0.4346 0.051 Uiso 0.5 1 calc R U P . .
C16 C -0.2537(5) 0.7695(4) 0.43857(10) 0.0259(13) Uani 1 1 d . . . . .
H16A H -0.2451 0.7270 0.4242 0.039 Uiso 1 1 calc R U . . .
H16B H -0.2751 0.8356 0.4328 0.039 Uiso 1 1 calc R U . . .
H16C H -0.1677 0.7699 0.4489 0.039 Uiso 1 1 calc R U . . .
Br2 Br 0.91172(6) 0.34725(5) 0.15959(2) 0.0426(2) Uani 1 1 d . . . . .
S2 S 0.21667(13) 0.15678(9) 0.32972(3) 0.0215(3) Uani 1 1 d . . . . .
C76 C 0.6264(5) 0.2884(3) 0.22643(9) 0.0168(12) Uani 1 1 d . . . . .
C63 C 0.0739(4) 0.2951(3) 0.35689(9) 0.0145(11) Uani 1 1 d . . . . .
N3 N 0.0796(4) 0.3620(3) 0.33643(7) 0.0146(9) Uani 1 1 d . . . . .
C74 C 0.4653(5) 0.3443(4) 0.25875(9) 0.0184(12) Uani 1 1 d . . . . .
H74 H 0.4819 0.4071 0.2524 0.022 Uiso 1 1 calc R U . . .
C77 C 0.6527(5) 0.2139(4) 0.20918(10) 0.0220(13) Uani 1 1 d . . . . .
H77 H 0.6119 0.1520 0.2108 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2156(5) -0.1694(3) 0.43474(9) 0.0169(12) Uani 1 1 d . . . . .
H44 H 0.2867 -0.1998 0.4447 0.020 Uiso 1 1 calc R U . . .
C46 C 0.0248(5) -0.1796(3) 0.40403(9) 0.0159(12) Uani 1 1 d . . . . .
H46 H -0.0345 -0.2171 0.3932 0.019 Uiso 1 1 calc R U . . .
C64 C 0.0012(5) 0.3179(3) 0.37823(9) 0.0170(12) Uani 1 1 d . . . . .
H64 H -0.0468 0.3776 0.3787 0.020 Uiso 1 1 calc R U . . .
C80 C 0.7802(5) 0.3961(4) 0.20468(10) 0.0214(13) Uani 1 1 d . . . . .
H80 H 0.8248 0.4567 0.2033 0.026 Uiso 1 1 calc R U . . .
C62 C 0.1402(4) 0.2026(3) 0.35680(9) 0.0134(11) Uani 1 1 d . . . . .
C75 C 0.5314(5) 0.2711(3) 0.24718(10) 0.0175(12) Uani 1 1 d . . . . .
C79 C 0.8015(5) 0.3219(4) 0.18741(10) 0.0254(13) Uani 1 1 d . . . . .
C61 C 0.1371(5) 0.1392(3) 0.37753(9) 0.0178(12) Uani 1 1 d . . . . .
H61 H 0.1825 0.0785 0.3769 0.021 Uiso 1 1 calc R U . . .
C81 C 0.6924(5) 0.3801(4) 0.22396(10) 0.0180(12) Uani 1 1 d . . . . .
H81 H 0.6768 0.4307 0.2354 0.022 Uiso 1 1 calc R U . . .
C72 C 0.3021(5) 0.4302(4) 0.28444(10) 0.0208(12) Uani 1 1 d . . . . .
H72 H 0.3178 0.4857 0.2746 0.025 Uiso 1 1 calc R U . . .
C42 C 0.0949(5) -0.0189(3) 0.42122(9) 0.0150(12) Uani 1 1 d . . . . .
C67 C 0.0660(5) 0.5364(3) 0.35377(9) 0.0196(12) Uani 1 1 d . . . . .
H67A H 0.0065 0.5934 0.3533 0.029 Uiso 1 1 calc R U . . .
H67B H 0.0806 0.5134 0.3710 0.029 Uiso 1 1 calc R U . . .
H67C H 0.1538 0.5537 0.3473 0.029 Uiso 1 1 calc R U . . .
C60 C 0.0676(5) 0.1633(3) 0.39952(9) 0.0158(12) Uani 1 1 d . . . . .
C47 C 0.0065(5) -0.0775(3) 0.40481(9) 0.0155(12) Uani 1 1 d . . . . .
C68 C 0.1794(5) 0.3554(3) 0.31837(9) 0.0143(11) Uani 1 1 d . . . . .
C71 C 0.3722(4) 0.3431(3) 0.27950(9) 0.0149(11) Uani 1 1 d . . . . .
