# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CT_complex
_database_code_depnum_ccdc_archive 'CCDC 1409360'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         'C14 H10 N2 O4 S2, C14 H9 Br'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.8529(5)
_cell_length_b                   13.5669(4)
_cell_length_c                   14.6676(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.7130(10)
_cell_angle_gamma                90
_cell_volume                     2436.40(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9356
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.899
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.8992
_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            85876
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         27.991
_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             5873
_reflns_number_gt                4953
_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)+(0.0384P)²+1.1351P] 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         5873
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.17821(13) 0.32205(10) 0.03647(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.20422(12) 0.31740(10) 0.14286(10) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.31338(12) 0.31498(10) 0.18123(10) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.36399(13) 0.31389(11) 0.10171(11) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.13286(12) 0.31739(11) 0.39215(11) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.18327(12) 0.31468(10) 0.31270(10) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.29218(12) 0.31316(10) 0.35108(10) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.31846(12) 0.31594(10) 0.45766(11) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.28918(15) 0.31665(12) -0.07934(12) 0.0291(4) Uani 1 1 d . . . . .
H9A H 0.3618 0.3430 -0.0769 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2331 0.3602 -0.1215 0.035 Uiso 1 1 calc R U . . .
C10 C 0.27695(16) 0.21568(13) -0.12093(12) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.3314 0.1682 -0.0922 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1964(2) 0.18864(17) -0.19403(15) 0.0477(5) Uani 1 1 d . . . . .
H11A H 0.1407 0.2345 -0.2243 0.057 Uiso 1 1 calc R U . . .
H11B H 0.1931 0.1230 -0.2173 0.057 Uiso 1 1 calc R U . . .
C12 C 0.20633(15) 0.31985(12) 0.57266(11) 0.0261(3) Uani 1 1 d . . . . .
H12A H 0.2733 0.2932 0.6192 0.031 Uiso 1 1 calc R U . . .
H12B H 0.1444 0.2773 0.5743 0.031 Uiso 1 1 calc R U . . .
C13 C 0.18680(14) 0.42224(12) 0.60176(12) 0.0262(3) Uani 1 1 d . . . . .
H13 H 0.2397 0.4716 0.6029 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1004(2) 0.44681(15) 0.62560(17) 0.0466(5) Uani 1 1 d . . . . .
H14A H 0.0465 0.3987 0.6250 0.056 Uiso 1 1 calc R U . . .
H14B H 0.0915 0.5128 0.6436 0.056 Uiso 1 1 calc R U . . .
N1 N 0.27805(11) 0.31811(10) 0.01734(9) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.21847(11) 0.31666(9) 0.47656(9) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.08949(9) 0.32927(9) -0.02215(8) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.45986(9) 0.30934(9) 0.10890(9) 0.0304(3) Uani 1 1 d . . . . .
O3 O 0.03651(9) 0.31994(9) 0.38451(9) 0.0298(3) Uani 1 1 d . . . . .
O4 O 0.40752(9) 0.31741(9) 0.51632(8) 0.0278(2) Uani 1 1 d . . . . .
S1 S 0.09885(3) 0.31435(3) 0.19449(3) 0.01924(8) Uani 1 1 d . . . . .
S2 S 0.39791(3) 0.31060(3) 0.29956(3) 0.01882(8) Uani 1 1 d . . . . .
C15 C 0.37984(12) 0.56524(10) 0.19925(11) 0.0183(3) Uani 1 1 d . . . . .
C16 C 0.32859(12) 0.56635(10) 0.10020(11) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.38485(13) 0.56772(11) 0.02983(12) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.4624 0.5664 0.0498 0.027 Uiso 1 1 calc R U . . .
C18 C 0.32942(15) 0.57092(11) -0.06527(12) 0.0270(3) Uani 1 1 d . . . . .
H18 H 0.3688 0.5717 -0.1106 0.032 Uiso 1 1 calc R U . . .
C19 C 0.21313(15) 0.57316(12) -0.09770(12) 0.0287(4) Uani 1 1 d . . . . .
H19 H 0.1754 0.5759 -0.1643 0.034 Uiso 1 1 calc R U . . .
C20 C 0.15643(14) 0.57136(11) -0.03364(12) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.0789 0.5726 -0.0560 0.029 Uiso 1 1 calc R U . . .
C21 C 0.21084(12) 0.56765(10) 0.06674(11) 0.0187(3) Uani 1 1 d . . . . .
C22 C 0.15237(12) 0.56666(10) 0.13275(11) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.0748 0.5675 0.1102 0.024 Uiso 1 1 calc R U . . .
C23 C 0.20481(12) 0.56447(10) 0.23080(11) 0.0188(3) Uani 1 1 d . . . . .
C24 C 0.14372(13) 0.56406(11) 0.29743(12) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.0662 0.5633 0.2744 0.028 Uiso 1 1 calc R U . . .
C25 C 0.19481(15) 0.56474(11) 0.39341(13) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.1529 0.5642 0.4367 0.032 Uiso 1 1 calc R U . . .
C26 C 0.31058(15) 0.56622(11) 0.42895(12) 0.0263(3) Uani 1 1 d . . . . .
H26 H 0.3456 0.5677 0.4961 0.032 Uiso 1 1 calc R U . . .
C27 C 0.37237(13) 0.56547(11) 0.36778(11) 0.0224(3) Uani 1 1 d . . . . .
H27 H 0.4498 0.5656 0.3929 0.027 Uiso 1 1 calc R U . . .
C28 C 0.32211(12) 0.56451(10) 0.26674(11) 0.0180(3) Uani 1 1 d . . . . .
Br1 Br 0.53496(2) 0.56656(2) 0.24454(2) 0.02809(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2052(19) . ?
C1 N1 1.396(2) . ?
C1 C2 1.494(2) . ?
C2 C3 1.344(2) . ?
C2 S1 1.7418(15) . ?
C3 C4 1.498(2) . ?
C3 S2 1.7461(15) . ?
C4 O2 1.2059(19) . ?
C4 N1 1.387(2) . ?
C5 O3 1.2095(19) . ?
C5 N2 1.384(2) . ?
C5 C6 1.496(2) . ?
C6 C7 1.341(2) . ?
C6 S1 1.7433(15) . ?
C7 C8 1.496(2) . ?
C7 S2 1.7447(15) . ?
C8 O4 1.2048(18) . ?
C8 N2 1.395(2) . ?
C9 N1 1.468(2) . ?
C9 C10 1.488(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.296(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C12 N2 1.465(2) . ?
C12 C13 1.497(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.305(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.401(2) . ?
C15 C28 1.406(2) . ?
C15 Br1 1.9002(15) . ?
C16 C17 1.429(2) . ?
C16 C21 1.442(2) . ?
C17 C18 1.360(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.424(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.426(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.428(2) . ?
C23 C28 1.438(2) . ?
C24 C25 1.360(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.425(2) . ?
C27 H27 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 126.01(15) . . ?
O1 C1 C2 127.66(15) . . ?
N1 C1 C2 106.32(13) . . ?
C3 C2 C1 108.16(13) . . ?
C3 C2 S1 131.93(12) . . ?
C1 C2 S1 119.90(11) . . ?
C2 C3 C4 108.63(13) . . ?
C2 C3 S2 132.20(12) . . ?
C4 C3 S2 119.16(11) . . ?
O2 C4 N1 126.54(15) . . ?
O2 C4 C3 127.33(15) . . ?
N1 C4 C3 106.12(13) . . ?
O3 C5 N2 126.60(15) . . ?
O3 C5 C6 127.03(15) . . ?
N2 C5 C6 106.37(12) . . ?
C7 C6 C5 108.52(13) . . ?
C7 C6 S1 132.22(12) . . ?
C5 C6 S1 119.26(11) . . ?
C6 C7 C8 108.26(13) . . ?
C6 C7 S2 132.06(12) . . ?
C8 C7 S2 119.68(11) . . ?
O4 C8 N2 126.20(14) . . ?
O4 C8 C7 127.60(14) . . ?
N2 C8 C7 106.21(12) . . ?
N1 C9 C10 112.28(13) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 123.89(19) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
N2 C12 C13 112.21(13) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 122.94(17) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C4 N1 C1 110.71(13) . . ?
C4 N1 C9 125.18(14) . . ?
C1 N1 C9 124.09(14) . . ?
C5 N2 C8 110.62(13) . . ?
C5 N2 C12 124.90(13) . . ?
C8 N2 C12 124.44(13) . . ?
C2 S1 C6 95.82(7) . . ?
C7 S2 C3 95.67(7) . . ?
C16 C15 C28 123.22(14) . . ?
C16 C15 Br1 118.34(11) . . ?
C28 C15 Br1 118.44(11) . . ?
C15 C16 C17 124.58(14) . . ?
C15 C16 C21 117.81(13) . . ?
C17 C16 C21 117.60(14) . . ?
C18 C17 C16 121.24(15) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.81(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.99(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.27(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 121.24(14) . . ?
C22 C21 C16 119.67(14) . . ?
C20 C21 C16 119.08(14) . . ?
C23 C22 C21 121.62(14) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.90(14) . . ?
C22 C23 C28 120.22(14) . . ?
C24 C23 C28 118.86(14) . . ?
C25 C24 C23 121.03(15) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.15(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.81(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.83(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C15 C28 C27 124.24(14) . . ?
C15 C28 C23 117.45(14) . . ?
C27 C28 C23 118.31(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 -176.66(15) . . . . ?
N1 C1 C2 C3 2.32(16) . . . . ?
O1 C1 C2 S1 4.2(2) . . . . ?
N1 C1 C2 S1 -176.82(10) . . . . ?
C1 C2 C3 C4 -2.22(15) . . . . ?
S1 C2 C3 C4 176.78(11) . . . . ?
C1 C2 C3 S2 179.28(11) . . . . ?
S1 C2 C3 S2 -1.7(2) . . . . ?
C2 C3 C4 O2 -178.03(15) . . . . ?
S2 C3 C4 O2 0.7(2) . . . . ?
C2 C3 C4 N1 1.35(16) . . . . ?
S2 C3 C4 N1 -179.92(10) . . . . ?
O3 C5 C6 C7 179.47(15) . . . . ?
N2 C5 C6 C7 -0.39(16) . . . . ?
O3 C5 C6 S1 -0.4(2) . . . . ?
N2 C5 C6 S1 179.78(10) . . . . ?
C5 C6 C7 C8 -0.62(15) . . . . ?
S1 C6 C7 C8 179.18(11) . . . . ?
C5 C6 C7 S2 -179.55(11) . . . . ?
S1 C6 C7 S2 0.3(2) . . . . ?
C6 C7 C8 O4 -178.51(15) . . . . ?
S2 C7 C8 O4 0.6(2) . . . . ?
C6 C7 C8 N2 1.41(15) . . . . ?
S2 C7 C8 N2 -179.51(10) . . . . ?
N1 C9 C10 C11 113.3(2) . . . . ?
N2 C12 C13 C14 121.7(2) . . . . ?
O2 C4 N1 C1 179.56(15) . . . . ?
C3 C4 N1 C1 0.17(16) . . . . ?
O2 C4 N1 C9 0.7(2) . . . . ?
C3 C4 N1 C9 -178.66(13) . . . . ?
O1 C1 N1 C4 177.53(15) . . . . ?
C2 C1 N1 C4 -1.46(16) . . . . ?
O1 C1 N1 C9 -3.6(2) . . . . ?
C2 C1 N1 C9 177.39(13) . . . . ?
C10 C9 N1 C4 94.96(18) . . . . ?
C10 C9 N1 C1 -83.7(2) . . . . ?
O3 C5 N2 C8 -178.54(15) . . . . ?
C6 C5 N2 C8 1.32(16) . . . . ?
O3 C5 N2 C12 -0.6(2) . . . . ?
C6 C5 N2 C12 179.24(13) . . . . ?
O4 C8 N2 C5 178.24(14) . . . . ?
C7 C8 N2 C5 -1.68(15) . . . . ?
O4 C8 N2 C12 0.3(2) . . . . ?
C7 C8 N2 C12 -179.61(13) . . . . ?
C13 C12 N2 C5 -80.56(19) . . . . ?
C13 C12 N2 C8 97.08(18) . . . . ?
C3 C2 S1 C6 3.39(15) . . . . ?
C1 C2 S1 C6 -177.71(11) . . . . ?
C7 C6 S1 C2 -2.70(15) . . . . ?
C5 C6 S1 C2 177.08(11) . . . . ?
C6 C7 S2 C3 1.92(15) . . . . ?
C8 C7 S2 C3 -176.91(11) . . . . ?
C2 C3 S2 C7 -1.22(15) . . . . ?
C4 C3 S2 C7 -179.60(11) . . . . ?
C28 C15 C16 C17 179.60(13) . . . . ?
Br1 C15 C16 C17 0.46(19) . . . . ?
C28 C15 C16 C21 0.5(2) . . . . ?
Br1 C15 C16 C21 -178.59(10) . . . . ?
C15 C16 C17 C18 -178.54(14) . . . . ?
C21 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 C22 179.44(14) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C15 C16 C21 C22 -0.71(19) . . . . ?
C17 C16 C21 C22 -179.83(13) . . . . ?
C15 C16 C21 C20 178.40(13) . . . . ?
C17 C16 C21 C20 -0.72(19) . . . . ?
C20 C21 C22 C23 -179.07(13) . . . . ?
C16 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C24 179.63(13) . . . . ?
C21 C22 C23 C28 0.9(2) . . . . ?
C22 C23 C24 C25 -178.12(14) . . . . ?
C28 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C16 C15 C28 C27 -178.62(13) . . . . ?
Br1 C15 C28 C27 0.51(19) . . . . ?
C16 C15 C28 C23 0.3(2) . . . . ?
Br1 C15 C28 C23 179.43(10) . . . . ?
C26 C27 C28 C15 178.98(14) . . . . ?
C26 C27 C28 C23 0.1(2) . . . . ?
C22 C23 C28 C15 -1.00(19) . . . . ?
C24 C23 C28 C15 -179.80(13) . . . . ?
C22 C23 C28 C27 177.99(13) . . . . ?
