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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_D4Br_18h
_database_code_depnum_ccdc_archive 'CCDC 1503016'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.952(C30 H23 Br N2 O4 S2), 0.048(C16 H14 N2 O4 S2), 1.048(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5964(2)
_cell_length_b                   9.7097(2)
_cell_length_c                   11.6415(3)
_cell_angle_alpha                94.7040(10)
_cell_angle_beta                 111.769(2)
_cell_angle_gamma                91.3940(10)
_cell_volume                     897.79(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23339
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4334
_reflns_number_gt                3599
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+0.4013P] 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         4334
_refine_ls_number_parameters     496
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_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
C1A C 0.486(6) 0.785(5) 0.435(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C2A C 0.507(5) 0.640(5) 0.476(4) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C3A C 0.358(5) 0.569(5) 0.428(4) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C4A C 0.231(5) 0.663(5) 0.353(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C5A C 0.244(8) 0.903(5) 0.320(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H5A H 0.3254 0.9835 0.3641 0.014 Uiso 0.024(2) 1 calc R U P A -1
C6A C 0.162(9) 0.920(6) 0.181(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H6A H 0.2271 0.9827 0.1501 0.014 Uiso 0.024(2) 1 calc R U P A -1
H6B H 0.1277 0.8312 0.1273 0.014 Uiso 0.024(2) 1 calc R U P A -1
C7A C 0.019(9) 0.988(7) 0.208(7) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H7A H -0.0943 0.9527 0.1496 0.014 Uiso 0.024(2) 1 calc R U P A -1
H7B H 0.0290 1.0902 0.2165 0.014 Uiso 0.024(2) 1 calc R U P A -1
C8A C 0.075(8) 0.925(6) 0.333(7) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H8A H 0.0817 0.9915 0.4046 0.014 Uiso 0.024(2) 1 calc R U P A -1
H8B H 0.0110 0.8382 0.3317 0.014 Uiso 0.024(2) 1 calc R U P A -1
N1A N 0.316(6) 0.773(5) 0.363(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
O1A O 0.603(7) 0.868(5) 0.465(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
O2A O 0.084(5) 0.636(6) 0.295(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C9A C 0.549(5) 0.220(5) 0.588(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C10A C 0.517(4) 0.362(5) 0.543(4) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C11A C 0.664(4) 0.438(5) 0.588(4) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C12A C 0.799(5) 0.350(5) 0.665(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C13A C 0.793(7) 0.097(5) 0.680(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H13A H 0.7075 0.0199 0.6346 0.014 Uiso 0.024(2) 1 calc R U P A -1
C14A C 0.879(8) 0.073(6) 0.818(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H14A H 0.8126 0.0120 0.8487 0.014 Uiso 0.024(2) 1 calc R U P A -1
H14B H 0.9227 0.1588 0.8742 0.014 Uiso 0.024(2) 1 calc R U P A -1
C15A C 1.013(8) -0.001(6) 0.781(7) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H15A H 0.9926 -0.1032 0.7660 0.014 Uiso 0.024(2) 1 calc R U P A -1
H15B H 1.1295 0.0247 0.8388 0.014 Uiso 0.024(2) 1 calc R U P A -1
C16A C 0.958(7) 0.073(6) 0.661(7) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
H16A H 1.0267 0.1586 0.6679 0.014 Uiso 0.024(2) 1 calc R U P A -1
H16B H 0.9454 0.0117 0.5856 0.014 Uiso 0.024(2) 1 calc R U P A -1
N2A N 0.720(5) 0.232(5) 0.655(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
O3A O 0.452(6) 0.124(5) 0.579(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
O4A O 0.948(5) 0.374(6) 0.709(6) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
S1A S 0.317(4) 0.399(5) 0.449(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
S2A S 0.709(5) 0.608(5) 0.570(5) 0.011(5) Uiso 0.024(2) 1 d G U P A -1
C17A C 0.4004(5) 0.4124(4) 0.1460(4) 0.0326(8) Uani 0.524(2) 1 d . . P B -1
C18A C 0.5456(6) 0.3590(6) 0.2302(5) 0.0310(13) Uani 0.524(2) 1 d D . P B -1
C19A C 0.5514(12) 0.2254(9) 0.271(2) 0.047(4) Uani 0.524(2) 1 d D . P B -1
H19A H 0.4519 0.1668 0.2441 0.057 Uiso 0.524(2) 1 calc R U P B -1
C20A C 0.7013(13) 0.1796(7) 0.3481(12) 0.047(3) Uani 0.524(2) 1 d D . P B -1
H20A H 0.7047 0.0900 0.3758 0.057 Uiso 0.524(2) 1 calc R U P B -1
C21A C 0.8491(10) 0.2659(11) 0.386(2) 0.051(4) Uani 0.524(2) 1 d D . P B -1
H21A H 0.9529 0.2318 0.4355 0.062 Uiso 0.524(2) 1 calc R U P B -1
C22A C 0.8457(7) 0.3972(9) 0.3532(11) 0.035(2) Uani 0.524(2) 1 d D . P B -1
H22A H 0.9457 0.4554 0.3824 0.042 Uiso 0.524(2) 1 calc R U P B -1
C23A C 0.6942(6) 0.4464(5) 0.2762(5) 0.0317(11) Uani 0.524(2) 1 d D . P B -1
C24A C 0.6945(5) 0.5808(4) 0.2424(4) 0.0342(8) Uani 0.524(2) 1 d . . P B -1
H24A H 0.7947 0.6388 0.2771 0.041 Uiso 0.524(2) 1 calc R U P B -1
C25A C 0.5517(14) 0.6310(12) 0.1594(7) 0.0322(16) Uani 0.524(2) 1 d . . P B -1
C26A C 0.5518(19) 0.7672(17) 0.1202(14) 0.046(3) Uani 0.524(2) 1 d . . P B -1
H26A H 0.6516 0.8256 0.1548 0.055 Uiso 0.524(2) 1 calc R U P B -1
C27A C 0.4155(10) 0.8143(8) 0.0364(8) 0.0556(18) Uani 0.524(2) 1 d . . P B -1
H27A H 0.4169 0.9064 0.0149 0.067 Uiso 0.524(2) 1 calc R U P B -1
C28A C 0.2673(11) 0.7241(11) -0.0206(9) 0.054(2) Uani 0.524(2) 1 d . . P B -1
H28A H 0.1723 0.7570 -0.0826 0.065 Uiso 0.524(2) 1 calc R U P B -1
C29A C 0.258(3) 0.595(2) 0.010(2) 0.045(4) Uani 0.524(2) 1 d . . P B -1
H29A H 0.1574 0.5385 -0.0315 0.054 Uiso 0.524(2) 1 calc R U P B -1
C30A C 0.3969(15) 0.5416(13) 0.1052(8) 0.0288(16) Uani 0.524(2) 1 d . . P B -1
Br1A Br 0.19874(7) 0.29856(7) 0.08075(9) 0.0533(2) Uani 0.524(2) 1 d . . P B -1
C1B C 0.4972(19) 0.7701(15) 0.3965(11) 0.0268(19) Uani 0.476(2) 1 d . . P A -2
C2B C 0.5504(5) 0.6212(4) 0.4054(4) 0.0248(7) Uani 0.476(2) 1 d . . P A -2
C3B C 0.3808(5) 0.5340(4) 0.3459(4) 0.0245(7) Uani 0.476(2) 1 d . . P A -2
C4B C 0.2479(14) 0.6414(12) 0.3106(10) 0.0273(17) Uani 0.476(2) 1 d . . P A -2
C5B C 0.2231(18) 0.9019(18) 0.3096(15) 0.037(3) Uani 0.476(2) 1 d D U P A -2
H5B H 0.3038 0.9846 0.3318 0.044 Uiso 0.476(2) 1 calc R U P A -2
C6B C 0.1010(14) 0.9121(16) 0.1747(12) 0.046(2) Uani 0.476(2) 1 d D U P A -2
H6C H 0.1518 0.9575 0.1229 0.055 Uiso 0.476(2) 1 calc R U P A -2
H6D H 0.0395 0.8235 0.1318 0.055 Uiso 0.476(2) 1 calc R U P A -2
C7B C 0.0005(19) 1.0082(17) 0.2292(12) 0.041(2) Uani 0.476(2) 1 d D U P A -2
H7C H -0.1226 0.9898 0.1893 0.049 Uiso 0.476(2) 1 calc R U P A -2
H7D H 0.0321 1.1079 0.2340 0.049 Uiso 0.476(2) 1 calc R U P A -2
C8B C 0.081(2) 0.944(2) 0.3529(11) 0.038(2) Uani 0.476(2) 1 d D U P A -2
H8C H 0.1169 1.0121 0.4273 0.046 Uiso 0.476(2) 1 calc R U P A -2
H8D H 0.0132 0.8648 0.3624 0.046 Uiso 0.476(2) 1 calc R U P A -2
N1B N 0.3273(19) 0.7793(11) 0.3423(13) 0.028(2) Uani 0.476(2) 1 d . . P A -2
O1B O 0.601(2) 0.8722(19) 0.4338(18) 0.0295(19) Uani 0.476(2) 1 d . . P A -2
O2B O 0.102(2) 0.6179(19) 0.266(2) 0.038(2) Uani 0.476(2) 1 d . . P A -2
C9B C 0.5236(19) 0.2257(16) 0.5776(11) 0.0262(19) Uani 0.476(2) 1 d . U P A -2
C10B C 0.5011(6) 0.3701(4) 0.5391(4) 0.0261(10) Uani 0.476(2) 1 d . . P A -2
C11B C 0.6491(5) 0.4447(5) 0.5905(5) 0.0259(9) Uani 0.476(2) 1 d . . P A -2
C12B C 0.7795(16) 0.3522(12) 0.6631(10) 0.0300(19) Uani 0.476(2) 1 d . U P A -2
C13B C 0.758(2) 0.0950(19) 0.6924(15) 0.037(2) Uani 0.476(2) 1 d D U P A -2
H13B H 0.6678 0.0191 0.6541 0.044 Uiso 0.476(2) 1 calc R U P A -2
C14B C 0.8557(16) 0.0815(14) 0.8310(13) 0.038(2) Uani 0.476(2) 1 d D U P A -2
H14C H 0.9037 0.1706 0.8809 0.046 Uiso 0.476(2) 1 calc R U P A -2
H14D H 0.7935 0.0274 0.8704 0.046 Uiso 0.476(2) 1 calc R U P A -2
C15B C 0.981(2) -0.001(2) 0.7929(15) 0.044(3) Uani 0.476(2) 1 d D U P A -2
H15C H 0.9590 -0.1027 0.7850 0.053 Uiso 0.476(2) 1 calc R U P A -2
H15D H 1.0999 0.0259 0.8446 0.053 Uiso 0.476(2) 1 calc R U P A -2
C16B C 0.916(3) 0.063(3) 0.6680(15) 0.044(2) Uani 0.476(2) 1 d D U P A -2
H16C H 0.9836 0.1460 0.6660 0.053 Uiso 0.476(2) 1 calc R U P A -2
H16D H 0.8966 -0.0044 0.5947 0.053 Uiso 0.476(2) 1 calc R U P A -2
N2B N 0.696(2) 0.2309(14) 0.6535(14) 0.035(3) Uani 0.476(2) 1 d . U P A -2
O3B O 0.427(2) 0.133(2) 0.5518(19) 0.032(2) Uani 0.476(2) 1 d . . P A -2
O4B O 0.930(2) 0.385(2) 0.723(2) 0.044(4) Uani 0.476(2) 1 d . . P A -2
S1B S 0.3133(6) 0.4242(3) 0.4422(5) 0.0295(6) Uani 0.476(2) 1 d . . P A -2
S2B S 0.6867(6) 0.6147(4) 0.5712(5) 0.0265(7) Uani 0.476(2) 1 d . . P A -2
C17B C 0.3817(5) 0.4454(4) 0.2244(4) 0.0260(8) Uani 0.476(2) 1 d . . P A -2
C18B C 0.5330(6) 0.3608(6) 0.2691(5) 0.0274(13) Uani 0.476(2) 1 d D . P A -2
C19B C 0.5372(11) 0.2158(7) 0.2714(18) 0.033(3) Uani 0.476(2) 1 d D . P A -2
H19B H 0.4359 0.1593 0.2368 0.039 Uiso 0.476(2) 1 calc R U P A -2
C20B C 0.6882(13) 0.1559(7) 0.3237(14) 0.037(2) Uani 0.476(2) 1 d D . P A -2
H20B H 0.6910 0.0581 0.3237 0.045 Uiso 0.476(2) 1 calc R U P A -2
C21B C 0.8382(12) 0.2397(11) 0.377(2) 0.041(3) Uani 0.476(2) 1 d D . P A -2
H21B H 0.9413 0.1979 0.4152 0.049 Uiso 0.476(2) 1 calc R U P A -2
C22B C 0.8381(7) 0.3793(9) 0.3744(12) 0.029(2) Uani 0.476(2) 1 d D . P A -2
H22B H 0.9407 0.4341 0.4084 0.035 Uiso 0.476(2) 1 calc R U P A -2
C23B C 0.6861(7) 0.4422(5) 0.3216(5) 0.0269(11) Uani 0.476(2) 1 d D . P A -2
C24B C 0.6601(5) 0.5956(4) 0.3243(4) 0.0271(8) Uani 0.476(2) 1 d . . P A -2
H24B H 0.7691 0.6521 0.3597 0.032 Uiso 0.476(2) 1 calc R U P A -2
C25B C 0.5544(16) 0.6322(12) 0.1977(7) 0.0295(17) Uani 0.476(2) 1 d . . P A -2
C26B C 0.588(2) 0.7436(17) 0.1432(15) 0.044(3) Uani 0.476(2) 1 d . . P A -2
H26B H 0.6885 0.8000 0.1831 0.053 Uiso 0.476(2) 1 calc R U P A -2
C27B C 0.4714(13) 0.7732(7) 0.0283(7) 0.0510(19) Uani 0.476(2) 1 d . . P A -2
H27B H 0.4959 0.8477 -0.0116 0.061 Uiso 0.476(2) 1 calc R U P A -2
C28B C 0.3235(13) 0.6963(10) -0.0271(8) 0.052(2) Uani 0.476(2) 1 d . . P A -2
H28B H 0.2458 0.7172 -0.1053 0.062 Uiso 0.476(2) 1 calc R U P A -2
C29B C 0.285(3) 0.5850(18) 0.0314(19) 0.035(4) Uani 0.476(2) 1 d . . P A -2
H29B H 0.1797 0.5334 -0.0043 0.042 Uiso 0.476(2) 1 calc R U P A -2
C30B C 0.4036(18) 0.5547(13) 0.1411(8) 0.0280(18) Uani 0.476(2) 1 d . . P A -2
Br1B Br 0.17753(7) 0.32972(6) 0.13971(8) 0.0383(2) Uani 0.476(2) 1 d . . 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
C1A O1A 1.2001 . ?
C1A N1A 1.3841 . ?
C1A C2A 1.5163 . ?
C2A C3A 1.3371 . ?
C2A S2A 1.7223 . ?
C3A C4A 1.5086 . ?
C3A S1A 1.7355 . ?
C4A O2A 1.1983 . ?
C4A N1A 1.2507 . ?
C5A N1A 1.4685 . ?
C5A C8A 1.5343 . ?
C5A C6A 1.5353 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5317 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5378 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.2093 . ?
C9A N2A 1.3815 . ?
C9A C10A 1.5167 . ?
C10A C11A 1.3383 . ?
C10A S1A 1.7227 . ?
C11A C12A 1.5077 . ?
C11A S2A 1.7364 . ?
C12A O4A 1.2017 . ?
C12A N2A 1.2937 . ?
C13A N2A 1.4686 . ?
C13A C16A 1.5344 . ?
C13A C14A 1.5375 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5398 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5419 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.375(13) . ?
C17A C18A 1.412(6) . ?
C17A Br1A 1.896(4) . ?
C18A C19A 1.412(6) . ?
C18A C23A 1.416(4) . ?
C19A C20A 1.379(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.408(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.358(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.401(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.393(7) . ?
C24A C25A 1.380(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.434(18) . ?
C25A C30A 1.467(17) . ?
C26A C27A 1.335(14) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.434(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.34(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.44(2) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.25(2) . ?
C1B N1B 1.37(2) . ?
C1B C2B 1.527(15) . ?
C2B C3B 1.555(5) . ?
C2B C24B 1.574(6) . ?
C2B S2B 1.857(7) . ?
C3B C4B 1.530(12) . ?
C3B C17B 1.598(6) . ?
C3B S1B 1.838(6) . ?
C4B O2B 1.17(2) . ?
C4B N1B 1.443(13) . ?
C5B N1B 1.50(2) . ?
C5B C8B 1.538(8) . ?
C5B C6B 1.544(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.538(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.540(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.15(3) . ?
C9B N2B 1.41(2) . ?
C9B C10B 1.501(16) . ?
C10B C11B 1.349(6) . ?
C10B S1B 1.716(6) . ?
C11B C12B 1.500(13) . ?
C11B S2B 1.722(5) . ?
C12B O4B 1.24(2) . ?
C12B N2B 1.338(17) . ?
C13B N2B 1.48(2) . ?
C13B C16B 1.526(9) . ?
C13B C14B 1.537(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.529(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.540(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.503(7) . ?
C17B C30B 1.547(13) . ?
C17B Br1B 1.938(4) . ?
C18B C19B 1.412(6) . ?
C18B C23B 1.416(4) . ?
C19B C20B 1.379(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.408(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.358(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.401(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.511(6) . ?
C24B C25B 1.494(10) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.37(2) . ?
C25B C30B 1.385(19) . ?
C26B C27B 1.399(14) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.363(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.42(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.37(2) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139.2 . . ?
O1A C1A C2A 121.6 . . ?
N1A C1A C2A 99.1 . . ?
C3A C2A C1A 108.8 . . ?
C3A C2A S2A 136.6 . . ?
C1A C2A S2A 114.6 . . ?
C2A C3A C4A 107.9 . . ?
C2A C3A S1A 126.2 . . ?
C4A C3A S1A 125.9 . . ?
O2A C4A N1A 129.4 . . ?
O2A C4A C3A 127.2 . . ?
N1A C4A C3A 103.3 . . ?
N1A C5A C8A 113.7 . . ?
N1A C5A C6A 120.3 . . ?
C8A C5A C6A 89.8 . . ?
N1A C5A H5A 110.5 . . ?
C8A C5A H5A 110.5 . . ?
C6A C5A H5A 110.5 . . ?
C7A C6A C5A 87.4 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6B 114.1 . . ?
C5A C6A H6B 114.1 . . ?
H6A C6A H6B 111.3 . . ?
C6A C7A C8A 89.8 . . ?
C6A C7A H7A 113.7 . . ?
C8A C7A H7A 113.7 . . ?
C6A C7A H7B 113.7 . . ?
C8A C7A H7B 113.7 . . ?
H7A C7A H7B 110.9 . . ?
C5A C8A C7A 87.3 . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C4A N1A C1A 120.7 . . ?
C4A N1A C5A 123.8 . . ?
C1A N1A C5A 114.5 . . ?
O3A C9A N2A 128.0 . . ?
O3A C9A C10A 130.0 . . ?
N2A C9A C10A 101.7 . . ?
C11A C10A C9A 107.8 . . ?
C11A C10A S1A 132.7 . . ?
C9A C10A S1A 119.5 . . ?
C10A C11A C12A 109.0 . . ?
C10A C11A S2A 129.8 . . ?
C12A C11A S2A 121.2 . . ?
O4A C12A N2A 126.3 . . ?
O4A C12A C11A 129.0 . . ?
N2A C12A C11A 103.6 . . ?
N2A C13A C16A 118.07(5) . . ?
N2A C13A C14A 115.9 . . ?
C16A C13A C14A 89.7 . . ?
N2A C13A H13A 110.5 . . ?
C16A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
C13A C14A C15A 87.0 . . ?
C13A C14A H14A 114.2 . . ?
C15A C14A H14A 114.2 . . ?
C13A C14A H14B 114.2 . . ?
C15A C14A H14B 114.2 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.3 . . ?
C14A C15A H15A 113.8 . . ?
C16A C15A H15A 113.8 . . ?
C14A C15A H15B 113.8 . . ?
C16A C15A H15B 113.8 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 87.0 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117.9 . . ?
C12A N2A C13A 127.7 . . ?
C9A N2A C13A 112.7 . . ?
C10A S1A C3A 98.7 . . ?
C2A S2A C11A 96.0 . . ?
C30A C17A C18A 123.9(6) . . ?
C30A C17A Br1A 117.4(5) . . ?
C18A C17A Br1A 118.7(3) . . ?
C19A C18A C17A 124.3(5) . . ?
C19A C18A C23A 118.5(3) . . ?
C17A C18A C23A 117.2(4) . . ?
C20A C19A C18A 120.1(4) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 119.9(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 121.1(4) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C21A C22A C23A 119.8(4) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 118.7(4) . . ?
C24A C23A C18A 121.0(4) . . ?
C22A C23A C18A 120.3(3) . . ?
C25A C24A C23A 121.1(6) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C24A C25A C26A 121.7(10) . . ?
C24A C25A C30A 119.7(10) . . ?
C26A C25A C30A 118.6(11) . . ?
C27A C26A C25A 121.9(13) . . ?
C27A C26A H26A 119.1 . . ?
C25A C26A H26A 119.1 . . ?
C26A C27A C28A 119.2(10) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A H27A 120.4 . . ?
C29A C28A C27A 122.5(12) . . ?
C29A C28A H28A 118.8 . . ?
C27A C28A H28A 118.8 . . ?
C28A C29A C30A 120.8(16) . . ?
C28A C29A H29A 119.6 . . ?
C30A C29A H29A 119.6 . . ?
C17A C30A C29A 126.0(11) . . ?
C17A C30A C25A 117.1(10) . . ?
C29A C30A C25A 116.8(12) . . ?
O1B C1B N1B 124.1(15) . . ?
O1B C1B C2B 122.6(14) . . ?
N1B C1B C2B 113.3(11) . . ?
C1B C2B C3B 103.2(6) . . ?
C1B C2B C24B 108.0(5) . . ?
C3B C2B C24B 110.3(3) . . ?
C1B C2B S2B 104.8(6) . . ?
C3B C2B S2B 121.1(3) . . ?
C24B C2B S2B 108.4(3) . . ?
C4B C3B C2B 104.5(5) . . ?
C4B C3B C17B 110.5(5) . . ?
C2B C3B C17B 107.7(3) . . ?
C4B C3B S1B 103.8(4) . . ?
C2B C3B S1B 119.3(3) . . ?
C17B C3B S1B 110.7(3) . . ?
O2B C4B N1B 123.8(14) . . ?
O2B C4B C3B 126.1(13) . . ?
N1B C4B C3B 110.1(9) . . ?
N1B C5B C8B 127.3(15) . . ?
N1B C5B C6B 120.6(13) . . ?
C8B C5B C6B 88.1(4) . . ?
N1B C5B H5B 106.2 . . ?
C8B C5B H5B 106.2 . . ?
C6B C5B H5B 106.2 . . ?
C7B C6B C5B 87.3(5) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.3(4) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C5B C8B C7B 87.5(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 108.9(11) . . ?
C1B N1B C5B 131.2(12) . . ?
C4B N1B C5B 119.9(13) . . ?
O3B C9B N2B 128.1(17) . . ?
O3B C9B C10B 129.6(16) . . ?
N2B C9B C10B 102.3(11) . . ?
C11B C10B C9B 109.5(7) . . ?
C11B C10B S1B 127.3(3) . . ?
C9B C10B S1B 123.2(6) . . ?
C10B C11B C12B 108.3(5) . . ?
C10B C11B S2B 126.5(4) . . ?
C12B C11B S2B 125.1(5) . . ?
O4B C12B N2B 128.6(14) . . ?
O4B C12B C11B 126.3(13) . . ?
N2B C12B C11B 105.1(10) . . ?
N2B C13B C16B 112.4(17) . . ?
N2B C13B C14B 119.0(13) . . ?
C16B C13B C14B 88.6(5) . . ?
N2B C13B H13B 111.6 . . ?
C16B C13B H13B 111.6 . . ?
C14B C13B H13B 111.6 . . ?
C15B C14B C13B 87.9(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.4(4) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.9(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C12B N2B C9B 114.8(12) . . ?
C12B N2B C13B 130.8(15) . . ?
C9B N2B C13B 113.6(13) . . ?
C10B S1B C3B 101.7(3) . . ?
C11B S2B C2B 100.8(3) . . ?
C18B C17B C30B 111.2(6) . . ?
C18B C17B C3B 105.2(3) . . ?
C30B C17B C3B 104.5(4) . . ?
C18B C17B Br1B 111.7(3) . . ?
C30B C17B Br1B 111.2(5) . . ?
C3B C17B Br1B 112.7(3) . . ?
C19B C18B C23B 118.6(3) . . ?
C19B C18B C17B 128.0(4) . . ?
C23B C18B C17B 113.3(4) . . ?
C20B C19B C18B 120.2(4) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 119.9(5) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 121.1(4) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C23B 119.8(3) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B C18B 120.3(3) . . ?
C22B C23B C24B 126.9(5) . . ?
C18B C23B C24B 112.5(4) . . ?
C25B C24B C23B 110.5(5) . . ?
C25B C24B C2B 105.5(5) . . ?
C23B C24B C2B 105.1(3) . . ?
C25B C24B H24B 111.8 . . ?
C23B C24B H24B 111.8 . . ?
C2B C24B H24B 111.8 . . ?
C26B C25B C30B 119.7(12) . . ?
C26B C25B C24B 124.8(11) . . ?
C30B C25B C24B 115.0(8) . . ?
C25B C26B C27B 119.2(15) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B H26B 120.4 . . ?
C28B C27B C26B 120.7(10) . . ?
C28B C27B H27B 119.7 . . ?
C26B C27B H27B 119.7 . . ?
C27B C28B C29B 120.4(11) . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C30B C29B C28B 117.6(14) . . ?
C30B C29B H29B 121.2 . . ?
C28B C29B H29B 121.2 . . ?
C29B C30B C25B 122.2(12) . . ?
C29B C30B C17B 125.8(12) . . ?
C25B C30B C17B 111.6(8) . . ?

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
O1A C1A C2A C3A -179.3 . . . . ?
N1A C1A C2A C3A -1.3 . . . . ?
O1A C1A C2A S2A 0.7 . . . . ?
N1A C1A C2A S2A 178.7 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
S2A C2A C3A C4A 180.0 . . . . ?
C1A C2A C3A S1A 180.0 . . . . ?
S2A C2A C3A S1A 0.0 . . . . ?
C2A C3A C4A O2A 178.9 . . . . ?
S1A C3A C4A O2A -1.1 . . . . ?
C2A C3A C4A N1A 1.4 . . . . ?
S1A C3A C4A N1A -178.6 . . . . ?
N1A C5A C6A C7A 135.6 . . . . ?
C8A C5A C6A C7A 17.9 . . . . ?
C5A C6A C7A C8A -17.9 . . . . ?
N1A C5A C8A C7A -141.2 . . . . ?
C6A C5A C8A C7A -17.9 . . . . ?
C6A C7A C8A C5A 17.9 . . . . ?
O2A C4A N1A C1A -179.9 . . . . ?
C3A C4A N1A C1A -2.6 . . . . ?
O2A C4A N1A C5A 11 . . . . ?
C3A C4A N1A C5A -170.4 . . . . ?
O1A C1A N1A C4A 180.0 . . . . ?
C2A C1A N1A C4A 2.5 . . . . ?
O1A C1A N1A C5A -11.2 . . . . ?
C2A C1A N1A C5A 171.4 . . . . ?
C8A C5A N1A C4A 33.2 . . . . ?
C6A C5A N1A C4A -71.5 . . . . ?
C8A C5A N1A C1A -135.3 . . . . ?
C6A C5A N1A C1A 120.1 . . . . ?
O3A C9A C10A C11A 172.4 . . . . ?
N2A C9A C10A C11A -1.4 . . . . ?
O3A C9A C10A S1A -7.6 . . . . ?
N2A C9A C10A S1A 178.5 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
S1A C10A C11A C12A -179.9 . . . . ?
C9A C10A C11A S2A -180.0 . . . . ?
S1A C10A C11A S2A 0.0 . . . . ?
C10A C11A C12A O4A 171 . . . . ?
S2A C11A C12A O4A -10.1 . . . . ?
C10A C11A C12A N2A 1.5 . . . . ?
S2A C11A C12A N2A -178.5 . . . . ?
N2A C13A C14A C15A -141.2 . . . . ?
C16A C13A C14A C15A -19.9 . . . . ?
C13A C14A C15A C16A 19.8 . . . . ?
N2A C13A C16A C15A 139.3 . . . . ?
C14A C13A C16A C15A 19.82(5) . . . . ?
C14A C15A C16A C13A -19.79(5) . . . . ?
O4A C12A N2A C9A -171.6 . . . . ?
C11A C12A N2A C9A -2.7 . . . . ?
O4A C12A N2A C13A -7.6 . . . . ?
C11A C12A N2A C13A 161.2 . . . . ?
O3A C9A N2A C12A -171.3 . . . . ?
C10A C9A N2A C12A 2.7 . . . . ?
O3A C9A N2A C13A 22.4 . . . . ?
C10A C9A N2A C13A -163.6 . . . . ?
C16A C13A N2A C12A -29.1 . . . . ?
C14A C13A N2A C12A 75.6 . . . . ?
C16A C13A N2A C9A 135.6 . . . . ?
C14A C13A N2A C9A -119.8 . . . . ?
C11A C10A S1A C3A 0.0 . . . . ?
C9A C10A S1A C3A 180.0 . . . . ?
C2A C3A S1A C10A 0.0 . . . . ?
C4A C3A S1A C10A -180.0 . . . . ?
C3A C2A S2A C11A 0.0 . . . . ?
C1A C2A S2A C11A 180.0 . . . . ?
C10A C11A S2A C2A 0.0 . . . . ?
C12A C11A S2A C2A 180.0 . . . . ?
C30A C17A C18A C19A -178.5(13) . . . . ?
Br1A C17A C18A C19A -0.3(14) . . . . ?
C30A C17A C18A C23A 1.3(8) . . . . ?
Br1A C17A C18A C23A 179.5(4) . . . . ?
C17A C18A C19A C20A 176.6(13) . . . . ?
C23A C18A C19A C20A -3(2) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C19A C20A C21A C22A 4(3) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C21A C22A C23A C24A -179.1(14) . . . . ?
C21A C22A C23A C18A -1.4(18) . . . . ?
C19A C18A C23A C24A -178.1(12) . . . . ?
C17A C18A C23A C24A 2.0(7) . . . . ?
C19A C18A C23A C22A 4.3(15) . . . . ?
C17A C18A C23A C22A -175.5(8) . . . . ?
C22A C23A C24A C25A 175.1(8) . . . . ?
C18A C23A C24A C25A -2.5(8) . . . . ?
C23A C24A C25A C26A -177.6(10) . . . . ?
C23A C24A C25A C30A -0.3(9) . . . . ?
C24A C25A C26A C27A 177.5(11) . . . . ?
C30A C25A C26A C27A 0(2) . . . . ?
C25A C26A C27A C28A -3(2) . . . . ?
C26A C27A C28A C29A 2.5(19) . . . . ?
C27A C28A C29A C30A 1(3) . . . . ?
C18A C17A C30A C29A 173.1(13) . . . . ?
Br1A C17A C30A C29A -5.1(15) . . . . ?
C18A C17A C30A C25A -3.9(9) . . . . ?
Br1A C17A C30A C25A 177.9(5) . . . . ?
C28A C29A C30A C17A 178.8(12) . . . . ?
C28A C29A C30A C25A -4(2) . . . . ?
C24A C25A C30A C17A 3.4(10) . . . . ?
C26A C25A C30A C17A -179.2(10) . . . . ?
C24A C25A C30A C29A -173.9(12) . . . . ?
C26A C25A C30A C29A 3.5(17) . . . . ?
O1B C1B C2B C3B -179.0(10) . . . . ?
N1B C1B C2B C3B -0.1(10) . . . . ?
O1B C1B C2B C24B -62.1(12) . . . . ?
N1B C1B C2B C24B 116.8(9) . . . . ?
O1B C1B C2B S2B 53.3(11) . . . . ?
N1B C1B C2B S2B -127.8(9) . . . . ?
C1B C2B C3B C4B -0.7(6) . . . . ?
C24B C2B C3B C4B -115.8(5) . . . . ?
S2B C2B C3B C4B 116.0(5) . . . . ?
C1B C2B C3B C17B 116.8(5) . . . . ?
C24B C2B C3B C17B 1.6(4) . . . . ?
S2B C2B C3B C17B -126.5(3) . . . . ?
C1B C2B C3B S1B -116.0(5) . . . . ?
C24B C2B C3B S1B 128.8(3) . . . . ?
S2B C2B C3B S1B 0.7(5) . . . . ?
C2B C3B C4B O2B -178.0(14) . . . . ?
C17B C3B C4B O2B 66.4(15) . . . . ?
S1B C3B C4B O2B -52.3(15) . . . . ?
C2B C3B C4B N1B 1.2(9) . . . . ?
C17B C3B C4B N1B -114.4(9) . . . . ?
S1B C3B C4B N1B 126.9(8) . . . . ?
N1B C5B C6B C7B 155.4(17) . . . . ?
C8B C5B C6B C7B 22.2(10) . . . . ?
C5B C6B C7B C8B -22.2(10) . . . . ?
N1B C5B C8B C7B -150.1(15) . . . . ?
C6B C5B C8B C7B -22.2(10) . . . . ?
C6B C7B C8B C5B 22.3(10) . . . . ?
O1B C1B N1B C4B 179.7(11) . . . . ?
C2B C1B N1B C4B 0.8(14) . . . . ?
O1B C1B N1B C5B 2(2) . . . . ?
C2B C1B N1B C5B -176.5(15) . . . . ?
O2B C4B N1B C1B 178.0(15) . . . . ?
C3B C4B N1B C1B -1.2(13) . . . . ?
O2B C4B N1B C5B -4(2) . . . . ?
C3B C4B N1B C5B 176.4(12) . . . . ?
C8B C5B N1B C1B -123.0(19) . . . . ?
C6B C5B N1B C1B 123.3(16) . . . . ?
C8B C5B N1B C4B 60(2) . . . . ?
C6B C5B N1B C4B -54(2) . . . . ?
O3B C9B C10B C11B -179.3(13) . . . . ?
N2B C9B C10B C11B 0.0(10) . . . . ?
O3B C9B C10B S1B -0.4(15) . . . . ?
N2B C9B C10B S1B 178.9(9) . . . . ?
C9B C10B C11B C12B 1.7(6) . . . . ?
S1B C10B C11B C12B -177.2(5) . . . . ?
C9B C10B C11B S2B 178.8(5) . . . . ?
S1B C10B C11B S2B 0.0(7) . . . . ?
C10B C11B C12B O4B 179.9(12) . . . . ?
S2B C11B C12B O4B 2.7(14) . . . . ?
C10B C11B C12B N2B -2.7(10) . . . . ?
S2B C11B C12B N2B -180.0(9) . . . . ?
N2B C13B C14B C15B -135.1(17) . . . . ?
C16B C13B C14B C15B -20.1(11) . . . . ?
C13B C14B C15B C16B 19.9(11) . . . . ?
N2B C13B C16B C15B 140.9(14) . . . . ?
C14B C13B C16B C15B 20.0(11) . . . . ?
C14B C15B C16B C13B -20.1(11) . . . . ?
O4B C12B N2B C9B -179.9(14) . . . . ?
C11B C12B N2B C9B 2.9(16) . . . . ?
O4B C12B N2B C13B -11(3) . . . . ?
C11B C12B N2B C13B 172.0(16) . . . . ?
O3B C9B N2B C12B 177.4(14) . . . . ?
C10B C9B N2B C12B -1.9(16) . . . . ?
O3B C9B N2B C13B 6(2) . . . . ?
C10B C9B N2B C13B -173.0(13) . . . . ?
C16B C13B N2B C12B -40(2) . . . . ?
C14B C13B N2B C12B 62(3) . . . . ?
C16B C13B N2B C9B 129.7(14) . . . . ?
C14B C13B N2B C9B -128.8(14) . . . . ?
C11B C10B S1B C3B 38.1(5) . . . . ?
C9B C10B S1B C3B -140.6(5) . . . . ?
C4B C3B S1B C10B -150.6(5) . . . . ?
C2B C3B S1B C10B -34.9(4) . . . . ?
C17B C3B S1B C10B 90.9(3) . . . . ?
C10B C11B S2B C2B -37.1(5) . . . . ?
C12B C11B S2B C2B 139.6(5) . . . . ?
C1B C2B S2B C11B 149.7(6) . . . . ?
C3B C2B S2B C11B 33.9(4) . . . . ?
C24B C2B S2B C11B -95.1(3) . . . . ?
C4B C3B C17B C18B 171.4(5) . . . . ?
C2B C3B C17B C18B 57.8(4) . . . . ?
S1B C3B C17B C18B -74.3(4) . . . . ?
C4B C3B C17B C30B 54.1(7) . . . . ?
C2B C3B C17B C30B -59.5(6) . . . . ?
S1B C3B C17B C30B 168.5(6) . . . . ?
C4B C3B C17B Br1B -66.7(5) . . . . ?
C2B C3B C17B Br1B 179.7(2) . . . . ?
S1B C3B C17B Br1B 47.7(4) . . . . ?
C30B C17B C18B C19B -134.5(12) . . . . ?
C3B C17B C18B C19B 112.9(12) . . . . ?
Br1B C17B C18B C19B -9.6(13) . . . . ?
C30B C17B C18B C23B 49.9(6) . . . . ?
C3B C17B C18B C23B -62.7(5) . . . . ?
Br1B C17B C18B C23B 174.7(4) . . . . ?
C23B C18B C19B C20B 0(2) . . . . ?
C17B C18B C19B C20B -175.6(12) . . . . ?
C18B C19B C20B C21B 1(3) . . . . ?
C19B C20B C21B C22B -2(3) . . . . ?
C20B C21B C22B C23B 2(3) . . . . ?
C21B C22B C23B C18B -1.0(19) . . . . ?
C21B C22B C23B C24B 172.2(14) . . . . ?
C19B C18B C23B C22B 0.1(14) . . . . ?
C17B C18B C23B C22B 176.2(8) . . . . ?
C19B C18B C23B C24B -174.1(11) . . . . ?
C17B C18B C23B C24B 2.0(6) . . . . ?
C22B C23B C24B C25B 132.8(10) . . . . ?
C18B C23B C24B C25B -53.5(7) . . . . ?
C22B C23B C24B C2B -113.9(9) . . . . ?
C18B C23B C24B C2B 59.8(5) . . . . ?
C1B C2B C24B C25B -55.0(8) . . . . ?
C3B C2B C24B C25B 57.1(6) . . . . ?
S2B C2B C24B C25B -168.1(5) . . . . ?
C1B C2B C24B C23B -171.8(7) . . . . ?
C3B C2B C24B C23B -59.7(4) . . . . ?
S2B C2B C24B C23B 75.1(4) . . . . ?
C23B C24B C25B C26B -135.0(13) . . . . ?
C2B C24B C25B C26B 112.0(13) . . . . ?
C23B C24B C25B C30B 52.8(10) . . . . ?
C2B C24B C25B C30B -60.3(9) . . . . ?
C30B C25B C26B C27B -3(2) . . . . ?
C24B C25B C26B C27B -174.8(11) . . . . ?
C25B C26B C27B C28B 3(2) . . . . ?
C26B C27B C28B C29B 0.3(18) . . . . ?
C27B C28B C29B C30B -3(2) . . . . ?
C28B C29B C30B C25B 3(2) . . . . ?
C28B C29B C30B C17B 175.2(11) . . . . ?
C26B C25B C30B C29B 0(2) . . . . ?
C24B C25B C30B C29B 172.7(14) . . . . ?
C26B C25B C30B C17B -173.3(12) . . . . ?
C24B C25B C30B C17B -0.6(12) . . . . ?
C18B C17B C30B C29B 135.9(14) . . . . ?
C3B C17B C30B C29B -111.0(14) . . . . ?
Br1B C17B C30B C29B 10.8(15) . . . . ?
C18B C17B C30B C25B -51.1(9) . . . . ?
C3B C17B C30B C25B 62.0(9) . . . . ?
Br1B C17B C30B C25B -176.2(7) . . . . ?

_refine_diff_density_max         1.750
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_D4Br_0h_CT
_database_code_depnum_ccdc_archive 'CCDC 1503017'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
C16 H14 N2 O4 S2, 2(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.6797(2)
_cell_length_b                   9.6861(2)
_cell_length_c                   11.3175(2)
_cell_angle_alpha                93.2960(10)
_cell_angle_beta                 109.1360(10)
_cell_angle_gamma                92.3010(10)
_cell_volume                     895.67(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8008
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.429
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23410
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4329
_reflns_number_gt                3217
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] 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         4329
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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 0.2318(3) 0.6558(2) 0.34399(19) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.3596(2) 0.5658(2) 0.41817(19) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.5007(2) 0.6425(2) 0.46562(18) 0.0213(4) Uani 1 1 d . . . . .
C4 C 0.4738(3) 0.7849(2) 0.42174(19) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.2280(3) 0.9133(2) 0.3131(2) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.3121 0.9927 0.3361 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0873(3) 0.9516(3) 0.3603(2) 0.0338(5) Uani 1 1 d . . . . .
H6A H 0.1201 1.0190 0.4346 0.041 Uiso 1 1 calc R U . . .
H6B H 0.0222 0.8708 0.3726 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0103(3) 1.0168(3) 0.2347(2) 0.0360(6) Uani 1 1 d . . . . .
H7A H 0.0384 1.1173 0.2379 0.043 Uiso 1 1 calc R U . . .
H7B H -0.1090 0.9956 0.1964 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1142(3) 0.9245(3) 0.1786(2) 0.0344(6) Uani 1 1 d . . . . .
H8A H 0.0571 0.8355 0.1362 0.041 Uiso 1 1 calc R U . . .
H8B H 0.1657 0.9729 0.1251 0.041 Uiso 1 1 calc R U . . .
N1 N 0.3094(2) 0.78609(18) 0.35134(16) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.08999(18) 0.62178(16) 0.28935(15) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.57524(18) 0.87941(15) 0.44267(14) 0.0282(3) Uani 1 1 d . . . . .
S1 S 0.30700(6) 0.39384(5) 0.43427(5) 0.02222(12) Uani 1 1 d . . . . .
C9 C 0.3934(3) 0.4155(2) 0.13781(19) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.3889(3) 0.5516(2) 0.10228(19) 0.0264(5) Uani 1 1 d . . . . .
C11 C 0.2499(3) 0.6055(3) 0.0138(2) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.1529 0.5477 -0.0237 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2559(3) 0.7377(3) -0.0167(2) 0.0385(6) Uani 1 1 d . . . . .
H12 H 0.1634 0.7709 -0.0772 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3955(3) 0.8278(3) 0.0388(2) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.3950 0.9212 0.0174 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5307(3) 0.7821(2) 0.1226(2) 0.0331(5) Uani 1 1 d . . . . .
H14 H 0.6246 0.8436 0.1593 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5336(3) 0.6417(2) 0.15635(19) 0.0256(5) Uani 1 1 d . . . . .
C16 C 0.6731(3) 0.5914(2) 0.2374(2) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.7682 0.6519 0.2724 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6777(3) 0.4543(2) 0.26917(19) 0.0245(5) Uani 1 1 d . . . . .
C18 C 0.8233(3) 0.4016(2) 0.3482(2) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.9199 0.4609 0.3799 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8272(3) 0.2684(3) 0.3791(2) 0.0334(5) Uani 1 1 d . . . . .
H19 H 0.9260 0.2353 0.4319 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6840(3) 0.1779(3) 0.3330(2) 0.0351(6) Uani 1 1 d . . . . .
H20 H 0.6874 0.0850 0.3559 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5425(3) 0.2231(2) 0.2564(2) 0.0309(5) Uani 1 1 d . . . . .
H21 H 0.4477 0.1614 0.2267 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5338(3) 0.3626(2) 0.2198(2) 0.0255(5) Uani 1 1 d . . . . .
Br1 Br 0.20204(3) 0.29557(3) 0.06931(2) 0.04024(10) 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 O1 1.204(3) . ?
C1 N1 1.391(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.338(3) . ?
C2 S1 1.745(2) . ?
C3 C4 1.494(3) . ?
C3 S1 1.745(2) 2_666 ?
C4 O2 1.201(3) . ?
C4 N1 1.389(3) . ?
C5 N1 1.461(3) . ?
C5 C8 1.532(3) . ?
C5 C6 1.534(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.542(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.546(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S1 C3 1.745(2) 2_666 ?
C9 C10 1.398(3) . ?
C9 C22 1.405(3) . ?
C9 Br1 1.899(2) . ?
C10 C11 1.431(3) . ?
C10 C15 1.435(3) . ?
C11 C12 1.349(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.432(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(3) . ?
C17 C22 1.434(3) . ?
C18 C19 1.355(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.356(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.434(3) . ?
C21 H21 0.9500 . ?

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
O1 C1 N1 127.02(19) . . ?
O1 C1 C2 126.6(2) . . ?
N1 C1 C2 106.37(17) . . ?
C3 C2 C1 108.31(19) . . ?
C3 C2 S1 131.68(17) . . ?
C1 C2 S1 119.96(15) . . ?
C2 C3 C4 108.39(18) . . ?
C2 C3 S1 132.34(17) . 2_666 ?
C4 C3 S1 119.24(15) . 2_666 ?
O2 C4 N1 126.82(19) . . ?
O2 C4 C3 126.54(19) . . ?
N1 C4 C3 106.64(18) . . ?
N1 C5 C8 121.19(18) . . ?
N1 C5 C6 118.86(19) . . ?
C8 C5 C6 88.86(17) . . ?
N1 C5 H5 108.7 . . ?
C8 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C5 C6 C7 87.41(17) . . ?
C5 C6 H6A 114.1 . . ?
C7 C6 H6A 114.1 . . ?
C5 C6 H6B 114.1 . . ?
C7 C6 H6B 114.1 . . ?
H6A C6 H6B 111.3 . . ?
C6 C7 C8 88.05(17) . . ?
C6 C7 H7A 114.0 . . ?
C8 C7 H7A 114.0 . . ?
C6 C7 H7B 114.0 . . ?
C8 C7 H7B 114.0 . . ?
H7A C7 H7B 111.2 . . ?
C5 C8 C7 87.33(17) . . ?
C5 C8 H8A 114.1 . . ?
C7 C8 H8A 114.1 . . ?
C5 C8 H8B 114.1 . . ?
C7 C8 H8B 114.1 . . ?
H8A C8 H8B 111.3 . . ?
C4 N1 C1 110.25(17) . . ?
C4 N1 C5 123.10(18) . . ?
C1 N1 C5 125.65(18) . . ?
C2 S1 C3 95.97(10) . 2_666 ?
C10 C9 C22 123.1(2) . . ?
C10 C9 Br1 118.47(16) . . ?
C22 C9 Br1 118.46(17) . . ?
C9 C10 C11 124.0(2) . . ?
C9 C10 C15 117.9(2) . . ?
C11 C10 C15 118.2(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.7(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 C10 119.9(2) . . ?
C14 C15 C10 118.7(2) . . ?
C15 C16 C17 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 C22 119.8(2) . . ?
C18 C17 C22 118.6(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C9 C22 C21 124.2(2) . . ?
C9 C22 C17 117.6(2) . . ?
C21 C22 C17 118.2(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
O1 C1 C2 C3 -179.1(2) . . . . ?
N1 C1 C2 C3 0.7(2) . . . . ?
O1 C1 C2 S1 -1.4(3) . . . . ?
N1 C1 C2 S1 178.39(14) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
S1 C2 C3 C4 -179.08(16) . . . . ?
C1 C2 C3 S1 176.27(16) . . . 2_666 ?
S1 C2 C3 S1 -1.0(4) . . . 2_666 ?
C2 C3 C4 O2 -177.2(2) . . . . ?
S1 C3 C4 O2 4.4(3) 2_666 . . . ?
C2 C3 C4 N1 2.2(2) . . . . ?
S1 C3 C4 N1 -176.10(14) 2_666 . . . ?
N1 C5 C6 C7 -147.2(2) . . . . ?
C8 C5 C6 C7 -21.72(18) . . . . ?
C5 C6 C7 C8 21.53(18) . . . . ?
N1 C5 C8 C7 145.2(2) . . . . ?
C6 C5 C8 C7 21.67(18) . . . . ?
C6 C7 C8 C5 -21.55(19) . . . . ?
O2 C4 N1 C1 177.7(2) . . . . ?
C3 C4 N1 C1 -1.8(2) . . . . ?
O2 C4 N1 C5 -13.2(3) . . . . ?
C3 C4 N1 C5 167.34(18) . . . . ?
O1 C1 N1 C4 -179.4(2) . . . . ?
C2 C1 N1 C4 0.8(2) . . . . ?
O1 C1 N1 C5 11.8(3) . . . . ?
C2 C1 N1 C5 -168.03(18) . . . . ?
C8 C5 N1 C4 134.3(2) . . . . ?
C6 C5 N1 C4 -117.8(2) . . . . ?
C8 C5 N1 C1 -58.3(3) . . . . ?
C6 C5 N1 C1 49.6(3) . . . . ?
C3 C2 S1 C3 0.8(3) . . . 2_666 ?
C1 C2 S1 C3 -176.28(16) . . . 2_666 ?
C22 C9 C10 C11 176.5(2) . . . . ?
Br1 C9 C10 C11 -2.1(3) . . . . ?
C22 C9 C10 C15 -2.3(3) . . . . ?
Br1 C9 C10 C15 179.02(15) . . . . ?
C9 C10 C11 C12 -179.2(2) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 177.0(2) . . . . ?
C13 C14 C15 C10 -1.7(3) . . . . ?
C9 C10 C15 C16 2.2(3) . . . . ?
C11 C10 C15 C16 -176.73(19) . . . . ?
C9 C10 C15 C14 -179.12(19) . . . . ?
C11 C10 C15 C14 2.0(3) . . . . ?
C14 C15 C16 C17 -178.9(2) . . . . ?
C10 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 177.2(2) . . . . ?
C15 C16 C17 C22 -1.6(3) . . . . ?
C16 C17 C18 C19 179.8(2) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C10 C9 C22 C21 -179.1(2) . . . . ?
Br1 C9 C22 C21 -0.4(3) . . . . ?
C10 C9 C22 C17 0.5(3) . . . . ?
Br1 C9 C22 C17 179.15(15) . . . . ?
C20 C21 C22 C9 177.9(2) . . . . ?
C20 C21 C22 C17 -1.7(3) . . . . ?
C16 C17 C22 C9 1.5(3) . . . . ?
C18 C17 C22 C9 -177.39(18) . . . . ?
C16 C17 C22 C21 -178.86(19) . . . . ?
C18 C17 C22 C21 2.2(3) . . . . ?