C69 C 0.2514(5) 0.2672(3) 0.31376(9) 0.0158(12) Uani 1 1 d . . . . .
C45 C 0.1287(5) -0.2271(3) 0.41887(10) 0.0168(12) Uani 1 1 d . . . . .
C58 C -0.1178(5) 0.0167(3) 0.46341(10) 0.0219(12) Uani 1 1 d . . . . .
H58A H -0.0906 -0.0143 0.4481 0.033 Uiso 0.5 1 calc R U P . .
H58B H -0.0942 -0.0258 0.4777 0.033 Uiso 0.5 1 calc R U P . .
H58C H -0.2164 0.0280 0.4621 0.033 Uiso 0.5 1 calc R U P . .
H58D H -0.1769 0.0063 0.4772 0.033 Uiso 0.5 1 calc R U P . .
H58E H -0.1733 0.0177 0.4476 0.033 Uiso 0.5 1 calc R U P . .
H58F H -0.0511 -0.0361 0.4631 0.033 Uiso 0.5 1 calc R U P . .
C73 C 0.2105(5) 0.4375(3) 0.30324(9) 0.0179(12) Uani 1 1 d . . . . .
H73 H 0.1681 0.4980 0.3061 0.021 Uiso 1 1 calc R U . . .
N4 N 0.5044(6) 0.0877(4) 0.25911(11) 0.0536(17) Uani 1 1 d . . . . .
C70 C 0.3463(5) 0.2620(4) 0.29515(9) 0.0183(12) Uani 1 1 d . . . . .
H70 H 0.3941 0.2031 0.2930 0.022 Uiso 1 1 calc R U . . .
C51 C 0.0533(5) 0.1495(3) 0.44990(9) 0.0166(12) Uani 1 1 d . . . . .
C50 C 0.2997(5) -0.0107(4) 0.45432(10) 0.0264(13) Uani 1 1 d . . . . .
H50A H 0.2774 0.0586 0.4535 0.040 Uiso 0.5 1 calc R U P . .
H50B H 0.2918 -0.0343 0.4714 0.040 Uiso 0.5 1 calc R U P . .
H50C H 0.3932 -0.0205 0.4495 0.040 Uiso 0.5 1 calc R U P . .
H50D H 0.3642 -0.0560 0.4627 0.040 Uiso 0.5 1 calc R U P . .
H50E H 0.3498 0.0368 0.4449 0.040 Uiso 0.5 1 calc R U P . .
H50F H 0.2485 0.0230 0.4668 0.040 Uiso 0.5 1 calc R U P . .
C65 C -0.0010(5) 0.2542(3) 0.39860(10) 0.0193(12) Uani 1 1 d . . . . .
H65 H -0.0507 0.2727 0.4124 0.023 Uiso 1 1 calc R U . . .
C78 C 0.7394(5) 0.2312(4) 0.18954(10) 0.0248(13) Uani 1 1 d . . . . .
H78 H 0.7553 0.1813 0.1779 0.030 Uiso 1 1 calc R U . . .
C53 C -0.0688(5) 0.1704(3) 0.48844(10) 0.0194(12) Uani 1 1 d . . . . .
H53 H -0.1340 0.1473 0.4993 0.023 Uiso 1 1 calc R U . . .
C57 C 0.2450(5) 0.2756(4) 0.44142(10) 0.0243(13) Uani 1 1 d . . . . .
H57A H 0.2543 0.2340 0.4268 0.036 Uiso 0.5 1 calc R U P . .
H57B H 0.2241 0.3420 0.4359 0.036 Uiso 0.5 1 calc R U P . .
H57C H 0.3305 0.2752 0.4519 0.036 Uiso 0.5 1 calc R U P . .
H57D H 0.2849 0.3334 0.4496 0.036 Uiso 0.5 1 calc R U P . .
H57E H 0.3152 0.2255 0.4405 0.036 Uiso 0.5 1 calc R U P . .
H57F H 0.2088 0.2923 0.4246 0.036 Uiso 0.5 1 calc R U P . .
C59 C -0.0352(5) 0.3209(4) 0.51686(10) 0.0285(14) Uani 1 1 d . . . . .
H59A H -0.1081 0.2896 0.5255 0.043 Uiso 1 1 calc R U . . .
H59B H 0.0462 0.3268 0.5283 0.043 Uiso 1 1 calc R U . . .
H59C H -0.0650 0.3856 0.5112 0.043 Uiso 1 1 calc R U . . .
C55 C 0.1007(5) 0.2883(4) 0.47839(10) 0.0204(12) Uani 1 1 d . . . . .