C24 C23 C28 C27 -0.82(19) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.065


_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_6days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409361'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.094(C28 H20 Br N2 O4 S2), 0.906(C14 H10 N2 O4 S2), 0.906(C14 H9 Br)'
_chemical_formula_sum            'C28 H19.09 Br N2 O4 S2'
_chemical_formula_weight         591.58

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                   12.8561(4)
_cell_length_b                   13.6180(4)
_cell_length_c                   14.6351(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.9060(10)
_cell_angle_gamma                90
_cell_volume                     2438.12(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.8993
_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            86184
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         27.999
_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             5879
_reflns_number_gt                4508
_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)+(0.0397P)²+1.4663P] 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         5879
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.17650(18) 0.32318(15) 0.03609(16) 0.0261(5) Uani 0.906(1) 1 d . . P A 1
C2A C 0.20284(16) 0.31765(14) 0.14318(15) 0.0220(4) Uani 0.906(1) 1 d . . P A 1
C3A C 0.31212(16) 0.31504(14) 0.18161(14) 0.0220(4) Uani 0.906(1) 1 d . . P A 1
C4A C 0.36223(18) 0.31470(15) 0.10167(16) 0.0262(5) Uani 0.906(1) 1 d . . P A 1
C5A C 0.13215(17) 0.31739(16) 0.39289(16) 0.0248(4) Uani 0.906(1) 1 d . . P A 1
C6A C 0.18232(16) 0.31437(14) 0.31291(15) 0.0211(4) Uani 0.906(1) 1 d . . P A 1
C7A C 0.29132(16) 0.31270(14) 0.35128(14) 0.0197(4) Uani 0.906(1) 1 d . . P A 1
C8A C 0.31824(17) 0.31548(14) 0.45838(15) 0.0218(4) Uani 0.906(1) 1 d . . P A 1
C9A C 0.2874(2) 0.31824(17) -0.07968(16) 0.0321(5) Uani 0.906(1) 1 d . . P A 1
H9A H 0.3597 0.3454 -0.0771 0.039 Uiso 0.906(1) 1 calc R U P A 1
H9B H 0.2306 0.3607 -0.1225 0.039 Uiso 0.906(1) 1 calc R U P A 1
C10A C 0.2770(2) 0.21745(19) -0.12044(17) 0.0366(6) Uani 0.906(1) 1 d . . P A 1
H10A H 0.3325 0.1709 -0.0917 0.044 Uiso 0.906(1) 1 calc R U P A 1
C11A C 0.1959(3) 0.1899(2) -0.1934(2) 0.0542(8) Uani 0.906(1) 1 d . . P A 1
H11A H 0.1394 0.2351 -0.2234 0.065 Uiso 0.906(1) 1 calc R U P A 1
H11B H 0.1930 0.1246 -0.2168 0.065 Uiso 0.906(1) 1 calc R U P A 1
C12A C 0.2067(2) 0.32036(16) 0.57367(16) 0.0300(5) Uani 0.906(1) 1 d . . P A 1
H12A H 0.2740 0.2947 0.6208 0.036 Uiso 0.906(1) 1 calc R U P A 1
H12B H 0.1450 0.2778 0.5757 0.036 Uiso 0.906(1) 1 calc R U P A 1
C13A C 0.1863(2) 0.42273(17) 0.60085(16) 0.0308(5) Uani 0.906(1) 1 d . . P A 1
H13A H 0.2374 0.4725 0.5992 0.037 Uiso 0.906(1) 1 calc R U P A 1
C14A C 0.1021(3) 0.4462(2) 0.6265(3) 0.0560(9) Uani 0.906(1) 1 d . . P A 1
H14A H 0.0499 0.3975 0.6286 0.067 Uiso 0.906(1) 1 calc R U P A 1
H14B H 0.0922 0.5122 0.6432 0.067 Uiso 0.906(1) 1 calc R U P A 1
N1A N 0.27610(15) 0.32009(14) 0.01685(13) 0.0282(4) Uani 0.906(1) 1 d . . P A 1
N2A N 0.21852(15) 0.31677(14) 0.47733(13) 0.0269(4) Uani 0.906(1) 1 d . . P A 1
O1A O 0.08754(14) 0.33097(13) -0.02245(12) 0.0352(4) Uani 0.906(1) 1 d . . P A
1
O2A O 0.45809(13) 0.31000(13) 0.10833(13) 0.0361(4) Uani 0.906(1) 1 d . . P A 1
O3A O 0.03609(13) 0.32043(15) 0.38526(14) 0.0354(4) Uani 0.906(1) 1 d . . P A 1
O4A O 0.40746(13) 0.31678(11) 0.51721(11) 0.0296(4) Uani 0.906(1) 1 d . . P A 1
S1A S 0.09763(8) 0.31422(7) 0.19435(5) 0.02216(17) Uani 0.906(1) 1 d . . P A 1
S2A S 0.39682(6) 0.30959(5) 0.29948(5) 0.02436(12) Uani 0.906(1) 1 d . . P A 1
C15A C 0.37983(15) 0.56457(14) 0.19947(15) 0.0218(4) Uani 0.906(1) 1 d . . P A
1
C16A C 0.32854(16) 0.56617(14) 0.10013(15) 0.0209(4) Uani 0.906(1) 1 d . . P A
1
C17A C 0.38497(18) 0.56755(15) 0.02954(16) 0.0249(4) Uani 0.906(1) 1 d . . P A
1
H17A H 0.4626 0.5647 0.0496 0.030 Uiso 0.906(1) 1 calc R U P A 1
C18A C 0.3295(2) 0.57278(16) -0.06499(16) 0.0296(5) Uani 0.906(1) 1 d . . P A 1
H18A H 0.3687 0.5749 -0.1104 0.036 Uiso 0.906(1) 1 calc R U P A 1
C19A C 0.2135(2) 0.57509(16) -0.09758(16) 0.0322(5) Uani 0.906(1) 1 d . . P A 1
H19A H 0.1758 0.5789 -0.1644 0.039 Uiso 0.906(1) 1 calc R U P A 1
C20A C 0.1567(2) 0.57189(16) -0.03427(16) 0.0286(5) Uani 0.906(1) 1 d . . P A 1
H20A H 0.0791 0.5725 -0.0571 0.034 Uiso 0.906(1) 1 calc R U P A 1
C21A C 0.21104(16) 0.56760(14) 0.06663(15) 0.0222(4) Uani 0.906(1) 1 d . . P A
1
C22A C 0.15281(16) 0.56671(14) 0.13267(15) 0.0238(4) Uani 0.906(1) 1 d . . P A
1
H22A H 0.0752 0.5678 0.1099 0.029 Uiso 0.906(1) 1 calc R U P A 1
C23A C 0.20533(16) 0.56423(15) 0.23105(15) 0.0228(4) Uani 0.906(1) 1 d . . P A
1
C24A C 0.14480(18) 0.56390(16) 0.29811(18) 0.0278(5) Uani 0.906(1) 1 d . . P A
1
H24A H 0.0672 0.5631 0.2749 0.033 Uiso 0.906(1) 1 calc R U P A 1
C25A C 0.1954(2) 0.56475(15) 0.39388(17) 0.0298(5) Uani 0.906(1) 1 d . . P A 1
H25A H 0.1534 0.5650 0.4371 0.036 Uiso 0.906(1) 1 calc R U P A 1
C26A C 0.31160(19) 0.56523(16) 0.42984(16) 0.0286(5) Uani 0.906(1) 1 d . . P A
1
H26A H 0.3469 0.5667 0.4972 0.034 Uiso 0.906(1) 1 calc R U P A 1
C27A C 0.37297(18) 0.56367(15) 0.36837(16) 0.0268(5) Uani 0.906(1) 1 d . . P A
1
H27A H 0.4504 0.5626 0.3936 0.032 Uiso 0.906(1) 1 calc R U P A 1
C28A C 0.32264(16) 0.56367(15) 0.26710(15) 0.0222(4) Uani 0.906(1) 1 d . . P A
1
Br1A Br 0.53529(2) 0.56499(2) 0.24497(2) 0.03218(10) Uani 0.906(1) 1 d . . P A
1
C1B C 0.1877(4) 0.3374(5) 0.0463(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C2B C 0.2064(3) 0.3778(4) 0.1443(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C3B C 0.3341(3) 0.3756(3) 0.1913(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C4B C 0.3746(4) 0.3263(3) 0.1146(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C5B C 0.1318(6) 0.3225(7) 0.3895(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C6B C 0.1856(4) 0.3125(5) 0.3162(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C7B C 0.2949(5) 0.3168(5) 0.3588(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C8B C 0.3138(6) 0.3324(6) 0.4622(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C9B C 0.2915(6) 0.2562(6) -0.0517(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H9C H 0.3555 0.2876 -0.0639 0.051 Uiso 0.094(1) 1 calc R U P A 2
H9D H 0.3177 0.1905 -0.0258 0.051 Uiso 0.094(1) 1 calc R U P A 2
C10B C 0.2212(7) 0.2327(7) -0.1501(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H10B H 0.1474 0.2543 -0.1695 0.051 Uiso 0.094(1) 1 calc R U P A 2
C11B C 0.2561(9) 0.1838(8) -0.2109(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H11C H 0.1967 0.1764 -0.2714 0.064 Uiso 0.094(1) 1 calc R U P A 2
H11D H 0.3171 0.2192 -0.2228 0.064 Uiso 0.094(1) 1 calc R U P A 2
H11E H 0.2810 0.1187 -0.1845 0.064 Uiso 0.094(1) 1 calc R U P A 2
C12B C 0.1926(8) 0.3433(9) 0.5700(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H12C H 0.2535 0.3066 0.6150 0.051 Uiso 0.094(1) 1 calc R U P A 2
H12D H 0.1261 0.3042 0.5642 0.051 Uiso 0.094(1) 1 calc R U P A 2
C13B C 0.1799(9) 0.4330(10) 0.6246(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H13B H 0.2435 0.4635 0.6659 0.051 Uiso 0.094(1) 1 calc R U P A 2
C14B C 0.0857(9) 0.4704(11) 0.6177(8) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H14C H 0.0212 0.4409 0.5768 0.051 Uiso 0.094(1) 1 calc R U P A 2
H14D H 0.0808 0.5274 0.6535 0.051 Uiso 0.094(1) 1 calc R U P A 2
C15B C 0.37418(17) 0.4860(3) 0.2082(2) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C16B C 0.3342(3) 0.5383(3) 0.1114(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C17B C 0.3947(4) 0.5776(4) 0.0573(2) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H17B H 0.4722 0.5779 0.0821 0.051 Uiso 0.094(1) 1 calc R U P A 2
C18B C 0.3442(5) 0.6167(5) -0.0327(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H18B H 0.3872 0.6421 -0.0697 0.051 Uiso 0.094(1) 1 calc R U P A 2
C19B C 0.2315(5) 0.6190(6) -0.0689(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H19B H 0.1971 0.6473 -0.1301 0.051 Uiso 0.094(1) 1 calc R U P A 2
C20B C 0.1678(4) 0.5794(6) -0.0153(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H20B H 0.0903 0.5795 -0.0400 0.051 Uiso 0.094(1) 1 calc R U P A 2
C21B C 0.2207(3) 0.5398(4) 0.0749(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C22B C 0.16532(17) 0.4857(5) 0.1380(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H22B H 0.0840 0.4887 0.1099 0.051 Uiso 0.094(1) 1 calc R U P A 2
C23B C 0.2017(2) 0.5294(5) 0.2367(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
C24B C 0.1370(3) 0.5589(6) 0.2902(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H24B H 0.0596 0.5583 0.2639 0.051 Uiso 0.094(1) 1 calc R U P A 2
C25B C 0.1859(5) 0.5893(6) 0.3824(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H25B H 0.1420 0.6076 0.4213 0.051 Uiso 0.094(1) 1 calc R U P A 2
C26B C 0.2991(5) 0.5936(5) 0.4201(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H26B H 0.3311 0.6163 0.4840 0.051 Uiso 0.094(1) 1 calc R U P A 2
C27B C 0.3656(4) 0.5658(4) 0.3672(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
H27B H 0.4428 0.5700 0.3934 0.051 Uiso 0.094(1) 1 calc R U P A 2
C28B C 0.3182(2) 0.5320(3) 0.2759(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
N1B N 0.2853(4) 0.3095(4) 0.0359(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
N2B N 0.2113(6) 0.3329(7) 0.4747(6) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
O1B O 0.0984(4) 0.3336(6) -0.0160(5) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
O2B O 0.4664(4) 0.3059(3) 0.1238(3) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
O3B O 0.0343(6) 0.3203(8) 0.3790(8) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
O4B O 0.4003(6) 0.3409(6) 0.5257(4) 0.0428(18) Uiso 0.094(1) 1 d G U P A 2
S1B S 0.1203(4) 0.2984(5) 0.1943(6) 0.054(5) Uani 0.094(1) 1 d G . P A 2
S2B S 0.3943(4) 0.3070(3) 0.3036(4) 0.02436(12) Uani 0.094(1) 1 d G . P A 2
Br1B Br 0.53311(17) 0.4943(2) 0.26124(18) 0.0368(9) Uani 0.094(1) 1 d G . 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 1.204(3) . ?
C1A N1A 1.394(3) . ?
C1A C2A 1.500(3) . ?
C2A C3A 1.344(3) . ?
C2A S1A 1.736(2) . ?
C3A C4A 1.499(3) . ?
C3A S2A 1.736(2) . ?
C4A O2A 1.208(3) . ?
C4A N1A 1.388(3) . ?
C5A O3A 1.206(3) . ?
C5A N2A 1.384(3) . ?
C5A C6A 1.501(3) . ?
C6A C7A 1.340(3) . ?
C6A S1A 1.742(2) . ?
C7A C8A 1.498(3) . ?
C7A S2A 1.746(2) . ?
C8A O4A 1.204(2) . ?
C8A N2A 1.392(3) . ?
C9A N1A 1.464(3) . ?
C9A C10A 1.486(3) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.298(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C12A N2A 1.465(3) . ?
C12A C13A 1.495(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.290(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.400(3) . ?
C15A C28A 1.403(3) . ?
C15A Br1A 1.9025(19) . ?
C16A C17A 1.434(3) . ?
C16A C21A 1.438(3) . ?
C17A C18A 1.349(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.419(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.345(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.427(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.393(3) . ?
C22A C23A 1.390(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.428(3) . ?
C23A C28A 1.437(3) . ?
C24A C25A 1.352(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.423(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.367(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.423(3) . ?
C27A H27A 0.9500 . ?
C1B O1B 1.2274 . ?
C1B N1B 1.3635 . ?
C1B C2B 1.4844 . ?
C2B C22B 1.5548 . ?
C2B C3B 1.5726 . ?
C2B S1B 1.8520 . ?
C3B C4B 1.5307 . ?
C3B C15B 1.5850 . ?
C3B S2B 1.8415 . ?
C4B O2B 1.1792 . ?
C4B N1B 1.3728 . ?
C5B O3B 1.2159 . ?
C5B N2B 1.3545 . ?
C5B C6B 1.4511 . ?
C6B C7B 1.3514 . ?
C6B S1B 1.7321 . ?
C7B C8B 1.4739 . ?
C7B S2B 1.7129 . ?
C8B O4B 1.2157 . ?
C8B N2B 1.3846 . ?
C9B C10B 1.4809 . ?
C9B N1B 1.4971 . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.2972 . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C12B N2B 1.4924 . ?
C12B C13B 1.4963 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.2882 . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C28B 1.5259 . ?
C15B C16B 1.5265 . ?
C15B Br1B 1.9530 . ?
C16B C17B 1.3782 . ?
C16B C21B 1.3905 . ?
C17B C18B 1.3831 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3813 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.4047 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3939 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.5189 . ?
C22B C23B 1.4987 . ?
C22B H22B 1.0000 . ?
C23B C24B 1.3666 . ?
C23B C28B 1.4297 . ?
C24B C25B 1.3650 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3714 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3677 . ?
C27B H27B 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 126.1(2) . . ?
O1A C1A C2A 127.4(2) . . ?
N1A C1A C2A 106.46(17) . . ?
C3A C2A C1A 108.04(18) . . ?
C3A C2A S1A 132.20(17) . . ?
C1A C2A S1A 119.76(15) . . ?
C2A C3A C4A 108.57(18) . . ?
C2A C3A S2A 132.29(17) . . ?
C4A C3A S2A 119.13(15) . . ?
O2A C4A N1A 126.1(2) . . ?
O2A C4A C3A 127.6(2) . . ?
N1A C4A C3A 106.36(18) . . ?
O3A C5A N2A 126.9(2) . . ?
O3A C5A C6A 127.0(2) . . ?
N2A C5A C6A 106.08(17) . . ?
C7A C6A C5A 108.57(18) . . ?
C7A C6A S1A 132.08(17) . . ?
C5A C6A S1A 119.35(15) . . ?
C6A C7A C8A 108.27(17) . . ?
C6A C7A S2A 132.10(16) . . ?
C8A C7A S2A 119.63(14) . . ?
O4A C8A N2A 126.18(19) . . ?
O4A C8A C7A 127.68(19) . . ?
N2A C8A C7A 106.14(16) . . ?
N1A C9A C10A 112.32(18) . . ?
N1A C9A H9A 109.1 . . ?
C10A C9A H9A 109.1 . . ?
N1A C9A H9B 109.1 . . ?
C10A C9A H9B 109.1 . . ?
H9A C9A H9B 107.9 . . ?
C11A C10A C9A 123.2(3) . . ?
C11A C10A H10A 118.4 . . ?
C9A C10A H10A 118.4 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
N2A C12A C13A 111.46(18) . . ?
N2A C12A H12A 109.3 . . ?
C13A C12A H12A 109.3 . . ?
N2A C12A H12B 109.3 . . ?
C13A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 122.7(2) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 110.53(18) . . ?
C4A N1A C9A 124.97(19) . . ?
C1A N1A C9A 124.44(19) . . ?
C5A N2A C8A 110.93(17) . . ?
C5A N2A C12A 124.52(18) . . ?
C8A N2A C12A 124.52(18) . . ?
C2A S1A C6A 95.64(10) . . ?
C3A S2A C7A 95.55(10) . . ?
C16A C15A C28A 123.45(18) . . ?
C16A C15A Br1A 118.17(15) . . ?
C28A C15A Br1A 118.38(15) . . ?
C15A C16A C17A 124.59(18) . . ?
C15A C16A C21A 117.67(18) . . ?
C17A C16A C21A 117.74(19) . . ?
C18A C17A C16A 121.0(2) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 121.0(2) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C20A C19A C18A 120.3(2) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C19A C20A C21A 121.1(2) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C22A C21A C20A 121.45(19) . . ?
C22A C21A C16A 119.72(19) . . ?
C20A C21A C16A 118.81(19) . . ?
C23A C22A C21A 121.70(19) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C24A 121.21(19) . . ?
C22A C23A C28A 120.09(19) . . ?
C24A C23A C28A 118.69(19) . . ?
C25A C24A C23A 121.5(2) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 119.9(2) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.6(2) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C26A C27A C28A 121.0(2) . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A H27A 119.5 . . ?
C15A C28A C27A 124.44(19) . . ?
C15A C28A C23A 117.37(19) . . ?
C27A C28A C23A 118.19(19) . . ?
O1B C1B N1B 126.0 . . ?
O1B C1B C2B 124.8 . . ?
N1B C1B C2B 109.2 . . ?
C1B C2B C22B 110.0 . . ?
C1B C2B C3B 104.7 . . ?