_refine_diff_density_max         1.209
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_D4Br_20h
_database_code_depnum_ccdc_archive 'CCDC 1503014'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.97(C30 H23 Br N2 O4 S2), 0.03(C16 H14 N2 O4 S2), 1.03(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5964(2)
_cell_length_b                   9.7099(2)
_cell_length_c                   11.6456(3)
_cell_angle_alpha                94.7050(10)
_cell_angle_beta                 111.845(2)
_cell_angle_gamma                91.3910(10)
_cell_volume                     897.64(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8809
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18101
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4332
_reflns_number_gt                3585
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+0.3779P] 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         4332
_refine_ls_number_parameters     496
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_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
C1A C 0.480(8) 0.785(6) 0.436(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C2A C 0.502(6) 0.639(6) 0.473(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C3A C 0.357(6) 0.565(6) 0.418(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C4A C 0.230(7) 0.658(6) 0.340(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C5A C 0.238(9) 0.900(6) 0.315(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H5A H 0.3154 0.9811 0.3638 0.002 Uiso 0.015(2) 1 calc R U P A -1
C6A C 0.167(11) 0.921(7) 0.176(8) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H6A H 0.2342 0.9881 0.1517 0.002 Uiso 0.015(2) 1 calc R U P A -1
H6B H 0.1396 0.8338 0.1206 0.002 Uiso 0.015(2) 1 calc R U P A -1
C7A C 0.016(11) 0.981(8) 0.197(9) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H7A H -0.0938 0.9449 0.1336 0.002 Uiso 0.015(2) 1 calc R U P A -1
H7B H 0.0218 1.0837 0.2083 0.002 Uiso 0.015(2) 1 calc R U P A -1
C8A C 0.064(9) 0.914(7) 0.320(9) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H8A H 0.0621 0.9768 0.3905 0.002 Uiso 0.015(2) 1 calc R U P A -1
H8B H 0.0015 0.8246 0.3124 0.002 Uiso 0.015(2) 1 calc R U P A -1
N1A N 0.313(8) 0.770(6) 0.357(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
O1A O 0.593(8) 0.871(6) 0.473(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
O2A O 0.087(7) 0.628(7) 0.276(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C9A C 0.550(7) 0.215(6) 0.573(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C10A C 0.517(6) 0.359(6) 0.531(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C11A C 0.659(6) 0.437(6) 0.585(4) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C12A C 0.794(6) 0.351(6) 0.664(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C13A C 0.795(8) 0.097(6) 0.672(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H13A H 0.7144 0.0193 0.6214 0.002 Uiso 0.015(2) 1 calc R U P A -1
C14A C 0.872(10) 0.069(7) 0.809(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H14A H 0.8028 0.0037 0.8337 0.002 Uiso 0.015(2) 1 calc R U P A -1
H14B H 0.9083 0.1537 0.8679 0.002 Uiso 0.015(2) 1 calc R U P A -1
C15A C 1.014(9) 0.003(7) 0.779(8) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H15A H 0.9984 -0.0994 0.7603 0.002 Uiso 0.015(2) 1 calc R U P A -1
H15B H 1.1278 0.0301 0.8411 0.002 Uiso 0.015(2) 1 calc R U P A -1
C16A C 0.967(8) 0.081(7) 0.662(8) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
H16A H 1.0334 0.1692 0.6738 0.002 Uiso 0.015(2) 1 calc R U P A -1
H16B H 0.9625 0.0235 0.5862 0.002 Uiso 0.015(2) 1 calc R U P A -1
N2A N 0.719(7) 0.230(6) 0.647(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
O3A O 0.454(8) 0.116(6) 0.557(7) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
O4A O 0.942(6) 0.379(7) 0.714(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
S1A S 0.320(6) 0.392(6) 0.431(6) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
S2A S 0.701(6) 0.610(6) 0.573(5) 0.002(7) Uiso 0.015(2) 1 d G U P A -1
C17A C 0.4003(5) 0.4123(4) 0.1458(4) 0.0314(8) Uani 0.515(2) 1 d . . P B -1
C18A C 0.5456(6) 0.3610(6) 0.2305(6) 0.0330(15) Uani 0.515(2) 1 d D . P B -1
C19A C 0.5481(11) 0.2268(9) 0.2686(19) 0.043(4) Uani 0.515(2) 1 d D . P B -1
H19A H 0.4478 0.1690 0.2408 0.051 Uiso 0.515(2) 1 calc R U P B -1
C20A C 0.6976(14) 0.1798(8) 0.3467(15) 0.056(4) Uani 0.515(2) 1 d D . P B -1
H20A H 0.6995 0.0897 0.3734 0.067 Uiso 0.515(2) 1 calc R U P B -1
C21A C 0.8460(10) 0.2639(11) 0.3866(18) 0.057(4) Uani 0.515(2) 1 d D . P B -1
H21A H 0.9482 0.2296 0.4387 0.068 Uiso 0.515(2) 1 calc R U P B -1
C22A C 0.8460(7) 0.3946(9) 0.3517(11) 0.036(3) Uani 0.515(2) 1 d D . P B -1
H22A H 0.9479 0.4503 0.3784 0.043 Uiso 0.515(2) 1 calc R U P B -1
C23A C 0.6955(6) 0.4462(5) 0.2767(5) 0.0312(11) Uani 0.515(2) 1 d D . P B -1
C24A C 0.6942(5) 0.5808(4) 0.2424(4) 0.0344(9) Uani 0.515(2) 1 d . . P B -1
H24A H 0.7945 0.6387 0.2777 0.041 Uiso 0.515(2) 1 calc R U P B -1
C25A C 0.5541(14) 0.6326(13) 0.1597(8) 0.0325(17) Uani 0.515(2) 1 d . . P B -1
C26A C 0.552(2) 0.7664(19) 0.1185(14) 0.047(3) Uani 0.515(2) 1 d . . P B -1
H26A H 0.6522 0.8243 0.1512 0.057 Uiso 0.515(2) 1 calc R U P B -1
C27A C 0.4163(11) 0.8144(9) 0.0364(8) 0.056(2) Uani 0.515(2) 1 d . . P B -1
H27A H 0.4178 0.9070 0.0161 0.067 Uiso 0.515(2) 1 calc R U P B -1
C28A C 0.2683(11) 0.7254(11) -0.0210(9) 0.053(2) Uani 0.515(2) 1 d . . P B -1
H28A H 0.1735 0.7590 -0.0827 0.064 Uiso 0.515(2) 1 calc R U P B -1
C29A C 0.258(3) 0.594(2) 0.009(2) 0.048(4) Uani 0.515(2) 1 d . . P B -1
H29A H 0.1583 0.5367 -0.0338 0.058 Uiso 0.515(2) 1 calc R U P B -1
C30A C 0.3946(15) 0.5411(13) 0.1054(8) 0.0283(17) Uani 0.515(2) 1 d . . P B -1
Br1A Br 0.19874(7) 0.29871(8) 0.08100(10) 0.0532(3) Uani 0.515(2) 1 d . . P B
-1
C1B C 0.5011(15) 0.7698(15) 0.3989(12) 0.0267(19) Uani 0.485(2) 1 d . . P A -2
C2B C 0.5506(5) 0.6214(4) 0.4055(4) 0.0248(8) Uani 0.485(2) 1 d . . P A -2
C3B C 0.3810(5) 0.5342(4) 0.3463(4) 0.0247(8) Uani 0.485(2) 1 d . . P A -2
C4B C 0.2488(13) 0.6427(12) 0.3107(10) 0.0284(17) Uani 0.485(2) 1 d . . P A -2
C5B C 0.2234(19) 0.901(2) 0.3100(15) 0.034(2) Uani 0.485(2) 1 d D U P A -2
H5B H 0.3038 0.9842 0.3339 0.040 Uiso 0.485(2) 1 calc R U P A -2
C6B C 0.1023(14) 0.9116(16) 0.1747(12) 0.044(2) Uani 0.485(2) 1 d D U P A -2
H6C H 0.1538 0.9576 0.1236 0.052 Uiso 0.485(2) 1 calc R U P A -2
H6D H 0.0412 0.8231 0.1312 0.052 Uiso 0.485(2) 1 calc R U P A -2
C7B C 0.0010(19) 1.0071(17) 0.2289(12) 0.039(2) Uani 0.485(2) 1 d D U P A -2
H7C H -0.1222 0.9896 0.1875 0.047 Uiso 0.485(2) 1 calc R U P A -2
H7D H 0.0337 1.1068 0.2356 0.047 Uiso 0.485(2) 1 calc R U P A -2
C8B C 0.078(2) 0.940(2) 0.3519(13) 0.0358(19) Uani 0.485(2) 1 d D U P A -2
H8C H 0.1125 1.0066 0.4273 0.043 Uiso 0.485(2) 1 calc R U P A -2
H8D H 0.0104 0.8598 0.3588 0.043 Uiso 0.485(2) 1 calc R U P A -2
N1B N 0.322(2) 0.7850(15) 0.353(2) 0.031(3) Uani 0.485(2) 1 d . . P A -2
O1B O 0.602(3) 0.865(3) 0.440(3) 0.032(3) Uani 0.485(2) 1 d . . P A -2
O2B O 0.1015(18) 0.6152(17) 0.2632(16) 0.0376(19) Uani 0.485(2) 1 d . . P A -2
C9B C 0.5275(17) 0.2255(16) 0.5801(12) 0.026(2) Uani 0.485(2) 1 d . U P A -2
C10B C 0.5019(6) 0.3701(4) 0.5397(4) 0.0264(10) Uani 0.485(2) 1 d . . P A -2
C11B C 0.6498(5) 0.4445(5) 0.5898(4) 0.0268(10) Uani 0.485(2) 1 d . . P A -2
C12B C 0.7810(15) 0.3533(12) 0.6632(10) 0.0308(19) Uani 0.485(2) 1 d . U P A -2
C13B C 0.757(2) 0.095(2) 0.6931(16) 0.039(3) Uani 0.485(2) 1 d D U P A -2
H13B H 0.6658 0.0200 0.6559 0.047 Uiso 0.485(2) 1 calc R U P A -2
C14B C 0.8554(16) 0.0810(15) 0.8314(13) 0.039(2) Uani 0.485(2) 1 d D U P A -2
H14C H 0.9038 0.1701 0.8815 0.047 Uiso 0.485(2) 1 calc R U P A -2
H14D H 0.7933 0.0270 0.8708 0.047 Uiso 0.485(2) 1 calc R U P A -2
C15B C 0.981(2) -0.0018(19) 0.7929(14) 0.044(3) Uani 0.485(2) 1 d D U P A -2
H15C H 0.9602 -0.1033 0.7872 0.053 Uiso 0.485(2) 1 calc R U P A -2
H15D H 1.0996 0.0267 0.8433 0.053 Uiso 0.485(2) 1 calc R U P A -2
C16B C 0.913(3) 0.058(3) 0.6668(15) 0.045(3) Uani 0.485(2) 1 d D U P A -2
H16C H 0.9809 0.1399 0.6617 0.054 Uiso 0.485(2) 1 calc R U P A -2
H16D H 0.8906 -0.0111 0.5945 0.054 Uiso 0.485(2) 1 calc R U P A -2
N2B N 0.690(2) 0.2369(16) 0.664(2) 0.030(2) Uani 0.485(2) 1 d . U P A -2
O3B O 0.429(3) 0.126(3) 0.559(3) 0.036(3) Uani 0.485(2) 1 d . . P A -2
O4B O 0.9308(17) 0.3812(18) 0.7187(17) 0.042(3) Uani 0.485(2) 1 d . . P A -2
S1B S 0.3130(5) 0.4239(3) 0.4421(4) 0.0293(6) Uani 0.485(2) 1 d . . P A -2
S2B S 0.6870(6) 0.6147(3) 0.5703(5) 0.0285(8) Uani 0.485(2) 1 d . . P A -2
C17B C 0.3819(5) 0.4456(4) 0.2239(4) 0.0273(8) Uani 0.485(2) 1 d . . P A -2
C18B C 0.5340(6) 0.3588(6) 0.2689(6) 0.0286(14) Uani 0.485(2) 1 d D . P A -2
C19B C 0.5402(11) 0.2145(8) 0.2731(19) 0.037(4) Uani 0.485(2) 1 d D . P A -2
H19B H 0.4397 0.1567 0.2393 0.044 Uiso 0.485(2) 1 calc R U P A -2
C20B C 0.6935(12) 0.1574(8) 0.3268(17) 0.037(2) Uani 0.485(2) 1 d D . P A -2
H20B H 0.6982 0.0600 0.3298 0.044 Uiso 0.485(2) 1 calc R U P A -2
C21B C 0.8417(11) 0.2421(10) 0.3767(16) 0.041(3) Uani 0.485(2) 1 d D . P A -2
H21B H 0.9462 0.2014 0.4121 0.049 Uiso 0.485(2) 1 calc R U P A -2
C22B C 0.8382(6) 0.3822(8) 0.3753(12) 0.029(2) Uani 0.485(2) 1 d D . P A -2
H22B H 0.9395 0.4388 0.4106 0.035 Uiso 0.485(2) 1 calc R U P A -2
C23B C 0.6850(7) 0.4423(5) 0.3215(5) 0.0273(11) Uani 0.485(2) 1 d D . P A -2
C24B C 0.6605(5) 0.5957(4) 0.3245(4) 0.0273(8) Uani 0.485(2) 1 d . . P A -2
H24B H 0.7696 0.6522 0.3593 0.033 Uiso 0.485(2) 1 calc R U P A -2
C25B C 0.5521(16) 0.6307(12) 0.1964(8) 0.0297(17) Uani 0.485(2) 1 d . . P A -2
C26B C 0.587(3) 0.7444(17) 0.1436(15) 0.043(3) Uani 0.485(2) 1 d . . P A -2
H26B H 0.6865 0.8017 0.1849 0.051 Uiso 0.485(2) 1 calc R U P A -2
C27B C 0.4704(13) 0.7729(8) 0.0276(7) 0.0516(19) Uani 0.485(2) 1 d . . P A -2
H27B H 0.4944 0.8466 -0.0132 0.062 Uiso 0.485(2) 1 calc R U P A -2
C28B C 0.3225(13) 0.6944(10) -0.0266(8) 0.051(2) Uani 0.485(2) 1 d . . P A -2
H28B H 0.2448 0.7145 -0.1052 0.062 Uiso 0.485(2) 1 calc R U P A -2
C29B C 0.283(3) 0.5856(16) 0.0308(19) 0.036(4) Uani 0.485(2) 1 d . . P A -2
H29B H 0.1775 0.5350 -0.0037 0.043 Uiso 0.485(2) 1 calc R U P A -2
C30B C 0.4066(18) 0.5551(13) 0.1411(8) 0.030(2) Uani 0.485(2) 1 d . . P A -2
Br1B Br 0.17742(7) 0.32963(6) 0.13955(8) 0.0387(2) Uani 0.485(2) 1 d . . 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
C1A O1A 1.1974 . ?
C1A N1A 1.3803 . ?
C1A C2A 1.5133 . ?
C2A C3A 1.3339 . ?
C2A S2A 1.7176 . ?
C3A C4A 1.5050 . ?
C3A S1A 1.7323 . ?
C4A O2A 1.1951 . ?
C4A N1A 1.2482 . ?
C5A N1A 1.4655 . ?
C5A C8A 1.5315 . ?
C5A C6A 1.5319 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5291 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5346 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.2069 . ?
C9A N2A 1.3778 . ?
C9A C10A 1.5138 . ?
C10A C11A 1.3351 . ?
C10A S1A 1.7180 . ?
C11A C12A 1.5040 . ?
C11A S2A 1.7330 . ?
C12A O4A 1.1987 . ?
C12A N2A 1.2910 . ?
C13A N2A 1.4656 . ?
C13A C16A 1.5317 . ?
C13A C14A 1.5339 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5370 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5388 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.368(14) . ?
C17A C18A 1.406(7) . ?
C17A Br1A 1.894(4) . ?
C18A C19A 1.408(6) . ?
C18A C23A 1.412(4) . ?
C19A C20A 1.384(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.399(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.363(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.397(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.397(7) . ?
C24A C25A 1.370(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.420(19) . ?
C25A C30A 1.507(17) . ?
C26A C27A 1.326(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.425(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.36(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.43(3) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.19(3) . ?
C1B N1B 1.45(2) . ?
C1B C2B 1.512(15) . ?
C2B C3B 1.554(5) . ?
C2B C24B 1.576(6) . ?
C2B S2B 1.847(6) . ?
C3B C4B 1.533(12) . ?
C3B C17B 1.606(6) . ?
C3B S1B 1.840(6) . ?
C4B O2B 1.19(2) . ?
C4B N1B 1.470(15) . ?
C5B N1B 1.43(2) . ?
C5B C8B 1.543(7) . ?
C5B C6B 1.546(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.539(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.543(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.21(3) . ?
C9B N2B 1.37(2) . ?
C9B C10B 1.512(16) . ?
C10B C11B 1.346(6) . ?
C10B S1B 1.722(6) . ?
C11B C12B 1.498(13) . ?
C11B S2B 1.725(5) . ?
C12B O4B 1.22(2) . ?
C12B N2B 1.358(17) . ?
C13B N2B 1.52(2) . ?
C13B C16B 1.525(9) . ?
C13B C14B 1.534(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.532(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.536(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.520(7) . ?
C17B C30B 1.553(15) . ?
C17B Br1B 1.939(4) . ?
C18B C19B 1.408(6) . ?
C18B C23B 1.412(4) . ?
C19B C20B 1.384(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.399(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.363(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.396(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.509(6) . ?
C24B C25B 1.508(11) . ?
C24B H24B 1.0000 . ?
C25B C30B 1.340(19) . ?
C25B C26B 1.385(19) . ?
C26B C27B 1.404(14) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.368(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.39(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.39(2) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139.2 . . ?
O1A C1A C2A 121.7 . . ?
N1A C1A C2A 99.1 . . ?
C3A C2A C1A 108.9 . . ?
C3A C2A S2A 136.5 . . ?
C1A C2A S2A 114.6 . . ?
C2A C3A C4A 107.9 . . ?
C2A C3A S1A 126.2 . . ?
C4A C3A S1A 125.9 . . ?
O2A C4A N1A 129.4 . . ?
O2A C4A C3A 127.2 . . ?
N1A C4A C3A 103.4 . . ?
N1A C5A C8A 113.69(5) . . ?
N1A C5A C6A 120.3 . . ?
C8A C5A C6A 89.9 . . ?
N1A C5A H5A 110.4 . . ?
C8A C5A H5A 110.4 . . ?
C6A C5A H5A 110.4 . . ?
C7A C6A C5A 87.4 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6B 114.1 . . ?
C5A C6A H6B 114.1 . . ?
H6A C6A H6B 111.3 . . ?
C6A C7A C8A 89.9 . . ?
C6A C7A H7A 113.7 . . ?
C8A C7A H7A 113.7 . . ?
C6A C7A H7B 113.7 . . ?
C8A C7A H7B 113.7 . . ?
H7A C7A H7B 110.9 . . ?
C5A C8A C7A 87.2 . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C4A N1A C1A 120.7 . . ?
C4A N1A C5A 123.8 . . ?
C1A N1A C5A 114.5 . . ?
O3A C9A N2A 128.0 . . ?
O3A C9A C10A 130.0 . . ?
N2A C9A C10A 101.6 . . ?
C11A C10A C9A 107.8 . . ?
C11A C10A S1A 132.7 . . ?
C9A C10A S1A 119.5 . . ?
C10A C11A C12A 109.0 . . ?
C10A C11A S2A 129.8 . . ?
C12A C11A S2A 121.2 . . ?
O4A C12A N2A 126.3 . . ?
O4A C12A C11A 128.9 . . ?
N2A C12A C11A 103.7 . . ?
N2A C13A C16A 118.06(6) . . ?
N2A C13A C14A 115.9 . . ?
C16A C13A C14A 89.8 . . ?
N2A C13A H13A 110.5 . . ?
C16A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
C13A C14A C15A 86.9 . . ?
C13A C14A H14A 114.2 . . ?
C15A C14A H14A 114.2 . . ?
C13A C14A H14B 114.2 . . ?
C15A C14A H14B 114.2 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.4 . . ?
C14A C15A H15A 113.7 . . ?
C16A C15A H15A 113.7 . . ?
C14A C15A H15B 113.7 . . ?
C16A C15A H15B 113.7 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 87.0 . . ?
C13A C16A H16A 114.2 . . ?
C15A C16A H16A 114.2 . . ?
C13A C16A H16B 114.2 . . ?
C15A C16A H16B 114.2 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117.9 . . ?
C12A N2A C13A 127.8 . . ?
C9A N2A C13A 112.7 . . ?
C10A S1A C3A 98.7 . . ?
C2A S2A C11A 96.0 . . ?
C30A C17A C18A 123.8(6) . . ?
C30A C17A Br1A 116.9(5) . . ?
C18A C17A Br1A 119.3(4) . . ?
C17A C18A C19A 122.5(5) . . ?
C17A C18A C23A 118.6(5) . . ?
C19A C18A C23A 118.9(3) . . ?
C20A C19A C18A 119.6(4) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C19A C20A C21A 120.4(5) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C22A C21A C20A 120.9(4) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C21A C22A C23A 119.7(3) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C22A C23A C24A 119.9(5) . . ?
C22A C23A C18A 120.4(3) . . ?
C24A C23A C18A 119.6(4) . . ?
C25A C24A C23A 122.6(7) . . ?
C25A C24A H24A 118.7 . . ?
C23A C24A H24A 118.7 . . ?
C24A C25A C26A 123.6(11) . . ?
C24A C25A C30A 118.5(10) . . ?
C26A C25A C30A 117.8(11) . . ?
C27A C26A C25A 123.1(15) . . ?
C27A C26A H26A 118.5 . . ?
C25A C26A H26A 118.5 . . ?
C26A C27A C28A 119.3(10) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A H27A 120.4 . . ?
C29A C28A C27A 122.5(12) . . ?
C29A C28A H28A 118.8 . . ?
C27A C28A H28A 118.8 . . ?
C28A C29A C30A 120.6(16) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C17A C30A C29A 126.7(11) . . ?
C17A C30A C25A 116.7(10) . . ?
C29A C30A C25A 116.3(13) . . ?
O1B C1B N1B 123.2(16) . . ?
O1B C1B C2B 122.2(15) . . ?
N1B C1B C2B 114.3(10) . . ?
C1B C2B C3B 104.3(6) . . ?
C1B C2B C24B 108.0(4) . . ?
C3B C2B C24B 110.4(3) . . ?
C1B C2B S2B 103.9(6) . . ?
C3B C2B S2B 121.2(3) . . ?
C24B C2B S2B 108.2(3) . . ?
C4B C3B C2B 104.0(5) . . ?
C4B C3B C17B 110.4(5) . . ?
C2B C3B C17B 107.5(3) . . ?
C4B C3B S1B 104.2(4) . . ?
C2B C3B S1B 119.6(3) . . ?
C17B C3B S1B 110.7(3) . . ?
O2B C4B N1B 123.0(14) . . ?
O2B C4B C3B 124.0(12) . . ?
N1B C4B C3B 112.7(10) . . ?
N1B C5B C8B 122.0(17) . . ?
N1B C5B C6B 125.0(16) . . ?
C8B C5B C6B 88.0(4) . . ?
N1B C5B H5B 106.5 . . ?
C8B C5B H5B 106.5 . . ?
C6B C5B H5B 106.5 . . ?
C7B C6B C5B 87.1(5) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.2(4) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C5B C8B C7B 87.1(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C5B N1B C1B 131.8(14) . . ?
C5B N1B C4B 120.7(15) . . ?
C1B N1B C4B 104.0(13) . . ?
O3B C9B N2B 126.2(19) . . ?
O3B C9B C10B 131.0(17) . . ?
N2B C9B C10B 102.3(11) . . ?
C11B C10B C9B 108.6(6) . . ?
C11B C10B S1B 127.3(3) . . ?
C9B C10B S1B 124.0(6) . . ?
C10B C11B C12B 108.6(5) . . ?
C10B C11B S2B 126.5(4) . . ?
C12B C11B S2B 124.8(5) . . ?
O4B C12B N2B 128.1(14) . . ?
O4B C12B C11B 128.4(11) . . ?
N2B C12B C11B 103.2(10) . . ?
N2B C13B C16B 117.4(18) . . ?
N2B C13B C14B 115.0(16) . . ?
C16B C13B C14B 89.2(5) . . ?
N2B C13B H13B 111.2 . . ?
C16B C13B H13B 111.2 . . ?
C14B C13B H13B 111.2 . . ?
C15B C14B C13B 87.9(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.9(5) . . ?
C14B C15B H15C 113.8 . . ?
C16B C15B H15C 113.8 . . ?
C14B C15B H15D 113.8 . . ?
C16B C15B H15D 113.8 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 88.0(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C12B N2B C9B 115.4(14) . . ?
C12B N2B C13B 126.6(17) . . ?
C9B N2B C13B 111.1(14) . . ?
C10B S1B C3B 101.6(3) . . ?
C11B S2B C2B 101.0(3) . . ?
C18B C17B C30B 110.8(6) . . ?
C18B C17B C3B 105.3(4) . . ?
C30B C17B C3B 104.8(4) . . ?
C18B C17B Br1B 111.2(3) . . ?
C30B C17B Br1B 112.0(5) . . ?
C3B C17B Br1B 112.4(3) . . ?
C19B C18B C23B 118.9(3) . . ?
C19B C18B C17B 129.2(5) . . ?
C23B C18B C17B 111.7(4) . . ?
C20B C19B C18B 119.6(4) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C21B 120.4(5) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B H20B 119.8 . . ?
C22B C21B C20B 121.0(4) . . ?
C22B C21B H21B 119.5 . . ?
C20B C21B H21B 119.5 . . ?
C21B C22B C23B 119.7(3) . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B C18B 120.4(3) . . ?
C22B C23B C24B 125.3(5) . . ?
C18B C23B C24B 114.0(4) . . ?
C25B C24B C23B 109.6(5) . . ?
C25B C24B C2B 105.2(5) . . ?
C23B C24B C2B 104.8(3) . . ?
C25B C24B H24B 112.3 . . ?
C23B C24B H24B 112.3 . . ?
C2B C24B H24B 112.3 . . ?
C30B C25B C26B 120.5(12) . . ?
C30B C25B C24B 115.8(8) . . ?
C26B C25B C24B 123.1(11) . . ?
C25B C26B C27B 118.2(15) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B H26B 120.9 . . ?
C28B C27B C26B 120.0(10) . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 121.5(11) . . ?
C27B C28B H28B 119.3 . . ?
C29B C28B H28B 119.3 . . ?
C30B C29B C28B 116.5(13) . . ?
C30B C29B H29B 121.7 . . ?
C28B C29B H29B 121.7 . . ?
C25B C30B C29B 123.0(13) . . ?
C25B C30B C17B 112.3(8) . . ?
C29B C30B C17B 124.1(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
O1A C1A C2A C3A -179.3 . . . . ?
N1A C1A C2A C3A -1.3 . . . . ?
O1A C1A C2A S2A 0.7 . . . . ?
N1A C1A C2A S2A 178.7 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
S2A C2A C3A C4A 180.0 . . . . ?
C1A C2A C3A S1A 180.0 . . . . ?
S2A C2A C3A S1A 0.0 . . . . ?
C2A C3A C4A O2A 178.9 . . . . ?
S1A C3A C4A O2A 0 . . . . ?
C2A C3A C4A N1A 1.4 . . . . ?
S1A C3A C4A N1A -178.6 . . . . ?
N1A C5A C6A C7A 135.6 . . . . ?
C8A C5A C6A C7A 17.9 . . . . ?
C5A C6A C7A C8A -17.9 . . . . ?
N1A C5A C8A C7A -141.2 . . . . ?
C6A C5A C8A C7A -17.9 . . . . ?
C6A C7A C8A C5A 17.9 . . . . ?
O2A C4A N1A C1A -179.9 . . . . ?
C3A C4A N1A C1A -2.6 . . . . ?
O2A C4A N1A C5A 11 . . . . ?
C3A C4A N1A C5A -170.4 . . . . ?
O1A C1A N1A C4A 180.0 . . . . ?
C2A C1A N1A C4A 2.5 . . . . ?
O1A C1A N1A C5A -11.1 . . . . ?
C2A C1A N1A C5A 171.4 . . . . ?
C8A C5A N1A C4A 33.2 . . . . ?
C6A C5A N1A C4A -71.5 . . . . ?
C8A C5A N1A C1A -135.3 . . . . ?
C6A C5A N1A C1A 120.0 . . . . ?
O3A C9A C10A C11A 172.4 . . . . ?
N2A C9A C10A C11A -1.4 . . . . ?
O3A C9A C10A S1A -7.7 . . . . ?
N2A C9A C10A S1A 178.5 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
S1A C10A C11A C12A -179.9 . . . . ?
C9A C10A C11A S2A -180.0 . . . . ?
S1A C10A C11A S2A -1 . . . . ?
C10A C11A C12A O4A 169.9 . . . . ?
S2A C11A C12A O4A -10.1 . . . . ?
C10A C11A C12A N2A 1.5 . . . . ?
S2A C11A C12A N2A -178.5 . . . . ?
N2A C13A C14A C15A -141.2 . . . . ?
C16A C13A C14A C15A -19.8 . . . . ?
C13A C14A C15A C16A 19.7 . . . . ?
N2A C13A C16A C15A 139.3 . . . . ?
C14A C13A C16A C15A 19.82(6) . . . . ?
C14A C15A C16A C13A -19.78(5) . . . . ?
O4A C12A N2A C9A -171.6 . . . . ?
C11A C12A N2A C9A -2.7 . . . . ?
O4A C12A N2A C13A -7.6 . . . . ?
C11A C12A N2A C13A 161.2 . . . . ?
O3A C9A N2A C12A -171.3 . . . . ?
C10A C9A N2A C12A 2.7 . . . . ?
O3A C9A N2A C13A 22.4 . . . . ?
C10A C9A N2A C13A -163.6 . . . . ?
C16A C13A N2A C12A -29.0 . . . . ?
C14A C13A N2A C12A 75.6 . . . . ?
C16A C13A N2A C9A 135.6 . . . . ?
C14A C13A N2A C9A -119.7 . . . . ?
C11A C10A S1A C3A 0.0 . . . . ?
C9A C10A S1A C3A 180.0 . . . . ?
C2A C3A S1A C10A 0.0 . . . . ?
C4A C3A S1A C10A -180.0 . . . . ?
C3A C2A S2A C11A 0.0 . . . . ?
C1A C2A S2A C11A 180.0 . . . . ?
C10A C11A S2A C2A 0.0 . . . . ?
C12A C11A S2A C2A 180.0 . . . . ?
C30A C17A C18A C19A -178.8(13) . . . . ?
Br1A C17A C18A C19A 0.7(13) . . . . ?
C30A C17A C18A C23A -0.4(9) . . . . ?
Br1A C17A C18A C23A 179.1(4) . . . . ?
C17A C18A C19A C20A 176.3(14) . . . . ?
C23A C18A C19A C20A -2(2) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C19A C20A C21A C22A 1(3) . . . . ?
C20A C21A C22A C23A 1(3) . . . . ?
C21A C22A C23A C24A 178.9(13) . . . . ?
C21A C22A C23A C18A -3.9(18) . . . . ?
C17A C18A C23A C22A -174.0(8) . . . . ?
C19A C18A C23A C22A 4.5(15) . . . . ?
C17A C18A C23A C24A 3.2(8) . . . . ?
C19A C18A C23A C24A -178.3(12) . . . . ?
C22A C23A C24A C25A 173.7(8) . . . . ?
C18A C23A C24A C25A -3.5(8) . . . . ?
C23A C24A C25A C26A -176.6(11) . . . . ?
C23A C24A C25A C30A 0.9(10) . . . . ?
C24A C25A C26A C27A 178.5(12) . . . . ?
C30A C25A C26A C27A 1(2) . . . . ?
C25A C26A C27A C28A -5(2) . . . . ?
C26A C27A C28A C29A 3.1(19) . . . . ?
C27A C28A C29A C30A 3(2) . . . . ?
C18A C17A C30A C29A 172.3(13) . . . . ?
Br1A C17A C30A C29A -7.3(15) . . . . ?
C18A C17A C30A C25A -2.0(10) . . . . ?
Br1A C17A C30A C25A 178.4(5) . . . . ?
C28A C29A C30A C17A 179.4(12) . . . . ?
C28A C29A C30A C25A -6(2) . . . . ?
C24A C25A C30A C17A 1.8(11) . . . . ?
C26A C25A C30A C17A 179.5(11) . . . . ?
C24A C25A C30A C29A -173.1(12) . . . . ?
C26A C25A C30A C29A 4.6(17) . . . . ?
O1B C1B C2B C3B 178.2(18) . . . . ?
N1B C1B C2B C3B 5.1(14) . . . . ?
O1B C1B C2B C24B -64.4(19) . . . . ?
N1B C1B C2B C24B 122.5(13) . . . . ?
O1B C1B C2B S2B 50.4(19) . . . . ?
N1B C1B C2B S2B -122.8(13) . . . . ?
C1B C2B C3B C4B 0.1(6) . . . . ?
C24B C2B C3B C4B -115.7(5) . . . . ?
S2B C2B C3B C4B 116.5(5) . . . . ?
C1B C2B C3B C17B 117.1(5) . . . . ?
C24B C2B C3B C17B 1.4(4) . . . . ?
S2B C2B C3B C17B -126.5(3) . . . . ?
C1B C2B C3B S1B -115.6(5) . . . . ?
C24B C2B C3B S1B 128.6(3) . . . . ?
S2B C2B C3B S1B 0.8(5) . . . . ?
C2B C3B C4B O2B -179.3(11) . . . . ?
C17B C3B C4B O2B 65.6(12) . . . . ?
S1B C3B C4B O2B -53.3(12) . . . . ?
C2B C3B C4B N1B -5.1(13) . . . . ?
C17B C3B C4B N1B -120.1(12) . . . . ?
S1B C3B C4B N1B 121.0(12) . . . . ?
N1B C5B C6B C7B 151.7(19) . . . . ?
C8B C5B C6B C7B 23.1(10) . . . . ?
C5B C6B C7B C8B -23.1(10) . . . . ?
N1B C5B C8B C7B -154.0(17) . . . . ?
C6B C5B C8B C7B -23.0(10) . . . . ?
C6B C7B C8B C5B 23.2(10) . . . . ?
C8B C5B N1B C1B -134(2) . . . . ?
C6B C5B N1B C1B 113(2) . . . . ?
C8B C5B N1B C4B 70(3) . . . . ?
C6B C5B N1B C4B -42(3) . . . . ?
O1B C1B N1B C5B 21(4) . . . . ?
C2B C1B N1B C5B -166(2) . . . . ?
O1B C1B N1B C4B 179(2) . . . . ?
C2B C1B N1B C4B -8.0(19) . . . . ?
O2B C4B N1B C5B -17(3) . . . . ?
C3B C4B N1B C5B 169.1(17) . . . . ?
O2B C4B N1B C1B -177.7(13) . . . . ?
C3B C4B N1B C1B 8.0(18) . . . . ?
O3B C9B C10B C11B 178.6(18) . . . . ?
N2B C9B C10B C11B 6.6(13) . . . . ?
O3B C9B C10B S1B -3(2) . . . . ?
N2B C9B C10B S1B -175.0(12) . . . . ?
C9B C10B C11B C12B 1.2(6) . . . . ?
S1B C10B C11B C12B -177.2(5) . . . . ?
C9B C10B C11B S2B 179.3(5) . . . . ?
S1B C10B C11B S2B 0.9(7) . . . . ?
C10B C11B C12B O4B 177.4(10) . . . . ?
S2B C11B C12B O4B -0.7(12) . . . . ?
C10B C11B C12B N2B -8.6(13) . . . . ?
S2B C11B C12B N2B 173.3(12) . . . . ?
N2B C13B C14B C15B -138.7(17) . . . . ?
C16B C13B C14B C15B -18.6(12) . . . . ?
C13B C14B C15B C16B 18.4(12) . . . . ?
N2B C13B C16B C15B 136.4(17) . . . . ?
C14B C13B C16B C15B 18.5(12) . . . . ?
C14B C15B C16B C13B -18.5(12) . . . . ?
O4B C12B N2B C9B -172.0(13) . . . . ?
C11B C12B N2B C9B 14(2) . . . . ?
O4B C12B N2B C13B -24(3) . . . . ?
C11B C12B N2B C13B 162.1(19) . . . . ?
O3B C9B N2B C12B 174.3(19) . . . . ?
C10B C9B N2B C12B -13(2) . . . . ?
O3B C9B N2B C13B 21(3) . . . . ?
C10B C9B N2B C13B -166.2(15) . . . . ?
C16B C13B N2B C12B -28(3) . . . . ?
C14B C13B N2B C12B 75(3) . . . . ?
C16B C13B N2B C9B 121.5(17) . . . . ?
C14B C13B N2B C9B -135.5(17) . . . . ?
C11B C10B S1B C3B 37.1(5) . . . . ?
C9B C10B S1B C3B -141.0(5) . . . . ?
C4B C3B S1B C10B -150.2(5) . . . . ?
C2B C3B S1B C10B -34.6(4) . . . . ?
C17B C3B S1B C10B 91.2(3) . . . . ?
C10B C11B S2B C2B -37.6(6) . . . . ?
C12B C11B S2B C2B 140.2(5) . . . . ?
C1B C2B S2B C11B 150.4(5) . . . . ?
C3B C2B S2B C11B 33.8(5) . . . . ?
C24B C2B S2B C11B -95.0(3) . . . . ?
C4B C3B C17B C18B 171.3(5) . . . . ?
C2B C3B C17B C18B 58.4(4) . . . . ?
S1B C3B C17B C18B -73.8(4) . . . . ?
C4B C3B C17B C30B 54.4(7) . . . . ?
C2B C3B C17B C30B -58.5(6) . . . . ?
S1B C3B C17B C30B 169.2(6) . . . . ?
C4B C3B C17B Br1B -67.5(5) . . . . ?
C2B C3B C17B Br1B 179.6(2) . . . . ?
S1B C3B C17B Br1B 47.4(3) . . . . ?
C30B C17B C18B C19B -135.4(13) . . . . ?
C3B C17B C18B C19B 111.8(13) . . . . ?
Br1B C17B C18B C19B -10.2(14) . . . . ?
C30B C17B C18B C23B 50.0(6) . . . . ?
C3B C17B C18B C23B -62.8(5) . . . . ?
Br1B C17B C18B C23B 175.2(4) . . . . ?
C23B C18B C19B C20B -1(2) . . . . ?
C17B C18B C19B C20B -175.2(13) . . . . ?
C18B C19B C20B C21B 0(3) . . . . ?
C19B C20B C21B C22B 1(3) . . . . ?
C20B C21B C22B C23B -1(2) . . . . ?
C21B C22B C23B C18B 0.1(17) . . . . ?
C21B C22B C23B C24B 173.7(12) . . . . ?
C19B C18B C23B C22B 0.9(15) . . . . ?
C17B C18B C23B C22B 176.1(8) . . . . ?
C19B C18B C23B C24B -173.4(11) . . . . ?
C17B C18B C23B C24B 1.8(6) . . . . ?
C22B C23B C24B C25B 133.6(9) . . . . ?
C18B C23B C24B C25B -52.5(7) . . . . ?
C22B C23B C24B C2B -114.0(8) . . . . ?
C18B C23B C24B C2B 60.0(5) . . . . ?
C1B C2B C24B C25B -57.1(8) . . . . ?
C3B C2B C24B C25B 56.3(6) . . . . ?
S2B C2B C24B C25B -169.0(5) . . . . ?
C1B C2B C24B C23B -172.6(6) . . . . ?
C3B C2B C24B C23B -59.2(4) . . . . ?
S2B C2B C24B C23B 75.5(4) . . . . ?
C23B C24B C25B C30B 51.8(10) . . . . ?
C2B C24B C25B C30B -60.4(10) . . . . ?
C23B C24B C25B C26B -136.4(13) . . . . ?
C2B C24B C25B C26B 111.4(13) . . . . ?
C30B C25B C26B C27B -4(2) . . . . ?
C24B C25B C26B C27B -175.3(11) . . . . ?
C25B C26B C27B C28B 4(2) . . . . ?
C26B C27B C28B C29B 0.1(18) . . . . ?
C27B C28B C29B C30B -4(2) . . . . ?
C26B C25B C30B C29B -1(2) . . . . ?
C24B C25B C30B C29B 171.4(13) . . . . ?
C26B C25B C30B C17B -172.0(12) . . . . ?
C24B C25B C30B C17B 0.0(13) . . . . ?
C28B C29B C30B C25B 5(2) . . . . ?
C28B C29B C30B C17B 175.1(10) . . . . ?
C18B C17B C30B C25B -51.9(10) . . . . ?
C3B C17B C30B C25B 61.2(10) . . . . ?
Br1B C17B C30B C25B -176.7(7) . . . . ?
C18B C17B C30B C29B 136.8(13) . . . . ?
C3B C17B C30B C29B -110.1(12) . . . . ?
Br1B C17B C30B C29B 12.1(14) . . . . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_D4Br_14h
_database_code_depnum_ccdc_archive 'CCDC 1503008'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.912(C30 H23 Br N2 O4 S2), 0.088(C16 H14 N2 O4 S2), 1.088(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5989(2)
_cell_length_b                   9.7109(3)
_cell_length_c                   11.6303(3)
_cell_angle_alpha                94.6670(10)
_cell_angle_beta                 111.698(2)
_cell_angle_gamma                91.4290(10)
_cell_volume                     897.77(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections done with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26009
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4337
_reflns_number_gt                3644
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+0.4202P] 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         4337
_refine_ls_number_parameters     496
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.047
_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
C1A C 0.487(4) 0.787(4) 0.423(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C2A C 0.504(4) 0.643(4) 0.466(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C3A C 0.357(4) 0.572(4) 0.413(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C4A C 0.234(4) 0.665(4) 0.332(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C5A C 0.251(5) 0.903(4) 0.298(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H5A H 0.3300 0.9839 0.3439 0.032 Uiso 0.044(2) 1 calc R U P A -1
C6A C 0.179(6) 0.918(4) 0.159(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H6A H 0.2488 0.9801 0.1312 0.032 Uiso 0.044(2) 1 calc R U P A -1
H6B H 0.1492 0.8284 0.1061 0.032 Uiso 0.044(2) 1 calc R U P A -1
C7A C 0.031(5) 0.985(4) 0.178(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H7A H -0.0789 0.9495 0.1155 0.032 Uiso 0.044(2) 1 calc R U P A -1
H7B H 0.0412 1.0878 0.1849 0.032 Uiso 0.044(2) 1 calc R U P A -1
C8A C 0.077(5) 0.925(4) 0.302(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H8A H 0.0781 0.9920 0.3715 0.032 Uiso 0.044(2) 1 calc R U P A -1
H8B H 0.0123 0.8379 0.2988 0.032 Uiso 0.044(2) 1 calc R U P A -1
N1A N 0.320(4) 0.774(4) 0.344(3) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
O1A O 0.603(5) 0.870(4) 0.457(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
O2A O 0.090(4) 0.637(4) 0.269(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C9A C 0.538(6) 0.228(5) 0.581(6) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C10A C 0.509(5) 0.369(4) 0.534(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C11A C 0.654(5) 0.444(4) 0.584(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C12A C 0.784(6) 0.359(5) 0.666(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C13A C 0.777(7) 0.107(5) 0.684(6) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H13A H 0.6938 0.0296 0.6361 0.032 Uiso 0.044(2) 1 calc R U P A -1
C14A C 0.853(8) 0.085(6) 0.822(7) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H14A H 0.7819 0.0247 0.8494 0.032 Uiso 0.044(2) 1 calc R U P A -1
H14B H 0.8922 0.1717 0.8777 0.032 Uiso 0.044(2) 1 calc R U P A -1
C15A C 0.992(8) 0.011(5) 0.794(7) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H15A H 0.9725 -0.0909 0.7790 0.032 Uiso 0.044(2) 1 calc R U P A -1
H15B H 1.1061 0.0380 0.8550 0.032 Uiso 0.044(2) 1 calc R U P A -1
C16A C 0.947(7) 0.083(5) 0.674(6) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
H16A H 1.0164 0.1690 0.6824 0.032 Uiso 0.044(2) 1 calc R U P A -1
H16B H 0.9406 0.0211 0.6000 0.032 Uiso 0.044(2) 1 calc R U P A -1
N2A N 0.706(6) 0.241(5) 0.654(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
O3A O 0.439(7) 0.133(5) 0.569(8) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
O4A O 0.933(6) 0.383(5) 0.715(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
S1A S 0.314(5) 0.403(4) 0.433(5) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
S2A S 0.701(5) 0.613(4) 0.566(4) 0.027(6) Uiso 0.044(2) 1 d G U P A -1
C17A C 0.4005(5) 0.4124(4) 0.1459(3) 0.0330(8) Uani 0.544(2) 1 d . . P B -1
C18A C 0.5442(7) 0.3606(7) 0.2290(5) 0.0329(13) Uani 0.544(2) 1 d D . P B -1
C19A C 0.5466(11) 0.2261(9) 0.2692(18) 0.039(4) Uani 0.544(2) 1 d D . P B -1
H19A H 0.4461 0.1690 0.2433 0.047 Uiso 0.544(2) 1 calc R U P B -1
C20A C 0.6951(16) 0.1791(9) 0.3455(16) 0.053(4) Uani 0.544(2) 1 d D . P B -1
H20A H 0.6970 0.0884 0.3708 0.063 Uiso 0.544(2) 1 calc R U P B -1
C21A C 0.8444(12) 0.2633(12) 0.387(2) 0.054(4) Uani 0.544(2) 1 d D . P B -1
H21A H 0.9462 0.2288 0.4393 0.065 Uiso 0.544(2) 1 calc R U P B -1
C22A C 0.8440(8) 0.3944(11) 0.3522(11) 0.037(3) Uani 0.544(2) 1 d D . P B -1
H22A H 0.9456 0.4503 0.3793 0.045 Uiso 0.544(2) 1 calc R U P B -1
C23A C 0.6938(6) 0.4463(5) 0.2767(5) 0.0310(11) Uani 0.544(2) 1 d D . P B -1
C24A C 0.6934(5) 0.5809(4) 0.2426(4) 0.0341(8) Uani 0.544(2) 1 d . . P B -1
H24A H 0.7933 0.6391 0.2775 0.041 Uiso 0.544(2) 1 calc R U P B -1
C25A C 0.5508(13) 0.6314(12) 0.1592(6) 0.0320(16) Uani 0.544(2) 1 d . . P B -1
C26A C 0.552(2) 0.7688(16) 0.1208(15) 0.048(3) Uani 0.544(2) 1 d . . P B -1
H26A H 0.6515 0.8273 0.1554 0.058 Uiso 0.544(2) 1 calc R U P B -1
C27A C 0.4145(10) 0.8152(8) 0.0371(8) 0.0553(18) Uani 0.544(2) 1 d . . P B -1
H27A H 0.4153 0.9077 0.0162 0.066 Uiso 0.544(2) 1 calc R U P B -1
C28A C 0.2680(11) 0.7263(10) -0.0202(8) 0.0539(19) Uani 0.544(2) 1 d . . P B -1
H28A H 0.1752 0.7582 -0.0848 0.065 Uiso 0.544(2) 1 calc R U P B -1
C29A C 0.255(3) 0.597(2) 0.014(2) 0.045(4) Uani 0.544(2) 1 d . . P B -1
H29A H 0.1521 0.5426 -0.0232 0.054 Uiso 0.544(2) 1 calc R U P B -1
C30A C 0.3968(14) 0.5408(12) 0.1057(8) 0.0279(15) Uani 0.544(2) 1 d . . P B -1
Br1A Br 0.19876(6) 0.29823(7) 0.07993(9) 0.0532(2) Uani 0.544(2) 1 d . . P B -1
C1B C 0.5000(16) 0.7690(16) 0.3993(13) 0.026(2) Uani 0.456(2) 1 d . . P A -2
C2B C 0.5500(5) 0.6212(4) 0.4055(4) 0.0244(8) Uani 0.456(2) 1 d . . P A -2
C3B C 0.3807(5) 0.5343(4) 0.3464(4) 0.0235(8) Uani 0.456(2) 1 d . . P A -2
C4B C 0.2476(13) 0.6419(11) 0.3109(9) 0.0250(15) Uani 0.456(2) 1 d . . P A -2
C5B C 0.2229(19) 0.9015(17) 0.3133(15) 0.031(2) Uani 0.456(2) 1 d D U P A -2
H5B H 0.3034 0.9844 0.3360 0.037 Uiso 0.456(2) 1 calc R U P A -2
C6B C 0.1017(16) 0.9104(15) 0.1778(13) 0.042(2) Uani 0.456(2) 1 d D U P A -2
H6C H 0.1532 0.9544 0.1256 0.050 Uiso 0.456(2) 1 calc R U P A -2
H6D H 0.0399 0.8217 0.1357 0.050 Uiso 0.456(2) 1 calc R U P A -2
C7B C 0.001(2) 1.008(2) 0.2311(14) 0.040(2) Uani 0.456(2) 1 d D U P A -2
H7C H 0.0352 1.1075 0.2368 0.048 Uiso 0.456(2) 1 calc R U P A -2
H7D H -0.1218 0.9915 0.1901 0.048 Uiso 0.456(2) 1 calc R U P A -2
C8B C 0.078(2) 0.942(2) 0.3544(13) 0.033(2) Uani 0.456(2) 1 d D U P A -2
H8C H 0.0094 0.8628 0.3620 0.040 Uiso 0.456(2) 1 calc R U P A -2
H8D H 0.1121 1.0097 0.4293 0.040 Uiso 0.456(2) 1 calc R U P A -2
N1B N 0.324(2) 0.7816(14) 0.3444(18) 0.031(3) Uani 0.456(2) 1 d . . P A -2
O1B O 0.599(3) 0.876(3) 0.435(2) 0.032(3) Uani 0.456(2) 1 d . . P A -2
O2B O 0.1034(17) 0.6147(18) 0.2650(17) 0.038(2) Uani 0.456(2) 1 d . . P A -2
C9B C 0.5272(19) 0.2239(17) 0.5795(13) 0.026(2) Uani 0.456(2) 1 d . U P A -2
C10B C 0.5013(6) 0.3695(4) 0.5395(5) 0.0248(12) Uani 0.456(2) 1 d . . P A -2
C11B C 0.6484(6) 0.4441(5) 0.5895(5) 0.0241(12) Uani 0.456(2) 1 d . . P A -2
C12B C 0.7801(15) 0.3517(11) 0.6609(10) 0.0292(18) Uani 0.456(2) 1 d . U P A -2
C13B C 0.758(2) 0.0932(19) 0.6947(16) 0.036(3) Uani 0.456(2) 1 d D U P A -2
H13B H 0.6678 0.0175 0.6587 0.043 Uiso 0.456(2) 1 calc R U P A -2
C14B C 0.8614(17) 0.0786(14) 0.8320(13) 0.033(2) Uani 0.456(2) 1 d D U P A -2
H14C H 0.9107 0.1676 0.8818 0.040 Uiso 0.456(2) 1 calc R U P A -2
H14D H 0.8021 0.0241 0.8733 0.040 Uiso 0.456(2) 1 calc R U P A -2
C15B C 0.984(2) -0.003(2) 0.7903(16) 0.039(3) Uani 0.456(2) 1 d D U P A -2
H15C H 0.9632 -0.1047 0.7837 0.047 Uiso 0.456(2) 1 calc R U P A -2
H15D H 1.1030 0.0250 0.8390 0.047 Uiso 0.456(2) 1 calc R U P A -2
C16B C 0.912(3) 0.060(3) 0.6651(15) 0.039(3) Uani 0.456(2) 1 d D U P A -2
H16C H 0.9777 0.1422 0.6599 0.047 Uiso 0.456(2) 1 calc R U P A -2
H16D H 0.8879 -0.0085 0.5918 0.047 Uiso 0.456(2) 1 calc R U P A -2
N2B N 0.693(2) 0.2318(17) 0.6545(19) 0.035(3) Uani 0.456(2) 1 d . U P A -2
O3B O 0.426(3) 0.135(3) 0.554(3) 0.034(3) Uani 0.456(2) 1 d . . P A -2
O4B O 0.9308(16) 0.3812(19) 0.7193(17) 0.039(2) Uani 0.456(2) 1 d . . P A -2
S1B S 0.3119(6) 0.4233(4) 0.4426(5) 0.0296(7) Uani 0.456(2) 1 d . . P A -2
S2B S 0.6856(7) 0.6141(4) 0.5710(6) 0.0261(8) Uani 0.456(2) 1 d . . P A -2
C17B C 0.3817(5) 0.4455(4) 0.2244(4) 0.0258(8) Uani 0.456(2) 1 d . . P A -2
C18B C 0.5344(7) 0.3591(7) 0.2689(6) 0.0270(14) Uani 0.456(2) 1 d D . P A -2
C19B C 0.5422(15) 0.2135(10) 0.273(2) 0.041(5) Uani 0.456(2) 1 d D . P A -2
H19B H 0.4423 0.1552 0.2391 0.049 Uiso 0.456(2) 1 calc R U P A -2
C20B C 0.6942(15) 0.1572(10) 0.3263(19) 0.036(2) Uani 0.456(2) 1 d D . P A -2
H20B H 0.6988 0.0599 0.3293 0.043 Uiso 0.456(2) 1 calc R U P A -2
C21B C 0.8431(14) 0.2420(13) 0.376(2) 0.040(3) Uani 0.456(2) 1 d D . P A -2
H21B H 0.9477 0.2013 0.4108 0.048 Uiso 0.456(2) 1 calc R U P A -2
C22B C 0.8384(8) 0.3825(11) 0.3760(13) 0.028(2) Uani 0.456(2) 1 d D . P A -2
H22B H 0.9393 0.4393 0.4123 0.034 Uiso 0.456(2) 1 calc R U P A -2
C23B C 0.6852(7) 0.4428(6) 0.3221(5) 0.0275(12) Uani 0.456(2) 1 d D . P A -2
C24B C 0.6601(5) 0.5958(4) 0.3243(4) 0.0270(8) Uani 0.456(2) 1 d . . P A -2
H24B H 0.7691 0.6521 0.3599 0.032 Uiso 0.456(2) 1 calc R U P A -2
C25B C 0.5550(16) 0.6324(12) 0.1980(7) 0.0281(17) Uani 0.456(2) 1 d . . P A -2
C26B C 0.586(3) 0.7442(16) 0.1424(16) 0.043(3) Uani 0.456(2) 1 d . . P A -2
H26B H 0.6858 0.8011 0.1824 0.052 Uiso 0.456(2) 1 calc R U P A -2
C27B C 0.4708(14) 0.7748(8) 0.0283(7) 0.0509(19) Uani 0.456(2) 1 d . . P A -2
H27B H 0.4942 0.8500 -0.0113 0.061 Uiso 0.456(2) 1 calc R U P A -2
C28B C 0.3223(14) 0.6944(11) -0.0269(8) 0.053(2) Uani 0.456(2) 1 d . . P A -2
H28B H 0.2430 0.7158 -0.1044 0.064 Uiso 0.456(2) 1 calc R U P A -2
C29B C 0.288(3) 0.5841(18) 0.029(2) 0.035(4) Uani 0.456(2) 1 d . . P A -2
H29B H 0.1861 0.5285 -0.0100 0.042 Uiso 0.456(2) 1 calc R U P A -2
C30B C 0.4035(19) 0.5565(14) 0.1410(9) 0.0284(19) Uani 0.456(2) 1 d . . P A -2
Br1B Br 0.17782(7) 0.32979(6) 0.14011(8) 0.0375(2) Uani 0.456(2) 1 d . . 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
C1A O1A 1.1943 . ?
C1A N1A 1.3779 . ?
C1A C2A 1.5083 . ?
C2A C3A 1.3308 . ?
C2A S2A 1.7147 . ?
C3A C4A 1.5015 . ?
C3A S1A 1.7262 . ?
C4A O2A 1.1930 . ?
C4A N1A 1.2441 . ?
C5A N1A 1.4614 . ?
C5A C6A 1.5267 . ?
C5A C8A 1.5267 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5241 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5288 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.2031 . ?
C9A N2A 1.3755 . ?
C9A C10A 1.5087 . ?
C10A C11A 1.3320 . ?
C10A S1A 1.7151 . ?
C11A C12A 1.5007 . ?
C11A S2A 1.7270 . ?
C12A O4A 1.1963 . ?
C12A N2A 1.2869 . ?
C13A N2A 1.4615 . ?
C13A C16A 1.5268 . ?
C13A C14A 1.5289 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5321 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5329 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.363(13) . ?
C17A C18A 1.393(7) . ?
C17A Br1A 1.900(4) . ?
C18A C23A 1.414(5) . ?
C18A C19A 1.421(7) . ?
C19A C20A 1.372(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.405(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.366(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.400(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(7) . ?
C24A C25A 1.384(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.442(17) . ?
C25A C30A 1.469(16) . ?
C26A C27A 1.339(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.417(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.36(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.44(3) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.26(3) . ?
C1B N1B 1.42(2) . ?
C1B C2B 1.508(15) . ?
C2B C3B 1.552(6) . ?
C2B C24B 1.576(6) . ?
C2B S2B 1.854(7) . ?
C3B C4B 1.534(11) . ?
C3B C17B 1.602(6) . ?
C3B S1B 1.848(7) . ?
C4B O2B 1.17(2) . ?
C4B N1B 1.450(15) . ?
C5B N1B 1.46(2) . ?
C5B C8B 1.541(7) . ?
C5B C6B 1.546(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.540(8) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.539(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.15(3) . ?
C9B N2B 1.36(2) . ?
C9B C10B 1.521(17) . ?
C10B C11B 1.343(6) . ?
C10B S1B 1.726(6) . ?
C11B C12B 1.502(12) . ?
C11B S2B 1.719(6) . ?
C12B O4B 1.23(2) . ?
C12B N2B 1.351(19) . ?
C13B N2B 1.51(2) . ?
C13B C16B 1.519(9) . ?
C13B C14B 1.534(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.525(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.539(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.522(8) . ?
C17B C30B 1.559(15) . ?
C17B Br1B 1.937(4) . ?
C18B C23B 1.413(5) . ?
C18B C19B 1.422(7) . ?
C19B C20B 1.372(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.405(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.366(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.400(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.506(7) . ?
C24B C25B 1.490(10) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.38(2) . ?
C25B C30B 1.383(19) . ?
C26B C27B 1.391(16) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(15) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.38(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.37(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139.2 . . ?
O1A C1A C2A 121.6 . . ?
N1A C1A C2A 99.2 . . ?
C3A C2A C1A 108.8 . . ?
C3A C2A S2A 136.6 . . ?
C1A C2A S2A 114.6 . . ?
C2A C3A C4A 108.0 . . ?
C2A C3A S1A 126.2 . . ?
C4A C3A S1A 125.8 . . ?
O2A C4A N1A 129.4 . . ?
O2A C4A C3A 127.3 . . ?
N1A C4A C3A 103.3 . . ?
N1A C5A C6A 120.3 . . ?
N1A C5A C8A 113.8 . . ?
C6A C5A C8A 89.7 . . ?
N1A C5A H5A 110.5 . . ?
C6A C5A H5A 110.5 . . ?
C8A C5A H5A 110.5 . . ?
C7A C6A C5A 87.5 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6B 114.1 . . ?
C5A C6A H6B 114.1 . . ?
H6A C6A H6B 111.2 . . ?
C6A C7A C8A 89.7 . . ?
C6A C7A H7A 113.7 . . ?
C8A C7A H7A 113.7 . . ?
C6A C7A H7B 113.7 . . ?
C8A C7A H7B 113.7 . . ?
H7A C7A H7B 110.9 . . ?
C5A C8A C7A 87.4 . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C4A N1A C1A 120.7 . . ?
C4A N1A C5A 123.7 . . ?
C1A N1A C5A 114.5 . . ?
O3A C9A N2A 128.0 . . ?
O3A C9A C10A 130.0 . . ?
N2A C9A C10A 101.7 . . ?
C11A C10A C9A 107.7 . . ?
C11A C10A S1A 132.8 . . ?
C9A C10A S1A 119.5 . . ?
C10A C11A C12A 109.1 . . ?
C10A C11A S2A 129.8 . . ?
C12A C11A S2A 121.2 . . ?
O4A C12A N2A 126.3 . . ?
O4A C12A C11A 129.0 . . ?
N2A C12A C11A 103.6 . . ?
N2A C13A C16A 118.1 . . ?
N2A C13A C14A 115.9 . . ?
C16A C13A C14A 89.6 . . ?
N2A C13A H13A 110.5 . . ?
C16A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
C13A C14A C15A 87.1 . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.2 . . ?
C14A C15A H15A 113.8 . . ?
C16A C15A H15A 113.8 . . ?
C14A C15A H15B 113.8 . . ?
C16A C15A H15B 113.8 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 87.1 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117.9 . . ?
C12A N2A C13A 127.7 . . ?
C9A N2A C13A 112.7 . . ?
C10A S1A C3A 98.7 . . ?
C2A S2A C11A 96.0 . . ?
C30A C17A C18A 123.6(6) . . ?
C30A C17A Br1A 117.3(5) . . ?
C18A C17A Br1A 119.1(3) . . ?
C17A C18A C23A 118.5(5) . . ?
C17A C18A C19A 122.9(5) . . ?
C23A C18A C19A 118.5(4) . . ?
C20A C19A C18A 119.6(5) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C19A C20A C21A 121.0(6) . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A H20A 119.5 . . ?
C22A C21A C20A 120.4(6) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C23A 120.0(5) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 119.9(5) . . ?
C24A C23A C18A 119.7(4) . . ?
C22A C23A C18A 120.3(4) . . ?
C25A C24A C23A 121.5(6) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 121.5(10) . . ?
C24A C25A C30A 118.9(9) . . ?
C26A C25A C30A 119.6(11) . . ?
C27A C26A C25A 121.0(14) . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A H26A 119.5 . . ?
C26A C27A C28A 120.0(9) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 122.4(11) . . ?
C29A C28A H28A 118.8 . . ?
C27A C28A H28A 118.8 . . ?
C28A C29A C30A 120.5(15) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C17A C30A C29A 126.0(11) . . ?
C17A C30A C25A 117.7(9) . . ?
C29A C30A C25A 116.3(12) . . ?
O1B C1B N1B 120.3(17) . . ?
O1B C1B C2B 126.0(16) . . ?
N1B C1B C2B 113.7(11) . . ?
C1B C2B C3B 104.0(6) . . ?
C1B C2B C24B 108.3(5) . . ?
C3B C2B C24B 110.5(3) . . ?
C1B C2B S2B 103.9(6) . . ?
C3B C2B S2B 120.9(3) . . ?
C24B C2B S2B 108.4(4) . . ?
C4B C3B C2B 104.6(5) . . ?
C4B C3B C17B 110.4(5) . . ?
C2B C3B C17B 107.6(3) . . ?
C4B C3B S1B 103.7(4) . . ?
C2B C3B S1B 119.7(3) . . ?
C17B C3B S1B 110.5(3) . . ?
O2B C4B N1B 124.3(13) . . ?
O2B C4B C3B 124.4(11) . . ?
N1B C4B C3B 111.3(10) . . ?
N1B C5B C8B 127.6(15) . . ?
N1B C5B C6B 119.6(14) . . ?
C8B C5B C6B 87.6(4) . . ?
N1B C5B H5B 106.6 . . ?
C8B C5B H5B 106.6 . . ?
C6B C5B H5B 106.6 . . ?
C7B C6B C5B 87.2(4) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C8B C7B C6B 87.9(4) . . ?
C8B C7B H7C 114.0 . . ?
C6B C7B H7C 114.0 . . ?
C8B C7B H7D 114.0 . . ?
C6B C7B H7D 114.0 . . ?
H7C C7B H7D 111.2 . . ?
C7B C8B C5B 87.4(4) . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8D 114.1 . . ?
C5B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 106.5(12) . . ?
C1B N1B C5B 132.1(13) . . ?
C4B N1B C5B 121.3(15) . . ?
O3B C9B N2B 131(2) . . ?
O3B C9B C10B 126.2(19) . . ?
N2B C9B C10B 102.4(12) . . ?
C11B C10B C9B 108.8(7) . . ?
C11B C10B S1B 127.3(3) . . ?
C9B C10B S1B 123.9(7) . . ?
C10B C11B C12B 108.3(5) . . ?
C10B C11B S2B 126.8(4) . . ?
C12B C11B S2B 124.8(5) . . ?
O4B C12B N2B 127.9(13) . . ?
O4B C12B C11B 128.1(11) . . ?
N2B C12B C11B 103.8(10) . . ?
N2B C13B C16B 112.7(16) . . ?
N2B C13B C14B 120.1(14) . . ?
C16B C13B C14B 88.7(5) . . ?
N2B C13B H13B 111.2 . . ?
C16B C13B H13B 111.2 . . ?
C14B C13B H13B 111.2 . . ?
C15B C14B C13B 88.3(4) . . ?
C15B C14B H14C 113.9 . . ?
C13B C14B H14C 113.9 . . ?
C15B C14B H14D 113.9 . . ?
C13B C14B H14D 113.9 . . ?
H14C C14B H14D 111.1 . . ?
C14B C15B C16B 88.3(4) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 88.3(5) . . ?
C13B C16B H16C 113.9 . . ?
C15B C16B H16C 113.9 . . ?
C13B C16B H16D 113.9 . . ?
C15B C16B H16D 113.9 . . ?
H16C C16B H16D 111.1 . . ?
C12B N2B C9B 116.3(14) . . ?
C12B N2B C13B 128.9(16) . . ?
C9B N2B C13B 113.3(15) . . ?
C10B S1B C3B 101.1(3) . . ?
C11B S2B C2B 100.8(3) . . ?
C18B C17B C30B 111.4(6) . . ?
C18B C17B C3B 105.6(4) . . ?
C30B C17B C3B 104.2(4) . . ?
C18B C17B Br1B 111.4(3) . . ?
C30B C17B Br1B 111.4(5) . . ?
C3B C17B Br1B 112.6(3) . . ?
C23B C18B C19B 118.5(4) . . ?
C23B C18B C17B 111.9(5) . . ?
C19B C18B C17B 129.4(6) . . ?
C20B C19B C18B 119.9(6) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.7(6) . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B H20B 119.6 . . ?
C22B C21B C20B 120.4(6) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 120.1(5) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C18B 120.3(4) . . ?
C22B C23B C24B 125.6(5) . . ?
C18B C23B C24B 113.8(5) . . ?
C25B C24B C23B 110.6(5) . . ?
C25B C24B C2B 105.5(5) . . ?
C23B C24B C2B 104.7(4) . . ?
C25B C24B H24B 111.9 . . ?
C23B C24B H24B 111.9 . . ?
C2B C24B H24B 111.9 . . ?
C26B C25B C30B 118.3(12) . . ?
C26B C25B C24B 125.7(11) . . ?
C30B C25B C24B 115.5(9) . . ?
C25B C26B C27B 120.6(16) . . ?
C25B C26B H26B 119.7 . . ?
C27B C26B H26B 119.7 . . ?
C28B C27B C26B 119.3(11) . . ?
C28B C27B H27B 120.4 . . ?
C26B C27B H27B 120.4 . . ?
C29B C28B C27B 121.0(12) . . ?
C29B C28B H28B 119.5 . . ?
C27B C28B H28B 119.5 . . ?
C30B C29B C28B 118.3(14) . . ?
C30B C29B H29B 120.9 . . ?
C28B C29B H29B 120.9 . . ?
C29B C30B C25B 122.5(14) . . ?
C29B C30B C17B 126.3(13) . . ?
C25B C30B C17B 111.1(9) . . ?

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
O1A C1A C2A C3A -179.3 . . . . ?
N1A C1A C2A C3A -1.3 . . . . ?
O1A C1A C2A S2A 0.7 . . . . ?
N1A C1A C2A S2A 178.8 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
S2A C2A C3A C4A 180.0 . . . . ?
C1A C2A C3A S1A 180.0 . . . . ?
S2A C2A C3A S1A 0.0 . . . . ?
C2A C3A C4A O2A 178.9 . . . . ?
S1A C3A C4A O2A -1.1 . . . . ?
C2A C3A C4A N1A 1.4 . . . . ?
S1A C3A C4A N1A -178.6 . . . . ?
N1A C5A C6A C7A 135.6 . . . . ?
C8A C5A C6A C7A 17.9 . . . . ?
C5A C6A C7A C8A -17.9 . . . . ?
N1A C5A C8A C7A -141.2 . . . . ?
C6A C5A C8A C7A -17.9 . . . . ?
C6A C7A C8A C5A 17.9 . . . . ?
O2A C4A N1A C1A -179.9 . . . . ?
C3A C4A N1A C1A -2.6 . . . . ?
O2A C4A N1A C5A 12.2 . . . . ?
C3A C4A N1A C5A -170.4 . . . . ?
O1A C1A N1A C4A 180.0 . . . . ?
C2A C1A N1A C4A 2.5 . . . . ?
O1A C1A N1A C5A -11.1 . . . . ?
C2A C1A N1A C5A 171.4 . . . . ?
C6A C5A N1A C4A -71.4 . . . . ?
C8A C5A N1A C4A 33.2 . . . . ?
C6A C5A N1A C1A 120.1 . . . . ?
C8A C5A N1A C1A -135.4 . . . . ?
O3A C9A C10A C11A 172.4 . . . . ?
N2A C9A C10A C11A -1.4 . . . . ?
O3A C9A C10A S1A -9 . . . . ?
N2A C9A C10A S1A 178.5 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
S1A C10A C11A C12A -179.9 . . . . ?
C9A C10A C11A S2A -180.0 . . . . ?
S1A C10A C11A S2A 0.1 . . . . ?
C10A C11A C12A O4A 169.9 . . . . ?
S2A C11A C12A O4A -10.1 . . . . ?
C10A C11A C12A N2A 1.5 . . . . ?
S2A C11A C12A N2A -178.5 . . . . ?
N2A C13A C14A C15A -141.2 . . . . ?
C16A C13A C14A C15A -19.8 . . . . ?
C13A C14A C15A C16A 19.8 . . . . ?
N2A C13A C16A C15A 139.3 . . . . ?
C14A C13A C16A C15A 19.83(5) . . . . ?
C14A C15A C16A C13A -19.8 . . . . ?
O4A C12A N2A C9A -171.6 . . . . ?
C11A C12A N2A C9A -2.7 . . . . ?
O4A C12A N2A C13A -7.6 . . . . ?
C11A C12A N2A C13A 161.3 . . . . ?
O3A C9A N2A C12A -171.3 . . . . ?
C10A C9A N2A C12A 2.7 . . . . ?
O3A C9A N2A C13A 22.4 . . . . ?
C10A C9A N2A C13A -163.6 . . . . ?
C16A C13A N2A C12A -29.0 . . . . ?
C14A C13A N2A C12A 75.5 . . . . ?
C16A C13A N2A C9A 135.6 . . . . ?
C14A C13A N2A C9A -119.9 . . . . ?
C11A C10A S1A C3A 0.0 . . . . ?
C9A C10A S1A C3A 180.0 . . . . ?
C2A C3A S1A C10A 0.0 . . . . ?
C4A C3A S1A C10A -180.0 . . . . ?
C3A C2A S2A C11A 0.0 . . . . ?
C1A C2A S2A C11A 180.0 . . . . ?
C10A C11A S2A C2A 0.0 . . . . ?
C12A C11A S2A C2A 180.0 . . . . ?
C30A C17A C18A C23A 1.4(8) . . . . ?
Br1A C17A C18A C23A 179.5(4) . . . . ?
C30A C17A C18A C19A -179.3(12) . . . . ?
Br1A C17A C18A C19A -1.3(13) . . . . ?
C17A C18A C19A C20A 176.2(14) . . . . ?
C23A C18A C19A C20A -5(2) . . . . ?
C18A C19A C20A C21A 1(3) . . . . ?
C19A C20A C21A C22A 0(3) . . . . ?
C20A C21A C22A C23A 1(3) . . . . ?
C21A C22A C23A C24A 179.2(14) . . . . ?
C21A C22A C23A C18A -4.3(18) . . . . ?
C17A C18A C23A C24A 1.8(8) . . . . ?
C19A C18A C23A C24A -177.5(11) . . . . ?
C17A C18A C23A C22A -174.7(8) . . . . ?
C19A C18A C23A C22A 6.0(14) . . . . ?
C22A C23A C24A C25A 174.1(8) . . . . ?
C18A C23A C24A C25A -2.4(8) . . . . ?
C23A C24A C25A C26A -177.9(10) . . . . ?
C23A C24A C25A C30A 0.1(9) . . . . ?
C24A C25A C26A C27A 178.0(10) . . . . ?
C30A C25A C26A C27A 0.0(19) . . . . ?
C25A C26A C27A C28A -3.5(19) . . . . ?
C26A C27A C28A C29A 5.7(18) . . . . ?
C27A C28A C29A C30A -4(3) . . . . ?
C18A C17A C30A C29A 175.7(13) . . . . ?
Br1A C17A C30A C29A -2.5(14) . . . . ?
C18A C17A C30A C25A -3.8(9) . . . . ?
Br1A C17A C30A C25A 178.1(5) . . . . ?
C28A C29A C30A C17A -178.9(12) . . . . ?
C28A C29A C30A C25A 1(2) . . . . ?
C24A C25A C30A C17A 3.0(10) . . . . ?
C26A C25A C30A C17A -179.1(10) . . . . ?
C24A C25A C30A C29A -176.5(12) . . . . ?
C26A C25A C30A C29A 1.5(16) . . . . ?
O1B C1B C2B C3B -178.7(15) . . . . ?
N1B C1B C2B C3B 0.0(13) . . . . ?
O1B C1B C2B C24B -61.2(16) . . . . ?
N1B C1B C2B C24B 117.6(11) . . . . ?
O1B C1B C2B S2B 53.9(16) . . . . ?
N1B C1B C2B S2B -127.4(12) . . . . ?
C1B C2B C3B C4B 0.2(7) . . . . ?
C24B C2B C3B C4B -115.8(4) . . . . ?
S2B C2B C3B C4B 116.2(5) . . . . ?
C1B C2B C3B C17B 117.6(5) . . . . ?
C24B C2B C3B C17B 1.6(4) . . . . ?
S2B C2B C3B C17B -126.4(4) . . . . ?
C1B C2B C3B S1B -115.3(5) . . . . ?
C24B C2B C3B S1B 128.7(4) . . . . ?
S2B C2B C3B S1B 0.7(5) . . . . ?
C2B C3B C4B O2B -179.0(11) . . . . ?
C17B C3B C4B O2B 65.5(12) . . . . ?
S1B C3B C4B O2B -52.9(12) . . . . ?
C2B C3B C4B N1B -0.3(11) . . . . ?
C17B C3B C4B N1B -115.8(10) . . . . ?
S1B C3B C4B N1B 125.8(10) . . . . ?
N1B C5B C6B C7B 156.1(16) . . . . ?
C8B C5B C6B C7B 23.4(10) . . . . ?
C5B C6B C7B C8B -23.4(10) . . . . ?
C6B C7B C8B C5B 23.5(10) . . . . ?
N1B C5B C8B C7B -149.7(17) . . . . ?
C6B C5B C8B C7B -23.4(10) . . . . ?
O1B C1B N1B C4B 178.6(15) . . . . ?
C2B C1B N1B C4B -0.2(17) . . . . ?
O1B C1B N1B C5B 3(3) . . . . ?
C2B C1B N1B C5B -175.7(18) . . . . ?
O2B C4B N1B C1B 179.0(13) . . . . ?
C3B C4B N1B C1B 0.3(16) . . . . ?
O2B C4B N1B C5B -5(2) . . . . ?
C3B C4B N1B C5B 176.4(14) . . . . ?
C8B C5B N1B C1B -125(2) . . . . ?
C6B C5B N1B C1B 122.6(19) . . . . ?
C8B C5B N1B C4B 60(2) . . . . ?
C6B C5B N1B C4B -52(2) . . . . ?
O3B C9B C10B C11B 179.1(17) . . . . ?
N2B C9B C10B C11B 1.8(12) . . . . ?
O3B C9B C10B S1B -2.3(19) . . . . ?
N2B C9B C10B S1B -179.6(11) . . . . ?
C9B C10B C11B C12B 2.0(6) . . . . ?
S1B C10B C11B C12B -176.6(5) . . . . ?
C9B C10B C11B S2B 179.4(5) . . . . ?
S1B C10B C11B S2B 0.8(7) . . . . ?
C10B C11B C12B O4B 179.6(10) . . . . ?
S2B C11B C12B O4B 2.2(12) . . . . ?
C10B C11B C12B N2B -5.1(12) . . . . ?
S2B C11B C12B N2B 177.5(11) . . . . ?
N2B C13B C14B C15B -134.8(17) . . . . ?
C16B C13B C14B C15B -19.2(11) . . . . ?
C13B C14B C15B C16B 19.0(11) . . . . ?
N2B C13B C16B C15B 141.3(16) . . . . ?
C14B C13B C16B C15B 19.1(11) . . . . ?
C14B C15B C16B C13B -19.2(11) . . . . ?
O4B C12B N2B C9B -177.9(13) . . . . ?
C11B C12B N2B C9B 7(2) . . . . ?
O4B C12B N2B C13B -13(3) . . . . ?
C11B C12B N2B C13B 171.5(19) . . . . ?
O3B C9B N2B C12B 177(2) . . . . ?
C10B C9B N2B C12B -6(2) . . . . ?
O3B C9B N2B C13B 10(3) . . . . ?
C10B C9B N2B C13B -172.6(14) . . . . ?
C16B C13B N2B C12B -39(3) . . . . ?
C14B C13B N2B C12B 63(3) . . . . ?
C16B C13B N2B C9B 125.9(17) . . . . ?
C14B C13B N2B C9B -131.8(16) . . . . ?
C11B C10B S1B C3B 37.6(6) . . . . ?
C9B C10B S1B C3B -140.8(5) . . . . ?
C4B C3B S1B C10B -150.7(5) . . . . ?
C2B C3B S1B C10B -34.8(4) . . . . ?
C17B C3B S1B C10B 91.0(3) . . . . ?
C10B C11B S2B C2B -38.0(6) . . . . ?
C12B C11B S2B C2B 139.0(5) . . . . ?
C1B C2B S2B C11B 150.2(5) . . . . ?
C3B C2B S2B C11B 34.2(5) . . . . ?
C24B C2B S2B C11B -94.8(4) . . . . ?
C4B C3B C17B C18B 171.5(5) . . . . ?
C2B C3B C17B C18B 57.9(4) . . . . ?
S1B C3B C17B C18B -74.4(4) . . . . ?
C4B C3B C17B C30B 54.0(7) . . . . ?
C2B C3B C17B C30B -59.6(7) . . . . ?
S1B C3B C17B C30B 168.1(6) . . . . ?
C4B C3B C17B Br1B -66.8(5) . . . . ?
C2B C3B C17B Br1B 179.6(2) . . . . ?
S1B C3B C17B Br1B 47.3(4) . . . . ?
C30B C17B C18B C23B 50.5(7) . . . . ?
C3B C17B C18B C23B -62.0(5) . . . . ?
Br1B C17B C18B C23B 175.5(4) . . . . ?
C30B C17B C18B C19B -135.4(14) . . . . ?
C3B C17B C18B C19B 112.1(14) . . . . ?
Br1B C17B C18B C19B -10.4(15) . . . . ?
C23B C18B C19B C20B -1(3) . . . . ?
C17B C18B C19B C20B -174.8(15) . . . . ?
C18B C19B C20B C21B 0(3) . . . . ?
C19B C20B C21B C22B 2(4) . . . . ?
C20B C21B C22B C23B -2(3) . . . . ?
C21B C22B C23B C18B 1(2) . . . . ?
C21B C22B C23B C24B 174.7(15) . . . . ?
C19B C18B C23B C22B 0.9(16) . . . . ?
C17B C18B C23B C22B 175.7(8) . . . . ?
C19B C18B C23B C24B -173.9(12) . . . . ?
C17B C18B C23B C24B 0.9(7) . . . . ?
C22B C23B C24B C25B 132.9(10) . . . . ?
C18B C23B C24B C25B -52.6(7) . . . . ?
C22B C23B C24B C2B -114.0(9) . . . . ?
C18B C23B C24B C2B 60.5(5) . . . . ?
C1B C2B C24B C25B -56.2(8) . . . . ?
C3B C2B C24B C25B 57.1(6) . . . . ?
S2B C2B C24B C25B -168.3(5) . . . . ?
C1B C2B C24B C23B -172.9(7) . . . . ?
C3B C2B C24B C23B -59.6(4) . . . . ?
S2B C2B C24B C23B 75.0(4) . . . . ?
C23B C24B C25B C26B -136.0(13) . . . . ?
C2B C24B C25B C26B 111.3(14) . . . . ?
C23B C24B C25B C30B 53.0(10) . . . . ?
C2B C24B C25B C30B -59.6(10) . . . . ?
C30B C25B C26B C27B -4(2) . . . . ?
C24B C25B C26B C27B -174.4(11) . . . . ?
C25B C26B C27B C28B 2(2) . . . . ?
C26B C27B C28B C29B -0.8(19) . . . . ?
C27B C28B C29B C30B 1(2) . . . . ?
C28B C29B C30B C25B -2(3) . . . . ?
C28B C29B C30B C17B 174.1(11) . . . . ?
C26B C25B C30B C29B 4(2) . . . . ?
C24B C25B C30B C29B 175.3(14) . . . . ?
C26B C25B C30B C17B -173.1(11) . . . . ?
C24B C25B C30B C17B -1.5(12) . . . . ?
C18B C17B C30B C29B 132.7(15) . . . . ?
C3B C17B C30B C29B -113.9(14) . . . . ?
Br1B C17B C30B C29B 7.7(16) . . . . ?
C18B C17B C30B C25B -50.7(9) . . . . ?
C3B C17B C30B C25B 62.7(9) . . . . ?
Br1B C17B C30B C25B -175.7(7) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.076


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_D4Br_4h
_database_code_depnum_ccdc_archive 'CCDC 1503005'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.492(C30 H23 Br N2 O4 S2), 0.508(C16 H14 N2 O4 S2), 1.508(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.6160(3)
_cell_length_b                   9.6963(4)
_cell_length_c                   11.5069(4)
_cell_angle_alpha                94.172(3)
_cell_angle_beta                 110.426(2)
_cell_angle_gamma                91.735(2)
_cell_volume                     896.90(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8198
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.426
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_process_details   
;
Face indexed absorption corrections
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12172
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             3161
_reflns_number_gt                2751
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+2.3753P] 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         3161
_refine_ls_number_parameters     478
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.066
_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
C1A C 0.474(2) 0.7854(19) 0.4101(15) 0.017(3) Uani 0.254(2) 1 d D U P A -1
C2A C 0.502(2) 0.645(2) 0.4582(13) 0.016(2) Uani 0.254(2) 1 d D U P A -1
C3A C 0.360(2) 0.5667(18) 0.4102(15) 0.017(3) Uani 0.254(2) 1 d D U P A -1
C4A C 0.229(2) 0.652(2) 0.3277(16) 0.025(3) Uani 0.254(2) 1 d D U P A -1
C5A C 0.217(4) 0.905(4) 0.303(3) 0.023(3) Uani 0.254(2) 1 d D U P A -1
H5A H 0.2981 0.9871 0.3222 0.027 Uiso 0.254(2) 1 calc R U P A -1
C6A C 0.091(3) 0.909(3) 0.170(3) 0.022(4) Uani 0.254(2) 1 d D U P A -1
H6A H 0.1360 0.9550 0.1127 0.027 Uiso 0.254(2) 1 calc R U P A -1
H6B H 0.0336 0.8185 0.1310 0.027 Uiso 0.254(2) 1 calc R U P A -1
C7A C -0.008(4) 1.003(4) 0.227(4) 0.025(4) Uani 0.254(2) 1 d D U P A -1
H7A H -0.1299 0.9823 0.1916 0.030 Uiso 0.254(2) 1 calc R U P A -1
H7B H 0.0193 1.1035 0.2295 0.030 Uiso 0.254(2) 1 calc R U P A -1
C8A C 0.077(5) 0.941(4) 0.352(3) 0.026(4) Uani 0.254(2) 1 d D U P A -1
H8A H 0.1115 1.0096 0.4257 0.031 Uiso 0.254(2) 1 calc R U P A -1
H8B H 0.0153 0.8593 0.3649 0.031 Uiso 0.254(2) 1 calc R U P A -1
N1A N 0.308(3) 0.780(3) 0.334(3) 0.023(3) Uani 0.254(2) 1 d D U P A -1
O1A O 0.590(4) 0.871(3) 0.455(4) 0.019(3) Uani 0.254(2) 1 d D U P A -1
O2A O 0.090(3) 0.606(2) 0.269(2) 0.023(3) Uani 0.254(2) 1 d D U P A -1
C9A C 0.518(3) 0.218(2) 0.5713(19) 0.023(3) Uani 0.254(2) 1 d D U P A -1
C10A C 0.498(2) 0.361(2) 0.5268(13) 0.020(3) Uani 0.254(2) 1 d D U P A -1
C11A C 0.641(3) 0.439(2) 0.5750(17) 0.019(2) Uani 0.254(2) 1 d D U P A -1
C12A C 0.768(2) 0.349(3) 0.6562(17) 0.020(3) Uani 0.254(2) 1 d D U P A -1
C13A C 0.767(4) 0.090(4) 0.675(2) 0.024(3) Uani 0.254(2) 1 d D U P A -1
H13A H 0.6776 0.0141 0.6491 0.029 Uiso 0.254(2) 1 calc R U P A -1
C14A C 0.877(6) 0.073(4) 0.809(2) 0.028(4) Uani 0.254(2) 1 d D U P A -1
H14A H 0.8193 0.0273 0.8583 0.034 Uiso 0.254(2) 1 calc R U P A -1
H14B H 0.9406 0.1590 0.8555 0.034 Uiso 0.254(2) 1 calc R U P A -1
C15A C 0.977(4) -0.025(3) 0.755(3) 0.031(5) Uani 0.254(2) 1 d D U P A -1
H15A H 1.0991 -0.0090 0.7966 0.038 Uiso 0.254(2) 1 calc R U P A -1
H15B H 0.9426 -0.1240 0.7499 0.038 Uiso 0.254(2) 1 calc R U P A -1
C16A C 0.907(4) 0.041(3) 0.632(2) 0.028(4) Uani 0.254(2) 1 d D U P A -1
H16A H 0.8697 -0.0263 0.5572 0.034 Uiso 0.254(2) 1 calc R U P A -1
H16B H 0.9798 0.1174 0.6221 0.034 Uiso 0.254(2) 1 calc R U P A -1
N2A N 0.686(3) 0.220(3) 0.643(3) 0.023(3) Uani 0.254(2) 1 d D U P A -1
O3A O 0.429(5) 0.119(3) 0.571(4) 0.023(5) Uani 0.254(2) 1 d D U P A -1
O4A O 0.915(2) 0.379(2) 0.6991(14) 0.024(3) Uani 0.254(2) 1 d D U P A -1
S1A S 0.3040(19) 0.3973(16) 0.4250(13) 0.0136(18) Uani 0.254(2) 1 d D U P A -1
S2A S 0.697(2) 0.6084(18) 0.5596(13) 0.019(2) Uani 0.254(2) 1 d D U P A -1
C17A C 0.3987(6) 0.4123(6) 0.1423(4) 0.0306(11) Uani 0.754(2) 1 d . . P B -1
C18A C 0.5387(6) 0.3590(5) 0.2250(4) 0.0279(11) Uani 0.754(2) 1 d D . P B -1
C19A C 0.5453(8) 0.2240(6) 0.2619(8) 0.0395(16) Uani 0.754(2) 1 d D . P B -1
H19A H 0.4476 0.1642 0.2327 0.047 Uiso 0.754(2) 1 calc R U P B -1
C20A C 0.6893(10) 0.1768(6) 0.3390(10) 0.047(2) Uani 0.754(2) 1 d D . P B -1
H20A H 0.6914 0.0847 0.3624 0.056 Uiso 0.754(2) 1 calc R U P B -1
C21A C 0.8360(8) 0.2653(7) 0.3842(11) 0.048(2) Uani 0.754(2) 1 d D . P B -1
H21A H 0.9366 0.2317 0.4367 0.057 Uiso 0.754(2) 1 calc R U P B -1
C22A C 0.8335(6) 0.3966(7) 0.3531(6) 0.0348(17) Uani 0.754(2) 1 d D . P B -1
H22A H 0.9322 0.4552 0.3850 0.042 Uiso 0.754(2) 1 calc R U P B -1
C23A C 0.6856(6) 0.4489(5) 0.2732(5) 0.0316(13) Uani 0.754(2) 1 d D . P B -1
C24A C 0.6828(6) 0.5848(5) 0.2406(4) 0.0316(11) Uani 0.754(2) 1 d . . P B -1
H24A H 0.7803 0.6444 0.2758 0.038 Uiso 0.754(2) 1 calc R U P B -1
C25A C 0.5422(8) 0.6346(7) 0.1585(5) 0.0304(14) Uani 0.754(2) 1 d . . P B -1
C26A C 0.5388(10) 0.7759(8) 0.1237(7) 0.0429(18) Uani 0.754(2) 1 d . . P B -1
H26A H 0.6330 0.8383 0.1626 0.052 Uiso 0.754(2) 1 calc R U P B -1
C27A C 0.4038(8) 0.8191(7) 0.0373(6) 0.0458(15) Uani 0.754(2) 1 d . . P B -1
H27A H 0.4050 0.9108 0.0135 0.055 Uiso 0.754(2) 1 calc R U P B -1
C28A C 0.2607(8) 0.7304(7) -0.0185(6) 0.0454(16) Uani 0.754(2) 1 d . . P B -1
H28A H 0.1670 0.7635 -0.0798 0.055 Uiso 0.754(2) 1 calc R U P B -1
C29A C 0.2527(10) 0.5986(13) 0.0127(7) 0.040(2) Uani 0.754(2) 1 d . . P B -1
H29A H 0.1538 0.5414 -0.0256 0.048 Uiso 0.754(2) 1 calc R U P B -1
C30A C 0.3943(8) 0.5456(7) 0.1040(5) 0.0303(14) Uani 0.754(2) 1 d . . P B -1
Br1A Br 0.20085(8) 0.29462(8) 0.07374(8) 0.0496(3) Uani 0.754(2) 1 d . . P B -1
C1B C 0.496(3) 0.7698(16) 0.402(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C2B C 0.5457(16) 0.6221(14) 0.4102(10) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C3B C 0.3797(17) 0.5342(13) 0.3505(11) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C4B C 0.251(2) 0.6423(19) 0.3159(16) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C5B C 0.254(3) 0.909(3) 0.308(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H5B H 0.3427 0.9857 0.3356 0.037 Uiso 0.246(2) 1 calc R U P A -2
C6B C 0.151(3) 0.912(3) 0.170(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H6C H 0.1024 0.8203 0.1269 0.037 Uiso 0.246(2) 1 calc R U P A -2
H6D H 0.2077 0.9615 0.1223 0.037 Uiso 0.246(2) 1 calc R U P A -2
C7B C 0.030(3) 0.999(3) 0.210(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H7C H -0.0883 0.9686 0.1655 0.037 Uiso 0.246(2) 1 calc R U P A -2
H7D H 0.0481 1.1002 0.2074 0.037 Uiso 0.246(2) 1 calc R U P A -2
C8B C 0.103(4) 0.949(4) 0.340(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H8C H 0.1282 1.0242 0.4087 0.037 Uiso 0.246(2) 1 calc R U P A -2
H8D H 0.0393 0.8701 0.3546 0.037 Uiso 0.246(2) 1 calc R U P A -2
N1B N 0.325(3) 0.777(2) 0.346(4) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
O1B O 0.597(4) 0.867(3) 0.435(6) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
O2B O 0.103(2) 0.623(3) 0.268(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C9B C 0.534(3) 0.223(2) 0.5734(17) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C10B C 0.5018(16) 0.369(2) 0.5382(8) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C11B C 0.649(3) 0.4401(16) 0.5895(13) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C12B C 0.780(3) 0.346(3) 0.6586(16) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C13B C 0.783(4) 0.092(4) 0.694(4) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H13B H 0.7033 0.0102 0.6560 0.037 Uiso 0.246(2) 1 calc R U P A -2
C14B C 0.878(6) 0.069(4) 0.831(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H14C H 0.8150 0.0105 0.8687 0.037 Uiso 0.246(2) 1 calc R U P A -2
H14D H 0.9273 0.1544 0.8851 0.037 Uiso 0.246(2) 1 calc R U P A -2
C15B C 1.000(5) -0.011(5) 0.785(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H15C H 0.9739 -0.1119 0.7687 0.037 Uiso 0.246(2) 1 calc R U P A -2
H15D H 1.1182 0.0105 0.8373 0.037 Uiso 0.246(2) 1 calc R U P A -2
C16B C 0.942(4) 0.068(3) 0.667(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H16C H 1.0110 0.1533 0.6723 0.037 Uiso 0.246(2) 1 calc R U P A -2
H16D H 0.9251 0.0090 0.5889 0.037 Uiso 0.246(2) 1 calc R U P A -2
N2B N 0.700(3) 0.216(3) 0.645(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
O3B O 0.436(5) 0.123(4) 0.547(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
O4B O 0.925(3) 0.371(3) 0.7164(19) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
S1B S 0.3092(11) 0.4229(8) 0.4489(9) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
S2B S 0.6771(15) 0.6152(15) 0.5755(11) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C17B C 0.3843(19) 0.4463(15) 0.2239(12) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C18B C 0.5337(14) 0.3601(14) 0.2726(11) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C19B C 0.5448(17) 0.2162(12) 0.274(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H19B H 0.4468 0.1572 0.2386 0.037 Uiso 0.246(2) 1 calc R U P A -2
C20B C 0.693(2) 0.1593(12) 0.326(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H20B H 0.6980 0.0617 0.3289 0.037 Uiso 0.246(2) 1 calc R U P A -2
C21B C 0.8415(17) 0.2458(16) 0.377(3) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H21B H 0.9450 0.2059 0.4125 0.037 Uiso 0.246(2) 1 calc R U P A -2
C22B C 0.8361(14) 0.3843(16) 0.374(2) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H22B H 0.9357 0.4412 0.4096 0.037 Uiso 0.246(2) 1 calc R U P A -2
C23B C 0.6836(16) 0.4464(12) 0.3186(15) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
C24B C 0.6568(18) 0.5936(15) 0.3208(13) 0.0309(11) Uiso 0.246(2) 1 d D U P A -2
H24B H 0.7647 0.6499 0.3542 0.037 Uiso 0.246(2) 1 calc R U P A -2
C25B C 0.547(3) 0.640(2) 0.1980(19) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
C26B C 0.578(3) 0.745(3) 0.138(2) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
H26B H 0.6807 0.7982 0.1744 0.037 Uiso 0.246(2) 1 calc R U P A -2
C27B C 0.468(2) 0.7790(17) 0.0272(16) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
H27B H 0.4923 0.8552 -0.0122 0.037 Uiso 0.246(2) 1 calc R U P A -2
C28B C 0.319(2) 0.6995(18) -0.0268(17) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
H28B H 0.2403 0.7211 -0.1038 0.037 Uiso 0.246(2) 1 calc R U P A -2
C29B C 0.285(4) 0.589(4) 0.032(3) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
H29B H 0.1833 0.5353 -0.0040 0.037 Uiso 0.246(2) 1 calc R U P A -2
C30B C 0.397(3) 0.559(2) 0.140(2) 0.0309(11) Uiso 0.246(2) 1 d . U P A -2
Br1B Br 0.1801(2) 0.33015(19) 0.1434(2) 0.0389(7) Uani 0.246(2) 1 d . . 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
C1A O1A 1.212(10) . ?
C1A N1A 1.388(10) . ?
C1A C2A 1.503(10) . ?
C2A C3A 1.338(10) . ?
C2A S2A 1.738(7) . ?
C3A C4A 1.510(10) . ?
C3A S1A 1.734(7) . ?
C4A O2A 1.204(10) . ?
C4A N1A 1.391(10) . ?
C5A N1A 1.462(10) . ?
C5A C8A 1.541(10) . ?
C5A C6A 1.541(10) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.540(10) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.542(10) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.209(10) . ?
C9A N2A 1.392(10) . ?
C9A C10A 1.507(10) . ?
C10A C11A 1.342(10) . ?
C10A S1A 1.740(7) . ?
C11A C12A 1.510(10) . ?
C11A S2A 1.736(7) . ?
C12A O4A 1.207(10) . ?
C12A N2A 1.391(10) . ?
C13A N2A 1.464(10) . ?
C13A C14A 1.533(9) . ?
C13A C16A 1.536(10) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.538(10) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.536(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.391(7) . ?
C17A C30A 1.394(9) . ?
C17A Br1A 1.909(5) . ?
C18A C19A 1.402(6) . ?
C18A C23A 1.429(6) . ?
C19A C20A 1.364(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.420(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.347(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.419(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(7) . ?
C24A C25A 1.377(8) . ?
C24A H24A 0.9500 . ?
C25A C30A 1.435(10) . ?
C25A C26A 1.453(10) . ?
C26A C27A 1.342(9) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.405(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.359(15) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.442(10) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.208(10) . ?
C1B N1B 1.393(10) . ?
C1B C2B 1.507(10) . ?
C2B C3B 1.55(2) . ?
C2B C24B 1.647(10) . ?
C2B S2B 1.851(10) . ?
C3B C4B 1.517(10) . ?
C3B C17B 1.647(10) . ?
C3B S1B 1.854(9) . ?
C4B O2B 1.202(10) . ?
C4B N1B 1.395(10) . ?
C5B N1B 1.466(10) . ?
C5B C6B 1.529(10) . ?
C5B C8B 1.530(10) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.530(10) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.535(10) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.211(10) . ?
C9B N2B 1.390(10) . ?
C9B C10B 1.508(10) . ?
C10B C11B 1.340(10) . ?
C10B S1B 1.740(8) . ?
C11B C12B 1.510(10) . ?
C11B S2B 1.734(8) . ?
C12B O4B 1.204(10) . ?
C12B N2B 1.389(10) . ?
C13B N2B 1.463(10) . ?
C13B C14B 1.536(10) . ?
C13B C16B 1.538(10) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.538(10) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.538(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.516(19) . ?
C17B C30B 1.53(3) . ?
C17B Br1B 1.952(15) . ?
C18B C19B 1.402(6) . ?
C18B C23B 1.429(6) . ?
C19B C20B 1.364(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.420(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.347(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.419(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.452(18) . ?
C24B C25B 1.51(3) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.34(4) . ?
C25B C30B 1.42(4) . ?
C26B C27B 1.37(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.39(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.38(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.34(5) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139(3) . . ?
O1A C1A C2A 115(3) . . ?
N1A C1A C2A 105.6(14) . . ?
C3A C2A C1A 108.7(13) . . ?
C3A C2A S2A 131.1(16) . . ?
C1A C2A S2A 120.2(12) . . ?
C2A C3A C4A 108.6(13) . . ?
C2A C3A S1A 133.4(16) . . ?
C4A C3A S1A 118.0(14) . . ?
O2A C4A N1A 132(2) . . ?
O2A C4A C3A 123(2) . . ?
N1A C4A C3A 105.2(14) . . ?
N1A C5A C8A 122(3) . . ?
N1A C5A C6A 118(3) . . ?
C8A C5A C6A 88.3(6) . . ?
N1A C5A H5A 108.9 . . ?
C8A C5A H5A 108.9 . . ?
C6A C5A H5A 108.9 . . ?
C7A C6A C5A 86.9(6) . . ?
C7A C6A H6A 114.2 . . ?
C5A C6A H6A 114.2 . . ?
C7A C6A H6B 114.2 . . ?
C5A C6A H6B 114.2 . . ?
H6A C6A H6B 111.3 . . ?
C6A C7A C8A 88.3(6) . . ?
C6A C7A H7A 113.9 . . ?
C8A C7A H7A 113.9 . . ?
C6A C7A H7B 113.9 . . ?
C8A C7A H7B 113.9 . . ?
H7A C7A H7B 111.1 . . ?
C5A C8A C7A 86.8(6) . . ?
C5A C8A H8A 114.2 . . ?
C7A C8A H8A 114.2 . . ?
C5A C8A H8B 114.2 . . ?
C7A C8A H8B 114.2 . . ?
H8A C8A H8B 111.3 . . ?
C1A N1A C4A 111.9(16) . . ?
C1A N1A C5A 122(2) . . ?
C4A N1A C5A 122(3) . . ?
O3A C9A N2A 119(3) . . ?
O3A C9A C10A 138(3) . . ?
N2A C9A C10A 102.9(16) . . ?
C11A C10A C9A 111.3(14) . . ?
C11A C10A S1A 131.4(18) . . ?
C9A C10A S1A 117.3(15) . . ?
C10A C11A C12A 106.8(13) . . ?
C10A C11A S2A 132.8(18) . . ?
C12A C11A S2A 120.4(15) . . ?
O4A C12A N2A 128(2) . . ?
O4A C12A C11A 124(2) . . ?
N2A C12A C11A 105.4(16) . . ?
N2A C13A C14A 120(2) . . ?
N2A C13A C16A 124(3) . . ?
C14A C13A C16A 89.0(6) . . ?
N2A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C16A C13A H13A 107.3 . . ?
C13A C14A C15A 87.4(6) . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C16A C15A C14A 88.8(6) . . ?
C16A C15A H15A 113.9 . . ?
C14A C15A H15A 113.9 . . ?
C16A C15A H15B 113.9 . . ?
C14A C15A H15B 113.9 . . ?
H15A C15A H15B 111.1 . . ?
C15A C16A C13A 87.3(6) . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16B 114.1 . . ?
C13A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 113.3(18) . . ?
C12A N2A C13A 125(3) . . ?
C9A N2A C13A 120(2) . . ?
C3A S1A C10A 95.5(12) . . ?
C11A S2A C2A 95.8(12) . . ?
C18A C17A C30A 124.2(5) . . ?
C18A C17A Br1A 118.2(4) . . ?
C30A C17A Br1A 117.6(4) . . ?
C17A C18A C19A 124.6(5) . . ?
C17A C18A C23A 116.9(4) . . ?
C19A C18A C23A 118.5(4) . . ?
C20A C19A C18A 121.3(4) . . ?
C20A C19A H19A 119.3 . . ?
C18A C19A H19A 119.3 . . ?
C19A C20A C21A 120.0(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.4(5) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C23A 121.0(4) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 121.1(5) . . ?
C24A C23A C18A 120.1(4) . . ?
C22A C23A C18A 118.8(4) . . ?
C25A C24A C23A 121.6(5) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C30A 119.9(5) . . ?
C24A C25A C26A 121.8(6) . . ?
C30A C25A C26A 118.3(6) . . ?
C27A C26A C25A 120.6(8) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C26A C27A C28A 120.9(6) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C29A C28A C27A 121.8(6) . . ?
C29A C28A H28A 119.1 . . ?
C27A C28A H28A 119.1 . . ?
C28A C29A C30A 120.0(9) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C17A C30A C25A 117.2(5) . . ?
C17A C30A C29A 124.4(8) . . ?
C25A C30A C29A 118.4(8) . . ?
O1B C1B N1B 126(2) . . ?
O1B C1B C2B 122(2) . . ?
N1B C1B C2B 111.5(16) . . ?
C1B C2B C3B 104.4(12) . . ?
C1B C2B C24B 108.1(14) . . ?
C3B C2B C24B 107.7(10) . . ?
C1B C2B S2B 104.2(13) . . ?
C3B C2B S2B 121.7(10) . . ?
C24B C2B S2B 109.9(10) . . ?
C4B C3B C2B 103.3(11) . . ?
C4B C3B C17B 110.1(11) . . ?
C2B C3B C17B 107.9(10) . . ?
C4B C3B S1B 104.3(10) . . ?
C2B C3B S1B 118.8(9) . . ?
C17B C3B S1B 111.9(9) . . ?
O2B C4B N1B 121(2) . . ?
O2B C4B C3B 128(2) . . ?
N1B C4B C3B 111.7(15) . . ?
N1B C5B C6B 117(3) . . ?
N1B C5B C8B 118(2) . . ?
C6B C5B C8B 89.2(6) . . ?
N1B C5B H5B 110.6 . . ?
C6B C5B H5B 110.6 . . ?
C8B C5B H5B 110.6 . . ?
C5B C6B C7B 88.0(6) . . ?
C5B C6B H6C 114.0 . . ?
C7B C6B H6C 114.0 . . ?
C5B C6B H6D 114.0 . . ?
C7B C6B H6D 114.0 . . ?
H6C C6B H6D 111.2 . . ?
C6B C7B C8B 89.0(6) . . ?
C6B C7B H7C 113.8 . . ?
C8B C7B H7C 113.8 . . ?
C6B C7B H7D 113.8 . . ?
C8B C7B H7D 113.8 . . ?
H7C C7B H7D 111.0 . . ?
C5B C8B C7B 87.8(6) . . ?
C5B C8B H8C 114.0 . . ?
C7B C8B H8C 114.0 . . ?
C5B C8B H8D 114.0 . . ?
C7B C8B H8D 114.0 . . ?
H8C C8B H8D 111.2 . . ?
C1B N1B C4B 109.1(17) . . ?
C1B N1B C5B 120.0(16) . . ?
C4B N1B C5B 130(2) . . ?
O3B C9B N2B 122(3) . . ?
O3B C9B C10B 128(3) . . ?
N2B C9B C10B 109.1(17) . . ?
C11B C10B C9B 105.5(13) . . ?
C11B C10B S1B 130.2(18) . . ?
C9B C10B S1B 124.3(16) . . ?
C10B C11B C12B 110.1(15) . . ?
C10B C11B S2B 123.3(19) . . ?
C12B C11B S2B 126.6(18) . . ?
O4B C12B N2B 123(3) . . ?
O4B C12B C11B 130(3) . . ?
N2B C12B C11B 106.3(19) . . ?
N2B C13B C14B 128(3) . . ?
N2B C13B C16B 114(3) . . ?
C14B C13B C16B 88.5(7) . . ?
N2B C13B H13B 107.9 . . ?
C14B C13B H13B 107.9 . . ?
C16B C13B H13B 107.9 . . ?
C13B C14B C15B 87.2(6) . . ?
C13B C14B H14C 114.1 . . ?
C15B C14B H14C 114.1 . . ?
C13B C14B H14D 114.1 . . ?
C15B C14B H14D 114.1 . . ?
H14C C14B H14D 111.3 . . ?
C14B C15B C16B 88.4(6) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.2(6) . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16D 114.1 . . ?
C15B C16B H16D 114.1 . . ?
H16C C16B H16D 111.3 . . ?
C12B N2B C9B 109(2) . . ?
C12B N2B C13B 125(3) . . ?
C9B N2B C13B 126(3) . . ?
C10B S1B C3B 98.1(8) . . ?
C11B S2B C2B 99.6(10) . . ?
C18B C17B C30B 116.7(12) . . ?
C18B C17B C3B 103.3(9) . . ?
C30B C17B C3B 103.8(10) . . ?
C18B C17B Br1B 111.7(9) . . ?
C30B C17B Br1B 110.1(13) . . ?
C3B C17B Br1B 110.7(9) . . ?
C19B C18B C23B 118.5(4) . . ?
C19B C18B C17B 130.8(10) . . ?
C23B C18B C17B 110.7(10) . . ?
C20B C19B C18B 121.3(4) . . ?
C20B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
C19B C20B C21B 120.0(5) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.4(5) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 120.9(4) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B H22B 119.5 . . ?
C22B C23B C18B 118.7(4) . . ?
C22B C23B C24B 126.7(11) . . ?
C18B C23B C24B 113.7(11) . . ?
C23B C24B C25B 114.5(12) . . ?
C23B C24B C2B 106.2(11) . . ?
C25B C24B C2B 102.7(9) . . ?
C23B C24B H24B 111.0 . . ?
C25B C24B H24B 111.0 . . ?
C2B C24B H24B 111.0 . . ?
C26B C25B C30B 118(2) . . ?
C26B C25B C24B 128(2) . . ?
C30B C25B C24B 115(2) . . ?
C25B C26B C27B 123(3) . . ?
C25B C26B H26B 118.7 . . ?
C27B C26B H26B 118.7 . . ?
C26B C27B C28B 119(2) . . ?
C26B C27B H27B 120.7 . . ?
C28B C27B H27B 120.7 . . ?
C29B C28B C27B 120(2) . . ?
C29B C28B H28B 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C30B C29B C28B 120(3) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 122(3) . . ?
C29B C30B C17B 129(3) . . ?
C25B C30B C17B 109.5(19) . . ?