H55 H 0.1527 0.3446 0.4826 0.024 Uiso 1 1 calc R U . . .
C43 C 0.1997(5) -0.0675(3) 0.43623(9) 0.0142(11) Uani 1 1 d . . . . .
C66 C -0.0024(5) 0.4543(3) 0.33728(10) 0.0170(12) Uani 1 1 d . . . . .
H66A H -0.0921 0.4388 0.3437 0.020 Uiso 1 1 calc R U . . .
H66B H -0.0190 0.4791 0.3201 0.020 Uiso 1 1 calc R U . . .
C82 C 0.5148(6) 0.1687(4) 0.25404(11) 0.0302(14) Uani 1 1 d . . . . .
C56 C 0.1286(5) 0.2370(3) 0.45661(10) 0.0169(12) Uani 1 1 d . . . . .
C48 C -0.1135(5) -0.0347(4) 0.38850(10) 0.0236(13) Uani 1 1 d . . . . .
H48A H -0.1153 0.0359 0.3906 0.035 Uiso 0.5 1 calc R U P . .
H48B H -0.1022 -0.0502 0.3710 0.035 Uiso 0.5 1 calc R U P . .
H48C H -0.1992 -0.0625 0.3935 0.035 Uiso 0.5 1 calc R U P . .
H48D H -0.1625 -0.0871 0.3795 0.035 Uiso 0.5 1 calc R U P . .
H48E H -0.1756 -0.0010 0.3991 0.035 Uiso 0.5 1 calc R U P . .
H48F H -0.0786 0.0113 0.3766 0.035 Uiso 0.5 1 calc R U P . .
C54 C -0.0016(5) 0.2594(4) 0.49419(10) 0.0196(12) Uani 1 1 d . . . . .
C49 C 0.1453(6) -0.3378(3) 0.41728(10) 0.0273(13) Uani 1 1 d . . . . .
H49A H 0.0756 -0.3643 0.4053 0.041 Uiso 0.5 1 calc R U P . .
H49B H 0.2360 -0.3532 0.4118 0.041 Uiso 0.5 1 calc R U P . .
H49C H 0.1349 -0.3665 0.4337 0.041 Uiso 0.5 1 calc R U P . .
H49D H 0.2220 -0.3584 0.4286 0.041 Uiso 0.5 1 calc R U P . .
H49E H 0.0617 -0.3695 0.4221 0.041 Uiso 0.5 1 calc R U P . .
H49F H 0.1627 -0.3561 0.4002 0.041 Uiso 0.5 1 calc R U P . .
B2 B 0.0721(5) 0.0958(4) 0.42354(12) 0.0167(14) Uani 1 1 d . . . . .
C52 C -0.0423(5) 0.1148(3) 0.46711(9) 0.0145(11) 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 C38 1.896(5) . ?
S1 C28 1.766(5) . ?
S1 C21 1.770(5) . ?
C35 C36 1.392(7) . ?
C35 C40 1.392(7) . ?
C35 C34 1.486(6) . ?
N1 C22 1.403(6) . ?
N1 C27 1.403(6) . ?
N1 C25 1.473(6) . ?
C34 C33 1.341(6) . ?
C34 C41 1.441(7) . ?
C40 C39 1.381(7) . ?
C36 C37 1.383(7) . ?
C38 C37 1.373(7) . ?
C38 C39 1.380(7) . ?
C5 C4 1.382(7) . ?
C5 C6 1.392(7) . ?
C20 C21 1.386(6) . ?
C20 C19 1.404(6) . ?
C32 C31 1.381(6) . ?
C32 C27 1.395(6) . ?
C2 C3 1.393(7) . ?
C2 C1 1.406(7) . ?
C2 C7 1.505(7) . ?
C21 C22 1.404(6) . ?
C41 N2 1.142(6) . ?
C10 C11 1.419(6) . ?
C10 C15 1.420(6) . ?
C10 B1 1.585(8) . ?
C23 C24 1.378(7) . ?
C23 C22 1.404(7) . ?
C27 C28 1.407(6) . ?
C3 C4 1.381(7) . ?
C31 C30 1.390(6) . ?
C33 C30 1.455(6) . ?
C4 C8 1.509(7) . ?
C28 C29 1.385(6) . ?
C30 C29 1.406(6) . ?
C19 C24 1.394(6) . ?
C19 B1 1.554(8) . ?
C25 C26 1.518(6) . ?
C12 C11 1.381(6) . ?
C12 C13 1.392(7) . ?
C1 C6 1.420(7) . ?
C1 B1 1.570(7) . ?