C22B C2B C3B 109.5 . . ?
C1B C2B S1B 103.1 . . ?
C22B C2B S1B 110.0 . . ?
C3B C2B S1B 119.1 . . ?
C4B C3B C2B 103.4 . . ?
C4B C3B C15B 111.3 . . ?
C2B C3B C15B 107.2 . . ?
C4B C3B S2B 106.8 . . ?
C2B C3B S2B 119.7 . . ?
C15B C3B S2B 108.3 . . ?
O2B C4B N1B 127.4 . . ?
O2B C4B C3B 125.0 . . ?
N1B C4B C3B 107.6 . . ?
O3B C5B N2B 125.1 . . ?
O3B C5B C6B 127.7 . . ?
N2B C5B C6B 107.1 . . ?
C7B C6B C5B 108.6 . . ?
C7B C6B S1B 125.8 . . ?
C5B C6B S1B 125.5 . . ?
C6B C7B C8B 107.4 . . ?
C6B C7B S2B 126.8 . . ?
C8B C7B S2B 125.7 . . ?
O4B C8B N2B 125.7 . . ?
O4B C8B C7B 128.4 . . ?
N2B C8B C7B 105.9 . . ?
C10B C9B N1B 139.5 . . ?
C10B C9B H9C 102.2 . . ?
N1B C9B H9C 102.2 . . ?
C10B C9B H9D 102.2 . . ?
N1B C9B H9D 102.2 . . ?
H9C C9B H9D 104.8 . . ?
C11B C10B C9B 122.8 . . ?
C11B C10B H10B 118.6 . . ?
C9B C10B H10B 118.6 . . ?
C10B C11B H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11C C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C12B C13B 130.8 . . ?
N2B C12B H12C 104.6 . . ?
C13B C12B H12C 104.6 . . ?
N2B C12B H12D 104.6 . . ?
C13B C12B H12D 104.6 . . ?
H12C C12B H12D 105.7 . . ?
C14B C13B C12B 122.3 . . ?
C14B C13B H13B 118.8 . . ?
C12B C13B H13B 118.8 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C28B C15B C16B 108.6 . . ?
C28B C15B C3B 107.2 . . ?
C16B C15B C3B 107.2 . . ?
C28B C15B Br1B 111.3 . . ?
C16B C15B Br1B 110.8 . . ?
C3B C15B Br1B 111.5 . . ?
C17B C16B C21B 118.9 . . ?
C17B C16B C15B 128.7 . . ?
C21B C16B C15B 112.2 . . ?
C16B C17B C18B 120.9 . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 120.3 . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 118.6 . . ?
C21B C20B H20B 120.7 . . ?
C19B C20B H20B 120.7 . . ?
C16B C21B C20B 121.3 . . ?
C16B C21B C22B 113.0 . . ?
C20B C21B C22B 125.4 . . ?
C23B C22B C21B 109.2 . . ?
C23B C22B C2B 108.6 . . ?
C21B C22B C2B 106.3 . . ?
C23B C22B H22B 110.9 . . ?
C21B C22B H22B 110.9 . . ?
C2B C22B H22B 110.9 . . ?
C24B C23B C28B 120.7 . . ?
C24B C23B C22B 127.2 . . ?
C28B C23B C22B 112.0 . . ?
C25B C24B C23B 118.6 . . ?
C25B C24B H24B 120.7 . . ?
C23B C24B H24B 120.7 . . ?
C24B C25B C26B 120.9 . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C27B C26B C25B 121.5 . . ?
C27B C26B H26B 119.3 . . ?
C25B C26B H26B 119.3 . . ?
C28B C27B C26B 118.5 . . ?
C28B C27B H27B 120.8 . . ?
C26B C27B H27B 120.8 . . ?
C27B C28B C23B 119.8 . . ?
C27B C28B C15B 127.9 . . ?
C23B C28B C15B 112.0 . . ?
C1B N1B C4B 114.9 . . ?
C1B N1B C9B 121.6 . . ?
C4B N1B C9B 123.2 . . ?
C5B N2B C8B 110.9 . . ?
C5B N2B C12B 125.3 . . ?
C8B N2B C12B 123.8 . . ?
C6B S1B C2B 100.6 . . ?
C7B S2B C3B 102.2 . . ?

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
O1A C1A C2A C3A -176.5(2) . . . . ?
N1A C1A C2A C3A 2.0(2) . . . . ?
O1A C1A C2A S1A 4.3(3) . . . . ?
N1A C1A C2A S1A -177.21(15) . . . . ?
C1A C2A C3A C4A -2.2(2) . . . . ?
S1A C2A C3A C4A 176.86(17) . . . . ?
C1A C2A C3A S2A 179.40(17) . . . . ?
S1A C2A C3A S2A -1.5(3) . . . . ?
C2A C3A C4A O2A -177.8(2) . . . . ?
S2A C3A C4A O2A 0.8(3) . . . . ?
C2A C3A C4A N1A 1.7(2) . . . . ?
S2A C3A C4A N1A -179.69(14) . . . . ?
O3A C5A C6A C7A 179.2(2) . . . . ?
N2A C5A C6A C7A -0.3(2) . . . . ?
O3A C5A C6A S1A -0.5(3) . . . . ?
N2A C5A C6A S1A 179.98(14) . . . . ?
C5A C6A C7A C8A -0.5(2) . . . . ?
S1A C6A C7A C8A 179.13(16) . . . . ?
C5A C6A C7A S2A -179.67(15) . . . . ?
S1A C6A C7A S2A 0.0(3) . . . . ?
C6A C7A C8A O4A -178.6(2) . . . . ?
S2A C7A C8A O4A 0.7(3) . . . . ?
C6A C7A C8A N2A 1.2(2) . . . . ?
S2A C7A C8A N2A -179.55(13) . . . . ?
N1A C9A C10A C11A 112.6(3) . . . . ?
N2A C12A C13A C14A 123.8(3) . . . . ?
O2A C4A N1A C1A 179.2(2) . . . . ?
C3A C4A N1A C1A -0.4(2) . . . . ?
O2A C4A N1A C9A 1.8(4) . . . . ?
C3A C4A N1A C9A -177.75(19) . . . . ?
O1A C1A N1A C4A 177.6(2) . . . . ?
C2A C1A N1A C4A -0.9(2) . . . . ?
O1A C1A N1A C9A -5.0(3) . . . . ?
C2A C1A N1A C9A 176.47(19) . . . . ?
C10A C9A N1A C4A 93.1(3) . . . . ?
C10A C9A N1A C1A -83.9(3) . . . . ?
O3A C5A N2A C8A -178.4(2) . . . . ?
C6A C5A N2A C8A 1.1(2) . . . . ?
O3A C5A N2A C12A -0.4(3) . . . . ?
C6A C5A N2A C12A 179.18(18) . . . . ?
O4A C8A N2A C5A 178.33(19) . . . . ?
C7A C8A N2A C5A -1.4(2) . . . . ?
O4A C8A N2A C12A 0.3(3) . . . . ?
C7A C8A N2A C12A -179.48(18) . . . . ?
C13A C12A N2A C5A -80.0(3) . . . . ?
C13A C12A N2A C8A 97.8(2) . . . . ?
C3A C2A S1A C6A 3.7(2) . . . . ?
C1A C2A S1A C6A -177.34(16) . . . . ?
C7A C6A S1A C2A -2.9(2) . . . . ?
C5A C6A S1A C2A 176.68(16) . . . . ?
C2A C3A S2A C7A -1.8(2) . . . . ?
C4A C3A S2A C7A 179.93(16) . . . . ?
C6A C7A S2A C3A 2.5(2) . . . . ?
C8A C7A S2A C3A -176.53(15) . . . . ?
C28A C15A C16A C17A 179.71(19) . . . . ?
Br1A C15A C16A C17A 0.4(3) . . . . ?
C28A C15A C16A C21A 0.4(3) . . . . ?
Br1A C15A C16A C21A -178.92(14) . . . . ?
C15A C16A C17A C18A -177.5(2) . . . . ?
C21A C16A C17A C18A 1.8(3) . . . . ?
C16A C17A C18A C19A -1.3(3) . . . . ?
C17A C18A C19A C20A -0.1(3) . . . . ?
C18A C19A C20A C21A 0.9(3) . . . . ?
C19A C20A C21A C22A 178.4(2) . . . . ?
C19A C20A C21A C16A -0.3(3) . . . . ?
C15A C16A C21A C22A -0.4(3) . . . . ?
C17A C16A C21A C22A -179.76(18) . . . . ?
C15A C16A C21A C20A 178.36(19) . . . . ?
C17A C16A C21A C20A -1.0(3) . . . . ?
C20A C21A C22A C23A -178.89(19) . . . . ?
C16A C21A C22A C23A -0.2(3) . . . . ?
C21A C22A C23A C24A 179.64(19) . . . . ?
C21A C22A C23A C28A 0.7(3) . . . . ?
C22A C23A C24A C25A -177.8(2) . . . . ?
C28A C23A C24A C25A 1.1(3) . . . . ?
C23A C24A C25A C26A -0.5(3) . . . . ?
C24A C25A C26A C27A -0.8(3) . . . . ?
C25A C26A C27A C28A 1.4(3) . . . . ?
C16A C15A C28A C27A -178.91(19) . . . . ?
Br1A C15A C28A C27A 0.4(3) . . . . ?
C16A C15A C28A C23A 0.1(3) . . . . ?
Br1A C15A C28A C23A 179.47(14) . . . . ?
C26A C27A C28A C15A 178.4(2) . . . . ?
C26A C27A C28A C23A -0.7(3) . . . . ?
C22A C23A C28A C15A -0.7(3) . . . . ?
C24A C23A C28A C15A -179.65(19) . . . . ?
C22A C23A C28A C27A 178.40(19) . . . . ?
C24A C23A C28A C27A -0.5(3) . . . . ?
O1B C1B C2B C22B -56.8 . . . . ?
N1B C1B C2B C22B 120.6 . . . . ?
O1B C1B C2B C3B -174.4 . . . . ?
N1B C1B C2B C3B 3.1 . . . . ?
O1B C1B C2B S1B 60.4 . . . . ?
N1B C1B C2B S1B -122.1 . . . . ?
C1B C2B C3B C4B -3.6 . . . . ?
C22B C2B C3B C4B -121.5 . . . . ?
S1B C2B C3B C4B 110.8 . . . . ?
C1B C2B C3B C15B 114.0 . . . . ?
C22B C2B C3B C15B -3.8 . . . . ?
S1B C2B C3B C15B -131.5 . . . . ?
C1B C2B C3B S2B -122.2 . . . . ?
C22B C2B C3B S2B 119.9 . . . . ?
S1B C2B C3B S2B -7.8 . . . . ?
C2B C3B C4B O2B -175.8 . . . . ?
C15B C3B C4B O2B 69.5 . . . . ?
S2B C3B C4B O2B -48.6 . . . . ?
C2B C3B C4B N1B 3.1 . . . . ?
C15B C3B C4B N1B -111.7 . . . . ?
S2B C3B C4B N1B 130.3 . . . . ?
O3B C5B C6B C7B -178.5 . . . . ?
N2B C5B C6B C7B 0.2 . . . . ?
O3B C5B C6B S1B 2.0 . . . . ?
N2B C5B C6B S1B -179.3 . . . . ?
C5B C6B C7B C8B -1.4 . . . . ?
S1B C6B C7B C8B 178.1 . . . . ?
C5B C6B C7B S2B 179.1 . . . . ?
S1B C6B C7B S2B -1.4 . . . . ?
C6B C7B C8B O4B -179.5 . . . . ?
S2B C7B C8B O4B 0.0 . . . . ?
C6B C7B C8B N2B 2.1 . . . . ?
S2B C7B C8B N2B -178.4 . . . . ?
N1B C9B C10B C11B 178.5 . . . . ?
N2B C12B C13B C14B 92.9 . . . . ?
C4B C3B C15B C28B 173.0 . . . . ?
C2B C3B C15B C28B 60.6 . . . . ?
S2B C3B C15B C28B -69.9 . . . . ?
C4B C3B C15B C16B 56.5 . . . . ?
C2B C3B C15B C16B -55.9 . . . . ?
S2B C3B C15B C16B 173.6 . . . . ?
C4B C3B C15B Br1B -64.9 . . . . ?
C2B C3B C15B Br1B -177.4 . . . . ?
S2B C3B C15B Br1B 52.1 . . . . ?
C28B C15B C16B C17B 130.1 . . . . ?
C3B C15B C16B C17B -114.4 . . . . ?
Br1B C15B C16B C17B 7.5 . . . . ?
C28B C15B C16B C21B -53.2 . . . . ?
C3B C15B C16B C21B 62.3 . . . . ?
Br1B C15B C16B C21B -175.7 . . . . ?
C21B C16B C17B C18B -1.1 . . . . ?
C15B C16B C17B C18B 175.5 . . . . ?
C16B C17B C18B C19B 1.5 . . . . ?
C17B C18B C19B C20B -1.5 . . . . ?
C18B C19B C20B C21B 1.1 . . . . ?
C17B C16B C21B C20B 0.6 . . . . ?
C15B C16B C21B C20B -176.5 . . . . ?
C17B C16B C21B C22B 174.7 . . . . ?
C15B C16B C21B C22B -2.4 . . . . ?
C19B C20B C21B C16B -0.6 . . . . ?
C19B C20B C21B C22B -173.9 . . . . ?
C16B C21B C22B C23B 57.1 . . . . ?
C20B C21B C22B C23B -129.1 . . . . ?
C16B C21B C22B C2B -59.8 . . . . ?
C20B C21B C22B C2B 113.9 . . . . ?
C1B C2B C22B C23B -170.9 . . . . ?
C3B C2B C22B C23B -56.4 . . . . ?
S1B C2B C22B C23B 76.3 . . . . ?
C1B C2B C22B C21B -53.6 . . . . ?
C3B C2B C22B C21B 60.9 . . . . ?
S1B C2B C22B C21B -166.4 . . . . ?
C21B C22B C23B C24B 130.6 . . . . ?
C2B C22B C23B C24B -114.0 . . . . ?
C21B C22B C23B C28B -53.6 . . . . ?
C2B C22B C23B C28B 61.9 . . . . ?
C28B C23B C24B C25B -1.1 . . . . ?
C22B C23B C24B C25B 174.4 . . . . ?
C23B C24B C25B C26B 2.3 . . . . ?
C24B C25B C26B C27B -1.4 . . . . ?
C25B C26B C27B C28B -0.9 . . . . ?
C26B C27B C28B C23B 2.0 . . . . ?
C26B C27B C28B C15B -172.1 . . . . ?
C24B C23B C28B C27B -1.1 . . . . ?
C22B C23B C28B C27B -177.2 . . . . ?
C24B C23B C28B C15B 174.0 . . . . ?
C22B C23B C28B C15B -2.2 . . . . ?
C16B C15B C28B C27B -129.6 . . . . ?
C3B C15B C28B C27B 114.8 . . . . ?
Br1B C15B C28B C27B -7.4 . . . . ?
C16B C15B C28B C23B 55.9 . . . . ?
C3B C15B C28B C23B -59.7 . . . . ?
Br1B C15B C28B C23B 178.1 . . . . ?
O1B C1B N1B C4B 176.2 . . . . ?
C2B C1B N1B C4B -1.2 . . . . ?
O1B C1B N1B C9B -9.1 . . . . ?
C2B C1B N1B C9B 173.5 . . . . ?
O2B C4B N1B C1B 177.5 . . . . ?
C3B C4B N1B C1B -1.3 . . . . ?
O2B C4B N1B C9B 2.9 . . . . ?
C3B C4B N1B C9B -175.9 . . . . ?
C10B C9B N1B C1B 13.6 . . . . ?
C10B C9B N1B C4B -172.2 . . . . ?
O3B C5B N2B C8B 179.9 . . . . ?
C6B C5B N2B C8B 1.2 . . . . ?
O3B C5B N2B C12B 0.0 . . . . ?
C6B C5B N2B C12B -178.7 . . . . ?
O4B C8B N2B C5B 179.5 . . . . ?
C7B C8B N2B C5B -2.0 . . . . ?
O4B C8B N2B C12B -0.6 . . . . ?
C7B C8B N2B C12B 177.9 . . . . ?
C13B C12B N2B C5B -92.3 . . . . ?
C13B C12B N2B C8B 87.8 . . . . ?
C7B C6B S1B C2B -39.7 . . . . ?
C5B C6B S1B C2B 139.7 . . . . ?
C1B C2B S1B C6B 156.3 . . . . ?
C22B C2B S1B C6B -86.4 . . . . ?
C3B C2B S1B C6B 41.1 . . . . ?
C6B C7B S2B C3B 38.9 . . . . ?
C8B C7B S2B C3B -140.5 . . . . ?
C4B C3B S2B C7B -147.6 . . . . ?