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
O1A C1A C2A C3A 174(2) . . . . ?
N1A C1A C2A C3A 0.4(16) . . . . ?
O1A C1A C2A S2A -6(2) . . . . ?
N1A C1A C2A S2A -179.4(16) . . . . ?
C1A C2A C3A C4A -0.2(2) . . . . ?
S2A C2A C3A C4A 179.6(3) . . . . ?
C1A C2A C3A S1A 179.7(2) . . . . ?
S2A C2A C3A S1A -0.6(3) . . . . ?
C2A C3A C4A O2A 177.6(19) . . . . ?
S1A C3A C4A O2A -2.3(19) . . . . ?
C2A C3A C4A N1A -0.1(16) . . . . ?
S1A C3A C4A N1A -180.0(16) . . . . ?
N1A C5A C6A C7A 149(3) . . . . ?
C8A C5A C6A C7A 23.4(15) . . . . ?
C5A C6A C7A C8A -23.4(15) . . . . ?
N1A C5A C8A C7A -146(3) . . . . ?
C6A C5A C8A C7A -23.3(15) . . . . ?
C6A C7A C8A C5A 23.4(16) . . . . ?
O1A C1A N1A C4A -171(3) . . . . ?
C2A C1A N1A C4A 0(3) . . . . ?
O1A C1A N1A C5A -12(6) . . . . ?
C2A C1A N1A C5A 159(3) . . . . ?
O2A C4A N1A C1A -177(2) . . . . ?
C3A C4A N1A C1A 0(3) . . . . ?
O2A C4A N1A C5A 24(4) . . . . ?
C3A C4A N1A C5A -159(2) . . . . ?
C8A C5A N1A C1A -111(3) . . . . ?
C6A C5A N1A C1A 142(3) . . . . ?
C8A C5A N1A C4A 46(4) . . . . ?
C6A C5A N1A C4A -61(4) . . . . ?
O3A C9A C10A C11A 167(4) . . . . ?
N2A C9A C10A C11A -3.3(16) . . . . ?
O3A C9A C10A S1A -13(4) . . . . ?
N2A C9A C10A S1A 176.3(15) . . . . ?
C9A C10A C11A C12A 0.3(6) . . . . ?
S1A C10A C11A C12A -179.2(5) . . . . ?
C9A C10A C11A S2A -179.7(5) . . . . ?
S1A C10A C11A S2A 0.7(10) . . . . ?
C10A C11A C12A O4A 168.5(13) . . . . ?
S2A C11A C12A O4A -11.4(14) . . . . ?
C10A C11A C12A N2A 2.8(16) . . . . ?
S2A C11A C12A N2A -177.1(15) . . . . ?
N2A C13A C14A C15A -150(3) . . . . ?
C16A C13A C14A C15A -20.5(17) . . . . ?
C13A C14A C15A C16A 20.5(17) . . . . ?
C14A C15A C16A C13A -20.5(17) . . . . ?
N2A C13A C16A C15A 147(3) . . . . ?
C14A C13A C16A C15A 20.6(17) . . . . ?
O4A C12A N2A C9A -170.1(16) . . . . ?
C11A C12A N2A C9A -5(3) . . . . ?
O4A C12A N2A C13A -3(4) . . . . ?
C11A C12A N2A C13A 162(3) . . . . ?
O3A C9A N2A C12A -168(3) . . . . ?
C10A C9A N2A C12A 5(3) . . . . ?
O3A C9A N2A C13A 24(4) . . . . ?
C10A C9A N2A C13A -163(2) . . . . ?
C14A C13A N2A C12A 61(4) . . . . ?
C16A C13A N2A C12A -50(4) . . . . ?
C14A C13A N2A C9A -132(3) . . . . ?
C16A C13A N2A C9A 117(3) . . . . ?
C2A C3A S1A C10A 0.5(4) . . . . ?
C4A C3A S1A C10A -179.6(3) . . . . ?
C11A C10A S1A C3A -0.6(7) . . . . ?
C9A C10A S1A C3A 179.9(4) . . . . ?
C10A C11A S2A C2A -0.4(7) . . . . ?
C12A C11A S2A C2A 179.5(4) . . . . ?
C3A C2A S2A C11A 0.3(4) . . . . ?
C1A C2A S2A C11A -180.0(2) . . . . ?
C30A C17A C18A C19A -178.5(7) . . . . ?
Br1A C17A C18A C19A 0.0(8) . . . . ?
C30A C17A C18A C23A 0.5(7) . . . . ?
Br1A C17A C18A C23A 179.0(3) . . . . ?
C17A C18A C19A C20A 176.9(6) . . . . ?
C23A C18A C19A C20A -2.0(10) . . . . ?
C18A C19A C20A C21A 0.5(12) . . . . ?
C19A C20A C21A C22A 1.1(14) . . . . ?
C20A C21A C22A C23A -1.0(13) . . . . ?
C21A C22A C23A C24A -179.8(7) . . . . ?
C21A C22A C23A C18A -0.6(10) . . . . ?
C17A C18A C23A C24A 2.3(7) . . . . ?
C19A C18A C23A C24A -178.7(6) . . . . ?
C17A C18A C23A C22A -177.0(5) . . . . ?
C19A C18A C23A C22A 2.1(9) . . . . ?
C22A C23A C24A C25A 176.8(5) . . . . ?
C18A C23A C24A C25A -2.4(8) . . . . ?
C23A C24A C25A C30A -0.3(7) . . . . ?
C23A C24A C25A C26A -179.7(5) . . . . ?
C24A C25A C26A C27A 175.5(6) . . . . ?
C30A C25A C26A C27A -3.9(9) . . . . ?
C25A C26A C27A C28A 2.2(10) . . . . ?
C26A C27A C28A C29A 0.3(10) . . . . ?
C27A C28A C29A C30A -1.0(11) . . . . ?
C18A C17A C30A C25A -3.1(7) . . . . ?
Br1A C17A C30A C25A 178.4(3) . . . . ?
C18A C17A C30A C29A 176.1(6) . . . . ?
Br1A C17A C30A C29A -2.4(7) . . . . ?
C24A C25A C30A C17A 2.9(7) . . . . ?
C26A C25A C30A C17A -177.6(5) . . . . ?
C24A C25A C30A C29A -176.3(5) . . . . ?
C26A C25A C30A C29A 3.2(8) . . . . ?
C28A C29A C30A C17A 180.0(6) . . . . ?
C28A C29A C30A C25A -0.8(10) . . . . ?
O1B C1B C2B C3B -176(4) . . . . ?
N1B C1B C2B C3B 0(3) . . . . ?
O1B C1B C2B C24B -62(4) . . . . ?
N1B C1B C2B C24B 115(3) . . . . ?
O1B C1B C2B S2B 55(4) . . . . ?
N1B C1B C2B S2B -129(3) . . . . ?
C1B C2B C3B C4B -0.7(14) . . . . ?
C24B C2B C3B C4B -115.5(11) . . . . ?
S2B C2B C3B C4B 116.4(12) . . . . ?
C1B C2B C3B C17B 115.8(14) . . . . ?
C24B C2B C3B C17B 1.1(13) . . . . ?
S2B C2B C3B C17B -127.1(11) . . . . ?
C1B C2B C3B S1B -115.5(14) . . . . ?
C24B C2B C3B S1B 129.7(10) . . . . ?
S2B C2B C3B S1B 1.6(14) . . . . ?
C2B C3B C4B O2B -178.9(18) . . . . ?
C17B C3B C4B O2B 66(2) . . . . ?
S1B C3B C4B O2B -54.0(19) . . . . ?
C2B C3B C4B N1B 1.1(18) . . . . ?
C17B C3B C4B N1B -114(2) . . . . ?
S1B C3B C4B N1B 126.0(19) . . . . ?
N1B C5B C6B C7B 139(2) . . . . ?
C8B C5B C6B C7B 18.5(16) . . . . ?
C5B C6B C7B C8B -18.5(16) . . . . ?
N1B C5B C8B C7B -138(3) . . . . ?
C6B C5B C8B C7B -18.5(16) . . . . ?
C6B C7B C8B C5B 18.5(16) . . . . ?
O1B C1B N1B C4B 177(4) . . . . ?
C2B C1B N1B C4B 1(4) . . . . ?
O1B C1B N1B C5B 8(7) . . . . ?
C2B C1B N1B C5B -168(3) . . . . ?
O2B C4B N1B C1B 179(3) . . . . ?
C3B C4B N1B C1B -1(3) . . . . ?
O2B C4B N1B C5B -14(4) . . . . ?
C3B C4B N1B C5B 166(4) . . . . ?
C6B C5B N1B C1B 121(4) . . . . ?
C8B C5B N1B C1B -134(3) . . . . ?
C6B C5B N1B C4B -45(5) . . . . ?
C8B C5B N1B C4B 59(5) . . . . ?
O3B C9B C10B C11B 180.00(17) . . . . ?
N2B C9B C10B C11B 0.00(12) . . . . ?
O3B C9B C10B S1B 0.0(2) . . . . ?
N2B C9B C10B S1B 179.96(16) . . . . ?
C9B C10B C11B C12B 0.04(11) . . . . ?
S1B C10B C11B C12B -179.91(16) . . . . ?
C9B C10B C11B S2B -179.98(11) . . . . ?
S1B C10B C11B S2B 0.06(16) . . . . ?
C10B C11B C12B O4B -179.9(3) . . . . ?
S2B C11B C12B O4B 0.1(4) . . . . ?
C10B C11B C12B N2B -0.1(2) . . . . ?
S2B C11B C12B N2B 179.95(18) . . . . ?
N2B C13B C14B C15B -142(4) . . . . ?
C16B C13B C14B C15B -22.0(18) . . . . ?
C13B C14B C15B C16B 22.0(18) . . . . ?
N2B C13B C16B C15B 154(4) . . . . ?
C14B C13B C16B C15B 22.0(18) . . . . ?
C14B C15B C16B C13B -22.0(18) . . . . ?
O4B C12B N2B C9B 179.9(3) . . . . ?
C11B C12B N2B C9B 0.1(3) . . . . ?
O4B C12B N2B C13B -2(2) . . . . ?
C11B C12B N2B C13B 178(2) . . . . ?
O3B C9B N2B C12B 180.0(2) . . . . ?
C10B C9B N2B C12B -0.1(2) . . . . ?
O3B C9B N2B C13B 2(2) . . . . ?
C10B C9B N2B C13B -178(2) . . . . ?
C14B C13B N2B C12B 60(4) . . . . ?
C16B C13B N2B C12B -48(4) . . . . ?
C14B C13B N2B C9B -122(3) . . . . ?
C16B C13B N2B C9B 130(2) . . . . ?
C11B C10B S1B C3B 41.6(6) . . . . ?
C9B C10B S1B C3B -138.3(6) . . . . ?
C4B C3B S1B C10B -152.1(11) . . . . ?
C2B C3B S1B C10B -37.8(11) . . . . ?
C17B C3B S1B C10B 89.0(11) . . . . ?
C10B C11B S2B C2B -40.7(6) . . . . ?
C12B C11B S2B C2B 139.2(6) . . . . ?
C1B C2B S2B C11B 154.7(12) . . . . ?
C3B C2B S2B C11B 37.5(12) . . . . ?
C24B C2B S2B C11B -89.7(11) . . . . ?
C4B C3B C17B C18B 171.6(12) . . . . ?
C2B C3B C17B C18B 59.6(12) . . . . ?
S1B C3B C17B C18B -72.9(12) . . . . ?
C4B C3B C17B C30B 49.4(16) . . . . ?
C2B C3B C17B C30B -62.7(15) . . . . ?
S1B C3B C17B C30B 164.8(12) . . . . ?
C4B C3B C17B Br1B -68.7(13) . . . . ?
C2B C3B C17B Br1B 179.3(8) . . . . ?
S1B C3B C17B Br1B 46.8(12) . . . . ?
C30B C17B C18B C19B -131.7(14) . . . . ?
C3B C17B C18B C19B 115.1(11) . . . . ?
Br1B C17B C18B C19B -3.9(9) . . . . ?
C30B C17B C18B C23B 45.7(15) . . . . ?
C3B C17B C18B C23B -67.4(12) . . . . ?
Br1B C17B C18B C23B 173.6(10) . . . . ?
C23B C18B C19B C20B 4.4(17) . . . . ?
C17B C18B C19B C20B -178.2(14) . . . . ?
C18B C19B C20B C21B -2(3) . . . . ?
C19B C20B C21B C22B 0(4) . . . . ?
C20B C21B C22B C23B -1(4) . . . . ?
C21B C22B C23B C18B 4(3) . . . . ?
C21B C22B C23B C24B 173(2) . . . . ?
C19B C18B C23B C22B -5.3(19) . . . . ?
C17B C18B C23B C22B 176.8(14) . . . . ?
C19B C18B C23B C24B -175.7(11) . . . . ?
C17B C18B C23B C24B 6.4(15) . . . . ?
C22B C23B C24B C25B 137(2) . . . . ?
C18B C23B C24B C25B -53.7(17) . . . . ?
C22B C23B C24B C2B -110.7(19) . . . . ?
C18B C23B C24B C2B 58.8(15) . . . . ?
C1B C2B C24B C23B -172.9(14) . . . . ?
C3B C2B C24B C23B -60.6(13) . . . . ?
S2B C2B C24B C23B 74.0(13) . . . . ?
C1B C2B C24B C25B -52.3(17) . . . . ?
C3B C2B C24B C25B 59.9(15) . . . . ?
S2B C2B C24B C25B -165.4(13) . . . . ?
C23B C24B C25B C26B -129.4(13) . . . . ?
C2B C24B C25B C26B 115.9(11) . . . . ?
C23B C24B C25B C30B 49.1(12) . . . . ?
C2B C24B C25B C30B -65.6(10) . . . . ?
C30B C25B C26B C27B 2.4(16) . . . . ?
C24B C25B C26B C27B -179.1(8) . . . . ?
C25B C26B C27B C28B -1.1(18) . . . . ?
C26B C27B C28B C29B 0.1(18) . . . . ?
C27B C28B C29B C30B -1(2) . . . . ?
C28B C29B C30B C25B 2(2) . . . . ?
C28B C29B C30B C17B 177.5(11) . . . . ?
C26B C25B C30B C29B -2.9(16) . . . . ?
C24B C25B C30B C29B 178.5(10) . . . . ?
C26B C25B C30B C17B -179.2(8) . . . . ?
C24B C25B C30B C17B 2.1(10) . . . . ?
C18B C17B C30B C29B 134.2(15) . . . . ?
C3B C17B C30B C29B -112.9(16) . . . . ?
Br1B C17B C30B C29B 5.6(17) . . . . ?
C18B C17B C30B C25B -49.8(13) . . . . ?
C3B C17B C30B C25B 63.1(12) . . . . ?
Br1B C17B C30B C25B -178.4(8) . . . . ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078


_exptl_crystal_recrystallization_method 'Thermal solid-state reaction'
_chemical_properties_physical    ', Heat-sensitive'
####################################################################### 
# 
# 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_16skv73_di4br_0d
_database_code_depnum_ccdc_archive 'CCDC 1539677'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-12 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         
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.5732(6)
_cell_length_b                   12.7765(7)
_cell_length_c                   13.1918(7)
_cell_angle_alpha                97.696(2)
_cell_angle_beta                 108.460(2)
_cell_angle_gamma                99.643(2)
_cell_volume                     1787.27(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    2.435
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40107
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8621
_reflns_number_gt                6394
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+7.2019P] 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         8621
_refine_ls_number_parameters     938
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.052
_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
C1A C 0.5954(6) 0.9391(4) 0.6700(4) 0.0154(12) Uani 0.748(2) 1 d D . P A 1
C2A C 0.5889(4) 0.8838(3) 0.7659(3) 0.0151(9) Uani 0.748(2) 1 d D . P A 1
C3A C 0.6488(4) 0.7846(4) 0.7532(3) 0.0147(9) Uani 0.748(2) 1 d D . P A 1
C4A C 0.6838(6) 0.7913(5) 0.6501(5) 0.0188(13) Uani 0.748(2) 1 d D . P A 1
C5A C 0.6856(12) 0.9214(10) 0.5229(10) 0.0219(18) Uani 0.748(2) 1 d . . P A 1
H5A H 0.6447 0.9829 0.5054 0.026 Uiso 0.748(2) 1 calc R U P A 1
C6A C 0.8255(7) 0.9550(6) 0.5374(7) 0.0277(17) Uani 0.748(2) 1 d . . P A 1
H6A H 0.8791 0.9132 0.5820 0.033 Uiso 0.748(2) 1 calc R U P A 1
H6B H 0.8613 1.0339 0.5617 0.033 Uiso 0.748(2) 1 calc R U P A 1
C7A C 0.7849(10) 0.9134(7) 0.4115(7) 0.031(2) Uani 0.748(2) 1 d . . P A 1
H7A H 0.7692 0.9704 0.3682 0.037 Uiso 0.748(2) 1 calc R U P A 1
H7B H 0.8409 0.8715 0.3899 0.037 Uiso 0.748(2) 1 calc R U P A 1
C8A C 0.6667(12) 0.8433(14) 0.4154(8) 0.031(2) Uani 0.748(2) 1 d . . P A 1
H8A H 0.6736 0.7686 0.4243 0.037 Uiso 0.748(2) 1 calc R U P A 1
H8B H 0.5899 0.8431 0.3546 0.037 Uiso 0.748(2) 1 calc R U P A 1
C9A C 0.4157(8) 0.5895(4) 0.8623(5) 0.0177(13) Uani 0.748(2) 1 d D . P A 1
C10A C 0.4550(4) 0.6672(4) 0.7975(4) 0.0149(9) Uani 0.748(2) 1 d . . P A 1
C11A C 0.4050(4) 0.7527(4) 0.8099(4) 0.0142(9) Uani 0.748(2) 1 d . . P A 1
C12A C 0.3342(6) 0.7391(6) 0.8878(5) 0.0229(15) Uani 0.748(2) 1 d D . P A 1
C13A C 0.3051(8) 0.5968(6) 0.9975(8) 0.0214(16) Uani 0.748(2) 1 d D . P A 1
H13A H 0.3307 0.5264 1.0048 0.026 Uiso 0.748(2) 1 calc R U P A 1
C14A C 0.1702(9) 0.5837(8) 0.9966(7) 0.032(2) Uani 0.748(2) 1 d D . P A 1
H14A H 0.1254 0.6359 0.9609 0.038 Uiso 0.748(2) 1 calc R U P A 1
H14B H 0.1194 0.5087 0.9686 0.038 Uiso 0.748(2) 1 calc R U P A 1
C15A C 0.2246(12) 0.6160(10) 1.1217(8) 0.030(2) Uani 0.748(2) 1 d D . P A 1
H15A H 0.2294 0.5535 1.1588 0.036 Uiso 0.748(2) 1 calc R U P A 1
H15B H 0.1842 0.6677 1.1531 0.036 Uiso 0.748(2) 1 calc R U P A 1
C16A C 0.3495(12) 0.6693(11) 1.1122(9) 0.031(2) Uani 0.748(2) 1 d D . P A 1
H16A H 0.4240 0.6539 1.1650 0.037 Uiso 0.748(2) 1 calc R U P A 1
H16B H 0.3598 0.7478 1.1121 0.037 Uiso 0.748(2) 1 calc R U P A 1
C17A C 0.7700(4) 0.7998(4) 0.8574(3) 0.0150(9) Uani 0.748(2) 1 d D . P A 1
C18A C 0.7244(5) 0.8098(5) 0.9532(4) 0.0168(11) Uani 0.748(2) 1 d . . P A 1
C19A C 0.7224(12) 0.7374(9) 1.0239(12) 0.0227(19) Uani 0.748(2) 1 d . . P A 1
H19A H 0.7556 0.6749 1.0162 0.027 Uiso 0.748(2) 1 calc R U P A 1
C20A C 0.6732(10) 0.7564(7) 1.1027(10) 0.0245(18) Uani 0.748(2) 1 d . . P A 1
H20A H 0.6706 0.7060 1.1492 0.029 Uiso 0.748(2) 1 calc R U P A 1
C21A C 0.6257(14) 0.8498(11) 1.1173(11) 0.027(2) Uani 0.748(2) 1 d . . P A 1
H21A H 0.5934 0.8624 1.1745 0.032 Uiso 0.748(2) 1 calc R U P A 1
C22A C 0.6257(10) 0.9238(10) 1.0486(10) 0.0219(18) Uani 0.748(2) 1 d . . P A 1
H22A H 0.5950 0.9876 1.0583 0.026 Uiso 0.748(2) 1 calc R U P A 1
C23A C 0.6732(5) 0.9000(4) 0.9639(4) 0.0160(11) Uani 0.748(2) 1 d . . P A 1
C24A C 0.6712(4) 0.9656(3) 0.8762(3) 0.0164(9) Uani 0.748(2) 1 d D . P A 1
H24A H 0.6360 1.0309 0.8871 0.020 Uiso 0.748(2) 1 calc R U P A 1
C25A C 0.7990(6) 0.9948(6) 0.8709(6) 0.0208(15) Uani 0.748(2) 1 d . . P A 1
C26A C 0.8572(6) 1.0968(5) 0.8654(5) 0.0275(13) Uani 0.748(2) 1 d . . P A 1
H26A H 0.8193 1.1566 0.8720 0.033 Uiso 0.748(2) 1 calc R U P A 1
C27A C 0.9716(6) 1.1103(5) 0.8500(6) 0.0361(14) Uani 0.748(2) 1 d . . P A 1
H27A H 1.0129 1.1802 0.8473 0.043 Uiso 0.748(2) 1 calc R U P A 1
C28A C 1.0261(5) 1.0231(5) 0.8387(5) 0.0312(13) Uani 0.748(2) 1 d . . P A 1
H28A H 1.1035 1.0335 0.8265 0.037 Uiso 0.748(2) 1 calc R U P A 1
C29A C 0.9687(7) 0.9190(7) 0.8449(7) 0.0252(17) Uani 0.748(2) 1 d . . P A 1
H29A H 1.0069 0.8593 0.8384 0.030 Uiso 0.748(2) 1 calc R U P A 1
C30A C 0.8548(5) 0.9064(7) 0.8608(7) 0.0206(16) Uani 0.748(2) 1 d . . P A 1
N1A N 0.6534(11) 0.8806(10) 0.6122(6) 0.0201(17) Uani 0.748(2) 1 d . . P A 1
N2A N 0.3427(10) 0.6378(8) 0.9134(8) 0.0205(15) Uani 0.748(2) 1 d . . P A 1
O1A O 0.5592(9) 1.0201(5) 0.6535(7) 0.0241(14) Uani 0.748(2) 1 d D . P A 1
O2A O 0.7322(8) 0.7280(6) 0.6120(6) 0.0255(16) Uani 0.748(2) 1 d D . P A 1
O3A O 0.4400(12) 0.5022(7) 0.8697(10) 0.0248(16) Uani 0.748(2) 1 d D . P A 1
O4A O 0.2815(7) 0.8020(5) 0.9205(7) 0.0302(16) Uani 0.748(2) 1 d D . P A 1
S1A S 0.5504(2) 0.6480(2) 0.7225(2) 0.0196(5) Uani 0.748(2) 1 d . . P A 1
S2A S 0.4237(3) 0.8668(3) 0.7537(3) 0.0166(5) Uani 0.748(2) 1 d . . P A 1
Br1A Br 0.85424(7) 0.68078(5) 0.85245(6) 0.0269(2) Uani 0.748(2) 1 d . . P A 1
C31A C 0.1415(4) 0.6606(4) 0.5812(4) 0.0175(9) Uani 0.748(2) 1 d . . P A 1
C32A C 0.2241(4) 0.6572(4) 0.5215(4) 0.0202(11) Uani 0.748(2) 1 d G . P A 1
C33A C 0.2575(6) 0.7427(4) 0.4739(5) 0.0315(17) Uani 0.748(2) 1 d G . P A 1
H33A H 0.2262 0.8062 0.4820 0.038 Uiso 0.748(2) 1 calc R U P A 1
C34A C 0.3366(8) 0.7351(7) 0.4143(7) 0.043(2) Uani 0.748(2) 1 d G . P A 1
H34A H 0.3595 0.7935 0.3817 0.052 Uiso 0.748(2) 1 calc R U P A 1
C35A C 0.3824(8) 0.6421(8) 0.4023(6) 0.041(2) Uani 0.748(2) 1 d G . P A 1
H35A H 0.4366 0.6369 0.3616 0.049 Uiso 0.748(2) 1 calc R U P A 1
C36A C 0.3491(5) 0.5566(6) 0.4500(5) 0.0332(18) Uani 0.748(2) 1 d G . P A 1
H36A H 0.3804 0.4931 0.4418 0.040 Uiso 0.748(2) 1 calc R U P A 1
C37A C 0.2699(4) 0.5642(4) 0.5095(4) 0.0218(11) Uani 0.748(2) 1 d G . P A 1
C38A C 0.2427(5) 0.4791(4) 0.5613(4) 0.0194(10) Uani 0.748(2) 1 d . . P A 1
H38A H 0.2800 0.4186 0.5562 0.023 Uiso 0.748(2) 1 calc R U P A 1
C39A C 0.1613(6) 0.4818(5) 0.6207(6) 0.0224(13) Uani 0.748(2) 1 d . . P A 1
C40A C 0.1304(7) 0.3946(6) 0.6714(6) 0.0306(16) Uani 0.748(2) 1 d . . P A 1
H40A H 0.1685 0.3345 0.6683 0.037 Uiso 0.748(2) 1 calc R U P A 1
C41A C 0.0465(7) 0.3967(6) 0.7243(5) 0.0386(16) Uani 0.748(2) 1 d . . P A 1
H41A H 0.0264 0.3378 0.7573 0.046 Uiso 0.748(2) 1 calc R U P A 1
C42A C -0.0102(7) 0.4848(6) 0.7303(5) 0.0336(15) Uani 0.748(2) 1 d . . P A 1
H42A H -0.0694 0.4845 0.7665 0.040 Uiso 0.748(2) 1 calc R U P A 1
C43A C 0.0181(7) 0.5711(6) 0.6849(7) 0.0286(16) Uani 0.748(2) 1 d . . P A 1
H43A H -0.0215 0.6300 0.6901 0.034 Uiso 0.748(2) 1 calc R U P A 1
C44A C 0.1067(5) 0.5744(5) 0.6298(6) 0.0200(12) Uani 0.748(2) 1 d . . P A 1
Br2A Br 0.07356(9) 0.78498(6) 0.59592(8) 0.03563(19) Uani 0.748(2) 1 d . . P A
1
C1B C 0.586(3) 0.9127(17) 0.641(2) 0.032(3) Uani 0.252(2) 1 d D U P A 2
C2B C 0.5420(19) 0.8351(14) 0.7051(16) 0.032(2) Uani 0.252(2) 1 d . U P A 2
C3B C 0.599(2) 0.7526(14) 0.6996(17) 0.032(2) Uani 0.252(2) 1 d . U P A 2
C4B C 0.670(3) 0.767(2) 0.622(2) 0.030(3) Uani 0.252(2) 1 d D U P A 2
C5B C 0.698(5) 0.910(4) 0.509(4) 0.033(4) Uani 0.252(2) 1 d . U P A 2
H5B H 0.6745 0.9808 0.5002 0.039 Uiso 0.252(2) 1 calc R U P A 2
C6B C 0.832(3) 0.925(2) 0.512(2) 0.035(4) Uani 0.252(2) 1 d . U P A 2
H6C H 0.8785 0.8763 0.5526 0.042 Uiso 0.252(2) 1 calc R U P A 2
H6D H 0.8798 1.0011 0.5379 0.042 Uiso 0.252(2) 1 calc R U P A 2
C7B C 0.787(3) 0.887(3) 0.387(3) 0.036(4) Uani 0.252(2) 1 d . U P A 2
H7C H 0.8273 0.8313 0.3625 0.043 Uiso 0.252(2) 1 calc R U P A 2
H7D H 0.7887 0.9471 0.3468 0.043 Uiso 0.252(2) 1 calc R U P A 2
C8B C 0.647(4) 0.838(4) 0.395(3) 0.033(4) Uani 0.252(2) 1 d . U P A 2
H8C H 0.5761 0.8590 0.3424 0.040 Uiso 0.252(2) 1 calc R U P A 2
H8D H 0.6286 0.7592 0.3936 0.040 Uiso 0.252(2) 1 calc R U P A 2
C9B C 0.410(4) 0.567(2) 0.8427(19) 0.034(3) Uani 0.252(2) 1 d D U P A 2
C10B C 0.4101(18) 0.6199(13) 0.7439(12) 0.0361(17) Uani 0.252(2) 1 d D U P A 2
C11B C 0.3494(16) 0.7189(15) 0.7542(13) 0.0386(17) Uani 0.252(2) 1 d D U P A 2
C12B C 0.320(3) 0.718(2) 0.8604(17) 0.037(3) Uani 0.252(2) 1 d D U P A 2
C13B C 0.318(3) 0.576(3) 0.991(3) 0.031(4) Uani 0.252(2) 1 d D U P A 2
H13B H 0.3510 0.5098 1.0023 0.037 Uiso 0.252(2) 1 calc R U P A 2
C14B C 0.180(3) 0.557(2) 0.980(2) 0.031(4) Uani 0.252(2) 1 d D U P A 2
H14C H 0.1326 0.6034 0.9364 0.038 Uiso 0.252(2) 1 calc R U P A 2
H14D H 0.1347 0.4796 0.9545 0.038 Uiso 0.252(2) 1 calc R U P A 2
C15B C 0.222(4) 0.597(4) 1.104(2) 0.036(5) Uani 0.252(2) 1 d D U P A 2
H15C H 0.2282 0.5381 1.1457 0.043 Uiso 0.252(2) 1 calc R U P A 2
H15D H 0.1744 0.6469 1.1264 0.043 Uiso 0.252(2) 1 calc R U P A 2
C16B C 0.349(3) 0.654(3) 1.100(3) 0.034(4) Uani 0.252(2) 1 d D U P A 2
H16C H 0.4225 0.6454 1.1594 0.041 Uiso 0.252(2) 1 calc R U P A 2
H16D H 0.3547 0.7315 1.0946 0.041 Uiso 0.252(2) 1 calc R U P A 2
C31B C 0.2296(16) 0.6992(15) 0.6479(14) 0.0403(18) Uani 0.252(2) 1 d D U P A 2
C32B C 0.2702(17) 0.6820(14) 0.5436(15) 0.039(2) Uani 0.252(2) 1 d G U P A 2
C33B C 0.281(2) 0.7550(14) 0.476(2) 0.035(3) Uani 0.252(2) 1 d G U P A 2
H33B H 0.2497 0.8186 0.4821 0.042 Uiso 0.252(2) 1 calc R U P A 2
C34B C 0.339(3) 0.735(2) 0.400(2) 0.037(4) Uani 0.252(2) 1 d G U P A 2
H34B H 0.3467 0.7848 0.3540 0.044 Uiso 0.252(2) 1 calc R U P A 2
C35B C 0.386(2) 0.642(2) 0.391(2) 0.036(4) Uani 0.252(2) 1 d G U P A 2
H35B H 0.4249 0.6281 0.3393 0.043 Uiso 0.252(2) 1 calc R U P A 2
C36B C 0.374(2) 0.5689(16) 0.4588(19) 0.035(3) Uani 0.252(2) 1 d G U P A 2
H36B H 0.4060 0.5053 0.4529 0.042 Uiso 0.252(2) 1 calc R U P A 2
C37B C 0.3166(17) 0.5890(13) 0.5349(15) 0.036(2) Uani 0.252(2) 1 d G U P A 2
C38B C 0.3277(18) 0.5359(14) 0.6348(13) 0.042(2) Uani 0.252(2) 1 d D U P A 2
H38B H 0.3645 0.4709 0.6282 0.050 Uiso 0.252(2) 1 calc R U P A 2
C39B C 0.1897(19) 0.501(2) 0.629(2) 0.040(3) Uani 0.252(2) 1 d G U P A 2
C40B C 0.137(2) 0.4025(17) 0.647(2) 0.044(4) Uani 0.252(2) 1 d G U P A 2
H40B H 0.1747 0.3424 0.6411 0.052 Uiso 0.252(2) 1 calc R U P A 2
C41B C 0.030(2) 0.3921(13) 0.6749(17) 0.047(4) Uani 0.252(2) 1 d G U P A 2
H41B H -0.0057 0.3247 0.6875 0.056 Uiso 0.252(2) 1 calc R U P A 2
C42B C -0.0247(17) 0.4801(17) 0.6840(17) 0.047(4) Uani 0.252(2) 1 d G U P A 2
H42B H -0.0979 0.4729 0.7028 0.057 Uiso 0.252(2) 1 calc R U P A 2
C43B C 0.028(2) 0.5786(14) 0.665(2) 0.042(3) Uani 0.252(2) 1 d G U P A 2
H43B H -0.0097 0.6388 0.6717 0.050 Uiso 0.252(2) 1 calc R U P A 2
C44B C 0.135(2) 0.5891(15) 0.638(2) 0.041(3) Uani 0.252(2) 1 d G U P A 2
N1B N 0.653(5) 0.874(4) 0.592(3) 0.030(3) Uani 0.252(2) 1 d . U P A 2
N2B N 0.351(4) 0.622(3) 0.900(3) 0.033(3) Uani 0.252(2) 1 d . U P A 2
O1B O 0.557(4) 0.998(2) 0.632(2) 0.035(4) Uani 0.252(2) 1 d D U P A 2
O2B O 0.725(3) 0.707(2) 0.588(2) 0.033(4) Uani 0.252(2) 1 d D U P A 2
O3B O 0.449(5) 0.487(3) 0.858(4) 0.033(4) Uani 0.252(2) 1 d D U P A 2
O4B O 0.264(3) 0.773(2) 0.899(2) 0.037(4) Uani 0.252(2) 1 d D U P A 2
S1B S 0.5710(11) 0.6338(9) 0.7464(9) 0.0320(17) Uani 0.252(2) 1 d . U P A 2
S2B S 0.4403(12) 0.8538(10) 0.7734(10) 0.036(2) Uani 0.252(2) 1 d . U P A 2
Br2B Br 0.1342(4) 0.8118(3) 0.6429(4) 0.0596(10) Uani 0.252(2) 1 d . U P A 2
C17B C 0.856(2) 0.8303(15) 0.9203(16) 0.039(2) Uani 0.252(2) 1 d . U P A 2
C18B C 0.773(2) 0.8369(19) 0.9799(19) 0.036(3) Uani 0.252(2) 1 d . U P A 2
C19B C 0.740(5) 0.754(4) 1.031(5) 0.039(4) Uani 0.252(2) 1 d . U P A 2
H19B H 0.7651 0.6875 1.0238 0.047 Uiso 0.252(2) 1 calc R U P A 2
C20B C 0.658(4) 0.779(3) 1.101(4) 0.040(4) Uani 0.252(2) 1 d . U P A 2
H20B H 0.6350 0.7279 1.1416 0.048 Uiso 0.252(2) 1 calc R U P A 2
C21B C 0.622(6) 0.867(5) 1.105(5) 0.040(5) Uani 0.252(2) 1 d . U P A 2
H21B H 0.5776 0.8847 1.1523 0.048 Uiso 0.252(2) 1 calc R U P A 2
C22B C 0.646(4) 0.935(4) 1.043(4) 0.039(4) Uani 0.252(2) 1 d . U P A 2
H22B H 0.6049 0.9939 1.0377 0.046 Uiso 0.252(2) 1 calc R U P A 2
C23B C 0.721(2) 0.9294(19) 0.9876(19) 0.036(3) Uani 0.252(2) 1 d . U P A 2
C24B C 0.7556(19) 1.0139(15) 0.9352(16) 0.037(3) Uani 0.252(2) 1 d . U P A 2
H24B H 0.7214 1.0762 0.9406 0.044 Uiso 0.252(2) 1 calc R U P A 2
C25B C 0.837(3) 1.011(3) 0.876(3) 0.037(3) Uani 0.252(2) 1 d . U P A 2
C26B C 0.877(3) 1.0949(19) 0.8269(19) 0.040(3) Uani 0.252(2) 1 d . U P A 2
H26B H 0.8408 1.1566 0.8283 0.048 Uiso 0.252(2) 1 calc R U P A 2
C27B C 0.960(2) 1.0921(17) 0.7792(19) 0.045(3) Uani 0.252(2) 1 d . U P A 2
H27B H 0.9812 1.1505 0.7460 0.054 Uiso 0.252(2) 1 calc R U P A 2
C28B C 1.018(2) 1.0049(17) 0.7764(19) 0.043(3) Uani 0.252(2) 1 d . U P A 2
H28B H 1.0796 1.0036 0.7429 0.052 Uiso 0.252(2) 1 calc R U P A 2
C29B C 0.985(4) 0.925(3) 0.821(3) 0.041(3) Uani 0.252(2) 1 d . U P A 2
H29B H 1.0292 0.8686 0.8226 0.049 Uiso 0.252(2) 1 calc R U P A 2
C30B C 0.891(3) 0.914(3) 0.868(3) 0.037(3) Uani 0.252(2) 1 d . U P A 2
Br1B Br 0.9274(3) 0.71019(18) 0.9134(2) 0.0512(8) Uani 0.252(2) 1 d . 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
C1A O1A 1.201(3) . ?
C1A N1A 1.389(10) . ?
C1A C2A 1.544(6) . ?
C2A C3A 1.557(6) . ?
C2A C24A 1.582(5) . ?
C2A S2A 1.840(6) . ?
C3A C4A 1.546(6) . ?
C3A C17A 1.584(5) . ?
C3A S1A 1.833(5) . ?
C4A O2A 1.202(3) . ?
C4A N1A 1.360(13) . ?
C5A N1A 1.476(11) . ?
C5A C6A 1.546(12) . ?
C5A C8A 1.551(14) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.564(9) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.524(17) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.203(3) . ?
C9A N2A 1.405(8) . ?
C9A C10A 1.499(7) . ?
C10A C11A 1.335(6) . ?
C10A S1A 1.725(5) . ?
C11A C12A 1.513(7) . ?
C11A S2A 1.733(5) . ?
C12A O4A 1.201(4) . ?
C12A N2A 1.392(11) . ?
C13A N2A 1.442(12) . ?
C13A C14A 1.539(7) . ?
C13A C16A 1.544(7) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.537(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.542(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.515(7) . ?
C17A C30A 1.526(9) . ?
C17A Br1A 1.944(4) . ?
C18A C23A 1.392(8) . ?
C18A C19A 1.401(12) . ?
C19A C20A 1.348(19) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.411(14) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.395(11) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.413(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.514(7) . ?
C24A C25A 1.491(7) . ?
C24A H24A 1.0000 . ?
C25A C26A 1.385(8) . ?
C25A C30A 1.403(11) . ?
C26A C27A 1.389(9) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.383(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.409(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.386(8) . ?
C29A H29A 0.9500 . ?
C31A C44A 1.411(8) . ?
C31A C32A 1.420(6) . ?
C31A Br2A 1.901(5) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.403(7) . ?
C38A C39A 1.405(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.425(8) . ?
C39A C44A 1.441(7) . ?
C40A C41A 1.364(9) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.401(10) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.364(9) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.431(8) . ?
C43A H43A 0.9500 . ?
C1B O1B 1.202(4) . ?
C1B N1B 1.28(4) . ?
C1B C2B 1.51(3) . ?
C2B C3B 1.34(2) . ?
C2B S2B 1.72(2) . ?
C3B C4B 1.51(3) . ?
C3B S1B 1.733(19) . ?
C4B O2B 1.202(4) . ?
C4B N1B 1.51(5) . ?
C5B N1B 1.45(5) . ?
C5B C6B 1.51(5) . ?
C5B C8B 1.53(6) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.54(3) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.68(6) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.202(4) . ?
C9B N2B 1.37(4) . ?
C9B C10B 1.546(6) . ?
C10B C11B 1.56(2) . ?
C10B C38B 1.584(5) . ?
C10B S1B 1.83(2) . ?
C11B C12B 1.546(6) . ?
C11B C31B 1.584(5) . ?
C11B S2B 1.80(2) . ?
C12B O4B 1.202(4) . ?
C12B N2B 1.45(4) . ?
C13B N2B 1.52(5) . ?
C13B C14B 1.538(8) . ?
C13B C16B 1.544(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.538(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.542(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C31B C32B 1.59(2) . ?
C31B C44B 1.59(2) . ?
C31B Br2B 1.952(17) . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.54(2) . ?
C38B C39B 1.56(3) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C17B C30B 1.42(4) . ?
C17B C18B 1.43(3) . ?
C17B Br1B 1.865(18) . ?
C18B C19B 1.39(5) . ?
C18B C23B 1.42(3) . ?
C19B C20B 1.56(8) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.26(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.33(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.30(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.43(3) . ?
C24B C25B 1.40(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.41(4) . ?
C25B C30B 1.49(5) . ?
C26B C27B 1.31(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.40(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.31(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.40(4) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 128.0(7) . . ?
O1A C1A C2A 124.3(6) . . ?
N1A C1A C2A 107.6(5) . . ?
C1A C2A C3A 104.8(3) . . ?
C1A C2A C24A 108.4(4) . . ?
C3A C2A C24A 109.6(3) . . ?
C1A C2A S2A 103.2(3) . . ?
C3A C2A S2A 121.6(3) . . ?
C24A C2A S2A 108.4(3) . . ?
C4A C3A C2A 103.6(3) . . ?
C4A C3A C17A 110.8(4) . . ?
C2A C3A C17A 108.5(3) . . ?
C4A C3A S1A 103.8(4) . . ?
C2A C3A S1A 118.7(3) . . ?
C17A C3A S1A 111.0(3) . . ?
O2A C4A N1A 126.4(7) . . ?
O2A C4A C3A 124.5(6) . . ?
N1A C4A C3A 109.1(4) . . ?
N1A C5A C6A 118.0(10) . . ?
N1A C5A C8A 121.0(11) . . ?
C6A C5A C8A 88.1(7) . . ?
N1A C5A H5A 109.3 . . ?
C6A C5A H5A 109.3 . . ?
C8A C5A H5A 109.3 . . ?
C5A C6A C7A 86.7(6) . . ?
C5A C6A H6A 114.2 . . ?
C7A C6A H6A 114.2 . . ?
C5A C6A H6B 114.2 . . ?
C7A C6A H6B 114.2 . . ?
H6A C6A H6B 111.4 . . ?
C8A C7A C6A 88.4(5) . . ?
C8A C7A H7A 113.9 . . ?
C6A C7A H7A 113.9 . . ?
C8A C7A H7B 113.9 . . ?
C6A C7A H7B 113.9 . . ?
H7A C7A H7B 111.1 . . ?
C7A C8A C5A 87.9(8) . . ?
C7A C8A H8A 114.0 . . ?
C5A C8A H8A 114.0 . . ?
C7A C8A H8B 114.0 . . ?
C5A C8A H8B 114.0 . . ?
H8A C8A H8B 111.2 . . ?
O3A C9A N2A 125.8(8) . . ?
O3A C9A C10A 127.7(9) . . ?
N2A C9A C10A 106.5(6) . . ?
C11A C10A C9A 108.0(4) . . ?
C11A C10A S1A 127.0(4) . . ?
C9A C10A S1A 125.1(4) . . ?
C10A C11A C12A 109.4(4) . . ?
C10A C11A S2A 126.5(4) . . ?
C12A C11A S2A 124.0(4) . . ?
O4A C12A N2A 127.1(7) . . ?
O4A C12A C11A 127.5(7) . . ?
N2A C12A C11A 105.4(5) . . ?
N2A C13A C14A 122.0(7) . . ?
N2A C13A C16A 119.0(7) . . ?
C14A C13A C16A 88.4(4) . . ?
N2A C13A H13A 108.6 . . ?
C14A C13A H13A 108.6 . . ?
C16A C13A H13A 108.6 . . ?
C15A C14A C13A 87.8(4) . . ?
C15A C14A H14A 114.0 . . ?
C13A C14A H14A 114.0 . . ?
C15A C14A H14B 114.0 . . ?
C13A C14A H14B 114.0 . . ?
H14A C14A H14B 111.2 . . ?
C14A C15A C16A 88.5(4) . . ?
C14A C15A H15A 113.9 . . ?
C16A C15A H15A 113.9 . . ?
C14A C15A H15B 113.9 . . ?
C16A C15A H15B 113.9 . . ?
H15A C15A H15B 111.1 . . ?
C15A C16A C13A 87.4(4) . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16B 114.1 . . ?
C13A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C18A C17A C30A 110.4(5) . . ?
C18A C17A C3A 105.0(4) . . ?
C30A C17A C3A 105.7(4) . . ?
C18A C17A Br1A 111.7(3) . . ?
C30A C17A Br1A 111.0(4) . . ?
C3A C17A Br1A 112.8(3) . . ?
C23A C18A C19A 119.4(8) . . ?
C23A C18A C17A 112.7(4) . . ?
C19A C18A C17A 127.7(8) . . ?
C20A C19A C18A 120.0(11) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 121.1(9) . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A H20A 119.5 . . ?
C22A C21A C20A 120.7(11) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 117.1(11) . . ?
C21A C22A H22A 121.4 . . ?
C23A C22A H22A 121.4 . . ?
C18A C23A C22A 121.5(6) . . ?
C18A C23A C24A 113.8(4) . . ?
C22A C23A C24A 124.7(6) . . ?
C25A C24A C23A 109.7(4) . . ?
C25A C24A C2A 106.1(4) . . ?
C23A C24A C2A 104.5(4) . . ?
C25A C24A H24A 112.0 . . ?
C23A C24A H24A 112.0 . . ?
C2A C24A H24A 112.0 . . ?
C26A C25A C30A 120.5(6) . . ?
C26A C25A C24A 125.1(6) . . ?
C30A C25A C24A 114.2(5) . . ?
C25A C26A C27A 119.0(6) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A H26A 120.5 . . ?
C28A C27A C26A 120.6(5) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C27A C28A C29A 121.1(6) . . ?
C27A C28A H28A 119.5 . . ?
C29A C28A H28A 119.5 . . ?
C30A C29A C28A 117.9(7) . . ?
C30A C29A H29A 121.1 . . ?
C28A C29A H29A 121.1 . . ?
C29A C30A C25A 120.9(7) . . ?
C29A C30A C17A 126.6(7) . . ?
C25A C30A C17A 112.2(5) . . ?
C4A N1A C1A 114.8(6) . . ?
C4A N1A C5A 125.1(8) . . ?
C1A N1A C5A 119.9(9) . . ?
C12A N2A C9A 110.6(7) . . ?
C12A N2A C13A 125.0(5) . . ?
C9A N2A C13A 123.2(7) . . ?
C10A S1A C3A 101.1(3) . . ?
C11A S2A C2A 100.2(2) . . ?
C44A C31A C32A 122.5(5) . . ?
C44A C31A Br2A 118.3(4) . . ?
C32A C31A Br2A 119.2(3) . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A C31A 121.9(4) . . ?
C37A C32A C31A 118.1(4) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A C38A 118.8(4) . . ?
C32A C37A C38A 121.1(4) . . ?
C37A C38A C39A 121.1(5) . . ?
C37A C38A H38A 119.5 . . ?
C39A C38A H38A 119.5 . . ?
C38A C39A C40A 121.7(5) . . ?
C38A C39A C44A 119.2(5) . . ?
C40A C39A C44A 119.1(5) . . ?
C41A C40A C39A 120.7(6) . . ?
C41A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
C40A C41A C42A 120.6(6) . . ?
C40A C41A H41A 119.7 . . ?
C42A C41A H41A 119.7 . . ?
C43A C42A C41A 121.0(6) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C42A C43A C44A 121.0(6) . . ?
C42A C43A H43A 119.5 . . ?
C44A C43A H43A 119.5 . . ?
C31A C44A C43A 124.6(5) . . ?
C31A C44A C39A 117.8(5) . . ?
C43A C44A C39A 117.6(5) . . ?
O1B C1B N1B 124(3) . . ?
O1B C1B C2B 124(3) . . ?
N1B C1B C2B 112(2) . . ?
C3B C2B C1B 106.8(16) . . ?
C3B C2B S2B 127.8(14) . . ?
C1B C2B S2B 125.3(14) . . ?
C2B C3B C4B 108.6(16) . . ?
C2B C3B S1B 126.7(15) . . ?
C4B C3B S1B 123.3(15) . . ?
O2B C4B N1B 126(3) . . ?
O2B C4B C3B 130(2) . . ?
N1B C4B C3B 104(2) . . ?
N1B C5B C6B 125(4) . . ?
N1B C5B C8B 118(4) . . ?
C6B C5B C8B 93(3) . . ?
N1B C5B H5B 106.3 . . ?
C6B C5B H5B 106.3 . . ?
C8B C5B H5B 106.3 . . ?
C5B C6B C7B 91(3) . . ?
C5B C6B H6C 113.5 . . ?
C7B C6B H6C 113.5 . . ?
C5B C6B H6D 113.5 . . ?
C7B C6B H6D 113.5 . . ?
H6C C6B H6D 110.8 . . ?
C6B C7B C8B 87(2) . . ?
C6B C7B H7C 114.2 . . ?
C8B C7B H7C 114.2 . . ?
C6B C7B H7D 114.2 . . ?
C8B C7B H7D 114.2 . . ?
H7C C7B H7D 111.4 . . ?
C5B C8B C7B 85(3) . . ?
C5B C8B H8C 114.5 . . ?
C7B C8B H8C 114.5 . . ?
C5B C8B H8D 114.5 . . ?
C7B C8B H8D 114.5 . . ?
H8C C8B H8D 111.6 . . ?
O3B C9B N2B 128(3) . . ?
O3B C9B C10B 123(3) . . ?
N2B C9B C10B 108(2) . . ?
C9B C10B C11B 106.2(15) . . ?
C9B C10B C38B 109.3(17) . . ?
C11B C10B C38B 109.5(14) . . ?
C9B C10B S1B 103.6(18) . . ?
C11B C10B S1B 122.6(12) . . ?
C38B C10B S1B 105.0(13) . . ?
C12B C11B C10B 103.7(14) . . ?
C12B C11B C31B 114.0(17) . . ?
C10B C11B C31B 107.0(14) . . ?
C12B C11B S2B 104.4(17) . . ?
C10B C11B S2B 119.7(13) . . ?
C31B C11B S2B 108.2(12) . . ?
O4B C12B N2B 122(3) . . ?
O4B C12B C11B 129(3) . . ?
N2B C12B C11B 108(2) . . ?
N2B C13B C14B 116(3) . . ?
N2B C13B C16B 118(3) . . ?
C14B C13B C16B 88.4(6) . . ?
N2B C13B H13B 110.8 . . ?
C14B C13B H13B 110.8 . . ?
C16B C13B H13B 110.8 . . ?
C15B C14B C13B 87.9(6) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.5(6) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C15B C16B C13B 87.5(6) . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16D 114.1 . . ?
C13B C16B H16D 114.1 . . ?
H16C C16B H16D 111.2 . . ?
C11B C31B C32B 109.0(14) . . ?
C11B C31B C44B 110.2(16) . . ?
C32B C31B C44B 105.5(16) . . ?
C11B C31B Br2B 114.8(12) . . ?
C32B C31B Br2B 110.9(11) . . ?
C44B C31B Br2B 106.0(13) . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31B 127.6(13) . . ?
C37B C32B C31B 111.6(13) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B C38B 126.2(14) . . ?
C32B C37B C38B 111.7(14) . . ?
C37B C38B C39B 103.5(16) . . ?
C37B C38B C10B 110.7(14) . . ?
C39B C38B C10B 111.5(17) . . ?
C37B C38B H38B 110.3 . . ?
C39B C38B H38B 110.3 . . ?
C10B C38B H38B 110.3 . . ?
C40B C39B C44B 120.0 . . ?
C40B C39B C38B 124.8(16) . . ?
C44B C39B C38B 112.3(17) . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C43B C44B C31B 126.7(17) . . ?
C39B C44B C31B 110.8(17) . . ?
C1B N1B C5B 131(4) . . ?
C1B N1B C4B 109(3) . . ?
C5B N1B C4B 120(3) . . ?
C9B N2B C12B 113(3) . . ?
C9B N2B C13B 120(3) . . ?
C12B N2B C13B 127(3) . . ?
C3B S1B C10B 103.5(9) . . ?
C2B S2B C11B 103.4(11) . . ?
C30B C17B C18B 123(2) . . ?
C30B C17B Br1B 117.4(19) . . ?
C18B C17B Br1B 119.8(15) . . ?
C19B C18B C23B 118(3) . . ?
C19B C18B C17B 122(3) . . ?
C23B C18B C17B 120(2) . . ?
C18B C19B C20B 115(4) . . ?
C18B C19B H19B 122.4 . . ?
C20B C19B H19B 122.4 . . ?
C21B C20B C19B 120(4) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 120(6) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B H21B 120.1 . . ?
C23B C22B C21B 126(5) . . ?
C23B C22B H22B 117.0 . . ?
C21B C22B H22B 117.0 . . ?
C22B C23B C18B 120(3) . . ?
C22B C23B C24B 123(3) . . ?
C18B C23B C24B 118(2) . . ?
C25B C24B C23B 124(2) . . ?
C25B C24B H24B 117.9 . . ?
C23B C24B H24B 117.9 . . ?
C24B C25B C26B 125(3) . . ?
C24B C25B C30B 118(3) . . ?
C26B C25B C30B 117(3) . . ?
C27B C26B C25B 123(2) . . ?
C27B C26B H26B 118.3 . . ?
C25B C26B H26B 118.3 . . ?
C26B C27B C28B 121(2) . . ?
C26B C27B H27B 119.4 . . ?
C28B C27B H27B 119.4 . . ?
C29B C28B C27B 118(2) . . ?
C29B C28B H28B 121.1 . . ?
C27B C28B H28B 121.1 . . ?
C28B C29B C30B 127(3) . . ?
C28B C29B H29B 116.5 . . ?
C30B C29B H29B 116.5 . . ?
C29B C30B C17B 128(3) . . ?
C29B C30B C25B 113(3) . . ?
C17B C30B C25B 117(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
O1A C1A C2A C3A -178.9(7) . . . . ?
N1A C1A C2A C3A -1.1(7) . . . . ?
O1A C1A C2A C24A -62.0(8) . . . . ?
N1A C1A C2A C24A 115.9(6) . . . . ?
O1A C1A C2A S2A 52.8(8) . . . . ?
N1A C1A C2A S2A -129.3(6) . . . . ?
C1A C2A C3A C4A -0.4(5) . . . . ?
C24A C2A C3A C4A -116.5(4) . . . . ?
S2A C2A C3A C4A 115.8(4) . . . . ?
C1A C2A C3A C17A 117.4(4) . . . . ?
C24A C2A C3A C17A 1.3(4) . . . . ?
S2A C2A C3A C17A -126.5(4) . . . . ?
C1A C2A C3A S1A -114.7(4) . . . . ?
C24A C2A C3A S1A 129.1(3) . . . . ?
S2A C2A C3A S1A 1.4(4) . . . . ?
C2A C3A C4A O2A -179.5(6) . . . . ?
C17A C3A C4A O2A 64.4(7) . . . . ?
S1A C3A C4A O2A -54.8(7) . . . . ?
C2A C3A C4A N1A 1.8(7) . . . . ?
C17A C3A C4A N1A -114.4(7) . . . . ?
S1A C3A C4A N1A 126.4(6) . . . . ?
N1A C5A C6A C7A 146.4(9) . . . . ?
C8A C5A C6A C7A 21.9(8) . . . . ?
C5A C6A C7A C8A -22.3(9) . . . . ?
C6A C7A C8A C5A 22.2(8) . . . . ?
N1A C5A C8A C7A -144.3(10) . . . . ?
C6A C5A C8A C7A -22.5(8) . . . . ?
O3A C9A C10A C11A 178.4(10) . . . . ?
N2A C9A C10A C11A -1.1(8) . . . . ?
O3A C9A C10A S1A -2.5(12) . . . . ?
N2A C9A C10A S1A 178.0(6) . . . . ?
C9A C10A C11A C12A 2.5(6) . . . . ?
S1A C10A C11A C12A -176.6(4) . . . . ?
C9A C10A C11A S2A 178.9(4) . . . . ?
S1A C10A C11A S2A -0.2(7) . . . . ?
C10A C11A C12A O4A 177.2(6) . . . . ?
S2A C11A C12A O4A 0.6(9) . . . . ?
C10A C11A C12A N2A -3.0(7) . . . . ?
S2A C11A C12A N2A -179.5(6) . . . . ?
N2A C13A C14A C15A -144.7(7) . . . . ?
C16A C13A C14A C15A -21.0(5) . . . . ?
C13A C14A C15A C16A 21.1(5) . . . . ?
C14A C15A C16A C13A -21.0(6) . . . . ?
N2A C13A C16A C15A 147.1(8) . . . . ?
C14A C13A C16A C15A 21.0(5) . . . . ?
C4A C3A C17A C18A 171.0(4) . . . . ?
C2A C3A C17A C18A 58.0(4) . . . . ?
S1A C3A C17A C18A -74.2(4) . . . . ?
C4A C3A C17A C30A 54.3(6) . . . . ?
C2A C3A C17A C30A -58.7(5) . . . . ?
S1A C3A C17A C30A 169.1(4) . . . . ?
C4A C3A C17A Br1A -67.1(4) . . . . ?
C2A C3A C17A Br1A 179.8(3) . . . . ?
S1A C3A C17A Br1A 47.7(4) . . . . ?
C30A C17A C18A C23A 50.9(6) . . . . ?
C3A C17A C18A C23A -62.5(5) . . . . ?
Br1A C17A C18A C23A 174.9(4) . . . . ?
C30A C17A C18A C19A -133.0(8) . . . . ?
C3A C17A C18A C19A 113.5(8) . . . . ?
Br1A C17A C18A C19A -9.1(8) . . . . ?
C23A C18A C19A C20A -1.3(14) . . . . ?
C17A C18A C19A C20A -177.1(9) . . . . ?
C18A C19A C20A C21A -1.4(17) . . . . ?
C19A C20A C21A C22A 1.5(19) . . . . ?
C20A C21A C22A C23A 0.9(18) . . . . ?
C19A C18A C23A C22A 3.8(10) . . . . ?
C17A C18A C23A C22A -179.8(7) . . . . ?
C19A C18A C23A C24A -174.8(7) . . . . ?
C17A C18A C23A C24A 1.6(6) . . . . ?
C21A C22A C23A C18A -3.6(14) . . . . ?
C21A C22A C23A C24A 174.8(9) . . . . ?
C18A C23A C24A C25A -53.4(6) . . . . ?
C22A C23A C24A C25A 128.0(8) . . . . ?
C18A C23A C24A C2A 60.0(5) . . . . ?
C22A C23A C24A C2A -118.6(7) . . . . ?
C1A C2A C24A C25A -56.8(5) . . . . ?
C3A C2A C24A C25A 57.1(5) . . . . ?
S2A C2A C24A C25A -168.2(4) . . . . ?
C1A C2A C24A C23A -172.7(4) . . . . ?
C3A C2A C24A C23A -58.9(4) . . . . ?
S2A C2A C24A C23A 75.9(4) . . . . ?
C23A C24A C25A C26A -134.0(7) . . . . ?
C2A C24A C25A C26A 113.7(7) . . . . ?
C23A C24A C25A C30A 52.1(7) . . . . ?
C2A C24A C25A C30A -60.3(7) . . . . ?
C30A C25A C26A C27A -0.2(11) . . . . ?
C24A C25A C26A C27A -173.7(6) . . . . ?
C25A C26A C27A C28A 1.0(10) . . . . ?
C26A C27A C28A C29A -1.5(10) . . . . ?
C27A C28A C29A C30A 1.1(11) . . . . ?
C28A C29A C30A C25A -0.3(12) . . . . ?
C28A C29A C30A C17A 172.7(7) . . . . ?
C26A C25A C30A C29A -0.2(12) . . . . ?
C24A C25A C30A C29A 174.1(7) . . . . ?
C26A C25A C30A C17A -174.1(7) . . . . ?
C24A C25A C30A C17A 0.1(9) . . . . ?
C18A C17A C30A C29A 134.4(8) . . . . ?
C3A C17A C30A C29A -112.6(8) . . . . ?
Br1A C17A C30A C29A 10.0(10) . . . . ?
C18A C17A C30A C25A -52.1(7) . . . . ?
C3A C17A C30A C25A 60.9(7) . . . . ?
Br1A C17A C30A C25A -176.5(5) . . . . ?
O2A C4A N1A C1A 178.6(7) . . . . ?
C3A C4A N1A C1A -2.7(11) . . . . ?
O2A C4A N1A C5A -6.1(15) . . . . ?
C3A C4A N1A C5A 172.6(9) . . . . ?
O1A C1A N1A C4A -179.8(8) . . . . ?
C2A C1A N1A C4A 2.4(10) . . . . ?
O1A C1A N1A C5A 4.6(15) . . . . ?
C2A C1A N1A C5A -173.1(9) . . . . ?
C6A C5A N1A C4A -60.5(13) . . . . ?
C8A C5A N1A C4A 45.5(17) . . . . ?
C6A C5A N1A C1A 114.6(10) . . . . ?
C8A C5A N1A C1A -139.4(11) . . . . ?
O4A C12A N2A C9A -177.9(7) . . . . ?
C11A C12A N2A C9A 2.2(9) . . . . ?
O4A C12A N2A C13A -9.9(15) . . . . ?
C11A C12A N2A C13A 170.2(9) . . . . ?
O3A C9A N2A C12A 179.7(10) . . . . ?
C10A C9A N2A C12A -0.8(10) . . . . ?
O3A C9A N2A C13A 11.4(16) . . . . ?
C10A C9A N2A C13A -169.1(8) . . . . ?
C14A C13A N2A C12A 59.5(12) . . . . ?
C16A C13A N2A C12A -48.4(13) . . . . ?
C14A C13A N2A C9A -134.0(9) . . . . ?
C16A C13A N2A C9A 118.1(10) . . . . ?
C11A C10A S1A C3A 39.6(5) . . . . ?
C9A C10A S1A C3A -139.3(5) . . . . ?
C4A C3A S1A C10A -150.8(4) . . . . ?
C2A C3A S1A C10A -36.6(3) . . . . ?
C17A C3A S1A C10A 90.1(3) . . . . ?
C10A C11A S2A C2A -38.0(5) . . . . ?
C12A C11A S2A C2A 137.9(5) . . . . ?
C1A C2A S2A C11A 151.4(3) . . . . ?
C3A C2A S2A C11A 34.4(4) . . . . ?
C24A C2A S2A C11A -93.8(3) . . . . ?
C44A C31A C32A C33A 179.9(5) . . . . ?
Br2A C31A C32A C33A 0.4(5) . . . . ?
C44A C31A C32A C37A 1.1(7) . . . . ?
Br2A C31A C32A C37A -178.3(3) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C31A C32A C33A C34A -178.7(5) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C35A C36A C37A C38A -176.8(5) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C31A C32A C37A C36A 178.8(4) . . . . ?
C33A C32A C37A C38A 176.8(5) . . . . ?
C31A C32A C37A C38A -4.5(5) . . . . ?
C36A C37A C38A C39A -178.7(5) . . . . ?
C32A C37A C38A C39A 4.5(7) . . . . ?
C37A C38A C39A C40A 178.4(5) . . . . ?
C37A C38A C39A C44A -1.0(8) . . . . ?
C38A C39A C40A C41A -176.9(7) . . . . ?
C44A C39A C40A C41A 2.5(9) . . . . ?
C39A C40A C41A C42A -0.4(10) . . . . ?
C40A C41A C42A C43A -0.9(10) . . . . ?
C41A C42A C43A C44A 0.0(10) . . . . ?
C32A C31A C44A C43A -176.0(5) . . . . ?
Br2A C31A C44A C43A 3.5(8) . . . . ?
C32A C31A C44A C39A 2.1(8) . . . . ?
Br2A C31A C44A C39A -178.4(4) . . . . ?
C42A C43A C44A C31A -179.7(7) . . . . ?
C42A C43A C44A C39A 2.1(9) . . . . ?
C38A C39A C44A C31A -2.2(8) . . . . ?
C40A C39A C44A C31A 178.4(6) . . . . ?
C38A C39A C44A C43A 176.1(6) . . . . ?
C40A C39A C44A C43A -3.3(8) . . . . ?
O1B C1B C2B C3B -177(3) . . . . ?
N1B C1B C2B C3B 7(4) . . . . ?
O1B C1B C2B S2B 1(4) . . . . ?
N1B C1B C2B S2B -175(3) . . . . ?
C1B C2B C3B C4B -6(3) . . . . ?
S2B C2B C3B C4B 175.0(19) . . . . ?
C1B C2B C3B S1B -172.9(19) . . . . ?
S2B C2B C3B S1B 9(3) . . . . ?
C2B C3B C4B O2B -173(3) . . . . ?
S1B C3B C4B O2B -7(4) . . . . ?
C2B C3B C4B N1B 4(3) . . . . ?
S1B C3B C4B N1B 171(2) . . . . ?
N1B C5B C6B C7B 145(4) . . . . ?
C8B C5B C6B C7B 18(3) . . . . ?
C5B C6B C7B C8B -16(3) . . . . ?
N1B C5B C8B C7B -149(4) . . . . ?
C6B C5B C8B C7B -16(3) . . . . ?
C6B C7B C8B C5B 16(3) . . . . ?
O3B C9B C10B C11B 179(4) . . . . ?
N2B C9B C10B C11B 3(4) . . . . ?
O3B C9B C10B C38B 61(5) . . . . ?
N2B C9B C10B C38B -115(3) . . . . ?
O3B C9B C10B S1B -51(5) . . . . ?
N2B C9B C10B S1B 133(3) . . . . ?
C9B C10B C11B C12B 1(2) . . . . ?
C38B C10B C11B C12B 118.7(18) . . . . ?
S1B C10B C11B C12B -117.7(17) . . . . ?
C9B C10B C11B C31B -120(2) . . . . ?
C38B C10B C11B C31B -2.1(18) . . . . ?
S1B C10B C11B C31B 121.5(14) . . . . ?
C9B C10B C11B S2B 116.6(19) . . . . ?
C38B C10B C11B S2B -125.5(14) . . . . ?
S1B C10B C11B S2B -1.9(18) . . . . ?
C10B C11B C12B O4B -174(3) . . . . ?
C31B C11B C12B O4B -58(4) . . . . ?
S2B C11B C12B O4B 60(4) . . . . ?
C10B C11B C12B N2B -4(3) . . . . ?
C31B C11B C12B N2B 112(3) . . . . ?
S2B C11B C12B N2B -130(3) . . . . ?
N2B C13B C14B C15B -141(3) . . . . ?
C16B C13B C14B C15B -20.8(16) . . . . ?
C13B C14B C15B C16B 20.8(16) . . . . ?
C14B C15B C16B C13B -20.7(16) . . . . ?
N2B C13B C16B C15B 140(3) . . . . ?
C14B C13B C16B C15B 20.7(16) . . . . ?
C12B C11B C31B C32B -170.3(17) . . . . ?
C10B C11B C31B C32B -56.2(17) . . . . ?
S2B C11B C31B C32B 74.0(15) . . . . ?
C12B C11B C31B C44B -55(2) . . . . ?
C10B C11B C31B C44B 59.1(19) . . . . ?
S2B C11B C31B C44B -170.6(15) . . . . ?
C12B C11B C31B Br2B 64.6(19) . . . . ?
C10B C11B C31B Br2B 178.6(11) . . . . ?
S2B C11B C31B Br2B -51.1(15) . . . . ?
C11B C31B C32B C33B -105.1(16) . . . . ?
C44B C31B C32B C33B 136.5(16) . . . . ?
Br2B C31B C32B C33B 22.2(19) . . . . ?
C11B C31B C32B C37B 64.3(16) . . . . ?
C44B C31B C32B C37B -54.1(17) . . . . ?
Br2B C31B C32B C37B -168.4(10) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C31B C32B C33B C34B 168.6(18) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C35B C36B C37B C38B -162.1(18) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C31B C32B C37B C36B -170.3(16) . . . . ?
C33B C32B C37B C38B 164.5(16) . . . . ?
C31B C32B C37B C38B -5.8(16) . . . . ?
C36B C37B C38B C39B -132.4(16) . . . . ?
C32B C37B C38B C39B 64.2(17) . . . . ?
C36B C37B C38B C10B 108.0(17) . . . . ?
C32B C37B C38B C10B -55.4(18) . . . . ?
C9B C10B C38B C37B 175.2(19) . . . . ?
C11B C10B C38B C37B 59.2(19) . . . . ?
S1B C10B C38B C37B -74.2(16) . . . . ?
C9B C10B C38B C39B 60(2) . . . . ?
C11B C10B C38B C39B -55.5(19) . . . . ?
S1B C10B C38B C39B 171.2(14) . . . . ?
C37B C38B C39B C40B 137.3(16) . . . . ?
C10B C38B C39B C40B -103.6(19) . . . . ?
C37B C38B C39B C44B -62.1(17) . . . . ?
C10B C38B C39B C44B 56.9(18) . . . . ?
C44B C39B C40B C41B 0.0 . . . . ?
C38B C39B C40B C41B 159(2) . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C39B 0.0 . . . . ?
C42B C43B C44B C31B -161(2) . . . . ?
C40B C39B C44B C43B 0.0 . . . . ?
C38B C39B C44B C43B -162(2) . . . . ?
C40B C39B C44B C31B 163(2) . . . . ?
C38B C39B C44B C31B 1.8(17) . . . . ?
C11B C31B C44B C43B 100.4(19) . . . . ?
C32B C31B C44B C43B -142.0(16) . . . . ?
Br2B C31B C44B C43B -24(2) . . . . ?
C11B C31B C44B C39B -61.6(18) . . . . ?
C32B C31B C44B C39B 55.9(17) . . . . ?
Br2B C31B C44B C39B 173.6(11) . . . . ?
O1B C1B N1B C5B -7(7) . . . . ?
C2B C1B N1B C5B 169(5) . . . . ?
O1B C1B N1B C4B -180(3) . . . . ?
C2B C1B N1B C4B -4(4) . . . . ?
C6B C5B N1B C1B 131(5) . . . . ?
C8B C5B N1B C1B -113(5) . . . . ?
C6B C5B N1B C4B -58(6) . . . . ?
C8B C5B N1B C4B 59(6) . . . . ?
O2B C4B N1B C1B 178(3) . . . . ?
C3B C4B N1B C1B 0(4) . . . . ?
O2B C4B N1B C5B 4(6) . . . . ?
C3B C4B N1B C5B -174(4) . . . . ?
O3B C9B N2B C12B 179(5) . . . . ?
C10B C9B N2B C12B -6(5) . . . . ?
O3B C9B N2B C13B -6(7) . . . . ?
C10B C9B N2B C13B 170(3) . . . . ?
O4B C12B N2B C9B 177(3) . . . . ?
C11B C12B N2B C9B 7(5) . . . . ?
O4B C12B N2B C13B 2(6) . . . . ?
C11B C12B N2B C13B -169(4) . . . . ?
C14B C13B N2B C9B -123(4) . . . . ?
C16B C13B N2B C9B 134(4) . . . . ?
C14B C13B N2B C12B 52(5) . . . . ?
C16B C13B N2B C12B -51(5) . . . . ?
C2B C3B S1B C10B 25(2) . . . . ?
C4B C3B S1B C10B -140(2) . . . . ?
C9B C10B S1B C3B -146.0(15) . . . . ?
C11B C10B S1B C3B -26.2(16) . . . . ?
C38B C10B S1B C3B 99.3(13) . . . . ?
C3B C2B S2B C11B -38(2) . . . . ?
C1B C2B S2B C11B 144(2) . . . . ?
C12B C11B S2B C2B 146.8(15) . . . . ?
C10B C11B S2B C2B 31.4(15) . . . . ?
C31B C11B S2B C2B -91.4(14) . . . . ?
C30B C17B C18B C19B -180(4) . . . . ?
Br1B C17B C18B C19B -2(4) . . . . ?
C30B C17B C18B C23B 0(4) . . . . ?
Br1B C17B C18B C23B 178.4(17) . . . . ?
C23B C18B C19B C20B -6(6) . . . . ?
C17B C18B C19B C20B 175(3) . . . . ?
C18B C19B C20B C21B 3(7) . . . . ?
C19B C20B C21B C22B 5(8) . . . . ?
C20B C21B C22B C23B -11(9) . . . . ?
C21B C22B C23B C18B 8(7) . . . . ?
C21B C22B C23B C24B -171(5) . . . . ?
C19B C18B C23B C22B 1(5) . . . . ?
C17B C18B C23B C22B -179(3) . . . . ?
C19B C18B C23B C24B 180(3) . . . . ?
C17B C18B C23B C24B -1(3) . . . . ?
C22B C23B C24B C25B 179(4) . . . . ?
C18B C23B C24B C25B 0(4) . . . . ?
C23B C24B C25B C26B -178(3) . . . . ?
C23B C24B C25B C30B 0(4) . . . . ?
C24B C25B C26B C27B 175(3) . . . . ?
C30B C25B C26B C27B -3(4) . . . . ?
C25B C26B C27B C28B -1(4) . . . . ?
C26B C27B C28B C29B 1(4) . . . . ?
C27B C28B C29B C30B 4(5) . . . . ?
C28B C29B C30B C17B -178(3) . . . . ?
C28B C29B C30B C25B -8(6) . . . . ?
C18B C17B C30B C29B 169(3) . . . . ?
Br1B C17B C30B C29B -8(5) . . . . ?
C18B C17B C30B C25B 0(4) . . . . ?
Br1B C17B C30B C25B -178(2) . . . . ?
C24B C25B C30B C29B -171(3) . . . . ?
C26B C25B C30B C29B 7(4) . . . . ?
C24B C25B C30B C17B 0(4) . . . . ?
C26B C25B C30B C17B 178(3) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 
'Crystallisation of starting materials from dichloromethane followed by thermal solid-state reaction'
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# 
# 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_D4Br_2h
_database_code_depnum_ccdc_archive 'CCDC 1503007'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.34(C30 H23 Br N2 O4 S2), 0.66(C16 H14 N2 O4 S2), 1.66(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.6501(4)
_cell_length_b                   9.6910(4)
_cell_length_c                   11.4533(5)
_cell_angle_alpha                93.968(3)
_cell_angle_beta                 109.971(3)
_cell_angle_gamma                91.879(2)
_cell_volume                     898.58(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8063
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.38