C14 C15 1.383(7) . ?
C14 C13 1.385(7) . ?
C6 C9 1.509(7) . ?
C17 C11 1.520(6) . ?
C15 C16 1.510(6) . ?
C18 C13 1.507(7) . ?
Br2 C79 1.895(5) . ?
S2 C69 1.754(5) . ?
S2 C62 1.758(5) . ?
C76 C77 1.389(7) . ?
C76 C81 1.402(6) . ?
C76 C75 1.488(6) . ?
C63 C64 1.396(6) . ?
C63 C62 1.404(6) . ?
C63 N3 1.410(6) . ?
N3 C68 1.398(6) . ?
N3 C66 1.477(5) . ?
C74 C75 1.342(6) . ?
C74 C71 1.458(6) . ?
C77 C78 1.390(7) . ?
C44 C45 1.384(7) . ?
C44 C43 1.388(6) . ?
C46 C45 1.387(7) . ?
C46 C47 1.390(6) . ?
C64 C65 1.376(6) . ?
C80 C79 1.376(7) . ?
C80 C81 1.380(6) . ?
C62 C61 1.389(6) . ?
C75 C82 1.441(7) . ?
C79 C78 1.371(7) . ?
C61 C60 1.412(6) . ?
C72 C73 1.371(6) . ?
C72 C71 1.389(6) . ?
C42 C43 1.404(6) . ?
C42 C47 1.415(7) . ?
C42 B2 1.570(7) . ?
C67 C66 1.531(6) . ?
C60 C65 1.394(6) . ?
C60 B2 1.557(7) . ?
C47 C48 1.510(7) . ?
C68 C69 1.408(6) . ?
C68 C73 1.409(6) . ?
C71 C70 1.403(6) . ?
C69 C70 1.384(6) . ?
C45 C49 1.506(6) . ?
C58 C52 1.518(6) . ?
N4 C82 1.132(6) . ?
C51 C52 1.413(6) . ?
C51 C56 1.419(6) . ?
C51 B2 1.587(8) . ?
C50 C43 1.518(7) . ?
C53 C54 1.389(7) . ?
C53 C52 1.389(7) . ?
C57 C56 1.510(6) . ?
C59 C54 1.506(7) . ?
C55 C56 1.381(7) . ?
C55 C54 1.385(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
C28 S1 C21 100.4(2) . . ?
C36 C35 C40 118.3(5) . . ?
C36 C35 C34 120.8(4) . . ?
C40 C35 C34 120.8(4) . . ?
C22 N1 C27 122.1(4) . . ?
C22 N1 C25 117.8(4) . . ?
C27 N1 C25 118.1(4) . . ?
C33 C34 C41 120.6(4) . . ?
C33 C34 C35 124.0(4) . . ?
C41 C34 C35 115.3(4) . . ?
C39 C40 C35 120.8(5) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 Br1 120.1(4) . . ?
C39 C38 Br1 119.6(4) . . ?
C4 C5 C6 121.6(5) . . ?
C21 C20 C19 122.0(4) . . ?
C31 C32 C27 121.2(4) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 C7 116.4(4) . . ?
C1 C2 C7 123.2(4) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 S1 117.9(4) . . ?
C22 C21 S1 120.3(4) . . ?
C38 C37 C36 120.0(5) . . ?
N2 C41 C34 177.8(6) . . ?
C11 C10 C15 116.7(4) . . ?
C11 C10 B1 122.1(4) . . ?
C15 C10 B1 121.0(4) . . ?
C24 C23 C22 121.2(5) . . ?
N1 C22 C21 122.5(4) . . ?
N1 C22 C23 121.2(4) . . ?
C21 C22 C23 116.3(4) . . ?
C32 C27 N1 121.1(4) . . ?
C32 C27 C28 116.8(4) . . ?
N1 C27 C28 122.0(4) . . ?
C4 C3 C2 121.7(5) . . ?
C32 C31 C30 122.4(4) . . ?
C34 C33 C30 132.3(5) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 C8 120.6(5) . . ?
C5 C4 C8 120.9(5) . . ?
C38 C39 C40 119.8(5) . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 S1 117.1(3) . . ?
C27 C28 S1 121.3(3) . . ?
C31 C30 C29 116.6(4) . . ?
C31 C30 C33 117.7(4) . . ?
C29 C30 C33 125.7(4) . . ?
C24 C19 C20 115.6(4) . . ?
C24 C19 B1 121.8(4) . . ?
C20 C19 B1 122.6(4) . . ?
N1 C25 C26 114.7(4) . . ?
C11 C12 C13 122.2(4) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 B1 121.2(4) . . ?