C2B C3B S2B C7B -30.7 . . . . ?
C15B C3B S2B C7B 92.5 . . . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_12days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409362'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.201(C28 H19 Br N2 O4 S2), 0.799(C14 H10 N2 O4 S2), 0.799(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.8650(6)
_cell_length_b                   13.6783(6)
_cell_length_c                   14.6129(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.152(2)
_cell_angle_gamma                90
_cell_volume                     2443.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.94
_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    1.608
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.894
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.8971
_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            62425
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         27.999
_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             5888
_reflns_number_gt                4534
_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)+(0.0477P)²+1.7195P] 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         5888
_refine_ls_number_parameters     513
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.007
_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
C1A C 0.1751(3) 0.3242(3) 0.0359(3) 0.0297(12) Uani 0.799(1) 1 d . . P A 1
C2A C 0.2016(2) 0.3177(2) 0.14363(19) 0.0270(6) Uani 0.799(1) 1 d . . P A 1
C3A C 0.3111(2) 0.31490(19) 0.18206(19) 0.0266(5) Uani 0.799(1) 1 d . . P A 1
C4A C 0.3609(3) 0.3157(2) 0.1012(2) 0.0358(5) Uani 0.799(1) 1 d . . P A 1
C5A C 0.1327(3) 0.3179(2) 0.3941(3) 0.0273(14) Uani 0.799(1) 1 d . . P A 1
C6A C 0.1827(2) 0.3150(2) 0.3134(2) 0.0285(4) Uani 0.799(1) 1 d . . P A 1
C7A C 0.2919(3) 0.3124(2) 0.3518(3) 0.026(2) Uani 0.799(1) 1 d . . P A 1
C8A C 0.3198(2) 0.3149(2) 0.4596(2) 0.0294(5) Uani 0.799(1) 1 d . . P A 1
C9A C 0.2858(3) 0.3200(2) -0.0803(2) 0.0379(7) Uani 0.799(1) 1 d . . P A 1
H9A H 0.3576 0.3477 -0.0780 0.046 Uiso 0.799(1) 1 calc R U P A 1
H9B H 0.2282 0.3614 -0.1239 0.046 Uiso 0.799(1) 1 calc R U P A 1
C10A C 0.2767(3) 0.2186(3) -0.1204(2) 0.0462(8) Uani 0.799(1) 1 d . . P A 1
H10A H 0.3327 0.1727 -0.0913 0.055 Uiso 0.799(1) 1 calc R U P A 1
C11A C 0.1954(4) 0.1908(3) -0.1934(3) 0.0663(11) Uani 0.799(1) 1 d . . P A 1
H11A H 0.1386 0.2356 -0.2236 0.080 Uiso 0.799(1) 1 calc R U P A 1
H11B H 0.1926 0.1257 -0.2167 0.080 Uiso 0.799(1) 1 calc R U P A 1
C12A C 0.2067(2) 0.3224(2) 0.57474(18) 0.0319(6) Uani 0.799(1) 1 d . . P A 1
H12A H 0.2734 0.2964 0.6228 0.038 Uiso 0.799(1) 1 calc R U P A 1
H12B H 0.1444 0.2805 0.5760 0.038 Uiso 0.799(1) 1 calc R U P A 1
C13A C 0.1868(2) 0.4243(2) 0.60250(18) 0.0312(6) Uani 0.799(1) 1 d . . P A 1
H13A H 0.2393 0.4735 0.6038 0.037 Uiso 0.799(1) 1 calc R U P A 1
C14A C 0.0987(3) 0.4479(3) 0.6252(3) 0.0545(9) Uani 0.799(1) 1 d . . P A 1
H14A H 0.0454 0.3995 0.6243 0.065 Uiso 0.799(1) 1 calc R U P A 1
H14B H 0.0884 0.5133 0.6426 0.065 Uiso 0.799(1) 1 calc R U P A 1
N1A N 0.2748(3) 0.3227(3) 0.0154(3) 0.0347(8) Uani 0.799(1) 1 d . . P A 1
N2A N 0.2202(4) 0.3171(3) 0.4788(3) 0.0318(11) Uani 0.799(1) 1 d . . P A 1
O1A O 0.0862(3) 0.3323(2) -0.0224(2) 0.047(2) Uani 0.799(1) 1 d . . P A 1
O2A O 0.4572(2) 0.3117(3) 0.1083(3) 0.0429(10) Uani 0.799(1) 1 d . . P A 1
O3A O 0.0364(3) 0.3206(3) 0.3860(3) 0.0412(17) Uani 0.799(1) 1 d . . P A 1
O4A O 0.4085(3) 0.3165(3) 0.51862(18) 0.0330(7) Uani 0.799(1) 1 d . . P A 1
S1A S 0.09720(12) 0.31419(11) 0.19457(8) 0.0278(2) Uani 0.799(1) 1 d . . P A 1
S2A S 0.39628(10) 0.30875(10) 0.30024(7) 0.0254(3) Uani 0.799(1) 1 d . . P A 1
C15A C 0.38043(19) 0.56400(18) 0.19980(18) 0.0248(5) Uani 0.799(1) 1 d . . P A
1
C16A C 0.3289(3) 0.5663(3) 0.1002(2) 0.0237(6) Uani 0.799(1) 1 d . . P A 1
C17A C 0.3848(3) 0.5673(3) 0.0292(4) 0.0274(7) Uani 0.799(1) 1 d . . P A 1
H17A H 0.4623 0.5635 0.0492 0.033 Uiso 0.799(1) 1 calc R U P A 1
C18A C 0.3295(3) 0.5734(2) -0.0648(2) 0.0342(7) Uani 0.799(1) 1 d . . P A 1
H18A H 0.3684 0.5753 -0.1103 0.041 Uiso 0.799(1) 1 calc R U P A 1
C19A C 0.2140(3) 0.5771(2) -0.0972(2) 0.0353(6) Uani 0.799(1) 1 d . . P A 1
H19A H 0.1765 0.5830 -0.1642 0.042 Uiso 0.799(1) 1 calc R U P A 1
C20A C 0.1561(5) 0.5723(3) -0.0349(5) 0.0349(10) Uani 0.799(1) 1 d . . P A 1
H20A H 0.0785 0.5715 -0.0583 0.042 Uiso 0.799(1) 1 calc R U P A 1
C21A C 0.2108(3) 0.5686(3) 0.0659(3) 0.0261(7) Uani 0.799(1) 1 d . . P A 1
C22A C 0.1532(2) 0.56669(19) 0.13231(19) 0.0287(5) Uani 0.799(1) 1 d . . P A 1
H22A H 0.0755 0.5668 0.1095 0.034 Uiso 0.799(1) 1 calc R U P A 1
C23A C 0.2061(3) 0.5646(2) 0.2308(2) 0.0272(7) Uani 0.799(1) 1 d . . P A 1
C24A C 0.1458(3) 0.5636(3) 0.2987(3) 0.0346(14) Uani 0.799(1) 1 d . . P A 1
H24A H 0.0681 0.5632 0.2754 0.042 Uiso 0.799(1) 1 calc R U P A 1
C25A C 0.1966(3) 0.5634(3) 0.3946(3) 0.0339(7) Uani 0.799(1) 1 d . . P A 1
H25A H 0.1547 0.5632 0.4379 0.041 Uiso 0.799(1) 1 calc R U P A 1
C26A C 0.3129(3) 0.5633(3) 0.4313(3) 0.0330(7) Uani 0.799(1) 1 d . . P A 1
H26A H 0.3481 0.5640 0.4989 0.040 Uiso 0.799(1) 1 calc R U P A 1
C27A C 0.3744(3) 0.5622(3) 0.3695(2) 0.0345(14) Uani 0.799(1) 1 d . . P A 1
H27A H 0.4519 0.5605 0.3949 0.041 Uiso 0.799(1) 1 calc R U P A 1
C28A C 0.3229(3) 0.5638(2) 0.2669(2) 0.0253(7) Uani 0.799(1) 1 d . . P A 1
Br1A Br 0.53564(2) 0.56370(3) 0.24551(2) 0.03705(12) Uani 0.799(1) 1 d . . P A
1
C1B C 0.1824(4) 0.3368(4) 0.0443(3) 0.081(14) Uani 0.201(1) 1 d G . P A 2
C2B C 0.2022(3) 0.3763(3) 0.1427(3) 0.040(3) Uani 0.201(1) 1 d G . P A 2
C3B C 0.3296(3) 0.3700(3) 0.1902(3) 0.039(3) Uani 0.201(1) 1 d G . P A 2
C4B C 0.3687(4) 0.3199(4) 0.1130(4) 0.0358(5) Uani 0.201(1) 1 d G . P A 2
C5B C 0.1240(6) 0.3224(5) 0.3865(4) 0.079(15) Uani 0.201(1) 1 d G . P A 2
C6B C 0.1779(5) 0.3110(4) 0.3134(4) 0.0285(4) Uani 0.201(1) 1 d G . P A 2
C7B C 0.2872(5) 0.3118(4) 0.3564(3) 0.035(11) Uani 0.201(1) 1 d G . P A 2
C8B C 0.3061(6) 0.3265(5) 0.4600(3) 0.0294(5) Uani 0.201(1) 1 d G . P A 2
C9B C 0.2837(7) 0.2529(5) -0.0543(4) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H9C H 0.3489 0.2827 -0.0653 0.148 Uiso 0.201(1) 1 calc R U P A 2
H9D H 0.3082 0.1871 -0.0282 0.148 Uiso 0.201(1) 1 calc R U P A 2
C10B C 0.2166(8) 0.2297(5) -0.1525(4) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H10B H 0.1432 0.2523 -0.1755 0.148 Uiso 0.201(1) 1 calc R U P A 2
C11B C 0.2569(10) 0.1780(6) -0.2092(5) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H11C H 0.3303 0.1553 -0.1864 0.148 Uiso 0.201(1) 1 calc R U P A 2
H11D H 0.2127 0.1633 -0.2730 0.148 Uiso 0.201(1) 1 calc R U P A 2
C12B C 0.1847(8) 0.3407(6) 0.5672(4) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H12C H 0.2557 0.3347 0.6188 0.148 Uiso 0.201(1) 1 calc R U P A 2
H12D H 0.1371 0.2867 0.5753 0.148 Uiso 0.201(1) 1 calc R U P A 2
C13B C 0.1331(9) 0.4357(7) 0.5788(5) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H13B H 0.0902 0.4697 0.5231 0.148 Uiso 0.201(1) 1 calc R U P A 2
C14B C 0.1456(10) 0.4736(8) 0.6647(5) 0.124(4) Uiso 0.201(1) 1 d G U P A 2
H14C H 0.1882 0.4403 0.7209 0.148 Uiso 0.201(1) 1 calc R U P A 2
H14D H 0.1119 0.5342 0.6703 0.148 Uiso 0.201(1) 1 calc R U P A 2
C15B C 0.3739(4) 0.4792(4) 0.2088(3) 0.039(3) Uani 0.201(1) 1 d G . P A 2
C16B C 0.3364(5) 0.5329(3) 0.1126(4) 0.043(6) Uani 0.201(1) 1 d G . P A 2
C17B C 0.3989(6) 0.5706(5) 0.0594(5) 0.052(8) Uani 0.201(1) 1 d G . P A 2
H17B H 0.4764 0.5684 0.0847 0.063 Uiso 0.201(1) 1 calc R U P A 2
C18B C 0.3503(8) 0.6115(5) -0.0301(5) 0.088(8) Uani 0.201(1) 1 d G . P A 2
H18B H 0.3944 0.6357 -0.0665 0.106 Uiso 0.201(1) 1 calc R U P A 2
C19B C 0.2378(8) 0.6173(4) -0.0667(4) 0.093(9) Uani 0.201(1) 1 d G . P A 2
H19B H 0.2046 0.6469 -0.1277 0.112 Uiso 0.201(1) 1 calc R U P A 2
C20B C 0.1722(6) 0.5794(4) -0.0140(4) 0.050(10) Uani 0.201(1) 1 d G . P A 2
H20B H 0.0947 0.5821 -0.0392 0.060 Uiso 0.201(1) 1 calc R U P A 2
C21B C 0.2232(5) 0.5380(3) 0.0757(3) 0.036(5) Uani 0.201(1) 1 d G . P A 2
C22B C 0.1653(4) 0.4854(3) 0.1377(3) 0.042(3) Uani 0.201(1) 1 d G . P A 2
H22B H 0.0841 0.4910 0.1091 0.051 Uiso 0.201(1) 1 calc R U P A 2
C23B C 0.2028(4) 0.5276(3) 0.2371(3) 0.033(4) Uani 0.201(1) 1 d G . P A 2
C24B C 0.1389(5) 0.5588(4) 0.2907(4) 0.044(6) Uani 0.201(1) 1 d G U P A 2
H24B H 0.0615 0.5605 0.2638 0.053 Uiso 0.201(1) 1 calc R U P A 2
C25B C 0.1885(6) 0.5874(4) 0.3833(4) 0.040(4) Uani 0.201(1) 1 d G U P A 2
H25B H 0.1452 0.6069 0.4222 0.048 Uiso 0.201(1) 1 calc R U P A 2
C26B C 0.3018(6) 0.5882(4) 0.4215(4) 0.038(4) Uani 0.201(1) 1 d G U P A 2
H26B H 0.3346 0.6097 0.4859 0.045 Uiso 0.201(1) 1 calc R U P A 2
C27B C 0.3676(5) 0.5586(4) 0.3686(4) 0.041(6) Uani 0.201(1) 1 d G U P A 2
H27B H 0.4450 0.5604 0.3954 0.049 Uiso 0.201(1) 1 calc R U P A 2
C28B C 0.3193(4) 0.5266(3) 0.2767(3) 0.033(4) Uani 0.201(1) 1 d G . P A 2
N1B N 0.2790(5) 0.3060(4) 0.0339(4) 0.040(6) Uani 0.201(1) 1 d G . P A 2
N2B N 0.2035(7) 0.3300(5) 0.4720(4) 0.045(8) Uani 0.201(1) 1 d G . P A 2
O1B O 0.0933(5) 0.3359(5) -0.0183(3) 0.052(9) Uani 0.201(1) 1 d G . P A 2
O2B O 0.4598(5) 0.2966(5) 0.1223(5) 0.052(7) Uani 0.201(1) 1 d G . P A 2
O3B O 0.0263(6) 0.3232(6) 0.3756(5) 0.060(10) Uani 0.201(1) 1 d G . P A 2
O4B O 0.3927(7) 0.3323(6) 0.5238(3) 0.059(7) Uani 0.201(1) 1 d G . P A 2
S1B S 0.1126(4) 0.2994(4) 0.1913(4) 0.064(3) Uani 0.201(1) 1 d G . P A 2
S2B S 0.3866(4) 0.2993(4) 0.3016(4) 0.072(4) Uani 0.201(1) 1 d G . P A 2
Br1B Br 0.5344(1) 0.48839(15) 0.26255(11) 0.0544(6) Uani 0.201(1) 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 1.200(5) . ?
C1A N1A 1.405(4) . ?
C1A C2A 1.505(4) . ?
C2A C3A 1.345(4) . ?
C2A S1A 1.727(3) . ?
C3A C4A 1.509(4) . ?
C3A S2A 1.735(3) . ?
C4A O2A 1.211(4) . ?
C4A N1A 1.394(5) . ?
C5A O3A 1.208(4) . ?
C5A N2A 1.389(5) . ?
C5A C6A 1.510(4) . ?
C6A C7A 1.341(4) . ?
C6A S1A 1.742(3) . ?
C7A C8A 1.502(4) . ?
C7A S2A 1.733(5) . ?
C8A O4A 1.198(4) . ?
C8A N2A 1.395(5) . ?
C9A N1A 1.450(5) . ?
C9A C10A 1.496(4) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.296(5) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C12A N2A 1.467(4) . ?
C12A C13A 1.496(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.317(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.399(4) . ?
C15A C28A 1.401(4) . ?
C15A Br1A 1.898(2) . ?
C16A C17A 1.435(5) . ?
C16A C21A 1.444(5) . ?
C17A C18A 1.337(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.413(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.345(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.422(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.393(4) . ?
C22A C23A 1.387(4) . ?
C22A H22A 0.9500 . ?
C23A C28A 1.429(4) . ?
C23A C24A 1.438(4) . ?
C24A C25A 1.350(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.422(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.373(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.439(4) . ?
C27A H27A 0.9500 . ?
C1B O1B 1.2239 . ?
C1B N1B 1.3653 . ?
C1B C2B 1.4824 . ?
C2B C22B 1.5609 . ?
C2B C3B 1.5705 . ?
C2B S1B 1.8565 . ?
C3B C4B 1.5323 . ?
C3B C15B 1.5910 . ?
C3B S2B 1.8390 . ?
C4B O2B 1.1799 . ?