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    2.422
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_process_details   
;
Face indexed absorption corrections
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10782
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3159
_reflns_number_gt                2726
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+4.7605P] 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         3159
_refine_ls_number_parameters     478
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.148
_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
C1A C 0.480(3) 0.779(2) 0.4159(19) 0.014(3) Uani 0.330(2) 1 d D U P A -1
C2A C 0.508(2) 0.637(2) 0.4634(15) 0.013(2) Uani 0.330(2) 1 d D U P A -1
C3A C 0.366(3) 0.559(2) 0.4147(18) 0.016(3) Uani 0.330(2) 1 d D U P A -1
C4A C 0.240(3) 0.648(3) 0.3336(19) 0.027(4) Uani 0.330(2) 1 d D U P A -1
C5A C 0.220(3) 0.902(3) 0.304(3) 0.019(3) Uani 0.330(2) 1 d D U P A -1
H5A H 0.2990 0.9847 0.3248 0.023 Uiso 0.330(2) 1 calc R U P A -1
C6A C 0.097(3) 0.909(3) 0.171(3) 0.019(4) Uani 0.330(2) 1 d D U P A -1
H6A H 0.0407 0.8185 0.1307 0.023 Uiso 0.330(2) 1 calc R U P A -1
H6B H 0.1429 0.9573 0.1159 0.023 Uiso 0.330(2) 1 calc R U P A -1
C7A C -0.004(3) 1.000(3) 0.230(3) 0.018(4) Uani 0.330(2) 1 d D U P A -1
H7A H 0.0216 1.1004 0.2333 0.022 Uiso 0.330(2) 1 calc R U P A -1
H7B H -0.1246 0.9772 0.1944 0.022 Uiso 0.330(2) 1 calc R U P A -1
C8A C 0.081(4) 0.936(3) 0.354(3) 0.019(4) Uani 0.330(2) 1 d D U P A -1
H8A H 0.1144 1.0039 0.4285 0.023 Uiso 0.330(2) 1 calc R U P A -1
H8B H 0.0193 0.8538 0.3671 0.023 Uiso 0.330(2) 1 calc R U P A -1
N1A N 0.315(3) 0.780(3) 0.342(4) 0.020(4) Uani 0.330(2) 1 d D U P A -1
O1A O 0.589(3) 0.869(2) 0.438(3) 0.015(3) Uani 0.330(2) 1 d D U P A -1
O2A O 0.100(3) 0.612(5) 0.269(4) 0.021(5) Uani 0.330(2) 1 d D U P A -1
C9A C 0.525(3) 0.214(3) 0.574(2) 0.022(3) Uani 0.330(2) 1 d D U P A -1
C10A C 0.512(2) 0.359(3) 0.5327(17) 0.021(3) Uani 0.330(2) 1 d D U P A -1
C11A C 0.656(3) 0.433(2) 0.5832(19) 0.019(3) Uani 0.330(2) 1 d D U P A -1
C12A C 0.780(3) 0.341(3) 0.664(2) 0.022(3) Uani 0.330(2) 1 d D U P A -1
C13A C 0.768(4) 0.084(3) 0.678(3) 0.025(4) Uani 0.330(2) 1 d D U P A -1
H13A H 0.6787 0.0082 0.6518 0.030 Uiso 0.330(2) 1 calc R U P A -1
C14A C 0.876(5) 0.067(4) 0.813(2) 0.025(4) Uani 0.330(2) 1 d D U P A -1
H14A H 0.8173 0.0205 0.8616 0.029 Uiso 0.330(2) 1 calc R U P A -1
H14B H 0.9363 0.1540 0.8592 0.029 Uiso 0.330(2) 1 calc R U P A -1
C15A C 0.979(4) -0.029(2) 0.760(3) 0.025(5) Uani 0.330(2) 1 d D U P A -1
H15A H 1.0993 -0.0104 0.8014 0.030 Uiso 0.330(2) 1 calc R U P A -1
H15B H 0.9469 -0.1284 0.7559 0.030 Uiso 0.330(2) 1 calc R U P A -1
C16A C 0.908(5) 0.035(3) 0.635(3) 0.024(4) Uani 0.330(2) 1 d D U P A -1
H16A H 0.9797 0.1118 0.6245 0.028 Uiso 0.330(2) 1 calc R U P A -1
H16B H 0.8726 -0.0332 0.5618 0.028 Uiso 0.330(2) 1 calc R U P A -1
N2A N 0.691(3) 0.215(3) 0.649(5) 0.023(4) Uani 0.330(2) 1 d D U P A -1
O3A O 0.416(4) 0.124(3) 0.546(2) 0.024(4) Uani 0.330(2) 1 d D U P A -1
O4A O 0.926(3) 0.370(4) 0.715(5) 0.023(6) Uani 0.330(2) 1 d D U P A -1
S1A S 0.316(2) 0.389(2) 0.4320(16) 0.016(2) Uani 0.330(2) 1 d D U P A -1
S2A S 0.703(2) 0.604(2) 0.5642(15) 0.019(2) Uani 0.330(2) 1 d D U P A -1
C17A C 0.3969(8) 0.4122(6) 0.1410(6) 0.0274(14) Uani 0.830(2) 1 d . . P B -1
C18A C 0.5357(7) 0.3596(6) 0.2231(6) 0.0249(14) Uani 0.830(2) 1 d D . P B -1
C19A C 0.5417(8) 0.2238(6) 0.2596(7) 0.0311(17) Uani 0.830(2) 1 d D . P B -1
H19A H 0.4443 0.1643 0.2303 0.037 Uiso 0.830(2) 1 calc R U P B -1
C20A C 0.6827(9) 0.1758(6) 0.3355(9) 0.0373(19) Uani 0.830(2) 1 d D . P B -1
H20A H 0.6844 0.0830 0.3576 0.045 Uiso 0.830(2) 1 calc R U P B -1
C21A C 0.8284(9) 0.2645(8) 0.3821(9) 0.040(2) Uani 0.830(2) 1 d D . P B -1
H21A H 0.9272 0.2305 0.4355 0.048 Uiso 0.830(2) 1 calc R U P B -1
C22A C 0.8282(8) 0.3972(7) 0.3513(7) 0.0323(19) Uani 0.830(2) 1 d D . P B -1
H22A H 0.9267 0.4552 0.3836 0.039 Uiso 0.830(2) 1 calc R U P B -1
C23A C 0.6831(8) 0.4500(6) 0.2719(6) 0.0267(15) Uani 0.830(2) 1 d D . P B -1
C24A C 0.6789(8) 0.5867(6) 0.2398(6) 0.0279(14) Uani 0.830(2) 1 d . . P B -1
H24A H 0.7754 0.6466 0.2751 0.033 Uiso 0.830(2) 1 calc R U P B -1
C25A C 0.5386(10) 0.6377(8) 0.1582(6) 0.0266(17) Uani 0.830(2) 1 d . . P B -1
C26A C 0.5371(14) 0.7784(8) 0.1234(8) 0.038(2) Uani 0.830(2) 1 d . . P B -1
H26A H 0.6314 0.8404 0.1606 0.046 Uiso 0.830(2) 1 calc R U P B -1
C27A C 0.4005(10) 0.8212(8) 0.0375(7) 0.0433(19) Uani 0.830(2) 1 d . . P B -1
H27A H 0.4003 0.9135 0.0145 0.052 Uiso 0.830(2) 1 calc R U P B -1
C28A C 0.2601(10) 0.7329(8) -0.0178(7) 0.0382(18) Uani 0.830(2) 1 d . . P B -1
H28A H 0.1675 0.7665 -0.0789 0.046 Uiso 0.830(2) 1 calc R U P B -1
C29A C 0.2505(10) 0.5996(13) 0.0125(8) 0.035(3) Uani 0.830(2) 1 d . . P B -1
H29A H 0.1524 0.5422 -0.0253 0.042 Uiso 0.830(2) 1 calc R U P B -1
C30A C 0.3936(12) 0.5477(10) 0.1038(7) 0.0277(17) Uani 0.830(2) 1 d . . P B -1
Br1A Br 0.2020(1) 0.29412(9) 0.07256(10) 0.0471(3) Uani 0.830(2) 1 d . . P B -1
C1B C 0.500(4) 0.771(3) 0.406(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C2B C 0.548(3) 0.622(3) 0.414(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C3B C 0.376(4) 0.535(2) 0.352(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C4B C 0.250(5) 0.644(4) 0.333(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C5B C 0.259(5) 0.905(5) 0.312(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H5B H 0.3461 0.9823 0.3391 0.036 Uiso 0.170(2) 1 calc R U P A -2
C6B C 0.161(5) 0.906(5) 0.173(3) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H6C H 0.1137 0.8138 0.1313 0.036 Uiso 0.170(2) 1 calc R U P A -2
H6D H 0.2212 0.9535 0.1260 0.036 Uiso 0.170(2) 1 calc R U P A -2
C7B C 0.039(5) 0.995(5) 0.208(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H7C H -0.0781 0.9643 0.1632 0.036 Uiso 0.170(2) 1 calc R U P A -2
H7D H 0.0574 1.0958 0.2033 0.036 Uiso 0.170(2) 1 calc R U P A -2
C8B C 0.107(7) 0.950(7) 0.341(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H8C H 0.1299 1.0275 0.4070 0.036 Uiso 0.170(2) 1 calc R U P A -2
H8D H 0.0404 0.8731 0.3567 0.036 Uiso 0.170(2) 1 calc R U P A -2
N1B N 0.330(5) 0.776(5) 0.357(6) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
O1B O 0.565(7) 0.886(4) 0.426(5) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
O2B O 0.104(5) 0.620(9) 0.303(5) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C9B C 0.547(4) 0.214(3) 0.579(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C10B C 0.490(2) 0.353(3) 0.5357(12) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C11B C 0.631(3) 0.433(4) 0.5830(16) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C12B C 0.773(5) 0.350(4) 0.654(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C13B C 0.785(6) 0.086(6) 0.696(6) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H13B H 0.7038 0.0062 0.6559 0.036 Uiso 0.170(2) 1 calc R U P A -2
C14B C 0.875(9) 0.062(7) 0.833(5) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H14C H 0.8109 0.0014 0.8690 0.036 Uiso 0.170(2) 1 calc R U P A -2
H14D H 0.9192 0.1480 0.8883 0.036 Uiso 0.170(2) 1 calc R U P A -2
C15B C 1.002(7) -0.013(7) 0.791(5) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H15C H 1.1180 0.0127 0.8443 0.036 Uiso 0.170(2) 1 calc R U P A -2
H15D H 0.9816 -0.1148 0.7768 0.036 Uiso 0.170(2) 1 calc R U P A -2
C16B C 0.945(6) 0.062(7) 0.671(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H16C H 1.0121 0.1475 0.6739 0.036 Uiso 0.170(2) 1 calc R U P A -2
H16D H 0.9302 0.0008 0.5940 0.036 Uiso 0.170(2) 1 calc R U P A -2
N2B N 0.714(4) 0.214(5) 0.648(3) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
O3B O 0.450(5) 0.114(4) 0.553(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
O4B O 0.916(6) 0.388(9) 0.707(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
S1B S 0.306(2) 0.4222(16) 0.4498(16) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
S2B S 0.678(4) 0.607(4) 0.578(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C17B C 0.386(4) 0.445(3) 0.227(2) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C18B C 0.5432(19) 0.3564(18) 0.2772(18) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C19B C 0.564(2) 0.2135(16) 0.282(3) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H19B H 0.4698 0.1504 0.2497 0.036 Uiso 0.170(2) 1 calc R U P A -2
C20B C 0.715(2) 0.1635(15) 0.332(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H20B H 0.7253 0.0665 0.3355 0.036 Uiso 0.170(2) 1 calc R U P A -2
C21B C 0.856(2) 0.2564(19) 0.379(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H21B H 0.9619 0.2210 0.4144 0.036 Uiso 0.170(2) 1 calc R U P A -2
C22B C 0.8431(19) 0.3952(18) 0.374(4) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H22B H 0.9393 0.4559 0.4069 0.036 Uiso 0.170(2) 1 calc R U P A -2
C23B C 0.688(2) 0.4503(15) 0.322(3) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
C24B C 0.655(4) 0.597(3) 0.319(3) 0.030(2) Uiso 0.170(2) 1 d D U P A -2
H24B H 0.7598 0.6562 0.3497 0.036 Uiso 0.170(2) 1 calc R U P A -2
C25B C 0.545(5) 0.638(4) 0.200(4) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
C26B C 0.564(7) 0.740(6) 0.135(5) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
H26B H 0.6645 0.7943 0.1718 0.036 Uiso 0.170(2) 1 calc R U P A -2
C27B C 0.471(5) 0.780(3) 0.031(3) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
H27B H 0.4982 0.8572 -0.0071 0.036 Uiso 0.170(2) 1 calc R U P A -2
C28B C 0.316(5) 0.693(4) -0.024(3) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
H28B H 0.2364 0.7106 -0.1016 0.036 Uiso 0.170(2) 1 calc R U P A -2
C29B C 0.292(7) 0.595(7) 0.034(6) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
H29B H 0.1905 0.5416 -0.0041 0.036 Uiso 0.170(2) 1 calc R U P A -2
C30B C 0.379(7) 0.558(5) 0.132(5) 0.030(2) Uiso 0.170(2) 1 d . U P A -2
Br1B Br 0.1818(5) 0.3298(4) 0.1450(4) 0.0391(12) Uani 0.170(2) 1 d . . 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
C1A O1A 1.208(10) . ?
C1A N1A 1.391(10) . ?
C1A C2A 1.508(10) . ?
C2A C3A 1.343(10) . ?
C2A S2A 1.740(8) . ?
C3A C4A 1.508(10) . ?
C3A S1A 1.739(7) . ?
C4A O2A 1.204(10) . ?
C4A N1A 1.395(10) . ?
C5A N1A 1.464(10) . ?
C5A C8A 1.535(10) . ?
C5A C6A 1.540(9) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.542(10) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.540(9) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.209(10) . ?
C9A N2A 1.392(10) . ?
C9A C10A 1.508(10) . ?
C10A C11A 1.339(10) . ?
C10A S1A 1.741(8) . ?
C11A C12A 1.515(10) . ?
C11A S2A 1.737(8) . ?
C12A O4A 1.205(10) . ?
C12A N2A 1.395(10) . ?
C13A N2A 1.463(10) . ?
C13A C16A 1.531(10) . ?
C13A C14A 1.532(10) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.541(10) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.534(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.386(9) . ?
C17A C30A 1.406(11) . ?
C17A Br1A 1.901(6) . ?
C18A C19A 1.405(8) . ?
C18A C23A 1.441(8) . ?
C19A C20A 1.353(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.420(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.357(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.411(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.397(8) . ?
C24A C25A 1.385(9) . ?
C24A H24A 0.9500 . ?
C25A C30A 1.429(13) . ?
C25A C26A 1.446(10) . ?
C26A C27A 1.353(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.393(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.368(16) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.452(13) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.204(11) . ?
C1B N1B 1.392(11) . ?
C1B C2B 1.512(11) . ?
C2B C3B 1.59(4) . ?
C2B C24B 1.653(11) . ?
C2B S2B 1.855(11) . ?
C3B C4B 1.512(11) . ?
C3B C17B 1.657(10) . ?
C3B S1B 1.847(10) . ?
C4B O2B 1.204(11) . ?
C4B N1B 1.394(11) . ?
C5B N1B 1.462(11) . ?
C5B C6B 1.529(10) . ?
C5B C8B 1.530(10) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.529(10) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.531(10) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.206(11) . ?
C9B N2B 1.391(11) . ?
C9B C10B 1.510(11) . ?
C10B C11B 1.341(11) . ?
C10B S1B 1.740(9) . ?
C11B C12B 1.510(11) . ?
C11B S2B 1.739(9) . ?
C12B O4B 1.203(11) . ?
C12B N2B 1.392(11) . ?
C13B N2B 1.461(11) . ?
C13B C16B 1.532(11) . ?
C13B C14B 1.534(11) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.536(10) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.533(11) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C30B 1.59(6) . ?
C17B C18B 1.59(3) . ?
C17B Br1B 1.96(3) . ?
C18B C19B 1.405(8) . ?
C18B C23B 1.442(8) . ?
C19B C20B 1.353(9) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.420(9) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.357(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.411(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.46(3) . ?
C24B C25B 1.46(5) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.32(7) . ?
C25B C30B 1.54(8) . ?
C26B C27B 1.29(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.48(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.25(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.20(10) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 129(3) . . ?
O1A C1A C2A 123(3) . . ?
N1A C1A C2A 107.5(18) . . ?
C3A C2A C1A 108.3(14) . . ?
C3A C2A S2A 132.8(19) . . ?
C1A C2A S2A 118.9(15) . . ?
C2A C3A C4A 107.4(16) . . ?
C2A C3A S1A 131.2(19) . . ?
C4A C3A S1A 121.4(18) . . ?
O2A C4A N1A 125(3) . . ?
O2A C4A C3A 127(3) . . ?
N1A C4A C3A 108(2) . . ?
N1A C5A C8A 121(3) . . ?
N1A C5A C6A 122(3) . . ?
C8A C5A C6A 88.6(7) . . ?
N1A C5A H5A 108.0 . . ?
C8A C5A H5A 108.0 . . ?
C6A C5A H5A 108.0 . . ?
C5A C6A C7A 86.9(6) . . ?
C5A C6A H6A 114.2 . . ?
C7A C6A H6A 114.2 . . ?
C5A C6A H6B 114.2 . . ?
C7A C6A H6B 114.2 . . ?
H6A C6A H6B 111.3 . . ?
C8A C7A C6A 88.4(6) . . ?
C8A C7A H7A 113.9 . . ?
C6A C7A H7A 113.9 . . ?
C8A C7A H7B 113.9 . . ?
C6A C7A H7B 113.9 . . ?
H7A C7A H7B 111.1 . . ?
C5A C8A C7A 87.1(6) . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C1A N1A C4A 109(2) . . ?
C1A N1A C5A 127(3) . . ?
C4A N1A C5A 122(2) . . ?
O3A C9A N2A 131(3) . . ?
O3A C9A C10A 126(3) . . ?
N2A C9A C10A 102.2(19) . . ?
C11A C10A C9A 111.0(16) . . ?
C11A C10A S1A 136.0(19) . . ?
C9A C10A S1A 113.0(16) . . ?
C10A C11A C12A 108.2(16) . . ?
C10A C11A S2A 128.3(17) . . ?
C12A C11A S2A 123.4(16) . . ?
O4A C12A N2A 130(3) . . ?
O4A C12A C11A 126(2) . . ?
N2A C12A C11A 103.3(19) . . ?
N2A C13A C16A 124(3) . . ?
N2A C13A C14A 118(3) . . ?
C16A C13A C14A 89.3(6) . . ?
N2A C13A H13A 107.8 . . ?
C16A C13A H13A 107.8 . . ?
C14A C13A H13A 107.8 . . ?
C13A C14A C15A 87.3(6) . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C16A C15A C14A 88.8(6) . . ?
C16A C15A H15A 113.8 . . ?
C14A C15A H15A 113.8 . . ?
C16A C15A H15B 113.8 . . ?
C14A C15A H15B 113.8 . . ?
H15A C15A H15B 111.1 . . ?
C13A C16A C15A 87.6(7) . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.2 . . ?
C9A N2A C12A 115(2) . . ?
C9A N2A C13A 120(3) . . ?
C12A N2A C13A 123(3) . . ?
C3A S1A C10A 94.7(14) . . ?
C11A S2A C2A 96.9(13) . . ?
C18A C17A C30A 123.4(7) . . ?
C18A C17A Br1A 118.4(4) . . ?
C30A C17A Br1A 118.2(6) . . ?
C17A C18A C19A 124.0(5) . . ?
C17A C18A C23A 117.4(5) . . ?
C19A C18A C23A 118.5(5) . . ?
C20A C19A C18A 121.6(5) . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C19A C20A C21A 119.8(5) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C22A C21A C20A 120.8(6) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 120.6(6) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 121.8(6) . . ?
C24A C23A C18A 119.5(5) . . ?
C22A C23A C18A 118.6(5) . . ?
C25A C24A C23A 122.1(6) . . ?
C25A C24A H24A 118.9 . . ?
C23A C24A H24A 118.9 . . ?
C24A C25A C30A 119.2(7) . . ?
C24A C25A C26A 121.6(8) . . ?
C30A C25A C26A 119.2(7) . . ?
C27A C26A C25A 119.5(9) . . ?
C27A C26A H26A 120.2 . . ?
C25A C26A H26A 120.2 . . ?
C26A C27A C28A 121.5(7) . . ?
C26A C27A H27A 119.2 . . ?
C28A C27A H27A 119.2 . . ?
C29A C28A C27A 122.4(7) . . ?
C29A C28A H28A 118.8 . . ?
C27A C28A H28A 118.8 . . ?
C28A C29A C30A 118.6(9) . . ?
C28A C29A H29A 120.7 . . ?
C30A C29A H29A 120.7 . . ?
C17A C30A C25A 118.2(8) . . ?
C17A C30A C29A 123.1(9) . . ?
C25A C30A C29A 118.7(9) . . ?
O1B C1B N1B 110(4) . . ?
O1B C1B C2B 139(4) . . ?
N1B C1B C2B 110(3) . . ?
C1B C2B C3B 103(2) . . ?
C1B C2B C24B 106(3) . . ?
C3B C2B C24B 107.6(19) . . ?
C1B C2B S2B 106(3) . . ?
C3B C2B S2B 121.1(19) . . ?
C24B C2B S2B 111(2) . . ?
C4B C3B C2B 104(2) . . ?
C4B C3B C17B 118(2) . . ?
C2B C3B C17B 106(2) . . ?
C4B C3B S1B 99.9(19) . . ?
C2B C3B S1B 118.5(17) . . ?
C17B C3B S1B 110.5(18) . . ?
O2B C4B N1B 125(5) . . ?
O2B C4B C3B 125(6) . . ?
N1B C4B C3B 110(3) . . ?
N1B C5B C6B 118(4) . . ?
N1B C5B C8B 119(4) . . ?
C6B C5B C8B 89.3(7) . . ?
N1B C5B H5B 109.8 . . ?
C6B C5B H5B 109.8 . . ?
C8B C5B H5B 109.8 . . ?
C5B C6B C7B 87.9(7) . . ?
C5B C6B H6C 114.0 . . ?
C7B C6B H6C 114.0 . . ?
C5B C6B H6D 114.0 . . ?
C7B C6B H6D 114.0 . . ?
H6C C6B H6D 111.2 . . ?
C6B C7B C8B 89.3(8) . . ?
C6B C7B H7C 113.8 . . ?
C8B C7B H7C 113.8 . . ?
C6B C7B H7D 113.8 . . ?
C8B C7B H7D 113.8 . . ?
H7C C7B H7D 111.0 . . ?
C5B C8B C7B 87.8(7) . . ?
C5B C8B H8C 114.0 . . ?
C7B C8B H8C 114.0 . . ?
C5B C8B H8D 114.0 . . ?
C7B C8B H8D 114.0 . . ?
H8C C8B H8D 111.2 . . ?
C1B N1B C4B 112(3) . . ?
C1B N1B C5B 119(3) . . ?
C4B N1B C5B 127(3) . . ?
O3B C9B N2B 125(4) . . ?
O3B C9B C10B 120(4) . . ?
N2B C9B C10B 114(3) . . ?
C11B C10B C9B 101(2) . . ?
C11B C10B S1B 121(3) . . ?
C9B C10B S1B 137(2) . . ?
C10B C11B C12B 112(3) . . ?
C10B C11B S2B 133(3) . . ?
C12B C11B S2B 116(2) . . ?
O4B C12B N2B 123(5) . . ?
O4B C12B C11B 129(6) . . ?
N2B C12B C11B 108(4) . . ?
N2B C13B C16B 112(4) . . ?
N2B C13B C14B 127(5) . . ?
C16B C13B C14B 89.0(8) . . ?
N2B C13B H13B 109.1 . . ?
C16B C13B H13B 109.1 . . ?
C14B C13B H13B 109.1 . . ?
C13B C14B C15B 87.4(7) . . ?
C13B C14B H14C 114.1 . . ?
C15B C14B H14C 114.1 . . ?
C13B C14B H14D 114.1 . . ?
C15B C14B H14D 114.1 . . ?
H14C C14B H14D 111.3 . . ?
C16B C15B C14B 88.9(8) . . ?
C16B C15B H15C 113.8 . . ?
C14B C15B H15C 113.8 . . ?
C16B C15B H15D 113.8 . . ?
C14B C15B H15D 113.8 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.5(7) . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16D 114.1 . . ?
C15B C16B H16D 114.1 . . ?
H16C C16B H16D 111.2 . . ?
C9B N2B C12B 105(3) . . ?
C9B N2B C13B 120(3) . . ?
C12B N2B C13B 135(4) . . ?
C10B S1B C3B 101.4(16) . . ?
C11B S2B C2B 97.3(19) . . ?
C30B C17B C18B 121(2) . . ?
C30B C17B C3B 103.9(18) . . ?
C18B C17B C3B 105.1(18) . . ?
C30B C17B Br1B 103(3) . . ?
C18B C17B Br1B 113.1(16) . . ?
C3B C17B Br1B 110.3(18) . . ?
C19B C18B C23B 118.5(5) . . ?
C19B C18B C17B 133.1(16) . . ?
C23B C18B C17B 108.4(15) . . ?
C20B C19B C18B 121.6(6) . . ?
C20B C19B H19B 119.2 . . ?
C18B C19B H19B 119.2 . . ?
C19B C20B C21B 119.8(6) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C22B C21B C20B 120.8(6) . . ?
C22B C21B H21B 119.6 . . ?
C20B C21B H21B 119.6 . . ?
C21B C22B C23B 120.6(6) . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B H22B 119.7 . . ?
C22B C23B C18B 118.6(5) . . ?
C22B C23B C24B 126.2(17) . . ?
C18B C23B C24B 114.8(17) . . ?
C23B C24B C25B 116(2) . . ?
C23B C24B C2B 105(2) . . ?
C25B C24B C2B 103.7(18) . . ?
C23B C24B H24B 110.8 . . ?
C25B C24B H24B 110.8 . . ?
C2B C24B H24B 110.8 . . ?
C26B C25B C24B 130(5) . . ?
C26B C25B C30B 110(5) . . ?
C24B C25B C30B 120(4) . . ?
C27B C26B C25B 132(6) . . ?
C27B C26B H26B 114.0 . . ?
C25B C26B H26B 114.0 . . ?
C26B C27B C28B 112(4) . . ?
C26B C27B H27B 123.9 . . ?
C28B C27B H27B 123.9 . . ?
C29B C28B C27B 118(4) . . ?
C29B C28B H28B 120.8 . . ?
C27B C28B H28B 120.8 . . ?
C30B C29B C28B 129(7) . . ?
C30B C29B H29B 115.4 . . ?
C28B C29B H29B 115.4 . . ?
C29B C30B C25B 119(6) . . ?
C29B C30B C17B 141(6) . . ?
C25B C30B C17B 100(4) . . ?

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
O1A C1A C2A C3A -175(2) . . . . ?
N1A C1A C2A C3A 2(2) . . . . ?
O1A C1A C2A S2A 5(2) . . . . ?
N1A C1A C2A S2A -178(2) . . . . ?
C1A C2A C3A C4A -0.1(2) . . . . ?
S2A C2A C3A C4A 179.7(3) . . . . ?
C1A C2A C3A S1A 179.9(2) . . . . ?
S2A C2A C3A S1A -0.3(3) . . . . ?
C2A C3A C4A O2A 175(2) . . . . ?
S1A C3A C4A O2A -5(2) . . . . ?
C2A C3A C4A N1A -2(2) . . . . ?
S1A C3A C4A N1A 178(2) . . . . ?
N1A C5A C6A C7A 148(3) . . . . ?
C8A C5A C6A C7A 22.5(13) . . . . ?
C5A C6A C7A C8A -22.4(13) . . . . ?
N1A C5A C8A C7A -149(3) . . . . ?
C6A C5A C8A C7A -22.5(13) . . . . ?
C6A C7A C8A C5A 22.5(13) . . . . ?
O1A C1A N1A C4A 174(2) . . . . ?
C2A C1A N1A C4A -3(4) . . . . ?
O1A C1A N1A C5A -21(6) . . . . ?
C2A C1A N1A C5A 162(4) . . . . ?
O2A C4A N1A C1A -174(3) . . . . ?
C3A C4A N1A C1A 3(4) . . . . ?
O2A C4A N1A C5A 20(6) . . . . ?
C3A C4A N1A C5A -163(3) . . . . ?
C8A C5A N1A C1A -112(4) . . . . ?
C6A C5A N1A C1A 138(4) . . . . ?
C8A C5A N1A C4A 51(5) . . . . ?
C6A C5A N1A C4A -59(5) . . . . ?
O3A C9A C10A C11A 178.8(19) . . . . ?
N2A C9A C10A C11A -2(3) . . . . ?
O3A C9A C10A S1A -1.3(19) . . . . ?
N2A C9A C10A S1A 178(3) . . . . ?
C9A C10A C11A C12A 0.3(6) . . . . ?
S1A C10A C11A C12A -179.5(5) . . . . ?
C9A C10A C11A S2A -179.9(5) . . . . ?
S1A C10A C11A S2A 0.3(10) . . . . ?
C10A C11A C12A O4A 173(3) . . . . ?
S2A C11A C12A O4A -7(3) . . . . ?
C10A C11A C12A N2A 1(3) . . . . ?
S2A C11A C12A N2A -179(3) . . . . ?
N2A C13A C14A C15A -149(3) . . . . ?
C16A C13A C14A C15A -19.7(15) . . . . ?
C13A C14A C15A C16A 19.7(16) . . . . ?
N2A C13A C16A C15A 144(3) . . . . ?
C14A C13A C16A C15A 19.8(16) . . . . ?
C14A C15A C16A C13A -19.7(15) . . . . ?
O3A C9A N2A C12A -178(2) . . . . ?
C10A C9A N2A C12A 2(4) . . . . ?
O3A C9A N2A C13A 18(6) . . . . ?
C10A C9A N2A C13A -162(4) . . . . ?
O4A C12A N2A C9A -174(4) . . . . ?
C11A C12A N2A C9A -2(4) . . . . ?
O4A C12A N2A C13A -11(7) . . . . ?
C11A C12A N2A C13A 161(4) . . . . ?
C16A C13A N2A C9A 115(4) . . . . ?
C14A C13A N2A C9A -134(4) . . . . ?
C16A C13A N2A C12A -48(6) . . . . ?
C14A C13A N2A C12A 63(5) . . . . ?
C2A C3A S1A C10A 0.3(4) . . . . ?
C4A C3A S1A C10A -179.8(3) . . . . ?
C11A C10A S1A C3A -0.3(7) . . . . ?
C9A C10A S1A C3A 179.9(4) . . . . ?
C10A C11A S2A C2A -0.2(6) . . . . ?
C12A C11A S2A C2A 179.6(4) . . . . ?
C3A C2A S2A C11A 0.2(4) . . . . ?
C1A C2A S2A C11A -180.0(2) . . . . ?
C30A C17A C18A C19A -179.0(7) . . . . ?
Br1A C17A C18A C19A -0.2(9) . . . . ?
C30A C17A C18A C23A 0.0(9) . . . . ?
Br1A C17A C18A C23A 178.8(4) . . . . ?
C17A C18A C19A C20A 176.8(7) . . . . ?
C23A C18A C19A C20A -2.1(10) . . . . ?
C18A C19A C20A C21A 1.3(11) . . . . ?
C19A C20A C21A C22A -0.1(12) . . . . ?
C20A C21A C22A C23A -0.2(12) . . . . ?
C21A C22A C23A C24A 179.3(7) . . . . ?
C21A C22A C23A C18A -0.7(11) . . . . ?
C17A C18A C23A C24A 2.8(9) . . . . ?
C19A C18A C23A C24A -178.2(7) . . . . ?
C17A C18A C23A C22A -177.2(7) . . . . ?
C19A C18A C23A C22A 1.8(10) . . . . ?
C22A C23A C24A C25A 177.5(7) . . . . ?
C18A C23A C24A C25A -2.5(9) . . . . ?
C23A C24A C25A C30A -0.6(10) . . . . ?
C23A C24A C25A C26A -178.5(7) . . . . ?
C24A C25A C26A C27A 175.9(8) . . . . ?
C30A C25A C26A C27A -1.9(12) . . . . ?
C25A C26A C27A C28A 0.5(13) . . . . ?
C26A C27A C28A C29A 1.2(13) . . . . ?
C27A C28A C29A C30A -1.4(13) . . . . ?
C18A C17A C30A C25A -3.1(9) . . . . ?
Br1A C17A C30A C25A 178.1(4) . . . . ?
C18A C17A C30A C29A 176.5(7) . . . . ?
Br1A C17A C30A C29A -2.3(9) . . . . ?
C24A C25A C30A C17A 3.4(9) . . . . ?
C26A C25A C30A C17A -178.8(7) . . . . ?
C24A C25A C30A C29A -176.2(6) . . . . ?
C26A C25A C30A C29A 1.7(9) . . . . ?
C28A C29A C30A C17A -179.6(7) . . . . ?
C28A C29A C30A C25A -0.1(11) . . . . ?
O1B C1B C2B C3B -173(7) . . . . ?
N1B C1B C2B C3B 3(5) . . . . ?
O1B C1B C2B C24B -60(8) . . . . ?
N1B C1B C2B C24B 116(4) . . . . ?
O1B C1B C2B S2B 58(8) . . . . ?
N1B C1B C2B S2B -125(4) . . . . ?
C1B C2B C3B C4B -7(3) . . . . ?
C24B C2B C3B C4B -120(2) . . . . ?
S2B C2B C3B C4B 111(2) . . . . ?
C1B C2B C3B C17B 118(3) . . . . ?
C24B C2B C3B C17B 6(2) . . . . ?
S2B C2B C3B C17B -124(2) . . . . ?
C1B C2B C3B S1B -117(3) . . . . ?
C24B C2B C3B S1B 130.8(19) . . . . ?
S2B C2B C3B S1B 1(3) . . . . ?
C2B C3B C4B O2B -171(3) . . . . ?
C17B C3B C4B O2B 72(3) . . . . ?
S1B C3B C4B O2B -48(3) . . . . ?
C2B C3B C4B N1B 10(3) . . . . ?
C17B C3B C4B N1B -108(3) . . . . ?
S1B C3B C4B N1B 132(3) . . . . ?
N1B C5B C6B C7B 140(4) . . . . ?
C8B C5B C6B C7B 18(2) . . . . ?
C5B C6B C7B C8B -18(2) . . . . ?
N1B C5B C8B C7B -139(4) . . . . ?
C6B C5B C8B C7B -18(2) . . . . ?
C6B C7B C8B C5B 18(2) . . . . ?
O1B C1B N1B C4B -180(5) . . . . ?
C2B C1B N1B C4B 3(6) . . . . ?
O1B C1B N1B C5B 13(8) . . . . ?
C2B C1B N1B C5B -165(5) . . . . ?
O2B C4B N1B C1B 172(5) . . . . ?
C3B C4B N1B C1B -8(5) . . . . ?
O2B C4B N1B C5B -22(6) . . . . ?
C3B C4B N1B C5B 158(6) . . . . ?
C6B C5B N1B C1B 115(6) . . . . ?
C8B C5B N1B C1B -139(5) . . . . ?
C6B C5B N1B C4B -50(7) . . . . ?
C8B C5B N1B C4B 56(7) . . . . ?
O3B C9B C10B C11B 180.00(15) . . . . ?
N2B C9B C10B C11B 0.00(12) . . . . ?
O3B C9B C10B S1B 0.0(2) . . . . ?
N2B C9B C10B S1B 179.98(18) . . . . ?
C9B C10B C11B C12B 0.02(11) . . . . ?
S1B C10B C11B C12B -179.97(15) . . . . ?
C9B C10B C11B S2B -179.99(12) . . . . ?
S1B C10B C11B S2B 0.02(16) . . . . ?
C10B C11B C12B O4B -180.0(3) . . . . ?
S2B C11B C12B O4B 0.1(4) . . . . ?
C10B C11B C12B N2B 0.0(2) . . . . ?
S2B C11B C12B N2B 179.97(19) . . . . ?
N2B C13B C14B C15B -137(5) . . . . ?
C16B C13B C14B C15B -20(2) . . . . ?
C13B C14B C15B C16B 20(2) . . . . ?
N2B C13B C16B C15B 150(5) . . . . ?
C14B C13B C16B C15B 20(2) . . . . ?
C14B C15B C16B C13B -20(2) . . . . ?
O3B C9B N2B C12B 180.0(2) . . . . ?
C10B C9B N2B C12B 0.0(2) . . . . ?
O3B C9B N2B C13B 0(3) . . . . ?
C10B C9B N2B C13B 180(3) . . . . ?
O4B C12B N2B C9B 180.0(3) . . . . ?
C11B C12B N2B C9B 0.0(3) . . . . ?
O4B C12B N2B C13B 0(4) . . . . ?
C11B C12B N2B C13B -180(4) . . . . ?
C16B C13B N2B C9B 133(3) . . . . ?
C14B C13B N2B C9B -121(3) . . . . ?
C16B C13B N2B C12B -47(6) . . . . ?
C14B C13B N2B C12B 58(6) . . . . ?
C11B C10B S1B C3B 41.9(12) . . . . ?
C9B C10B S1B C3B -138.0(12) . . . . ?
C4B C3B S1B C10B -151.4(19) . . . . ?
C2B C3B S1B C10B -40(2) . . . . ?
C17B C3B S1B C10B 84(2) . . . . ?
C10B C11B S2B C2B -40.1(14) . . . . ?
C12B C11B S2B C2B 139.9(14) . . . . ?
C1B C2B S2B C11B 152(2) . . . . ?
C3B C2B S2B C11B 35(2) . . . . ?
C24B C2B S2B C11B -93(2) . . . . ?
C4B C3B C17B C30B 45(4) . . . . ?
C2B C3B C17B C30B -71(3) . . . . ?
S1B C3B C17B C30B 159(3) . . . . ?
C4B C3B C17B C18B 173(3) . . . . ?
C2B C3B C17B C18B 57(2) . . . . ?
S1B C3B C17B C18B -73(2) . . . . ?
C4B C3B C17B Br1B -65(3) . . . . ?
C2B C3B C17B Br1B 178.8(16) . . . . ?
S1B C3B C17B Br1B 49(2) . . . . ?
C30B C17B C18B C19B -128(3) . . . . ?
C3B C17B C18B C19B 115.2(18) . . . . ?
Br1B C17B C18B C19B -5.2(15) . . . . ?
C30B C17B C18B C23B 50(3) . . . . ?
C3B C17B C18B C23B -66(2) . . . . ?
Br1B C17B C18B C23B 173.2(17) . . . . ?
C23B C18B C19B C20B 2.6(19) . . . . ?
C17B C18B C19B C20B -179.1(16) . . . . ?
C18B C19B C20B C21B -1(3) . . . . ?
C19B C20B C21B C22B 0(4) . . . . ?
C20B C21B C22B C23B 0(5) . . . . ?
C21B C22B C23B C18B 2(4) . . . . ?
C21B C22B C23B C24B 175(3) . . . . ?
C19B C18B C23B C22B -3(3) . . . . ?
C17B C18B C23B C22B 178(2) . . . . ?
C19B C18B C23B C24B -177.0(15) . . . . ?
C17B C18B C23B C24B 4(2) . . . . ?
C22B C23B C24B C25B 135(3) . . . . ?
C18B C23B C24B C25B -52(3) . . . . ?
C22B C23B C24B C2B -112(3) . . . . ?
C18B C23B C24B C2B 62(3) . . . . ?
C1B C2B C24B C23B -176(2) . . . . ?
C3B C2B C24B C23B -66(2) . . . . ?
S2B C2B C24B C23B 69(3) . . . . ?
C1B C2B C24B C25B -54(3) . . . . ?
C3B C2B C24B C25B 56(3) . . . . ?
S2B C2B C24B C25B -169(3) . . . . ?
C23B C24B C25B C26B -130(2) . . . . ?
C2B C24B C25B C26B 116.1(19) . . . . ?
C23B C24B C25B C30B 50(2) . . . . ?
C2B C24B C25B C30B -63.9(18) . . . . ?
C24B C25B C26B C27B -179.7(13) . . . . ?
C30B C25B C26B C27B 0(2) . . . . ?
C25B C26B C27B C28B -1(2) . . . . ?
C26B C27B C28B C29B 1(2) . . . . ?
C27B C28B C29B C30B 0(3) . . . . ?
C28B C29B C30B C25B 0(3) . . . . ?
C28B C29B C30B C17B 179.7(16) . . . . ?
C26B C25B C30B C29B 0.0(17) . . . . ?
C24B C25B C30B C29B 179.9(12) . . . . ?
C26B C25B C30B C17B -179.7(8) . . . . ?
C24B C25B C30B C17B 0.3(10) . . . . ?
C18B C17B C30B C29B 130(3) . . . . ?
C3B C17B C30B C29B -112(3) . . . . ?
Br1B C17B C30B C29B 3(3) . . . . ?
C18B C17B C30B C25B -50(2) . . . . ?
C3B C17B C30B C25B 67(2) . . . . ?
Br1B C17B C30B C25B -177.6(14) . . . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_16sk105d4br_recryst
_database_code_depnum_ccdc_archive 'CCDC 1539680'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-12 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         'C30 H23 Br N2 O4 S2'
_chemical_formula_sum            'C30 H23 Br N2 O4 S2'
_chemical_formula_weight         619.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.6864(5)
_cell_length_b                   8.4793(5)
_cell_length_c                   31.9276(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.433(4)
_cell_angle_gamma                90
_cell_volume                     2605.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3939
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.779
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16610
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6154
_reflns_number_gt                4096
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²] 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         6154
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.002
_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 0.3091(3) 0.7441(4) 0.63200(10) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.4616(3) 0.7915(4) 0.63551(9) 0.0174(7) Uani 1 1 d . . . . .
C3 C 0.5325(3) 0.6622(4) 0.61081(9) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.4104(3) 0.5531(4) 0.59415(10) 0.0202(7) Uani 1 1 d . . . . .
C5 C 0.1522(3) 0.5371(4) 0.59836(11) 0.0246(8) Uani 1 1 d . . . . .
H5 H 0.0821 0.5989 0.6122 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0967(4) 0.5080(5) 0.55216(12) 0.0351(10) Uani 1 1 d . . . . .
H6A H 0.1700 0.4920 0.5333 0.042 Uiso 1 1 calc R U . . .
H6B H 0.0273 0.5864 0.5404 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0330(4) 0.3536(5) 0.56695(15) 0.0448(11) Uani 1 1 d . . . . .
H7A H 0.0474 0.2615 0.5489 0.054 Uiso 1 1 calc R U . . .
H7B H -0.0659 0.3634 0.5717 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1351(4) 0.3604(5) 0.60795(13) 0.0327(9) Uani 1 1 d . . . . .
H8A H 0.0916 0.3390 0.6340 0.039 Uiso 1 1 calc R U . . .
H8B H 0.2207 0.2973 0.6070 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8916(3) 0.6395(4) 0.69072(10) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.7405(3) 0.6514(4) 0.67631(9) 0.0181(7) Uani 1 1 d . . . . .
C11 C 0.6846(3) 0.7662(4) 0.69717(10) 0.0206(7) Uani 1 1 d . . . . .
C12 C 0.7987(4) 0.8399(5) 0.72663(11) 0.0286(8) Uani 1 1 d . . . . .
C13 C 1.0599(4) 0.7930(5) 0.73974(12) 0.0338(9) Uani 1 1 d . . . . .
H13 H 1.1255 0.7198 0.7274 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0951(4) 0.7928(6) 0.78760(12) 0.0411(11) Uani 1 1 d . . . . .
H14A H 1.1368 0.6930 0.7991 0.049 Uiso 1 1 calc R U . . .
H14B H 1.0178 0.8270 0.8033 0.049 Uiso 1 1 calc R U . . .
C15 C 1.2012(4) 0.9224(6) 0.78163(14) 0.0465(12) Uani 1 1 d . . . . .
H15A H 1.2963 0.8827 0.7796 0.056 Uiso 1 1 calc R U . . .
H15B H 1.2018 1.0094 0.8023 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1178(4) 0.9595(6) 0.73844(13) 0.0415(10) Uani 1 1 d . . . . .
H16A H 1.0474 1.0435 0.7394 0.050 Uiso 1 1 calc R U . . .
H16B H 1.1762 0.9779 0.7154 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6009(3) 0.7444(4) 0.57330(9) 0.0170(7) Uani 1 1 d D . . . .
H17A H 0.6512 0.6673 0.5568 0.020 Uiso 0.0323(9) 1 calc R U P A 2
C18 C 0.6973(3) 0.8707(4) 0.59398(10) 0.0187(7) Uani 1 1 d . . . . .
C19 C 0.8411(3) 0.8754(4) 0.59634(11) 0.0241(8) Uani 1 1 d . . . . .
H19 H 0.8896 0.7973 0.5825 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9143(4) 0.9952(5) 0.61917(12) 0.0300(9) Uani 1 1 d . . . . .
H20 H 1.0128 0.9990 0.6205 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8447(4) 1.1077(5) 0.63973(12) 0.0333(9) Uani 1 1 d . . . . .
H21 H 0.8950 1.1894 0.6550 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7000(4) 1.1020(4) 0.63818(11) 0.0277(8) Uani 1 1 d . . . . .
H22 H 0.6519 1.1785 0.6527 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6272(3) 0.9839(4) 0.61522(10) 0.0200(7) Uani 1 1 d . . . . .
C24 C 0.4743(3) 0.9550(4) 0.61350(10) 0.0202(7) Uani 1 1 d D . . . .
H24 H 0.4266 1.0405 0.6280 0.024 Uiso 0.9677(9) 1 calc R U P A 1
C25 C 0.4115(3) 0.9338(4) 0.56834(10) 0.0196(7) Uani 1 1 d . . . . .
C26 C 0.2915(3) 1.0078(5) 0.54993(11) 0.0276(8) Uani 1 1 d . . . . .
H26 H 0.2448 1.0833 0.5652 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2413(4) 0.9691(5) 0.50876(12) 0.0320(9) Uani 1 1 d . . . . .
H27 H 0.1591 1.0180 0.4958 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3094(4) 0.8609(5) 0.48650(11) 0.0270(8) Uani 1 1 d . . . . .
H28 H 0.2745 0.8374 0.4582 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4287(3) 0.7850(4) 0.50483(10) 0.0235(7) Uani 1 1 d . . . . .
H29 H 0.4745 0.7089 0.4895 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4796(3) 0.8231(4) 0.54623(10) 0.0180(7) Uani 1 1 d . . . . .
N1 N 0.2893(3) 0.6105(3) 0.60798(8) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.9192(3) 0.7584(4) 0.72037(9) 0.0289(7) Uani 1 1 d . . . . .
O1 O 0.2199(2) 0.8168(3) 0.64735(8) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.4206(2) 0.4363(3) 0.57370(8) 0.0285(6) Uani 1 1 d . . . . .
O3 O 0.9734(2) 0.5469(3) 0.67935(8) 0.0313(6) Uani 1 1 d . . . . .
O4 O 0.7887(3) 0.9473(4) 0.75052(9) 0.0422(7) Uani 1 1 d . . . . .
S1 S 0.65450(8) 0.52517(10) 0.63984(3) 0.0214(2) Uani 1 1 d . . . . .
S2 S 0.51113(8) 0.81693(11) 0.69295(2) 0.0229(2) Uani 1 1 d . . . . .
Br1 Br 0.69644(4) 0.59687(5) 0.54084(2) 0.02545(12) Uani 0.9677(9) 1 d D . P A
1
Br1A Br 0.3885(10) 1.1207(11) 0.6420(3) 0.02545(12) Uani 0.0323(9) 1 d D . 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
C1 O1 1.209(4) . ?
C1 N1 1.369(4) . ?
C1 C2 1.523(4) . ?
C2 C3 1.555(4) . ?
C2 C24 1.566(5) . ?
C2 S2 1.855(3) . ?
C3 C4 1.548(4) . ?
C3 C17 1.593(4) . ?
C3 S1 1.833(3) . ?
C4 O2 1.197(4) . ?
C4 N1 1.387(4) . ?
C5 N1 1.467(4) . ?
C5 C6 1.532(5) . ?
C5 C8 1.541(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.543(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.551(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.200(4) . ?
C9 N2 1.388(5) . ?
C9 C10 1.488(4) . ?
C10 C11 1.329(5) . ?
C10 S1 1.725(3) . ?
C11 C12 1.504(5) . ?
C11 S2 1.725(3) . ?
C12 O4 1.199(4) . ?
C12 N2 1.390(5) . ?
C13 N2 1.462(4) . ?
C13 C16 1.521(6) . ?
C13 C14 1.528(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.531(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.550(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(4) . ?
C17 C30 1.531(4) . ?
C17 Br1 1.927(3) . ?
C17 H17A 1.0000 . ?
C18 C19 1.387(4) . ?
C18 C23 1.394(5) . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.496(4) . ?
C24 C25 1.511(4) . ?
C24 Br1A 1.913(5) . ?
C24 H24 1.0000 . ?
C25 C30 1.384(5) . ?
C25 C26 1.393(4) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9500 . ?

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
O1 C1 N1 126.0(3) . . ?
O1 C1 C2 124.5(3) . . ?
N1 C1 C2 109.5(3) . . ?
C1 C2 C3 104.9(2) . . ?
C1 C2 C24 108.9(2) . . ?
C3 C2 C24 109.6(3) . . ?
C1 C2 S2 104.2(2) . . ?
C3 C2 S2 120.2(2) . . ?
C24 C2 S2 108.4(2) . . ?
C4 C3 C2 103.4(2) . . ?
C4 C3 C17 111.7(2) . . ?
C2 C3 C17 108.5(2) . . ?
C4 C3 S1 102.7(2) . . ?
C2 C3 S1 119.1(2) . . ?
C17 C3 S1 111.1(2) . . ?
O2 C4 N1 126.1(3) . . ?
O2 C4 C3 125.1(3) . . ?
N1 C4 C3 108.8(3) . . ?
N1 C5 C6 118.8(3) . . ?
N1 C5 C8 119.0(3) . . ?
C6 C5 C8 90.0(3) . . ?
N1 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C8 C5 H5 109.2 . . ?
C5 C6 C7 87.2(3) . . ?
C5 C6 H6A 114.1 . . ?
C7 C6 H6A 114.1 . . ?
C5 C6 H6B 114.1 . . ?
C7 C6 H6B 114.1 . . ?
H6A C6 H6B 111.3 . . ?
C6 C7 C8 89.3(3) . . ?
C6 C7 H7A 113.8 . . ?
C8 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
C8 C7 H7B 113.8 . . ?
H7A C7 H7B 111.0 . . ?
C5 C8 C7 86.6(3) . . ?
C5 C8 H8A 114.2 . . ?
C7 C8 H8A 114.2 . . ?
C5 C8 H8B 114.2 . . ?
C7 C8 H8B 114.2 . . ?
H8A C8 H8B 111.4 . . ?
O3 C9 N2 126.8(3) . . ?
O3 C9 C10 127.6(3) . . ?
N2 C9 C10 105.6(3) . . ?
C11 C10 C9 109.7(3) . . ?
C11 C10 S1 126.9(2) . . ?
C9 C10 S1 123.4(3) . . ?
C10 C11 C12 107.8(3) . . ?
C10 C11 S2 126.3(2) . . ?
C12 C11 S2 125.9(3) . . ?
O4 C12 N2 126.7(3) . . ?
O4 C12 C11 127.4(3) . . ?
N2 C12 C11 105.9(3) . . ?
N2 C13 C16 120.2(3) . . ?
N2 C13 C14 121.0(3) . . ?
C16 C13 C14 89.2(3) . . ?
N2 C13 H13 108.2 . . ?
C16 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 C15 87.3(3) . . ?
C13 C14 H14A 114.1 . . ?
C15 C14 H14A 114.1 . . ?
C13 C14 H14B 114.1 . . ?
C15 C14 H14B 114.1 . . ?
H14A C14 H14B 111.3 . . ?
C14 C15 C16 88.1(3) . . ?
C14 C15 H15A 114.0 . . ?
C16 C15 H15A 114.0 . . ?
C14 C15 H15B 114.0 . . ?
C16 C15 H15B 114.0 . . ?
H15A C15 H15B 111.2 . . ?
C13 C16 C15 86.8(3) . . ?
C13 C16 H16A 114.2 . . ?
C15 C16 H16A 114.2 . . ?
C13 C16 H16B 114.2 . . ?
C15 C16 H16B 114.2 . . ?
H16A C16 H16B 111.3 . . ?
C18 C17 C30 109.5(3) . . ?
C18 C17 C3 105.6(2) . . ?
C30 C17 C3 105.0(2) . . ?
C18 C17 Br1 112.4(2) . . ?
C30 C17 Br1 111.3(2) . . ?
C3 C17 Br1 112.7(2) . . ?
C18 C17 H17A 112.1 . . ?
C30 C17 H17A 112.1 . . ?
C3 C17 H17A 112.1 . . ?
C19 C18 C23 119.6(3) . . ?
C19 C18 C17 127.4(3) . . ?
C23 C18 C17 112.8(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 C24 125.5(3) . . ?
C18 C23 C24 113.8(3) . . ?
C23 C24 C25 110.2(3) . . ?
C23 C24 C2 104.8(2) . . ?
C25 C24 C2 106.2(3) . . ?
C23 C24 Br1A 110.1(4) . . ?
C25 C24 Br1A 113.0(4) . . ?
C2 C24 Br1A 112.1(4) . . ?
C23 C24 H24 111.8 . . ?
C25 C24 H24 111.8 . . ?
C2 C24 H24 111.8 . . ?
C30 C25 C26 120.9(3) . . ?
C30 C25 C24 113.8(3) . . ?
C26 C25 C24 125.2(3) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 C17 112.7(3) . . ?
C29 C30 C17 126.9(3) . . ?
C1 N1 C4 113.4(3) . . ?
C1 N1 C5 122.3(3) . . ?
C4 N1 C5 124.2(3) . . ?
C9 N2 C12 111.0(3) . . ?
C9 N2 C13 122.2(3) . . ?
C12 N2 C13 126.7(3) . . ?
C10 S1 C3 100.56(15) . . ?
C11 S2 C2 100.94(14) . . ?

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
O1 C1 C2 C3 -179.9(3) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
O1 C1 C2 C24 -62.6(4) . . . . ?
N1 C1 C2 C24 115.7(3) . . . . ?
O1 C1 C2 S2 52.9(4) . . . . ?
N1 C1 C2 S2 -128.8(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C24 C2 C3 C4 -115.3(3) . . . . ?
S2 C2 C3 C4 118.1(2) . . . . ?
C1 C2 C3 C17 120.1(2) . . . . ?
C24 C2 C3 C17 3.3(3) . . . . ?
S2 C2 C3 C17 -123.3(2) . . . . ?
C1 C2 C3 S1 -111.6(2) . . . . ?
C24 C2 C3 S1 131.6(2) . . . . ?
S2 C2 C3 S1 5.0(3) . . . . ?
C2 C3 C4 O2 -179.0(3) . . . . ?
C17 C3 C4 O2 64.6(4) . . . . ?
S1 C3 C4 O2 -54.5(4) . . . . ?
C2 C3 C4 N1 -0.9(3) . . . . ?
C17 C3 C4 N1 -117.4(3) . . . . ?
S1 C3 C4 N1 123.6(2) . . . . ?
N1 C5 C6 C7 143.4(3) . . . . ?
C8 C5 C6 C7 19.7(3) . . . . ?
C5 C6 C7 C8 -19.6(3) . . . . ?
N1 C5 C8 C7 -143.1(3) . . . . ?
C6 C5 C8 C7 -19.6(3) . . . . ?
C6 C7 C8 C5 19.5(3) . . . . ?
O3 C9 C10 C11 178.2(4) . . . . ?
N2 C9 C10 C11 -1.7(4) . . . . ?
O3 C9 C10 S1 1.3(5) . . . . ?
N2 C9 C10 S1 -178.7(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
S1 C10 C11 C12 177.8(3) . . . . ?
C9 C10 C11 S2 -176.6(3) . . . . ?
S1 C10 C11 S2 0.2(5) . . . . ?
C10 C11 C12 O4 179.8(4) . . . . ?
S2 C11 C12 O4 -2.7(6) . . . . ?
C10 C11 C12 N2 0.1(4) . . . . ?
S2 C11 C12 N2 177.7(3) . . . . ?
N2 C13 C14 C15 -147.6(4) . . . . ?
C16 C13 C14 C15 -22.2(3) . . . . ?
C13 C14 C15 C16 21.8(3) . . . . ?
N2 C13 C16 C15 148.0(4) . . . . ?
C14 C13 C16 C15 21.9(3) . . . . ?
C14 C15 C16 C13 -21.9(3) . . . . ?
C4 C3 C17 C18 168.8(3) . . . . ?
C2 C3 C17 C18 55.6(3) . . . . ?
S1 C3 C17 C18 -77.2(3) . . . . ?
C4 C3 C17 C30 53.2(3) . . . . ?
C2 C3 C17 C30 -60.1(3) . . . . ?
S1 C3 C17 C30 167.2(2) . . . . ?
C4 C3 C17 Br1 -68.1(3) . . . . ?
C2 C3 C17 Br1 178.63(18) . . . . ?
S1 C3 C17 Br1 45.9(2) . . . . ?
C30 C17 C18 C19 -133.8(3) . . . . ?
C3 C17 C18 C19 113.7(3) . . . . ?
Br1 C17 C18 C19 -9.5(4) . . . . ?
C30 C17 C18 C23 51.7(3) . . . . ?
C3 C17 C18 C23 -60.8(3) . . . . ?
Br1 C17 C18 C23 176.0(2) . . . . ?
C23 C18 C19 C20 -1.4(5) . . . . ?
C17 C18 C19 C20 -175.5(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
C21 C22 C23 C24 174.8(3) . . . . ?
C19 C18 C23 C22 0.8(5) . . . . ?
C17 C18 C23 C22 175.8(3) . . . . ?
C19 C18 C23 C24 -174.1(3) . . . . ?
C17 C18 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 132.5(3) . . . . ?
C18 C23 C24 C25 -52.8(4) . . . . ?
C22 C23 C24 C2 -113.6(4) . . . . ?
C18 C23 C24 C2 61.1(3) . . . . ?
C22 C23 C24 Br1A 7.2(5) . . . . ?
C18 C23 C24 Br1A -178.1(4) . . . . ?
C1 C2 C24 C23 -175.1(2) . . . . ?
C3 C2 C24 C23 -60.9(3) . . . . ?
S2 C2 C24 C23 72.2(3) . . . . ?
C1 C2 C24 C25 -58.4(3) . . . . ?
C3 C2 C24 C25 55.8(3) . . . . ?
S2 C2 C24 C25 -171.2(2) . . . . ?
C1 C2 C24 Br1A 65.5(4) . . . . ?
C3 C2 C24 Br1A 179.7(4) . . . . ?
S2 C2 C24 Br1A -47.3(4) . . . . ?
C23 C24 C25 C30 51.4(4) . . . . ?
C2 C24 C25 C30 -61.6(3) . . . . ?
Br1A C24 C25 C30 175.1(4) . . . . ?
C23 C24 C25 C26 -132.6(4) . . . . ?
C2 C24 C25 C26 114.4(4) . . . . ?
Br1A C24 C25 C26 -9.0(6) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C24 C25 C26 C27 -176.0(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C24 C25 C30 C29 176.6(3) . . . . ?
C26 C25 C30 C17 -174.6(3) . . . . ?
C24 C25 C30 C17 1.6(4) . . . . ?
C28 C29 C30 C25 0.3(5) . . . . ?
C28 C29 C30 C17 174.5(3) . . . . ?
C18 C17 C30 C25 -53.1(3) . . . . ?
C3 C17 C30 C25 59.8(3) . . . . ?
Br1 C17 C30 C25 -178.0(2) . . . . ?
C18 C17 C30 C29 132.4(3) . . . . ?
C3 C17 C30 C29 -114.7(3) . . . . ?
Br1 C17 C30 C29 7.4(4) . . . . ?
O1 C1 N1 C4 179.3(3) . . . . ?
C2 C1 N1 C4 1.1(4) . . . . ?
O1 C1 N1 C5 -0.8(5) . . . . ?
C2 C1 N1 C5 -179.1(3) . . . . ?
O2 C4 N1 C1 178.0(3) . . . . ?
C3 C4 N1 C1 -0.1(4) . . . . ?
O2 C4 N1 C5 -1.8(5) . . . . ?
C3 C4 N1 C5 -179.9(3) . . . . ?
C6 C5 N1 C1 125.2(4) . . . . ?
C8 C5 N1 C1 -127.0(3) . . . . ?
C6 C5 N1 C4 -55.0(5) . . . . ?
C8 C5 N1 C4 52.8(4) . . . . ?
O3 C9 N2 C12 -178.1(4) . . . . ?
C10 C9 N2 C12 1.8(4) . . . . ?
O3 C9 N2 C13 4.8(6) . . . . ?
C10 C9 N2 C13 -175.3(3) . . . . ?
O4 C12 N2 C9 179.1(4) . . . . ?
C11 C12 N2 C9 -1.3(4) . . . . ?
O4 C12 N2 C13 -4.0(6) . . . . ?
C11 C12 N2 C13 175.7(3) . . . . ?
C16 C13 N2 C9 126.1(4) . . . . ?
C14 C13 N2 C9 -124.5(4) . . . . ?
C16 C13 N2 C12 -50.5(5) . . . . ?
C14 C13 N2 C12 58.9(6) . . . . ?
C11 C10 S1 C3 40.7(3) . . . . ?
C9 C10 S1 C3 -142.9(3) . . . . ?
C4 C3 S1 C10 -153.0(2) . . . . ?
C2 C3 S1 C10 -39.6(3) . . . . ?
C17 C3 S1 C10 87.5(2) . . . . ?
C10 C11 S2 C2 -38.7(3) . . . . ?
C12 C11 S2 C2 144.2(3) . . . . ?
C1 C2 S2 C11 149.7(2) . . . . ?
C3 C2 S2 C11 32.8(3) . . . . ?
C24 C2 S2 C11 -94.4(2) . . . . ?

_refine_diff_density_max         1.311
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.119


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_D4Br_22h
_database_code_depnum_ccdc_archive 'CCDC 1503006'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.978(C30 H23 Br N2 O4 S2), 0.022(C16 H14 N2 O4 S2), 1.022(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5906(2)
_cell_length_b                   9.7077(2)
_cell_length_c                   11.6448(3)
_cell_angle_alpha                94.7090(10)
_cell_angle_beta                 111.858(2)
_cell_angle_gamma                91.3990(10)
_cell_volume                     896.67(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9108
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      28.20

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.427
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_process_details   
;
Face indexed corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18863
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4327
_reflns_number_gt                3568
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+0.3643P] 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         4327
_refine_ls_number_parameters     495
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.040
_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
C1A C 0.492(11) 0.791(8) 0.405(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
C2A C 0.509(10) 0.651(8) 0.455(8) 0.030 Uiso 0.011(2) 1 d G U P A -1
C3A C 0.361(10) 0.580(8) 0.405(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
C4A C 0.239(11) 0.669(9) 0.319(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
C5A C 0.256(12) 0.904(9) 0.273(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
H5A H 0.3360 0.9853 0.3153 0.036 Uiso 0.011(2) 1 calc R U P A -1
C6A C 0.186(15) 0.910(11) 0.132(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
H6A H 0.2555 0.9681 0.1017 0.036 Uiso 0.011(2) 1 calc R U P A -1
H6B H 0.1551 0.8177 0.0832 0.036 Uiso 0.011(2) 1 calc R U P A -1
C7A C 0.037(14) 0.982(11) 0.147(11) 0.030 Uiso 0.011(2) 1 d G U P A -1
H7A H -0.0736 0.9439 0.0857 0.036 Uiso 0.011(2) 1 calc R U P A -1
H7B H 0.0472 1.0837 0.1492 0.036 Uiso 0.011(2) 1 calc R U P A -1
C8A C 0.082(13) 0.929(11) 0.275(11) 0.030 Uiso 0.011(2) 1 d G U P A -1
H8A H 0.0830 1.0009 0.3412 0.036 Uiso 0.011(2) 1 calc R U P A -1
H8B H 0.0167 0.8439 0.2755 0.036 Uiso 0.011(2) 1 calc R U P A -1
N1A N 0.326(11) 0.777(8) 0.326(8) 0.030 Uiso 0.011(2) 1 d G U P A -1
O1A O 0.609(12) 0.875(10) 0.435(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
O2A O 0.094(11) 0.639(11) 0.256(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
C9A C 0.541(15) 0.245(10) 0.591(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
C10A C 0.513(12) 0.382(9) 0.537(10) 0.030 Uiso 0.011(2) 1 d G U P A -1
C11A C 0.658(11) 0.458(9) 0.584(8) 0.030 Uiso 0.011(2) 1 d G U P A -1
C12A C 0.788(13) 0.376(10) 0.672(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
C13A C 0.780(18) 0.126(10) 0.702(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
H13A H 0.6965 0.0478 0.6572 0.036 Uiso 0.011(2) 1 calc R U P A -1
C14A C 0.856(19) 0.113(12) 0.842(13) 0.030 Uiso 0.011(2) 1 d G U P A -1
H14A H 0.7839 0.0561 0.8718 0.036 Uiso 0.011(2) 1 calc R U P A -1
H14B H 0.8951 0.2019 0.8938 0.036 Uiso 0.011(2) 1 calc R U P A -1
C15A C 1.00(2) 0.034(12) 0.818(13) 0.030 Uiso 0.011(2) 1 d G U P A -1
H15A H 0.9753 -0.0680 0.8079 0.036 Uiso 0.011(2) 1 calc R U P A -1
H15B H 1.1094 0.0625 0.8786 0.036 Uiso 0.011(2) 1 calc R U P A -1
C16A C 0.951(19) 0.098(12) 0.694(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
H16A H 1.0208 0.1825 0.6985 0.036 Uiso 0.011(2) 1 calc R U P A -1
H16B H 0.9444 0.0313 0.6227 0.036 Uiso 0.011(2) 1 calc R U P A -1
N2A N 0.709(15) 0.259(9) 0.665(10) 0.030 Uiso 0.011(2) 1 d G U P A -1
O3A O 0.441(17) 0.151(11) 0.583(16) 0.030 Uiso 0.011(2) 1 d G U P A -1
O4A O 0.937(13) 0.400(11) 0.721(11) 0.030 Uiso 0.011(2) 1 d G U P A -1
S1A S 0.317(12) 0.414(10) 0.433(12) 0.030 Uiso 0.011(2) 1 d G U P A -1
S2A S 0.707(10) 0.624(9) 0.558(9) 0.030 Uiso 0.011(2) 1 d G U P A -1
C17A C 0.4005(5) 0.4122(4) 0.1465(4) 0.0318(8) Uani 0.511(2) 1 d . . P B -1
C18A C 0.5456(6) 0.3601(6) 0.2305(5) 0.0312(14) Uani 0.511(2) 1 d D . P B -1
C19A C 0.5506(11) 0.2260(10) 0.268(2) 0.044(4) Uani 0.511(2) 1 d D . P B -1
H19A H 0.4513 0.1667 0.2385 0.053 Uiso 0.511(2) 1 calc R U P B -1
C20A C 0.7003(14) 0.1800(8) 0.3463(17) 0.054(4) Uani 0.511(2) 1 d D . P B -1
H20A H 0.7029 0.0905 0.3742 0.064 Uiso 0.511(2) 1 calc R U P B -1
C21A C 0.8485(10) 0.2653(12) 0.3852(19) 0.057(4) Uani 0.511(2) 1 d D . P B -1
H21A H 0.9520 0.2309 0.4354 0.069 Uiso 0.511(2) 1 calc R U P B -1
C22A C 0.8459(7) 0.3960(9) 0.3521(11) 0.036(3) Uani 0.511(2) 1 d D . P B -1
H22A H 0.9467 0.4532 0.3804 0.043 Uiso 0.511(2) 1 calc R U P B -1
C23A C 0.6948(6) 0.4467(5) 0.2764(5) 0.0319(12) Uani 0.511(2) 1 d D . P B -1
C24A C 0.6948(5) 0.5809(4) 0.2422(4) 0.0335(9) Uani 0.511(2) 1 d . . P B -1
H24A H 0.7953 0.6387 0.2767 0.040 Uiso 0.511(2) 1 calc R U P B -1
C25A C 0.5520(15) 0.6317(14) 0.1591(7) 0.0324(18) Uani 0.511(2) 1 d . . P B -1
C26A C 0.553(2) 0.7675(18) 0.1180(14) 0.048(3) Uani 0.511(2) 1 d . . P B -1
H26A H 0.6533 0.8253 0.1505 0.057 Uiso 0.511(2) 1 calc R U P B -1
C27A C 0.4154(11) 0.8139(9) 0.0356(9) 0.058(2) Uani 0.511(2) 1 d . . P B -1
H27A H 0.4158 0.9066 0.0150 0.069 Uiso 0.511(2) 1 calc R U P B -1
C28A C 0.2687(11) 0.7251(11) -0.0214(9) 0.053(2) Uani 0.511(2) 1 d . . P B -1
H28A H 0.1762 0.7571 -0.0862 0.064 Uiso 0.511(2) 1 calc R U P B -1
C29A C 0.254(3) 0.596(2) 0.012(2) 0.046(4) Uani 0.511(2) 1 d . . P B -1
H29A H 0.1507 0.5417 -0.0254 0.055 Uiso 0.511(2) 1 calc R U P B -1
C30A C 0.3954(16) 0.5416(14) 0.1051(8) 0.0287(18) Uani 0.511(2) 1 d . . P B -1
Br1A Br 0.19874(7) 0.29877(8) 0.08127(10) 0.0528(3) Uani 0.511(2) 1 d . . P B
-1
C1B C 0.5003(14) 0.7676(14) 0.3994(11) 0.0268(19) Uani 0.489(2) 1 d . . P A -2
C2B C 0.5504(5) 0.6212(4) 0.4056(4) 0.0244(7) Uani 0.489(2) 1 d . . P A -2
C3B C 0.3814(5) 0.5341(4) 0.3465(4) 0.0249(7) Uani 0.489(2) 1 d . . P A -2
C4B C 0.2476(12) 0.6415(10) 0.3096(8) 0.0268(15) Uani 0.489(2) 1 d . . P A -2
C5B C 0.2225(19) 0.902(2) 0.3099(15) 0.037(3) Uani 0.489(2) 1 d D U P A -2
H5B H 0.3033 0.9854 0.3332 0.044 Uiso 0.489(2) 1 calc R U P A -2
C6B C 0.1015(14) 0.9131(16) 0.1746(12) 0.044(2) Uani 0.489(2) 1 d D U P A -2
H6C H 0.1529 0.9596 0.1237 0.053 Uiso 0.489(2) 1 calc R U P A -2
H6D H 0.0408 0.8244 0.1309 0.053 Uiso 0.489(2) 1 calc R U P A -2
C7B C -0.0005(19) 1.0076(18) 0.2287(12) 0.039(2) Uani 0.489(2) 1 d D U P A -2
H7C H -0.1236 0.9886 0.1880 0.047 Uiso 0.489(2) 1 calc R U P A -2
H7D H 0.0304 1.1076 0.2343 0.047 Uiso 0.489(2) 1 calc R U P A -2
C8B C 0.079(2) 0.943(2) 0.3523(12) 0.038(2) Uani 0.489(2) 1 d D U P A -2
H8C H 0.1143 1.0104 0.4270 0.046 Uiso 0.489(2) 1 calc R U P A -2
H8D H 0.0119 0.8629 0.3610 0.046 Uiso 0.489(2) 1 calc R U P A -2
N1B N 0.3271(19) 0.7790(13) 0.3443(16) 0.028(2) Uani 0.489(2) 1 d . U P A -2
O1B O 0.600(3) 0.870(3) 0.438(3) 0.033(3) Uani 0.489(2) 1 d . . P A -2
O2B O 0.1035(16) 0.6165(17) 0.2654(17) 0.0380(19) Uani 0.489(2) 1 d . . P A -2
C9B C 0.5277(16) 0.2234(14) 0.5791(11) 0.0257(17) Uani 0.489(2) 1 d . U P A -2
C10B C 0.5020(5) 0.3695(4) 0.5387(4) 0.0244(8) Uani 0.489(2) 1 d . . P A -2
C11B C 0.6499(5) 0.4442(4) 0.5891(4) 0.0240(8) Uani 0.489(2) 1 d . . P A -2
C12B C 0.7797(12) 0.3514(10) 0.6616(8) 0.0269(14) Uani 0.489(2) 1 d . U P A -2
C13B C 0.758(2) 0.096(2) 0.6910(14) 0.034(2) Uani 0.489(2) 1 d D U P A -2
H13B H 0.6681 0.0201 0.6519 0.041 Uiso 0.489(2) 1 calc R U P A -2
C14B C 0.8546(13) 0.0807(13) 0.8297(11) 0.0355(18) Uani 0.489(2) 1 d D U P A -2
H14C H 0.9022 0.1695 0.8806 0.043 Uiso 0.489(2) 1 calc R U P A -2
H14D H 0.7914 0.0258 0.8678 0.043 Uiso 0.489(2) 1 calc R U P A -2
C15B C 0.9811(19) -0.0008(19) 0.7924(12) 0.040(2) Uani 0.489(2) 1 d D U P A -2
H15C H 0.9599 -0.1025 0.7847 0.048 Uiso 0.489(2) 1 calc R U P A -2
H15D H 1.0998 0.0268 0.8448 0.048 Uiso 0.489(2) 1 calc R U P A -2
C16B C 0.917(3) 0.063(3) 0.6673(13) 0.041(2) Uani 0.489(2) 1 d D U P A -2
H16C H 0.9850 0.1454 0.6652 0.050 Uiso 0.489(2) 1 calc R U P A -2
H16D H 0.8974 -0.0051 0.5942 0.050 Uiso 0.489(2) 1 calc R U P A -2
N2B N 0.697(2) 0.2307(16) 0.6539(17) 0.034(2) Uani 0.489(2) 1 d . U P A -2
O3B O 0.427(4) 0.131(3) 0.555(3) 0.037(4) Uani 0.489(2) 1 d . . P A -2
O4B O 0.9320(15) 0.3823(17) 0.7203(15) 0.040(2) Uani 0.489(2) 1 d . . P A -2
S1B S 0.3130(6) 0.4233(4) 0.4424(4) 0.0297(6) Uani 0.489(2) 1 d . . P A -2
S2B S 0.6868(6) 0.6141(3) 0.5707(4) 0.0261(6) Uani 0.489(2) 1 d . . P A -2
C17B C 0.3817(5) 0.4455(4) 0.2239(4) 0.0266(8) Uani 0.489(2) 1 d . . P A -2
C18B C 0.5335(6) 0.3595(6) 0.2696(5) 0.0271(13) Uani 0.489(2) 1 d D . P A -2
C19B C 0.5387(11) 0.2157(7) 0.274(2) 0.034(3) Uani 0.489(2) 1 d D . P A -2
H19B H 0.4375 0.1587 0.2418 0.041 Uiso 0.489(2) 1 calc R U P A -2
C20B C 0.6912(13) 0.1571(8) 0.3269(18) 0.039(2) Uani 0.489(2) 1 d D . P A -2
H20B H 0.6949 0.0595 0.3283 0.046 Uiso 0.489(2) 1 calc R U P A -2
C21B C 0.8405(11) 0.2414(11) 0.3780(17) 0.040(3) Uani 0.489(2) 1 d D . P A -2
H21B H 0.9446 0.2003 0.4148 0.048 Uiso 0.489(2) 1 calc R U P A -2
C22B C 0.8381(6) 0.3805(8) 0.3753(11) 0.028(2) Uani 0.489(2) 1 d D . P A -2
H22B H 0.9402 0.4363 0.4100 0.034 Uiso 0.489(2) 1 calc R U P A -2
C23B C 0.6856(7) 0.4422(5) 0.3216(5) 0.0277(11) Uani 0.489(2) 1 d D . P A -2
C24B C 0.6605(5) 0.5955(4) 0.3245(4) 0.0272(8) Uani 0.489(2) 1 d . . P A -2
H24B H 0.7698 0.6518 0.3600 0.033 Uiso 0.489(2) 1 calc R U P A -2
C25B C 0.5546(16) 0.6316(12) 0.1973(8) 0.0293(17) Uani 0.489(2) 1 d . . P A -2
C26B C 0.586(2) 0.7438(16) 0.1434(14) 0.042(3) Uani 0.489(2) 1 d . . P A -2
H26B H 0.6853 0.8014 0.1844 0.050 Uiso 0.489(2) 1 calc R U P A -2
C27B C 0.4711(13) 0.7733(8) 0.0286(7) 0.0516(19) Uani 0.489(2) 1 d . . P A -2
H27B H 0.4952 0.8477 -0.0115 0.062 Uiso 0.489(2) 1 calc R U P A -2
C28B C 0.3229(13) 0.6940(10) -0.0263(7) 0.051(2) Uani 0.489(2) 1 d . . P A -2
H28B H 0.2438 0.7157 -0.1038 0.062 Uiso 0.489(2) 1 calc R U P A -2
C29B C 0.287(2) 0.5843(18) 0.028(2) 0.034(3) Uani 0.489(2) 1 d . . P A -2
H29B H 0.1837 0.5304 -0.0096 0.041 Uiso 0.489(2) 1 calc R U P A -2
C30B C 0.4055(19) 0.5543(14) 0.1409(8) 0.029(2) Uani 0.489(2) 1 d . . P A -2
Br1B Br 0.17739(7) 0.32965(6) 0.13952(8) 0.0386(2) Uani 0.489(2) 1 d . . 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
C1A O1A 1.1967 . ?
C1A N1A 1.3792 . ?
C1A C2A 1.5130 . ?
C2A C3A 1.3329 . ?
C2A S2A 1.7166 . ?
C3A C4A 1.5045 . ?
C3A S1A 1.7318 . ?
C4A O2A 1.1942 . ?
C4A N1A 1.2475 . ?
C5A N1A 1.4652 . ?
C5A C8A 1.5306 . ?
C5A C6A 1.5316 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5284 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5344 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.2063 . ?
C9A N2A 1.3768 . ?
C9A C10A 1.5134 . ?
C10A C11A 1.3342 . ?
C10A S1A 1.7170 . ?
C11A C12A 1.5035 . ?
C11A S2A 1.7325 . ?
C12A O4A 1.1977(13) . ?
C12A N2A 1.2905 . ?
C13A N2A 1.4652 . ?
C13A C16A 1.5307 . ?
C13A C14A 1.5337 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5366 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5386 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.378(15) . ?
C17A C18A 1.403(7) . ?
C17A Br1A 1.893(4) . ?
C18A C19A 1.402(5) . ?
C18A C23A 1.414(4) . ?
C19A C20A 1.383(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.404(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.354(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.398(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.393(7) . ?
C24A C25A 1.381(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.440(18) . ?
C25A C30A 1.480(19) . ?
C26A C27A 1.330(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.415(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.36(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.44(3) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.23(3) . ?
C1B N1B 1.395(18) . ?
C1B C2B 1.495(14) . ?
C2B C3B 1.548(5) . ?
C2B C24B 1.578(6) . ?
C2B S2B 1.850(6) . ?
C3B C4B 1.535(10) . ?
C3B C17B 1.606(6) . ?
C3B S1B 1.844(6) . ?
C4B O2B 1.160(18) . ?
C4B N1B 1.440(14) . ?
C5B N1B 1.51(2) . ?
C5B C8B 1.536(8) . ?
C5B C6B 1.544(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.537(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.540(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.17(3) . ?
C9B N2B 1.387(19) . ?
C9B C10B 1.526(14) . ?
C10B C11B 1.347(6) . ?
C10B S1B 1.718(6) . ?
C11B C12B 1.497(11) . ?
C11B S2B 1.718(5) . ?
C12B O4B 1.245(19) . ?
C12B N2B 1.334(17) . ?
C13B N2B 1.46(2) . ?
C13B C16B 1.524(9) . ?
C13B C14B 1.537(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.526(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.540(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.514(7) . ?
C17B C30B 1.548(15) . ?
C17B Br1B 1.936(4) . ?
C18B C19B 1.402(5) . ?
C18B C23B 1.414(4) . ?
C19B C20B 1.383(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.403(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.354(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.398(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.508(6) . ?
C24B C25B 1.497(10) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.368(17) . ?
C25B C30B 1.37(2) . ?
C26B C27B 1.391(13) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.374(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.37(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.39(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139.2 . . ?
O1A C1A C2A 121.7 . . ?
N1A C1A C2A 99.13(6) . . ?
C3A C2A C1A 108.9 . . ?
C3A C2A S2A 136.5 . . ?
C1A C2A S2A 114.62(6) . . ?
C2A C3A C4A 107.8 . . ?
C2A C3A S1A 126.2 . . ?
C4A C3A S1A 125.92(5) . . ?
O2A C4A N1A 129.4 . . ?
O2A C4A C3A 127.2 . . ?
N1A C4A C3A 103.4 . . ?
N1A C5A C8A 113.68(6) . . ?
N1A C5A C6A 120.3 . . ?
C8A C5A C6A 89.9 . . ?
N1A C5A H5A 110.4 . . ?
C8A C5A H5A 110.4 . . ?
C6A C5A H5A 110.4 . . ?
C7A C6A C5A 87.4 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6B 114.1 . . ?
C5A C6A H6B 114.1 . . ?
H6A C6A H6B 111.3 . . ?
C6A C7A C8A 89.9 . . ?
C6A C7A H7A 113.7 . . ?
C8A C7A H7A 113.7 . . ?
C6A C7A H7B 113.7 . . ?
C8A C7A H7B 113.7 . . ?
H7A C7A H7B 110.9 . . ?
C5A C8A C7A 87.2 . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C4A N1A C1A 120.7 . . ?
C4A N1A C5A 123.82(6) . . ?
C1A N1A C5A 114.49(6) . . ?
O3A C9A N2A 128.0 . . ?
O3A C9A C10A 130.1 . . ?
N2A C9A C10A 101.65(8) . . ?
C11A C10A C9A 107.8 . . ?
C11A C10A S1A 132.7 . . ?
C9A C10A S1A 119.51(8) . . ?
C10A C11A C12A 108.9 . . ?
C10A C11A S2A 129.8 . . ?
C12A C11A S2A 121.25(6) . . ?
O4A C12A N2A 126.3 . . ?
O4A C12A C11A 128.93(8) . . ?
N2A C12A C11A 103.69(6) . . ?
N2A C13A C16A 118.05(12) . . ?
N2A C13A C14A 115.90(6) . . ?
C16A C13A C14A 89.8 . . ?
N2A C13A H13A 110.5 . . ?
C16A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
C13A C14A C15A 86.9 . . ?
C13A C14A H14A 114.2 . . ?
C15A C14A H14A 114.2 . . ?
C13A C14A H14B 114.2 . . ?
C15A C14A H14B 114.2 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.4 . . ?
C14A C15A H15A 113.7 . . ?
C16A C15A H15A 113.7 . . ?
C14A C15A H15B 113.7 . . ?
C16A C15A H15B 113.7 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 86.9 . . ?
C13A C16A H16A 114.2 . . ?
C15A C16A H16A 114.2 . . ?
C13A C16A H16B 114.2 . . ?
C15A C16A H16B 114.2 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117.9 . . ?
C12A N2A C13A 127.79(7) . . ?
C9A N2A C13A 112.65(7) . . ?
C10A S1A C3A 98.7 . . ?
C2A S2A C11A 96.02(5) . . ?
C30A C17A C18A 124.0(6) . . ?
C30A C17A Br1A 116.9(6) . . ?
C18A C17A Br1A 119.1(3) . . ?
C19A C18A C17A 123.3(5) . . ?
C19A C18A C23A 118.8(3) . . ?
C17A C18A C23A 117.8(5) . . ?
C20A C19A C18A 119.9(4) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.1(5) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 120.8(4) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 120.1(4) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 119.3(5) . . ?
C24A C23A C18A 120.6(4) . . ?
C22A C23A C18A 120.1(3) . . ?
C25A C24A C23A 121.5(7) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 122.0(11) . . ?
C24A C25A C30A 119.3(10) . . ?
C26A C25A C30A 118.6(11) . . ?
C27A C26A C25A 121.4(14) . . ?
C27A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
C26A C27A C28A 119.9(10) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 123.1(12) . . ?
C29A C28A H28A 118.4 . . ?
C27A C28A H28A 118.4 . . ?
C28A C29A C30A 119.5(16) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A H29A 120.2 . . ?
C17A C30A C29A 126.1(13) . . ?
C17A C30A C25A 116.8(10) . . ?
C29A C30A C25A 117.1(14) . . ?
O1B C1B N1B 122.0(17) . . ?
O1B C1B C2B 124.6(16) . . ?
N1B C1B C2B 113.4(10) . . ?
C1B C2B C3B 104.0(5) . . ?
C1B C2B C24B 108.4(5) . . ?
C3B C2B C24B 110.3(3) . . ?
C1B C2B S2B 104.0(5) . . ?
C3B C2B S2B 121.0(3) . . ?
C24B C2B S2B 108.2(3) . . ?
C4B C3B C2B 104.6(4) . . ?
C4B C3B C17B 109.6(4) . . ?
C2B C3B C17B 107.8(3) . . ?
C4B C3B S1B 104.1(4) . . ?
C2B C3B S1B 119.7(3) . . ?
C17B C3B S1B 110.6(3) . . ?
O2B C4B N1B 124.7(12) . . ?
O2B C4B C3B 125.4(11) . . ?
N1B C4B C3B 109.8(9) . . ?
N1B C5B C8B 126.3(16) . . ?
N1B C5B C6B 121.0(14) . . ?
C8B C5B C6B 88.3(4) . . ?
N1B C5B H5B 106.3 . . ?
C8B C5B H5B 106.3 . . ?
C6B C5B H5B 106.3 . . ?
C7B C6B C5B 87.1(5) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.4(4) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C5B C8B C7B 87.3(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 108.2(12) . . ?
C1B N1B C5B 131.9(13) . . ?
C4B N1B C5B 119.7(13) . . ?
O3B C9B N2B 129(2) . . ?
O3B C9B C10B 128(2) . . ?
N2B C9B C10B 102.4(11) . . ?
C11B C10B C9B 108.8(6) . . ?
C11B C10B S1B 127.3(3) . . ?
C9B C10B S1B 123.9(6) . . ?
C10B C11B C12B 107.8(5) . . ?
C10B C11B S2B 126.7(3) . . ?
C12B C11B S2B 125.4(5) . . ?
O4B C12B N2B 127.2(12) . . ?
O4B C12B C11B 127.0(10) . . ?
N2B C12B C11B 105.7(9) . . ?
N2B C13B C16B 113.3(17) . . ?
N2B C13B C14B 118.7(14) . . ?
C16B C13B C14B 88.9(5) . . ?
N2B C13B H13B 111.4 . . ?
C16B C13B H13B 111.4 . . ?
C14B C13B H13B 111.4 . . ?
C15B C14B C13B 87.9(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.7(4) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.9(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C12B N2B C9B 115.2(13) . . ?
C12B N2B C13B 131.1(15) . . ?
C9B N2B C13B 112.6(14) . . ?
C10B S1B C3B 101.1(3) . . ?
C11B S2B C2B 100.8(2) . . ?
C18B C17B C30B 111.1(6) . . ?
C18B C17B C3B 104.8(3) . . ?
C30B C17B C3B 105.0(4) . . ?
C18B C17B Br1B 111.3(3) . . ?
C30B C17B Br1B 111.7(5) . . ?
C3B C17B Br1B 112.6(3) . . ?
C19B C18B C23B 118.9(3) . . ?
C19B C18B C17B 128.7(4) . . ?
C23B C18B C17B 112.2(4) . . ?
C20B C19B C18B 119.9(4) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.1(5) . . ?
C19B C20B H20B 119.9 . . ?
C21B C20B H20B 119.9 . . ?
C22B C21B C20B 120.8(4) . . ?
C22B C21B H21B 119.6 . . ?
C20B C21B H21B 119.6 . . ?
C21B C22B C23B 120.1(3) . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B C18B 120.1(3) . . ?
C22B C23B C24B 126.2(4) . . ?
C18B C23B C24B 113.4(4) . . ?
C25B C24B C23B 110.1(5) . . ?
C25B C24B C2B 105.7(5) . . ?
C23B C24B C2B 105.0(3) . . ?
C25B C24B H24B 111.9 . . ?
C23B C24B H24B 111.9 . . ?
C2B C24B H24B 111.9 . . ?
C26B C25B C30B 119.4(12) . . ?
C26B C25B C24B 125.0(11) . . ?
C30B C25B C24B 115.0(9) . . ?
C25B C26B C27B 120.0(15) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 119.4(10) . . ?
C28B C27B H27B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C29B C28B C27B 121.4(11) . . ?
C29B C28B H28B 119.3 . . ?
C27B C28B H28B 119.3 . . ?
C28B C29B C30B 118.0(13) . . ?
C28B C29B H29B 121.0 . . ?
C30B C29B H29B 121.0 . . ?
C25B C30B C29B 121.7(14) . . ?
C25B C30B C17B 112.1(8) . . ?
C29B C30B C17B 125.9(13) . . ?