C6 C1 B1 120.9(4) . . ?
C28 C29 C30 121.1(4) . . ?
C15 C14 C13 122.8(5) . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C9 118.7(5) . . ?
C1 C6 C9 121.2(4) . . ?
C23 C24 C19 123.1(5) . . ?
C14 C15 C10 120.3(4) . . ?
C14 C15 C16 116.6(4) . . ?
C10 C15 C16 123.0(4) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 C17 117.7(4) . . ?
C10 C11 C17 121.5(4) . . ?
C19 B1 C1 121.1(5) . . ?
C19 B1 C10 116.4(4) . . ?
C1 B1 C10 122.4(5) . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 C18 121.6(5) . . ?
C12 C13 C18 121.5(5) . . ?
C69 S2 C62 101.1(2) . . ?
C77 C76 C81 118.4(4) . . ?
C77 C76 C75 120.9(4) . . ?
C81 C76 C75 120.7(4) . . ?
C64 C63 C62 116.8(4) . . ?
C64 C63 N3 121.3(4) . . ?
C62 C63 N3 121.9(4) . . ?
C68 N3 C63 122.7(4) . . ?
C68 N3 C66 117.8(4) . . ?
C63 N3 C66 118.1(4) . . ?
C75 C74 C71 131.7(5) . . ?
C76 C77 C78 120.6(5) . . ?
C45 C44 C43 121.9(5) . . ?
C45 C46 C47 122.1(5) . . ?
C65 C64 C63 121.5(4) . . ?
C79 C80 C81 119.8(5) . . ?
C61 C62 C63 120.9(4) . . ?
C61 C62 S2 116.9(3) . . ?
C63 C62 S2 122.0(4) . . ?
C74 C75 C82 121.9(4) . . ?
C74 C75 C76 123.3(4) . . ?
C82 C75 C76 114.7(4) . . ?
C78 C79 C80 120.8(5) . . ?
C78 C79 Br2 119.6(4) . . ?
C80 C79 Br2 119.6(4) . . ?
C62 C61 C60 122.5(4) . . ?
C80 C81 C76 120.6(5) . . ?
C73 C72 C71 122.6(5) . . ?
C43 C42 C47 117.7(4) . . ?
C43 C42 B2 121.1(4) . . ?
C47 C42 B2 121.2(4) . . ?
C65 C60 C61 115.1(4) . . ?
C65 C60 B2 122.2(4) . . ?
C61 C60 B2 122.7(4) . . ?
C46 C47 C42 120.0(5) . . ?
C46 C47 C48 117.2(4) . . ?
C42 C47 C48 122.7(4) . . ?
N3 C68 C69 122.7(4) . . ?
N3 C68 C73 121.0(4) . . ?
C69 C68 C73 116.3(4) . . ?
C72 C71 C70 116.4(4) . . ?
C72 C71 C74 117.4(4) . . ?
C70 C71 C74 126.2(4) . . ?
C70 C69 C68 121.3(4) . . ?
C70 C69 S2 116.8(4) . . ?
C68 C69 S2 121.7(4) . . ?
C44 C45 C46 117.7(4) . . ?
C44 C45 C49 122.0(5) . . ?
C46 C45 C49 120.2(5) . . ?
C72 C73 C68 121.4(4) . . ?
C69 C70 C71 121.8(4) . . ?
C52 C51 C56 117.4(4) . . ?
C52 C51 B2 121.7(4) . . ?
C56 C51 B2 120.9(4) . . ?
C64 C65 C60 123.1(5) . . ?
C79 C78 C77 119.8(5) . . ?
C54 C53 C52 122.5(5) . . ?
C56 C55 C54 122.8(5) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 C50 117.9(4) . . ?
C42 C43 C50 121.4(4) . . ?
N3 C66 C67 114.6(4) . . ?
N4 C82 C75 178.3(6) . . ?
C55 C56 C51 120.0(4) . . ?
C55 C56 C57 117.3(4) . . ?
C51 C56 C57 122.7(4) . . ?
C55 C54 C53 116.9(5) . . ?
C55 C54 C59 121.1(4) . . ?
C53 C54 C59 121.9(5) . . ?
C60 B2 C42 120.7(5) . . ?
C60 B2 C51 116.3(4) . . ?
C42 B2 C51 122.9(5) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 C58 117.7(4) . . ?
C51 C52 C58 122.3(4) . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.085

_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?  
RESPONSE: The crystal was rather small and the molecule consists only of light 
weight H, C, B, Br, S and N atoms and there was just no significant intensity 
at higher theta values.  
;