C4B N1B 1.3685 . ?
C5B O3B 1.2161 . ?
C5B N2B 1.3498 . ?
C5B C6B 1.4522 . ?
C6B C7B 1.3495 . ?
C6B S1B 1.7264 . ?
C7B C8B 1.4707 . ?
C7B S2B 1.7154 . ?
C8B O4B 1.2121 . ?
C8B N2B 1.3861 . ?
C9B C10B 1.4597 . ?
C9B N1B 1.4973 . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.3127 . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
C12B N2B 1.4913 . ?
C12B C13B 1.4924 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.3209 . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.5243 . ?
C15B C28B 1.5281 . ?
C15B Br1B 1.971(5) . ?
C16B C17B 1.3805 . ?
C16B C21B 1.3891 . ?
C17B C18B 1.3799 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3799 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.4070 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3907 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.5215 . ?
C22B C23B 1.4960 . ?
C22B H22B 1.0000 . ?
C23B C24B 1.3687 . ?
C23B C28B 1.4282 . ?
C24B C25B 1.3615 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3885 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3734 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3643 . ?
C27B H27B 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 125.5(3) . . ?
O1A C1A C2A 127.1(3) . . ?
N1A C1A C2A 107.3(3) . . ?
C3A C2A C1A 107.7(3) . . ?
C3A C2A S1A 132.3(2) . . ?
C1A C2A S1A 119.9(2) . . ?
C2A C3A C4A 108.5(2) . . ?
C2A C3A S2A 132.2(2) . . ?
C4A C3A S2A 119.3(2) . . ?
O2A C4A N1A 125.8(3) . . ?
O2A C4A C3A 127.2(3) . . ?
N1A C4A C3A 107.0(3) . . ?
O3A C5A N2A 127.5(4) . . ?
O3A C5A C6A 126.7(4) . . ?
N2A C5A C6A 105.8(3) . . ?
C7A C6A C5A 108.6(3) . . ?
C7A C6A S1A 132.2(3) . . ?
C5A C6A S1A 119.3(3) . . ?
C6A C7A C8A 108.4(3) . . ?
C6A C7A S2A 132.1(3) . . ?
C8A C7A S2A 119.5(2) . . ?
O4A C8A N2A 125.7(3) . . ?
O4A C8A C7A 128.2(3) . . ?
N2A C8A C7A 106.1(3) . . ?
N1A C9A C10A 112.5(3) . . ?
N1A C9A H9A 109.1 . . ?
C10A C9A H9A 109.1 . . ?
N1A C9A H9B 109.1 . . ?
C10A C9A H9B 109.1 . . ?
H9A C9A H9B 107.8 . . ?
C11A C10A C9A 122.6(4) . . ?
C11A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
N2A C12A C13A 112.7(3) . . ?
N2A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
N2A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 122.1(3) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 109.3(3) . . ?
C4A N1A C9A 125.2(3) . . ?
C1A N1A C9A 125.2(3) . . ?
C5A N2A C8A 111.1(3) . . ?
C5A N2A C12A 123.2(3) . . ?
C8A N2A C12A 125.7(4) . . ?
C2A S1A C6A 95.45(14) . . ?
C7A S2A C3A 95.56(14) . . ?
C16A C15A C28A 123.1(3) . . ?
C16A C15A Br1A 118.1(2) . . ?
C28A C15A Br1A 118.8(2) . . ?
C15A C16A C17A 124.8(3) . . ?
C15A C16A C21A 117.9(3) . . ?
C17A C16A C21A 117.2(3) . . ?
C18A C17A C16A 121.1(3) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 121.0(3) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C20A C19A C18A 121.1(4) . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C19A C20A C21A 120.2(5) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 121.5(3) . . ?
C22A C21A C16A 119.2(3) . . ?
C20A C21A C16A 119.3(3) . . ?
C23A C22A C21A 121.9(3) . . ?
C23A C22A H22A 119.1 . . ?
C21A C22A H22A 119.1 . . ?
C22A C23A C28A 120.2(3) . . ?
C22A C23A C24A 121.3(3) . . ?
C28A C23A C24A 118.5(3) . . ?
C25A C24A C23A 121.7(3) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 120.2(3) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C27A C26A C25A 120.4(3) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C26A C27A C28A 120.8(3) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C15A C28A C23A 117.8(3) . . ?
C15A C28A C27A 123.9(3) . . ?
C23A C28A C27A 118.3(3) . . ?
O1B C1B N1B 126.0 . . ?
O1B C1B C2B 124.5 . . ?
N1B C1B C2B 109.4 . . ?
C1B C2B C22B 110.2 . . ?
C1B C2B C3B 104.4 . . ?
C22B C2B C3B 109.5 . . ?
C1B C2B S1B 103.0 . . ?
C22B C2B S1B 110.1 . . ?
C3B C2B S1B 119.2 . . ?
C4B C3B C2B 103.7 . . ?
C4B C3B C15B 111.3 . . ?
C2B C3B C15B 107.1 . . ?
C4B C3B S2B 106.5 . . ?
C2B C3B S2B 119.5 . . ?
C15B C3B S2B 108.6 . . ?
O2B C4B N1B 127.3 . . ?
O2B C4B C3B 125.3 . . ?
N1B C4B C3B 107.5 . . ?
O3B C5B N2B 125.0 . . ?
O3B C5B C6B 128.0 . . ?
N2B C5B C6B 107.0 . . ?
C7B C6B C5B 108.9 . . ?
C7B C6B S1B 125.6 . . ?
C5B C6B S1B 125.5 . . ?
C6B C7B C8B 107.2 . . ?
C6B C7B S2B 127.0 . . ?
C8B C7B S2B 125.8 . . ?
O4B C8B N2B 125.7 . . ?
O4B C8B C7B 128.2 . . ?
N2B C8B C7B 106.1 . . ?
C10B C9B N1B 141.4 . . ?
C10B C9B H9C 101.7 . . ?
N1B C9B H9C 101.7 . . ?
C10B C9B H9D 101.7 . . ?
N1B C9B H9D 101.7 . . ?
H9C C9B H9D 104.7 . . ?
C11B C10B C9B 120.6 . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N2B C12B C13B 113.5 . . ?
N2B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
N2B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C14B C13B C12B 121.5 . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 108.4 . . ?
C16B C15B C3B 107.5 . . ?
C28B C15B C3B 107.2 . . ?
C16B C15B Br1B 109.2(2) . . ?
C28B C15B Br1B 110.5(2) . . ?
C3B C15B Br1B 113.8(3) . . ?
C17B C16B C21B 119.1 . . ?
C17B C16B C15B 128.8 . . ?
C21B C16B C15B 112.0 . . ?
C18B C17B C16B 121.0 . . ?
C18B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
C19B C18B C17B 120.1 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 120.1 . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C21B C20B C19B 118.6 . . ?
C21B C20B H20B 120.7 . . ?
C19B C20B H20B 120.7 . . ?
C16B C21B C20B 121.0 . . ?
C16B C21B C22B 113.2 . . ?
C20B C21B C22B 125.5 . . ?
C23B C22B C21B 109.0 . . ?
C23B C22B C2B 108.8 . . ?
C21B C22B C2B 106.4 . . ?
C23B C22B H22B 110.9 . . ?
C21B C22B H22B 110.9 . . ?
C2B C22B H22B 110.9 . . ?
C24B C23B C28B 120.8 . . ?
C24B C23B C22B 127.3 . . ?
C28B C23B C22B 111.7 . . ?
C25B C24B C23B 118.6 . . ?
C25B C24B H24B 120.7 . . ?
C23B C24B H24B 120.7 . . ?
C24B C25B C26B 120.7 . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C27B C26B C25B 121.7 . . ?
C27B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C28B C27B C26B 118.5 . . ?
C28B C27B H27B 120.7 . . ?
C26B C27B H27B 120.7 . . ?
C27B C28B C23B 119.6 . . ?
C27B C28B C15B 128.0 . . ?
C23B C28B C15B 112.2 . . ?
C1B N1B C4B 114.9 . . ?
C1B N1B C9B 121.9 . . ?
C4B N1B C9B 123.0 . . ?
C5B N2B C8B 110.9 . . ?
C5B N2B C12B 125.1 . . ?
C8B N2B C12B 124.0 . . ?
C6B S1B C2B 100.5 . . ?
C7B S2B C3B 102.2 . . ?

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
O1A C1A C2A C3A -176.5(4) . . . . ?
N1A C1A C2A C3A 1.2(4) . . . . ?
O1A C1A C2A S1A 4.1(6) . . . . ?
N1A C1A C2A S1A -178.2(3) . . . . ?
C1A C2A C3A C4A -2.0(3) . . . . ?
S1A C2A C3A C4A 177.3(3) . . . . ?
C1A C2A C3A S2A 179.3(3) . . . . ?
S1A C2A C3A S2A -1.4(5) . . . . ?
C2A C3A C4A O2A -178.3(3) . . . . ?
S2A C3A C4A O2A 0.6(5) . . . . ?
C2A C3A C4A N1A 2.2(3) . . . . ?
S2A C3A C4A N1A -178.9(2) . . . . ?
O3A C5A C6A C7A -179.9(3) . . . . ?
N2A C5A C6A C7A 0.2(3) . . . . ?
O3A C5A C6A S1A -0.6(5) . . . . ?
N2A C5A C6A S1A 179.6(2) . . . . ?
C5A C6A C7A C8A -0.8(3) . . . . ?
S1A C6A C7A C8A 180.0(2) . . . . ?
C5A C6A C7A S2A -179.7(2) . . . . ?
S1A C6A C7A S2A 1.1(5) . . . . ?
C6A C7A C8A O4A -177.7(3) . . . . ?
S2A C7A C8A O4A 1.4(4) . . . . ?
C6A C7A C8A N2A 1.1(3) . . . . ?
S2A C7A C8A N2A -179.8(2) . . . . ?
N1A C9A C10A C11A 112.6(4) . . . . ?
N2A C12A C13A C14A 122.1(4) . . . . ?
O2A C4A N1A C1A 179.1(4) . . . . ?
C3A C4A N1A C1A -1.4(4) . . . . ?
O2A C4A N1A C9A 4.3(6) . . . . ?
C3A C4A N1A C9A -176.2(3) . . . . ?
O1A C1A N1A C4A 177.9(4) . . . . ?
C2A C1A N1A C4A 0.2(4) . . . . ?
O1A C1A N1A C9A -7.2(7) . . . . ?
C2A C1A N1A C9A 175.0(3) . . . . ?
C10A C9A N1A C4A 90.8(4) . . . . ?
C10A C9A N1A C1A -83.2(5) . . . . ?
O3A C5A N2A C8A -179.3(3) . . . . ?
C6A C5A N2A C8A 0.5(4) . . . . ?
O3A C5A N2A C12A -1.8(6) . . . . ?
C6A C5A N2A C12A 178.1(3) . . . . ?
O4A C8A N2A C5A 177.9(3) . . . . ?
C7A C8A N2A C5A -1.0(4) . . . . ?
O4A C8A N2A C12A 0.4(6) . . . . ?
C7A C8A N2A C12A -178.5(3) . . . . ?
C13A C12A N2A C5A -79.8(4) . . . . ?
C13A C12A N2A C8A 97.4(4) . . . . ?
C3A C2A S1A C6A 4.2(3) . . . . ?
C1A C2A S1A C6A -176.5(3) . . . . ?
C7A C6A S1A C2A -4.1(3) . . . . ?
C5A C6A S1A C2A 176.8(2) . . . . ?
C6A C7A S2A C3A 2.4(3) . . . . ?
C8A C7A S2A C3A -176.5(2) . . . . ?
C2A C3A S2A C7A -2.2(3) . . . . ?
C4A C3A S2A C7A 179.2(2) . . . . ?
C28A C15A C16A C17A 179.6(3) . . . . ?
Br1A C15A C16A C17A 0.8(5) . . . . ?
C28A C15A C16A C21A 0.0(5) . . . . ?
Br1A C15A C16A C21A -178.7(3) . . . . ?
C15A C16A C17A C18A -177.3(3) . . . . ?
C21A C16A C17A C18A 2.2(5) . . . . ?
C16A C17A C18A C19A -1.3(5) . . . . ?
C17A C18A C19A C20A -1.5(5) . . . . ?
C18A C19A C20A C21A 3.3(6) . . . . ?
C19A C20A C21A C22A 178.0(4) . . . . ?
C19A C20A C21A C16A -2.3(6) . . . . ?
C15A C16A C21A C22A -1.1(5) . . . . ?
C17A C16A C21A C22A 179.3(3) . . . . ?
C15A C16A C21A C20A 179.1(3) . . . . ?
C17A C16A C21A C20A -0.4(5) . . . . ?
C20A C21A C22A C23A -178.9(3) . . . . ?
C16A C21A C22A C23A 1.3(5) . . . . ?
C21A C22A C23A C28A -0.4(5) . . . . ?
C21A C22A C23A C24A 179.4(3) . . . . ?
C22A C23A C24A C25A -178.8(3) . . . . ?
C28A C23A C24A C25A 1.0(5) . . . . ?
C23A C24A C25A C26A -0.5(6) . . . . ?
C24A C25A C26A C27A -0.8(5) . . . . ?
C25A C26A C27A C28A 1.6(6) . . . . ?
C16A C15A C28A C23A 0.9(4) . . . . ?
Br1A C15A C28A C23A 179.6(2) . . . . ?
C16A C15A C28A C27A -179.5(3) . . . . ?
Br1A C15A C28A C27A -0.7(4) . . . . ?
C22A C23A C28A C15A -0.7(4) . . . . ?
C24A C23A C28A C15A 179.5(3) . . . . ?
C22A C23A C28A C27A 179.6(3) . . . . ?
C24A C23A C28A C27A -0.2(5) . . . . ?
C26A C27A C28A C15A 179.2(3) . . . . ?
C26A C27A C28A C23A -1.1(5) . . . . ?
O1B C1B C2B C22B -56.9 . . . . ?
N1B C1B C2B C22B 120.5 . . . . ?
O1B C1B C2B C3B -174.4 . . . . ?
N1B C1B C2B C3B 3.1 . . . . ?
O1B C1B C2B S1B 60.5 . . . . ?
N1B C1B C2B S1B -122.1 . . . . ?
C1B C2B C3B C4B -3.6 . . . . ?
C22B C2B C3B C4B -121.6 . . . . ?
S1B C2B C3B C4B 110.5 . . . . ?
C1B C2B C3B C15B 114.1 . . . . ?
C22B C2B C3B C15B -3.8 . . . . ?
S1B C2B C3B C15B -131.7 . . . . ?
C1B C2B C3B S2B -122.0 . . . . ?
C22B C2B C3B S2B 120.1 . . . . ?
S1B C2B C3B S2B -7.8 . . . . ?
C2B C3B C4B O2B -175.7 . . . . ?
C15B C3B C4B O2B 69.5 . . . . ?
S2B C3B C4B O2B -48.8 . . . . ?
C2B C3B C4B N1B 3.1 . . . . ?
C15B C3B C4B N1B -111.7 . . . . ?
S2B C3B C4B N1B 130.0 . . . . ?
O3B C5B C6B C7B -178.5 . . . . ?
N2B C5B C6B C7B 0.2 . . . . ?
O3B C5B C6B S1B 2.0 . . . . ?
N2B C5B C6B S1B -179.3 . . . . ?
C5B C6B C7B C8B -1.4 . . . . ?
S1B C6B C7B C8B 178.1 . . . . ?
C5B C6B C7B S2B 179.1 . . . . ?
S1B C6B C7B S2B -1.4 . . . . ?
C6B C7B C8B O4B -179.5 . . . . ?
S2B C7B C8B O4B 0.0 . . . . ?
C6B C7B C8B N2B 2.1 . . . . ?
S2B C7B C8B N2B -178.4 . . . . ?
N1B C9B C10B C11B 179.4 . . . . ?
N2B C12B C13B C14B -155.2 . . . . ?
C4B C3B C15B C16B 56.6 . . . . ?
C2B C3B C15B C16B -56.1 . . . . ?
S2B C3B C15B C16B 173.6 . . . . ?
C4B C3B C15B C28B 173.0 . . . . ?
C2B C3B C15B C28B 60.4 . . . . ?
S2B C3B C15B C28B -70.0 . . . . ?
C4B C3B C15B Br1B -64.5(2) . . . . ?
C2B C3B C15B Br1B -177.1(2) . . . . ?
S2B C3B C15B Br1B 52.5(2) . . . . ?
C28B C15B C16B C17B 130.0 . . . . ?
C3B C15B C16B C17B -114.3 . . . . ?
Br1B C15B C16B C17B 9.6(3) . . . . ?
C28B C15B C16B C21B -53.2 . . . . ?
C3B C15B C16B C21B 62.4 . . . . ?
Br1B C15B C16B C21B -173.7(3) . . . . ?