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
O1A C1A C2A C3A -179.3 . . . . ?
N1A C1A C2A C3A -1.3 . . . . ?
O1A C1A C2A S2A 0.7 . . . . ?
N1A C1A C2A S2A 178.7 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
S2A C2A C3A C4A 180.0 . . . . ?
C1A C2A C3A S1A 180.0 . . . . ?
S2A C2A C3A S1A 0.0 . . . . ?
C2A C3A C4A O2A 178.9 . . . . ?
S1A C3A C4A O2A -1.1 . . . . ?
C2A C3A C4A N1A 1.4 . . . . ?
S1A C3A C4A N1A -178.6 . . . . ?
N1A C5A C6A C7A 135.6 . . . . ?
C8A C5A C6A C7A 17.9 . . . . ?
C5A C6A C7A C8A -17.9 . . . . ?
N1A C5A C8A C7A -140 . . . . ?
C6A C5A C8A C7A -17.9 . . . . ?
C6A C7A C8A C5A 17.9 . . . . ?
O2A C4A N1A C1A -180.0 . . . . ?
C3A C4A N1A C1A -2.6 . . . . ?
O2A C4A N1A C5A 12.3 . . . . ?
C3A C4A N1A C5A -170.4 . . . . ?
O1A C1A N1A C4A 180.0 . . . . ?
C2A C1A N1A C4A 2.5 . . . . ?
O1A C1A N1A C5A -11.1 . . . . ?
C2A C1A N1A C5A 171.4 . . . . ?
C8A C5A N1A C4A 33.2 . . . . ?
C6A C5A N1A C4A -71.5 . . . . ?
C8A C5A N1A C1A -135.3 . . . . ?
C6A C5A N1A C1A 120.0 . . . . ?
O3A C9A C10A C11A 172.4 . . . . ?
N2A C9A C10A C11A -1.4 . . . . ?
O3A C9A C10A S1A -7.7 . . . . ?
N2A C9A C10A S1A 178.5 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
S1A C10A C11A C12A -179.9 . . . . ?
C9A C10A C11A S2A -180.0 . . . . ?
S1A C10A C11A S2A 0.1 . . . . ?
C10A C11A C12A O4A 169.9 . . . . ?
S2A C11A C12A O4A -10.1 . . . . ?
C10A C11A C12A N2A 1.5 . . . . ?
S2A C11A C12A N2A -178.5 . . . . ?
N2A C13A C14A C15A -140 . . . . ?
C16A C13A C14A C15A -19.85(10) . . . . ?
C13A C14A C15A C16A 19.74(9) . . . . ?
N2A C13A C16A C15A 139.4 . . . . ?
C14A C13A C16A C15A 19.82(10) . . . . ?
C14A C15A C16A C13A -19.78(12) . . . . ?
O4A C12A N2A C9A -171.5 . . . . ?
C11A C12A N2A C9A -2.7 . . . . ?
O4A C12A N2A C13A -7.6 . . . . ?
C11A C12A N2A C13A 161.2 . . . . ?
O3A C9A N2A C12A -171.3 . . . . ?
C10A C9A N2A C12A 2.7 . . . . ?
O3A C9A N2A C13A 22.4 . . . . ?
C10A C9A N2A C13A -163.6 . . . . ?
C16A C13A N2A C12A -29.1 . . . . ?
C14A C13A N2A C12A 75.6 . . . . ?
C16A C13A N2A C9A 135.5 . . . . ?
C14A C13A N2A C9A -119.74(6) . . . . ?
C11A C10A S1A C3A -0.1 . . . . ?
C9A C10A S1A C3A 180.0 . . . . ?
C2A C3A S1A C10A 0.0 . . . . ?
C4A C3A S1A C10A -180.0 . . . . ?
C3A C2A S2A C11A 0.0 . . . . ?
C1A C2A S2A C11A 180.0 . . . . ?
C10A C11A S2A C2A 0.0 . . . . ?
C12A C11A S2A C2A 180.0 . . . . ?
C30A C17A C18A C19A -177.1(14) . . . . ?
Br1A C17A C18A C19A 1.4(14) . . . . ?
C30A C17A C18A C23A 0.7(9) . . . . ?
Br1A C17A C18A C23A 179.3(4) . . . . ?
C17A C18A C19A C20A 177.0(15) . . . . ?
C23A C18A C19A C20A -1(3) . . . . ?
C18A C19A C20A C21A -3(3) . . . . ?
C19A C20A C21A C22A 4(3) . . . . ?
C20A C21A C22A C23A -1(3) . . . . ?
C21A C22A C23A C24A -179.3(13) . . . . ?
C21A C22A C23A C18A -2.3(18) . . . . ?
C19A C18A C23A C24A -179.8(13) . . . . ?
C17A C18A C23A C24A 2.3(8) . . . . ?
C19A C18A C23A C22A 3.3(15) . . . . ?
C17A C18A C23A C22A -174.7(8) . . . . ?
C22A C23A C24A C25A 174.4(8) . . . . ?
C18A C23A C24A C25A -2.5(8) . . . . ?
C23A C24A C25A C26A -176.7(11) . . . . ?
C23A C24A C25A C30A -0.1(10) . . . . ?
C24A C25A C26A C27A 178.2(11) . . . . ?
C30A C25A C26A C27A 2(2) . . . . ?
C25A C26A C27A C28A -5(2) . . . . ?
C26A C27A C28A C29A 7(2) . . . . ?
C27A C28A C29A C30A -4(3) . . . . ?
C18A C17A C30A C29A 175.0(14) . . . . ?
Br1A C17A C30A C29A -3.6(16) . . . . ?
C18A C17A C30A C25A -3.2(11) . . . . ?
Br1A C17A C30A C25A 178.2(6) . . . . ?
C28A C29A C30A C17A -178.4(13) . . . . ?
C28A C29A C30A C25A 0(3) . . . . ?
C24A C25A C30A C17A 2.9(11) . . . . ?
C26A C25A C30A C17A 179.6(11) . . . . ?
C24A C25A C30A C29A -175.5(13) . . . . ?
C26A C25A C30A C29A 1.2(18) . . . . ?
O1B C1B C2B C3B 179.8(19) . . . . ?
N1B C1B C2B C3B -0.6(12) . . . . ?
O1B C1B C2B C24B -63(2) . . . . ?
N1B C1B C2B C24B 116.9(10) . . . . ?
O1B C1B C2B S2B 52(2) . . . . ?
N1B C1B C2B S2B -128.1(11) . . . . ?
C1B C2B C3B C4B 0.7(6) . . . . ?
C24B C2B C3B C4B -115.4(4) . . . . ?
S2B C2B C3B C4B 116.9(4) . . . . ?
C1B C2B C3B C17B 117.3(5) . . . . ?
C24B C2B C3B C17B 1.2(4) . . . . ?
S2B C2B C3B C17B -126.5(3) . . . . ?
C1B C2B C3B S1B -115.2(5) . . . . ?
C24B C2B C3B S1B 128.7(3) . . . . ?
S2B C2B C3B S1B 0.9(5) . . . . ?
C2B C3B C4B O2B -177.6(11) . . . . ?
C17B C3B C4B O2B 67.1(12) . . . . ?
S1B C3B C4B O2B -51.2(12) . . . . ?
C2B C3B C4B N1B -0.7(10) . . . . ?
C17B C3B C4B N1B -116.0(9) . . . . ?
S1B C3B C4B N1B 125.6(9) . . . . ?
N1B C5B C6B C7B 154.5(17) . . . . ?
C8B C5B C6B C7B 22.2(10) . . . . ?
C5B C6B C7B C8B -22.1(10) . . . . ?
N1B C5B C8B C7B -150.3(16) . . . . ?
C6B C5B C8B C7B -22.2(10) . . . . ?
C6B C7B C8B C5B 22.3(10) . . . . ?
O1B C1B N1B C4B 179.8(19) . . . . ?
C2B C1B N1B C4B 0.1(16) . . . . ?
O1B C1B N1B C5B 5(3) . . . . ?
C2B C1B N1B C5B -174.7(16) . . . . ?
O2B C4B N1B C1B 177.3(13) . . . . ?
C3B C4B N1B C1B 0.4(15) . . . . ?
O2B C4B N1B C5B -7(2) . . . . ?
C3B C4B N1B C5B 175.9(13) . . . . ?
C8B C5B N1B C1B -124(2) . . . . ?
C6B C5B N1B C1B 122.2(19) . . . . ?
C8B C5B N1B C4B 61(2) . . . . ?
C6B C5B N1B C4B -52(2) . . . . ?
O3B C9B C10B C11B 179(2) . . . . ?
N2B C9B C10B C11B 0.6(11) . . . . ?
O3B C9B C10B S1B -2(2) . . . . ?
N2B C9B C10B S1B 179.7(9) . . . . ?
C9B C10B C11B C12B 1.4(6) . . . . ?
S1B C10B C11B C12B -177.5(4) . . . . ?
C9B C10B C11B S2B 179.6(4) . . . . ?
S1B C10B C11B S2B 0.6(6) . . . . ?
C10B C11B C12B O4B 179.1(9) . . . . ?
S2B C11B C12B O4B 0.9(11) . . . . ?
C10B C11B C12B N2B -3.1(11) . . . . ?
S2B C11B C12B N2B 178.7(10) . . . . ?
N2B C13B C14B C15B -135.5(18) . . . . ?
C16B C13B C14B C15B -19.4(11) . . . . ?
C13B C14B C15B C16B 19.2(11) . . . . ?
N2B C13B C16B C15B 140.2(15) . . . . ?
C14B C13B C16B C15B 19.2(11) . . . . ?
C14B C15B C16B C13B -19.4(11) . . . . ?
O4B C12B N2B C9B -178.4(11) . . . . ?
C11B C12B N2B C9B 3.8(17) . . . . ?
O4B C12B N2B C13B -12(3) . . . . ?
C11B C12B N2B C13B 170.6(18) . . . . ?
O3B C9B N2B C12B 179(2) . . . . ?
C10B C9B N2B C12B -2.8(17) . . . . ?
O3B C9B N2B C13B 10(3) . . . . ?
C10B C9B N2B C13B -172.2(13) . . . . ?
C16B C13B N2B C12B -38(3) . . . . ?
C14B C13B N2B C12B 65(3) . . . . ?
C16B C13B N2B C9B 129.6(15) . . . . ?
C14B C13B N2B C9B -128.2(15) . . . . ?
C11B C10B S1B C3B 37.7(5) . . . . ?
C9B C10B S1B C3B -141.1(5) . . . . ?
C4B C3B S1B C10B -151.3(4) . . . . ?
C2B C3B S1B C10B -35.1(4) . . . . ?
C17B C3B S1B C10B 91.1(3) . . . . ?
C10B C11B S2B C2B -37.8(5) . . . . ?
C12B C11B S2B C2B 140.0(5) . . . . ?
C1B C2B S2B C11B 150.2(5) . . . . ?
C3B C2B S2B C11B 34.0(4) . . . . ?
C24B C2B S2B C11B -94.7(3) . . . . ?
C4B C3B C17B C18B 171.8(5) . . . . ?
C2B C3B C17B C18B 58.5(4) . . . . ?
S1B C3B C17B C18B -74.0(4) . . . . ?
C4B C3B C17B C30B 54.7(7) . . . . ?
C2B C3B C17B C30B -58.6(7) . . . . ?
S1B C3B C17B C30B 168.9(6) . . . . ?
C4B C3B C17B Br1B -67.1(5) . . . . ?
C2B C3B C17B Br1B 179.7(2) . . . . ?
S1B C3B C17B Br1B 47.2(4) . . . . ?
C30B C17B C18B C19B -135.6(14) . . . . ?
C3B C17B C18B C19B 111.6(14) . . . . ?
Br1B C17B C18B C19B -10.4(14) . . . . ?
C30B C17B C18B C23B 49.5(6) . . . . ?
C3B C17B C18B C23B -63.3(5) . . . . ?
Br1B C17B C18B C23B 174.7(4) . . . . ?
C23B C18B C19B C20B -1(3) . . . . ?
C17B C18B C19B C20B -176.1(14) . . . . ?
C18B C19B C20B C21B 2(3) . . . . ?
C19B C20B C21B C22B -1(3) . . . . ?
C20B C21B C22B C23B 0(3) . . . . ?
C21B C22B C23B C18B -0.1(17) . . . . ?
C21B C22B C23B C24B 172.6(12) . . . . ?
C19B C18B C23B C22B 0.7(15) . . . . ?
C17B C18B C23B C22B 176.2(7) . . . . ?
C19B C18B C23B C24B -172.9(12) . . . . ?
C17B C18B C23B C24B 2.6(6) . . . . ?
C22B C23B C24B C25B 133.1(9) . . . . ?
C18B C23B C24B C25B -53.8(7) . . . . ?
C22B C23B C24B C2B -113.6(8) . . . . ?
C18B C23B C24B C2B 59.5(5) . . . . ?
C1B C2B C24B C25B -56.3(8) . . . . ?
C3B C2B C24B C25B 57.1(6) . . . . ?
S2B C2B C24B C25B -168.4(5) . . . . ?
C1B C2B C24B C23B -172.6(6) . . . . ?
C3B C2B C24B C23B -59.3(4) . . . . ?
S2B C2B C24B C23B 75.2(4) . . . . ?
C23B C24B C25B C26B -136.5(13) . . . . ?
C2B C24B C25B C26B 110.7(13) . . . . ?
C23B C24B C25B C30B 52.4(11) . . . . ?
C2B C24B C25B C30B -60.4(10) . . . . ?
C30B C25B C26B C27B -4(2) . . . . ?
C24B C25B C26B C27B -174.8(11) . . . . ?
C25B C26B C27B C28B 4(2) . . . . ?
C26B C27B C28B C29B -1.4(18) . . . . ?
C27B C28B C29B C30B -1(2) . . . . ?
C26B C25B C30B C29B 2(2) . . . . ?
C24B C25B C30B C29B 173.6(13) . . . . ?
C26B C25B C30B C17B -171.7(12) . . . . ?
C24B C25B C30B C17B -0.1(13) . . . . ?
C28B C29B C30B C25B 0(2) . . . . ?
C28B C29B C30B C17B 173.2(11) . . . . ?
C18B C17B C30B C25B -51.6(10) . . . . ?
C3B C17B C30B C25B 61.1(10) . . . . ?
Br1B C17B C30B C25B -176.5(8) . . . . ?
C18B C17B C30B C29B 135.0(14) . . . . ?
C3B C17B C30B C29B -112.3(13) . . . . ?
Br1B C17B C30B C29B 10.1(15) . . . . ?

_refine_diff_density_max         1.636
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_D4Br_12h
_database_code_depnum_ccdc_archive 'CCDC 1503015'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.86(C30 H23 Br N2 O4 S2), 0.14(C16 H14 N2 O4 S2), 1.14(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5997(2)
_cell_length_b                   9.7097(2)
_cell_length_c                   11.6134(3)
_cell_angle_alpha                94.6020(10)
_cell_angle_beta                 111.523(2)
_cell_angle_gamma                91.4720(10)
_cell_volume                     897.61(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_process_details   
;
Absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18248
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4333
_reflns_number_gt                3607
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+0.4108P] 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         4333
_refine_ls_number_parameters     496
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.006
_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
C1A C 0.495(4) 0.782(3) 0.420(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C2A C 0.512(3) 0.641(3) 0.464(2) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C3A C 0.366(3) 0.570(3) 0.412(2) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C4A C 0.242(3) 0.659(3) 0.330(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C5A C 0.244(4) 0.912(3) 0.321(3) 0.020(3) Uiso 0.070(2) 1 d DG U P A -1
H5A H 0.3291 0.9918 0.3478 0.024 Uiso 0.070(2) 1 calc R U P A -1
C6A C 0.131(5) 0.921(3) 0.186(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H6A H 0.0734 0.8317 0.1418 0.024 Uiso 0.070(2) 1 calc R U P A -1
H6B H 0.1842 0.9690 0.1371 0.024 Uiso 0.070(2) 1 calc R U P A -1
C7A C 0.024(4) 1.013(3) 0.238(4) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H7A H 0.0536 1.1128 0.2446 0.024 Uiso 0.070(2) 1 calc R U P A -1
H7B H -0.0980 0.9923 0.1947 0.024 Uiso 0.070(2) 1 calc R U P A -1
C8A C 0.098(4) 0.948(3) 0.361(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H8A H 0.0315 0.8662 0.3679 0.024 Uiso 0.070(2) 1 calc R U P A -1
H8B H 0.1294 1.0146 0.4360 0.024 Uiso 0.070(2) 1 calc R U P A -1
N1A N 0.332(4) 0.784(3) 0.342(3) 0.020(3) Uiso 0.070(2) 1 d DG U P A -1
O1A O 0.605(4) 0.871(3) 0.460(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
O2A O 0.103(4) 0.617(3) 0.269(4) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C9A C 0.527(3) 0.218(3) 0.580(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C10A C 0.498(3) 0.357(3) 0.530(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C11A C 0.638(3) 0.437(3) 0.577(2) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C12A C 0.763(3) 0.349(3) 0.659(2) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C13A C 0.765(4) 0.086(3) 0.689(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H13A H 0.6712 0.0134 0.6607 0.024 Uiso 0.070(2) 1 calc R U P A -1
C14A C 0.876(4) 0.063(3) 0.821(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H14A H 0.8176 0.0144 0.8668 0.024 Uiso 0.070(2) 1 calc R U P A -1
H14B H 0.9417 0.1466 0.8709 0.024 Uiso 0.070(2) 1 calc R U P A -1
C15A C 0.974(4) -0.032(3) 0.764(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H15A H 0.9393 -0.1311 0.7567 0.024 Uiso 0.070(2) 1 calc R U P A -1
H15B H 1.0966 -0.0159 0.8054 0.024 Uiso 0.070(2) 1 calc R U P A -1
C16A C 0.900(4) 0.035(3) 0.643(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
H16A H 0.8574 -0.0313 0.5676 0.024 Uiso 0.070(2) 1 calc R U P A -1
H16B H 0.9736 0.1103 0.6334 0.024 Uiso 0.070(2) 1 calc R U P A -1
N2A N 0.693(3) 0.217(3) 0.653(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
O3A O 0.424(3) 0.126(3) 0.568(4) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
O4A O 0.909(3) 0.377(3) 0.704(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
S1A S 0.310(3) 0.401(3) 0.427(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
S2A S 0.704(3) 0.604(3) 0.567(3) 0.020(3) Uiso 0.070(2) 1 d G U P A -1
C17A C 0.3994(5) 0.4127(4) 0.1451(3) 0.0327(7) Uani 0.570(2) 1 d . . P B -1
C18A C 0.5441(6) 0.3599(6) 0.2284(5) 0.0321(12) Uani 0.570(2) 1 d D . P B -1
C19A C 0.5471(13) 0.2258(9) 0.270(2) 0.040(4) Uani 0.570(2) 1 d D . P B -1
H19A H 0.4466 0.1690 0.2454 0.048 Uiso 0.570(2) 1 calc R U P B -1
C20A C 0.6962(16) 0.1788(8) 0.3458(13) 0.048(3) Uani 0.570(2) 1 d D . P B -1
H20A H 0.6987 0.0890 0.3732 0.058 Uiso 0.570(2) 1 calc R U P B -1
C21A C 0.8448(12) 0.2631(13) 0.383(3) 0.052(4) Uani 0.570(2) 1 d D . P B -1
H21A H 0.9480 0.2271 0.4305 0.062 Uiso 0.570(2) 1 calc R U P B -1
C22A C 0.8435(7) 0.3954(11) 0.3518(9) 0.034(2) Uani 0.570(2) 1 d D . P B -1
H22A H 0.9441 0.4527 0.3813 0.041 Uiso 0.570(2) 1 calc R U P B -1
C23A C 0.6926(6) 0.4467(5) 0.2759(5) 0.0311(10) Uani 0.570(2) 1 d D . P B -1
C24A C 0.6924(5) 0.5813(4) 0.2428(3) 0.0340(8) Uani 0.570(2) 1 d . . P B -1
H24A H 0.7923 0.6393 0.2775 0.041 Uiso 0.570(2) 1 calc R U P B -1
C25A C 0.5480(14) 0.6329(12) 0.1594(6) 0.0321(16) Uani 0.570(2) 1 d . . P B -1
C26A C 0.5502(17) 0.7689(15) 0.1207(13) 0.044(2) Uani 0.570(2) 1 d . . P B -1
H26A H 0.6501 0.8269 0.1546 0.052 Uiso 0.570(2) 1 calc R U P B -1
C27A C 0.4134(9) 0.8153(8) 0.0375(7) 0.0548(16) Uani 0.570(2) 1 d . . P B -1
H27A H 0.4145 0.9077 0.0162 0.066 Uiso 0.570(2) 1 calc R U P B -1
C28A C 0.2667(9) 0.7269(9) -0.0192(7) 0.0524(17) Uani 0.570(2) 1 d . . P B -1
H28A H 0.1728 0.7596 -0.0819 0.063 Uiso 0.570(2) 1 calc R U P B -1
C29A C 0.256(3) 0.5972(19) 0.013(2) 0.044(4) Uani 0.570(2) 1 d . . P B -1
H29A H 0.1544 0.5420 -0.0256 0.053 Uiso 0.570(2) 1 calc R U P B -1
C30A C 0.3960(13) 0.5412(11) 0.1055(7) 0.0282(15) Uani 0.570(2) 1 d . . P B -1
Br1A Br 0.19902(6) 0.29756(6) 0.07875(8) 0.0532(2) Uani 0.570(2) 1 d . . P B -1
C1B C 0.5008(14) 0.7682(14) 0.4010(12) 0.026(2) Uani 0.430(2) 1 d . . P A -2
C2B C 0.5498(6) 0.6212(4) 0.4059(4) 0.0242(8) Uani 0.430(2) 1 d . . P A -2
C3B C 0.3810(5) 0.5339(4) 0.3466(4) 0.0243(8) Uani 0.430(2) 1 d . . P A -2
C4B C 0.2482(13) 0.6416(10) 0.3117(9) 0.0260(16) Uani 0.430(2) 1 d . . P A -2
C5B C 0.2174(16) 0.9013(15) 0.3086(14) 0.034(2) Uani 0.430(2) 1 d D U P A -2
H5B H 0.3037 0.9802 0.3340 0.041 Uiso 0.430(2) 1 calc R U P A -2
C6B C 0.0980(14) 0.9103(15) 0.1731(12) 0.044(2) Uani 0.430(2) 1 d D U P A -2
H6C H 0.1500 0.9556 0.1216 0.052 Uiso 0.430(2) 1 calc R U P A -2
H6D H 0.0378 0.8213 0.1304 0.052 Uiso 0.430(2) 1 calc R U P A -2
C7B C -0.0053(17) 1.0063(18) 0.2254(17) 0.039(2) Uani 0.430(2) 1 d D U P A -2
H7C H 0.0264 1.1060 0.2306 0.047 Uiso 0.430(2) 1 calc R U P A -2
H7D H -0.1279 0.9877 0.1840 0.047 Uiso 0.430(2) 1 calc R U P A -2
C8B C 0.071(2) 0.942(2) 0.3489(14) 0.034(2) Uani 0.430(2) 1 d D U P A -2
H8C H 0.0037 0.8619 0.3571 0.041 Uiso 0.430(2) 1 calc R U P A -2
H8D H 0.1046 1.0095 0.4234 0.041 Uiso 0.430(2) 1 calc R U P A -2
N1B N 0.299(2) 0.7748(14) 0.3485(19) 0.032(3) Uani 0.430(2) 1 d D U P A -2
O1B O 0.599(3) 0.872(2) 0.436(2) 0.032(3) Uani 0.430(2) 1 d . . P A -2
O2B O 0.099(2) 0.614(2) 0.263(2) 0.038(3) Uani 0.430(2) 1 d . . P A -2
C9B C 0.5326(18) 0.2235(15) 0.5809(15) 0.028(2) Uani 0.430(2) 1 d . U P A -2
C10B C 0.5039(7) 0.3708(5) 0.5402(6) 0.0265(12) Uani 0.430(2) 1 d . . P A -2
C11B C 0.6514(6) 0.4445(5) 0.5911(5) 0.0248(11) Uani 0.430(2) 1 d . . P A -2
C12B C 0.7844(14) 0.3527(10) 0.6612(10) 0.0289(18) Uani 0.430(2) 1 d . U P A -2
C13B C 0.756(2) 0.0960(16) 0.6924(14) 0.037(2) Uani 0.430(2) 1 d D U P A -2
H13B H 0.6729 0.0154 0.6555 0.044 Uiso 0.430(2) 1 calc R U P A -2
C14B C 0.8526(13) 0.0815(12) 0.8310(11) 0.035(2) Uani 0.430(2) 1 d D U P A -2
H14C H 0.8983 0.1706 0.8816 0.042 Uiso 0.430(2) 1 calc R U P A -2
H14D H 0.7905 0.0256 0.8696 0.042 Uiso 0.430(2) 1 calc R U P A -2
C15B C 0.980(2) 0.0021(19) 0.7939(13) 0.041(2) Uani 0.430(2) 1 d D U P A -2
H15C H 0.9606 -0.0998 0.7855 0.049 Uiso 0.430(2) 1 calc R U P A -2
H15D H 1.0983 0.0306 0.8462 0.049 Uiso 0.430(2) 1 calc R U P A -2
C16B C 0.916(3) 0.067(2) 0.6694(13) 0.043(2) Uani 0.430(2) 1 d D U P A -2
H16C H 0.9817 0.1513 0.6680 0.051 Uiso 0.430(2) 1 calc R U P A -2
H16D H 0.8983 0.0005 0.5959 0.051 Uiso 0.430(2) 1 calc R U P A -2
N2B N 0.672(2) 0.2263(12) 0.6569(18) 0.028(2) Uani 0.430(2) 1 d . U P A -2
O3B O 0.430(3) 0.131(3) 0.555(3) 0.037(3) Uani 0.430(2) 1 d . . P A -2
O4B O 0.932(2) 0.379(2) 0.718(2) 0.039(2) Uani 0.430(2) 1 d . . P A -2
S1B S 0.3134(6) 0.4233(4) 0.4435(4) 0.0297(7) Uani 0.430(2) 1 d . . P A -2
S2B S 0.6856(7) 0.6154(4) 0.5708(7) 0.0270(8) Uani 0.430(2) 1 d . . P A -2
C17B C 0.3820(5) 0.4462(4) 0.2245(4) 0.0254(8) Uani 0.430(2) 1 d . . P A -2
C18B C 0.5343(8) 0.3597(7) 0.2691(6) 0.0256(14) Uani 0.430(2) 1 d D . P A -2
C19B C 0.5406(17) 0.2137(12) 0.270(3) 0.041(6) Uani 0.430(2) 1 d D . P A -2
H19B H 0.4407 0.1559 0.2337 0.049 Uiso 0.430(2) 1 calc R U P A -2
C20B C 0.6921(18) 0.1563(9) 0.3244(18) 0.036(2) Uani 0.430(2) 1 d D . P A -2
H20B H 0.6969 0.0587 0.3246 0.043 Uiso 0.430(2) 1 calc R U P A -2
C21B C 0.8395(18) 0.2419(15) 0.380(3) 0.042(4) Uani 0.430(2) 1 d D . P A -2
H21B H 0.9426 0.2013 0.4196 0.050 Uiso 0.430(2) 1 calc R U P A -2
C22B C 0.8378(8) 0.3817(12) 0.3768(12) 0.026(2) Uani 0.430(2) 1 d D . P A -2
H22B H 0.9394 0.4376 0.4120 0.032 Uiso 0.430(2) 1 calc R U P A -2
C23B C 0.6850(8) 0.4429(6) 0.3216(6) 0.0265(12) Uani 0.430(2) 1 d D . P A -2
C24B C 0.6602(6) 0.5960(4) 0.3246(4) 0.0269(9) Uani 0.430(2) 1 d . . P A -2
H24B H 0.7691 0.6522 0.3601 0.032 Uiso 0.430(2) 1 calc R U P A -2
C25B C 0.5562(19) 0.6320(14) 0.1980(8) 0.0283(19) Uani 0.430(2) 1 d . . P A -2
C26B C 0.586(3) 0.7438(18) 0.1444(18) 0.044(3) Uani 0.430(2) 1 d . . P A -2
H26B H 0.6858 0.8013 0.1853 0.053 Uiso 0.430(2) 1 calc R U P A -2
C27B C 0.4714(15) 0.7752(9) 0.0285(9) 0.053(2) Uani 0.430(2) 1 d . . P A -2
H27B H 0.4962 0.8499 -0.0112 0.064 Uiso 0.430(2) 1 calc R U P A -2
C28B C 0.3220(14) 0.6961(10) -0.0269(8) 0.050(2) Uani 0.430(2) 1 d . . P A -2
H28B H 0.2429 0.7181 -0.1041 0.060 Uiso 0.430(2) 1 calc R U P A -2
C29B C 0.287(3) 0.585(2) 0.030(2) 0.036(4) Uani 0.430(2) 1 d . . P A -2
H29B H 0.1850 0.5296 -0.0078 0.044 Uiso 0.430(2) 1 calc R U P A -2
C30B C 0.405(2) 0.5567(14) 0.1413(9) 0.029(2) Uani 0.430(2) 1 d . . P A -2
Br1B Br 0.17825(7) 0.32992(6) 0.14055(8) 0.0374(2) Uani 0.430(2) 1 d . . 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
C1A O1A 1.1922 . ?
C1A N1A 1.3650 . ?
C1A C2A 1.4994 . ?
C2A C3A 1.3224 . ?
C2A S2A 1.7103 . ?
C3A C4A 1.4949 . ?
C3A S1A 1.7318 . ?
C4A O2A 1.1860 . ?
C4A N1A 1.3871 . ?
C5A N1A 1.4537 . ?
C5A C6A 1.5195 . ?
C5A C8A 1.5339 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5346 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5320 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.2016 . ?
C9A N2A 1.3620 . ?
C9A C10A 1.5019 . ?
C10A C11A 1.3253 . ?
C10A S1A 1.7119 . ?
C11A C12A 1.4924 . ?
C11A S2A 1.7320 . ?
C12A O4A 1.1860 . ?
C12A N2A 1.3855 . ?
C13A N2A 1.4543 . ?
C13A C14A 1.5154 . ?
C13A C16A 1.5277 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5241 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5254 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.361(12) . ?
C17A C18A 1.406(7) . ?
C17A Br1A 1.898(4) . ?
C18A C23A 1.414(5) . ?
C18A C19A 1.421(9) . ?
C19A C20A 1.377(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.405(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.361(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.405(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.391(6) . ?
C24A C25A 1.400(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.430(16) . ?
C25A C30A 1.464(16) . ?
C26A C27A 1.336(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.416(12) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.35(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.44(2) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.24(3) . ?
C1B C2B 1.498(14) . ?
C1B N1B 1.62(2) . ?
C2B C3B 1.553(6) . ?
C2B C24B 1.577(6) . ?
C2B S2B 1.848(8) . ?
C3B C4B 1.533(10) . ?
C3B C17B 1.597(6) . ?
C3B S1B 1.843(7) . ?
C4B O2B 1.21(2) . ?
C4B N1B 1.34(2) . ?
C5B N1B 1.453(5) . ?
C5B C8B 1.541(7) . ?
C5B C6B 1.543(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.541(8) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.535(8) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.18(3) . ?
C9B N2B 1.20(2) . ?
C9B C10B 1.539(15) . ?
C10B C11B 1.344(6) . ?
C10B S1B 1.729(7) . ?
C11B C12B 1.501(12) . ?
C11B S2B 1.727(6) . ?
C12B O4B 1.21(2) . ?
C12B N2B 1.53(2) . ?
C13B N2B 1.484(9) . ?
C13B C16B 1.519(9) . ?
C13B C14B 1.536(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.526(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.539(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.522(8) . ?
C17B C30B 1.557(16) . ?
C17B Br1B 1.940(4) . ?
C18B C23B 1.411(5) . ?
C18B C19B 1.421(9) . ?
C19B C20B 1.377(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.405(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.405(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.507(7) . ?
C24B C25B 1.489(11) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.36(2) . ?
C25B C30B 1.38(2) . ?
C26B C27B 1.409(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.385(16) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.39(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.38(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 131.8 . . ?
O1A C1A C2A 122.9 . . ?
N1A C1A C2A 105.0 . . ?
C3A C2A C1A 109.0 . . ?
C3A C2A S2A 134.0 . . ?
C1A C2A S2A 117.0 . . ?
C2A C3A C4A 108.7 . . ?
C2A C3A S1A 129.9 . . ?
C4A C3A S1A 121.5 . . ?
O2A C4A N1A 133.9 . . ?
O2A C4A C3A 121.3 . . ?
N1A C4A C3A 104.8 . . ?
N1A C5A C6A 114.2 . . ?
N1A C5A C8A 125.1 . . ?
C6A C5A C8A 89.3 . . ?
N1A C5A H5A 108.8 . . ?
C6A C5A H5A 108.8 . . ?
C8A C5A H5A 108.8 . . ?
C5A C6A C7A 86.6 . . ?
C5A C6A H6A 114.2 . . ?
C7A C6A H6A 114.2 . . ?
C5A C6A H6B 114.2 . . ?
C7A C6A H6B 114.2 . . ?
H6A C6A H6B 111.4 . . ?
C8A C7A C6A 88.8 . . ?
C8A C7A H7A 113.8 . . ?
C6A C7A H7A 113.8 . . ?
C8A C7A H7B 113.8 . . ?
C6A C7A H7B 113.8 . . ?
H7A C7A H7B 111.1 . . ?
C7A C8A C5A 86.2 . . ?
C7A C8A H8A 114.3 . . ?
C5A C8A H8A 114.3 . . ?
C7A C8A H8B 114.3 . . ?
C5A C8A H8B 114.3 . . ?
H8A C8A H8B 111.4 . . ?
C1A N1A C4A 112.6 . . ?
C1A N1A C5A 122.3 . . ?
C4A N1A C5A 119.8 . . ?
O3A C9A N2A 124.6 . . ?
O3A C9A C10A 127.5 . . ?
N2A C9A C10A 107.5 . . ?
C11A C10A C9A 110.1 . . ?
C11A C10A S1A 125.8 . . ?
C9A C10A S1A 124.0 . . ?
C10A C11A C12A 104.2 . . ?
C10A C11A S2A 138.0 . . ?
C12A C11A S2A 117.8 . . ?
O4A C12A N2A 123.2 . . ?
O4A C12A C11A 124.5 . . ?
N2A C12A C11A 110.8 . . ?
N2A C13A C14A 124.2 . . ?
N2A C13A C16A 118.9 . . ?
C14A C13A C16A 89.8 . . ?
N2A C13A H13A 107.4 . . ?
C14A C13A H13A 107.4 . . ?
C16A C13A H13A 107.4 . . ?
C13A C14A C15A 87.4 . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.6 . . ?
C14A C15A H15A 113.7 . . ?
C16A C15A H15A 113.7 . . ?
C14A C15A H15B 113.7 . . ?
C16A C15A H15B 113.7 . . ?
H15A C15A H15B 111.0 . . ?
C15A C16A C13A 86.9 . . ?
C15A C16A H16A 114.2 . . ?
C13A C16A H16A 114.2 . . ?
C15A C16A H16B 114.2 . . ?
C13A C16A H16B 114.2 . . ?
H16A C16A H16B 111.3 . . ?
C9A N2A C12A 107.1 . . ?
C9A N2A C13A 119.3 . . ?
C12A N2A C13A 132.7 . . ?
C10A S1A C3A 99.1 . . ?
C2A S2A C11A 93.2 . . ?
C30A C17A C18A 123.5(6) . . ?
C30A C17A Br1A 117.6(5) . . ?
C18A C17A Br1A 118.8(3) . . ?
C17A C18A C23A 118.0(5) . . ?
C17A C18A C19A 123.4(5) . . ?
C23A C18A C19A 118.6(4) . . ?
C20A C19A C18A 119.7(6) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C19A C20A C21A 120.3(7) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 121.2(5) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C23A 119.6(4) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 119.4(5) . . ?
C24A C23A C18A 120.4(4) . . ?
C22A C23A C18A 120.1(4) . . ?
C23A C24A C25A 121.3(6) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C24A C25A C26A 121.3(10) . . ?
C24A C25A C30A 118.5(9) . . ?
C26A C25A C30A 120.1(10) . . ?
C27A C26A C25A 120.8(12) . . ?
C27A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
C26A C27A C28A 120.1(9) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 122.1(11) . . ?
C29A C28A H28A 119.0 . . ?
C27A C28A H28A 119.0 . . ?
C28A C29A C30A 121.3(14) . . ?
C28A C29A H29A 119.4 . . ?
C30A C29A H29A 119.4 . . ?
C17A C30A C29A 126.2(10) . . ?
C17A C30A C25A 118.2(9) . . ?
C29A C30A C25A 115.6(11) . . ?
O1B C1B C2B 125.4(14) . . ?
O1B C1B N1B 123.7(15) . . ?
C2B C1B N1B 110.8(10) . . ?
C1B C2B C3B 104.3(6) . . ?
C1B C2B C24B 108.6(5) . . ?
C3B C2B C24B 110.3(3) . . ?
C1B C2B S2B 103.1(6) . . ?
C3B C2B S2B 121.6(4) . . ?
C24B C2B S2B 108.1(4) . . ?
C4B C3B C2B 104.4(5) . . ?
C4B C3B C17B 110.4(5) . . ?
C2B C3B C17B 107.8(4) . . ?
C4B C3B S1B 103.8(4) . . ?
C2B C3B S1B 119.2(3) . . ?
C17B C3B S1B 110.8(3) . . ?
O2B C4B N1B 117.4(13) . . ?
O2B C4B C3B 124.5(12) . . ?
N1B C4B C3B 117.8(10) . . ?
N1B C5B C8B 118.5(14) . . ?
N1B C5B C6B 121.4(14) . . ?
C8B C5B C6B 87.6(4) . . ?
N1B C5B H5B 109.1 . . ?
C8B C5B H5B 109.1 . . ?
C6B C5B H5B 109.1 . . ?
C7B C6B C5B 87.4(4) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C8B C7B C6B 87.9(4) . . ?
C8B C7B H7C 114.0 . . ?
C6B C7B H7C 114.0 . . ?
C8B C7B H7D 114.0 . . ?
C6B C7B H7D 114.0 . . ?
H7C C7B H7D 111.2 . . ?
C7B C8B C5B 87.7(4) . . ?
C7B C8B H8C 114.0 . . ?
C5B C8B H8C 114.0 . . ?
C7B C8B H8D 114.0 . . ?
C5B C8B H8D 114.0 . . ?
H8C C8B H8D 111.2 . . ?
C4B N1B C5B 131.3(15) . . ?
C4B N1B C1B 101.9(11) . . ?
C5B N1B C1B 121.9(13) . . ?
O3B C9B N2B 126(2) . . ?
O3B C9B C10B 126.2(18) . . ?
N2B C9B C10B 106.7(12) . . ?
C11B C10B C9B 107.5(7) . . ?
C11B C10B S1B 128.4(4) . . ?
C9B C10B S1B 124.1(7) . . ?
C10B C11B C12B 109.4(5) . . ?
C10B C11B S2B 125.4(4) . . ?
C12B C11B S2B 125.1(5) . . ?
O4B C12B C11B 129.7(11) . . ?
O4B C12B N2B 130.7(13) . . ?
C11B C12B N2B 98.8(9) . . ?
N2B C13B C16B 120.0(15) . . ?
N2B C13B C14B 118.5(13) . . ?
C16B C13B C14B 88.5(5) . . ?
N2B C13B H13B 109.4 . . ?
C16B C13B H13B 109.4 . . ?
C14B C13B H13B 109.4 . . ?
C15B C14B C13B 88.1(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.1(4) . . ?
C14B C15B H15C 114.0 . . ?
C16B C15B H15C 114.0 . . ?
C14B C15B H15D 114.0 . . ?
C16B C15B H15D 114.0 . . ?
H15C C15B H15D 111.2 . . ?
C13B C16B C15B 88.3(5) . . ?
C13B C16B H16C 113.9 . . ?
C15B C16B H16C 113.9 . . ?
C13B C16B H16D 113.9 . . ?
C15B C16B H16D 113.9 . . ?
H16C C16B H16D 111.1 . . ?
C9B N2B C13B 120.7(14) . . ?
C9B N2B C12B 115.0(13) . . ?
C13B N2B C12B 116.9(14) . . ?
C10B S1B C3B 100.9(3) . . ?
C11B S2B C2B 101.0(3) . . ?
C18B C17B C30B 111.2(7) . . ?
C18B C17B C3B 105.3(4) . . ?
C30B C17B C3B 104.5(4) . . ?
C18B C17B Br1B 111.2(3) . . ?
C30B C17B Br1B 111.7(5) . . ?
C3B C17B Br1B 112.6(3) . . ?
C23B C18B C19B 118.9(5) . . ?
C23B C18B C17B 112.0(5) . . ?
C19B C18B C17B 129.0(6) . . ?
C20B C19B C18B 119.8(6) . . ?
C20B C19B H19B 120.1 . . ?
C18B C19B H19B 120.1 . . ?
C19B C20B C21B 120.1(7) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 121.4(5) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C23B 119.6(5) . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B C18B 120.1(4) . . ?
C22B C23B C24B 125.7(6) . . ?
C18B C23B C24B 113.7(5) . . ?
C25B C24B C23B 110.0(6) . . ?
C25B C24B C2B 105.8(6) . . ?
C23B C24B C2B 104.9(4) . . ?
C25B C24B H24B 111.9 . . ?
C23B C24B H24B 111.9 . . ?
C2B C24B H24B 111.9 . . ?
C26B C25B C30B 118.5(13) . . ?
C26B C25B C24B 125.2(12) . . ?
C30B C25B C24B 115.5(10) . . ?
C25B C26B C27B 120.5(17) . . ?
C25B C26B H26B 119.8 . . ?
C27B C26B H26B 119.8 . . ?
C28B C27B C26B 119.4(11) . . ?
C28B C27B H27B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C27B C28B C29B 120.4(12) . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C30B C29B C28B 117.8(15) . . ?
C30B C29B H29B 121.1 . . ?
C28B C29B H29B 121.1 . . ?
C29B C30B C25B 123.2(15) . . ?
C29B C30B C17B 125.3(14) . . ?
C25B C30B C17B 111.3(9) . . ?

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
O1A C1A C2A C3A 174.6 . . . . ?
N1A C1A C2A C3A 0.6 . . . . ?
O1A C1A C2A S2A -5.2 . . . . ?
N1A C1A C2A S2A -179.3 . . . . ?
C1A C2A C3A C4A -0.2 . . . . ?
S2A C2A C3A C4A 179.6 . . . . ?
C1A C2A C3A S1A 179.8 . . . . ?
S2A C2A C3A S1A -0.5 . . . . ?
C2A C3A C4A O2A 177.3 . . . . ?
S1A C3A C4A O2A -2.6 . . . . ?
C2A C3A C4A N1A -0.3 . . . . ?
S1A C3A C4A N1A 179.8 . . . . ?
N1A C5A C6A C7A 151.2 . . . . ?
C8A C5A C6A C7A 22.5 . . . . ?
C5A C6A C7A C8A -22.5 . . . . ?
C6A C7A C8A C5A 22.3 . . . . ?
N1A C5A C8A C7A -142.1 . . . . ?
C6A C5A C8A C7A -22.6 . . . . ?
O1A C1A N1A C4A -174.0 . . . . ?
C2A C1A N1A C4A -0.7 . . . . ?
O1A C1A N1A C5A -19.9 . . . . ?
C2A C1A N1A C5A 153.4 . . . . ?
O2A C4A N1A C1A -176.5 . . . . ?
C3A C4A N1A C1A 0.6 . . . . ?
O2A C4A N1A C5A 28.7 . . . . ?
C3A C4A N1A C5A -154.2 . . . . ?
C6A C5A N1A C1A 139.5 . . . . ?
C8A C5A N1A C1A -113.0 . . . . ?
C6A C5A N1A C4A -68.1 . . . . ?
C8A C5A N1A C4A 39.3 . . . . ?
O3A C9A C10A C11A 170.6 . . . . ?
N2A C9A C10A C11A -3.1 . . . . ?
O3A C9A C10A S1A -9.6 . . . . ?
N2A C9A C10A S1A 176.7 . . . . ?
C9A C10A C11A C12A 0.4 . . . . ?
S1A C10A C11A C12A -179.4 . . . . ?
C9A C10A C11A S2A -179.8 . . . . ?
S1A C10A C11A S2A 0.4 . . . . ?
C10A C11A C12A O4A 168.7 . . . . ?
S2A C11A C12A O4A -11.2 . . . . ?
C10A C11A C12A N2A 2.4 . . . . ?
S2A C11A C12A N2A -177.4 . . . . ?
N2A C13A C14A C15A -144.3 . . . . ?
C16A C13A C14A C15A -18.7 . . . . ?
C13A C14A C15A C16A 18.8 . . . . ?
C14A C15A C16A C13A -18.6 . . . . ?
N2A C13A C16A C15A 148.5 . . . . ?
C14A C13A C16A C15A 18.7 . . . . ?
O3A C9A N2A C12A -169.4 . . . . ?
C10A C9A N2A C12A 4.4 . . . . ?
O3A C9A N2A C13A 20.6 . . . . ?
C10A C9A N2A C13A -165.6 . . . . ?
O4A C12A N2A C9A -170.9 . . . . ?
C11A C12A N2A C9A -4.4 . . . . ?
O4A C12A N2A C13A -2.8 . . . . ?
C11A C12A N2A C13A 163.7 . . . . ?
C14A C13A N2A C9A -133.2 . . . . ?
C16A C13A N2A C9A 115.0 . . . . ?
C14A C13A N2A C12A 59.9 . . . . ?
C16A C13A N2A C12A -51.9 . . . . ?
C11A C10A S1A C3A -0.3 . . . . ?
C9A C10A S1A C3A 179.9 . . . . ?
C2A C3A S1A C10A 0.4 . . . . ?
C4A C3A S1A C10A -179.7 . . . . ?
C3A C2A S2A C11A 0.3 . . . . ?
C1A C2A S2A C11A -180.0 . . . . ?
C10A C11A S2A C2A -0.3 . . . . ?
C12A C11A S2A C2A 179.6 . . . . ?
C30A C17A C18A C23A 1.8(8) . . . . ?
Br1A C17A C18A C23A 179.4(4) . . . . ?
C30A C17A C18A C19A 179.7(16) . . . . ?
Br1A C17A C18A C19A -2.6(16) . . . . ?
C17A C18A C19A C20A 176.2(16) . . . . ?
C23A C18A C19A C20A -6(3) . . . . ?
C18A C19A C20A C21A 0(4) . . . . ?
C19A C20A C21A C22A 4(4) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C21A C22A C23A C24A -179.0(17) . . . . ?
C21A C22A C23A C18A -2.3(19) . . . . ?
C17A C18A C23A C24A 1.6(7) . . . . ?
C19A C18A C23A C24A -176.5(15) . . . . ?
C17A C18A C23A C22A -175.1(6) . . . . ?
C19A C18A C23A C22A 6.8(16) . . . . ?
C22A C23A C24A C25A 174.8(7) . . . . ?
C18A C23A C24A C25A -1.9(8) . . . . ?
C23A C24A C25A C26A -176.8(9) . . . . ?
C23A C24A C25A C30A -0.9(9) . . . . ?
C24A C25A C26A C27A 177.4(9) . . . . ?
C30A C25A C26A C27A 1.6(18) . . . . ?
C25A C26A C27A C28A -3.8(17) . . . . ?
C26A C27A C28A C29A 3.8(17) . . . . ?
C27A C28A C29A C30A -2(2) . . . . ?
C18A C17A C30A C29A 174.7(12) . . . . ?
Br1A C17A C30A C29A -2.9(14) . . . . ?
C18A C17A C30A C25A -4.5(9) . . . . ?
Br1A C17A C30A C25A 177.8(5) . . . . ?
C28A C29A C30A C17A -179.9(11) . . . . ?
C28A C29A C30A C25A -1(2) . . . . ?
C24A C25A C30A C17A 4.0(10) . . . . ?
C26A C25A C30A C17A -180.0(10) . . . . ?
C24A C25A C30A C29A -175.3(11) . . . . ?
C26A C25A C30A C29A 0.7(16) . . . . ?
O1B C1B C2B C3B -178.0(16) . . . . ?
N1B C1B C2B C3B 4.6(12) . . . . ?
O1B C1B C2B C24B -60.4(17) . . . . ?
N1B C1B C2B C24B 122.2(10) . . . . ?
O1B C1B C2B S2B 54.1(17) . . . . ?
N1B C1B C2B S2B -123.2(11) . . . . ?
C1B C2B C3B C4B 0.3(7) . . . . ?
C24B C2B C3B C4B -116.1(5) . . . . ?
S2B C2B C3B C4B 115.8(5) . . . . ?
C1B C2B C3B C17B 117.7(6) . . . . ?
C24B C2B C3B C17B 1.3(4) . . . . ?
S2B C2B C3B C17B -126.7(4) . . . . ?
C1B C2B C3B S1B -114.8(6) . . . . ?
C24B C2B C3B S1B 128.8(4) . . . . ?
S2B C2B C3B S1B 0.7(5) . . . . ?
C2B C3B C4B O2B -179.7(13) . . . . ?
C17B C3B C4B O2B 64.7(14) . . . . ?
S1B C3B C4B O2B -54.1(14) . . . . ?
C2B C3B C4B N1B -6.6(13) . . . . ?
C17B C3B C4B N1B -122.2(12) . . . . ?
S1B C3B C4B N1B 118.9(12) . . . . ?
N1B C5B C6B C7B 145.0(15) . . . . ?
C8B C5B C6B C7B 22.7(9) . . . . ?
C5B C6B C7B C8B -22.8(8) . . . . ?
C6B C7B C8B C5B 22.8(9) . . . . ?
N1B C5B C8B C7B -147.7(14) . . . . ?
C6B C5B C8B C7B -22.8(9) . . . . ?
O2B C4B N1B C5B -23(3) . . . . ?
C3B C4B N1B C5B 163.8(18) . . . . ?
O2B C4B N1B C1B -177.5(14) . . . . ?
C3B C4B N1B C1B 9.0(17) . . . . ?
C8B C5B N1B C4B 73(3) . . . . ?
C6B C5B N1B C4B -33(3) . . . . ?
C8B C5B N1B C1B -136.1(15) . . . . ?
C6B C5B N1B C1B 117.8(16) . . . . ?
O1B C1B N1B C4B 174.2(17) . . . . ?
C2B C1B N1B C4B -8.3(17) . . . . ?
O1B C1B N1B C5B 16(3) . . . . ?
C2B C1B N1B C5B -166.2(15) . . . . ?
O3B C9B C10B C11B 179.3(17) . . . . ?
N2B C9B C10B C11B 8.1(13) . . . . ?
O3B C9B C10B S1B -2.0(19) . . . . ?
N2B C9B C10B S1B -173.2(12) . . . . ?
C9B C10B C11B C12B 2.6(7) . . . . ?
S1B C10B C11B C12B -176.0(5) . . . . ?
C9B C10B C11B S2B 178.8(5) . . . . ?
S1B C10B C11B S2B 0.1(8) . . . . ?
C10B C11B C12B O4B 179.4(12) . . . . ?
S2B C11B C12B O4B 3.2(14) . . . . ?
C10B C11B C12B N2B -9.9(10) . . . . ?
S2B C11B C12B N2B 173.9(9) . . . . ?
N2B C13B C14B C15B -143.7(15) . . . . ?
C16B C13B C14B C15B -20.0(10) . . . . ?
C13B C14B C15B C16B 19.7(10) . . . . ?
N2B C13B C16B C15B 142.2(15) . . . . ?
C14B C13B C16B C15B 19.8(9) . . . . ?
C14B C15B C16B C13B -20.0(10) . . . . ?
O3B C9B N2B C13B 24(3) . . . . ?
C10B C9B N2B C13B -164.6(15) . . . . ?
O3B C9B N2B C12B 173.3(17) . . . . ?
C10B C9B N2B C12B -15.6(18) . . . . ?
C16B C13B N2B C9B 118.2(19) . . . . ?
C14B C13B N2B C9B -135.6(18) . . . . ?
C16B C13B N2B C12B -30(2) . . . . ?
C14B C13B N2B C12B 76(2) . . . . ?
O4B C12B N2B C9B -172.8(16) . . . . ?
C11B C12B N2B C9B 16.6(18) . . . . ?
O4B C12B N2B C13B -23(2) . . . . ?
C11B C12B N2B C13B 166.9(14) . . . . ?
C11B C10B S1B C3B 38.1(7) . . . . ?
C9B C10B S1B C3B -140.3(6) . . . . ?
C4B C3B S1B C10B -150.2(5) . . . . ?
C2B C3B S1B C10B -34.8(4) . . . . ?
C17B C3B S1B C10B 91.2(3) . . . . ?
C10B C11B S2B C2B -37.5(6) . . . . ?
C12B C11B S2B C2B 138.1(6) . . . . ?
C1B C2B S2B C11B 150.7(5) . . . . ?
C3B C2B S2B C11B 34.5(5) . . . . ?
C24B C2B S2B C11B -94.5(4) . . . . ?
C4B C3B C17B C18B 171.6(5) . . . . ?
C2B C3B C17B C18B 58.1(4) . . . . ?
S1B C3B C17B C18B -74.0(4) . . . . ?
C4B C3B C17B C30B 54.4(8) . . . . ?
C2B C3B C17B C30B -59.1(7) . . . . ?
S1B C3B C17B C30B 168.8(7) . . . . ?
C4B C3B C17B Br1B -67.1(5) . . . . ?
C2B C3B C17B Br1B 179.5(3) . . . . ?
S1B C3B C17B Br1B 47.4(4) . . . . ?
C30B C17B C18B C23B 50.1(7) . . . . ?
C3B C17B C18B C23B -62.5(6) . . . . ?
Br1B C17B C18B C23B 175.3(4) . . . . ?
C30B C17B C18B C19B -134(2) . . . . ?
C3B C17B C18B C19B 114(2) . . . . ?
Br1B C17B C18B C19B -9(2) . . . . ?
C23B C18B C19B C20B 1(4) . . . . ?
C17B C18B C19B C20B -174.6(19) . . . . ?
C18B C19B C20B C21B 1(5) . . . . ?
C19B C20B C21B C22B -3(5) . . . . ?
C20B C21B C22B C23B 2(4) . . . . ?
C21B C22B C23B C18B 0(2) . . . . ?
C21B C22B C23B C24B 172(2) . . . . ?
C19B C18B C23B C22B -2(2) . . . . ?
C17B C18B C23B C22B 175.0(8) . . . . ?
C19B C18B C23B C24B -175(2) . . . . ?
C17B C18B C23B C24B 1.6(7) . . . . ?
C22B C23B C24B C25B 133.6(10) . . . . ?
C18B C23B C24B C25B -53.4(8) . . . . ?
C22B C23B C24B C2B -113.0(8) . . . . ?
C18B C23B C24B C2B 60.0(6) . . . . ?
C1B C2B C24B C25B -56.8(8) . . . . ?
C3B C2B C24B C25B 56.9(7) . . . . ?
S2B C2B C24B C25B -167.9(6) . . . . ?
C1B C2B C24B C23B -173.0(6) . . . . ?
C3B C2B C24B C23B -59.3(5) . . . . ?
S2B C2B C24B C23B 75.8(4) . . . . ?
C23B C24B C25B C26B -137.0(15) . . . . ?
C2B C24B C25B C26B 110.3(16) . . . . ?
C23B C24B C25B C30B 53.6(12) . . . . ?
C2B C24B C25B C30B -59.1(12) . . . . ?
C30B C25B C26B C27B -5(3) . . . . ?
C24B C25B C26B C27B -174.1(13) . . . . ?
C25B C26B C27B C28B 4(2) . . . . ?
C26B C27B C28B C29B -1(2) . . . . ?
C27B C28B C29B C30B 0(3) . . . . ?
C28B C29B C30B C25B -1(3) . . . . ?
C28B C29B C30B C17B 173.8(12) . . . . ?
C26B C25B C30B C29B 4(2) . . . . ?
C24B C25B C30B C29B 173.9(15) . . . . ?
C26B C25B C30B C17B -172.0(13) . . . . ?
C24B C25B C30B C17B -1.8(14) . . . . ?
C18B C17B C30B C29B 133.9(15) . . . . ?
C3B C17B C30B C29B -113.0(15) . . . . ?
Br1B C17B C30B C29B 9.0(17) . . . . ?
C18B C17B C30B C25B -50.5(10) . . . . ?
C3B C17B C30B C25B 62.6(11) . . . . ?
Br1B C17B C30B C25B -175.4(8) . . . . ?

_refine_diff_density_max         1.803
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_D4Br_6h
_database_code_depnum_ccdc_archive 'CCDC 1503013'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.652(C30 H23 Br N2 O4 S2), 0.348(C16 H14 N2 O4 S2), 1.348(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.6159(3)
_cell_length_b                   9.7052(3)
_cell_length_c                   11.5522(4)
_cell_angle_alpha                94.355(3)
_cell_angle_beta                 110.910(2)
_cell_angle_gamma                91.578(2)
_cell_volume                     898.21(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9050
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    2.423
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18078
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4338
_reflns_number_gt                3608
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+0.8539P] 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         4338
_refine_ls_number_parameters     706
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      0.999
_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
C1A C 0.484(3) 0.783(3) 0.432(2) 0.020(4) Uani 0.174(2) 1 d D U P A -1
C2A C 0.505(3) 0.638(3) 0.4725(15) 0.016(4) Uani 0.174(2) 1 d D U P A -1
C3A C 0.355(3) 0.571(3) 0.417(2) 0.018(4) Uani 0.174(2) 1 d D U P A -1
C4A C 0.229(3) 0.664(3) 0.339(2) 0.020(4) Uani 0.174(2) 1 d D U P A -1
C5A C 0.227(4) 0.906(5) 0.318(3) 0.023(3) Uani 0.174(2) 1 d D U P A -1
H5A H 0.3027 0.9898 0.3602 0.028 Uiso 0.174(2) 1 calc R U P A -1
C6A C 0.145(5) 0.925(4) 0.179(3) 0.025(4) Uani 0.174(2) 1 d D U P A -1
H6A H 0.1093 0.8366 0.1255 0.029 Uiso 0.174(2) 1 calc R U P A -1
H6B H 0.2092 0.9875 0.1473 0.029 Uiso 0.174(2) 1 calc R U P A -1
C7A C 0.004(4) 0.993(3) 0.210(4) 0.024(4) Uani 0.174(2) 1 d D U P A -1
H7A H -0.1088 0.9610 0.1520 0.028 Uiso 0.174(2) 1 calc R U P A -1
H7B H 0.0170 1.0954 0.2218 0.028 Uiso 0.174(2) 1 calc R U P A -1
C8A C 0.059(4) 0.924(3) 0.333(3) 0.024(4) Uani 0.174(2) 1 d D U P A -1
H8A H 0.0646 0.9865 0.4060 0.029 Uiso 0.174(2) 1 calc R U P A -1
H8B H -0.0040 0.8358 0.3283 0.029 Uiso 0.174(2) 1 calc R U P A -1
N1A N 0.314(4) 0.782(4) 0.363(4) 0.022(4) Uani 0.174(2) 1 d D U P A -1
O1A O 0.591(4) 0.875(3) 0.464(2) 0.020(3) Uani 0.174(2) 1 d D U P A -1
O2A O 0.087(4) 0.631(5) 0.275(7) 0.021(3) Uani 0.174(2) 1 d D U P A -1
C9A C 0.544(3) 0.216(2) 0.581(3) 0.021(3) Uani 0.174(2) 1 d D U P A -1
C10A C 0.515(3) 0.359(3) 0.537(2) 0.022(4) Uani 0.174(2) 1 d D U P A -1
C11A C 0.659(4) 0.437(3) 0.587(3) 0.024(3) Uani 0.174(2) 1 d D U P A -1
C12A C 0.790(3) 0.349(4) 0.667(4) 0.024(3) Uani 0.174(2) 1 d D U P A -1
C13A C 0.801(3) 0.091(4) 0.689(3) 0.024(4) Uani 0.174(2) 1 d D U P A -1
H13A H 0.7142 0.0123 0.6659 0.029 Uiso 0.174(2) 1 calc R U P A -1
C14A C 0.922(3) 0.074(4) 0.821(3) 0.027(4) Uani 0.174(2) 1 d D U P A -1
H14A H 0.9842 0.1605 0.8663 0.032 Uiso 0.174(2) 1 calc R U P A -1
H14B H 0.8708 0.0255 0.8726 0.032 Uiso 0.174(2) 1 calc R U P A -1
C15A C 1.018(3) -0.019(4) 0.762(3) 0.024(4) Uani 0.174(2) 1 d D U P A -1
H15A H 0.9892 -0.1191 0.7585 0.028 Uiso 0.174(2) 1 calc R U P A -1
H15B H 1.1405 0.0004 0.7990 0.028 Uiso 0.174(2) 1 calc R U P A -1
C16A C 0.935(5) 0.045(5) 0.639(3) 0.025(4) Uani 0.174(2) 1 d D U P A -1
H16A H 1.0016 0.1222 0.6251 0.030 Uiso 0.174(2) 1 calc R U P A -1
H16B H 0.8937 -0.0238 0.5649 0.030 Uiso 0.174(2) 1 calc R U P A -1
N2A N 0.713(3) 0.215(4) 0.650(5) 0.022(4) Uani 0.174(2) 1 d D U P A -1
O3A O 0.450(4) 0.117(3) 0.566(5) 0.029(5) Uani 0.174(2) 1 d D U P A -1
O4A O 0.938(3) 0.373(4) 0.710(4) 0.024(3) Uani 0.174(2) 1 d D U P A -1
S1A S 0.323(3) 0.401(3) 0.438(2) 0.020(3) Uani 0.174(2) 1 d D U P A -1
S2A S 0.702(3) 0.607(3) 0.571(2) 0.023(3) Uani 0.174(2) 1 d D U P A -1
C17A C 0.3981(4) 0.4116(4) 0.1432(3) 0.0320(8) Uani 0.674(2) 1 d . . P B -1
C18A C 0.5415(6) 0.3581(5) 0.2254(5) 0.0309(12) Uani 0.674(2) 1 d D . P B -1
C19A C 0.5497(10) 0.2237(7) 0.2645(12) 0.044(3) Uani 0.674(2) 1 d D . P B -1
H19A H 0.4527 0.1628 0.2356 0.053 Uiso 0.674(2) 1 calc R U P B -1
C20A C 0.6968(11) 0.1795(7) 0.3438(12) 0.043(3) Uani 0.674(2) 1 d D . P B -1
H20A H 0.7004 0.0887 0.3698 0.052 Uiso 0.674(2) 1 calc R U P B -1
C21A C 0.8412(9) 0.2673(9) 0.3867(13) 0.040(2) Uani 0.674(2) 1 d D . P B -1
H21A H 0.9436 0.2338 0.4373 0.048 Uiso 0.674(2) 1 calc R U P B -1
C22A C 0.8361(7) 0.3988(9) 0.3569(14) 0.035(2) Uani 0.674(2) 1 d D . P B -1
H22A H 0.9332 0.4592 0.3917 0.042 Uiso 0.674(2) 1 calc R U P B -1
C23A C 0.6877(6) 0.4486(5) 0.2740(5) 0.0307(11) Uani 0.674(2) 1 d D . P B -1
C24A C 0.6866(5) 0.5836(4) 0.2422(3) 0.0325(8) Uani 0.674(2) 1 d . . P B -1
H24A H 0.7853 0.6420 0.2773 0.039 Uiso 0.674(2) 1 calc R U P B -1
C25A C 0.5425(13) 0.6360(12) 0.1591(7) 0.0308(17) Uani 0.674(2) 1 d . . P B -1
C26A C 0.5478(16) 0.7742(10) 0.1284(15) 0.0412(19) Uani 0.674(2) 1 d . . P B -1
H26A H 0.6436 0.8349 0.1686 0.049 Uiso 0.674(2) 1 calc R U P B -1
C27A C 0.4082(8) 0.8174(7) 0.0379(7) 0.0516(15) Uani 0.674(2) 1 d . . P B -1
H27A H 0.4096 0.9089 0.0140 0.062 Uiso 0.674(2) 1 calc R U P B -1
C28A C 0.2647(9) 0.7297(8) -0.0195(7) 0.0482(15) Uani 0.674(2) 1 d . . P B -1
H28A H 0.1736 0.7618 -0.0843 0.058 Uiso 0.674(2) 1 calc R U P B -1
C29A C 0.2515(12) 0.5980(16) 0.0151(14) 0.039(2) Uani 0.674(2) 1 d . . P B -1
H29A H 0.1492 0.5441 -0.0202 0.047 Uiso 0.674(2) 1 calc R U P B -1
C30A C 0.3934(12) 0.5425(10) 0.1048(8) 0.0293(16) Uani 0.674(2) 1 d . . P B -1
Br1A Br 0.20039(6) 0.29527(6) 0.07511(7) 0.0510(2) Uani 0.674(2) 1 d . . P B -1
C1B C 0.493(2) 0.777(2) 0.401(3) 0.025(4) Uani 0.326(2) 1 d D U P A -2
C2B C 0.5466(9) 0.6220(7) 0.4081(8) 0.0256(14) Uani 0.326(2) 1 d . . P A -2
C3B C 0.3812(9) 0.5333(7) 0.3477(8) 0.0250(14) Uani 0.326(2) 1 d . . P A -2
C4B C 0.2458(18) 0.646(2) 0.3141(13) 0.020(3) Uani 0.326(2) 1 d D . P A -2
C5B C 0.233(2) 0.899(3) 0.311(2) 0.022(3) Uani 0.326(2) 1 d D U P A -2
H5B H 0.3183 0.9785 0.3350 0.027 Uiso 0.326(2) 1 calc R U P A -2
C6B C 0.114(2) 0.911(2) 0.1768(19) 0.028(3) Uani 0.326(2) 1 d D U P A -2
H6C H 0.0520 0.8227 0.1340 0.033 Uiso 0.326(2) 1 calc R U P A -2
H6D H 0.1651 0.9563 0.1244 0.033 Uiso 0.326(2) 1 calc R U P A -2
C7B C 0.015(3) 1.007(3) 0.2334(19) 0.026(4) Uani 0.326(2) 1 d D U P A -2
H7C H 0.0482 1.1069 0.2395 0.032 Uiso 0.326(2) 1 calc R U P A -2
H7D H -0.1077 0.9910 0.1936 0.032 Uiso 0.326(2) 1 calc R U P A -2
C8B C 0.090(3) 0.940(3) 0.3560(19) 0.025(3) Uani 0.326(2) 1 d D U P A -2
H8C H 0.0219 0.8605 0.3643 0.029 Uiso 0.326(2) 1 calc R U P A -2
H8D H 0.1256 1.0064 0.4314 0.029 Uiso 0.326(2) 1 calc R U P A -2
N1B N 0.320(2) 0.771(2) 0.344(3) 0.025(5) Uani 0.326(2) 1 d D . P A -2
O1B O 0.5995(19) 0.8696(17) 0.4334(17) 0.023(3) Uani 0.326(2) 1 d D U P A -2
O2B O 0.099(2) 0.613(5) 0.265(3) 0.031(5) Uani 0.326(2) 1 d D . P A -2
C9B C 0.517(3) 0.233(3) 0.584(4) 0.033(5) Uani 0.326(2) 1 d D U P A -2
C10B C 0.4945(19) 0.367(2) 0.5416(16) 0.026(3) Uani 0.326(2) 1 d D . P A -2
C11B C 0.637(2) 0.4460(16) 0.589(2) 0.024(3) Uani 0.326(2) 1 d D . P A -2
C12B C 0.767(3) 0.360(3) 0.656(3) 0.034(4) Uani 0.326(2) 1 d D U P A -2
C13B C 0.753(3) 0.088(3) 0.698(3) 0.037(4) Uani 0.326(2) 1 d D U P A -2
H13B H 0.6646 0.0106 0.6688 0.045 Uiso 0.326(2) 1 calc R U P A -2
C14B C 0.860(4) 0.083(3) 0.836(2) 0.040(4) Uani 0.326(2) 1 d D U P A -2
H14C H 0.8024 0.0370 0.8843 0.048 Uiso 0.326(2) 1 calc R U P A -2
H14D H 0.9134 0.1740 0.8786 0.048 Uiso 0.326(2) 1 calc R U P A -2
C15B C 0.973(3) -0.010(3) 0.792(3) 0.041(4) Uani 0.326(2) 1 d D U P A -2
H15C H 1.0937 0.0130 0.8373 0.049 Uiso 0.326(2) 1 calc R U P A -2
H15D H 0.9461 -0.1102 0.7889 0.049 Uiso 0.326(2) 1 calc R U P A -2
C16B C 0.904(4) 0.049(3) 0.665(3) 0.040(4) Uani 0.326(2) 1 d D U P A -2
H16C H 0.9714 0.1296 0.6567 0.048 Uiso 0.326(2) 1 calc R U P A -2
H16D H 0.8786 -0.0210 0.5930 0.048 Uiso 0.326(2) 1 calc R U P A -2
N2B N 0.682(3) 0.220(3) 0.660(5) 0.031(4) Uani 0.326(2) 1 d D U P A -2
O3B O 0.423(4) 0.130(3) 0.557(3) 0.026(5) Uani 0.326(2) 1 d D U P A -2
O4B O 0.914(4) 0.388(6) 0.713(6) 0.043(9) Uani 0.326(2) 1 d D . P A -2
S1B S 0.308(2) 0.4208(12) 0.4435(14) 0.032(2) Uani 0.326(2) 1 d D . P A -2
S2B S 0.6855(17) 0.6152(14) 0.5726(13) 0.029(2) Uani 0.326(2) 1 d D . P A -2
C17B C 0.3816(9) 0.4463(7) 0.2246(7) 0.0272(14) Uani 0.326(2) 1 d . . P A -2
C18B C 0.5335(9) 0.3608(9) 0.2675(9) 0.023(2) Uani 0.326(2) 1 d D . P A -2
C19B C 0.5371(14) 0.2163(8) 0.2722(19) 0.029(5) Uani 0.326(2) 1 d D . P A -2
H19B H 0.4360 0.1605 0.2397 0.035 Uiso 0.326(2) 1 calc R U P A -2
C20B C 0.6855(18) 0.1553(10) 0.323(2) 0.033(4) Uani 0.326(2) 1 d D . P A -2
H20B H 0.6861 0.0576 0.3255 0.039 Uiso 0.326(2) 1 calc R U P A -2
C21B C 0.8356(16) 0.2357(13) 0.372(3) 0.036(5) Uani 0.326(2) 1 d D . P A -2
H21B H 0.9370 0.1926 0.4091 0.044 Uiso 0.326(2) 1 calc R U P A -2
C22B C 0.8373(11) 0.3737(14) 0.367(3) 0.037(5) Uani 0.326(2) 1 d D . P A -2
H22B H 0.9408 0.4260 0.3940 0.044 Uiso 0.326(2) 1 calc R U P A -2
C23B C 0.6868(11) 0.4421(8) 0.3206(9) 0.026(2) Uani 0.326(2) 1 d D . P A -2
C24B C 0.6579(9) 0.5962(7) 0.3238(7) 0.0267(14) Uani 0.326(2) 1 d . . P A -2
H24B H 0.7654 0.6534 0.3583 0.032 Uiso 0.326(2) 1 calc R U P A -2
C25B C 0.559(3) 0.629(2) 0.1979(13) 0.029(3) Uani 0.326(2) 1 d . . P A -2
C26B C 0.580(5) 0.739(2) 0.132(3) 0.058(7) Uani 0.326(2) 1 d . . P A -2
H26B H 0.6833 0.7912 0.1653 0.069 Uiso 0.326(2) 1 calc R U P A -2
C27B C 0.472(2) 0.7783(14) 0.0290(13) 0.056(3) Uani 0.326(2) 1 d . . P A -2
H27B H 0.4936 0.8579 -0.0069 0.068 Uiso 0.326(2) 1 calc R U P A -2
C28B C 0.319(2) 0.6950(15) -0.0266(13) 0.055(4) Uani 0.326(2) 1 d . . P A -2
H28B H 0.2369 0.7182 -0.1017 0.065 Uiso 0.326(2) 1 calc R U P A -2
C29B C 0.293(2) 0.587(3) 0.027(3) 0.031(4) Uani 0.326(2) 1 d . U P A -2
H29B H 0.1956 0.5274 -0.0128 0.038 Uiso 0.326(2) 1 calc R U P A -2
C30B C 0.407(3) 0.558(2) 0.1412(15) 0.032(4) Uani 0.326(2) 1 d . . P A -2
Br1B Br 0.1800(1) 0.32989(9) 0.14219(12) 0.0378(4) Uani 0.326(2) 1 d . . 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
C1A O1A 1.201(10) . ?
C1A N1A 1.393(10) . ?
C1A C2A 1.511(11) . ?
C2A C3A 1.343(10) . ?
C2A S2A 1.723(10) . ?
C3A C4A 1.509(11) . ?
C3A S1A 1.721(9) . ?
C4A O2A 1.204(11) . ?
C4A N1A 1.30(4) . ?
C5A N1A 1.464(10) . ?
C5A C8A 1.532(10) . ?
C5A C6A 1.533(10) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.534(10) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.534(10) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.207(10) . ?
C9A N2A 1.385(10) . ?
C9A C10A 1.512(11) . ?
C10A C11A 1.344(10) . ?
C10A S1A 1.724(10) . ?
C11A C12A 1.508(11) . ?
C11A S2A 1.722(9) . ?
C12A O4A 1.203(10) . ?
C12A N2A 1.41(4) . ?
C13A N2A 1.460(10) . ?
C13A C16A 1.527(10) . ?
C13A C14A 1.538(10) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.524(9) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.539(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.373(11) . ?
C17A C18A 1.404(6) . ?
C17A Br1A 1.897(4) . ?
C18A C19A 1.408(6) . ?
C18A C23A 1.426(5) . ?
C19A C20A 1.375(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.399(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.344(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.420(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(6) . ?
C24A C25A 1.407(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.417(15) . ?
C25A C30A 1.463(14) . ?
C26A C27A 1.383(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.402(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.382(18) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.440(15) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.207(9) . ?
C1B N1B 1.396(10) . ?
C1B C2B 1.58(2) . ?
C2B C3B 1.546(10) . ?
C2B C24B 1.604(12) . ?
C2B S2B 1.857(15) . ?
C3B C4B 1.58(2) . ?
C3B C17B 1.599(12) . ?
C3B S1B 1.859(17) . ?
C4B O2B 1.208(10) . ?
C4B N1B 1.32(3) . ?
C5B N1B 1.474(9) . ?
C5B C6B 1.538(9) . ?
C5B C8B 1.548(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.546(8) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.537(8) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.210(9) . ?
C9B N2B 1.391(10) . ?
C9B C10B 1.42(3) . ?
C10B C11B 1.344(9) . ?
C10B S1B 1.723(9) . ?
C11B C12B 1.44(3) . ?
C11B S2B 1.722(8) . ?
C12B O4B 1.207(10) . ?
C12B N2B 1.54(4) . ?
C13B N2B 1.464(10) . ?
C13B C16B 1.530(9) . ?
C13B C14B 1.539(9) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.541(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.535(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.518(11) . ?
C17B C30B 1.57(2) . ?
C17B Br1B 1.936(7) . ?
C18B C19B 1.408(6) . ?
C18B C23B 1.426(5) . ?
C19B C20B 1.375(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.399(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.344(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.420(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.523(10) . ?
C24B C25B 1.464(16) . ?
C24B H24B 1.0000 . ?
C25B C30B 1.37(3) . ?
C25B C26B 1.40(3) . ?
C26B C27B 1.31(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.43(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.31(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.39(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 131(4) . . ?
O1A C1A C2A 125(3) . . ?
N1A C1A C2A 103(2) . . ?
C3A C2A C1A 105.4(17) . . ?
C3A C2A S2A 140(3) . . ?
C1A C2A S2A 115(2) . . ?
C2A C3A C4A 111.6(17) . . ?
C2A C3A S1A 121(2) . . ?
C4A C3A S1A 127.5(19) . . ?
O2A C4A N1A 132(3) . . ?
O2A C4A C3A 126(3) . . ?
N1A C4A C3A 102.1(15) . . ?
N1A C5A C8A 117(3) . . ?
N1A C5A C6A 122(3) . . ?
C8A C5A C6A 89.0(6) . . ?
N1A C5A H5A 108.8 . . ?
C8A C5A H5A 108.8 . . ?
C6A C5A H5A 108.8 . . ?
C5A C6A C7A 87.6(6) . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6B 114.1 . . ?
C7A C6A H6B 114.1 . . ?
H6A C6A H6B 111.2 . . ?
C6A C7A C8A 88.9(6) . . ?
C6A C7A H7A 113.8 . . ?
C8A C7A H7A 113.8 . . ?
C6A C7A H7B 113.8 . . ?
C8A C7A H7B 113.8 . . ?
H7A C7A H7B 111.1 . . ?
C5A C8A C7A 87.6(6) . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.2 . . ?
C4A N1A C1A 117(3) . . ?
C4A N1A C5A 119(3) . . ?
C1A N1A C5A 124(3) . . ?
O3A C9A N2A 123(3) . . ?
O3A C9A C10A 131(3) . . ?
N2A C9A C10A 106(2) . . ?
C11A C10A C9A 109(2) . . ?
C11A C10A S1A 130(2) . . ?
C9A C10A S1A 121(2) . . ?
C10A C11A C12A 108(2) . . ?
C10A C11A S2A 130(2) . . ?
C12A C11A S2A 122(2) . . ?
O4A C12A N2A 123(4) . . ?
O4A C12A C11A 128(3) . . ?
N2A C12A C11A 105.7(15) . . ?
N2A C13A C16A 121(2) . . ?
N2A C13A C14A 125(3) . . ?
C16A C13A C14A 89.0(6) . . ?
N2A C13A H13A 106.9 . . ?
C16A C13A H13A 106.9 . . ?
C14A C13A H13A 106.9 . . ?
C15A C14A C13A 87.6(6) . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14B 114.1 . . ?
C13A C14A H14B 114.1 . . ?
H14A C14A H14B 111.2 . . ?
C14A C15A C16A 89.1(6) . . ?
C14A C15A H15A 113.8 . . ?
C16A C15A H15A 113.8 . . ?
C14A C15A H15B 113.8 . . ?
C16A C15A H15B 113.8 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 87.4(6) . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C9A N2A C12A 111(2) . . ?
C9A N2A C13A 124(2) . . ?
C12A N2A C13A 125(2) . . ?
C3A S1A C10A 103.2(19) . . ?
C11A S2A C2A 96(2) . . ?
C30A C17A C18A 123.9(5) . . ?
C30A C17A Br1A 117.4(4) . . ?
C18A C17A Br1A 118.6(3) . . ?
C17A C18A C19A 124.8(5) . . ?
C17A C18A C23A 116.9(4) . . ?
C19A C18A C23A 118.3(3) . . ?
C20A C19A C18A 120.7(4) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 120.5(5) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C22A C21A C20A 120.5(4) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C23A 121.0(4) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 119.9(5) . . ?
C24A C23A C18A 121.2(4) . . ?
C22A C23A C18A 118.9(4) . . ?
C23A C24A C25A 121.5(6) . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A H24A 119.2 . . ?
C24A C25A C26A 119.5(10) . . ?
C24A C25A C30A 117.9(9) . . ?
C26A C25A C30A 122.6(10) . . ?
C27A C26A C25A 117.5(11) . . ?
C27A C26A H26A 121.2 . . ?
C25A C26A H26A 121.2 . . ?
C26A C27A C28A 121.6(7) . . ?
C26A C27A H27A 119.2 . . ?
C28A C27A H27A 119.2 . . ?
C29A C28A C27A 122.1(7) . . ?
C29A C28A H28A 119.0 . . ?
C27A C28A H28A 119.0 . . ?
C28A C29A C30A 119.8(10) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A H29A 120.1 . . ?
C17A C30A C29A 125.4(9) . . ?
C17A C30A C25A 118.5(8) . . ?
C29A C30A C25A 116.0(10) . . ?
O1B C1B N1B 134(2) . . ?
O1B C1B C2B 118.9(18) . . ?
N1B C1B C2B 106.9(13) . . ?
C3B C2B C1B 104.4(7) . . ?
C3B C2B C24B 108.6(7) . . ?
C1B C2B C24B 108.5(12) . . ?
C3B C2B S2B 123.0(7) . . ?
C1B C2B S2B 104.3(11) . . ?
C24B C2B S2B 107.2(7) . . ?
C2B C3B C4B 103.1(7) . . ?
C2B C3B C17B 109.4(7) . . ?
C4B C3B C17B 110.8(8) . . ?
C2B C3B S1B 119.8(7) . . ?
C4B C3B S1B 102.8(8) . . ?
C17B C3B S1B 110.4(6) . . ?
O2B C4B N1B 129(3) . . ?
O2B C4B C3B 121(3) . . ?
N1B C4B C3B 109.8(10) . . ?
N1B C5B C6B 120(2) . . ?
N1B C5B C8B 122(2) . . ?
C6B C5B C8B 88.3(5) . . ?
N1B C5B H5B 108.3 . . ?
C6B C5B H5B 108.3 . . ?
C8B C5B H5B 108.3 . . ?
C5B C6B C7B 86.9(5) . . ?
C5B C6B H6C 114.2 . . ?
C7B C6B H6C 114.2 . . ?
C5B C6B H6D 114.2 . . ?
C7B C6B H6D 114.2 . . ?
H6C C6B H6D 111.3 . . ?
C8B C7B C6B 88.4(5) . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7D 113.9 . . ?
C6B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C7B C8B C5B 86.9(5) . . ?
C7B C8B H8C 114.2 . . ?
C5B C8B H8C 114.2 . . ?
C7B C8B H8D 114.2 . . ?
C5B C8B H8D 114.2 . . ?
H8C C8B H8D 111.3 . . ?
C4B N1B C1B 115.8(16) . . ?
C4B N1B C5B 124.1(18) . . ?
C1B N1B C5B 120(2) . . ?
O3B C9B N2B 118(3) . . ?
O3B C9B C10B 131(2) . . ?
N2B C9B C10B 110.7(18) . . ?
C11B C10B C9B 111.0(13) . . ?
C11B C10B S1B 124.8(18) . . ?
C9B C10B S1B 124.2(16) . . ?
C10B C11B C12B 107.8(12) . . ?
C10B C11B S2B 132.0(16) . . ?
C12B C11B S2B 120.0(14) . . ?
O4B C12B C11B 130(3) . . ?
O4B C12B N2B 122(3) . . ?
C11B C12B N2B 106.7(12) . . ?
N2B C13B C16B 117(3) . . ?
N2B C13B C14B 117(3) . . ?
C16B C13B C14B 88.7(5) . . ?
N2B C13B H13B 110.8 . . ?
C16B C13B H13B 110.8 . . ?
C14B C13B H13B 110.8 . . ?
C13B C14B C15B 86.9(5) . . ?
C13B C14B H14C 114.2 . . ?
C15B C14B H14C 114.2 . . ?
C13B C14B H14D 114.2 . . ?
C15B C14B H14D 114.2 . . ?
H14C C14B H14D 111.3 . . ?
C16B C15B C14B 88.5(5) . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15D 113.9 . . ?
C14B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.3(5) . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16D 114.1 . . ?
C15B C16B H16D 114.1 . . ?
H16C C16B H16D 111.3 . . ?
C9B N2B C13B 124(3) . . ?
C9B N2B C12B 103(2) . . ?
C13B N2B C12B 130(2) . . ?
C10B S1B C3B 101.0(11) . . ?
C11B S2B C2B 98.2(9) . . ?
C18B C17B C30B 110.2(10) . . ?
C18B C17B C3B 105.2(6) . . ?
C30B C17B C3B 104.4(7) . . ?
C18B C17B Br1B 111.4(5) . . ?
C30B C17B Br1B 112.4(8) . . ?
C3B C17B Br1B 112.8(5) . . ?
C19B C18B C23B 118.3(4) . . ?
C19B C18B C17B 127.7(7) . . ?
C23B C18B C17B 113.6(7) . . ?
C20B C19B C18B 120.7(5) . . ?
C20B C19B H19B 119.7 . . ?
C18B C19B H19B 119.7 . . ?
C19B C20B C21B 120.5(5) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C22B C21B C20B 120.5(4) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 120.9(4) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B H22B 119.5 . . ?
C22B C23B C18B 118.8(4) . . ?
C22B C23B C24B 129.8(7) . . ?
C18B C23B C24B 111.3(7) . . ?
C25B C24B C23B 108.8(10) . . ?
C25B C24B C2B 107.4(10) . . ?
C23B C24B C2B 106.1(6) . . ?
C25B C24B H24B 111.4 . . ?
C23B C24B H24B 111.4 . . ?
C2B C24B H24B 111.4 . . ?
C30B C25B C26B 112(2) . . ?
C30B C25B C24B 116.9(15) . . ?
C26B C25B C24B 130(2) . . ?
C27B C26B C25B 127(3) . . ?
C27B C26B H26B 116.4 . . ?
C25B C26B H26B 116.4 . . ?
C26B C27B C28B 116.8(18) . . ?
C26B C27B H27B 121.6 . . ?
C28B C27B H27B 121.6 . . ?
C29B C28B C27B 119.6(15) . . ?
C29B C28B H28B 120.2 . . ?
C27B C28B H28B 120.2 . . ?
C28B C29B C30B 120(2) . . ?
C28B C29B H29B 119.8 . . ?
C30B C29B H29B 119.8 . . ?
C25B C30B C29B 123(2) . . ?
C25B C30B C17B 110.4(14) . . ?
C29B C30B C17B 126.1(19) . . ?

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
O1A C1A C2A C3A 178(3) . . . . ?
N1A C1A C2A C3A 4(2) . . . . ?
O1A C1A C2A S2A -1(3) . . . . ?
N1A C1A C2A S2A -176(2) . . . . ?
C1A C2A C3A C4A 0.0(2) . . . . ?
S2A C2A C3A C4A 180.0(4) . . . . ?
C1A C2A C3A S1A 180.0(2) . . . . ?
S2A C2A C3A S1A 0.0(4) . . . . ?
C2A C3A C4A O2A 177(6) . . . . ?
S1A C3A C4A O2A -3(6) . . . . ?
C2A C3A C4A N1A -5(3) . . . . ?
S1A C3A C4A N1A 175(3) . . . . ?
N1A C5A C6A C7A 142(4) . . . . ?
C8A C5A C6A C7A 20(2) . . . . ?
C5A C6A C7A C8A -20(2) . . . . ?
N1A C5A C8A C7A -146(3) . . . . ?
C6A C5A C8A C7A -20(2) . . . . ?
C6A C7A C8A C5A 20(2) . . . . ?
O2A C4A N1A C1A -173(6) . . . . ?
C3A C4A N1A C1A 8(4) . . . . ?
O2A C4A N1A C5A 7(9) . . . . ?
C3A C4A N1A C5A -171(3) . . . . ?
O1A C1A N1A C4A 178(3) . . . . ?
C2A C1A N1A C4A -9(5) . . . . ?
O1A C1A N1A C5A -3(7) . . . . ?
C2A C1A N1A C5A 171(4) . . . . ?
C8A C5A N1A C4A 43(5) . . . . ?
C6A C5A N1A C4A -65(5) . . . . ?
C8A C5A N1A C1A -136(4) . . . . ?
C6A C5A N1A C1A 116(4) . . . . ?
O3A C9A C10A C11A 175(4) . . . . ?
N2A C9A C10A C11A -4(3) . . . . ?
O3A C9A C10A S1A -5(4) . . . . ?
N2A C9A C10A S1A 176(3) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
S1A C10A C11A C12A -180.0(5) . . . . ?
C9A C10A C11A S2A -180.0(5) . . . . ?
S1A C10A C11A S2A 0.1(10) . . . . ?
C10A C11A C12A O4A 166(4) . . . . ?
S2A C11A C12A O4A -14(4) . . . . ?
C10A C11A C12A N2A 4(3) . . . . ?
S2A C11A C12A N2A -176(3) . . . . ?
N2A C13A C14A C15A -147(3) . . . . ?
C16A C13A C14A C15A -19.8(17) . . . . ?
C13A C14A C15A C16A 19.6(17) . . . . ?
N2A C13A C16A C15A 150(3) . . . . ?
C14A C13A C16A C15A 19.6(17) . . . . ?
C14A C15A C16A C13A -19.8(17) . . . . ?
O3A C9A N2A C12A -172(4) . . . . ?
C10A C9A N2A C12A 7(5) . . . . ?
O3A C9A N2A C13A 14(7) . . . . ?
C10A C9A N2A C13A -167(4) . . . . ?
O4A C12A N2A C9A -170(4) . . . . ?
C11A C12A N2A C9A -7(5) . . . . ?
O4A C12A N2A C13A 4(7) . . . . ?
C11A C12A N2A C13A 167(4) . . . . ?
C16A C13A N2A C9A 115(4) . . . . ?
C14A C13A N2A C9A -133(4) . . . . ?
C16A C13A N2A C12A -59(6) . . . . ?
C14A C13A N2A C12A 54(6) . . . . ?
C2A C3A S1A C10A 0.1(4) . . . . ?
C4A C3A S1A C10A -180.0(3) . . . . ?
C11A C10A S1A C3A -0.1(7) . . . . ?
C9A C10A S1A C3A 180.0(4) . . . . ?
C10A C11A S2A C2A 0.0(7) . . . . ?
C12A C11A S2A C2A 180.0(4) . . . . ?
C3A C2A S2A C11A 0.0(5) . . . . ?
C1A C2A S2A C11A -180.0(2) . . . . ?
C30A C17A C18A C19A -179.0(9) . . . . ?
Br1A C17A C18A C19A -1.6(10) . . . . ?
C30A C17A C18A C23A 2.2(8) . . . . ?
Br1A C17A C18A C23A 179.7(4) . . . . ?
C17A C18A C19A C20A 178.9(7) . . . . ?
C23A C18A C19A C20A -2.3(13) . . . . ?
C18A C19A C20A C21A -0.4(15) . . . . ?
C19A C20A C21A C22A 4.0(19) . . . . ?
C20A C21A C22A C23A -5(2) . . . . ?
C21A C22A C23A C24A -178.4(11) . . . . ?
C21A C22A C23A C18A 1.9(17) . . . . ?
C17A C18A C23A C24A 0.8(7) . . . . ?
C19A C18A C23A C24A -178.1(8) . . . . ?
C17A C18A C23A C22A -179.6(9) . . . . ?
C19A C18A C23A C22A 1.6(13) . . . . ?
C22A C23A C24A C25A 179.1(10) . . . . ?
C18A C23A C24A C25A -1.2(8) . . . . ?
C23A C24A C25A C26A -179.4(8) . . . . ?
C23A C24A C25A C30A -1.2(10) . . . . ?
C24A C25A C26A C27A 174.2(8) . . . . ?
C30A C25A C26A C27A -3.9(16) . . . . ?
C25A C26A C27A C28A 1.7(15) . . . . ?
C26A C27A C28A C29A 3.2(14) . . . . ?
C27A C28A C29A C30A -5.8(16) . . . . ?
C18A C17A C30A C29A 176.1(9) . . . . ?
Br1A C17A C30A C29A -1.3(11) . . . . ?
C18A C17A C30A C25A -4.6(10) . . . . ?
Br1A C17A C30A C25A 177.9(6) . . . . ?
C28A C29A C30A C17A -177.4(9) . . . . ?
C28A C29A C30A C25A 3.4(16) . . . . ?
C24A C25A C30A C17A 4.0(11) . . . . ?
C26A C25A C30A C17A -177.9(9) . . . . ?
C24A C25A C30A C29A -176.7(9) . . . . ?
C26A C25A C30A C29A 1.4(14) . . . . ?
O1B C1B C2B C3B -174(2) . . . . ?
N1B C1B C2B C3B 0(3) . . . . ?
O1B C1B C2B C24B -59(3) . . . . ?
N1B C1B C2B C24B 116(2) . . . . ?
O1B C1B C2B S2B 55(3) . . . . ?
N1B C1B C2B S2B -130(2) . . . . ?
C1B C2B C3B C4B -1.4(15) . . . . ?
C24B C2B C3B C4B -117.0(8) . . . . ?
S2B C2B C3B C4B 116.8(10) . . . . ?
C1B C2B C3B C17B 116.5(13) . . . . ?
C24B C2B C3B C17B 0.9(7) . . . . ?
S2B C2B C3B C17B -125.3(9) . . . . ?
C1B C2B C3B S1B -114.7(14) . . . . ?
C24B C2B C3B S1B 129.7(8) . . . . ?
S2B C2B C3B S1B 3.5(12) . . . . ?
C2B C3B C4B O2B -179(2) . . . . ?
C17B C3B C4B O2B 64(3) . . . . ?
S1B C3B C4B O2B -54(3) . . . . ?
C2B C3B C4B N1B 3(2) . . . . ?
C17B C3B C4B N1B -114(2) . . . . ?
S1B C3B C4B N1B 128(2) . . . . ?
N1B C5B C6B C7B 149(2) . . . . ?
C8B C5B C6B C7B 22.9(12) . . . . ?
C5B C6B C7B C8B -23.1(12) . . . . ?
C6B C7B C8B C5B 22.9(12) . . . . ?
N1B C5B C8B C7B -148(2) . . . . ?
C6B C5B C8B C7B -23.1(12) . . . . ?
O2B C4B N1B C1B 179(3) . . . . ?
C3B C4B N1B C1B -3(4) . . . . ?
O2B C4B N1B C5B -6(5) . . . . ?
C3B C4B N1B C5B 172(3) . . . . ?
O1B C1B N1B C4B 175(3) . . . . ?
C2B C1B N1B C4B 2(4) . . . . ?
O1B C1B N1B C5B 0(6) . . . . ?
C2B C1B N1B C5B -173(3) . . . . ?
C6B C5B N1B C4B -48(4) . . . . ?
C8B C5B N1B C4B 60(4) . . . . ?
C6B C5B N1B C1B 126(3) . . . . ?
C8B C5B N1B C1B -125(3) . . . . ?
O3B C9B C10B C11B -174(4) . . . . ?
N2B C9B C10B C11B -1(4) . . . . ?
O3B C9B C10B S1B 6(5) . . . . ?
N2B C9B C10B S1B 179(3) . . . . ?
C9B C10B C11B C12B 6(2) . . . . ?
S1B C10B C11B C12B -174.3(14) . . . . ?
C9B C10B C11B S2B -179.1(19) . . . . ?
S1B C10B C11B S2B 1(2) . . . . ?
C10B C11B C12B O4B -179(6) . . . . ?
S2B C11B C12B O4B 5(6) . . . . ?
C10B C11B C12B N2B -8(3) . . . . ?
S2B C11B C12B N2B 176(3) . . . . ?
N2B C13B C14B C15B -142(3) . . . . ?
C16B C13B C14B C15B -21.9(13) . . . . ?
C13B C14B C15B C16B 21.8(13) . . . . ?
N2B C13B C16B C15B 142(3) . . . . ?
C14B C13B C16B C15B 21.9(13) . . . . ?
C14B C15B C16B C13B -21.9(13) . . . . ?
O3B C9B N2B C13B 7(7) . . . . ?
C10B C9B N2B C13B -167(4) . . . . ?
O3B C9B N2B C12B 171(4) . . . . ?
C10B C9B N2B C12B -3(5) . . . . ?
C16B C13B N2B C9B 123(5) . . . . ?
C14B C13B N2B C9B -134(4) . . . . ?
C16B C13B N2B C12B -36(6) . . . . ?
C14B C13B N2B C12B 67(6) . . . . ?
O4B C12B N2B C9B 179(5) . . . . ?
C11B C12B N2B C9B 7(5) . . . . ?
O4B C12B N2B C13B -19(9) . . . . ?
C11B C12B N2B C13B 169(4) . . . . ?
C11B C10B S1B C3B 36.7(16) . . . . ?
C9B C10B S1B C3B -144(2) . . . . ?
C2B C3B S1B C10B -35.8(13) . . . . ?
C4B C3B S1B C10B -149.2(11) . . . . ?
C17B C3B S1B C10B 92.6(10) . . . . ?
C10B C11B S2B C2B -35.4(19) . . . . ?
C12B C11B S2B C2B 139.1(14) . . . . ?
C3B C2B S2B C11B 29.4(13) . . . . ?
C1B C2B S2B C11B 147.6(13) . . . . ?
C24B C2B S2B C11B -97.4(9) . . . . ?
C2B C3B C17B C18B 57.9(7) . . . . ?
C4B C3B C17B C18B 170.8(7) . . . . ?
S1B C3B C17B C18B -75.9(8) . . . . ?
C2B C3B C17B C30B -58.2(10) . . . . ?
C4B C3B C17B C30B 54.8(11) . . . . ?
S1B C3B C17B C30B 168.0(10) . . . . ?
C2B C3B C17B Br1B 179.5(4) . . . . ?
C4B C3B C17B Br1B -67.6(8) . . . . ?
S1B C3B C17B Br1B 45.7(8) . . . . ?
C30B C17B C18B C19B -137.0(13) . . . . ?
C3B C17B C18B C19B 110.9(13) . . . . ?
Br1B C17B C18B C19B -11.6(14) . . . . ?
C30B C17B C18B C23B 50.2(11) . . . . ?
C3B C17B C18B C23B -61.9(9) . . . . ?
Br1B C17B C18B C23B 175.6(6) . . . . ?
C23B C18B C19B C20B -2.0(16) . . . . ?
C17B C18B C19B C20B -174.5(13) . . . . ?
C18B C19B C20B C21B 0(2) . . . . ?
C19B C20B C21B C22B -2(4) . . . . ?
C20B C21B C22B C23B 5(4) . . . . ?
C21B C22B C23B C18B -7(4) . . . . ?
C21B C22B C23B C24B 170(2) . . . . ?
C19B C18B C23B C22B 5(2) . . . . ?
C17B C18B C23B C22B 178.6(18) . . . . ?
C19B C18B C23B C24B -172.1(12) . . . . ?
C17B C18B C23B C24B 1.5(11) . . . . ?
C22B C23B C24B C25B 128(2) . . . . ?
C18B C23B C24B C25B -54.8(13) . . . . ?
C22B C23B C24B C2B -116(2) . . . . ?
C18B C23B C24B C2B 60.5(9) . . . . ?
C3B C2B C24B C25B 56.4(10) . . . . ?
C1B C2B C24B C25B -56.6(12) . . . . ?
S2B C2B C24B C25B -168.7(10) . . . . ?
C3B C2B C24B C23B -59.9(7) . . . . ?
C1B C2B C24B C23B -172.9(9) . . . . ?
S2B C2B C24B C23B 75.0(7) . . . . ?
C23B C24B C25B C30B 58(2) . . . . ?
C2B C24B C25B C30B -56.7(19) . . . . ?
C23B C24B C25B C26B -135(2) . . . . ?
C2B C24B C25B C26B 110(2) . . . . ?
C30B C25B C26B C27B 1(4) . . . . ?
C24B C25B C26B C27B -166(2) . . . . ?
C25B C26B C27B C28B -4(3) . . . . ?
C26B C27B C28B C29B 1(3) . . . . ?
C27B C28B C29B C30B 5(3) . . . . ?
C26B C25B C30B C29B 5(3) . . . . ?
C24B C25B C30B C29B 174.1(18) . . . . ?
C26B C25B C30B C17B -174.2(16) . . . . ?
C24B C25B C30B C17B -5(2) . . . . ?
C28B C29B C30B C25B -8(3) . . . . ?
C28B C29B C30B C17B 171.0(16) . . . . ?
C18B C17B C30B C25B -48.9(16) . . . . ?
C3B C17B C30B C25B 63.6(16) . . . . ?
Br1B C17B C30B C25B -173.8(13) . . . . ?
C18B C17B C30B C29B 132.2(19) . . . . ?
C3B C17B C30B C29B -115.3(18) . . . . ?
Br1B C17B C30B C29B 7(2) . . . . ?

_refine_diff_density_max         1.826
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_d4br_8h
_database_code_depnum_ccdc_archive 'CCDC 1503009'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.746(C30 H23 Br N2 O4 S2), 0.254(C16 H14 N2 O4 S2), 1.254(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.6120(3)
_cell_length_b                   9.7121(4)
_cell_length_c                   11.5828(3)
_cell_angle_alpha                94.4700(10)
_cell_angle_beta                 111.179(2)
_cell_angle_gamma                91.5500(10)
_cell_volume                     899.02(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.420
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed aborption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29298
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4343
_reflns_number_gt                3685
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+0.6595P] 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         4343
_refine_ls_number_parameters     562
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.051
_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
C1A C 0.485(3) 0.784(3) 0.429(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C2A C 0.505(2) 0.640(3) 0.4705(14) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C3A C 0.356(3) 0.569(3) 0.421(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C4A C 0.230(3) 0.664(3) 0.345(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C5A C 0.262(3) 0.911(3) 0.305(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H5A H 0.3505 0.9872 0.3425 0.026 Uiso 0.127(2) 1 calc R U P A -1
C6A C 0.168(3) 0.919(3) 0.166(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H6A H 0.2289 0.9736 0.1258 0.026 Uiso 0.127(2) 1 calc R U P A -1
H6B H 0.1255 0.8276 0.1184 0.026 Uiso 0.127(2) 1 calc R U P A -1
C7A C 0.036(3) 0.998(3) 0.199(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H7A H -0.0801 0.9648 0.1481 0.026 Uiso 0.127(2) 1 calc R U P A -1
H7B H 0.0513 1.0995 0.2020 0.026 Uiso 0.127(2) 1 calc R U P A -1
C8A C 0.101(3) 0.943(4) 0.328(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H8A H 0.1172 1.0137 0.3975 0.026 Uiso 0.127(2) 1 calc R U P A -1
H8B H 0.0370 0.8594 0.3341 0.026 Uiso 0.127(2) 1 calc R U P A -1
N1A N 0.324(4) 0.775(3) 0.340(5) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
O1A O 0.605(3) 0.864(3) 0.456(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
O2A O 0.088(3) 0.633(5) 0.278(4) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C9A C 0.542(3) 0.221(3) 0.583(4) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C10A C 0.515(4) 0.363(3) 0.539(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C11A C 0.660(4) 0.440(3) 0.585(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C12A C 0.791(3) 0.350(4) 0.663(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C13A C 0.776(4) 0.105(4) 0.700(4) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H13A H 0.6912 0.0261 0.6602 0.026 Uiso 0.127(2) 1 calc R U P A -1
C14A C 0.872(6) 0.090(5) 0.838(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H14A H 0.8109 0.0330 0.8772 0.026 Uiso 0.127(2) 1 calc R U P A -1
H14B H 0.9176 0.1786 0.8892 0.026 Uiso 0.127(2) 1 calc R U P A -1
C15A C 1.000(4) 0.011(3) 0.798(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H15A H 1.1174 0.0370 0.8517 0.026 Uiso 0.127(2) 1 calc R U P A -1
H15B H 0.9781 -0.0906 0.7865 0.026 Uiso 0.127(2) 1 calc R U P A -1
C16A C 0.939(4) 0.081(3) 0.677(2) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
H16A H 0.9248 0.0188 0.6017 0.026 Uiso 0.127(2) 1 calc R U P A -1
H16B H 1.0045 0.1677 0.6794 0.026 Uiso 0.127(2) 1 calc R U P A -1
N2A N 0.705(4) 0.238(3) 0.667(4) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
O3A O 0.446(3) 0.124(2) 0.575(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
O4A O 0.940(3) 0.374(5) 0.708(4) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
S1A S 0.316(4) 0.400(3) 0.443(3) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
S2A S 0.7051(18) 0.609(3) 0.5656(16) 0.0215(15) Uiso 0.127(2) 1 d D U P A -1
C17A C 0.3990(5) 0.4120(4) 0.1438(3) 0.0333(7) Uani 0.627(2) 1 d . . P B -1
C18A C 0.5433(6) 0.3579(5) 0.2280(5) 0.0319(12) Uani 0.627(2) 1 d D . P B -1
C19A C 0.5508(10) 0.2232(7) 0.2684(11) 0.046(4) Uani 0.627(2) 1 d D . P B -1
H19A H 0.4529 0.1631 0.2411 0.055 Uiso 0.627(2) 1 calc R U P B -1
C20A C 0.6992(11) 0.1792(6) 0.3469(9) 0.044(2) Uani 0.627(2) 1 d D . P B -1
H20A H 0.7027 0.0901 0.3759 0.053 Uiso 0.627(2) 1 calc R U P B -1
C21A C 0.8447(9) 0.2651(10) 0.3842(19) 0.045(2) Uani 0.627(2) 1 d D . P B -1
H21A H 0.9481 0.2303 0.4319 0.054 Uiso 0.627(2) 1 calc R U P B -1
C22A C 0.8410(6) 0.3979(8) 0.3533(9) 0.033(2) Uani 0.627(2) 1 d D . P B -1
H22A H 0.9397 0.4572 0.3845 0.040 Uiso 0.627(2) 1 calc R U P B -1
C23A C 0.6902(6) 0.4470(5) 0.2749(5) 0.0316(10) Uani 0.627(2) 1 d D . P B -1
C24A C 0.6891(5) 0.5823(4) 0.2423(3) 0.0340(8) Uani 0.627(2) 1 d . . P B -1
H24A H 0.7881 0.6408 0.2774 0.041 Uiso 0.627(2) 1 calc R U P B -1
C25A C 0.5451(14) 0.6337(12) 0.1587(7) 0.0340(17) Uani 0.627(2) 1 d . . P B -1
C26A C 0.5480(19) 0.7714(15) 0.1245(15) 0.048(3) Uani 0.627(2) 1 d . . P B -1
H26A H 0.6462 0.8305 0.1616 0.058 Uiso 0.627(2) 1 calc R U P B -1
C27A C 0.4103(9) 0.8178(7) 0.0390(7) 0.0559(16) Uani 0.627(2) 1 d . . P B -1
H27A H 0.4112 0.9104 0.0180 0.067 Uiso 0.627(2) 1 calc R U P B -1
C28A C 0.2663(9) 0.7291(8) -0.0188(7) 0.0498(15) Uani 0.627(2) 1 d . . P B -1
H28A H 0.1741 0.7611 -0.0830 0.060 Uiso 0.627(2) 1 calc R U P B -1
C29A C 0.2550(16) 0.5980(15) 0.0147(13) 0.043(2) Uani 0.627(2) 1 d . . P B -1
H29A H 0.1534 0.5432 -0.0235 0.051 Uiso 0.627(2) 1 calc R U P B -1
C30A C 0.3933(11) 0.5420(11) 0.1061(8) 0.0302(16) Uani 0.627(2) 1 d . . P B -1
Br1A Br 0.19969(6) 0.29623(6) 0.07657(7) 0.0528(2) Uani 0.627(2) 1 d . . P B -1
C1B C 0.4969(16) 0.7722(15) 0.3981(13) 0.028(3) Uani 0.373(2) 1 d D U P A -2
C2B C 0.5479(7) 0.6210(5) 0.4054(6) 0.0248(10) Uani 0.373(2) 1 d . . P A -2
C3B C 0.3809(7) 0.5339(6) 0.3482(6) 0.0242(10) Uani 0.373(2) 1 d . . P A -2
C4B C 0.2456(14) 0.6462(17) 0.3120(12) 0.026(3) Uani 0.373(2) 1 d D . P A -2
C5B C 0.223(3) 0.903(3) 0.305(2) 0.040(3) Uani 0.373(2) 1 d D U P A -2
H5B H 0.3034 0.9859 0.3240 0.048 Uiso 0.373(2) 1 calc R U P A -2
C6B C 0.096(2) 0.912(2) 0.1725(18) 0.045(3) Uani 0.373(2) 1 d D U P A -2
H6C H 0.1415 0.9568 0.1170 0.055 Uiso 0.373(2) 1 calc R U P A -2
H6D H 0.0348 0.8223 0.1322 0.055 Uiso 0.373(2) 1 calc R U P A -2
C7B C -0.001(3) 1.007(3) 0.231(2) 0.042(3) Uani 0.373(2) 1 d D U P A -2
H7C H -0.1234 0.9873 0.1951 0.051 Uiso 0.373(2) 1 calc R U P A -2
H7D H 0.0282 1.1068 0.2330 0.051 Uiso 0.373(2) 1 calc R U P A -2
C8B C 0.086(3) 0.945(3) 0.355(2) 0.041(3) Uani 0.373(2) 1 d D U P A -2
H8C H 0.0217 0.8657 0.3683 0.050 Uiso 0.373(2) 1 calc R U P A -2
H8D H 0.1242 1.0141 0.4283 0.050 Uiso 0.373(2) 1 calc R U P A -2
N1B N 0.3241(19) 0.782(2) 0.340(3) 0.026(3) Uani 0.373(2) 1 d D . P A -2
O1B O 0.5968(15) 0.8702(10) 0.4313(11) 0.0253(18) Uani 0.373(2) 1 d D U P A -2
O2B O 0.0971(17) 0.616(3) 0.265(3) 0.034(4) Uani 0.373(2) 1 d D . P A -2
C9B C 0.523(2) 0.226(2) 0.580(2) 0.029(3) Uani 0.373(2) 1 d D U P A -2
C10B C 0.4969(15) 0.3677(17) 0.5403(10) 0.0282(18) Uani 0.373(2) 1 d D . P A -2
C11B C 0.6415(17) 0.4434(11) 0.5912(11) 0.0249(17) Uani 0.373(2) 1 d D . P A -2
C12B C 0.770(2) 0.359(2) 0.662(2) 0.034(4) Uani 0.373(2) 1 d D U P A -2
C13B C 0.770(3) 0.093(3) 0.6821(15) 0.030(2) Uani 0.373(2) 1 d D U P A -2
H13B H 0.6819 0.0161 0.6469 0.036 Uiso 0.373(2) 1 calc R U P A -2
C14B C 0.868(3) 0.0746(18) 0.8190(12) 0.033(3) Uani 0.373(2) 1 d D U P A -2
H14C H 0.8037 0.0241 0.8597 0.040 Uiso 0.373(2) 1 calc R U P A -2
H14D H 0.9237 0.1612 0.8697 0.040 Uiso 0.373(2) 1 calc R U P A -2
C15B C 0.984(3) -0.016(2) 0.775(2) 0.038(3) Uani 0.373(2) 1 d D U P A -2
H15C H 1.1039 0.0030 0.8251 0.046 Uiso 0.373(2) 1 calc R U P A -2
H15D H 0.9525 -0.1163 0.7640 0.046 Uiso 0.373(2) 1 calc R U P A -2
C16B C 0.925(4) 0.054(3) 0.6528(19) 0.037(3) Uani 0.373(2) 1 d D U P A -2
H16C H 0.8996 -0.0111 0.5772 0.044 Uiso 0.373(2) 1 calc R U P A -2
H16D H 0.9979 0.1340 0.6524 0.044 Uiso 0.373(2) 1 calc R U P A -2
N2B N 0.696(3) 0.224(2) 0.6413(17) 0.025(2) Uani 0.373(2) 1 d D U P A -2
O3B O 0.4269(17) 0.1250(11) 0.5465(11) 0.0268(19) Uani 0.373(2) 1 d D U P A -2
O4B O 0.917(2) 0.388(4) 0.719(4) 0.051(7) Uani 0.373(2) 1 d D . P A -2
S1B S 0.3104(14) 0.4225(6) 0.4417(11) 0.0319(12) Uani 0.373(2) 1 d D . P A -2
S2B S 0.6836(11) 0.6142(11) 0.5742(8) 0.0259(11) Uani 0.373(2) 1 d D . P A -2
C17B C 0.3819(7) 0.4461(5) 0.2251(5) 0.0263(11) Uani 0.373(2) 1 d . . P A -2
C18B C 0.5317(8) 0.3622(8) 0.2685(7) 0.0273(18) Uani 0.373(2) 1 d D . P A -2
C19B C 0.5359(13) 0.2163(7) 0.2686(14) 0.033(5) Uani 0.373(2) 1 d D . P A -2
H19B H 0.4352 0.1599 0.2325 0.039 Uiso 0.373(2) 1 calc R U P A -2
C20B C 0.6851(15) 0.1561(7) 0.3209(14) 0.030(3) Uani 0.373(2) 1 d D . P A -2
H20B H 0.6872 0.0582 0.3192 0.036 Uiso 0.373(2) 1 calc R U P A -2
C21B C 0.8331(15) 0.2380(13) 0.376(3) 0.042(4) Uani 0.373(2) 1 d D . P A -2
H21B H 0.9344 0.1953 0.4157 0.050 Uiso 0.373(2) 1 calc R U P A -2
C22B C 0.8353(8) 0.3784(11) 0.3755(15) 0.028(3) Uani 0.373(2) 1 d D . P A -2
H22B H 0.9378 0.4324 0.4115 0.034 Uiso 0.373(2) 1 calc R U P A -2
C23B C 0.6848(9) 0.4430(6) 0.3209(7) 0.0273(16) Uani 0.373(2) 1 d D . P A -2
C24B C 0.6589(7) 0.5963(5) 0.3240(5) 0.0272(11) Uani 0.373(2) 1 d . . P A -2
H24B H 0.7671 0.6530 0.3593 0.033 Uiso 0.373(2) 1 calc R U P A -2
C25B C 0.555(2) 0.6325(16) 0.1974(10) 0.029(3) Uani 0.373(2) 1 d . . P A -2
C26B C 0.583(3) 0.744(2) 0.138(2) 0.050(5) Uani 0.373(2) 1 d . . P A -2
H26B H 0.6847 0.7995 0.1758 0.060 Uiso 0.373(2) 1 calc R U P A -2
C27B C 0.4694(17) 0.7773(10) 0.0280(10) 0.054(3) Uani 0.373(2) 1 d . . P A -2
H27B H 0.4913 0.8544 -0.0107 0.065 Uiso 0.373(2) 1 calc R U P A -2
C28B C 0.3197(18) 0.6953(12) -0.0270(10) 0.054(3) Uani 0.373(2) 1 d . . P A -2
H28B H 0.2394 0.7171 -0.1035 0.064 Uiso 0.373(2) 1 calc R U P A -2
C29B C 0.289(2) 0.584(2) 0.029(2) 0.037(4) Uani 0.373(2) 1 d . U P A -2
H29B H 0.1883 0.5278 -0.0072 0.044 Uiso 0.373(2) 1 calc R U P A -2
C30B C 0.410(2) 0.5585(19) 0.1402(14) 0.037(4) Uani 0.373(2) 1 d . . P A -2
Br1B Br 0.17908(8) 0.33000(7) 0.14147(9) 0.0380(3) Uani 0.373(2) 1 d . . 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
C1A O1A 1.203(10) . ?
C1A N1A 1.394(11) . ?
C1A C2A 1.512(11) . ?
C2A C3A 1.341(10) . ?
C2A S2A 1.729(9) . ?
C3A C4A 1.511(11) . ?
C3A S1A 1.729(9) . ?
C4A O2A 1.205(11) . ?
C4A N1A 1.35(5) . ?
C5A N1A 1.466(11) . ?
C5A C8A 1.529(10) . ?
C5A C6A 1.533(10) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.529(9) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.532(10) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.207(10) . ?
C9A N2A 1.390(10) . ?
C9A C10A 1.512(11) . ?
C10A C11A 1.341(10) . ?
C10A S1A 1.729(9) . ?
C11A C12A 1.511(11) . ?
C11A S2A 1.729(9) . ?
C12A O4A 1.206(10) . ?
C12A N2A 1.31(5) . ?
C13A N2A 1.466(10) . ?
C13A C14A 1.537(10) . ?
C13A C16A 1.541(10) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.539(10) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.535(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.364(12) . ?
C17A C18A 1.418(6) . ?
C17A Br1A 1.900(4) . ?
C18A C19A 1.419(5) . ?
C18A C23A 1.420(4) . ?
C19A C20A 1.376(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.364(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.410(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(6) . ?
C24A C25A 1.402(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.426(18) . ?
C25A C30A 1.467(15) . ?
C26A C27A 1.357(17) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.407(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.371(18) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.432(16) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.206(8) . ?
C1B N1B 1.404(9) . ?
C1B C2B 1.543(17) . ?
C2B C3B 1.544(7) . ?
C2B C24B 1.578(8) . ?
C2B S2B 1.888(11) . ?
C3B C4B 1.585(18) . ?
C3B C17B 1.606(9) . ?
C3B S1B 1.826(12) . ?
C4B O2B 1.212(9) . ?
C4B N1B 1.43(2) . ?
C5B N1B 1.475(9) . ?
C5B C6B 1.542(9) . ?
C5B C8B 1.542(9) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.536(9) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.539(8) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.209(8) . ?
C9B N2B 1.397(9) . ?
C9B C10B 1.482(18) . ?
C10B C11B 1.339(7) . ?
C10B S1B 1.727(7) . ?
C11B C12B 1.44(2) . ?
C11B S2B 1.730(6) . ?
C12B O4B 1.211(9) . ?
C12B N2B 1.41(3) . ?
C13B N2B 1.472(9) . ?
C13B C14B 1.532(8) . ?
C13B C16B 1.541(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.542(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.537(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.494(9) . ?
C17B C30B 1.59(2) . ?
C17B Br1B 1.940(5) . ?
C18B C19B 1.419(5) . ?
C18B C23B 1.419(4) . ?
C19B C20B 1.376(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.395(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.364(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.410(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.511(8) . ?
C24B C25B 1.490(14) . ?
C24B H24B 1.0000 . ?
C25B C30B 1.34(3) . ?
C25B C26B 1.39(3) . ?
C26B C27B 1.37(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.406(19) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.37(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.38(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 135(4) . . ?
O1A C1A C2A 121(3) . . ?
N1A C1A C2A 102.6(18) . . ?
C3A C2A C1A 108.6(16) . . ?
C3A C2A S2A 137(3) . . ?
C1A C2A S2A 114(2) . . ?
C2A C3A C4A 108.3(17) . . ?
C2A C3A S1A 125(3) . . ?
C4A C3A S1A 126(2) . . ?
O2A C4A N1A 126(4) . . ?
O2A C4A C3A 127(3) . . ?
N1A C4A C3A 104.1(14) . . ?
N1A C5A C8A 114(3) . . ?
N1A C5A C6A 115(3) . . ?
C8A C5A C6A 88.9(6) . . ?
N1A C5A H5A 112.2 . . ?
C8A C5A H5A 112.2 . . ?
C6A C5A H5A 112.2 . . ?
C7A C6A C5A 88.0(6) . . ?
C7A C6A H6A 114.0 . . ?
C5A C6A H6A 114.0 . . ?
C7A C6A H6B 114.0 . . ?
C5A C6A H6B 114.0 . . ?
H6A C6A H6B 111.2 . . ?
C6A C7A C8A 88.9(6) . . ?
C6A C7A H7A 113.8 . . ?
C8A C7A H7A 113.8 . . ?
C6A C7A H7B 113.8 . . ?
C8A C7A H7B 113.8 . . ?
H7A C7A H7B 111.1 . . ?
C5A C8A C7A 88.1(6) . . ?
C5A C8A H8A 114.0 . . ?
C7A C8A H8A 114.0 . . ?
C5A C8A H8B 114.0 . . ?
C7A C8A H8B 114.0 . . ?
H8A C8A H8B 111.2 . . ?
C4A N1A C1A 114(3) . . ?
C4A N1A C5A 126(3) . . ?
C1A N1A C5A 113(3) . . ?
O3A C9A N2A 125(3) . . ?
O3A C9A C10A 132(3) . . ?
N2A C9A C10A 101(2) . . ?
C11A C10A C9A 109(2) . . ?
C11A C10A S1A 132(3) . . ?
C9A C10A S1A 118(2) . . ?
C10A C11A C12A 108(2) . . ?
C10A C11A S2A 130(3) . . ?
C12A C11A S2A 122(3) . . ?
O4A C12A N2A 128(4) . . ?
O4A C12A C11A 128(4) . . ?
N2A C12A C11A 103.9(16) . . ?
N2A C13A C14A 117(4) . . ?
N2A C13A C16A 115(3) . . ?
C14A C13A C16A 88.3(6) . . ?
N2A C13A H13A 111.5 . . ?
C14A C13A H13A 111.5 . . ?
C16A C13A H13A 111.5 . . ?
C13A C14A C15A 87.4(6) . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C16A C15A C14A 88.4(6) . . ?
C16A C15A H15A 113.9 . . ?
C14A C15A H15A 113.9 . . ?
C16A C15A H15B 113.9 . . ?
C14A C15A H15B 113.9 . . ?
H15A C15A H15B 111.1 . . ?
C15A C16A C13A 87.4(6) . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16B 114.1 . . ?
C13A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117(3) . . ?
C12A N2A C13A 125(4) . . ?
C9A N2A C13A 111(3) . . ?
C3A S1A C10A 99(2) . . ?
C2A S2A C11A 96(2) . . ?
C30A C17A C18A 124.4(5) . . ?
C30A C17A Br1A 117.2(4) . . ?
C18A C17A Br1A 118.4(3) . . ?
C17A C18A C19A 125.0(4) . . ?
C17A C18A C23A 116.7(4) . . ?
C19A C18A C23A 118.3(3) . . ?
C20A C19A C18A 120.3(5) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 120.3(5) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 121.2(4) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C23A 119.7(4) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 119.0(4) . . ?
C24A C23A C18A 121.0(4) . . ?
C22A C23A C18A 120.0(3) . . ?
C23A C24A C25A 121.4(6) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C24A C25A C26A 120.4(11) . . ?
C24A C25A C30A 118.5(9) . . ?
C26A C25A C30A 121.1(10) . . ?
C27A C26A C25A 119.9(13) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.1(9) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C29A C28A C27A 122.0(8) . . ?
C29A C28A H28A 119.0 . . ?
C27A C28A H28A 119.0 . . ?
C28A C29A C30A 121.3(11) . . ?
C28A C29A H29A 119.4 . . ?
C30A C29A H29A 119.4 . . ?
C17A C30A C29A 126.6(9) . . ?
C17A C30A C25A 118.0(8) . . ?
C29A C30A C25A 115.3(10) . . ?
O1B C1B N1B 124.0(17) . . ?
O1B C1B C2B 123.0(13) . . ?
N1B C1B C2B 112.9(10) . . ?
C1B C2B C3B 104.2(6) . . ?
C1B C2B C24B 107.9(6) . . ?
C3B C2B C24B 110.9(5) . . ?
C1B C2B S2B 104.0(6) . . ?
C3B C2B S2B 120.4(5) . . ?
C24B C2B S2B 108.5(4) . . ?
C2B C3B C4B 103.7(5) . . ?
C2B C3B C17B 107.4(5) . . ?
C4B C3B C17B 110.1(6) . . ?
C2B C3B S1B 121.0(5) . . ?
C4B C3B S1B 104.1(6) . . ?
C17B C3B S1B 110.0(4) . . ?
O2B C4B N1B 126.8(19) . . ?
O2B C4B C3B 122.6(17) . . ?
N1B C4B C3B 110.6(7) . . ?
N1B C5B C6B 122(2) . . ?
N1B C5B C8B 124(2) . . ?
C6B C5B C8B 88.1(5) . . ?
N1B C5B H5B 106.7 . . ?
C6B C5B H5B 106.7 . . ?
C8B C5B H5B 106.7 . . ?
C7B C6B C5B 87.4(5) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.4(5) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C7B C8B C5B 87.3(5) . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8D 114.1 . . ?
C5B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 108.5(12) . . ?
C1B N1B C5B 131.3(18) . . ?
C4B N1B C5B 120.1(16) . . ?
O3B C9B N2B 125(3) . . ?
O3B C9B C10B 128.7(19) . . ?
N2B C9B C10B 104.4(12) . . ?
C11B C10B C9B 108.7(10) . . ?
C11B C10B S1B 126.4(13) . . ?
C9B C10B S1B 124.9(12) . . ?
C10B C11B C12B 109.7(10) . . ?
C10B C11B S2B 128.4(12) . . ?
C12B C11B S2B 121.8(12) . . ?
O4B C12B N2B 124(3) . . ?
O4B C12B C11B 130(3) . . ?
N2B C12B C11B 105.8(9) . . ?
N2B C13B C14B 122.3(15) . . ?
N2B C13B C16B 118(2) . . ?
C14B C13B C16B 88.6(5) . . ?
N2B C13B H13B 108.7 . . ?
C14B C13B H13B 108.7 . . ?
C16B C13B H13B 108.7 . . ?
C13B C14B C15B 87.6(5) . . ?
C13B C14B H14C 114.1 . . ?
C15B C14B H14C 114.1 . . ?
C13B C14B H14D 114.1 . . ?
C15B C14B H14D 114.1 . . ?
H14C C14B H14D 111.2 . . ?
C16B C15B C14B 88.4(5) . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15D 113.9 . . ?
C14B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C15B C16B C13B 87.5(5) . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16D 114.1 . . ?
C13B C16B H16D 114.1 . . ?
H16C C16B H16D 111.3 . . ?
C9B N2B C12B 110.2(15) . . ?
C9B N2B C13B 120(2) . . ?
C12B N2B C13B 130.1(19) . . ?
C10B S1B C3B 101.7(7) . . ?
C11B S2B C2B 99.7(6) . . ?
C18B C17B C30B 109.5(8) . . ?
C18B C17B C3B 105.1(5) . . ?
C30B C17B C3B 105.0(6) . . ?
C18B C17B Br1B 111.6(4) . . ?
C30B C17B Br1B 112.5(7) . . ?
C3B C17B Br1B 112.7(4) . . ?
C19B C18B C23B 118.3(3) . . ?
C19B C18B C17B 127.8(6) . . ?
C23B C18B C17B 113.7(5) . . ?
C20B C19B C18B 120.3(5) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 120.3(5) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B H20B 119.9 . . ?
C22B C21B C20B 121.3(4) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C23B 119.7(4) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B C18B 120.0(3) . . ?
C22B C23B C24B 127.4(6) . . ?
C18B C23B C24B 112.1(5) . . ?
C25B C24B C23B 110.0(7) . . ?
C25B C24B C2B 105.6(7) . . ?
C23B C24B C2B 105.1(5) . . ?
C25B C24B H24B 111.9 . . ?
C23B C24B H24B 111.9 . . ?
C2B C24B H24B 111.9 . . ?
C30B C25B C26B 116.2(17) . . ?
C30B C25B C24B 116.4(13) . . ?
C26B C25B C24B 127.0(16) . . ?
C27B C26B C25B 122(2) . . ?
C27B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?
C26B C27B C28B 118.8(15) . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B H27B 120.6 . . ?
C29B C28B C27B 120.4(13) . . ?
C29B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C28B C29B C30B 117.0(17) . . ?
C28B C29B H29B 121.5 . . ?
C30B C29B H29B 121.5 . . ?
C25B C30B C29B 125.5(19) . . ?
C25B C30B C17B 111.4(12) . . ?
C29B C30B C17B 122.7(15) . . ?

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
O1A C1A C2A C3A -175.9(16) . . . . ?
N1A C1A C2A C3A -9(3) . . . . ?
O1A C1A C2A S2A 4.0(16) . . . . ?
N1A C1A C2A S2A 171(3) . . . . ?
C1A C2A C3A C4A 0.0(2) . . . . ?
S2A C2A C3A C4A -180.0(3) . . . . ?
C1A C2A C3A S1A 180.0(2) . . . . ?
S2A C2A C3A S1A 0.0(4) . . . . ?
C2A C3A C4A O2A 173(3) . . . . ?
S1A C3A C4A O2A -7(3) . . . . ?
C2A C3A C4A N1A 9(3) . . . . ?
S1A C3A C4A N1A -171(3) . . . . ?
N1A C5A C6A C7A 135(3) . . . . ?
C8A C5A C6A C7A 18.6(17) . . . . ?
C5A C6A C7A C8A -18.6(17) . . . . ?
N1A C5A C8A C7A -136(3) . . . . ?
C6A C5A C8A C7A -18.6(17) . . . . ?
C6A C7A C8A C5A 18.6(17) . . . . ?
O2A C4A N1A C1A 180.0(4) . . . . ?
C3A C4A N1A C1A -16(6) . . . . ?
O2A C4A N1A C5A 33(10) . . . . ?
C3A C4A N1A C5A -163(5) . . . . ?
O1A C1A N1A C4A -180.0(4) . . . . ?
C2A C1A N1A C4A 16(6) . . . . ?
O1A C1A N1A C5A -29(9) . . . . ?
C2A C1A N1A C5A 167(4) . . . . ?
C8A C5A N1A C4A 25(7) . . . . ?
C6A C5A N1A C4A -75(7) . . . . ?
C8A C5A N1A C1A -122(4) . . . . ?
C6A C5A N1A C1A 137(4) . . . . ?
O3A C9A C10A C11A 173(4) . . . . ?
N2A C9A C10A C11A 7(3) . . . . ?
O3A C9A C10A S1A -8(5) . . . . ?
N2A C9A C10A S1A -173(3) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
S1A C10A C11A C12A -179.9(5) . . . . ?
C9A C10A C11A S2A 180.0(5) . . . . ?
S1A C10A C11A S2A 0.1(10) . . . . ?
C10A C11A C12A O4A 171(4) . . . . ?
S2A C11A C12A O4A -9(4) . . . . ?
C10A C11A C12A N2A -8(3) . . . . ?
S2A C11A C12A N2A 172(3) . . . . ?
N2A C13A C14A C15A -139(4) . . . . ?
C16A C13A C14A C15A -21.8(18) . . . . ?
C13A C14A C15A C16A 21.9(18) . . . . ?
C14A C15A C16A C13A -21.8(18) . . . . ?
N2A C13A C16A C15A 141(3) . . . . ?
C14A C13A C16A C15A 21.8(18) . . . . ?
O4A C12A N2A C9A -165(4) . . . . ?
C11A C12A N2A C9A 13(6) . . . . ?
O4A C12A N2A C13A -17(8) . . . . ?
C11A C12A N2A C13A 161(4) . . . . ?
O3A C9A N2A C12A 180(4) . . . . ?
C10A C9A N2A C12A -13(5) . . . . ?
O3A C9A N2A C13A 28(7) . . . . ?
C10A C9A N2A C13A -166(4) . . . . ?
C14A C13A N2A C12A 77(6) . . . . ?
C16A C13A N2A C12A -25(6) . . . . ?
C14A C13A N2A C9A -134(4) . . . . ?
C16A C13A N2A C9A 125(4) . . . . ?
C2A C3A S1A C10A 0.0(4) . . . . ?
C4A C3A S1A C10A -180.0(3) . . . . ?
C11A C10A S1A C3A -0.1(7) . . . . ?
C9A C10A S1A C3A -180.0(4) . . . . ?
C3A C2A S2A C11A 0.0(4) . . . . ?
C1A C2A S2A C11A 180.0(2) . . . . ?
C10A C11A S2A C2A 0.0(7) . . . . ?
C12A C11A S2A C2A 180.0(4) . . . . ?
C30A C17A C18A C19A 179.7(8) . . . . ?
Br1A C17A C18A C19A -1.1(9) . . . . ?
C30A C17A C18A C23A 0.0(8) . . . . ?
Br1A C17A C18A C23A 179.2(3) . . . . ?
C17A C18A C19A C20A 177.6(7) . . . . ?
C23A C18A C19A C20A -2.7(13) . . . . ?
C18A C19A C20A C21A -2.1(16) . . . . ?
C19A C20A C21A C22A 6(2) . . . . ?
C20A C21A C22A C23A -5(2) . . . . ?
C21A C22A C23A C24A -178.8(13) . . . . ?
C21A C22A C23A C18A -0.4(16) . . . . ?
C17A C18A C23A C24A 2.1(7) . . . . ?
C19A C18A C23A C24A -177.6(7) . . . . ?
C17A C18A C23A C22A -176.3(6) . . . . ?
C19A C18A C23A C22A 4.0(11) . . . . ?
C22A C23A C24A C25A 176.1(7) . . . . ?
C18A C23A C24A C25A -2.3(8) . . . . ?
C23A C24A C25A C26A -178.5(7) . . . . ?
C23A C24A C25A C30A 0.4(9) . . . . ?
C24A C25A C26A C27A 176.7(9) . . . . ?
C30A C25A C26A C27A -2.2(13) . . . . ?
C25A C26A C27A C28A -1.9(15) . . . . ?
C26A C27A C28A C29A 4.8(14) . . . . ?
C27A C28A C29A C30A -3.4(14) . . . . ?
C18A C17A C30A C29A 175.0(7) . . . . ?
Br1A C17A C30A C29A -4.2(9) . . . . ?
C18A C17A C30A C25A -1.8(9) . . . . ?
Br1A C17A C30A C25A 178.9(5) . . . . ?
C28A C29A C30A C17A -177.6(9) . . . . ?
C28A C29A C30A C25A -0.6(12) . . . . ?
C24A C25A C30A C17A 1.7(9) . . . . ?
C26A C25A C30A C17A -179.4(8) . . . . ?
C24A C25A C30A C29A -175.5(7) . . . . ?
C26A C25A C30A C29A 3.4(11) . . . . ?
O1B C1B C2B C3B -177.7(12) . . . . ?
N1B C1B C2B C3B -2.3(16) . . . . ?
O1B C1B C2B C24B -59.7(14) . . . . ?
N1B C1B C2B C24B 115.7(15) . . . . ?
O1B C1B C2B S2B 55.4(14) . . . . ?
N1B C1B C2B S2B -129.2(15) . . . . ?
C1B C2B C3B C4B 0.1(9) . . . . ?
C24B C2B C3B C4B -115.7(7) . . . . ?
S2B C2B C3B C4B 116.1(7) . . . . ?
C1B C2B C3B C17B 116.7(7) . . . . ?
C24B C2B C3B C17B 0.8(6) . . . . ?
S2B C2B C3B C17B -127.4(5) . . . . ?
C1B C2B C3B S1B -115.9(7) . . . . ?
C24B C2B C3B S1B 128.2(6) . . . . ?
S2B C2B C3B S1B 0.0(9) . . . . ?
C2B C3B C4B O2B -179(2) . . . . ?
C17B C3B C4B O2B 66(2) . . . . ?
S1B C3B C4B O2B -52(2) . . . . ?
C2B C3B C4B N1B 2.0(16) . . . . ?
C17B C3B C4B N1B -112.7(15) . . . . ?
S1B C3B C4B N1B 129.4(15) . . . . ?
N1B C5B C6B C7B 152(3) . . . . ?
C8B C5B C6B C7B 22.1(14) . . . . ?
C5B C6B C7B C8B -22.2(14) . . . . ?
C6B C7B C8B C5B 22.2(14) . . . . ?
N1B C5B C8B C7B -150(2) . . . . ?
C6B C5B C8B C7B -22.1(14) . . . . ?
O1B C1B N1B C4B 179.0(15) . . . . ?
C2B C1B N1B C4B 4(2) . . . . ?
O1B C1B N1B C5B 1(4) . . . . ?
C2B C1B N1B C5B -175(3) . . . . ?
O2B C4B N1B C1B 178(2) . . . . ?
C3B C4B N1B C1B -3(2) . . . . ?
O2B C4B N1B C5B -4(4) . . . . ?
C3B C4B N1B C5B 175(2) . . . . ?
C6B C5B N1B C1B 128(3) . . . . ?
C8B C5B N1B C1B -120(3) . . . . ?
C6B C5B N1B C4B -51(4) . . . . ?
C8B C5B N1B C4B 62(3) . . . . ?
O3B C9B C10B C11B -174(2) . . . . ?
N2B C9B C10B C11B -8.0(16) . . . . ?
O3B C9B C10B S1B 5(3) . . . . ?
N2B C9B C10B S1B 170.7(13) . . . . ?
C9B C10B C11B C12B 1.9(12) . . . . ?
S1B C10B C11B C12B -176.8(10) . . . . ?
C9B C10B C11B S2B 178.8(9) . . . . ?
S1B C10B C11B S2B 0.1(11) . . . . ?
C10B C11B C12B O4B 178(4) . . . . ?
S2B C11B C12B O4B 1(4) . . . . ?
C10B C11B C12B N2B 5(2) . . . . ?
S2B C11B C12B N2B -172.1(14) . . . . ?
N2B C13B C14B C15B -144(2) . . . . ?
C16B C13B C14B C15B -21.0(13) . . . . ?
C13B C14B C15B C16B 21.1(13) . . . . ?
C14B C15B C16B C13B -20.9(13) . . . . ?
N2B C13B C16B C15B 147.4(19) . . . . ?
C14B C13B C16B C15B 21.1(13) . . . . ?
O3B C9B N2B C12B 177.7(17) . . . . ?
C10B C9B N2B C12B 11(3) . . . . ?
O3B C9B N2B C13B -7(3) . . . . ?
C10B C9B N2B C13B -173.4(14) . . . . ?
O4B C12B N2B C9B 176(3) . . . . ?
C11B C12B N2B C9B -10(3) . . . . ?
O4B C12B N2B C13B 1(5) . . . . ?
C11B C12B N2B C13B 174.9(17) . . . . ?
C14B C13B N2B C9B -119(2) . . . . ?
C16B C13B N2B C9B 133(2) . . . . ?
C14B C13B N2B C12B 55(3) . . . . ?
C16B C13B N2B C12B -53(3) . . . . ?
C11B C10B S1B C3B 37.5(9) . . . . ?
C9B C10B S1B C3B -140.9(10) . . . . ?
C2B C3B S1B C10B -34.2(9) . . . . ?
C4B C3B S1B C10B -150.0(8) . . . . ?
C17B C3B S1B C10B 92.0(7) . . . . ?
C10B C11B S2B C2B -36.7(8) . . . . ?
C12B C11B S2B C2B 139.9(12) . . . . ?
C1B C2B S2B C11B 149.6(6) . . . . ?
C3B C2B S2B C11B 33.5(7) . . . . ?
C24B C2B S2B C11B -95.8(5) . . . . ?
C2B C3B C17B C18B 58.2(6) . . . . ?
C4B C3B C17B C18B 170.4(6) . . . . ?
S1B C3B C17B C18B -75.3(6) . . . . ?
C2B C3B C17B C30B -57.3(8) . . . . ?
C4B C3B C17B C30B 55.0(9) . . . . ?
S1B C3B C17B C30B 169.2(8) . . . . ?
C2B C3B C17B Br1B 180.0(3) . . . . ?
C4B C3B C17B Br1B -67.8(6) . . . . ?
S1B C3B C17B Br1B 46.5(6) . . . . ?
C30B C17B C18B C19B -133.8(10) . . . . ?
C3B C17B C18B C19B 113.9(10) . . . . ?
Br1B C17B C18B C19B -8.6(11) . . . . ?
C30B C17B C18B C23B 49.8(9) . . . . ?
C3B C17B C18B C23B -62.6(7) . . . . ?
Br1B C17B C18B C23B 174.9(5) . . . . ?
C23B C18B C19B C20B 1.3(14) . . . . ?
C17B C18B C19B C20B -175.0(10) . . . . ?
C18B C19B C20B C21B 1(2) . . . . ?
C19B C20B C21B C22B -3(4) . . . . ?
C20B C21B C22B C23B 2(4) . . . . ?
C21B C22B C23B C18B 1(3) . . . . ?
C21B C22B C23B C24B 172(2) . . . . ?
C19B C18B C23B C22B -2.3(15) . . . . ?
C17B C18B C23B C22B 174.5(10) . . . . ?
C19B C18B C23B C24B -175.1(9) . . . . ?
C17B C18B C23B C24B 1.8(9) . . . . ?
C22B C23B C24B C25B 134.1(13) . . . . ?
C18B C23B C24B C25B -53.8(10) . . . . ?
C22B C23B C24B C2B -112.6(11) . . . . ?
C18B C23B C24B C2B 59.5(7) . . . . ?
C1B C2B C24B C25B -56.2(9) . . . . ?
C3B C2B C24B C25B 57.3(8) . . . . ?
S2B C2B C24B C25B -168.3(8) . . . . ?
C1B C2B C24B C23B -172.6(6) . . . . ?
C3B C2B C24B C23B -59.0(6) . . . . ?
S2B C2B C24B C23B 75.4(6) . . . . ?
C23B C24B C25B C30B 52.7(10) . . . . ?
C2B C24B C25B C30B -60.3(9) . . . . ?
C23B C24B C25B C26B -135.5(8) . . . . ?
C2B C24B C25B C26B 111.5(9) . . . . ?
C30B C25B C26B C27B -0.1(3) . . . . ?
C24B C25B C26B C27B -171.9(12) . . . . ?
C25B C26B C27B C28B 0.0(3) . . . . ?
C26B C27B C28B C29B -0.1(7) . . . . ?
C27B C28B C29B C30B 0.2(9) . . . . ?
C26B C25B C30B C29B 0.3(7) . . . . ?
C24B C25B C30B C29B 173.0(11) . . . . ?
C26B C25B C30B C17B -172.4(9) . . . . ?
C24B C25B C30B C17B 0.3(11) . . . . ?
C28B C29B C30B C25B -0.4(10) . . . . ?
C28B C29B C30B C17B 171.6(10) . . . . ?
C18B C17B C30B C25B -51.9(9) . . . . ?
C3B C17B C30B C25B 60.5(9) . . . . ?
Br1B C17B C30B C25B -176.6(6) . . . . ?
C18B C17B C30B C29B 135.2(8) . . . . ?
C3B C17B C30B C29B -112.4(8) . . . . ?
Br1B C17B C30B C29B 10.5(10) . . . . ?

_refine_diff_density_max         1.812
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_D4Br_73h
_database_code_depnum_ccdc_archive 'CCDC 1503010'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5966(2)
_cell_length_b                   9.7095(2)
_cell_length_c                   11.6614(2)
_cell_angle_alpha                94.7500(10)
_cell_angle_beta                 111.9980(10)
_cell_angle_gamma                91.3660(10)
_cell_volume                     897.81(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9280
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.424
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19611
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4335
_reflns_number_gt                3597
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+0.4619P] 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         4335
_refine_ls_number_parameters     487
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.022
_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
C17A C 0.4014(5) 0.4126(5) 0.1472(4) 0.0324(8) Uani 0.5 1 d . . P A -1
C18A C 0.5467(6) 0.3598(6) 0.2318(5) 0.0312(14) Uani 0.5 1 d D . P A -1
C19A C 0.5499(11) 0.2275(9) 0.2716(18) 0.049(5) Uani 0.5 1 d D . P A -1
H19A H 0.4492 0.1702 0.2452 0.058 Uiso 0.5 1 calc R U P A -1
C20A C 0.6996(13) 0.1798(7) 0.3493(12) 0.048(3) Uani 0.5 1 d D . P A -1
H20A H 0.7015 0.0907 0.3777 0.058 Uiso 0.5 1 calc R U P A -1
C21A C 0.8482(10) 0.2633(12) 0.3859(18) 0.056(4) Uani 0.5 1 d D . P A -1
H21A H 0.9518 0.2275 0.4342 0.068 Uiso 0.5 1 calc R U P A -1
C22A C 0.8472(7) 0.3949(9) 0.3536(14) 0.036(3) Uani 0.5 1 d D . P A -1
H22A H 0.9485 0.4517 0.3826 0.043 Uiso 0.5 1 calc R U P A -1
C23A C 0.6963(6) 0.4462(5) 0.2775(5) 0.0320(12) Uani 0.5 1 d D . P A -1
C24A C 0.6963(6) 0.5806(5) 0.2424(4) 0.0352(9) Uani 0.5 1 d . . P A -1
H24A H 0.7965 0.6388 0.2761 0.042 Uiso 0.5 1 calc R U P A -1
C25A C 0.5504(13) 0.6298(11) 0.1585(6) 0.0330(18) Uani 0.5 1 d D . P A -1
C26A C 0.5572(19) 0.7609(18) 0.1188(19) 0.049(4) Uani 0.5 1 d D . P A -1
H26A H 0.6603 0.8155 0.1506 0.059 Uiso 0.5 1 calc R U P A -1
C27A C 0.4160(10) 0.8125(9) 0.0338(9) 0.059(2) Uani 0.5 1 d D . P A -1
H27A H 0.4181 0.9049 0.0132 0.071 Uiso 0.5 1 calc R U P A -1
C28A C 0.2702(10) 0.7254(9) -0.0211(9) 0.054(2) Uani 0.5 1 d D . P A -1
H28A H 0.1756 0.7571 -0.0845 0.065 Uiso 0.5 1 calc R U P A -1
C29A C 0.260(2) 0.5931(13) 0.0149(17) 0.051(4) Uani 0.5 1 d D . P A -1
H29A H 0.1591 0.5363 -0.0222 0.062 Uiso 0.5 1 calc R U P A -1
C30A C 0.4008(14) 0.5449(13) 0.1064(8) 0.0290(18) Uani 0.5 1 d D . P A -1
Br1A Br 0.19850(7) 0.29965(7) 0.08309(7) 0.05397(18) Uani 0.5 1 d . . P A -1
C1B C 0.5002(13) 0.7707(13) 0.3981(10) 0.0272(16) Uani 0.5 1 d . U P B -2
C2B C 0.5511(5) 0.6214(4) 0.4055(3) 0.0231(7) Uani 0.5 1 d . . P B -2
C3B C 0.3806(5) 0.5340(4) 0.3453(4) 0.0230(7) Uani 0.5 1 d . . P B -2
C4B C 0.2492(11) 0.6419(10) 0.3101(8) 0.0268(14) Uani 0.5 1 d . U P B -2
C5B C 0.2211(17) 0.9019(18) 0.3088(14) 0.0337(19) Uani 0.5 1 d D U P B -2
H5B H 0.3021 0.9846 0.3321 0.040 Uiso 0.5 1 calc R U P B -2
C6B C 0.1014(13) 0.9122(15) 0.1729(11) 0.044(2) Uani 0.5 1 d D U P B -2
H6C H 0.1540 0.9578 0.1225 0.052 Uiso 0.5 1 calc R U P B -2
H6D H 0.0403 0.8237 0.1292 0.052 Uiso 0.5 1 calc R U P B -2
C7B C -0.0006(19) 1.0079(17) 0.2256(13) 0.0401(19) Uani 0.5 1 d D U P B -2
H7C H -0.1238 0.9894 0.1841 0.048 Uiso 0.5 1 calc R U P B -2
H7D H 0.0310 1.1076 0.2307 0.048 Uiso 0.5 1 calc R U P B -2
C8B C 0.077(2) 0.944(2) 0.3500(12) 0.038(2) Uani 0.5 1 d D U P B -2
H8C H 0.1121 1.0125 0.4242 0.045 Uiso 0.5 1 calc R U P B -2
H8D H 0.0087 0.8651 0.3586 0.045 Uiso 0.5 1 calc R U P B -2
N1B N 0.3285(19) 0.7762(15) 0.346(2) 0.033(2) Uani 0.5 1 d . U P B -2
O1B O 0.603(3) 0.873(3) 0.439(3) 0.033(2) Uani 0.5 1 d . . P B -2
O2B O 0.1028(15) 0.6152(15) 0.2629(14) 0.0372(17) Uani 0.5 1 d . . P B -2
C9B C 0.5271(13) 0.2271(14) 0.5789(10) 0.0270(17) Uani 0.5 1 d . U P B -2
C10B C 0.5026(5) 0.3706(4) 0.5391(4) 0.0256(7) Uani 0.5 1 d . . P B -2
C11B C 0.6506(5) 0.4447(4) 0.5900(4) 0.0255(7) Uani 0.5 1 d . . P B -2
C12B C 0.7820(12) 0.3530(10) 0.6634(8) 0.0302(15) Uani 0.5 1 d . U P B -2
C13B C 0.7561(19) 0.096(2) 0.6909(15) 0.038(2) Uani 0.5 1 d D U P B -2
H13B H 0.6658 0.0211 0.6508 0.045 Uiso 0.5 1 calc R U P B -2
C14B C 0.8519(12) 0.0811(12) 0.8293(11) 0.0378(18) Uani 0.5 1 d D U P B -2
H14C H 0.8975 0.1699 0.8808 0.045 Uiso 0.5 1 calc R U P B -2
H14D H 0.7893 0.0245 0.8665 0.045 Uiso 0.5 1 calc R U P B -2
C15B C 0.9806(19) 0.002(2) 0.7926(13) 0.046(2) Uani 0.5 1 d D U P B -2
H15C H 0.9619 -0.0995 0.7849 0.055 Uiso 0.5 1 calc R U P B -2
H15D H 1.0988 0.0318 0.8453 0.055 Uiso 0.5 1 calc R U P B -2
C16B C 0.915(3) 0.066(3) 0.6673(13) 0.045(2) Uani 0.5 1 d D U P B -2
H16C H 0.9818 0.1492 0.6652 0.054 Uiso 0.5 1 calc R U P B -2
H16D H 0.8964 -0.0020 0.5943 0.054 Uiso 0.5 1 calc R U P B -2
N2B N 0.6974(18) 0.2292(17) 0.657(2) 0.034(3) Uani 0.5 1 d . U P B -2
O3B O 0.430(3) 0.135(3) 0.559(3) 0.036(3) Uani 0.5 1 d . . P B -2
O4B O 0.9323(14) 0.3814(14) 0.7199(13) 0.0396(19) Uani 0.5 1 d . . P B -2
S1B S 0.3138(5) 0.4242(3) 0.4425(4) 0.0297(5) Uani 0.5 1 d . . P B -2
S2B S 0.6874(5) 0.6144(3) 0.5705(4) 0.0265(5) Uani 0.5 1 d . . P B -2
C17B C 0.3815(5) 0.4450(4) 0.2238(3) 0.0253(7) Uani 0.5 1 d . . P B -2
C18B C 0.5336(6) 0.3592(6) 0.2697(5) 0.0267(13) Uani 0.5 1 d D . P B -2
C19B C 0.5391(9) 0.2155(7) 0.2724(15) 0.033(3) Uani 0.5 1 d D . P B -2
H19B H 0.4379 0.1586 0.2392 0.039 Uiso 0.5 1 calc R U P B -2
C20B C 0.6918(12) 0.1561(7) 0.3235(12) 0.037(2) Uani 0.5 1 d D . P B -2
H20B H 0.6960 0.0584 0.3222 0.045 Uiso 0.5 1 calc R U P B -2
C21B C 0.8400(10) 0.2408(10) 0.3769(14) 0.043(3) Uani 0.5 1 d D . P B -2
H21B H 0.9437 0.1998 0.4156 0.051 Uiso 0.5 1 calc R U P B -2
C22B C 0.8385(7) 0.3806(9) 0.3747(14) 0.032(2) Uani 0.5 1 d D . P B -2
H22B H 0.9408 0.4361 0.4087 0.038 Uiso 0.5 1 calc R U P B -2
C23B C 0.6855(6) 0.4425(5) 0.3221(5) 0.0274(11) Uani 0.5 1 d D . P B -2
C24B C 0.6604(5) 0.5956(4) 0.3245(3) 0.0261(7) Uani 0.5 1 d . . P B -2
H24B H 0.7700 0.6515 0.3606 0.031 Uiso 0.5 1 calc R U P B -2
C25B C 0.5565(13) 0.6325(10) 0.1982(6) 0.0284(15) Uani 0.5 1 d . . P B -2
C26B C 0.586(3) 0.7464(18) 0.144(2) 0.050(3) Uani 0.5 1 d . . P B -2
H26B H 0.6836 0.8063 0.1858 0.060 Uiso 0.5 1 calc R U P B -2
C27B C 0.4725(13) 0.7723(8) 0.0292(7) 0.0507(18) Uani 0.5 1 d . . P B -2
H27B H 0.4974 0.8448 -0.0123 0.061 Uiso 0.5 1 calc R U P B -2
C28B C 0.3215(12) 0.6930(9) -0.0266(8) 0.051(2) Uani 0.5 1 d . . P B -2
H28B H 0.2431 0.7150 -0.1043 0.062 Uiso 0.5 1 calc R U P B -2
C29B C 0.283(2) 0.5852(10) 0.0269(15) 0.040(3) Uani 0.5 1 d . . P B -2
H29B H 0.1787 0.5333 -0.0121 0.048 Uiso 0.5 1 calc R U P B -2
C30B C 0.4010(15) 0.5513(13) 0.1414(8) 0.0282(18) Uani 0.5 1 d . . P B -2
Br1B Br 0.17682(6) 0.32954(5) 0.13963(5) 0.03789(15) Uani 0.5 1 d . . P B -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
C17A C30A 1.406(14) . ?
C17A C18A 1.409(7) . ?
C17A Br1A 1.897(4) . ?
C18A C19A 1.400(6) . ?
C18A C23A 1.416(4) . ?
C19A C20A 1.385(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.399(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.361(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.400(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(7) . ?
C24A C25A 1.395(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(10) . ?
C25A C30A 1.409(9) . ?
C26A C27A 1.384(10) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.397(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.394(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(10) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.25(3) . ?
C1B N1B 1.373(14) . ?
C1B C2B 1.525(13) . ?
C2B C3B 1.559(5) . ?
C2B C24B 1.573(5) . ?
C2B S2B 1.849(5) . ?
C3B C4B 1.524(10) . ?
C3B C17B 1.600(5) . ?
C3B S1B 1.846(5) . ?
C4B O2B 1.182(17) . ?
C4B N1B 1.413(14) . ?
C5B C8B 1.540(7) . ?
C5B N1B 1.54(2) . ?
C5B C6B 1.545(7) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.536(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.541(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.15(3) . ?
C9B N2B 1.402(12) . ?
C9B C10B 1.499(14) . ?
C10B C11B 1.345(6) . ?
C10B S1B 1.715(6) . ?
C11B C12B 1.501(11) . ?
C11B S2B 1.719(5) . ?
C12B O4B 1.223(17) . ?
C12B N2B 1.370(16) . ?
C13B N2B 1.43(2) . ?
C13B C16B 1.525(9) . ?
C13B C14B 1.535(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.527(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.542(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.514(7) . ?
C17B C30B 1.514(11) . ?
C17B Br1B 1.936(4) . ?
C18B C19B 1.400(6) . ?
C18B C23B 1.415(4) . ?
C19B C20B 1.385(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.399(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.400(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.507(6) . ?
C24B C25B 1.487(9) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.381(17) . ?
C25B C30B 1.431(11) . ?
C26B C27B 1.379(17) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.392(13) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.356(14) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.412(15) . ?
C29B H29B 0.9500 . ?

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
C30A C17A C18A 122.8(6) . . ?
C30A C17A Br1A 118.3(5) . . ?
C18A C17A Br1A 118.9(4) . . ?
C19A C18A C17A 123.4(5) . . ?
C19A C18A C23A 119.0(3) . . ?
C17A C18A C23A 117.6(5) . . ?
C20A C19A C18A 120.1(4) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 119.7(5) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C22A C21A C20A 121.3(4) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C23A 119.7(4) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 119.6(5) . . ?
C24A C23A C18A 120.4(4) . . ?
C22A C23A C18A 119.9(3) . . ?
C25A C24A C23A 120.6(6) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C24A C25A C26A 119.2(9) . . ?
C24A C25A C30A 120.7(9) . . ?
C26A C25A C30A 119.9(11) . . ?
C27A C26A C25A 121.0(12) . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A H26A 119.5 . . ?
C26A C27A C28A 118.5(9) . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A H27A 120.7 . . ?
C29A C28A C27A 121.7(9) . . ?
C29A C28A H28A 119.2 . . ?
C27A C28A H28A 119.2 . . ?
C28A C29A C30A 119.3(13) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
C29A C30A C17A 122.8(9) . . ?
C29A C30A C25A 119.4(12) . . ?
C17A C30A C25A 117.7(10) . . ?
O1B C1B N1B 125.2(16) . . ?
O1B C1B C2B 123.6(14) . . ?
N1B C1B C2B 111.1(9) . . ?
C1B C2B C3B 103.9(5) . . ?
C1B C2B C24B 108.0(4) . . ?
C3B C2B C24B 110.1(3) . . ?
C1B C2B S2B 104.3(5) . . ?
C3B C2B S2B 121.2(3) . . ?
C24B C2B S2B 108.4(3) . . ?
C4B C3B C2B 104.1(4) . . ?
C4B C3B C17B 110.7(4) . . ?
C2B C3B C17B 107.8(3) . . ?
C4B C3B S1B 104.2(4) . . ?
C2B C3B S1B 118.9(3) . . ?
C17B C3B S1B 110.9(2) . . ?
O2B C4B N1B 125.8(12) . . ?
O2B C4B C3B 124.3(10) . . ?
N1B C4B C3B 109.9(8) . . ?
C8B C5B N1B 126.5(15) . . ?
C8B C5B C6B 88.4(4) . . ?
N1B C5B C6B 121.5(14) . . ?
C8B C5B H5B 106.0 . . ?
N1B C5B H5B 106.0 . . ?
C6B C5B H5B 106.0 . . ?
C7B C6B C5B 87.1(4) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.6(4) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C5B C8B C7B 87.1(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 111.0(12) . . ?
C1B N1B C5B 129.6(13) . . ?
C4B N1B C5B 118.8(12) . . ?
O3B C9B N2B 125.8(19) . . ?
O3B C9B C10B 129.6(17) . . ?
N2B C9B C10B 104.5(10) . . ?
C11B C10B C9B 108.7(5) . . ?
C11B C10B S1B 127.6(3) . . ?
C9B C10B S1B 123.7(5) . . ?
C10B C11B C12B 108.6(5) . . ?
C10B C11B S2B 126.3(3) . . ?
C12B C11B S2B 125.0(5) . . ?
O4B C12B N2B 126.5(11) . . ?
O4B C12B C11B 128.1(10) . . ?
N2B C12B C11B 105.3(8) . . ?
N2B C13B C16B 112.6(17) . . ?
N2B C13B C14B 118.0(15) . . ?
C16B C13B C14B 89.2(5) . . ?
N2B C13B H13B 111.7 . . ?
C16B C13B H13B 111.7 . . ?
C14B C13B H13B 111.7 . . ?
C15B C14B C13B 87.9(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.8(4) . . ?
C14B C15B H15C 113.8 . . ?
C16B C15B H15C 113.8 . . ?
C14B C15B H15D 113.8 . . ?
C16B C15B H15D 113.8 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.7(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C12B N2B C9B 112.6(11) . . ?
C12B N2B C13B 131.5(14) . . ?
C9B N2B C13B 114.3(14) . . ?
C10B S1B C3B 101.6(3) . . ?
C11B S2B C2B 101.2(2) . . ?
C18B C17B C30B 112.0(6) . . ?
C18B C17B C3B 105.1(3) . . ?
C30B C17B C3B 104.8(4) . . ?
C18B C17B Br1B 111.5(3) . . ?
C30B C17B Br1B 110.7(5) . . ?
C3B C17B Br1B 112.3(3) . . ?
C19B C18B C23B 119.1(3) . . ?
C19B C18B C17B 128.7(4) . . ?
C23B C18B C17B 112.1(4) . . ?
C20B C19B C18B 120.2(4) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 119.7(5) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C22B C21B C20B 121.3(4) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C23B 119.8(4) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B C18B 119.9(3) . . ?
C22B C23B C24B 126.2(5) . . ?
C18B C23B C24B 113.6(4) . . ?
C25B C24B C23B 110.6(5) . . ?
C25B C24B C2B 106.1(5) . . ?
C23B C24B C2B 104.8(3) . . ?
C25B C24B H24B 111.7 . . ?
C23B C24B H24B 111.7 . . ?
C2B C24B H24B 111.7 . . ?
C26B C25B C30B 120.0(12) . . ?
C26B C25B C24B 125.8(10) . . ?
C30B C25B C24B 113.4(7) . . ?
C27B C26B C25B 119.3(14) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 120.5(10) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C29B C28B C27B 121.8(10) . . ?
C29B C28B H28B 119.1 . . ?
C27B C28B H28B 119.1 . . ?
C28B C29B C30B 119.0(11) . . ?
C28B C29B H29B 120.5 . . ?
C30B C29B H29B 120.5 . . ?
C29B C30B C25B 119.1(10) . . ?
C29B C30B C17B 128.7(9) . . ?
C25B C30B C17B 112.0(8) . . ?