C21B C16B C17B C18B -1.1 . . . . ?
C15B C16B C17B C18B 175.5 . . . . ?
C16B C17B C18B C19B 1.5 . . . . ?
C17B C18B C19B C20B -1.5 . . . . ?
C18B C19B C20B C21B 1.1 . . . . ?
C17B C16B C21B C20B 0.6 . . . . ?
C15B C16B C21B C20B -176.5 . . . . ?
C17B C16B C21B C22B 174.7 . . . . ?
C15B C16B C21B C22B -2.4 . . . . ?
C19B C20B C21B C16B -0.6 . . . . ?
C19B C20B C21B C22B -173.9 . . . . ?
C16B C21B C22B C23B 57.4 . . . . ?
C20B C21B C22B C23B -128.9 . . . . ?
C16B C21B C22B C2B -59.8 . . . . ?
C20B C21B C22B C2B 114.0 . . . . ?
C1B C2B C22B C23B -170.8 . . . . ?
C3B C2B C22B C23B -56.6 . . . . ?
S1B C2B C22B C23B 76.2 . . . . ?
C1B C2B C22B C21B -53.6 . . . . ?
C3B C2B C22B C21B 60.7 . . . . ?
S1B C2B C22B C21B -166.5 . . . . ?
C21B C22B C23B C24B 130.6 . . . . ?
C2B C22B C23B C24B -113.9 . . . . ?
C21B C22B C23B C28B -53.6 . . . . ?
C2B C22B C23B C28B 61.9 . . . . ?
C28B C23B C24B C25B -1.1 . . . . ?
C22B C23B C24B C25B 174.3 . . . . ?
C23B C24B C25B C26B 2.3 . . . . ?
C24B C25B C26B C27B -1.4 . . . . ?
C25B C26B C27B C28B -0.9 . . . . ?
C26B C27B C28B C23B 2.1 . . . . ?
C26B C27B C28B C15B -172.1 . . . . ?
C24B C23B C28B C27B -1.1 . . . . ?
C22B C23B C28B C27B -177.2 . . . . ?
C24B C23B C28B C15B 173.9 . . . . ?
C22B C23B C28B C15B -2.2 . . . . ?
C16B C15B C28B C27B -129.3 . . . . ?
C3B C15B C28B C27B 114.9 . . . . ?
Br1B C15B C28B C27B -9.7(3) . . . . ?
C16B C15B C28B C23B 56.2 . . . . ?
C3B C15B C28B C23B -59.7 . . . . ?
Br1B C15B C28B C23B 175.8(3) . . . . ?
O1B C1B N1B C4B 176.2 . . . . ?
C2B C1B N1B C4B -1.2 . . . . ?
O1B C1B N1B C9B -9.1 . . . . ?
C2B C1B N1B C9B 173.4 . . . . ?
O2B C4B N1B C1B 177.5 . . . . ?
C3B C4B N1B C1B -1.3 . . . . ?
O2B C4B N1B C9B 2.9 . . . . ?
C3B C4B N1B C9B -175.9 . . . . ?
C10B C9B N1B C1B 13.2 . . . . ?
C10B C9B N1B C4B -172.6 . . . . ?
O3B C5B N2B C8B 179.9 . . . . ?
C6B C5B N2B C8B 1.2 . . . . ?
O3B C5B N2B C12B 0.0 . . . . ?
C6B C5B N2B C12B -178.7 . . . . ?
O4B C8B N2B C5B 179.5 . . . . ?
C7B C8B N2B C5B -2.1 . . . . ?
O4B C8B N2B C12B -0.6 . . . . ?
C7B C8B N2B C12B 177.9 . . . . ?
C13B C12B N2B C5B -67.1 . . . . ?
C13B C12B N2B C8B 113.0 . . . . ?
C7B C6B S1B C2B -39.8 . . . . ?
C5B C6B S1B C2B 139.6 . . . . ?
C1B C2B S1B C6B 156.2 . . . . ?
C22B C2B S1B C6B -86.3 . . . . ?
C3B C2B S1B C6B 41.3 . . . . ?
C6B C7B S2B C3B 39.2 . . . . ?
C8B C7B S2B C3B -140.2 . . . . ?
C4B C3B S2B C7B -147.6 . . . . ?
C2B C3B S2B C7B -30.8 . . . . ?
C15B C3B S2B C7B 92.4 . . . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_19days_reaction_p21_refine
_database_code_depnum_ccdc_archive 'CCDC 1409363'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.294(C28 H19 Br N2 O4 S2), 0.706(C14 H10 N2 O4 S2), 0.706(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.8617(8)
_cell_length_b                   13.7077(8)
_cell_length_c                   14.5846(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.297(2)
_cell_angle_gamma                90
_cell_volume                     2441.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.75

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.895
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.8994
_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            61508
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0829
_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         2.891
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8587
_reflns_number_gt                6176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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)+(0.0565P)²+13.9113P] 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_abs_structure_details 
;
 Flack x determined using 2413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.511(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8587
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     915
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 -0.071(2) 0.5856(16) -0.2130(15) 0.036(6) Uani 0.728(8) 1 d . . P A 1
C2A C -0.049(2) 0.5797(18) -0.1022(17) 0.038(6) Uani 0.728(8) 1 d . . P A 1
C3A C 0.057(2) 0.5752(18) -0.0674(17) 0.038(5) Uani 0.728(8) 1 d . . P A 1
C4A C 0.110(2) 0.5791(18) -0.1502(16) 0.038(6) Uani 0.728(8) 1 d . . P A 1
C5A C -0.1208(18) 0.5803(18) 0.1411(16) 0.031(5) Uani 0.728(8) 1 d . . P A 1
C6A C -0.0687(18) 0.5775(16) 0.0652(16) 0.025(5) Uani 0.728(8) 1 d . . P A 1
C7A C 0.0407(15) 0.5762(14) 0.1062(14) 0.017(4) Uani 0.728(8) 1 d . . P A 1
C8A C 0.0683(17) 0.5791(17) 0.2110(17) 0.030(5) Uani 0.728(8) 1 d . . P A 1
C12A C -0.041(2) 0.5842(18) 0.3278(18) 0.045(6) Uani 0.728(8) 1 d D . P A 1
H12A H 0.0269 0.5578 0.3743 0.054 Uiso 0.728(8) 1 calc R U P A 1
H12B H -0.1026 0.5426 0.3308 0.054 Uiso 0.728(8) 1 calc R U P A 1
C13A C -0.059(2) 0.689(2) 0.3584(18) 0.054(7) Uani 0.728(8) 1 d D . P A 1
H13A H -0.0074 0.7369 0.3550 0.064 Uiso 0.728(8) 1 calc R U P A 1
C14A C -0.137(3) 0.716(2) 0.387(2) 0.076(9) Uani 0.728(8) 1 d D U P A 1
H14A H -0.1907 0.6710 0.3917 0.092 Uiso 0.728(8) 1 calc R U P A 1
H14B H -0.1413 0.7827 0.4044 0.092 Uiso 0.728(8) 1 calc R U P A 1
N1A N 0.0272(18) 0.5811(15) -0.2260(15) 0.043(5) Uani 0.728(8) 1 d . . P A 1
N2A N -0.0319(16) 0.5792(16) 0.2317(13) 0.035(5) Uani 0.728(8) 1 d . . P A 1
O1A O -0.1649(14) 0.5919(15) -0.2710(11) 0.040(4) Uani 0.728(8) 1 d . . P A 1
O2A O 0.2060(13) 0.5713(15) -0.1391(12) 0.045(5) Uani 0.728(8) 1 d . . P A 1
O3A O -0.2154(15) 0.5815(15) 0.1344(12) 0.038(4) Uani 0.728(8) 1 d . . P A 1
O4A O 0.1547(14) 0.5817(15) 0.2681(12) 0.039(4) Uani 0.728(8) 1 d . . P A 1
S1A S -0.1521(5) 0.5739(8) -0.0534(5) 0.0305(15) Uani 0.728(8) 1 d . . P A 1
S2A S 0.1455(5) 0.5697(7) 0.0522(4) 0.0254(15) Uani 0.728(8) 1 d . . P A 1
C9A C 0.046(2) 0.5791(15) -0.3230(15) 0.042(6) Uani 0.728(8) 1 d D U P A 1
H9A H 0.1235 0.5960 -0.3146 0.050 Uiso 0.728(8) 1 calc R U P A 1
H9B H -0.0008 0.6285 -0.3659 0.050 Uiso 0.728(8) 1 calc R U P A 1
C10A C 0.021(2) 0.4774(15) -0.3706(16) 0.052(7) Uani 0.728(8) 1 d D . P A 1
H10A H 0.0709 0.4271 -0.3412 0.062 Uiso 0.728(8) 1 calc R U P A 1
C11A C -0.057(2) 0.453(2) -0.4422(17) 0.059(7) Uani 0.728(8) 1 d D . P A 1
H11A H -0.1099 0.4993 -0.4751 0.071 Uiso 0.728(8) 1 calc R U P A 1
H11B H -0.0626 0.3869 -0.4640 0.071 Uiso 0.728(8) 1 calc R U P A 1
C15A C 0.1300(13) 0.8218(17) -0.0488(13) 0.022(4) Uani 0.728(8) 1 d . U P A 1
C16A C 0.0778(14) 0.8263(16) -0.1491(13) 0.022(4) Uani 0.728(8) 1 d . U P A 1
C17A C 0.1364(19) 0.8295(17) -0.2191(15) 0.036(5) Uani 0.728(8) 1 d . . P A 1
H17A H 0.2141 0.8261 -0.1976 0.043 Uiso 0.728(8) 1 calc R U P A 1
C18A C 0.0813(19) 0.8373(18) -0.3164(17) 0.043(6) Uani 0.728(8) 1 d . . P A 1
H18A H 0.1202 0.8415 -0.3620 0.051 Uiso 0.728(8) 1 calc R U P A 1
C19A C -0.036(2) 0.8389(18) -0.3474(16) 0.044(6) Uani 0.728(8) 1 d . . P A 1
H19A H -0.0745 0.8435 -0.4145 0.053 Uiso 0.728(8) 1 calc R U P A 1
C20A C -0.097(2) 0.8338(17) -0.2808(17) 0.041(6) Uani 0.728(8) 1 d . . P A 1
H20A H -0.1750 0.8355 -0.3022 0.049 Uiso 0.728(8) 1 calc R U P A 1
C21A C -0.0366(17) 0.8261(18) -0.1812(15) 0.033(5) Uani 0.728(8) 1 d . . P A 1
C22A C -0.0966(16) 0.8286(18) -0.1181(15) 0.033(5) Uani 0.728(8) 1 d . . P A 1
H22A H -0.1741 0.8341 -0.1428 0.039 Uiso 0.728(8) 1 calc R U P A 1
C23A C -0.0444(14) 0.8230(18) -0.0151(12) 0.023(4) Uani 0.728(8) 1 d . . P A 1
C24A C -0.1054(17) 0.8242(17) 0.0476(15) 0.029(4) Uani 0.728(8) 1 d . . P A 1
H24A H -0.1831 0.8230 0.0236 0.035 Uiso 0.728(8) 1 calc R U P A 1
C25A C -0.054(2) 0.8272(19) 0.1420(17) 0.038(5) Uani 0.728(8) 1 d . . P A 1
H25A H -0.0962 0.8296 0.1848 0.046 Uiso 0.728(8) 1 calc R U P A 1
C26A C 0.058(2) 0.8270(18) 0.1801(17) 0.036(5) Uani 0.728(8) 1 d . . P A 1
H26A H 0.0915 0.8305 0.2480 0.043 Uiso 0.728(8) 1 calc R U P A 1
C27A C 0.1226(15) 0.8215(16) 0.1181(14) 0.026(4) Uani 0.728(8) 1 d . . P A 1
H27A H 0.2000 0.8166 0.1442 0.032 Uiso 0.728(8) 1 calc R U P A 1
C28A C 0.0733(15) 0.8234(16) 0.0202(12) 0.021(4) Uani 0.728(8) 1 d . . P A 1
Br1A Br 0.2857(2) 0.8222(6) -0.00338(16) 0.0358(10) Uani 0.728(8) 1 d . . P A 1
C1B C -0.0719(10) 0.6292(15) -0.2175(11) 0.073(6) Uani 0.272(8) 1 d DG U P A 2
C2B C -0.0527(7) 0.6630(12) -0.1125(11) 0.062(5) Uani 0.272(8) 1 d DG U P A 2
C3B C 0.0803(7) 0.6563(9) -0.0657(8) 0.061(5) Uani 0.272(8) 1 d DG U P A 2
C4B C 0.1140(11) 0.6010(10) -0.1482(9) 0.072(7) Uani 0.272(8) 1 d DG U P A 2
C5B C -0.1229(15) 0.6032(19) 0.1383(17) 0.078(8) Uani 0.272(8) 1 d DG U P A 2
C6B C -0.0689(12) 0.5895(15) 0.0609(15) 0.074(7) Uani 0.272(8) 1 d DG U P A 2
C7B C 0.0373(12) 0.5905(12) 0.1021(12) 0.071(7) Uani 0.272(8) 1 d DG U P A 2
C8B C 0.0611(15) 0.5998(16) 0.2086(12) 0.076(8) Uani 0.272(8) 1 d DG U P A 2
C15B C 0.1267(5) 0.7559(8) -0.0461(7) 0.050(4) Uani 0.272(8) 1 d DG U P A 2
C16B C 0.0863(8) 0.8131(10) -0.1401(8) 0.052(6) Uani 0.272(8) 1 d DG U P A 2
C17B C 0.1477(11) 0.8478(11) -0.1946(7) 0.056(7) Uani 0.272(8) 1 d DG U P A 2
H17B H 0.2251 0.8413 -0.1734 0.068 Uiso 0.272(8) 1 calc R U P A 2
C18B C 0.0933(15) 0.8926(15) -0.2819(9) 0.063(8) Uani 0.272(8) 1 d DG U P A 2
H18B H 0.1363 0.9240 -0.3156 0.076 Uiso 0.272(8) 1 calc R U P A 2
C19B C -0.0233(15) 0.8947(17) -0.3246(11) 0.062(8) Uani 0.272(8) 1 d DG U P A 2
H19B H -0.0578 0.9181 -0.3882 0.074 Uiso 0.272(8) 1 calc R U P A 2
C20B C -0.0826(11) 0.8598(16) -0.2662(12) 0.058(8) Uani 0.272(8) 1 d DG U P A 2
H20B H -0.1603 0.8630 -0.2878 0.070 Uiso 0.272(8) 1 calc R U P A 2
C21B C -0.0271(8) 0.8199(13) -0.1751(10) 0.053(6) Uani 0.272(8) 1 d DG U P A 2
C22B C -0.0856(5) 0.7669(13) -0.1144(12) 0.055(5) Uani 0.272(8) 1 d DG U P A 2
H22B H -0.1669 0.7749 -0.1411 0.066 Uiso 0.272(8) 1 calc R U P A 2
C23B C -0.0405(6) 0.8051(12) -0.0091(12) 0.052(6) Uani 0.272(8) 1 d DG U P A 2
C24B C -0.0989(9) 0.8370(15) 0.0514(16) 0.057(8) Uani 0.272(8) 1 d DG U P A 2
H24B H -0.1759 0.8429 0.0229 0.068 Uiso 0.272(8) 1 calc R U P A 2
C25B C -0.0575(13) 0.8607(17) 0.1472(16) 0.059(8) Uani 0.272(8) 1 d DG U P A 2
H25B H -0.1006 0.8772 0.1873 0.070 Uiso 0.272(8) 1 calc R U P A 2
C26B C 0.0661(13) 0.8571(15) 0.1805(12) 0.055(8) Uani 0.272(8) 1 d DG U P A 2
H26B H 0.1035 0.8713 0.2464 0.066 Uiso 0.272(8) 1 calc R U P A 2
C27B C 0.1260(10) 0.8353(11) 0.1239(10) 0.051(8) Uani 0.272(8) 1 d DG U P A 2