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
C30A C17A C18A C19A -178.9(12) . . . . ?
Br1A C17A C18A C19A 0.1(13) . . . . ?
C30A C17A C18A C23A 0.8(9) . . . . ?
Br1A C17A C18A C23A 179.7(4) . . . . ?
C17A C18A C19A C20A 176.3(13) . . . . ?
C23A C18A C19A C20A -3(2) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C19A C20A C21A C22A 5(3) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C21A C22A C23A C24A -178.7(13) . . . . ?
C21A C22A C23A C18A -2(2) . . . . ?
C19A C18A C23A C24A -178.1(12) . . . . ?
C17A C18A C23A C24A 2.2(8) . . . . ?
C19A C18A C23A C22A 5.0(15) . . . . ?
C17A C18A C23A C22A -174.7(10) . . . . ?
C22A C23A C24A C25A 174.6(10) . . . . ?
C18A C23A C24A C25A -2.3(8) . . . . ?
C23A C24A C25A C26A -175.7(13) . . . . ?
C23A C24A C25A C30A -0.7(10) . . . . ?
C24A C25A C26A C27A 178.8(15) . . . . ?
C30A C25A C26A C27A 4(3) . . . . ?
C25A C26A C27A C28A -6(3) . . . . ?
C26A C27A C28A C29A 5(2) . . . . ?
C27A C28A C29A C30A -1(2) . . . . ?
C28A C29A C30A C17A -179.5(12) . . . . ?
C28A C29A C30A C25A -1(2) . . . . ?
C18A C17A C30A C29A 174.7(12) . . . . ?
Br1A C17A C30A C29A -4.2(14) . . . . ?
C18A C17A C30A C25A -3.6(10) . . . . ?
Br1A C17A C30A C25A 177.5(6) . . . . ?
C24A C25A C30A C29A -174.9(12) . . . . ?
C26A C25A C30A C29A 0.1(19) . . . . ?
C24A C25A C30A C17A 3.5(11) . . . . ?
C26A C25A C30A C17A 178.5(14) . . . . ?
O1B C1B C2B C3B 178.8(15) . . . . ?
N1B C1B C2B C3B 1.6(13) . . . . ?
O1B C1B C2B C24B -64.3(16) . . . . ?
N1B C1B C2B C24B 118.5(12) . . . . ?
O1B C1B C2B S2B 50.9(16) . . . . ?
N1B C1B C2B S2B -126.3(12) . . . . ?
C1B C2B C3B C4B -0.3(5) . . . . ?
C24B C2B C3B C4B -115.7(4) . . . . ?
S2B C2B C3B C4B 116.3(4) . . . . ?
C1B C2B C3B C17B 117.3(4) . . . . ?
C24B C2B C3B C17B 1.8(4) . . . . ?
S2B C2B C3B C17B -126.2(3) . . . . ?
C1B C2B C3B S1B -115.6(4) . . . . ?
C24B C2B C3B S1B 129.0(3) . . . . ?
S2B C2B C3B S1B 1.0(4) . . . . ?
C2B C3B C4B O2B -179.1(9) . . . . ?
C17B C3B C4B O2B 65.4(10) . . . . ?
S1B C3B C4B O2B -53.9(10) . . . . ?
C2B C3B C4B N1B -1.0(12) . . . . ?
C17B C3B C4B N1B -116.6(12) . . . . ?
S1B C3B C4B N1B 124.2(11) . . . . ?
C8B C5B C6B C7B 22.1(10) . . . . ?
N1B C5B C6B C7B 154.9(17) . . . . ?
C5B C6B C7B C8B -22.0(10) . . . . ?
N1B C5B C8B C7B -151.0(16) . . . . ?
C6B C5B C8B C7B -22.0(10) . . . . ?
C6B C7B C8B C5B 22.1(10) . . . . ?
O1B C1B N1B C4B -179.5(18) . . . . ?
C2B C1B N1B C4B -2(2) . . . . ?
O1B C1B N1B C5B 9(3) . . . . ?
C2B C1B N1B C5B -173.5(19) . . . . ?
O2B C4B N1B C1B -179.9(13) . . . . ?
C3B C4B N1B C1B 2(2) . . . . ?
O2B C4B N1B C5B -8(3) . . . . ?
C3B C4B N1B C5B 174.3(15) . . . . ?
C8B C5B N1B C1B -126(2) . . . . ?
C6B C5B N1B C1B 119(2) . . . . ?
C8B C5B N1B C4B 63(3) . . . . ?
C6B C5B N1B C4B -51(3) . . . . ?
O3B C9B C10B C11B 176.9(18) . . . . ?
N2B C9B C10B C11B 1.1(12) . . . . ?
O3B C9B C10B S1B -4(2) . . . . ?
N2B C9B C10B S1B -179.8(11) . . . . ?
C9B C10B C11B C12B 1.5(6) . . . . ?
S1B C10B C11B C12B -177.6(4) . . . . ?
C9B C10B C11B S2B 179.3(4) . . . . ?
S1B C10B C11B S2B 0.2(6) . . . . ?
C10B C11B C12B O4B 177.7(8) . . . . ?
S2B C11B C12B O4B -0.1(11) . . . . ?
C10B C11B C12B N2B -3.6(12) . . . . ?
S2B C11B C12B N2B 178.6(11) . . . . ?
N2B C13B C14B C15B -134.4(18) . . . . ?
C16B C13B C14B C15B -19.0(11) . . . . ?
C13B C14B C15B C16B 18.8(11) . . . . ?
N2B C13B C16B C15B 139.0(16) . . . . ?
C14B C13B C16B C15B 18.8(11) . . . . ?
C14B C15B C16B C13B -18.9(11) . . . . ?
O4B C12B N2B C9B -176.8(11) . . . . ?
C11B C12B N2B C9B 4.4(19) . . . . ?
O4B C12B N2B C13B -12(3) . . . . ?
C11B C12B N2B C13B 169(2) . . . . ?
O3B C9B N2B C12B -179.5(19) . . . . ?
C10B C9B N2B C12B -3.6(19) . . . . ?
O3B C9B N2B C13B 13(3) . . . . ?
C10B C9B N2B C13B -171.0(15) . . . . ?
C16B C13B N2B C12B -36(3) . . . . ?
C14B C13B N2B C12B 66(3) . . . . ?
C16B C13B N2B C9B 128.9(17) . . . . ?
C14B C13B N2B C9B -129.3(16) . . . . ?
C11B C10B S1B C3B 38.1(5) . . . . ?
C9B C10B S1B C3B -140.8(5) . . . . ?
C4B C3B S1B C10B -150.3(4) . . . . ?
C2B C3B S1B C10B -35.1(4) . . . . ?
C17B C3B S1B C10B 90.6(3) . . . . ?
C10B C11B S2B C2B -37.5(5) . . . . ?
C12B C11B S2B C2B 140.0(5) . . . . ?
C1B C2B S2B C11B 150.2(4) . . . . ?
C3B C2B S2B C11B 33.9(4) . . . . ?
C24B C2B S2B C11B -94.9(3) . . . . ?
C4B C3B C17B C18B 171.3(4) . . . . ?
C2B C3B C17B C18B 58.1(4) . . . . ?
S1B C3B C17B C18B -73.6(4) . . . . ?
C4B C3B C17B C30B 53.0(6) . . . . ?
C2B C3B C17B C30B -60.2(6) . . . . ?
S1B C3B C17B C30B 168.2(5) . . . . ?
C4B C3B C17B Br1B -67.3(4) . . . . ?
C2B C3B C17B Br1B 179.5(2) . . . . ?
S1B C3B C17B Br1B 47.9(3) . . . . ?
C30B C17B C18B C19B -133.7(11) . . . . ?
C3B C17B C18B C19B 113.0(11) . . . . ?
Br1B C17B C18B C19B -8.9(11) . . . . ?
C30B C17B C18B C23B 50.2(6) . . . . ?
C3B C17B C18B C23B -63.0(5) . . . . ?
Br1B C17B C18B C23B 175.0(3) . . . . ?
C23B C18B C19B C20B -1.4(19) . . . . ?
C17B C18B C19B C20B -177.2(10) . . . . ?
C18B C19B C20B C21B 3(2) . . . . ?
C19B C20B C21B C22B -3(2) . . . . ?
C20B C21B C22B C23B 2(2) . . . . ?
C21B C22B C23B C18B -1.0(19) . . . . ?
C21B C22B C23B C24B 173.0(11) . . . . ?
C19B C18B C23B C22B 0.5(14) . . . . ?
C17B C18B C23B C22B 177.0(9) . . . . ?
C19B C18B C23B C24B -174.2(9) . . . . ?
C17B C18B C23B C24B 2.2(6) . . . . ?
C22B C23B C24B C25B 131.7(10) . . . . ?
C18B C23B C24B C25B -54.0(6) . . . . ?
C22B C23B C24B C2B -114.4(10) . . . . ?
C18B C23B C24B C2B 59.9(5) . . . . ?
C1B C2B C24B C25B -55.4(6) . . . . ?
C3B C2B C24B C25B 57.4(5) . . . . ?
S2B C2B C24B C25B -167.9(4) . . . . ?
C1B C2B C24B C23B -172.5(5) . . . . ?
C3B C2B C24B C23B -59.7(4) . . . . ?
S2B C2B C24B C23B 75.0(3) . . . . ?
C23B C24B C25B C26B -137.3(15) . . . . ?
C2B C24B C25B C26B 109.6(16) . . . . ?
C23B C24B C25B C30B 52.9(9) . . . . ?
C2B C24B C25B C30B -60.2(8) . . . . ?
C30B C25B C26B C27B -7(3) . . . . ?
C24B C25B C26B C27B -175.8(14) . . . . ?
C25B C26B C27B C28B 6(3) . . . . ?
C26B C27B C28B C29B -3(2) . . . . ?
C27B C28B C29B C30B -1.0(19) . . . . ?
C28B C29B C30B C25B 0.7(19) . . . . ?
C28B C29B C30B C17B 174.2(11) . . . . ?
C26B C25B C30B C29B 3.2(19) . . . . ?
C24B C25B C30B C29B 173.6(10) . . . . ?
C26B C25B C30B C17B -171.4(14) . . . . ?
C24B C25B C30B C17B -0.9(11) . . . . ?
C18B C17B C30B C29B 135.0(11) . . . . ?
C3B C17B C30B C29B -111.6(12) . . . . ?
Br1B C17B C30B C29B 9.7(13) . . . . ?
C18B C17B C30B C25B -51.1(9) . . . . ?
C3B C17B C30B C25B 62.3(8) . . . . ?
Br1B C17B C30B C25B -176.4(6) . . . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_16sk107_skv73_1d
_database_code_depnum_ccdc_archive 'CCDC 1539678'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-12 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         
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.5487(5)
_cell_length_b                   12.7694(5)
_cell_length_c                   13.1710(6)
_cell_angle_alpha                97.689(2)
_cell_angle_beta                 108.313(2)
_cell_angle_gamma                99.485(3)
_cell_volume                     1782.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3336
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    2.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26824
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8620
_reflns_number_gt                3863
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] 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         8620
_refine_ls_number_parameters     939
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.788
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5959(8) 0.9389(5) 0.6702(5) 0.0183(16) Uani 0.743(2) 1 d D . P A 1
C2A C 0.5886(4) 0.8838(3) 0.7654(3) 0.0129(10) Uani 0.743(2) 1 d D . P A 1
C3A C 0.6488(4) 0.7841(4) 0.7529(3) 0.0169(11) Uani 0.743(2) 1 d D . P A 1
C4A C 0.6852(6) 0.7915(5) 0.6511(5) 0.0186(14) Uani 0.743(2) 1 d D . P A 1
C5A C 0.6875(8) 0.9222(8) 0.5216(7) 0.0228(17) Uani 0.743(2) 1 d D . P A 1
H5A H 0.6477 0.9847 0.5050 0.027 Uiso 0.743(2) 1 calc R U P A 1
C6A C 0.8270(6) 0.9551(6) 0.5377(5) 0.0301(18) Uani 0.743(2) 1 d D . P A 1
H6A H 0.8797 0.9130 0.5829 0.036 Uiso 0.743(2) 1 calc R U P A 1
H6B H 0.8627 1.0339 0.5624 0.036 Uiso 0.743(2) 1 calc R U P A 1
C7A C 0.7897(8) 0.9144(7) 0.4129(5) 0.033(2) Uani 0.743(2) 1 d D . P A 1
H7A H 0.7774 0.9720 0.3698 0.039 Uiso 0.743(2) 1 calc R U P A 1
H7B H 0.8453 0.8707 0.3926 0.039 Uiso 0.743(2) 1 calc R U P A 1
C8A C 0.6669(7) 0.8461(8) 0.4146(7) 0.0307(18) Uani 0.743(2) 1 d D U P A 1
H8A H 0.5915 0.8490 0.3539 0.037 Uiso 0.743(2) 1 calc R U P A 1
H8B H 0.6704 0.7704 0.4220 0.037 Uiso 0.743(2) 1 calc R U P A 1
C9A C 0.4153(7) 0.5896(4) 0.8622(4) 0.0179(15) Uani 0.743(2) 1 d D . P A 1
C10A C 0.4540(4) 0.6669(3) 0.7971(4) 0.0150(10) Uani 0.743(2) 1 d . . P A 1
C11A C 0.4044(4) 0.7528(3) 0.8098(4) 0.0139(10) Uani 0.743(2) 1 d . . P A 1
C12A C 0.3324(6) 0.7385(5) 0.8869(4) 0.0226(15) Uani 0.743(2) 1 d D . P A 1
C13A C 0.3069(8) 0.5966(8) 0.9993(7) 0.0226(18) Uani 0.743(2) 1 d D . P A 1
H13A H 0.3319 0.5258 1.0063 0.027 Uiso 0.743(2) 1 calc R U P A 1
C14A C 0.1723(8) 0.5839(7) 0.9980(6) 0.0307(19) Uani 0.743(2) 1 d D . P A 1
H14A H 0.1214 0.5089 0.9699 0.037 Uiso 0.743(2) 1 calc R U P A 1
H14B H 0.1276 0.6364 0.9627 0.037 Uiso 0.743(2) 1 calc R U P A 1
C15A C 0.2276(9) 0.6157(9) 1.1237(6) 0.032(2) Uani 0.743(2) 1 d D . P A 1
H15A H 0.1877 0.6678 1.1556 0.038 Uiso 0.743(2) 1 calc R U P A 1
H15B H 0.2321 0.5531 1.1606 0.038 Uiso 0.743(2) 1 calc R U P A 1
C16A C 0.3525(9) 0.6682(10) 1.1136(6) 0.0284(19) Uani 0.743(2) 1 d D . P A 1
H16A H 0.3635 0.7468 1.1139 0.034 Uiso 0.743(2) 1 calc R U P A 1
H16B H 0.4270 0.6519 1.1657 0.034 Uiso 0.743(2) 1 calc R U P A 1
C17A C 0.7703(4) 0.7996(3) 0.8571(3) 0.0156(10) Uani 0.743(2) 1 d D . P A 1
C18A C 0.7258(4) 0.8099(4) 0.9535(4) 0.0159(12) Uani 0.743(2) 1 d . . P A 1
C19A C 0.7233(9) 0.7375(6) 1.0249(9) 0.0234(15) Uani 0.743(2) 1 d . . P A 1
H19A H 0.7559 0.6744 1.0174 0.028 Uiso 0.743(2) 1 calc R U P A 1
C20A C 0.6735(8) 0.7584(7) 1.1054(8) 0.0293(17) Uani 0.743(2) 1 d . . P A 1
H20A H 0.6712 0.7090 1.1529 0.035 Uiso 0.743(2) 1 calc R U P A 1
C21A C 0.6271(9) 0.8498(8) 1.1183(8) 0.0304(18) Uani 0.743(2) 1 d . . P A 1
H21A H 0.5955 0.8638 1.1760 0.036 Uiso 0.743(2) 1 calc R U P A 1
C22A C 0.6258(7) 0.9219(5) 1.0479(7) 0.0188(14) Uani 0.743(2) 1 d . . P A 1
H22A H 0.5924 0.9843 1.0564 0.023 Uiso 0.743(2) 1 calc R U P A 1
C23A C 0.6740(4) 0.9013(4) 0.9651(4) 0.0165(12) Uani 0.743(2) 1 d . . P A 1
C24A C 0.6701(4) 0.9650(3) 0.8760(3) 0.0172(10) Uani 0.743(2) 1 d D . P A 1
H24A H 0.6350 1.0305 0.8866 0.021 Uiso 0.743(2) 1 calc R U P A 1
C25A C 0.8005(5) 0.9942(4) 0.8710(5) 0.0204(14) Uani 0.743(2) 1 d . . P A 1
C26A C 0.8573(6) 1.0955(5) 0.8658(5) 0.0294(15) Uani 0.743(2) 1 d . . P A 1
H26A H 0.8189 1.1550 0.8733 0.035 Uiso 0.743(2) 1 calc R U P A 1
C27A C 0.9704(5) 1.1102(4) 0.8496(4) 0.0358(15) Uani 0.743(2) 1 d . . P A 1
H27A H 1.0108 1.1800 0.8459 0.043 Uiso 0.743(2) 1 calc R U P A 1
C28A C 1.0251(5) 1.0226(5) 0.8387(4) 0.0308(15) Uani 0.743(2) 1 d . . P A 1
H28A H 1.1028 1.0329 0.8268 0.037 Uiso 0.743(2) 1 calc R U P A 1
C29A C 0.9686(7) 0.9195(5) 0.8448(6) 0.0253(14) Uani 0.743(2) 1 d . . P A 1
H29A H 1.0072 0.8601 0.8378 0.030 Uiso 0.743(2) 1 calc R U P A 1
C30A C 0.8562(6) 0.9059(5) 0.8611(6) 0.0203(14) Uani 0.743(2) 1 d . . P A 1
N1A N 0.6546(10) 0.8817(8) 0.6128(5) 0.0175(15) Uani 0.743(2) 1 d . . P A 1
N2A N 0.3465(11) 0.6381(8) 0.9136(7) 0.0196(18) Uani 0.743(2) 1 d . . P A 1
O1A O 0.5600(10) 1.0203(6) 0.6542(7) 0.0243(15) Uani 0.743(2) 1 d D . P A 1
O2A O 0.7345(6) 0.7287(5) 0.6131(5) 0.0223(13) Uani 0.743(2) 1 d D . P A 1
O3A O 0.4415(11) 0.5030(6) 0.8698(9) 0.0241(16) Uani 0.743(2) 1 d D . P A 1
O4A O 0.2817(7) 0.8021(6) 0.9218(5) 0.0316(17) Uani 0.743(2) 1 d D . P A 1
S1A S 0.5502(3) 0.6481(2) 0.7228(3) 0.0217(6) Uani 0.743(2) 1 d . . P A 1
S2A S 0.4231(3) 0.8662(3) 0.7539(3) 0.0186(5) Uani 0.743(2) 1 d . . P A 1
Br1A Br 0.85449(8) 0.68059(6) 0.85228(7) 0.0275(2) Uani 0.743(2) 1 d . . P A 1
C31A C 0.1430(4) 0.6607(3) 0.5810(4) 0.0190(11) Uani 0.743(2) 1 d D . P A 1
C32A C 0.2266(3) 0.6582(3) 0.5233(4) 0.0210(12) Uani 0.743(2) 1 d DG . P A 1
C33A C 0.2596(5) 0.7434(4) 0.4751(5) 0.0314(17) Uani 0.743(2) 1 d DG . P A 1
H33A H 0.2286 0.8073 0.4837 0.038 Uiso 0.743(2) 1 calc R U P A 1
C34A C 0.3379(7) 0.7352(6) 0.4144(5) 0.038(2) Uani 0.743(2) 1 d DG . P A 1
H34A H 0.3604 0.7934 0.3815 0.046 Uiso 0.743(2) 1 calc R U P A 1
C35A C 0.3832(7) 0.6418(7) 0.4019(5) 0.045(2) Uani 0.743(2) 1 d DG . P A 1
H35A H 0.4368 0.6362 0.3604 0.054 Uiso 0.743(2) 1 calc R U P A 1
C36A C 0.3502(5) 0.5566(5) 0.4501(5) 0.0320(17) Uani 0.743(2) 1 d DG . P A 1
H36A H 0.3812 0.4927 0.4415 0.038 Uiso 0.743(2) 1 calc R U P A 1
C37A C 0.2719(3) 0.5648(3) 0.5108(4) 0.0219(12) Uani 0.743(2) 1 d DG . P A 1
C38A C 0.2429(4) 0.4794(3) 0.5611(4) 0.0238(11) Uani 0.743(2) 1 d D . P A 1
H38A H 0.2790 0.4181 0.5551 0.029 Uiso 0.743(2) 1 calc R U P A 1
C39A C 0.1616(4) 0.4830(5) 0.6200(5) 0.0208(13) Uani 0.743(2) 1 d D . P A 1
C40A C 0.1294(6) 0.3954(5) 0.6705(6) 0.0317(17) Uani 0.743(2) 1 d D . P A 1
H40A H 0.1681 0.3355 0.6679 0.038 Uiso 0.743(2) 1 calc R U P A 1
C41A C 0.0460(6) 0.3967(5) 0.7212(4) 0.0411(17) Uani 0.743(2) 1 d D . P A 1
H41A H 0.0255 0.3373 0.7536 0.049 Uiso 0.743(2) 1 calc R U P A 1
C42A C -0.0116(5) 0.4845(5) 0.7273(4) 0.0374(16) Uani 0.743(2) 1 d D . P A 1
H42A H -0.0724 0.4831 0.7622 0.045 Uiso 0.743(2) 1 calc R U P A 1
C43A C 0.0179(6) 0.5716(5) 0.6843(6) 0.0300(17) Uani 0.743(2) 1 d D . P A 1
H43A H -0.0212 0.6308 0.6902 0.036 Uiso 0.743(2) 1 calc R U P A 1
C44A C 0.1075(5) 0.5749(5) 0.6300(5) 0.0211(13) Uani 0.743(2) 1 d D . P A 1
Br2A Br 0.07596(10) 0.78564(6) 0.59804(9) 0.0382(2) Uani 0.743(2) 1 d D . P A 1
C1B C 0.585(3) 0.9135(19) 0.644(2) 0.043(3) Uani 0.257(2) 1 d D U P A 2
C2B C 0.5440(16) 0.8320(13) 0.7079(15) 0.043(2) Uani 0.257(2) 1 d . U P A 2
C3B C 0.6001(17) 0.7509(15) 0.7005(15) 0.041(2) Uani 0.257(2) 1 d . U P A 2
C4B C 0.672(3) 0.764(2) 0.622(2) 0.042(3) Uani 0.257(2) 1 d D U P A 2
C5B C 0.694(3) 0.903(3) 0.512(3) 0.041(4) Uani 0.257(2) 1 d D U P A 2
H5B H 0.6649 0.9716 0.5012 0.049 Uiso 0.257(2) 1 calc R U P A 2
C6B C 0.828(2) 0.924(2) 0.5110(19) 0.043(4) Uani 0.257(2) 1 d D U P A 2
H6C H 0.8799 0.8776 0.5496 0.052 Uiso 0.257(2) 1 calc R U P A 2
H6D H 0.8719 1.0015 0.5343 0.052 Uiso 0.257(2) 1 calc R U P A 2
C7B C 0.771(3) 0.885(2) 0.386(2) 0.045(5) Uani 0.257(2) 1 d D U P A 2
H7C H 0.7635 0.9438 0.3442 0.054 Uiso 0.257(2) 1 calc R U P A 2
H7D H 0.8132 0.8321 0.3566 0.054 Uiso 0.257(2) 1 calc R U P A 2
C8B C 0.648(2) 0.831(3) 0.399(3) 0.045(5) Uani 0.257(2) 1 d D U P A 2
H8C H 0.5723 0.8466 0.3473 0.054 Uiso 0.257(2) 1 calc R U P A 2
H8D H 0.6385 0.7529 0.3989 0.054 Uiso 0.257(2) 1 calc R U P A 2
C9B C 0.402(3) 0.5614(16) 0.8367(16) 0.036(3) Uani 0.257(2) 1 d D U P A 2
C10B C 0.4097(14) 0.6172(12) 0.7421(11) 0.0387(18) Uani 0.257(2) 1 d D U P A 2
C11B C 0.3492(13) 0.7154(13) 0.7498(12) 0.0415(18) Uani 0.257(2) 1 d D U P A 2
C12B C 0.317(2) 0.715(2) 0.8544(16) 0.041(3) Uani 0.257(2) 1 d D U P A 2
C13B C 0.309(3) 0.578(3) 0.981(3) 0.038(4) Uani 0.257(2) 1 d D U P A 2
H13B H 0.3465 0.5140 0.9942 0.046 Uiso 0.257(2) 1 calc R U P A 2
C14B C 0.171(2) 0.552(2) 0.9686(18) 0.039(4) Uani 0.257(2) 1 d D U P A 2
H14C H 0.1312 0.4736 0.9461 0.046 Uiso 0.257(2) 1 calc R U P A 2
H14D H 0.1196 0.5947 0.9230 0.046 Uiso 0.257(2) 1 calc R U P A 2
C15B C 0.212(3) 0.596(3) 1.0924(19) 0.040(5) Uani 0.257(2) 1 d D U P A 2
H15C H 0.1606 0.6443 1.1127 0.048 Uiso 0.257(2) 1 calc R U P A 2
H15D H 0.2202 0.5390 1.1369 0.048 Uiso 0.257(2) 1 calc R U P A 2
C16B C 0.337(3) 0.656(3) 1.089(2) 0.041(5) Uani 0.257(2) 1 d D U P A 2
H16C H 0.3397 0.7329 1.0821 0.049 Uiso 0.257(2) 1 calc R U P A 2
H16D H 0.4113 0.6495 1.1486 0.049 Uiso 0.257(2) 1 calc R U P A 2
C31B C 0.2279(13) 0.6988(12) 0.6455(12) 0.0456(18) Uani 0.257(2) 1 d D U P A 2
C32B C 0.2765(13) 0.6872(13) 0.5464(13) 0.044(2) Uani 0.257(2) 1 d G U P A 2
C33B C 0.2818(19) 0.7568(13) 0.4745(18) 0.043(3) Uani 0.257(2) 1 d G U P A 2
H33B H 0.2485 0.8198 0.4791 0.051 Uiso 0.257(2) 1 calc R U P A 2
C34B C 0.336(2) 0.7342(18) 0.3959(18) 0.046(4) Uani 0.257(2) 1 d G U P A 2
H34B H 0.3396 0.7818 0.3468 0.055 Uiso 0.257(2) 1 calc R U P A 2
C35B C 0.385(2) 0.6421(19) 0.3891(17) 0.043(4) Uani 0.257(2) 1 d G U P A 2
H35B H 0.4217 0.6266 0.3354 0.051 Uiso 0.257(2) 1 calc R U P A 2
C36B C 0.3794(16) 0.5725(14) 0.4610(16) 0.039(3) Uani 0.257(2) 1 d G U P A 2
H36B H 0.4127 0.5095 0.4564 0.046 Uiso 0.257(2) 1 calc R U P A 2
C37B C 0.3253(12) 0.5951(12) 0.5396(13) 0.040(2) Uani 0.257(2) 1 d G U P A 2
C38B C 0.3260(13) 0.5359(11) 0.6317(11) 0.040(2) Uani 0.257(2) 1 d D U P A 2
H38B H 0.3628 0.4711 0.6233 0.047 Uiso 0.257(2) 1 calc R U P A 2
C39B C 0.1977(13) 0.5016(18) 0.6338(18) 0.042(3) Uani 0.257(2) 1 d G U P A 2
C40B C 0.1399(16) 0.4015(15) 0.6449(15) 0.044(3) Uani 0.257(2) 1 d G U P A 2
H40B H 0.1775 0.3411 0.6394 0.053 Uiso 0.257(2) 1 calc R U P A 2
C41B C 0.0273(16) 0.3897(12) 0.6641(12) 0.046(3) Uani 0.257(2) 1 d G U P A 2
H41B H -0.0122 0.3213 0.6718 0.055 Uiso 0.257(2) 1 calc R U P A 2
C42B C -0.0276(13) 0.4780(15) 0.6722(12) 0.047(3) Uani 0.257(2) 1 d G U P A 2
H42B H -0.1046 0.4700 0.6854 0.056 Uiso 0.257(2) 1 calc R U P A 2
C43B C 0.0301(18) 0.5782(13) 0.6611(17) 0.045(3) Uani 0.257(2) 1 d G U P A 2
H43B H -0.0074 0.6386 0.6666 0.054 Uiso 0.257(2) 1 calc R U P A 2
C44B C 0.1428(18) 0.5900(14) 0.6419(19) 0.046(3) Uani 0.257(2) 1 d G U P A 2
N1B N 0.650(4) 0.868(3) 0.589(2) 0.042(3) Uani 0.257(2) 1 d . U P A 2
N2B N 0.335(4) 0.618(3) 0.893(3) 0.037(3) Uani 0.257(2) 1 d . U P A 2
O1B O 0.557(3) 0.999(2) 0.632(2) 0.043(4) Uani 0.257(2) 1 d D U P A 2
O2B O 0.719(2) 0.7014(18) 0.5808(17) 0.048(4) Uani 0.257(2) 1 d D U P A 2
O3B O 0.442(4) 0.482(2) 0.853(3) 0.038(4) Uani 0.257(2) 1 d D U P A 2
O4B O 0.262(2) 0.7733(19) 0.8902(19) 0.039(4) Uani 0.257(2) 1 d D U P A 2
S1B S 0.5727(11) 0.6342(9) 0.7459(10) 0.043(2) Uani 0.257(2) 1 d . U P A 2
S2B S 0.4456(11) 0.8523(10) 0.7753(10) 0.047(2) Uani 0.257(2) 1 d . U P A 2
Br2B Br 0.1421(3) 0.8172(2) 0.6488(3) 0.0579(8) Uani 0.257(2) 1 d . U P A 2
C17B C 0.8518(14) 0.8324(8) 0.9199(13) 0.053(2) Uani 0.257(2) 1 d D U P A 2
C18B C 0.7694(17) 0.8381(10) 0.9784(16) 0.052(3) Uani 0.257(2) 1 d D U P A 2
C19B C 0.733(4) 0.7542(17) 1.027(3) 0.052(4) Uani 0.257(2) 1 d D U P A 2
H19B H 0.7601 0.6883 1.0165 0.062 Uiso 0.257(2) 1 calc R U P A 2
C20B C 0.659(3) 0.766(2) 1.090(3) 0.052(5) Uani 0.257(2) 1 d D U P A 2
H20B H 0.6365 0.7096 1.1253 0.062 Uiso 0.257(2) 1 calc R U P A 2
C21B C 0.617(4) 0.861(2) 1.103(3) 0.050(5) Uani 0.257(2) 1 d D U P A 2
H21B H 0.5666 0.8704 1.1472 0.060 Uiso 0.257(2) 1 calc R U P A 2
C22B C 0.648(3) 0.9434(16) 1.050(3) 0.051(4) Uani 0.257(2) 1 d D U P A 2
H22B H 0.6148 1.0066 1.0552 0.061 Uiso 0.257(2) 1 calc R U P A 2
C23B C 0.7270(16) 0.9333(9) 0.9910(14) 0.051(3) Uani 0.257(2) 1 d D U P A 2
C24B C 0.7582(14) 1.0177(9) 0.9402(13) 0.052(3) Uani 0.257(2) 1 d D U P A 2
H24B H 0.7284 1.0820 0.9500 0.062 Uiso 0.257(2) 1 calc R U P A 2
C25B C 0.833(2) 1.0085(13) 0.875(2) 0.051(3) Uani 0.257(2) 1 d D U P A 2
C26B C 0.874(2) 1.0982(13) 0.831(2) 0.051(3) Uani 0.257(2) 1 d D U P A 2
H26B H 0.8389 1.1600 0.8351 0.061 Uiso 0.257(2) 1 calc R U P A 2
C27B C 0.9617(16) 1.0970(11) 0.7851(15) 0.055(4) Uani 0.257(2) 1 d D U P A 2
H27B H 0.9865 1.1572 0.7555 0.065 Uiso 0.257(2) 1 calc R U P A 2
C28B C 1.0171(16) 1.0078(11) 0.7799(15) 0.055(4) Uani 0.257(2) 1 d D U P A 2
H28B H 1.0787 1.0078 0.7461 0.066 Uiso 0.257(2) 1 calc R U P A 2
C29B C 0.984(3) 0.9213(17) 0.822(3) 0.054(4) Uani 0.257(2) 1 d D U P A 2
H29B H 1.0256 0.8631 0.8211 0.065 Uiso 0.257(2) 1 calc R U P A 2
C30B C 0.887(2) 0.9165(13) 0.869(2) 0.052(3) Uani 0.257(2) 1 d D U P A 2
Br1B Br 0.9235(4) 0.7094(2) 0.9098(3) 0.0719(10) Uani 0.257(2) 1 d D 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
C1A O1A 1.201(3) . ?
C1A N1A 1.379(10) . ?
C1A C2A 1.535(6) . ?
C2A C3A 1.561(6) . ?
C2A C24A 1.581(4) . ?
C2A S2A 1.842(5) . ?
C3A C4A 1.536(6) . ?
C3A C17A 1.586(4) . ?
C3A S1A 1.830(5) . ?
C4A O2A 1.200(3) . ?
C4A N1A 1.373(12) . ?
C5A N1A 1.497(12) . ?
C5A C8A 1.528(5) . ?
C5A C6A 1.535(5) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.552(6) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.547(5) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.203(3) . ?
C9A N2A 1.365(13) . ?
C9A C10A 1.494(6) . ?
C10A C11A 1.333(6) . ?
C10A S1A 1.719(6) . ?
C11A C12A 1.513(7) . ?
C11A S2A 1.722(5) . ?
C12A O4A 1.200(3) . ?
C12A N2A 1.395(12) . ?
C13A N2A 1.473(13) . ?
C13A C14A 1.531(5) . ?
C13A C16A 1.535(5) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.544(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.541(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.510(6) . ?
C17A C30A 1.528(6) . ?
C17A Br1A 1.939(4) . ?
C18A C23A 1.407(6) . ?
C18A C19A 1.408(7) . ?
C19A C20A 1.372(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.374(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.509(6) . ?
C24A C25A 1.514(6) . ?
C24A H24A 1.0000 . ?
C25A C26A 1.372(6) . ?
C25A C30A 1.398(6) . ?
C26A C27A 1.376(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.385(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.393(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.368(6) . ?
C29A H29A 0.9500 . ?
C31A C32A 1.405(5) . ?
C31A C44A 1.411(7) . ?
C31A Br2A 1.902(4) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.398(5) . ?
C38A C39A 1.396(7) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.427(6) . ?
C39A C40A 1.432(6) . ?
C40A C41A 1.334(7) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.401(7) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.356(6) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.429(6) . ?
C43A H43A 0.9500 . ?
C1B O1B 1.201(3) . ?
C1B N1B 1.34(4) . ?
C1B C2B 1.53(3) . ?
C2B C3B 1.32(2) . ?
C2B S2B 1.68(2) . ?
C3B C4B 1.52(3) . ?
C3B S1B 1.70(2) . ?
C4B O2B 1.201(3) . ?
C4B N1B 1.49(4) . ?
C5B N1B 1.36(4) . ?
C5B C8B 1.526(6) . ?
C5B C6B 1.534(6) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.550(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.545(6) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.201(3) . ?
C9B N2B 1.44(4) . ?
C9B C10B 1.536(6) . ?
C10B C11B 1.54(2) . ?
C10B C38B 1.584(5) . ?
C10B S1B 1.843(19) . ?
C11B C12B 1.535(6) . ?
C11B C31B 1.584(5) . ?
C11B S2B 1.84(2) . ?
C12B O4B 1.201(3) . ?
C12B N2B 1.42(4) . ?
C13B N2B 1.42(5) . ?
C13B C14B 1.530(6) . ?
C13B C16B 1.533(7) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.543(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.540(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C31B C44B 1.549(19) . ?
C31B C32B 1.57(2) . ?
C31B Br2B 1.943(15) . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.511(18) . ?
C38B C39B 1.484(18) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C17B C18B 1.405(7) . ?
C17B C30B 1.412(8) . ?
C17B Br1B 1.902(6) . ?
C18B C19B 1.389(5) . ?
C18B C23B 1.392(4) . ?
C19B C20B 1.391(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.390(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.389(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.389(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.398(7) . ?
C24B C25B 1.397(8) . ?
C24B H24B 0.9500 . ?
C25B C30B 1.428(7) . ?
C25B C26B 1.433(8) . ?
C26B C27B 1.333(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.400(8) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.356(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.429(8) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 127.8(7) . . ?
O1A C1A C2A 124.0(7) . . ?
N1A C1A C2A 108.1(5) . . ?
C1A C2A C3A 104.9(3) . . ?
C1A C2A C24A 108.6(4) . . ?
C3A C2A C24A 109.5(3) . . ?
C1A C2A S2A 103.9(4) . . ?
C3A C2A S2A 121.2(3) . . ?
C24A C2A S2A 108.1(3) . . ?
C4A C3A C2A 103.4(3) . . ?
C4A C3A C17A 110.2(4) . . ?
C2A C3A C17A 108.4(3) . . ?
C4A C3A S1A 104.6(4) . . ?
C2A C3A S1A 118.5(3) . . ?
C17A C3A S1A 111.2(3) . . ?
O2A C4A N1A 126.0(6) . . ?
O2A C4A C3A 124.7(6) . . ?
N1A C4A C3A 109.2(4) . . ?
N1A C5A C8A 121.6(7) . . ?
N1A C5A C6A 117.1(8) . . ?
C8A C5A C6A 89.5(3) . . ?
N1A C5A H5A 109.0 . . ?
C8A C5A H5A 109.0 . . ?
C6A C5A H5A 109.0 . . ?
C5A C6A C7A 87.0(3) . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6B 114.1 . . ?
C7A C6A H6B 114.1 . . ?
H6A C6A H6B 111.3 . . ?
C8A C7A C6A 88.2(3) . . ?
C8A C7A H7A 114.0 . . ?
C6A C7A H7A 114.0 . . ?
C8A C7A H7B 114.0 . . ?
C6A C7A H7B 114.0 . . ?
H7A C7A H7B 111.2 . . ?
C5A C8A C7A 87.5(3) . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
O3A C9A N2A 126.7(8) . . ?
O3A C9A C10A 127.1(7) . . ?
N2A C9A C10A 106.2(6) . . ?
C11A C10A C9A 108.2(4) . . ?
C11A C10A S1A 126.8(3) . . ?
C9A C10A S1A 125.0(4) . . ?
C10A C11A C12A 109.1(4) . . ?
C10A C11A S2A 126.7(4) . . ?
C12A C11A S2A 124.1(4) . . ?
O4A C12A N2A 128.4(7) . . ?
O4A C12A C11A 127.6(6) . . ?
N2A C12A C11A 103.9(6) . . ?
N2A C13A C14A 122.2(8) . . ?
N2A C13A C16A 118.7(6) . . ?
C14A C13A C16A 89.3(4) . . ?
N2A C13A H13A 108.3 . . ?
C14A C13A H13A 108.3 . . ?
C16A C13A H13A 108.3 . . ?
C13A C14A C15A 87.2(3) . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C16A C15A C14A 88.6(3) . . ?
C16A C15A H15A 113.9 . . ?
C14A C15A H15A 113.9 . . ?
C16A C15A H15B 113.9 . . ?
C14A C15A H15B 113.9 . . ?
H15A C15A H15B 111.1 . . ?
C13A C16A C15A 87.1(3) . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C18A C17A C30A 110.0(4) . . ?
C18A C17A C3A 105.5(3) . . ?
C30A C17A C3A 106.4(4) . . ?
C18A C17A Br1A 111.5(3) . . ?
C30A C17A Br1A 110.6(3) . . ?
C3A C17A Br1A 112.7(3) . . ?
C23A C18A C19A 118.8(4) . . ?
C23A C18A C17A 113.0(4) . . ?
C19A C18A C17A 128.1(4) . . ?
C20A C19A C18A 119.6(5) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C19A C20A C21A 121.1(5) . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A H20A 119.5 . . ?
C20A C21A C22A 120.8(5) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C23A C22A C21A 119.0(5) . . ?
C23A C22A H22A 120.5 . . ?
C21A C22A H22A 120.5 . . ?
C22A C23A C18A 120.7(4) . . ?
C22A C23A C24A 126.1(4) . . ?
C18A C23A C24A 113.1(4) . . ?
C23A C24A C25A 108.7(4) . . ?
C23A C24A C2A 106.0(3) . . ?
C25A C24A C2A 106.0(4) . . ?
C23A C24A H24A 111.9 . . ?
C25A C24A H24A 111.9 . . ?
C2A C24A H24A 111.9 . . ?
C26A C25A C30A 121.0(5) . . ?
C26A C25A C24A 124.5(4) . . ?
C30A C25A C24A 114.2(4) . . ?
C25A C26A C27A 119.4(5) . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A H26A 120.3 . . ?
C26A C27A C28A 119.6(5) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A C29A 121.4(5) . . ?
C27A C28A H28A 119.3 . . ?
C29A C28A H28A 119.3 . . ?
C30A C29A C28A 118.5(5) . . ?
C30A C29A H29A 120.7 . . ?
C28A C29A H29A 120.7 . . ?
C29A C30A C25A 120.0(5) . . ?
C29A C30A C17A 127.7(5) . . ?
C25A C30A C17A 111.9(4) . . ?
C4A N1A C1A 114.3(7) . . ?
C4A N1A C5A 124.8(7) . . ?
C1A N1A C5A 120.8(8) . . ?
C9A N2A C12A 112.6(8) . . ?
C9A N2A C13A 123.5(9) . . ?
C12A N2A C13A 123.4(9) . . ?
C10A S1A C3A 101.7(3) . . ?
C11A S2A C2A 100.6(2) . . ?
C32A C31A C44A 123.1(4) . . ?
C32A C31A Br2A 119.5(3) . . ?
C44A C31A Br2A 117.4(3) . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A C31A 122.1(3) . . ?
C37A C32A C31A 117.9(3) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A C38A 119.0(3) . . ?
C32A C37A C38A 121.0(3) . . ?
C39A C38A C37A 120.7(4) . . ?
C39A C38A H38A 119.6 . . ?
C37A C38A H38A 119.6 . . ?
C38A C39A C44A 120.1(4) . . ?
C38A C39A C40A 121.4(5) . . ?
C44A C39A C40A 118.5(4) . . ?
C41A C40A C39A 121.1(5) . . ?
C41A C40A H40A 119.5 . . ?
C39A C40A H40A 119.5 . . ?
C40A C41A C42A 120.7(5) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A H41A 119.6 . . ?
C43A C42A C41A 121.0(5) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C42A C43A C44A 120.6(5) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C31A C44A C39A 117.1(4) . . ?
C31A C44A C43A 124.9(5) . . ?
C39A C44A C43A 118.0(4) . . ?
O1B C1B N1B 122(3) . . ?
O1B C1B C2B 130(3) . . ?
N1B C1B C2B 108(2) . . ?
C3B C2B C1B 108.5(18) . . ?
C3B C2B S2B 129.3(15) . . ?
C1B C2B S2B 122.1(16) . . ?
C2B C3B C4B 109.8(17) . . ?
C2B C3B S1B 126.1(16) . . ?
C4B C3B S1B 122.6(16) . . ?
O2B C4B N1B 125(3) . . ?
O2B C4B C3B 131(3) . . ?
N1B C4B C3B 103.1(19) . . ?
N1B C5B C8B 118(3) . . ?
N1B C5B C6B 129(3) . . ?
C8B C5B C6B 90.2(6) . . ?
N1B C5B H5B 105.4 . . ?
C8B C5B H5B 105.4 . . ?
C6B C5B H5B 105.4 . . ?
C5B C6B C7B 87.5(5) . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6D 114.1 . . ?
C7B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C8B C7B C6B 88.9(5) . . ?
C8B C7B H7C 113.8 . . ?
C6B C7B H7C 115 . . ?
C8B C7B H7D 113.8 . . ?
C6B C7B H7D 113.8 . . ?
H7C C7B H7D 110 . . ?
C5B C8B C7B 87.9(5) . . ?
C5B C8B H8C 114.0 . . ?
C7B C8B H8C 114.0 . . ?
C5B C8B H8D 114.0 . . ?
C7B C8B H8D 114.0 . . ?
H8C C8B H8D 111.2 . . ?
O3B C9B N2B 129(3) . . ?
O3B C9B C10B 123(3) . . ?
N2B C9B C10B 108(2) . . ?
C9B C10B C11B 107.0(13) . . ?
C9B C10B C38B 107.7(14) . . ?
C11B C10B C38B 107.3(12) . . ?
C9B C10B S1B 106.5(15) . . ?
C11B C10B S1B 121.0(11) . . ?
C38B C10B S1B 106.7(11) . . ?
C12B C11B C10B 103.5(13) . . ?
C12B C11B C31B 111.8(15) . . ?
C10B C11B C31B 109.5(12) . . ?
C12B C11B S2B 102.6(15) . . ?
C10B C11B S2B 119.2(11) . . ?
C31B C11B S2B 109.9(11) . . ?
O4B C12B N2B 121(3) . . ?
O4B C12B C11B 127(2) . . ?
N2B C12B C11B 110(2) . . ?
N2B C13B C14B 115(3) . . ?
N2B C13B C16B 120(3) . . ?
C14B C13B C16B 89.6(6) . . ?
N2B C13B H13B 110.3 . . ?
C14B C13B H13B 110.3 . . ?
C16B C13B H13B 110.3 . . ?
C13B C14B C15B 87.4(5) . . ?
C13B C14B H14C 114.1 . . ?
C15B C14B H14C 114.1 . . ?
C13B C14B H14D 114.1 . . ?
C15B C14B H14D 114.1 . . ?
H14C C14B H14D 111.3 . . ?
C16B C15B C14B 88.9(5) . . ?
C16B C15B H15C 113.8 . . ?
C14B C15B H15C 113.8 . . ?
C16B C15B H15D 113.8 . . ?
C14B C15B H15D 113.8 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.4(6) . . ?
C13B C16B H16C 114.1 . . ?
C15B C16B H16C 114.1 . . ?
C13B C16B H16D 114.1 . . ?
C15B C16B H16D 114.1 . . ?
H16C C16B H16D 111.3 . . ?
C44B C31B C32B 109.6(14) . . ?
C44B C31B C11B 106.1(13) . . ?
C32B C31B C11B 104.5(12) . . ?
C44B C31B Br2B 111.3(12) . . ?
C32B C31B Br2B 112.0(10) . . ?
C11B C31B Br2B 112.8(11) . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31B 129.3(12) . . ?
C37B C32B C31B 110.6(12) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B C38B 126.5(12) . . ?
C32B C37B C38B 113.1(12) . . ?
C39B C38B C37B 111.1(13) . . ?
C39B C38B C10B 109.2(14) . . ?
C37B C38B C10B 107.3(11) . . ?
C39B C38B H38B 109.7 . . ?
C37B C38B H38B 109.7 . . ?
C10B C38B H38B 109.7 . . ?
C40B C39B C44B 120.0 . . ?
C40B C39B C38B 128.3(15) . . ?
C44B C39B C38B 110.9(15) . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C43B C44B C31B 125.8(15) . . ?
C39B C44B C31B 113.6(15) . . ?
C1B N1B C5B 130(4) . . ?
C1B N1B C4B 110(3) . . ?
C5B N1B C4B 120(3) . . ?
C13B N2B C12B 131(3) . . ?
C13B N2B C9B 118(3) . . ?
C12B N2B C9B 110(3) . . ?
C3B S1B C10B 104.3(9) . . ?
C2B S2B C11B 102.0(10) . . ?
C18B C17B C30B 122.7(6) . . ?
C18B C17B Br1B 120.1(5) . . ?
C30B C17B Br1B 117.2(5) . . ?
C19B C18B C23B 119.7(5) . . ?
C19B C18B C17B 122.2(7) . . ?
C23B C18B C17B 118.1(6) . . ?
C18B C19B C20B 120.3(6) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C21B C20B C19B 119.9(6) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C22B C21B C20B 119.8(7) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B C23B 120.2(6) . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B C18B 120.0(5) . . ?
C22B C23B C24B 119.0(7) . . ?
C18B C23B C24B 120.9(6) . . ?
C25B C24B C23B 120.8(7) . . ?
C25B C24B H24B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
C24B C25B C30B 119.8(7) . . ?
C24B C25B C26B 121.0(8) . . ?
C30B C25B C26B 118.2(7) . . ?
C27B C26B C25B 121.6(8) . . ?
C27B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C26B C27B C28B 120.5(7) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C29B C28B C27B 120.9(7) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 120.9(8) . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B H29B 119.5 . . ?
C17B C30B C25B 117.3(6) . . ?
C17B C30B C29B 124.5(8) . . ?
C25B C30B C29B 117.8(7) . . ?

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
O1A C1A C2A C3A -178.7(8) . . . . ?
N1A C1A C2A C3A -1.4(7) . . . . ?
O1A C1A C2A C24A -61.7(9) . . . . ?
N1A C1A C2A C24A 115.5(6) . . . . ?
O1A C1A C2A S2A 53.2(9) . . . . ?
N1A C1A C2A S2A -129.6(6) . . . . ?
C1A C2A C3A C4A 0.0(5) . . . . ?
C24A C2A C3A C4A -116.3(4) . . . . ?
S2A C2A C3A C4A 116.8(4) . . . . ?
C1A C2A C3A C17A 116.9(4) . . . . ?
C24A C2A C3A C17A 0.6(4) . . . . ?
S2A C2A C3A C17A -126.3(3) . . . . ?
C1A C2A C3A S1A -115.1(4) . . . . ?
C24A C2A C3A S1A 128.6(3) . . . . ?
S2A C2A C3A S1A 1.7(4) . . . . ?
C2A C3A C4A O2A -179.7(5) . . . . ?
C17A C3A C4A O2A 64.6(7) . . . . ?
S1A C3A C4A O2A -55.0(6) . . . . ?
C2A C3A C4A N1A 1.4(6) . . . . ?
C17A C3A C4A N1A -114.2(6) . . . . ?
S1A C3A C4A N1A 126.1(6) . . . . ?
N1A C5A C6A C7A 146.8(8) . . . . ?
C8A C5A C6A C7A 21.0(5) . . . . ?
C5A C6A C7A C8A -20.8(5) . . . . ?
N1A C5A C8A C7A -143.1(9) . . . . ?
C6A C5A C8A C7A -21.1(5) . . . . ?
C6A C7A C8A C5A 20.9(5) . . . . ?
O3A C9A C10A C11A 179.4(8) . . . . ?
N2A C9A C10A C11A -2.0(6) . . . . ?
O3A C9A C10A S1A -2.5(10) . . . . ?
N2A C9A C10A S1A 176.1(5) . . . . ?
C9A C10A C11A C12A 1.5(5) . . . . ?
S1A C10A C11A C12A -176.6(4) . . . . ?
C9A C10A C11A S2A 178.7(4) . . . . ?
S1A C10A C11A S2A 0.6(7) . . . . ?
C10A C11A C12A O4A 175.5(6) . . . . ?
S2A C11A C12A O4A -1.8(9) . . . . ?
C10A C11A C12A N2A -0.5(6) . . . . ?
S2A C11A C12A N2A -177.8(5) . . . . ?
N2A C13A C14A C15A -145.0(8) . . . . ?
C16A C13A C14A C15A -20.9(5) . . . . ?
C13A C14A C15A C16A 20.9(5) . . . . ?
N2A C13A C16A C15A 148.0(10) . . . . ?
C14A C13A C16A C15A 21.0(5) . . . . ?
C14A C15A C16A C13A -20.8(5) . . . . ?
C4A C3A C17A C18A 170.6(4) . . . . ?
C2A C3A C17A C18A 58.1(4) . . . . ?
S1A C3A C17A C18A -73.9(4) . . . . ?
C4A C3A C17A C30A 53.8(5) . . . . ?
C2A C3A C17A C30A -58.7(4) . . . . ?
S1A C3A C17A C30A 169.3(3) . . . . ?
C4A C3A C17A Br1A -67.6(4) . . . . ?
C2A C3A C17A Br1A 179.9(3) . . . . ?
S1A C3A C17A Br1A 47.9(4) . . . . ?
C30A C17A C18A C23A 51.6(5) . . . . ?
C3A C17A C18A C23A -62.7(4) . . . . ?
Br1A C17A C18A C23A 174.7(3) . . . . ?
C30A C17A C18A C19A -132.8(7) . . . . ?
C3A C17A C18A C19A 112.9(7) . . . . ?
Br1A C17A C18A C19A -9.7(8) . . . . ?
C23A C18A C19A C20A -1.5(13) . . . . ?
C17A C18A C19A C20A -176.9(8) . . . . ?
C18A C19A C20A C21A -0.7(16) . . . . ?
C19A C20A C21A C22A 2.0(16) . . . . ?
C20A C21A C22A C23A -1.0(14) . . . . ?
C21A C22A C23A C18A -1.2(11) . . . . ?
C21A C22A C23A C24A 174.4(7) . . . . ?
C19A C18A C23A C22A 2.5(8) . . . . ?
C17A C18A C23A C22A 178.5(5) . . . . ?
C19A C18A C23A C24A -173.7(6) . . . . ?
C17A C18A C23A C24A 2.4(5) . . . . ?
C22A C23A C24A C25A 129.6(6) . . . . ?
C18A C23A C24A C25A -54.5(5) . . . . ?
C22A C23A C24A C2A -116.8(6) . . . . ?
C18A C23A C24A C2A 59.1(4) . . . . ?
C1A C2A C24A C23A -172.3(4) . . . . ?
C3A C2A C24A C23A -58.3(4) . . . . ?
S2A C2A C24A C23A 75.7(3) . . . . ?
C1A C2A C24A C25A -56.8(5) . . . . ?
C3A C2A C24A C25A 57.1(4) . . . . ?
S2A C2A C24A C25A -168.9(3) . . . . ?
C23A C24A C25A C26A -133.0(6) . . . . ?
C2A C24A C25A C26A 113.5(6) . . . . ?
C23A C24A C25A C30A 53.1(6) . . . . ?
C2A C24A C25A C30A -60.4(6) . . . . ?
C30A C25A C26A C27A 0.5(10) . . . . ?
C24A C25A C26A C27A -173.0(5) . . . . ?
C25A C26A C27A C28A 0.1(9) . . . . ?
C26A C27A C28A C29A -0.6(8) . . . . ?
C27A C28A C29A C30A 0.5(10) . . . . ?
C28A C29A C30A C25A 0.2(11) . . . . ?
C28A C29A C30A C17A 172.2(6) . . . . ?
C26A C25A C30A C29A -0.7(10) . . . . ?
C24A C25A C30A C29A 173.5(6) . . . . ?
C26A C25A C30A C17A -173.9(6) . . . . ?
C24A C25A C30A C17A 0.3(7) . . . . ?
C18A C17A C30A C29A 134.5(7) . . . . ?
C3A C17A C30A C29A -111.8(7) . . . . ?
Br1A C17A C30A C29A 10.9(9) . . . . ?
C18A C17A C30A C25A -53.0(6) . . . . ?
C3A C17A C30A C25A 60.8(6) . . . . ?
Br1A C17A C30A C25A -176.6(4) . . . . ?
O2A C4A N1A C1A 178.6(7) . . . . ?
C3A C4A N1A C1A -2.6(9) . . . . ?
O2A C4A N1A C5A -5.4(13) . . . . ?
C3A C4A N1A C5A 173.5(8) . . . . ?
O1A C1A N1A C4A 179.7(9) . . . . ?
C2A C1A N1A C4A 2.5(9) . . . . ?
O1A C1A N1A C5A 3.4(14) . . . . ?
C2A C1A N1A C5A -173.7(7) . . . . ?
C8A C5A N1A C4A 46.7(13) . . . . ?
C6A C5A N1A C4A -61.0(11) . . . . ?
C8A C5A N1A C1A -137.5(8) . . . . ?
C6A C5A N1A C1A 114.8(9) . . . . ?
O3A C9A N2A C12A -179.7(8) . . . . ?
C10A C9A N2A C12A 1.8(8) . . . . ?
O3A C9A N2A C13A 8.4(13) . . . . ?
C10A C9A N2A C13A -170.2(7) . . . . ?
O4A C12A N2A C9A -176.8(7) . . . . ?
C11A C12A N2A C9A -0.9(8) . . . . ?
O4A C12A N2A C13A -4.8(13) . . . . ?
C11A C12A N2A C13A 171.1(7) . . . . ?
C14A C13A N2A C9A -132.1(8) . . . . ?
C16A C13A N2A C9A 118.7(8) . . . . ?
C14A C13A N2A C12A 56.8(10) . . . . ?
C16A C13A N2A C12A -52.4(13) . . . . ?
C11A C10A S1A C3A 39.0(5) . . . . ?
C9A C10A S1A C3A -138.8(4) . . . . ?
C4A C3A S1A C10A -150.9(3) . . . . ?
C2A C3A S1A C10A -36.4(4) . . . . ?
C17A C3A S1A C10A 90.2(3) . . . . ?
C10A C11A S2A C2A -38.3(5) . . . . ?
C12A C11A S2A C2A 138.5(4) . . . . ?
C1A C2A S2A C11A 151.3(3) . . . . ?
C3A C2A S2A C11A 34.1(4) . . . . ?
C24A C2A S2A C11A -93.5(3) . . . . ?
C44A C31A C32A C33A 179.6(4) . . . . ?
Br2A C31A C32A C33A -1.9(5) . . . . ?
C44A C31A C32A C37A 2.6(6) . . . . ?
Br2A C31A C32A C37A -178.9(2) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C31A C32A C33A C34A -176.9(4) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C35A C36A C37A C38A -178.2(4) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C31A C32A C37A C36A 177.0(4) . . . . ?
C33A C32A C37A C38A 178.1(4) . . . . ?
C31A C32A C37A C38A -4.8(5) . . . . ?
C36A C37A C38A C39A -178.0(4) . . . . ?
C32A C37A C38A C39A 3.8(6) . . . . ?
C37A C38A C39A C44A -0.4(7) . . . . ?
C37A C38A C39A C40A 179.0(5) . . . . ?
C38A C39A C40A C41A -176.0(6) . . . . ?
C44A C39A C40A C41A 3.3(8) . . . . ?
C39A C40A C41A C42A -0.6(9) . . . . ?
C40A C41A C42A C43A -1.6(9) . . . . ?
C41A C42A C43A C44A 1.0(9) . . . . ?
C32A C31A C44A C39A 0.6(7) . . . . ?
Br2A C31A C44A C39A -177.9(3) . . . . ?
C32A C31A C44A C43A -176.5(5) . . . . ?
Br2A C31A C44A C43A 5.0(7) . . . . ?
C38A C39A C44A C31A -1.8(7) . . . . ?
C40A C39A C44A C31A 178.8(5) . . . . ?
C38A C39A C44A C43A 175.5(5) . . . . ?
C40A C39A C44A C43A -3.8(7) . . . . ?
C42A C43A C44A C31A 178.9(6) . . . . ?
C42A C43A C44A C39A 1.8(8) . . . . ?
O1B C1B C2B C3B -179(3) . . . . ?
N1B C1B C2B C3B 9(3) . . . . ?
O1B C1B C2B S2B 0(4) . . . . ?
N1B C1B C2B S2B -172(2) . . . . ?
C1B C2B C3B C4B -6(2) . . . . ?
S2B C2B C3B C4B 175.0(18) . . . . ?
C1B C2B C3B S1B -172.8(18) . . . . ?
S2B C2B C3B S1B 8(3) . . . . ?
C2B C3B C4B O2B -168(3) . . . . ?
S1B C3B C4B O2B -1(4) . . . . ?
C2B C3B C4B N1B 2(3) . . . . ?
S1B C3B C4B N1B 169.1(19) . . . . ?
N1B C5B C6B C7B 146(4) . . . . ?
C8B C5B C6B C7B 17.7(17) . . . . ?
C5B C6B C7B C8B -17.5(17) . . . . ?
N1B C5B C8B C7B -154(4) . . . . ?
C6B C5B C8B C7B -17.7(17) . . . . ?
C6B C7B C8B C5B 17.5(17) . . . . ?
O3B C9B C10B C11B -180(3) . . . . ?
N2B C9B C10B C11B 3(2) . . . . ?
O3B C9B C10B C38B 65(4) . . . . ?
N2B C9B C10B C38B -112(2) . . . . ?
O3B C9B C10B S1B -49(3) . . . . ?
N2B C9B C10B S1B 134(2) . . . . ?
C9B C10B C11B C12B 4(2) . . . . ?
C38B C10B C11B C12B 119.0(16) . . . . ?
S1B C10B C11B C12B -118.4(16) . . . . ?
C9B C10B C11B C31B -115.7(16) . . . . ?
C38B C10B C11B C31B -0.3(16) . . . . ?
S1B C10B C11B C31B 122.3(12) . . . . ?
C9B C10B C11B S2B 116.6(15) . . . . ?
C38B C10B C11B S2B -128.0(11) . . . . ?
S1B C10B C11B S2B -5.5(17) . . . . ?
C10B C11B C12B O4B -175(3) . . . . ?
C31B C11B C12B O4B -57(3) . . . . ?
S2B C11B C12B O4B 60(3) . . . . ?
C10B C11B C12B N2B -10(3) . . . . ?
C31B C11B C12B N2B 108(2) . . . . ?
S2B C11B C12B N2B -134(2) . . . . ?
N2B C13B C14B C15B -142(3) . . . . ?
C16B C13B C14B C15B -19.6(17) . . . . ?
C13B C14B C15B C16B 19.5(17) . . . . ?
N2B C13B C16B C15B 138(3) . . . . ?
C14B C13B C16B C15B 19.6(17) . . . . ?
C14B C15B C16B C13B -19.5(17) . . . . ?
C12B C11B C31B C44B -57(2) . . . . ?
C10B C11B C31B C44B 56.6(17) . . . . ?
S2B C11B C31B C44B -170.7(13) . . . . ?
C12B C11B C31B C32B -173.3(15) . . . . ?
C10B C11B C31B C32B -59.3(15) . . . . ?
S2B C11B C31B C32B 73.4(14) . . . . ?
C12B C11B C31B Br2B 64.7(17) . . . . ?
C10B C11B C31B Br2B 178.7(10) . . . . ?
S2B C11B C31B Br2B -48.6(13) . . . . ?
C44B C31B C32B C33B 134.2(14) . . . . ?
C11B C31B C32B C33B -112.4(13) . . . . ?
Br2B C31B C32B C33B 10.1(16) . . . . ?
C44B C31B C32B C37B -49.5(15) . . . . ?
C11B C31B C32B C37B 63.9(13) . . . . ?
Br2B C31B C32B C37B -173.6(8) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C31B C32B C33B C34B 176.0(15) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C35B C36B C37B C38B -172.1(14) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C31B C32B C37B C36B -176.7(12) . . . . ?
C33B C32B C37B C38B 173.1(13) . . . . ?
C31B C32B C37B C38B -3.6(13) . . . . ?
C36B C37B C38B C39B -128.3(15) . . . . ?
C32B C37B C38B C39B 59.2(16) . . . . ?
C36B C37B C38B C10B 112.4(13) . . . . ?
C32B C37B C38B C10B -60.2(13) . . . . ?
C9B C10B C38B C39B 54.7(19) . . . . ?
C11B C10B C38B C39B -60.2(16) . . . . ?
S1B C10B C38B C39B 168.7(12) . . . . ?
C9B C10B C38B C37B 175.2(15) . . . . ?
C11B C10B C38B C37B 60.3(15) . . . . ?
S1B C10B C38B C37B -70.7(13) . . . . ?
C37B C38B C39B C40B 133.8(14) . . . . ?
C10B C38B C39B C40B -108.0(16) . . . . ?
C37B C38B C39B C44B -56.6(16) . . . . ?
C10B C38B C39B C44B 61.6(14) . . . . ?
C44B C39B C40B C41B 0.0 . . . . ?
C38B C39B C40B C41B 169(2) . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C39B 0.0 . . . . ?
C42B C43B C44B C31B -169.9(19) . . . . ?
C40B C39B C44B C43B 0.0 . . . . ?
C38B C39B C44B C43B -170.6(16) . . . . ?
C40B C39B C44B C31B 171.1(17) . . . . ?
C38B C39B C44B C31B 0.5(15) . . . . ?
C32B C31B C44B C43B -137.2(13) . . . . ?
C11B C31B C44B C43B 110.4(15) . . . . ?
Br2B C31B C44B C43B -12.7(18) . . . . ?
C32B C31B C44B C39B 52.3(16) . . . . ?
C11B C31B C44B C39B -60.0(15) . . . . ?
Br2B C31B C44B C39B 176.9(9) . . . . ?
O1B C1B N1B C5B -1(6) . . . . ?
C2B C1B N1B C5B 172(3) . . . . ?
O1B C1B N1B C4B 179(3) . . . . ?
C2B C1B N1B C4B -7(4) . . . . ?
C8B C5B N1B C1B -120(4) . . . . ?
C6B C5B N1B C1B 124(4) . . . . ?
C8B C5B N1B C4B 60(4) . . . . ?
C6B C5B N1B C4B -57(5) . . . . ?
O2B C4B N1B C1B 174(3) . . . . ?
C3B C4B N1B C1B 4(3) . . . . ?
O2B C4B N1B C5B -5(5) . . . . ?
C3B C4B N1B C5B -176(3) . . . . ?
C14B C13B N2B C12B 65(5) . . . . ?
C16B C13B N2B C12B -40(5) . . . . ?
C14B C13B N2B C9B -123(3) . . . . ?
C16B C13B N2B C9B 132(3) . . . . ?
O4B C12B N2B C13B -8(5) . . . . ?
C11B C12B N2B C13B -175(3) . . . . ?
O4B C12B N2B C9B 179(3) . . . . ?
C11B C12B N2B C9B 12(3) . . . . ?
O3B C9B N2B C13B 0(5) . . . . ?
C10B C9B N2B C13B 177(3) . . . . ?
O3B C9B N2B C12B 174(4) . . . . ?
C10B C9B N2B C12B -10(3) . . . . ?
C2B C3B S1B C10B 27(2) . . . . ?
C4B C3B S1B C10B -138.3(18) . . . . ?
C9B C10B S1B C3B -147.4(13) . . . . ?
C11B C10B S1B C3B -25.1(16) . . . . ?
C38B C10B S1B C3B 97.7(12) . . . . ?
C3B C2B S2B C11B -40(2) . . . . ?
C1B C2B S2B C11B 141.5(18) . . . . ?
C12B C11B S2B C2B 148.1(13) . . . . ?
C10B C11B S2B C2B 34.7(14) . . . . ?
C31B C11B S2B C2B -92.9(12) . . . . ?
C30B C17B C18B C19B 179(3) . . . . ?
Br1B C17B C18B C19B -2(4) . . . . ?
C30B C17B C18B C23B -4(4) . . . . ?
Br1B C17B C18B C23B 175.0(15) . . . . ?
C23B C18B C19B C20B -2(6) . . . . ?
C17B C18B C19B C20B 175(3) . . . . ?
C18B C19B C20B C21B 2(7) . . . . ?
C19B C20B C21B C22B 1(7) . . . . ?
C20B C21B C22B C23B -4(6) . . . . ?
C21B C22B C23B C18B 4(5) . . . . ?
C21B C22B C23B C24B -179(3) . . . . ?
C19B C18B C23B C22B -1(4) . . . . ?
C17B C18B C23B C22B -178(2) . . . . ?
C19B C18B C23B C24B -178(3) . . . . ?
C17B C18B C23B C24B 5(3) . . . . ?
C22B C23B C24B C25B -177(3) . . . . ?
C18B C23B C24B C25B 0(3) . . . . ?
C23B C24B C25B C30B -6(4) . . . . ?
C23B C24B C25B C26B -174(2) . . . . ?
C24B C25B C26B C27B 169(3) . . . . ?
C30B C25B C26B C27B 0(4) . . . . ?
C25B C26B C27B C28B -1(4) . . . . ?
C26B C27B C28B C29B -1(4) . . . . ?
C27B C28B C29B C30B 3(5) . . . . ?
C18B C17B C30B C25B -2(4) . . . . ?
Br1B C17B C30B C25B 179(2) . . . . ?
C18B C17B C30B C29B 171(3) . . . . ?
Br1B C17B C30B C29B -8(4) . . . . ?
C24B C25B C30B C17B 7(4) . . . . ?
C26B C25B C30B C17B 175(3) . . . . ?
C24B C25B C30B C29B -166(3) . . . . ?
C26B C25B C30B C29B 2(5) . . . . ?
C28B C29B C30B C17B -176(3) . . . . ?
C28B C29B C30B C25B -4(5) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 
'Crystallisation of starting materials from dichloromethane followed by thermal solid-state reaction'
####################################################################### 
# 
# 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_d4br_16h
_database_code_depnum_ccdc_archive 'CCDC 1503011'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
0.936(C30 H23 Br N2 O4 S2), 0.064(C16 H14 N2 O4 S2), 1.064(C14 H9 Br)
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5953(3)
_cell_length_b                   9.7096(3)
_cell_length_c                   11.6335(4)
_cell_angle_alpha                94.661(2)
_cell_angle_beta                 111.729(2)
_cell_angle_gamma                91.425(2)
_cell_volume                     897.34(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8523
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.425
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17813
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4329
_reflns_number_gt                3551
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+0.3669P] 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         4329
_refine_ls_number_parameters     496
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.035
_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
C1A C 0.465(5) 0.789(4) 0.435(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C2A C 0.485(5) 0.645(4) 0.473(3) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C3A C 0.340(5) 0.572(4) 0.418(3) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C4A C 0.216(5) 0.665(4) 0.340(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C5A C 0.228(5) 0.904(4) 0.312(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H5A H 0.3054 0.9850 0.3604 0.013 Uiso 0.032(2) 1 calc R U P A -1
C6A C 0.159(6) 0.923(4) 0.174(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H6A H 0.2281 0.9888 0.1493 0.013 Uiso 0.032(2) 1 calc R U P A -1
H6B H 0.1317 0.8352 0.1193 0.013 Uiso 0.032(2) 1 calc R U P A -1
C7A C 0.009(6) 0.985(4) 0.193(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H7A H -0.1000 0.9491 0.1290 0.013 Uiso 0.032(2) 1 calc R U P A -1
H7B H 0.0164 1.0878 0.2027 0.013 Uiso 0.032(2) 1 calc R U P A -1
C8A C 0.054(5) 0.920(4) 0.315(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H8A H 0.0520 0.9845 0.3849 0.013 Uiso 0.032(2) 1 calc R U P A -1
H8B H -0.0093 0.8317 0.3083 0.013 Uiso 0.032(2) 1 calc R U P A -1
N1A N 0.300(5) 0.775(4) 0.355(3) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
O1A O 0.579(5) 0.874(4) 0.472(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
O2A O 0.074(5) 0.635(4) 0.275(5) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C9A C 0.526(5) 0.226(4) 0.577(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C10A C 0.495(5) 0.368(4) 0.534(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C11A C 0.637(5) 0.445(4) 0.587(3) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C12A C 0.768(5) 0.360(4) 0.668(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C13A C 0.767(6) 0.108(4) 0.678(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H13A H 0.6851 0.0302 0.6279 0.013 Uiso 0.032(2) 1 calc R U P A -1
C14A C 0.840(7) 0.082(5) 0.814(5) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H14A H 0.7696 0.0179 0.8394 0.013 Uiso 0.032(2) 1 calc R U P A -1
H14B H 0.8768 0.1670 0.8726 0.013 Uiso 0.032(2) 1 calc R U P A -1
C15A C 0.982(6) 0.013(5) 0.786(5) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H15A H 0.9647 -0.0886 0.7691 0.013 Uiso 0.032(2) 1 calc R U P A -1
H15B H 1.0947 0.0407 0.8493 0.013 Uiso 0.032(2) 1 calc R U P A -1
C16A C 0.937(6) 0.089(5) 0.670(5) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
H16A H 1.0049 0.1770 0.6812 0.013 Uiso 0.032(2) 1 calc R U P A -1
H16B H 0.9335 0.0307 0.5948 0.013 Uiso 0.032(2) 1 calc R U P A -1
N2A N 0.692(5) 0.240(4) 0.652(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
O3A O 0.429(6) 0.129(4) 0.561(6) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
O4A O 0.915(5) 0.386(4) 0.718(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
S1A S 0.300(5) 0.402(4) 0.433(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
S2A S 0.681(5) 0.616(4) 0.574(4) 0.011(4) Uiso 0.032(2) 1 d G U P A -1
C17A C 0.4007(5) 0.4124(4) 0.1459(4) 0.0327(8) Uani 0.532(2) 1 d . . P B -1
C18A C 0.5451(7) 0.3595(7) 0.2299(6) 0.0317(13) Uani 0.532(2) 1 d D . P B -1
C19A C 0.5527(18) 0.2252(12) 0.270(3) 0.046(5) Uani 0.532(2) 1 d D . P B -1
H19A H 0.4537 0.1659 0.2433 0.055 Uiso 0.532(2) 1 calc R U P B -1
C20A C 0.702(2) 0.1799(10) 0.3473(15) 0.050(4) Uani 0.532(2) 1 d D . P B -1
H20A H 0.7060 0.0899 0.3744 0.060 Uiso 0.532(2) 1 calc R U P B -1
C21A C 0.8497(17) 0.2659(14) 0.386(3) 0.050(4) Uani 0.532(2) 1 d D . P B -1
H21A H 0.9534 0.2320 0.4363 0.060 Uiso 0.532(2) 1 calc R U P B -1
C22A C 0.8455(10) 0.3974(13) 0.3533(13) 0.034(2) Uani 0.532(2) 1 d D . P B -1
H22A H 0.9452 0.4560 0.3825 0.041 Uiso 0.532(2) 1 calc R U P B -1
C23A C 0.6941(6) 0.4461(6) 0.2761(5) 0.0318(11) Uani 0.532(2) 1 d D . P B -1
C24A C 0.6939(5) 0.5811(4) 0.2426(4) 0.0346(8) Uani 0.532(2) 1 d . . P B -1
H24A H 0.7940 0.6391 0.2777 0.042 Uiso 0.532(2) 1 calc R U P B -1
C25A C 0.5515(14) 0.6322(13) 0.1595(7) 0.0331(17) Uani 0.532(2) 1 d . . P B -1
C26A C 0.553(2) 0.7678(16) 0.1196(13) 0.046(3) Uani 0.532(2) 1 d . . P B -1
H26A H 0.6529 0.8257 0.1529 0.055 Uiso 0.532(2) 1 calc R U P B -1
C27A C 0.4157(10) 0.8144(8) 0.0369(8) 0.0546(18) Uani 0.532(2) 1 d . . P B -1
H27A H 0.4169 0.9071 0.0165 0.066 Uiso 0.532(2) 1 calc R U P B -1
C28A C 0.2679(11) 0.7263(10) -0.0212(9) 0.053(2) Uani 0.532(2) 1 d . . P B -1
H28A H 0.1749 0.7588 -0.0851 0.064 Uiso 0.532(2) 1 calc R U P B -1
C29A C 0.256(3) 0.596(2) 0.012(2) 0.047(4) Uani 0.532(2) 1 d . . P B -1
H29A H 0.1537 0.5408 -0.0256 0.057 Uiso 0.532(2) 1 calc R U P B -1
C30A C 0.3964(14) 0.5427(12) 0.1046(7) 0.0281(16) Uani 0.532(2) 1 d . . P B -1
Br1A Br 0.19872(7) 0.29838(7) 0.08037(10) 0.0536(2) Uani 0.532(2) 1 d . . P B
-1
C1B C 0.4992(17) 0.7704(17) 0.3985(13) 0.0260(19) Uani 0.468(2) 1 d . U P A -2
C2B C 0.5504(5) 0.6214(4) 0.4055(4) 0.0247(8) Uani 0.468(2) 1 d . . P A -2
C3B C 0.3813(5) 0.5340(4) 0.3461(4) 0.0249(8) Uani 0.468(2) 1 d . . P A -2
C4B C 0.2478(12) 0.6453(10) 0.3107(9) 0.0263(15) Uani 0.468(2) 1 d . . P A -2
C5B C 0.223(2) 0.901(2) 0.3126(16) 0.035(2) Uani 0.468(2) 1 d D U P A -2
H5B H 0.3090 0.9802 0.3385 0.043 Uiso 0.468(2) 1 calc R U P A -2
C6B C 0.1032(18) 0.9096(17) 0.1770(14) 0.045(2) Uani 0.468(2) 1 d D U P A -2
H6C H 0.1552 0.9550 0.1257 0.054 Uiso 0.468(2) 1 calc R U P A -2
H6D H 0.0431 0.8205 0.1342 0.054 Uiso 0.468(2) 1 calc R U P A -2
C7B C 0.000(2) 1.0053(19) 0.2291(15) 0.039(2) Uani 0.468(2) 1 d D U P A -2
H7C H -0.1227 0.9870 0.1873 0.047 Uiso 0.468(2) 1 calc R U P A -2
H7D H 0.0322 1.1050 0.2349 0.047 Uiso 0.468(2) 1 calc R U P A -2
C8B C 0.077(3) 0.940(3) 0.3531(14) 0.0346(19) Uani 0.468(2) 1 d D U P A -2
H8C H 0.1100 1.0071 0.4279 0.041 Uiso 0.468(2) 1 calc R U P A -2
H8D H 0.0096 0.8593 0.3604 0.041 Uiso 0.468(2) 1 calc R U P A -2
N1B N 0.3084(17) 0.7688(17) 0.3350(16) 0.029(2) Uani 0.468(2) 1 d . U P A -2
O1B O 0.602(2) 0.8733(19) 0.437(2) 0.030(2) Uani 0.468(2) 1 d . . P A -2
O2B O 0.0996(17) 0.6156(16) 0.2603(13) 0.0364(18) Uani 0.468(2) 1 d . . P A -2
C9B C 0.526(2) 0.2260(19) 0.5795(14) 0.030(2) Uani 0.468(2) 1 d . U P A -2
C10B C 0.5014(6) 0.3697(4) 0.5398(5) 0.0272(11) Uani 0.468(2) 1 d . . P A -2
C11B C 0.6493(6) 0.4444(5) 0.5903(5) 0.0271(11) Uani 0.468(2) 1 d . . P A -2
C12B C 0.7807(15) 0.3558(11) 0.6617(10) 0.0326(19) Uani 0.468(2) 1 d . U P A -2
C13B C 0.758(2) 0.094(2) 0.6958(17) 0.036(3) Uani 0.468(2) 1 d D U P A -2
H13B H 0.6734 0.0138 0.6636 0.043 Uiso 0.468(2) 1 calc R U P A -2
C14B C 0.861(2) 0.0799(16) 0.8334(14) 0.040(2) Uani 0.468(2) 1 d D U P A -2
H14C H 0.9136 0.1685 0.8826 0.048 Uiso 0.468(2) 1 calc R U P A -2
H14D H 0.8009 0.0278 0.8754 0.048 Uiso 0.468(2) 1 calc R U P A -2
C15B C 0.980(2) -0.006(2) 0.7910(17) 0.048(3) Uani 0.468(2) 1 d D U P A -2
H15C H 0.9563 -0.1072 0.7847 0.057 Uiso 0.468(2) 1 calc R U P A -2
H15D H 1.1005 0.0195 0.8394 0.057 Uiso 0.468(2) 1 calc R U P A -2
C16B C 0.911(3) 0.056(3) 0.6660(17) 0.042(2) Uani 0.468(2) 1 d D U P A -2
H16C H 0.9791 0.1373 0.6606 0.051 Uiso 0.468(2) 1 calc R U P A -2
H16D H 0.8851 -0.0123 0.5928 0.051 Uiso 0.468(2) 1 calc R U P A -2
N2B N 0.675(2) 0.2186(16) 0.6452(16) 0.036(2) Uani 0.468(2) 1 d . U P A -2
O3B O 0.429(3) 0.134(2) 0.557(2) 0.036(3) Uani 0.468(2) 1 d . . P A -2
O4B O 0.9286(16) 0.3817(16) 0.7152(14) 0.041(3) Uani 0.468(2) 1 d . . P A -2
S1B S 0.3136(6) 0.4236(3) 0.4425(4) 0.0301(6) Uani 0.468(2) 1 d . . P A -2
S2B S 0.6877(7) 0.6141(4) 0.5703(6) 0.0293(9) Uani 0.468(2) 1 d . . P A -2
C17B C 0.3821(5) 0.4455(4) 0.2242(4) 0.0264(8) Uani 0.468(2) 1 d . . P A -2
C18B C 0.5337(8) 0.3606(7) 0.2694(6) 0.0276(14) Uani 0.468(2) 1 d D . P A -2
C19B C 0.5366(18) 0.2159(10) 0.272(3) 0.032(3) Uani 0.468(2) 1 d D . P A -2
H19B H 0.4350 0.1597 0.2376 0.039 Uiso 0.468(2) 1 calc R U P A -2
C20B C 0.687(2) 0.1559(11) 0.3248(17) 0.037(2) Uani 0.468(2) 1 d D . P A -2
H20B H 0.6900 0.0583 0.3259 0.044 Uiso 0.468(2) 1 calc R U P A -2
C21B C 0.837(2) 0.2393(15) 0.377(3) 0.041(3) Uani 0.468(2) 1 d D . P A -2
H21B H 0.9399 0.1973 0.4145 0.049 Uiso 0.468(2) 1 calc R U P A -2
C22B C 0.8377(10) 0.3793(14) 0.3744(14) 0.029(2) Uani 0.468(2) 1 d D . P A -2
H22B H 0.9406 0.4338 0.4082 0.035 Uiso 0.468(2) 1 calc R U P A -2
C23B C 0.6856(7) 0.4425(6) 0.3217(5) 0.0270(11) Uani 0.468(2) 1 d D . P A -2
C24B C 0.6599(5) 0.5956(4) 0.3243(4) 0.0278(8) Uani 0.468(2) 1 d . . P A -2
H24B H 0.7689 0.6521 0.3596 0.033 Uiso 0.468(2) 1 calc R U P A -2
C25B C 0.5543(17) 0.6317(13) 0.1974(8) 0.0297(18) Uani 0.468(2) 1 d . . P A -2
C26B C 0.586(2) 0.7436(15) 0.1438(14) 0.043(3) Uani 0.468(2) 1 d . . P A -2
H26B H 0.6859 0.8009 0.1848 0.052 Uiso 0.468(2) 1 calc R U P A -2
C27B C 0.4711(14) 0.7738(8) 0.0279(8) 0.054(2) Uani 0.468(2) 1 d . . P A -2
H27B H 0.4954 0.8479 -0.0125 0.064 Uiso 0.468(2) 1 calc R U P A -2
C28B C 0.3221(13) 0.6944(10) -0.0265(8) 0.052(2) Uani 0.468(2) 1 d . . P A -2
H28B H 0.2430 0.7158 -0.1040 0.063 Uiso 0.468(2) 1 calc R U P A -2
C29B C 0.286(3) 0.5849(17) 0.029(2) 0.035(4) Uani 0.468(2) 1 d . . P A -2
H29B H 0.1823 0.5317 -0.0086 0.042 Uiso 0.468(2) 1 calc R U P A -2
C30B C 0.4041(17) 0.5535(13) 0.1420(8) 0.0279(18) Uani 0.468(2) 1 d . . P A -2
Br1B Br 0.17765(7) 0.32977(6) 0.13988(8) 0.0384(2) Uani 0.468(2) 1 d . . 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
C1A O1A 1.1882 . ?
C1A N1A 1.3707 . ?
C1A C2A 1.5009 . ?
C2A C3A 1.3240 . ?
C2A S2A 1.7055 . ?
C3A C4A 1.4938 . ?
C3A S1A 1.7179 . ?
C4A O2A 1.1867 . ?
C4A N1A 1.2380 . ?
C5A N1A 1.4540 . ?
C5A C8A 1.5190 . ?
C5A C6A 1.5194 . ?
C5A H5A 1.0000 . ?
C6A C7A 1.5165 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.5216 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A O3A 1.1970 . ?
C9A N2A 1.3681 . ?
C9A C10A 1.5014 . ?
C10A C11A 1.3251 . ?
C10A S1A 1.7059 . ?
C11A C12A 1.4929 . ?
C11A S2A 1.7187 . ?
C12A O4A 1.1899 . ?
C12A N2A 1.2806 . ?
C13A N2A 1.4542 . ?
C13A C16A 1.5190 . ?
C13A C14A 1.5216 . ?
C13A H13A 1.0000 . ?
C14A C15A 1.5246 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5257 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C30A 1.386(13) . ?
C17A C18A 1.406(8) . ?
C17A Br1A 1.900(4) . ?
C18A C23A 1.414(6) . ?
C18A C19A 1.415(8) . ?
C19A C20A 1.376(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.402(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.360(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.399(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.397(7) . ?
C24A C25A 1.382(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.433(17) . ?
C25A C30A 1.470(17) . ?
C26A C27A 1.332(14) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.421(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.37(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.43(3) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.26(2) . ?
C1B C2B 1.522(17) . ?
C1B N1B 1.528(19) . ?
C2B C3B 1.553(5) . ?
C2B C24B 1.572(6) . ?
C2B S2B 1.850(7) . ?
C3B C4B 1.561(11) . ?
C3B C17B 1.600(6) . ?
C3B S1B 1.842(7) . ?
C4B O2B 1.20(2) . ?
C4B N1B 1.26(2) . ?
C5B N1B 1.49(2) . ?
C5B C8B 1.537(8) . ?
C5B C6B 1.543(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.538(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.544(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.15(3) . ?
C9B N2B 1.24(2) . ?
C9B C10B 1.501(19) . ?
C10B C11B 1.349(6) . ?
C10B S1B 1.716(6) . ?
C11B C12B 1.475(13) . ?
C11B S2B 1.723(6) . ?
C12B O4B 1.20(2) . ?
C12B N2B 1.55(2) . ?
C13B N2B 1.47(2) . ?
C13B C16B 1.520(8) . ?
C13B C14B 1.536(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.527(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.535(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.506(8) . ?
C17B C30B 1.529(13) . ?
C17B Br1B 1.939(4) . ?
C18B C19B 1.409(7) . ?
C18B C23B 1.411(6) . ?
C19B C20B 1.379(8) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.402(9) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(10) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.403(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.508(7) . ?
C24B C25B 1.495(11) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.366(18) . ?
C25B C30B 1.384(18) . ?
C26B C27B 1.404(14) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.381(15) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.38(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.39(3) . ?
C29B H29B 0.9500 . ?

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
O1A C1A N1A 139.2 . . ?
O1A C1A C2A 121.6 . . ?
N1A C1A C2A 99.2 . . ?
C3A C2A C1A 108.8 . . ?
C3A C2A S2A 136.6 . . ?
C1A C2A S2A 114.6 . . ?
C2A C3A C4A 107.9 . . ?
C2A C3A S1A 126.2 . . ?
C4A C3A S1A 125.9 . . ?
O2A C4A N1A 129.4 . . ?
O2A C4A C3A 127.2 . . ?
N1A C4A C3A 103.3 . . ?
N1A C5A C8A 113.8 . . ?
N1A C5A C6A 120.3 . . ?
C8A C5A C6A 89.7 . . ?
N1A C5A H5A 110.5 . . ?
C8A C5A H5A 110.5 . . ?
C6A C5A H5A 110.5 . . ?
C7A C6A C5A 87.5 . . ?
C7A C6A H6A 114.1 . . ?
C5A C6A H6A 114.1 . . ?
C7A C6A H6B 114.1 . . ?
C5A C6A H6B 114.1 . . ?
H6A C6A H6B 111.3 . . ?
C6A C7A C8A 89.8 . . ?
C6A C7A H7A 113.7 . . ?
C8A C7A H7A 113.7 . . ?
C6A C7A H7B 113.7 . . ?
C8A C7A H7B 113.7 . . ?
H7A C7A H7B 110.9 . . ?
C5A C8A C7A 87.3 . . ?
C5A C8A H8A 114.1 . . ?
C7A C8A H8A 114.1 . . ?
C5A C8A H8B 114.1 . . ?
C7A C8A H8B 114.1 . . ?
H8A C8A H8B 111.3 . . ?
C4A N1A C1A 120.7 . . ?
C4A N1A C5A 123.7 . . ?
C1A N1A C5A 114.5 . . ?
O3A C9A N2A 128.0 . . ?
O3A C9A C10A 130.0 . . ?
N2A C9A C10A 101.7 . . ?
C11A C10A C9A 107.7 . . ?
C11A C10A S1A 132.8 . . ?
C9A C10A S1A 119.5 . . ?
C10A C11A C12A 109.0 . . ?
C10A C11A S2A 129.8 . . ?
C12A C11A S2A 121.2 . . ?
O4A C12A N2A 126.3 . . ?
O4A C12A C11A 129.0 . . ?
N2A C12A C11A 103.6 . . ?
N2A C13A C16A 118.1 . . ?
N2A C13A C14A 115.9 . . ?
C16A C13A C14A 89.6 . . ?
N2A C13A H13A 110.5 . . ?
C16A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
C13A C14A C15A 87.0 . . ?
C13A C14A H14A 114.1 . . ?
C15A C14A H14A 114.1 . . ?
C13A C14A H14B 114.1 . . ?
C15A C14A H14B 114.1 . . ?
H14A C14A H14B 111.3 . . ?
C14A C15A C16A 89.3 . . ?
C14A C15A H15A 113.8 . . ?
C16A C15A H15A 113.8 . . ?
C14A C15A H15B 113.8 . . ?
C16A C15A H15B 113.8 . . ?
H15A C15A H15B 111.0 . . ?
C13A C16A C15A 87.1 . . ?
C13A C16A H16A 114.1 . . ?
C15A C16A H16A 114.1 . . ?
C13A C16A H16B 114.1 . . ?
C15A C16A H16B 114.1 . . ?
H16A C16A H16B 111.3 . . ?
C12A N2A C9A 117.9 . . ?
C12A N2A C13A 127.7 . . ?
C9A N2A C13A 112.7 . . ?
C10A S1A C3A 98.7 . . ?
C2A S2A C11A 96.0 . . ?
C30A C17A C18A 124.1(6) . . ?
C30A C17A Br1A 117.2(5) . . ?
C18A C17A Br1A 118.7(4) . . ?
C17A C18A C23A 117.5(5) . . ?
C17A C18A C19A 124.8(7) . . ?
C23A C18A C19A 117.7(6) . . ?
C20A C19A C18A 120.5(8) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C19A C20A C21A 120.3(8) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C22A C21A C20A 120.6(7) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C21A C22A C23A 119.9(7) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 118.7(6) . . ?
C24A C23A C18A 120.5(5) . . ?
C22A C23A C18A 120.8(6) . . ?
C25A C24A C23A 121.5(6) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 121.9(11) . . ?
C24A C25A C30A 119.5(10) . . ?
C26A C25A C30A 118.6(11) . . ?
C27A C26A C25A 121.3(13) . . ?
C27A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C26A C27A C28A 120.4(9) . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A H27A 119.8 . . ?
C29A C28A C27A 121.9(12) . . ?
C29A C28A H28A 119.1 . . ?
C27A C28A H28A 119.1 . . ?
C28A C29A C30A 120.0(15) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C17A C30A C29A 125.6(11) . . ?
C17A C30A C25A 116.7(9) . . ?
C29A C30A C25A 117.7(12) . . ?
O1B C1B C2B 123.4(14) . . ?
O1B C1B N1B 128.1(16) . . ?
C2B C1B N1B 108.5(11) . . ?
C1B C2B C3B 103.9(6) . . ?
C1B C2B C24B 108.4(5) . . ?
C3B C2B C24B 110.1(3) . . ?
C1B C2B S2B 104.3(6) . . ?
C3B C2B S2B 121.4(3) . . ?
C24B C2B S2B 107.9(3) . . ?
C2B C3B C4B 103.6(4) . . ?
C2B C3B C17B 107.8(3) . . ?
C4B C3B C17B 110.7(5) . . ?
C2B C3B S1B 119.3(3) . . ?
C4B C3B S1B 104.4(4) . . ?
C17B C3B S1B 110.6(3) . . ?
O2B C4B N1B 122.8(12) . . ?
O2B C4B C3B 122.7(10) . . ?
N1B C4B C3B 114.5(10) . . ?
N1B C5B C8B 124.5(16) . . ?
N1B C5B C6B 114.3(15) . . ?
C8B C5B C6B 88.1(4) . . ?
N1B C5B H5B 109.3 . . ?
C8B C5B H5B 109.3 . . ?
C6B C5B H5B 109.3 . . ?
C7B C6B C5B 87.2(5) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 87.9(4) . . ?
C6B C7B H7C 114.0 . . ?
C8B C7B H7C 114.0 . . ?
C6B C7B H7D 114.0 . . ?
C8B C7B H7D 114.0 . . ?
H7C C7B H7D 111.2 . . ?
C5B C8B C7B 87.2(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C4B N1B C5B 130.1(14) . . ?
C4B N1B C1B 109.5(13) . . ?
C5B N1B C1B 120.3(14) . . ?
O3B C9B N2B 123(2) . . ?
O3B C9B C10B 129.3(18) . . ?
N2B C9B C10B 108.0(14) . . ?
C11B C10B C9B 109.0(7) . . ?
C11B C10B S1B 127.2(3) . . ?
C9B C10B S1B 123.8(7) . . ?
C10B C11B C12B 109.4(5) . . ?
C10B C11B S2B 126.8(4) . . ?
C12B C11B S2B 123.7(5) . . ?
O4B C12B C11B 129.8(10) . . ?
O4B C12B N2B 129.7(12) . . ?
C11B C12B N2B 100.5(9) . . ?
N2B C13B C16B 116.7(17) . . ?
N2B C13B C14B 125.6(15) . . ?
C16B C13B C14B 88.7(5) . . ?
N2B C13B H13B 107.9 . . ?
C16B C13B H13B 107.9 . . ?
C14B C13B H13B 107.9 . . ?
C15B C14B C13B 87.8(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.5(5) . . ?
C14B C15B H15C 113.9 . . ?
C16B C15B H15C 113.9 . . ?
C14B C15B H15D 113.9 . . ?
C16B C15B H15D 113.9 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 88.1(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C9B N2B C13B 126.7(17) . . ?
C9B N2B C12B 112.9(15) . . ?
C13B N2B C12B 120.1(15) . . ?
C10B S1B C3B 101.8(3) . . ?
C11B S2B C2B 101.0(3) . . ?
C18B C17B C30B 111.3(6) . . ?
C18B C17B C3B 105.0(4) . . ?
C30B C17B C3B 104.6(4) . . ?
C18B C17B Br1B 111.7(3) . . ?
C30B C17B Br1B 111.3(5) . . ?
C3B C17B Br1B 112.5(3) . . ?
C19B C18B C23B 119.3(6) . . ?
C19B C18B C17B 127.6(7) . . ?
C23B C18B C17B 112.9(5) . . ?
C20B C19B C18B 119.8(8) . . ?
C20B C19B H19B 120.1 . . ?
C18B C19B H19B 120.1 . . ?
C19B C20B C21B 119.9(8) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C22B C21B C20B 121.5(8) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C23B 119.6(7) . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B C18B 119.9(6) . . ?
C22B C23B C24B 127.0(7) . . ?
C18B C23B C24B 112.9(5) . . ?
C25B C24B C23B 110.2(6) . . ?
C25B C24B C2B 105.6(5) . . ?
C23B C24B C2B 105.1(3) . . ?
C25B C24B H24B 111.8 . . ?
C23B C24B H24B 111.8 . . ?
C2B C24B H24B 111.8 . . ?
C26B C25B C30B 120.2(12) . . ?
C26B C25B C24B 124.8(11) . . ?
C30B C25B C24B 114.4(8) . . ?
C25B C26B C27B 119.8(15) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
C28B C27B C26B 119.2(10) . . ?
C28B C27B H27B 120.4 . . ?
C26B C27B H27B 120.4 . . ?
C29B C28B C27B 121.4(12) . . ?
C29B C28B H28B 119.3 . . ?
C27B C28B H28B 119.3 . . ?
C28B C29B C30B 118.6(14) . . ?
C28B C29B H29B 120.7 . . ?
C30B C29B H29B 120.7 . . ?
C25B C30B C29B 120.6(12) . . ?
C25B C30B C17B 112.3(8) . . ?
C29B C30B C17B 126.8(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
O1A C1A C2A C3A -179.3 . . . . ?
N1A C1A C2A C3A -1.3 . . . . ?
O1A C1A C2A S2A 0.7 . . . . ?
N1A C1A C2A S2A 178.7 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
S2A C2A C3A C4A 180.0 . . . . ?
C1A C2A C3A S1A 180.0 . . . . ?
S2A C2A C3A S1A 0.0 . . . . ?
C2A C3A C4A O2A 178.9 . . . . ?
S1A C3A C4A O2A -1.1 . . . . ?
C2A C3A C4A N1A 1.4 . . . . ?
S1A C3A C4A N1A -178.6 . . . . ?
N1A C5A C6A C7A 135.6 . . . . ?
C8A C5A C6A C7A 17.9 . . . . ?
C5A C6A C7A C8A -17.9 . . . . ?
N1A C5A C8A C7A -141.2 . . . . ?
C6A C5A C8A C7A -17.9 . . . . ?
C6A C7A C8A C5A 17.9 . . . . ?
O2A C4A N1A C1A -179.9 . . . . ?
C3A C4A N1A C1A -2.6 . . . . ?
O2A C4A N1A C5A 12.2 . . . . ?
C3A C4A N1A C5A -170.4 . . . . ?
O1A C1A N1A C4A 180.0 . . . . ?
C2A C1A N1A C4A 2.5 . . . . ?
O1A C1A N1A C5A -11.2 . . . . ?
C2A C1A N1A C5A 171.4 . . . . ?
C8A C5A N1A C4A 33.2 . . . . ?
C6A C5A N1A C4A -71.4 . . . . ?
C8A C5A N1A C1A -135.3 . . . . ?
C6A C5A N1A C1A 120.1 . . . . ?
O3A C9A C10A C11A 172.4 . . . . ?
N2A C9A C10A C11A -1.5 . . . . ?
O3A C9A C10A S1A -7.6 . . . . ?
N2A C9A C10A S1A 178.5 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
S1A C10A C11A C12A -179.9 . . . . ?
C9A C10A C11A S2A -180.0 . . . . ?
S1A C10A C11A S2A 0.0 . . . . ?
C10A C11A C12A O4A 169.9 . . . . ?
S2A C11A C12A O4A -10.0 . . . . ?
C10A C11A C12A N2A 1.5 . . . . ?
S2A C11A C12A N2A -178.5 . . . . ?
N2A C13A C14A C15A -141.2 . . . . ?
C16A C13A C14A C15A -19.9 . . . . ?
C13A C14A C15A C16A 19.8 . . . . ?
N2A C13A C16A C15A 139.3 . . . . ?
C14A C13A C16A C15A 19.8 . . . . ?
C14A C15A C16A C13A -19.8 . . . . ?
O4A C12A N2A C9A -171.6 . . . . ?
C11A C12A N2A C9A -2.7 . . . . ?
O4A C12A N2A C13A -7.6 . . . . ?
C11A C12A N2A C13A 161.2 . . . . ?
O3A C9A N2A C12A -171.3 . . . . ?
C10A C9A N2A C12A 2.7 . . . . ?
O3A C9A N2A C13A 22.4 . . . . ?
C10A C9A N2A C13A -163.6 . . . . ?
C16A C13A N2A C12A -29.1 . . . . ?
C14A C13A N2A C12A 75.5 . . . . ?
C16A C13A N2A C9A 135.6 . . . . ?
C14A C13A N2A C9A -119.8 . . . . ?
C11A C10A S1A C3A 0.0 . . . . ?
C9A C10A S1A C3A 180.0 . . . . ?
C2A C3A S1A C10A 0.0 . . . . ?
C4A C3A S1A C10A -180.0 . . . . ?
C3A C2A S2A C11A 0.0 . . . . ?
C1A C2A S2A C11A 180.0 . . . . ?
C10A C11A S2A C2A 0.0 . . . . ?
C12A C11A S2A C2A 180.0 . . . . ?
C30A C17A C18A C23A 1.0(8) . . . . ?
Br1A C17A C18A C23A 179.3(4) . . . . ?
C30A C17A C18A C19A -178.0(16) . . . . ?
Br1A C17A C18A C19A 0.3(17) . . . . ?
C17A C18A C19A C20A 176.4(17) . . . . ?
C23A C18A C19A C20A -3(3) . . . . ?
C18A C19A C20A C21A -1(4) . . . . ?
C19A C20A C21A C22A 3(4) . . . . ?
C20A C21A C22A C23A -2(3) . . . . ?
C21A C22A C23A C24A -179.3(17) . . . . ?
C21A C22A C23A C18A -1(2) . . . . ?
C17A C18A C23A C24A 2.6(8) . . . . ?
C19A C18A C23A C24A -178.3(15) . . . . ?
C17A C18A C23A C22A -175.6(9) . . . . ?
C19A C18A C23A C22A 3.5(18) . . . . ?
C22A C23A C24A C25A 175.2(9) . . . . ?
C18A C23A C24A C25A -3.0(8) . . . . ?
C23A C24A C25A C26A -176.6(10) . . . . ?
C23A C24A C25A C30A -0.2(10) . . . . ?
C24A C25A C26A C27A 178.1(10) . . . . ?
C30A C25A C26A C27A 1.6(19) . . . . ?
C25A C26A C27A C28A -4.8(19) . . . . ?
C26A C27A C28A C29A 5.4(18) . . . . ?
C27A C28A C29A C30A -3(2) . . . . ?
C18A C17A C30A C29A 175.0(13) . . . . ?
Br1A C17A C30A C29A -3.4(15) . . . . ?
C18A C17A C30A C25A -4.0(9) . . . . ?
Br1A C17A C30A C25A 177.7(5) . . . . ?
C28A C29A C30A C17A -179.4(12) . . . . ?
C28A C29A C30A C25A -1(2) . . . . ?
C24A C25A C30A C17A 3.5(10) . . . . ?
C26A C25A C30A C17A -179.9(10) . . . . ?
C24A C25A C30A C29A -175.5(12) . . . . ?
C26A C25A C30A C29A 1.1(17) . . . . ?
O1B C1B C2B C3B -179.5(14) . . . . ?
N1B C1B C2B C3B -1.2(11) . . . . ?
O1B C1B C2B C24B -62.4(15) . . . . ?
N1B C1B C2B C24B 115.9(9) . . . . ?
O1B C1B C2B S2B 52.4(15) . . . . ?
N1B C1B C2B S2B -129.3(9) . . . . ?
C1B C2B C3B C4B -0.1(6) . . . . ?
C24B C2B C3B C4B -115.9(4) . . . . ?
S2B C2B C3B C4B 116.7(5) . . . . ?
C1B C2B C3B C17B 117.3(6) . . . . ?
C24B C2B C3B C17B 1.5(4) . . . . ?
S2B C2B C3B C17B -125.9(4) . . . . ?
C1B C2B C3B S1B -115.4(6) . . . . ?
C24B C2B C3B S1B 128.7(3) . . . . ?
S2B C2B C3B S1B 1.3(5) . . . . ?
C2B C3B C4B O2B 179.1(9) . . . . ?
C17B C3B C4B O2B 63.7(9) . . . . ?
S1B C3B C4B O2B -55.4(10) . . . . ?
C2B C3B C4B N1B 1.7(11) . . . . ?
C17B C3B C4B N1B -113.7(11) . . . . ?
S1B C3B C4B N1B 127.3(10) . . . . ?
N1B C5B C6B C7B 150.6(16) . . . . ?
C8B C5B C6B C7B 23.2(10) . . . . ?
C5B C6B C7B C8B -23.1(10) . . . . ?
N1B C5B C8B C7B -141.6(17) . . . . ?
C6B C5B C8B C7B -23.1(10) . . . . ?
C6B C7B C8B C5B 23.2(10) . . . . ?
O2B C4B N1B C5B 1(3) . . . . ?
C3B C4B N1B C5B 178.5(16) . . . . ?
O2B C4B N1B C1B -179.9(11) . . . . ?
C3B C4B N1B C1B -2.5(16) . . . . ?
C8B C5B N1B C4B 52(3) . . . . ?
C6B C5B N1B C4B -54(3) . . . . ?
C8B C5B N1B C1B -127.2(16) . . . . ?
C6B C5B N1B C1B 127.4(15) . . . . ?
O1B C1B N1B C4B -179.4(16) . . . . ?
C2B C1B N1B C4B 2.3(16) . . . . ?
O1B C1B N1B C5B 0(3) . . . . ?
C2B C1B N1B C5B -178.5(14) . . . . ?
O3B C9B C10B C11B 178.9(16) . . . . ?
N2B C9B C10B C11B -1.1(13) . . . . ?
O3B C9B C10B S1B -2.5(19) . . . . ?
N2B C9B C10B S1B 177.4(11) . . . . ?
C9B C10B C11B C12B 2.1(7) . . . . ?
S1B C10B C11B C12B -176.4(5) . . . . ?
C9B C10B C11B S2B 178.8(5) . . . . ?
S1B C10B C11B S2B 0.3(7) . . . . ?
C10B C11B C12B O4B 176.4(9) . . . . ?
S2B C11B C12B O4B -0.4(13) . . . . ?
C10B C11B C12B N2B -2.1(9) . . . . ?
S2B C11B C12B N2B -178.9(8) . . . . ?
N2B C13B C14B C15B -142(2) . . . . ?
C16B C13B C14B C15B -19.5(11) . . . . ?
C13B C14B C15B C16B 19.3(11) . . . . ?
N2B C13B C16B C15B 149.3(18) . . . . ?
C14B C13B C16B C15B 19.4(11) . . . . ?
C14B C15B C16B C13B -19.5(11) . . . . ?
O3B C9B N2B C13B 5(3) . . . . ?
C10B C9B N2B C13B -174.6(17) . . . . ?
O3B C9B N2B C12B 179.7(16) . . . . ?
C10B C9B N2B C12B -0.3(17) . . . . ?
C16B C13B N2B C9B 125(2) . . . . ?
C14B C13B N2B C9B -126(2) . . . . ?
C16B C13B N2B C12B -49(2) . . . . ?
C14B C13B N2B C12B 60(2) . . . . ?
O4B C12B N2B C9B -177.1(13) . . . . ?
C11B C12B N2B C9B 1.4(16) . . . . ?
O4B C12B N2B C13B -2(2) . . . . ?
C11B C12B N2B C13B 176.1(15) . . . . ?
C11B C10B S1B C3B 37.4(6) . . . . ?
C9B C10B S1B C3B -140.9(5) . . . . ?
C2B C3B S1B C10B -34.8(4) . . . . ?
C4B C3B S1B C10B -149.8(5) . . . . ?
C17B C3B S1B C10B 91.1(3) . . . . ?
C10B C11B S2B C2B -36.7(6) . . . . ?
C12B C11B S2B C2B 139.6(6) . . . . ?
C1B C2B S2B C11B 149.5(5) . . . . ?
C3B C2B S2B C11B 33.0(5) . . . . ?
C24B C2B S2B C11B -95.4(4) . . . . ?
C2B C3B C17B C18B 58.0(4) . . . . ?
C4B C3B C17B C18B 170.6(5) . . . . ?
S1B C3B C17B C18B -74.1(4) . . . . ?
C2B C3B C17B C30B -59.3(6) . . . . ?
C4B C3B C17B C30B 53.4(7) . . . . ?
S1B C3B C17B C30B 168.6(6) . . . . ?
C2B C3B C17B Br1B 179.8(2) . . . . ?
C4B C3B C17B Br1B -67.6(4) . . . . ?
S1B C3B C17B Br1B 47.6(4) . . . . ?
C30B C17B C18B C19B -134.9(17) . . . . ?
C3B C17B C18B C19B 112.6(17) . . . . ?
Br1B C17B C18B C19B -9.7(17) . . . . ?
C30B C17B C18B C23B 49.8(7) . . . . ?
C3B C17B C18B C23B -62.8(5) . . . . ?
Br1B C17B C18B C23B 174.9(4) . . . . ?
C23B C18B C19B C20B 0(3) . . . . ?
C17B C18B C19B C20B -175.5(16) . . . . ?
C18B C19B C20B C21B 1(4) . . . . ?
C19B C20B C21B C22B -1(4) . . . . ?
C20B C21B C22B C23B 2(4) . . . . ?
C21B C22B C23B C18B -1(2) . . . . ?
C21B C22B C23B C24B 172.2(19) . . . . ?
C19B C18B C23B C22B 0.7(18) . . . . ?
C17B C18B C23B C22B 176.5(9) . . . . ?
C19B C18B C23B C24B -173.6(15) . . . . ?
C17B C18B C23B C24B 2.1(6) . . . . ?
C22B C23B C24B C25B 132.7(10) . . . . ?
C18B C23B C24B C25B -53.4(7) . . . . ?
C22B C23B C24B C2B -113.9(10) . . . . ?
C18B C23B C24B C2B 60.0(5) . . . . ?
C1B C2B C24B C25B -56.0(8) . . . . ?
C3B C2B C24B C25B 57.1(6) . . . . ?
S2B C2B C24B C25B -168.4(5) . . . . ?
C1B C2B C24B C23B -172.6(7) . . . . ?
C3B C2B C24B C23B -59.5(4) . . . . ?
S2B C2B C24B C23B 75.0(4) . . . . ?
C23B C24B C25B C26B -136.1(13) . . . . ?
C2B C24B C25B C26B 110.8(14) . . . . ?
C23B C24B C25B C30B 52.9(10) . . . . ?
C2B C24B C25B C30B -60.2(10) . . . . ?
C30B C25B C26B C27B -4(2) . . . . ?
C24B C25B C26B C27B -174.9(11) . . . . ?
C25B C26B C27B C28B 4(2) . . . . ?
C26B C27B C28B C29B -1.3(18) . . . . ?
C27B C28B C29B C30B -1(2) . . . . ?
C26B C25B C30B C29B 2(2) . . . . ?
C24B C25B C30B C29B 173.6(13) . . . . ?
C26B C25B C30B C17B -172.3(12) . . . . ?
C24B C25B C30B C17B -0.8(13) . . . . ?
C28B C29B C30B C25B 1(2) . . . . ?
C28B C29B C30B C17B 174.1(11) . . . . ?
C18B C17B C30B C25B -50.9(10) . . . . ?
C3B C17B C30B C25B 62.0(9) . . . . ?
Br1B C17B C30B C25B -176.3(7) . . . . ?
C18B C17B C30B C29B 135.1(14) . . . . ?
C3B C17B C30B C29B -112.0(13) . . . . ?
Br1B C17B C30B C29B 9.7(15) . . . . ?

_refine_diff_density_max         1.717
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
####################################################################### 
# 
# 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_16sk110_skv73_2d
_database_code_depnum_ccdc_archive 'CCDC 1539679'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-12 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         
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5791(2)
_cell_length_b                   9.7036(3)
_cell_length_c                   11.6537(3)
_cell_angle_alpha                94.725(2)
_cell_angle_beta                 111.977(2)
_cell_angle_gamma                91.443(2)
_cell_volume                     894.95(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3307
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.431
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14638
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4317
_reflns_number_gt                2399
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²] 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         4317
_refine_ls_number_parameters     487
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
C17A C 0.4020(7) 0.4140(6) 0.1479(6) 0.0316(13) Uani 0.5 1 d . . P A -1
C18A C 0.5494(9) 0.3597(9) 0.2306(7) 0.030(2) Uani 0.5 1 d D . P A -1
C19A C 0.5535(14) 0.2277(11) 0.276(2) 0.043(6) Uani 0.5 1 d D . P A -1
H19A H 0.4524 0.1716 0.2547 0.052 Uiso 0.5 1 calc R U P A -1
C20A C 0.7048(17) 0.1817(9) 0.3514(18) 0.044(5) Uani 0.5 1 d D . P A -1
H20A H 0.7096 0.0898 0.3744 0.053 Uiso 0.5 1 calc R U P A -1
C21A C 0.8502(13) 0.2680(12) 0.3938(19) 0.040(4) Uani 0.5 1 d D . P A -1
H21A H 0.9539 0.2341 0.4446 0.048 Uiso 0.5 1 calc R U P A -1
C22A C 0.8463(10) 0.3997(14) 0.364(3) 0.036(4) Uani 0.5 1 d D . P A -1
H22A H 0.9439 0.4609 0.4011 0.044 Uiso 0.5 1 calc R U P A -1
C23A C 0.6971(10) 0.4471(7) 0.2772(6) 0.0267(19) Uani 0.5 1 d D . P A -1
C24A C 0.6957(7) 0.5811(6) 0.2432(5) 0.0323(13) Uani 0.5 1 d . . P A -1
H24A H 0.7950 0.6406 0.2787 0.039 Uiso 0.5 1 calc R U P A -1
C25A C 0.555(2) 0.6280(18) 0.1602(10) 0.025(2) Uani 0.5 1 d . U P A -1
C26A C 0.553(2) 0.764(2) 0.1169(15) 0.034(3) Uani 0.5 1 d . . P A -1
H26A H 0.6541 0.8210 0.1487 0.041 Uiso 0.5 1 calc R U P A -1
C27A C 0.4148(16) 0.8124(15) 0.0339(14) 0.055(3) Uani 0.5 1 d . . P A -1
H27A H 0.4149 0.9041 0.0110 0.066 Uiso 0.5 1 calc R U P A -1
C28A C 0.274(3) 0.724(3) -0.0161(18) 0.053(4) Uani 0.5 1 d . . P A -1
H28A H 0.1782 0.7527 -0.0806 0.064 Uiso 0.5 1 calc R U P A -1
C29A C 0.266(4) 0.606(2) 0.019(3) 0.033(5) Uani 0.5 1 d . . P A -1
H29A H 0.1606 0.5551 -0.0186 0.040 Uiso 0.5 1 calc R U P A -1
C30A C 0.393(3) 0.542(3) 0.1078(19) 0.030(4) Uani 0.5 1 d . U P A -1
Br1A Br 0.19792(11) 0.29979(10) 0.08277(9) 0.0535(3) Uani 0.5 1 d . . P A -1
C1B C 0.5015(14) 0.7714(16) 0.3975(11) 0.021(2) Uani 0.5 1 d D U P B -2
C2B C 0.5507(7) 0.6220(5) 0.4051(5) 0.0234(12) Uani 0.5 1 d . . P B -2
C3B C 0.3821(7) 0.5334(5) 0.3461(5) 0.0207(12) Uani 0.5 1 d . . P B -2
C4B C 0.2514(14) 0.6378(14) 0.3117(12) 0.024(2) Uani 0.5 1 d . U P B -2
C5B C 0.235(3) 0.906(2) 0.308(2) 0.035(3) Uani 0.5 1 d . U P B -2
H5B H 0.3196 0.9860 0.3317 0.041 Uiso 0.5 1 calc R U P B -2
C6B C 0.1027(15) 0.914(2) 0.1693(15) 0.044(3) Uani 0.5 1 d . U P B -2
H6C H 0.1501 0.9591 0.1154 0.052 Uiso 0.5 1 calc R U P B -2
H6D H 0.0414 0.8245 0.1280 0.052 Uiso 0.5 1 calc R U P B -2
C7B C 0.001(3) 1.012(2) 0.2259(18) 0.045(3) Uani 0.5 1 d . U P B -2
H7C H 0.0330 1.1113 0.2309 0.054 Uiso 0.5 1 calc R U P B -2
H7D H -0.1223 0.9932 0.1864 0.054 Uiso 0.5 1 calc R U P B -2
C8B C 0.083(3) 0.947(3) 0.3495(17) 0.038(3) Uani 0.5 1 d . U P B -2
H8C H 0.0162 0.8668 0.3582 0.045 Uiso 0.5 1 calc R U P B -2
H8D H 0.1168 1.0151 0.4240 0.045 Uiso 0.5 1 calc R U P B -2
N1B N 0.327(2) 0.771(2) 0.3359(18) 0.020(2) Uani 0.5 1 d . U P B -2
O1B O 0.589(2) 0.8757(18) 0.443(3) 0.045(5) Uani 0.5 1 d D U P B -2
O2B O 0.1028(19) 0.618(2) 0.2627(17) 0.028(2) Uani 0.5 1 d . . P B -2
C9B C 0.5297(16) 0.2269(16) 0.5790(11) 0.024(2) Uani 0.5 1 d . U P B -2
C10B C 0.5034(7) 0.3716(6) 0.5402(5) 0.0251(12) Uani 0.5 1 d . . P B -2
C11B C 0.6501(7) 0.4459(6) 0.5914(5) 0.0219(12) Uani 0.5 1 d . . P B -2
C12B C 0.7854(17) 0.3512(14) 0.6662(12) 0.027(2) Uani 0.5 1 d . U P B -2
C13B C 0.771(3) 0.102(2) 0.691(2) 0.041(3) Uani 0.5 1 d . U P B -2
H13B H 0.6854 0.0237 0.6505 0.049 Uiso 0.5 1 calc R U P B -2
C14B C 0.8513(16) 0.084(2) 0.8257(17) 0.045(3) Uani 0.5 1 d . U P B -2
H14C H 0.7824 0.0252 0.8569 0.054 Uiso 0.5 1 calc R U P B -2
H14D H 0.8950 0.1709 0.8804 0.054 Uiso 0.5 1 calc R U P B -2
C15B C 0.984(3) 0.006(2) 0.7921(18) 0.045(3) Uani 0.5 1 d . U P B -2
H15C H 1.1019 0.0367 0.8464 0.054 Uiso 0.5 1 calc R U P B -2
H15D H 0.9667 -0.0958 0.7834 0.054 Uiso 0.5 1 calc R U P B -2
C16B C 0.921(3) 0.070(3) 0.6693(19) 0.046(3) Uani 0.5 1 d . U P B -2
H16C H 0.9898 0.1529 0.6679 0.055 Uiso 0.5 1 calc R U P B -2
H16D H 0.9004 0.0032 0.5958 0.055 Uiso 0.5 1 calc R U P B -2
N2B N 0.698(2) 0.224(3) 0.647(2) 0.027(3) Uani 0.5 1 d . U P B -2
O3B O 0.4153(19) 0.1375(17) 0.562(2) 0.035(4) Uani 0.5 1 d . U P B -2
O4B O 0.936(2) 0.384(2) 0.7197(19) 0.040(3) Uani 0.5 1 d . . P B -2
S1B S 0.3150(11) 0.4232(6) 0.4429(8) 0.0288(11) Uani 0.5 1 d . . P B -2
S2B S 0.6886(11) 0.6138(6) 0.5712(8) 0.0256(10) Uani 0.5 1 d . . P B -2
C17B C 0.3811(6) 0.4444(5) 0.2253(5) 0.0235(12) Uani 0.5 1 d . . P B -2
C18B C 0.5325(8) 0.3613(8) 0.2694(7) 0.020(2) Uani 0.5 1 d D U P B -2
C19B C 0.5367(13) 0.2148(11) 0.267(2) 0.034(5) Uani 0.5 1 d D . P B -2
H19B H 0.4358 0.1578 0.2282 0.041 Uiso 0.5 1 calc R U P B -2
C20B C 0.6878(15) 0.1558(10) 0.3228(19) 0.032(3) Uani 0.5 1 d D . P B -2
H20B H 0.6891 0.0587 0.3287 0.039 Uiso 0.5 1 calc R U P B -2
C21B C 0.8378(13) 0.2363(12) 0.3698(18) 0.033(3) Uani 0.5 1 d D . P B -2
H21B H 0.9410 0.1937 0.4068 0.039 Uiso 0.5 1 calc R U P B -2
C22B C 0.8391(11) 0.3747(12) 0.364(3) 0.033(4) Uani 0.5 1 d D . P B -2
H22B H 0.9432 0.4273 0.3876 0.039 Uiso 0.5 1 calc R U P B -2
C23B C 0.6856(10) 0.4416(7) 0.3223(6) 0.0226(18) Uani 0.5 1 d D . P B -2
C24B C 0.6616(6) 0.5955(5) 0.3251(5) 0.0235(11) Uani 0.5 1 d . . P B -2
H24B H 0.7713 0.6517 0.3607 0.028 Uiso 0.5 1 calc R U P B -2
C25B C 0.552(2) 0.6340(17) 0.1986(10) 0.026(3) Uani 0.5 1 d . U P B -2
C26B C 0.591(3) 0.741(2) 0.1479(17) 0.038(3) Uani 0.5 1 d . . P B -2
H26B H 0.6947 0.7949 0.1888 0.046 Uiso 0.5 1 calc R U P B -2
C27B C 0.4753(16) 0.7732(12) 0.0318(13) 0.046(3) Uani 0.5 1 d . . P B -2
H27B H 0.5025 0.8485 -0.0060 0.055 Uiso 0.5 1 calc R U P B -2
C28B C 0.319(3) 0.696(3) -0.030(2) 0.058(5) Uani 0.5 1 d . . P B -2
H28B H 0.2402 0.7231 -0.1055 0.070 Uiso 0.5 1 calc R U P B -2
C29B C 0.280(4) 0.572(3) 0.024(3) 0.036(5) Uani 0.5 1 d . . P B -2
H29B H 0.1803 0.5126 -0.0138 0.044 Uiso 0.5 1 calc R U P B -2
C30B C 0.409(3) 0.554(3) 0.1403(18) 0.032(4) Uani 0.5 1 d . . P B -2
Br1B Br 0.17630(10) 0.32903(8) 0.13999(7) 0.0374(2) Uani 0.5 1 d . . P B -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
C17A C30A 1.36(3) . ?
C17A C18A 1.418(9) . ?
C17A Br1A 1.908(5) . ?
C18A C23A 1.406(5) . ?
C18A C19A 1.422(8) . ?
C19A C20A 1.377(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.385(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.350(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.417(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(9) . ?
C24A C25A 1.353(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.45(3) . ?
C25A C30A 1.49(3) . ?
C26A C27A 1.345(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.37(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.25(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.39(4) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.200(5) . ?
C1B N1B 1.394(16) . ?
C1B C2B 1.521(16) . ?
C2B C3B 1.549(7) . ?
C2B C24B 1.575(8) . ?
C2B S2B 1.863(10) . ?
C3B C4B 1.494(14) . ?
C3B C17B 1.586(8) . ?
C3B S1B 1.844(11) . ?
C4B O2B 1.19(2) . ?
C4B N1B 1.39(2) . ?
C5B N1B 1.54(3) . ?
C5B C8B 1.60(4) . ?
C5B C6B 1.60(3) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.567(17) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.54(2) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.239(14) . ?
C9B N2B 1.364(18) . ?
C9B C10B 1.507(16) . ?
C10B C11B 1.334(7) . ?
C10B S1B 1.707(11) . ?
C11B C12B 1.543(15) . ?
C11B S2B 1.707(9) . ?
C12B O4B 1.22(2) . ?
C12B N2B 1.39(3) . ?
C13B N2B 1.39(4) . ?
C13B C16B 1.44(4) . ?
C13B C14B 1.49(3) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.53(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.52(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.491(9) . ?
C17B C30B 1.58(3) . ?
C17B Br1B 1.934(5) . ?
C18B C23B 1.406(5) . ?
C18B C19B 1.422(8) . ?
C19B C20B 1.377(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.385(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.350(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.417(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.511(9) . ?
C24B C25B 1.506(15) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.33(3) . ?
C25B C30B 1.35(3) . ?
C26B C27B 1.412(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.42(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.50(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.42(4) . ?
C29B H29B 0.9500 . ?

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
C30A C17A C18A 125.4(11) . . ?
C30A C17A Br1A 115.8(10) . . ?
C18A C17A Br1A 118.8(5) . . ?
C23A C18A C17A 117.2(6) . . ?
C23A C18A C19A 118.4(4) . . ?
C17A C18A C19A 124.2(7) . . ?
C20A C19A C18A 119.6(6) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C19A C20A C21A 120.7(5) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C22A C21A C20A 120.8(5) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 120.2(6) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C18A 120.5(6) . . ?
C24A C23A C22A 120.0(7) . . ?
C18A C23A C22A 119.5(4) . . ?
C25A C24A C23A 120.9(9) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C24A C25A C26A 122.0(14) . . ?
C24A C25A C30A 121.7(17) . . ?
C26A C25A C30A 116.3(16) . . ?
C27A C26A C25A 123.2(17) . . ?
C27A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
C26A C27A C28A 117.0(17) . . ?
C26A C27A H27A 121.5 . . ?
C28A C27A H27A 121.5 . . ?
C29A C28A C27A 123(2) . . ?
C29A C28A H28A 118.6 . . ?
C27A C28A H28A 118.6 . . ?
C28A C29A C30A 128(3) . . ?
C28A C29A H29A 116.1 . . ?
C30A C29A H29A 116.1 . . ?
C17A C30A C29A 133(2) . . ?
C17A C30A C25A 114.2(18) . . ?
C29A C30A C25A 113(2) . . ?
O1B C1B N1B 122.8(17) . . ?
O1B C1B C2B 128.7(14) . . ?
N1B C1B C2B 108.4(12) . . ?
C1B C2B C3B 105.1(6) . . ?
C1B C2B C24B 107.9(5) . . ?
C3B C2B C24B 110.2(4) . . ?
C1B C2B S2B 104.7(6) . . ?
C3B C2B S2B 120.6(5) . . ?
C24B C2B S2B 107.7(4) . . ?
C4B C3B C2B 104.1(6) . . ?
C4B C3B C17B 110.4(6) . . ?
C2B C3B C17B 108.5(5) . . ?
C4B C3B S1B 103.6(6) . . ?
C2B C3B S1B 119.5(5) . . ?
C17B C3B S1B 110.3(4) . . ?
O2B C4B N1B 121.4(15) . . ?
O2B C4B C3B 128.1(14) . . ?
N1B C4B C3B 110.3(9) . . ?
N1B C5B C8B 124.8(18) . . ?
N1B C5B C6B 117.1(18) . . ?
C8B C5B C6B 85.3(16) . . ?
N1B C5B H5B 109.1 . . ?
C8B C5B H5B 109.1 . . ?
C6B C5B H5B 109.1 . . ?
C7B C6B C5B 87.6(15) . . ?
C7B C6B H6C 114.0 . . ?
C5B C6B H6C 114.0 . . ?
C7B C6B H6D 114.0 . . ?
C5B C6B H6D 114.0 . . ?
H6C C6B H6D 111.2 . . ?
C8B C7B C6B 88.5(12) . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7D 113.9 . . ?
C6B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C7B C8B C5B 88.8(14) . . ?
C7B C8B H8C 113.9 . . ?
C5B C8B H8C 113.9 . . ?
C7B C8B H8D 113.9 . . ?
C5B C8B H8D 113.9 . . ?
H8C C8B H8D 111.1 . . ?
C4B N1B C1B 111.8(14) . . ?
C4B N1B C5B 125.7(16) . . ?
C1B N1B C5B 122.4(18) . . ?
O3B C9B N2B 129.0(17) . . ?
O3B C9B C10B 124.8(13) . . ?
N2B C9B C10B 105.7(13) . . ?
C11B C10B C9B 108.5(7) . . ?
C11B C10B S1B 127.9(5) . . ?
C9B C10B S1B 123.6(7) . . ?
C10B C11B C12B 108.4(7) . . ?
C10B C11B S2B 126.8(5) . . ?
C12B C11B S2B 124.7(7) . . ?
O4B C12B N2B 130.4(16) . . ?
O4B C12B C11B 125.7(15) . . ?
N2B C12B C11B 103.6(11) . . ?
N2B C13B C16B 116(2) . . ?
N2B C13B C14B 123(2) . . ?
C16B C13B C14B 92.6(18) . . ?
N2B C13B H13B 107.7 . . ?
C16B C13B H13B 107.7 . . ?
C14B C13B H13B 107.7 . . ?
C13B C14B C15B 86.2(17) . . ?
C13B C14B H14C 114.3 . . ?
C15B C14B H14C 114.3 . . ?
C13B C14B H14D 114.3 . . ?
C15B C14B H14D 114.3 . . ?
H14C C14B H14D 111.4 . . ?
C16B C15B C14B 87.7(15) . . ?
C16B C15B H15C 114.0 . . ?
C14B C15B H15C 114.0 . . ?
C16B C15B H15D 114.0 . . ?
C14B C15B H15D 114.0 . . ?
H15C C15B H15D 111.2 . . ?
C13B C16B C15B 88.6(17) . . ?
C13B C16B H16C 113.9 . . ?
C15B C16B H16C 113.9 . . ?
C13B C16B H16D 113.9 . . ?
C15B C16B H16D 113.9 . . ?
H16C C16B H16D 111.1 . . ?
C9B N2B C12B 113.6(16) . . ?
C9B N2B C13B 122(2) . . ?
C12B N2B C13B 124.5(17) . . ?
C10B S1B C3B 101.5(5) . . ?
C11B S2B C2B 101.6(4) . . ?
C18B C17B C30B 108.7(10) . . ?
C18B C17B C3B 105.2(5) . . ?
C30B C17B C3B 105.2(9) . . ?
C18B C17B Br1B 112.2(4) . . ?
C30B C17B Br1B 111.8(9) . . ?
C3B C17B Br1B 113.3(3) . . ?
C23B C18B C19B 118.4(4) . . ?
C23B C18B C17B 114.0(6) . . ?
C19B C18B C17B 127.5(6) . . ?
C20B C19B C18B 119.7(6) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C21B 120.8(5) . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B H20B 119.6 . . ?
C22B C21B C20B 120.8(5) . . ?
C22B C21B H21B 119.6 . . ?
C20B C21B H21B 119.6 . . ?
C21B C22B C23B 120.1(6) . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B H22B 119.9 . . ?
C18B C23B C22B 119.4(4) . . ?
C18B C23B C24B 112.7(6) . . ?
C22B C23B C24B 127.9(6) . . ?
C25B C24B C23B 111.1(7) . . ?
C25B C24B C2B 103.8(6) . . ?
C23B C24B C2B 105.0(4) . . ?
C25B C24B H24B 112.1 . . ?
C23B C24B H24B 112.1 . . ?
C2B C24B H24B 112.1 . . ?
C26B C25B C30B 121.9(16) . . ?
C26B C25B C24B 122.9(14) . . ?
C30B C25B C24B 115.2(15) . . ?
C25B C26B C27B 118.2(19) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B H26B 120.9 . . ?
C26B C27B C28B 121.8(17) . . ?
C26B C27B H27B 119.1 . . ?
C28B C27B H27B 119.1 . . ?
C27B C28B C29B 120(2) . . ?
C27B C28B H28B 120.2 . . ?
C29B C28B H28B 120.2 . . ?
C30B C29B C28B 111(2) . . ?
C30B C29B H29B 124.3 . . ?
C28B C29B H29B 124.3 . . ?
C25B C30B C29B 127(2) . . ?
C25B C30B C17B 112.3(15) . . ?
C29B C30B C17B 120(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
C30A C17A C18A C23A 1.7(15) . . . . ?
Br1A C17A C18A C23A -179.6(5) . . . . ?
C30A C17A C18A C19A 176.6(18) . . . . ?
Br1A C17A C18A C19A -4.7(16) . . . . ?
C23A C18A C19A C20A -8(3) . . . . ?
C17A C18A C19A C20A 176.9(17) . . . . ?
C18A C19A C20A C21A 7(4) . . . . ?
C19A C20A C21A C22A 1(4) . . . . ?
C20A C21A C22A C23A -7(4) . . . . ?
C17A C18A C23A C24A 0.4(10) . . . . ?
C19A C18A C23A C24A -174.8(14) . . . . ?
C17A C18A C23A C22A 177.6(16) . . . . ?
C19A C18A C23A C22A 2(2) . . . . ?
C21A C22A C23A C24A -178(2) . . . . ?
C21A C22A C23A C18A 5(3) . . . . ?
C18A C23A C24A C25A -3.2(11) . . . . ?
C22A C23A C24A C25A 179.7(17) . . . . ?
C23A C24A C25A C26A -175.8(13) . . . . ?
C23A C24A C25A C30A 4.0(15) . . . . ?
C24A C25A C26A C27A 179.6(15) . . . . ?
C30A C25A C26A C27A 0(3) . . . . ?
C25A C26A C27A C28A -4(3) . . . . ?
C26A C27A C28A C29A 6(3) . . . . ?
C27A C28A C29A C30A -3(4) . . . . ?
C18A C17A C30A C29A 173(2) . . . . ?
Br1A C17A C30A C29A -6(3) . . . . ?
C18A C17A C30A C25A -1(2) . . . . ?
Br1A C17A C30A C25A -179.7(10) . . . . ?
C28A C29A C30A C17A -175(2) . . . . ?
C28A C29A C30A C25A -2(4) . . . . ?
C24A C25A C30A C17A -2(2) . . . . ?
C26A C25A C30A C17A 177.9(16) . . . . ?
C24A C25A C30A C29A -176.9(18) . . . . ?
C26A C25A C30A C29A 3(3) . . . . ?
O1B C1B C2B C3B 172(2) . . . . ?
N1B C1B C2B C3B -2.9(11) . . . . ?
O1B C1B C2B C24B -71(2) . . . . ?
N1B C1B C2B C24B 114.7(10) . . . . ?
O1B C1B C2B S2B 44(2) . . . . ?
N1B C1B C2B S2B -130.8(10) . . . . ?
C1B C2B C3B C4B -0.9(8) . . . . ?
C24B C2B C3B C4B -116.9(6) . . . . ?
S2B C2B C3B C4B 116.8(6) . . . . ?
C1B C2B C3B C17B 116.8(6) . . . . ?
C24B C2B C3B C17B 0.8(6) . . . . ?
S2B C2B C3B C17B -125.6(5) . . . . ?
C1B C2B C3B S1B -115.7(6) . . . . ?
C24B C2B C3B S1B 128.3(5) . . . . ?
S2B C2B C3B S1B 1.9(6) . . . . ?
C2B C3B C4B O2B 179.5(13) . . . . ?
C17B C3B C4B O2B 63.2(15) . . . . ?
S1B C3B C4B O2B -54.9(15) . . . . ?
C2B C3B C4B N1B 4.4(12) . . . . ?
C17B C3B C4B N1B -111.9(11) . . . . ?
S1B C3B C4B N1B 130.0(10) . . . . ?
N1B C5B C6B C7B 150(2) . . . . ?
C8B C5B C6B C7B 22.8(14) . . . . ?
C5B C6B C7B C8B -23.7(16) . . . . ?
C6B C7B C8B C5B 23.7(15) . . . . ?
N1B C5B C8B C7B -143(2) . . . . ?
C6B C5B C8B C7B -23.2(14) . . . . ?
O2B C4B N1B C1B 177.9(13) . . . . ?
C3B C4B N1B C1B -6.7(17) . . . . ?
O2B C4B N1B C5B 2(3) . . . . ?
C3B C4B N1B C5B 177.6(16) . . . . ?
O1B C1B N1B C4B -169(2) . . . . ?
C2B C1B N1B C4B 5.9(16) . . . . ?
O1B C1B N1B C5B 7(3) . . . . ?
C2B C1B N1B C5B -178.2(15) . . . . ?
C8B C5B N1B C4B 51(3) . . . . ?
C6B C5B N1B C4B -53(3) . . . . ?
C8B C5B N1B C1B -125(2) . . . . ?
C6B C5B N1B C1B 131.3(19) . . . . ?
O3B C9B C10B C11B 169.6(17) . . . . ?
N2B C9B C10B C11B -3.6(12) . . . . ?
O3B C9B C10B S1B -12.2(19) . . . . ?
N2B C9B C10B S1B 174.6(10) . . . . ?
C9B C10B C11B C12B 1.3(8) . . . . ?
S1B C10B C11B C12B -176.9(6) . . . . ?
C9B C10B C11B S2B 177.3(7) . . . . ?
S1B C10B C11B S2B -0.8(9) . . . . ?
C10B C11B C12B O4B 176.0(12) . . . . ?
S2B C11B C12B O4B -0.1(16) . . . . ?
C10B C11B C12B N2B 1.4(11) . . . . ?
S2B C11B C12B N2B -174.7(10) . . . . ?
N2B C13B C14B C15B -141(2) . . . . ?
C16B C13B C14B C15B -17.1(16) . . . . ?
C13B C14B C15B C16B 16.1(15) . . . . ?
N2B C13B C16B C15B 147(2) . . . . ?
C14B C13B C16B C15B 17.2(15) . . . . ?
C14B C15B C16B C13B -16.7(15) . . . . ?
O3B C9B N2B C12B -168.1(19) . . . . ?
C10B C9B N2B C12B 4.7(17) . . . . ?
O3B C9B N2B C13B 12(3) . . . . ?
C10B C9B N2B C13B -175.5(19) . . . . ?
O4B C12B N2B C9B -178.2(14) . . . . ?
C11B C12B N2B C9B -3.9(16) . . . . ?
O4B C12B N2B C13B 2(3) . . . . ?
C11B C12B N2B C13B 176.3(19) . . . . ?
C16B C13B N2B C9B 131.9(19) . . . . ?
C14B C13B N2B C9B -115(2) . . . . ?
C16B C13B N2B C12B -48(3) . . . . ?
C14B C13B N2B C12B 64(3) . . . . ?
C11B C10B S1B C3B 38.1(8) . . . . ?
C9B C10B S1B C3B -139.7(6) . . . . ?
C4B C3B S1B C10B -150.0(6) . . . . ?
C2B C3B S1B C10B -34.9(6) . . . . ?
C17B C3B S1B C10B 91.8(5) . . . . ?
C10B C11B S2B C2B -35.9(9) . . . . ?
C12B C11B S2B C2B 139.5(6) . . . . ?
C1B C2B S2B C11B 150.0(6) . . . . ?
C3B C2B S2B C11B 32.2(7) . . . . ?
C24B C2B S2B C11B -95.3(5) . . . . ?
C4B C3B C17B C18B 171.2(7) . . . . ?
C2B C3B C17B C18B 57.7(5) . . . . ?
S1B C3B C17B C18B -74.9(6) . . . . ?
C4B C3B C17B C30B 56.5(11) . . . . ?
C2B C3B C17B C30B -57.0(10) . . . . ?
S1B C3B C17B C30B 170.4(10) . . . . ?
C4B C3B C17B Br1B -65.9(7) . . . . ?
C2B C3B C17B Br1B -179.4(3) . . . . ?
S1B C3B C17B Br1B 48.0(5) . . . . ?
C30B C17B C18B C23B 50.6(10) . . . . ?
C3B C17B C18B C23B -61.7(7) . . . . ?
Br1B C17B C18B C23B 174.7(4) . . . . ?
C30B C17B C18B C19B -131.8(18) . . . . ?
C3B C17B C18B C19B 115.9(16) . . . . ?
Br1B C17B C18B C19B -7.7(17) . . . . ?
C23B C18B C19B C20B 3(3) . . . . ?
C17B C18B C19B C20B -174.0(16) . . . . ?
C18B C19B C20B C21B -6(4) . . . . ?
C19B C20B C21B C22B 1(4) . . . . ?
C20B C21B C22B C23B 7(4) . . . . ?
C19B C18B C23B C22B 4(2) . . . . ?
C17B C18B C23B C22B -177.8(15) . . . . ?
C19B C18B C23B C24B -176.5(14) . . . . ?
C17B C18B C23B C24B 1.3(8) . . . . ?
C21B C22B C23B C18B -10(3) . . . . ?
C21B C22B C23B C24B 171.2(17) . . . . ?
C18B C23B C24B C25B -52.0(9) . . . . ?
C22B C23B C24B C25B 127.0(17) . . . . ?
C18B C23B C24B C2B 59.6(6) . . . . ?
C22B C23B C24B C2B -121.4(17) . . . . ?
C1B C2B C24B C25B -55.8(9) . . . . ?
C3B C2B C24B C25B 58.4(8) . . . . ?
S2B C2B C24B C25B -168.2(7) . . . . ?
C1B C2B C24B C23B -172.5(6) . . . . ?
C3B C2B C24B C23B -58.3(6) . . . . ?
S2B C2B C24B C23B 75.0(5) . . . . ?
C23B C24B C25B C26B -133.4(16) . . . . ?
C2B C24B C25B C26B 114.2(16) . . . . ?
C23B C24B C25B C30B 47.8(16) . . . . ?
C2B C24B C25B C30B -64.6(15) . . . . ?
C30B C25B C26B C27B 2(3) . . . . ?
C24B C25B C26B C27B -176.4(15) . . . . ?
C25B C26B C27B C28B 1(3) . . . . ?
C26B C27B C28B C29B -4(3) . . . . ?
C27B C28B C29B C30B 3(3) . . . . ?
C26B C25B C30B C29B -3(3) . . . . ?
C24B C25B C30B C29B 176(2) . . . . ?
C26B C25B C30B C17B -173.4(16) . . . . ?
C24B C25B C30B C17B 5(2) . . . . ?
C28B C29B C30B C25B 0(4) . . . . ?
C28B C29B C30B C17B 169.7(18) . . . . ?
C18B C17B C30B C25B -55.3(18) . . . . ?
C3B C17B C30B C25B 57.0(18) . . . . ?
Br1B C17B C30B C25B -179.6(13) . . . . ?
C18B C17B C30B C29B 133.6(19) . . . . ?
C3B C17B C30B C29B -114.2(19) . . . . ?
Br1B C17B C30B C29B 9(2) . . . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Crystallisation of starting materials from dichloromethane followed by thermal solid-state reaction'
####################################################################### 
# 
# 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_D4Br_26h
_database_code_depnum_ccdc_archive 'CCDC 1503012'
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-04-12 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         
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5950(2)
_cell_length_b                   9.7070(3)
_cell_length_c                   11.6561(3)
_cell_angle_alpha                94.7480(10)
_cell_angle_beta                 111.956(2)
_cell_angle_gamma                91.3750(10)
_cell_volume                     897.27(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9247
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19378
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4329
_reflns_number_gt                3576
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+0.4921P] 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         4329
_refine_ls_number_parameters     487
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_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
C17A C 0.4007(5) 0.4125(5) 0.1469(4) 0.0319(8) Uani 0.5 1 d . . P A -1
C18A C 0.5470(6) 0.3591(6) 0.2316(5) 0.0307(14) Uani 0.5 1 d D . P A -1
C19A C 0.5519(12) 0.2269(9) 0.2732(17) 0.052(5) Uani 0.5 1 d D . P A -1
H19A H 0.4515 0.1696 0.2488 0.063 Uiso 0.5 1 calc R U P A -1
C20A C 0.7025(14) 0.1803(7) 0.3496(13) 0.048(3) Uani 0.5 1 d D . P A -1
H20A H 0.7058 0.0905 0.3770 0.057 Uiso 0.5 1 calc R U P A -1
C21A C 0.8497(10) 0.2649(12) 0.386(2) 0.051(4) Uani 0.5 1 d D . P A -1
H21A H 0.9537 0.2300 0.4351 0.061 Uiso 0.5 1 calc R U P A -1
C22A C 0.8470(7) 0.3966(10) 0.3541(15) 0.035(3) Uani 0.5 1 d D . P A -1
H22A H 0.9474 0.4546 0.3837 0.043 Uiso 0.5 1 calc R U P A -1
C23A C 0.6961(7) 0.4463(5) 0.2770(5) 0.0314(12) Uani 0.5 1 d D . P A -1
C24A C 0.6962(6) 0.5802(5) 0.2425(4) 0.0342(9) Uani 0.5 1 d . . P A -1
H24A H 0.7964 0.6385 0.2763 0.041 Uiso 0.5 1 calc R U P A -1
C25A C 0.5487(14) 0.6299(12) 0.1578(6) 0.0340(18) Uani 0.5 1 d D . P A -1
C26A C 0.556(2) 0.7605(19) 0.118(2) 0.051(5) Uani 0.5 1 d D . P A -1
H26A H 0.6592 0.8144 0.1490 0.061 Uiso 0.5 1 calc R U P A -1
C27A C 0.4148(10) 0.8133(9) 0.0340(9) 0.058(2) Uani 0.5 1 d D . P A -1
H27A H 0.4167 0.9063 0.0145 0.070 Uiso 0.5 1 calc R U P A -1
C28A C 0.2691(10) 0.7255(9) -0.0213(9) 0.053(2) Uani 0.5 1 d D . P A -1
H28A H 0.1740 0.7568 -0.0846 0.064 Uiso 0.5 1 calc R U P A -1
C29A C 0.261(2) 0.5934(14) 0.0147(18) 0.054(5) Uani 0.5 1 d D . P A -1
H29A H 0.1602 0.5364 -0.0230 0.064 Uiso 0.5 1 calc R U P A -1
C30A C 0.4003(14) 0.5435(13) 0.1061(8) 0.0287(18) Uani 0.5 1 d D . P A -1
Br1A Br 0.19862(7) 0.29915(7) 0.08239(7) 0.05342(18) Uani 0.5 1 d . . P A -1
C1B C 0.4991(14) 0.7713(14) 0.3983(10) 0.0275(18) Uani 0.5 1 d . U P B -2
C2B C 0.5506(5) 0.6212(4) 0.4054(4) 0.0240(7) Uani 0.5 1 d . . P B -2
C3B C 0.3808(5) 0.5341(4) 0.3458(4) 0.0238(7) Uani 0.5 1 d . . P B -2
C4B C 0.2485(11) 0.6424(9) 0.3101(8) 0.0256(14) Uani 0.5 1 d . U P B -2
C5B C 0.2216(17) 0.9023(19) 0.3101(15) 0.0337(19) Uani 0.5 1 d D U P B -2
H5B H 0.3025 0.9853 0.3341 0.040 Uiso 0.5 1 calc R U P B -2
C6B C 0.1027(14) 0.9135(15) 0.1745(11) 0.043(2) Uani 0.5 1 d D U P B -2
H6C H 0.1556 0.9603 0.1247 0.052 Uiso 0.5 1 calc R U P B -2
H6D H 0.0425 0.8250 0.1300 0.052 Uiso 0.5 1 calc R U P B -2
C7B C -0.0009(17) 1.0078(15) 0.2270(12) 0.0388(19) Uani 0.5 1 d D U P B -2
H7C H -0.1238 0.9883 0.1852 0.047 Uiso 0.5 1 calc R U P B -2
H7D H 0.0297 1.1078 0.2325 0.047 Uiso 0.5 1 calc R U P B -2
C8B C 0.077(2) 0.944(2) 0.3513(11) 0.038(2) Uani 0.5 1 d D U P B -2
H8C H 0.1116 1.0120 0.4256 0.046 Uiso 0.5 1 calc R U P B -2
H8D H 0.0091 0.8643 0.3598 0.046 Uiso 0.5 1 calc R U P B -2
N1B N 0.3282(18) 0.7781(13) 0.3460(18) 0.033(2) Uani 0.5 1 d . U P B -2
O1B O 0.602(2) 0.876(2) 0.439(2) 0.032(2) Uani 0.5 1 d . . P B -2
O2B O 0.1013(16) 0.6153(16) 0.2621(15) 0.0376(18) Uani 0.5 1 d . . P B -2
C9B C 0.5266(14) 0.2276(15) 0.5785(11) 0.0280(19) Uani 0.5 1 d . U P B -2
C10B C 0.5023(5) 0.3703(4) 0.5390(3) 0.0242(7) Uani 0.5 1 d . . P B -2
C11B C 0.6505(5) 0.4447(4) 0.5897(4) 0.0250(7) Uani 0.5 1 d . . P B -2
C12B C 0.7817(12) 0.3531(10) 0.6624(8) 0.0297(15) Uani 0.5 1 d . U P B -2
C13B C 0.7565(19) 0.097(2) 0.6923(15) 0.037(2) Uani 0.5 1 d D U P B -2
H13B H 0.6659 0.0216 0.6529 0.045 Uiso 0.5 1 calc R U P B -2
C14B C 0.8532(13) 0.0817(13) 0.8308(11) 0.0378(18) Uani 0.5 1 d D U P B -2
H14C H 0.9000 0.1705 0.8820 0.045 Uiso 0.5 1 calc R U P B -2
H14D H 0.7906 0.0259 0.8687 0.045 Uiso 0.5 1 calc R U P B -2
C15B C 0.9804(18) 0.0017(17) 0.7936(12) 0.043(2) Uani 0.5 1 d D U P B -2
H15C H 0.9608 -0.1002 0.7861 0.052 Uiso 0.5 1 calc R U P B -2
H15D H 1.0989 0.0304 0.8457 0.052 Uiso 0.5 1 calc R U P B -2
C16B C 0.915(2) 0.065(2) 0.6678(12) 0.043(2) Uani 0.5 1 d D U P B -2
H16C H 0.9817 0.1477 0.6652 0.051 Uiso 0.5 1 calc R U P B -2
H16D H 0.8948 -0.0033 0.5949 0.051 Uiso 0.5 1 calc R U P B -2
N2B N 0.6971(17) 0.2309(15) 0.6565(17) 0.033(2) Uani 0.5 1 d . U P B -2
O3B O 0.430(2) 0.138(3) 0.558(3) 0.035(3) Uani 0.5 1 d . . P B -2
O4B O 0.9313(15) 0.3812(15) 0.7189(13) 0.0394(19) Uani 0.5 1 d . . P B -2
S1B S 0.3139(5) 0.4240(3) 0.4422(4) 0.0294(5) Uani 0.5 1 d . . P B -2
S2B S 0.6875(5) 0.6146(3) 0.5703(4) 0.0265(5) Uani 0.5 1 d . . P B -2
C17B C 0.3814(5) 0.4452(4) 0.2238(4) 0.0264(7) Uani 0.5 1 d . . P B -2
C18B C 0.5330(6) 0.3605(6) 0.2696(5) 0.0275(13) Uani 0.5 1 d D . P B -2
C19B C 0.5374(9) 0.2161(6) 0.2704(13) 0.031(3) Uani 0.5 1 d D . P B -2
H19B H 0.4361 0.1594 0.2343 0.037 Uiso 0.5 1 calc R U P B -2
C20B C 0.6887(12) 0.1562(7) 0.3235(13) 0.037(2) Uani 0.5 1 d D . P B -2
H20B H 0.6913 0.0585 0.3242 0.044 Uiso 0.5 1 calc R U P B -2
C21B C 0.8377(12) 0.2391(11) 0.3761(19) 0.044(3) Uani 0.5 1 d D . P B -2
H21B H 0.9409 0.1971 0.4141 0.052 Uiso 0.5 1 calc R U P B -2
C22B C 0.8379(7) 0.3790(9) 0.3738(15) 0.032(2) Uani 0.5 1 d D . P B -2
H22B H 0.9410 0.4336 0.4073 0.038 Uiso 0.5 1 calc R U P B -2
C23B C 0.6862(7) 0.4423(5) 0.3221(5) 0.0272(11) Uani 0.5 1 d D . P B -2
C24B C 0.6605(5) 0.5955(4) 0.3246(4) 0.0268(7) Uani 0.5 1 d . . P B -2
H24B H 0.7700 0.6515 0.3611 0.032 Uiso 0.5 1 calc R U P B -2
C25B C 0.5579(14) 0.6325(10) 0.1979(6) 0.0280(15) Uani 0.5 1 d . . P B -2
C26B C 0.586(3) 0.748(2) 0.143(2) 0.049(3) Uani 0.5 1 d . . P B -2
H26B H 0.6827 0.8082 0.1847 0.059 Uiso 0.5 1 calc R U P B -2
C27B C 0.4716(13) 0.7733(7) 0.0289(7) 0.0505(18) Uani 0.5 1 d . . P B -2
H27B H 0.4959 0.8464 -0.0124 0.061 Uiso 0.5 1 calc R U P B -2
C28B C 0.3215(12) 0.6939(9) -0.0270(7) 0.050(2) Uani 0.5 1 d . . P B -2
H28B H 0.2436 0.7156 -0.1050 0.060 Uiso 0.5 1 calc R U P B -2
C29B C 0.282(2) 0.5852(10) 0.0269(15) 0.040(3) Uani 0.5 1 d . . P B -2
H29B H 0.1776 0.5333 -0.0115 0.047 Uiso 0.5 1 calc R U P B -2
C30B C 0.4013(15) 0.5525(12) 0.1408(8) 0.0277(18) Uani 0.5 1 d . . P B -2
Br1B Br 0.17710(6) 0.32951(5) 0.13941(5) 0.03845(15) Uani 0.5 1 d . . P B -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
C17A C30A 1.394(14) . ?
C17A C18A 1.418(7) . ?
C17A Br1A 1.894(4) . ?
C18A C19A 1.404(6) . ?
C18A C23A 1.417(4) . ?
C19A C20A 1.381(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.361(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.397(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.392(7) . ?
C24A C25A 1.410(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(10) . ?
C25A C30A 1.408(9) . ?
C26A C27A 1.383(10) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.402(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.390(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(10) . ?
C29A H29A 0.9500 . ?
C1B O1B 1.27(2) . ?
C1B N1B 1.370(15) . ?
C1B C2B 1.532(14) . ?
C2B C3B 1.553(5) . ?
C2B C24B 1.574(6) . ?
C2B S2B 1.849(6) . ?
C3B C4B 1.532(10) . ?
C3B C17B 1.602(6) . ?
C3B S1B 1.841(6) . ?
C4B O2B 1.189(17) . ?
C4B N1B 1.425(12) . ?
C5B N1B 1.52(2) . ?
C5B C8B 1.541(7) . ?
C5B C6B 1.543(7) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.536(7) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.541(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B O3B 1.14(2) . ?
C9B N2B 1.404(12) . ?
C9B C10B 1.491(15) . ?
C10B C11B 1.348(6) . ?
C10B S1B 1.715(6) . ?
C11B C12B 1.495(11) . ?
C11B S2B 1.721(5) . ?
C12B O4B 1.217(18) . ?
C12B N2B 1.359(15) . ?
C13B N2B 1.45(2) . ?
C13B C16B 1.523(8) . ?
C13B C14B 1.537(8) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.525(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.545(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.504(7) . ?
C17B C30B 1.527(12) . ?
C17B Br1B 1.935(4) . ?
C18B C19B 1.404(6) . ?
C18B C23B 1.416(4) . ?
C19B C20B 1.381(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.395(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.397(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.508(6) . ?
C24B C25B 1.489(9) . ?
C24B H24B 1.0000 . ?
C25B C26B 1.389(18) . ?
C25B C30B 1.432(12) . ?
C26B C27B 1.376(17) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.387(13) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.368(13) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.408(15) . ?
C29B H29B 0.9500 . ?

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
C30A C17A C18A 122.8(6) . . ?
C30A C17A Br1A 118.4(5) . . ?
C18A C17A Br1A 118.7(4) . . ?
C19A C18A C23A 118.7(3) . . ?
C19A C18A C17A 124.2(5) . . ?
C23A C18A C17A 117.1(4) . . ?
C20A C19A C18A 120.1(5) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 121.1(4) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C23A 119.8(4) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 119.1(5) . . ?
C24A C23A C18A 120.9(4) . . ?
C22A C23A C18A 119.9(3) . . ?
C23A C24A C25A 120.4(6) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C26A C25A C30A 120.5(11) . . ?
C26A C25A C24A 119.2(9) . . ?
C30A C25A C24A 120.1(9) . . ?
C27A C26A C25A 121.4(13) . . ?
C27A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
C26A C27A C28A 118.0(10) . . ?
C26A C27A H27A 121.0 . . ?
C28A C27A H27A 121.0 . . ?
C29A C28A C27A 121.2(10) . . ?
C29A C28A H28A 119.4 . . ?
C27A C28A H28A 119.4 . . ?
C28A C29A C30A 120.6(13) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C17A C30A C29A 123.6(9) . . ?
C17A C30A C25A 118.4(10) . . ?
C29A C30A C25A 118.0(12) . . ?
O1B C1B N1B 124.4(15) . . ?
O1B C1B C2B 123.8(14) . . ?
N1B C1B C2B 111.7(9) . . ?
C1B C2B C3B 103.9(5) . . ?
C1B C2B C24B 108.3(4) . . ?
C3B C2B C24B 110.3(3) . . ?
C1B C2B S2B 104.2(5) . . ?
C3B C2B S2B 121.3(3) . . ?
C24B C2B S2B 108.1(3) . . ?
C4B C3B C2B 104.1(4) . . ?
C4B C3B C17B 110.4(4) . . ?
C2B C3B C17B 107.7(3) . . ?
C4B C3B S1B 104.3(4) . . ?
C2B C3B S1B 119.2(3) . . ?
C17B C3B S1B 110.7(3) . . ?
O2B C4B N1B 125.8(11) . . ?
O2B C4B C3B 124.2(10) . . ?
N1B C4B C3B 109.9(8) . . ?
N1B C5B C8B 126.8(15) . . ?
N1B C5B C6B 121.3(14) . . ?
C8B C5B C6B 88.4(4) . . ?
N1B C5B H5B 106.0 . . ?
C8B C5B H5B 106.0 . . ?
C6B C5B H5B 106.0 . . ?
C7B C6B C5B 87.3(4) . . ?
C7B C6B H6C 114.1 . . ?
C5B C6B H6C 114.1 . . ?
C7B C6B H6D 114.1 . . ?
C5B C6B H6D 114.1 . . ?
H6C C6B H6D 111.3 . . ?
C6B C7B C8B 88.7(4) . . ?
C6B C7B H7C 113.9 . . ?
C8B C7B H7C 113.9 . . ?
C6B C7B H7D 113.9 . . ?
C8B C7B H7D 113.9 . . ?
H7C C7B H7D 111.1 . . ?
C5B C8B C7B 87.2(4) . . ?
C5B C8B H8C 114.1 . . ?
C7B C8B H8C 114.1 . . ?
C5B C8B H8D 114.1 . . ?
C7B C8B H8D 114.1 . . ?
H8C C8B H8D 111.3 . . ?
C1B N1B C4B 110.4(11) . . ?
C1B N1B C5B 130.3(12) . . ?
C4B N1B C5B 118.9(12) . . ?
O3B C9B N2B 126.7(18) . . ?
O3B C9B C10B 129.1(16) . . ?
N2B C9B C10B 104.1(10) . . ?
C11B C10B C9B 108.8(5) . . ?
C11B C10B S1B 127.4(3) . . ?
C9B C10B S1B 123.8(5) . . ?
C10B C11B C12B 108.6(5) . . ?
C10B C11B S2B 126.4(3) . . ?
C12B C11B S2B 125.0(5) . . ?
O4B C12B N2B 126.5(11) . . ?
O4B C12B C11B 128.3(10) . . ?
N2B C12B C11B 105.1(8) . . ?
N2B C13B C16B 112.7(17) . . ?
N2B C13B C14B 118.4(15) . . ?
C16B C13B C14B 89.2(5) . . ?
N2B C13B H13B 111.6 . . ?
C16B C13B H13B 111.6 . . ?
C14B C13B H13B 111.6 . . ?
C15B C14B C13B 87.9(4) . . ?
C15B C14B H14C 114.0 . . ?
C13B C14B H14C 114.0 . . ?
C15B C14B H14D 114.0 . . ?
C13B C14B H14D 114.0 . . ?
H14C C14B H14D 111.2 . . ?
C14B C15B C16B 88.8(4) . . ?
C14B C15B H15C 113.8 . . ?
C16B C15B H15C 113.8 . . ?
C14B C15B H15D 113.8 . . ?
C16B C15B H15D 113.8 . . ?
H15C C15B H15D 111.1 . . ?
C13B C16B C15B 87.7(5) . . ?
C13B C16B H16C 114.0 . . ?
C15B C16B H16C 114.0 . . ?
C13B C16B H16D 114.0 . . ?
C15B C16B H16D 114.0 . . ?
H16C C16B H16D 111.2 . . ?
C12B N2B C9B 113.1(11) . . ?
C12B N2B C13B 131.3(14) . . ?
C9B N2B C13B 114.0(13) . . ?
C10B S1B C3B 101.7(3) . . ?
C11B S2B C2B 101.0(2) . . ?
C18B C17B C30B 111.8(6) . . ?
C18B C17B C3B 104.8(3) . . ?
C30B C17B C3B 104.8(4) . . ?
C18B C17B Br1B 111.7(3) . . ?
C30B C17B Br1B 110.8(5) . . ?
C3B C17B Br1B 112.5(3) . . ?
C19B C18B C23B 118.8(3) . . ?
C19B C18B C17B 128.0(4) . . ?
C23B C18B C17B 113.1(4) . . ?
C20B C19B C18B 120.1(5) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 120.0(5) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 121.2(4) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C23B 119.9(4) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B C18B 120.0(3) . . ?
C22B C23B C24B 127.1(5) . . ?
C18B C23B C24B 112.7(4) . . ?
C25B C24B C23B 110.6(5) . . ?
C25B C24B C2B 106.4(5) . . ?
C23B C24B C2B 105.0(3) . . ?
C25B C24B H24B 111.5 . . ?
C23B C24B H24B 111.5 . . ?
C2B C24B H24B 111.5 . . ?
C26B C25B C30B 119.0(12) . . ?
C26B C25B C24B 126.5(10) . . ?
C30B C25B C24B 113.4(7) . . ?
C27B C26B C25B 119.5(15) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 120.8(11) . . ?
C26B C27B H27B 119.6 . . ?
C28B C27B H27B 119.6 . . ?
C29B C28B C27B 122.0(9) . . ?
C29B C28B H28B 119.0 . . ?
C27B C28B H28B 119.0 . . ?
C28B C29B C30B 118.1(11) . . ?
C28B C29B H29B 121.0 . . ?
C30B C29B H29B 121.0 . . ?
C29B C30B C25B 120.2(10) . . ?
C29B C30B C17B 127.9(9) . . ?
C25B C30B C17B 111.7(8) . . ?

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
C30A C17A C18A C19A -179.1(12) . . . . ?
Br1A C17A C18A C19A -1.1(12) . . . . ?
C30A C17A C18A C23A 1.4(8) . . . . ?
Br1A C17A C18A C23A 179.4(4) . . . . ?
C23A C18A C19A C20A -5(2) . . . . ?
C17A C18A C19A C20A 175.8(12) . . . . ?
C18A C19A C20A C21A 1(3) . . . . ?
C19A C20A C21A C22A 4(3) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C21A C22A C23A C24A -178.6(15) . . . . ?
C21A C22A C23A C18A -1(2) . . . . ?
C19A C18A C23A C24A -177.4(11) . . . . ?
C17A C18A C23A C24A 2.1(8) . . . . ?
C19A C18A C23A C22A 4.8(15) . . . . ?
C17A C18A C23A C22A -175.7(10) . . . . ?
C22A C23A C24A C25A 175.4(10) . . . . ?
C18A C23A C24A C25A -2.4(9) . . . . ?
C23A C24A C25A C26A -175.3(15) . . . . ?
C23A C24A C25A C30A -0.8(10) . . . . ?
C30A C25A C26A C27A 5(3) . . . . ?
C24A C25A C26A C27A 179.4(17) . . . . ?
C25A C26A C27A C28A -7(3) . . . . ?
C26A C27A C28A C29A 6(2) . . . . ?
C27A C28A C29A C30A -1(3) . . . . ?
C18A C17A C30A C29A 174.4(13) . . . . ?
Br1A C17A C30A C29A -3.7(15) . . . . ?
C18A C17A C30A C25A -4.5(10) . . . . ?
Br1A C17A C30A C25A 177.5(6) . . . . ?
C28A C29A C30A C17A 179.7(13) . . . . ?
C28A C29A C30A C25A -1(2) . . . . ?
C26A C25A C30A C17A 178.5(16) . . . . ?
C24A C25A C30A C17A 4.1(12) . . . . ?
C26A C25A C30A C29A 0(2) . . . . ?
C24A C25A C30A C29A -174.8(13) . . . . ?
O1B C1B C2B C3B 179.0(15) . . . . ?
N1B C1B C2B C3B 0.9(12) . . . . ?
O1B C1B C2B C24B -63.7(16) . . . . ?
N1B C1B C2B C24B 118.2(11) . . . . ?
O1B C1B C2B S2B 51.1(16) . . . . ?
N1B C1B C2B S2B -126.9(11) . . . . ?
C1B C2B C3B C4B 0.1(6) . . . . ?
C24B C2B C3B C4B -115.7(4) . . . . ?
S2B C2B C3B C4B 116.5(4) . . . . ?
C1B C2B C3B C17B 117.3(5) . . . . ?
C24B C2B C3B C17B 1.5(4) . . . . ?
S2B C2B C3B C17B -126.3(3) . . . . ?
C1B C2B C3B S1B -115.5(5) . . . . ?
C24B C2B C3B S1B 128.7(3) . . . . ?
S2B C2B C3B S1B 0.9(4) . . . . ?
C2B C3B C4B O2B -179.5(9) . . . . ?
C17B C3B C4B O2B 65.1(10) . . . . ?
S1B C3B C4B O2B -53.9(10) . . . . ?
C2B C3B C4B N1B -1.0(11) . . . . ?
C17B C3B C4B N1B -116.4(10) . . . . ?
S1B C3B C4B N1B 124.6(10) . . . . ?
N1B C5B C6B C7B 154.9(16) . . . . ?
C8B C5B C6B C7B 21.7(10) . . . . ?
C5B C6B C7B C8B -21.7(9) . . . . ?
N1B C5B C8B C7B -150.6(16) . . . . ?
C6B C5B C8B C7B -21.7(9) . . . . ?
C6B C7B C8B C5B 21.8(10) . . . . ?
O1B C1B N1B C4B -179.7(16) . . . . ?
C2B C1B N1B C4B -1.7(18) . . . . ?
O1B C1B N1B C5B 8(3) . . . . ?
C2B C1B N1B C5B -174.1(17) . . . . ?
O2B C4B N1B C1B -179.8(12) . . . . ?
C3B C4B N1B C1B 1.7(17) . . . . ?
O2B C4B N1B C5B -6(2) . . . . ?
C3B C4B N1B C5B 175.1(14) . . . . ?
C8B C5B N1B C1B -126(2) . . . . ?
C6B C5B N1B C1B 119.6(19) . . . . ?
C8B C5B N1B C4B 62(2) . . . . ?
C6B C5B N1B C4B -52(2) . . . . ?
O3B C9B C10B C11B 176.6(18) . . . . ?
N2B C9B C10B C11B 1.4(11) . . . . ?
O3B C9B C10B S1B -4(2) . . . . ?
N2B C9B C10B S1B -179.7(10) . . . . ?
C9B C10B C11B C12B 1.7(6) . . . . ?
S1B C10B C11B C12B -177.1(4) . . . . ?
C9B C10B C11B S2B 179.3(5) . . . . ?
S1B C10B C11B S2B 0.5(6) . . . . ?
C10B C11B C12B O4B 178.0(9) . . . . ?
S2B C11B C12B O4B 0.4(11) . . . . ?
C10B C11B C12B N2B -4.3(11) . . . . ?
S2B C11B C12B N2B 178.1(10) . . . . ?
N2B C13B C14B C15B -134.6(17) . . . . ?
C16B C13B C14B C15B -19.1(11) . . . . ?
C13B C14B C15B C16B 18.8(11) . . . . ?
N2B C13B C16B C15B 139.5(15) . . . . ?
C14B C13B C16B C15B 18.8(10) . . . . ?
C14B C15B C16B C13B -19.0(11) . . . . ?
O4B C12B N2B C9B -176.8(11) . . . . ?
C11B C12B N2B C9B 5.4(17) . . . . ?
O4B C12B N2B C13B -13(3) . . . . ?
C11B C12B N2B C13B 169.6(19) . . . . ?
O3B C9B N2B C12B -179.8(19) . . . . ?
C10B C9B N2B C12B -4.4(17) . . . . ?
O3B C9B N2B C13B 13(3) . . . . ?
C10B C9B N2B C13B -171.4(14) . . . . ?
C16B C13B N2B C12B -36(3) . . . . ?
C14B C13B N2B C12B 66(3) . . . . ?
C16B C13B N2B C9B 128.2(15) . . . . ?
C14B C13B N2B C9B -129.7(15) . . . . ?
C11B C10B S1B C3B 37.7(5) . . . . ?
C9B C10B S1B C3B -140.9(5) . . . . ?
C4B C3B S1B C10B -150.4(4) . . . . ?
C2B C3B S1B C10B -34.9(4) . . . . ?
C17B C3B S1B C10B 90.9(3) . . . . ?
C10B C11B S2B C2B -37.4(5) . . . . ?
C12B C11B S2B C2B 139.8(5) . . . . ?
C1B C2B S2B C11B 150.0(4) . . . . ?
C3B C2B S2B C11B 33.8(4) . . . . ?
C24B C2B S2B C11B -95.0(3) . . . . ?
C4B C3B C17B C18B 171.1(4) . . . . ?
C2B C3B C17B C18B 58.0(4) . . . . ?
S1B C3B C17B C18B -74.0(4) . . . . ?
C4B C3B C17B C30B 53.2(6) . . . . ?
C2B C3B C17B C30B -59.9(6) . . . . ?
S1B C3B C17B C30B 168.1(5) . . . . ?
C4B C3B C17B Br1B -67.3(4) . . . . ?
C2B C3B C17B Br1B 179.6(2) . . . . ?
S1B C3B C17B Br1B 47.7(3) . . . . ?
C30B C17B C18B C19B -132.9(10) . . . . ?
C3B C17B C18B C19B 114.1(9) . . . . ?
Br1B C17B C18B C19B -8.1(10) . . . . ?
C30B C17B C18B C23B 49.9(6) . . . . ?
C3B C17B C18B C23B -63.1(5) . . . . ?
Br1B C17B C18B C23B 174.7(4) . . . . ?
C23B C18B C19B C20B 1.1(17) . . . . ?
C17B C18B C19B C20B -176.0(10) . . . . ?
C18B C19B C20B C21B 0(2) . . . . ?
C19B C20B C21B C22B -1(3) . . . . ?
C20B C21B C22B C23B 2(3) . . . . ?
C21B C22B C23B C18B -1(2) . . . . ?
C21B C22B C23B C24B 172.5(14) . . . . ?
C19B C18B C23B C22B -0.2(13) . . . . ?
C17B C18B C23B C22B 177.2(9) . . . . ?
C19B C18B C23B C24B -175.0(8) . . . . ?
C17B C18B C23B C24B 2.5(6) . . . . ?
C22B C23B C24B C25B 130.9(11) . . . . ?
C18B C23B C24B C25B -54.7(7) . . . . ?
C22B C23B C24B C2B -114.7(10) . . . . ?
C18B C23B C24B C2B 59.7(5) . . . . ?
C1B C2B C24B C25B -55.4(7) . . . . ?
C3B C2B C24B C25B 57.7(5) . . . . ?
S2B C2B C24B C25B -167.6(4) . . . . ?
C1B C2B C24B C23B -172.7(6) . . . . ?
C3B C2B C24B C23B -59.6(4) . . . . ?
S2B C2B C24B C23B 75.1(3) . . . . ?
C23B C24B C25B C26B -137.9(18) . . . . ?
C2B C24B C25B C26B 108.5(18) . . . . ?
C23B C24B C25B C30B 54.0(9) . . . . ?
C2B C24B C25B C30B -59.5(9) . . . . ?
C30B C25B C26B C27B -7(3) . . . . ?
C24B C25B C26B C27B -174.9(16) . . . . ?
C25B C26B C27B C28B 6(3) . . . . ?
C26B C27B C28B C29B -2(2) . . . . ?
C27B C28B C29B C30B -1.7(19) . . . . ?
C28B C29B C30B C25B 0.5(19) . . . . ?
C28B C29B C30B C17B 174.4(10) . . . . ?
C26B C25B C30B C29B 4(2) . . . . ?
C24B C25B C30B C29B 173.1(10) . . . . ?
C26B C25B C30B C17B -170.8(16) . . . . ?
C24B C25B C30B C17B -1.7(11) . . . . ?
C18B C17B C30B C29B 135.3(11) . . . . ?
C3B C17B C30B C29B -111.6(11) . . . . ?
Br1B C17B C30B C29B 10.0(13) . . . . ?
C18B C17B C30B C25B -50.3(9) . . . . ?
C3B C17B C30B C25B 62.7(9) . . . . ?
Br1B C17B C30B C25B -175.7(7) . . . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 'Thermal solid-state reacttion'