H27B H 0.2032 0.8431 0.1483 0.061 Uiso 0.272(8) 1 calc R U P A 2
C28B C 0.0784(6) 0.8010(9) 0.0286(9) 0.050(6) Uani 0.272(8) 1 d DG U P A 2
O1B O -0.1679(11) 0.6265(18) -0.2693(14) 0.073(12) Uani 0.272(8) 1 d DG U P A 2
O2B O 0.2052(12) 0.5789(9) -0.1376(10) 0.081(14) Uani 0.272(8) 1 d DG U P A 2
O3B O -0.2218(15) 0.610(2) 0.128(2) 0.081(12) Uani 0.272(8) 1 d DG U P A 2
O4B O 0.1469(17) 0.6018(17) 0.2701(11) 0.077(13) Uani 0.272(8) 1 d DG U P A 2
S1B S -0.1434(10) 0.5845(15) -0.0628(16) 0.077(6) Uani 0.272(8) 1 d DG U P A 2
S2B S 0.1365(11) 0.5788(8) 0.0447(10) 0.070(6) Uani 0.272(8) 1 d DG U P A 2
Br1B Br 0.2859(5) 0.7575(8) 0.0137(6) 0.046(2) Uani 0.272(8) 1 d DG U P A 2
N1B N 0.0213(12) 0.5975(13) -0.2265(10) 0.080(7) Uani 0.272(8) 1 d DG U P A 2
C9B C 0.0095(17) 0.5480(17) -0.3180(11) 0.095(9) Uani 0.272(8) 1 d DG U P A 2
H9C H 0.0603 0.4919 -0.3089 0.114 Uiso 0.272(8) 1 calc R U P A 2
H9D H -0.0665 0.5247 -0.3483 0.114 Uiso 0.272(8) 1 calc R U P A 2
C10B C 0.0370(18) 0.6229(19) -0.3745(8) 0.106(11) Uani 0.272(8) 1 d DG U P A 2
H10B H -0.0123 0.6764 -0.3862 0.127 Uiso 0.272(8) 1 calc R U P A 2
C11B C 0.120(2) 0.635(2) -0.4161(8) 0.128(16) Uani 0.272(8) 1 d DG U P A 2
H11C H 0.1735 0.5859 -0.4090 0.154 Uiso 0.272(8) 1 calc R U P A 2
H11D H 0.1220 0.6925 -0.4517 0.154 Uiso 0.272(8) 1 calc R U P A 2
N2B N -0.0383(17) 0.6097(19) 0.2222(15) 0.079(8) Uani 0.272(8) 1 d DG U P A 2
C12B C -0.054(2) 0.614(2) 0.3203(17) 0.085(10) Uani 0.272(8) 1 d DG U P A 2
H12C H 0.0154 0.5942 0.3702 0.102 Uiso 0.272(8) 1 calc R U P A 2
H12D H -0.1115 0.5671 0.3227 0.102 Uiso 0.272(8) 1 calc R U P A 2
C13B C -0.085(2) 0.715(3) 0.3413(18) 0.090(12) Uani 0.272(8) 1 d DG U P A 2
H13B H -0.0309 0.7651 0.3564 0.108 Uiso 0.272(8) 1 calc R U P A 2
C14B C -0.174(2) 0.734(3) 0.339(2) 0.090(16) Uani 0.272(8) 1 d DG U P A 2
H14C H -0.2289 0.6851 0.3243 0.109 Uiso 0.272(8) 1 calc R U P A 2
H14D H -0.1918 0.7988 0.3528 0.109 Uiso 0.272(8) 1 calc R U P A 2
C1C C 0.5759(16) 0.9377(16) 0.7127(18) 0.027(5) Uani 0.685(5) 1 d . . P B 1
C2C C 0.5481(17) 0.9432(15) 0.6100(15) 0.022(4) Uani 0.685(5) 1 d . U P B 1
C3C C 0.4369(15) 0.9442(15) 0.5678(15) 0.019(4) Uani 0.685(5) 1 d . U P B 1
C4C C 0.3879(18) 0.9478(16) 0.6436(17) 0.031(5) Uani 0.685(5) 1 d . U P B 1
C5C C 0.614(2) 0.9460(17) 0.3516(18) 0.032(6) Uani 0.685(5) 1 d . . P B 1
C6C C 0.5684(19) 0.9465(17) 0.4382(16) 0.026(5) Uani 0.685(5) 1 d . . P B 1
C7C C 0.4604(18) 0.9524(17) 0.4008(16) 0.028(5) Uani 0.685(5) 1 d . . P B 1
C8C C 0.4343(19) 0.9492(17) 0.2895(15) 0.026(5) Uani 0.685(5) 1 d . U P B 1
C12C C 0.547(2) 0.9435(18) 0.1781(16) 0.030(5) Uani 0.685(5) 1 d . U P B 1
H12E H 0.4799 0.9699 0.1300 0.035 Uiso 0.685(5) 1 calc R U P B 1
H12F H 0.6092 0.9852 0.1776 0.035 Uiso 0.685(5) 1 calc R U P B 1
C13C C 0.565(2) 0.8443(19) 0.1514(18) 0.036(6) Uani 0.685(5) 1 d . . P B 1
H13C H 0.5154 0.7942 0.1539 0.043 Uiso 0.685(5) 1 calc R U P B 1
C14C C 0.650(2) 0.823(3) 0.124(3) 0.087(16) Uani 0.685(5) 1 d . . P B 1
H14E H 0.7002 0.8728 0.1213 0.105 Uiso 0.685(5) 1 calc R U P B 1
H14F H 0.6610 0.7580 0.1069 0.105 Uiso 0.685(5) 1 calc R U P B 1
N1C N 0.4742(15) 0.9386(14) 0.7362(12) 0.028(4) Uani 0.685(5) 1 d . . P B 1
N2C N 0.5330(16) 0.9463(16) 0.2754(14) 0.030(5) Uani 0.685(5) 1 d . . P B 1
O1C O 0.6604(16) 0.9364(17) 0.7730(14) 0.046(5) Uani 0.685(5) 1 d . . P B 1
O2C O 0.2914(15) 0.9487(16) 0.6413(14) 0.044(5) Uani 0.685(5) 1 d . . P B 1
O3C O 0.7135(14) 0.9427(17) 0.3628(15) 0.049(7) Uani 0.685(5) 1 d . U P B 1
O4C O 0.3403(12) 0.9524(14) 0.2293(11) 0.034(5) Uani 0.685(5) 1 d . . P B 1
S5C S 0.6534(6) 0.9481(8) 0.5568(5) 0.0298(15) Uani 0.685(5) 1 d . . P B 1
S6C S 0.3545(5) 0.9533(8) 0.4514(5) 0.0341(16) Uani 0.685(5) 1 d . . P B 1
C9C C 0.4713(17) 0.9384(7) 0.8357(14) 0.029(5) Uani 0.685(5) 1 d D U P B 1
H9E H 0.5353 0.9019 0.8769 0.034 Uiso 0.685(5) 1 calc R U P B 1
H9F H 0.4043 0.9043 0.8380 0.034 Uiso 0.685(5) 1 calc R U P B 1
C10C C 0.4725(16) 1.0402(7) 0.8754(15) 0.044(6) Uani 0.685(5) 1 d D U P B 1
H10C H 0.4149 1.0839 0.8443 0.052 Uiso 0.685(5) 1 calc R U P B 1
C11C C 0.542(2) 1.0665(14) 0.9433(16) 0.080(10) Uani 0.685(5) 1 d D U P B 1
H11E H 0.6004 1.0235 0.9751 0.095 Uiso 0.685(5) 1 calc R U P B 1
H11F H 0.5412 1.1310 0.9669 0.095 Uiso 0.685(5) 1 calc R U P B 1
C15C C 0.3702(15) 0.6960(16) 0.5501(15) 0.025(4) Uani 0.685(5) 1 d . . P B 1
C16C C 0.4201(18) 0.6961(18) 0.6521(18) 0.034(5) Uani 0.685(5) 1 d . . P B 1
C17C C 0.3659(16) 0.6927(17) 0.7217(16) 0.027(5) Uani 0.685(5) 1 d . U P B 1
H17C H 0.2882 0.6940 0.7026 0.033 Uiso 0.685(5) 1 calc R U P B 1
C18C C 0.425(2) 0.6877(18) 0.8160(16) 0.037(6) Uani 0.685(5) 1 d . . P B 1
H18C H 0.3865 0.6862 0.8619 0.044 Uiso 0.685(5) 1 calc R U P B 1
C19C C 0.534(2) 0.6847(19) 0.849(2) 0.041(6) Uani 0.685(5) 1 d . . P B 1
H19C H 0.5703 0.6798 0.9161 0.049 Uiso 0.685(5) 1 calc R U P B 1
C20C C 0.5915(17) 0.6885(17) 0.7864(15) 0.027(5) Uani 0.685(5) 1 d . . P B 1
H20C H 0.6692 0.6879 0.8112 0.033 Uiso 0.685(5) 1 calc R U P B 1
C21C C 0.5415(16) 0.6932(17) 0.6869(16) 0.027(5) Uani 0.685(5) 1 d . U P B 1
C22C C 0.5965(16) 0.6965(16) 0.6173(16) 0.026(5) Uani 0.685(5) 1 d . U P B 1
H22C H 0.6743 0.6982 0.6389 0.032 Uiso 0.685(5) 1 calc R U P B 1
C23C C 0.5464(18) 0.6973(19) 0.5258(18) 0.038(5) Uani 0.685(5) 1 d . . P B 1
C24C C 0.608(2) 0.695(2) 0.458(2) 0.047(7) Uani 0.685(5) 1 d . . P B 1
H24C H 0.6852 0.6927 0.4802 0.056 Uiso 0.685(5) 1 calc R U P B 1
C25C C 0.549(2) 0.697(2) 0.3539(17) 0.038(6) Uani 0.685(5) 1 d . . P B 1
H25C H 0.5898 0.6971 0.3094 0.046 Uiso 0.685(5) 1 calc R U P B 1
C26C C 0.437(2) 0.6994(19) 0.3200(17) 0.038(6) Uani 0.685(5) 1 d . . P B 1
H26C H 0.4003 0.7019 0.2524 0.045 Uiso 0.685(5) 1 calc R U P B 1
C27C C 0.378(2) 0.698(2) 0.3804(18) 0.043(6) Uani 0.685(5) 1 d . . P B 1
H27C H 0.3002 0.6988 0.3543 0.052 Uiso 0.685(5) 1 calc R U P B 1
C28C C 0.4282(16) 0.6946(19) 0.4866(16) 0.034(5) Uani 0.685(5) 1 d . . P B 1
Br1C Br 0.21462(18) 0.6958(5) 0.50513(17) 0.0419(9) Uani 0.685(5) 1 d . . P B 1
C1D C 0.5686(9) 0.9368(13) 0.7133(10) 0.083(6) Uani 0.315(5) 1 d DG U P B 2
C2D C 0.5510(6) 0.8995(11) 0.6099(10) 0.074(5) Uani 0.315(5) 1 d DG U P B 2
C3D C 0.4181(6) 0.9042(8) 0.5622(8) 0.074(5) Uani 0.315(5) 1 d DG U P B 2
C4D C 0.3826(9) 0.9623(9) 0.6419(9) 0.083(7) Uani 0.315(5) 1 d DG U P B 2
C5D C 0.6213(13) 0.9442(17) 0.3577(15) 0.070(9) Uani 0.315(5) 1 d DG U P B 2
C6D C 0.5664(10) 0.9641(13) 0.4335(13) 0.071(9) Uani 0.315(5) 1 d DG U P B 2
C7D C 0.4604(11) 0.9613(12) 0.3918(11) 0.068(9) Uani 0.315(5) 1 d DG U P B 2
C8D C 0.4374(14) 0.9413(15) 0.2869(11) 0.069(9) Uani 0.315(5) 1 d DG U P B 2
C15D C 0.3732(5) 0.8038(7) 0.5456(6) 0.073(5) Uani 0.315(5) 1 d DG U P B 2
C16D C 0.4137(7) 0.7487(9) 0.6405(7) 0.072(6) Uani 0.315(5) 1 d DG U P B 2
C17D C 0.3533(10) 0.7156(11) 0.6965(7) 0.072(7) Uani 0.315(5) 1 d DG U P B 2
H17D H 0.2755 0.7158 0.6730 0.086 Uiso 0.315(5) 1 calc R U P B 2
C18D C 0.4088(14) 0.6815(15) 0.7887(9) 0.070(9) Uani 0.315(5) 1 d DG U P B 2
H18D H 0.3664 0.6627 0.8287 0.085 Uiso 0.315(5) 1 calc R U P B 2
C19D C 0.5253(14) 0.6728(17) 0.8277(10) 0.071(9) Uani 0.315(5) 1 d DG U P B 2
H19D H 0.5605 0.6476 0.8905 0.086 Uiso 0.315(5) 1 calc R U P B 2
C20D C 0.5834(11) 0.7040(15) 0.7669(11) 0.072(8) Uani 0.315(5) 1 d DG U P B 2
H20D H 0.6610 0.6986 0.7870 0.086 Uiso 0.315(5) 1 calc R U P B 2
C21D C 0.5273(8) 0.7435(12) 0.6760(10) 0.072(6) Uani 0.315(5) 1 d DG U P B 2
C22D C 0.5853(5) 0.7959(12) 0.6146(11) 0.074(6) Uani 0.315(5) 1 d DG U P B 2
H22D H 0.6667 0.7889 0.6418 0.088 Uiso 0.315(5) 1 calc R U P B 2
C23D C 0.5413(6) 0.7551(11) 0.5102(12) 0.071(6) Uani 0.315(5) 1 d DG U P B 2
C24D C 0.6012(9) 0.7248(14) 0.4502(15) 0.072(8) Uani 0.315(5) 1 d DG U P B 2
H24D H 0.6785 0.7225 0.4784 0.086 Uiso 0.315(5) 1 calc R U P B 2
C25D C 0.5605(12) 0.6982(16) 0.3550(15) 0.071(9) Uani 0.315(5) 1 d DG U P B 2
H25D H 0.6037 0.6854 0.3142 0.085 Uiso 0.315(5) 1 calc R U P B 2
C26D C 0.4371(12) 0.6920(14) 0.3244(12) 0.071(9) Uani 0.315(5) 1 d DG U P B 2
H26D H 0.4007 0.6596 0.2655 0.085 Uiso 0.315(5) 1 calc R U P B 2
C27D C 0.3762(9) 0.7289(11) 0.3743(9) 0.071(8) Uani 0.315(5) 1 d DG U P B 2
H27D H 0.2996 0.7361 0.3438 0.086 Uiso 0.315(5) 1 calc R U P B 2
C28D C 0.4223(7) 0.7577(9) 0.4718(9) 0.071(6) Uani 0.315(5) 1 d DG U P B 2
O1D O 0.6592(10) 0.9213(16) 0.7722(12) 0.083(14) Uani 0.315(5) 1 d DG U P B 2
O2D O 0.2904(10) 0.9822(9) 0.6297(10) 0.091(13) Uani 0.315(5) 1 d DG U P B 2
O3D O 0.7206(14) 0.944(2) 0.3684(18) 0.075(13) Uani 0.315(5) 1 d DG U P B 2
O4D O 0.3518(15) 0.9320(17) 0.2261(9) 0.070(16) Uiso 0.315(5) 1 d DG U P B 2
S5D S 0.6399(9) 0.9764(14) 0.5568(14) 0.086(8) Uani 0.315(5) 1 d DG U P B 2
S6D S 0.3605(9) 0.9760(8) 0.4480(9) 0.094(8) Uani 0.315(5) 1 d DG U P B 2
Br1D Br 0.2142(5) 0.8028(7) 0.4845(6) 0.079(3) Uani 0.315(5) 1 d DG U P B 2
N1D N 0.4752(11) 0.9709(12) 0.7198(10) 0.089(7) Uani 0.315(5) 1 d DG U P B 2
C9D C 0.4878(15) 1.0324(16) 0.8044(11) 0.106(9) Uiso 0.315(5) 1 d DG U P B 2
H9G H 0.5597 1.0657 0.8244 0.128 Uiso 0.315(5) 1 calc R U P B 2
H9H H 0.4289 1.0818 0.7918 0.128 Uiso 0.315(5) 1 calc R U P B 2
C10D C 0.4801(17) 0.9637(19) 0.8761(9) 0.106(9) Uiso 0.315(5) 1 d DG U P B 2
H10D H 0.5308 0.9116 0.8841 0.128 Uiso 0.315(5) 1 calc R U P B 2
C11D C 0.416(2) 0.955(2) 0.9367(8) 0.106(9) Uiso 0.315(5) 1 d DG U P B 2
H11G H 0.3622 1.0031 0.9352 0.128 Uiso 0.315(5) 1 calc R U P B 2
H11H H 0.4261 0.9013 0.9797 0.128 Uiso 0.315(5) 1 calc R U P B 2
N2D N 0.5373(15) 0.9367(18) 0.2735(14) 0.069(9) Uani 0.315(5) 1 d DG U P B 2
C12D C 0.5531(19) 0.932(2) 0.1758(15) 0.068(10) Uani 0.315(5) 1 d DG U P B 2
H12G H 0.6139 0.9752 0.1744 0.081 Uiso 0.315(5) 1 calc R U P B 2
H12H H 0.4857 0.9541 0.1260 0.081 Uiso 0.315(5) 1 calc R U P B 2
C13D C 0.579(2) 0.828(2) 0.1533(16) 0.064(12) Uani 0.315(5) 1 d DG U P B 2
H13D H 0.5356 0.7765 0.1650 0.076 Uiso 0.315(5) 1 calc R U P B 2
C14D C 0.649(2) 0.811(3) 0.1221(19) 0.044(17) Uiso 0.315(5) 1 d DG U P B 2
H14G H 0.6932 0.8617 0.1100 0.053 Uiso 0.315(5) 1 calc R U P B 2
H14H H 0.6632 0.7449 0.1087 0.053 Uiso 0.315(5) 1 calc R U 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
C1A O1A 1.24(3) . ?
C1A N1A 1.34(3) . ?
C1A C2A 1.55(3) . ?
C2A C3A 1.30(3) . ?
C2A S1A 1.69(3) . ?
C3A C4A 1.56(3) . ?
C3A S2A 1.76(2) . ?
C4A O2A 1.20(3) . ?
C4A N1A 1.27(3) . ?
C5A O3A 1.19(3) . ?
C5A N2A 1.45(3) . ?
C5A C6A 1.46(3) . ?
C6A C7A 1.35(3) . ?
C6A S1A 1.73(2) . ?
C7A C8A 1.46(3) . ?
C7A S2A 1.763(19) . ?
C8A O4A 1.16(3) . ?
C8A N2A 1.41(3) . ?
C12A N2A 1.44(3) . ?
C12A C13A 1.54(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.25(3) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.51(3) . ?
C9A C10A 1.55(2) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.24(2) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.41(3) . ?
C15A C28A 1.42(2) . ?
C15A Br1A 1.902(15) . ?
C16A C21A 1.40(3) . ?
C16A C17A 1.45(3) . ?
C17A C18A 1.38(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.43(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.43(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.42(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.38(3) . ?
C22A C23A 1.44(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.38(3) . ?
C23A C28A 1.44(2) . ?
C24A C25A 1.33(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.37(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.41(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.37(3) . ?
C27A H27A 0.9500 . ?
C1B O1B 1.2303 . ?
C1B N1B 1.3196 . ?
C1B C2B 1.5431 . ?
C2B C22B 1.4838 . ?
C2B C3B 1.6339 . ?
C2B S1B 1.8902 . ?
C3B C15B 1.4807 . ?
C3B C4B 1.5925 . ?
C3B S2B 1.8738 . ?
C4B O2B 1.1744 . ?
C4B N1B 1.3677 . ?
C5B O3B 1.2371 . ?
C5B N2B 1.3609 . ?
C5B C6B 1.5117 . ?
C6B C7B 1.3080 . ?
C6B S1B 1.7580 . ?
C7B C8B 1.4913 . ?
C7B S2B 1.7399 . ?
C8B O4B 1.1837 . ?
C8B N2B 1.3610 . ?
C15B C16B 1.5217 . ?
C15B C28B 1.5432 . ?
C15B Br1B 1.9575 . ?
C16B C17B 1.3695 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3885 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.4325 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3948 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.4063 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.5153 . ?
C22B C23B 1.5523 . ?
C22B H22B 1.0000 . ?
C23B C24B 1.3969 . ?
C23B C28B 1.4545 . ?
C24B C25B 1.3695 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.5099 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3278 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.4115 . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4625 . ?
C9B C10B 1.4290 . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.3884 . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N2B C12B 1.5044 . ?
C12B C13B 1.5095 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.1661 . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C1C O1C 1.16(3) . ?
C1C C2C 1.43(3) . ?
C1C N1C 1.45(3) . ?
C2C C3C 1.37(3) . ?
C2C S5C 1.76(2) . ?
C3C C4C 1.43(3) . ?
C3C S6C 1.70(2) . ?
C4C O2C 1.23(3) . ?
C4C N1C 1.46(3) . ?
C5C O3C 1.24(3) . ?
C5C N2C 1.26(3) . ?
C5C C6C 1.55(3) . ?
C6C C7C 1.33(3) . ?
C6C S5C 1.73(2) . ?
C7C C8C 1.55(3) . ?
C7C S6C 1.74(2) . ?
C8C O4C 1.25(3) . ?
C8C N2C 1.35(3) . ?
C12C C13C 1.46(3) . ?
C12C N2C 1.48(3) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.30(3) . ?
C13C H13C 0.9500 . ?
C14C H14E 0.9500 . ?
C14C H14F 0.9500 . ?
N1C C9C 1.46(2) . ?
C9C C10C 1.5096(16) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.1662(16) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C15C C28C 1.36(3) . ?
C15C C16C 1.42(3) . ?
C15C Br1C 1.899(18) . ?
C16C C17C 1.40(3) . ?
C16C C21C 1.48(3) . ?
C17C C18C 1.35(3) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.33(3) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.35(3) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.39(3) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.41(3) . ?
C22C C23C 1.29(3) . ?
C22C H22C 0.9500 . ?
C23C C28C 1.45(3) . ?
C23C C24C 1.45(3) . ?
C24C C25C 1.46(4) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.38(3) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.33(3) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.48(3) . ?
C27C H27C 0.9500 . ?
C1D O1D 1.2302 . ?
C1D N1D 1.3205 . ?
C1D C2D 1.5406 . ?
C2D C22D 1.4830 . ?
C2D C3D 1.6324 . ?
C2D S5D 1.8900 . ?
C3D C15D 1.4818 . ?
C3D C4D 1.5905 . ?
C3D S6D 1.8750 . ?
C4D O2D 1.1748 . ?
C4D N1D 1.3690 . ?
C5D O3D 1.2369 . ?
C5D N2D 1.3610 . ?
C5D C6D 1.5108 . ?
C6D C7D 1.3077 . ?
C6D S5D 1.7577 . ?
C7D C8D 1.4895 . ?
C7D S6D 1.7390 . ?
C8D O4D 1.1838 . ?
C8D N2D 1.3609 . ?
C15D C16D 1.5178 . ?
C15D C28D 1.5443 . ?
C15D Br1D 1.9570 . ?
C16D C17D 1.3702 . ?
C16D C21D 1.3910 . ?
C17D C18D 1.3908 . ?
C17D H17D 0.9500 . ?
C18D C19D 1.4313 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.3946 . ?
C19D H19D 0.9500 . ?
C20D C21D 1.4041 . ?
C20D H20D 0.9500 . ?
C21D C22D 1.5139 . ?
C22D C23D 1.5531 . ?
C22D H22D 1.0000 . ?
C23D C24D 1.3975 . ?
C23D C28D 1.4555 . ?
C24D C25D 1.3702 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.5106 . ?
C25D H25D 0.9500 . ?
C26D C27D 1.3257 . ?
C26D H26D 0.9500 . ?
C27D C28D 1.4142 . ?
C27D H27D 0.9500 . ?
N1D C9D 1.4600 . ?
C9D C10D 1.4334 . ?
C9D H9G 0.9900 . ?
C9D H9H 0.9900 . ?
C10D C11D 1.3887 . ?
C10D H10D 0.9500 . ?
C11D H11G 0.9500 . ?
C11D H11H 0.9500 . ?
N2D C12D 1.5028 . ?
C12D C13D 1.5093 . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.1633 . ?
C13D H13D 0.9500 . ?
C14D H14G 0.9500 . ?
C14D H14H 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 132(2) . . ?
O1A C1A C2A 122(2) . . ?
N1A C1A C2A 105.7(19) . . ?
C3A C2A C1A 104(2) . . ?
C3A C2A S1A 134(2) . . ?
C1A C2A S1A 121.8(17) . . ?
C2A C3A C4A 111(2) . . ?
C2A C3A S2A 131(2) . . ?
C4A C3A S2A 118.1(18) . . ?
O2A C4A N1A 132(2) . . ?
O2A C4A C3A 125(2) . . ?
N1A C4A C3A 103(2) . . ?
O3A C5A N2A 125(2) . . ?
O3A C5A C6A 130(2) . . ?
N2A C5A C6A 105.7(18) . . ?
C7A C6A C5A 109.1(18) . . ?
C7A C6A S1A 132.8(17) . . ?
C5A C6A S1A 118.1(16) . . ?
C6A C7A C8A 110.0(18) . . ?
C6A C7A S2A 129.9(16) . . ?
C8A C7A S2A 120.1(14) . . ?
O4A C8A N2A 125(2) . . ?
O4A C8A C7A 128(2) . . ?
N2A C8A C7A 106.6(17) . . ?
N2A C12A C13A 113.0(18) . . ?
N2A C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
N2A C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 126(3) . . ?
C14A C13A H13A 117.0 . . ?
C12A C13A H13A 117.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 117(2) . . ?
C4A N1A C9A 118(2) . . ?
C1A N1A C9A 125(2) . . ?
C8A N2A C12A 124(2) . . ?
C8A N2A C5A 108.5(18) . . ?
C12A N2A C5A 127(2) . . ?
C2A S1A C6A 95.6(11) . . ?
C3A S2A C7A 95.5(10) . . ?
N1A C9A C10A 111.3(16) . . ?
N1A C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
N1A C9A H9B 109.4 . . ?
C10A C9A H9B 109.4 . . ?
H9A C9A H9B 108.0 . . ?
C11A C10A C9A 129(2) . . ?
C11A C10A H10A 115.6 . . ?
C9A C10A H10A 115.6 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 123.7(15) . . ?
C16A C15A Br1A 117.9(12) . . ?
C28A C15A Br1A 118.2(13) . . ?
C21A C16A C15A 117.2(15) . . ?
C21A C16A C17A 119.3(18) . . ?
C15A C16A C17A 123.5(16) . . ?
C18A C17A C16A 121(2) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 118(2) . . ?
C17A C18A H18A 120.8 . . ?
C19A C18A H18A 120.8 . . ?
C20A C19A C18A 122(2) . . ?
C20A C19A H19A 118.8 . . ?
C18A C19A H19A 118.8 . . ?
C21A C20A C19A 117(2) . . ?
C21A C20A H20A 121.5 . . ?
C19A C20A H20A 121.5 . . ?
C22A C21A C16A 121.9(18) . . ?
C22A C21A C20A 116(2) . . ?
C16A C21A C20A 121.7(19) . . ?
C21A C22A C23A 121.3(17) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A C28A 121.1(17) . . ?
C24A C23A C22A 120.9(17) . . ?
C28A C23A C22A 117.9(15) . . ?
C25A C24A C23A 119.0(19) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C24A C25A C26A 123(2) . . ?
C24A C25A H25A 118.6 . . ?
C26A C25A H25A 118.6 . . ?
C25A C26A C27A 120(2) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C28A C27A C26A 119.6(18) . . ?
C28A C27A H27A 120.2 . . ?
C26A C27A H27A 120.2 . . ?
C27A C28A C15A 124.6(17) . . ?
C27A C28A C23A 117.7(15) . . ?
C15A C28A C23A 117.6(15) . . ?
O1B C1B N1B 134.2 . . ?
O1B C1B C2B 115.8 . . ?
N1B C1B C2B 109.3 . . ?
C22B C2B C1B 108.3 . . ?
C22B C2B C3B 108.4 . . ?
C1B C2B C3B 102.6 . . ?
C22B C2B S1B 110.3 . . ?
C1B C2B S1B 106.5 . . ?
C3B C2B S1B 119.9 . . ?
C15B C3B C4B 113.3 . . ?
C15B C3B C2B 109.6 . . ?
C4B C3B C2B 102.0 . . ?
C15B C3B S2B 109.5 . . ?
C4B C3B S2B 104.9 . . ?
C2B C3B S2B 117.5 . . ?
O2B C4B N1B 132.3 . . ?
O2B C4B C3B 121.4 . . ?
N1B C4B C3B 106.0 . . ?
O3B C5B N2B 127.3 . . ?
O3B C5B C6B 127.9 . . ?
N2B C5B C6B 104.8 . . ?
C7B C6B C5B 108.3 . . ?
C7B C6B S1B 128.7 . . ?
C5B C6B S1B 122.8 . . ?
C6B C7B C8B 108.8 . . ?
C6B C7B S2B 126.6 . . ?
C8B C7B S2B 124.6 . . ?
O4B C8B N2B 125.6 . . ?
O4B C8B C7B 128.9 . . ?
N2B C8B C7B 105.4 . . ?
C3B C15B C16B 107.4 . . ?
C3B C15B C28B 106.1 . . ?
C16B C15B C28B 109.3 . . ?
C3B C15B Br1B 113.5 . . ?
C16B C15B Br1B 114.1 . . ?
C28B C15B Br1B 106.1 . . ?
C17B C16B C21B 119.5 . . ?
C17B C16B C15B 127.3 . . ?
C21B C16B C15B 112.8 . . ?
C16B C17B C18B 118.1 . . ?
C16B C17B H17B 121.0 . . ?
C18B C17B H17B 121.0 . . ?
C17B C18B C19B 124.4 . . ?
C17B C18B H18B 117.8 . . ?
C19B C18B H18B 117.8 . . ?
C20B C19B C18B 115.2 . . ?
C20B C19B H19B 122.4 . . ?
C18B C19B H19B 122.4 . . ?
C19B C20B C21B 119.9 . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C16B C21B C20B 122.4 . . ?
C16B C21B C22B 114.2 . . ?
C20B C21B C22B 122.7 . . ?
C2B C22B C21B 106.3 . . ?
C2B C22B C23B 106.8 . . ?
C21B C22B C23B 108.4 . . ?
C2B C22B H22B 111.7 . . ?
C21B C22B H22B 111.7 . . ?
C23B C22B H22B 111.7 . . ?
C24B C23B C28B 118.9 . . ?
C24B C23B C22B 128.5 . . ?
C28B C23B C22B 112.6 . . ?
C25B C24B C23B 127.2 . . ?
C25B C24B H24B 116.4 . . ?
C23B C24B H24B 116.4 . . ?
C24B C25B C26B 110.7 . . ?
C24B C25B H25B 124.7 . . ?
C26B C25B H25B 124.7 . . ?
C27B C26B C25B 124.4 . . ?
C27B C26B H26B 117.8 . . ?
C25B C26B H26B 117.8 . . ?
C26B C27B C28B 122.0 . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B H27B 119.0 . . ?
C27B C28B C23B 116.0 . . ?
C27B C28B C15B 133.1 . . ?
C23B C28B C15B 110.9 . . ?
C6B S1B C2B 99.7 . . ?
C7B S2B C3B 102.6 . . ?
C1B N1B C4B 119.1 . . ?
C1B N1B C9B 113.9 . . ?
C4B N1B C9B 126.3 . . ?
C10B C9B N1B 102.6 . . ?
C10B C9B H9C 111.2 . . ?
N1B C9B H9C 111.2 . . ?
C10B C9B H9D 111.2 . . ?
N1B C9B H9D 111.2 . . ?
H9C C9B H9D 109.2 . . ?
C11B C10B C9B 134.4 . . ?
C11B C10B H10B 112.8 . . ?
C9B C10B H10B 112.8 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
C5B N2B C8B 112.6 . . ?
C5B N2B C12B 123.5 . . ?
C8B N2B C12B 123.4 . . ?
N2B C12B C13B 110.4 . . ?
N2B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
N2B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C14B C13B C12B 121.6 . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
O1C C1C C2C 131(2) . . ?
O1C C1C N1C 121(2) . . ?
C2C C1C N1C 107.4(17) . . ?
C3C C2C C1C 110.7(17) . . ?
C3C C2C S5C 129.9(17) . . ?
C1C C2C S5C 119.3(15) . . ?
C2C C3C C4C 107.7(18) . . ?
C2C C3C S6C 133.3(16) . . ?
C4C C3C S6C 118.7(15) . . ?
O2C C4C C3C 131(2) . . ?
O2C C4C N1C 120(2) . . ?
C3C C4C N1C 108.6(18) . . ?
O3C C5C N2C 130(2) . . ?
O3C C5C C6C 122(2) . . ?
N2C C5C C6C 107.4(19) . . ?
C7C C6C C5C 106.3(19) . . ?
C7C C6C S5C 131.4(18) . . ?
C5C C6C S5C 122.2(18) . . ?
C6C C7C C8C 106.4(18) . . ?
C6C C7C S6C 133.2(18) . . ?
C8C C7C S6C 120.2(16) . . ?
O4C C8C N2C 130(2) . . ?
O4C C8C C7C 125(2) . . ?
N2C C8C C7C 104.8(18) . . ?
C13C C12C N2C 111.1(18) . . ?
C13C C12C H12E 109.4 . . ?
N2C C12C H12E 109.4 . . ?
C13C C12C H12F 109.4 . . ?
N2C C12C H12F 109.4 . . ?
H12E C12C H12F 108.0 . . ?
C14C C13C C12C 121(3) . . ?
C14C C13C H13C 119.5 . . ?
C12C C13C H13C 119.5 . . ?
C13C C14C H14E 120.0 . . ?
C13C C14C H14F 120.0 . . ?
H14E C14C H14F 120.0 . . ?
C1C N1C C4C 105.2(17) . . ?
C1C N1C C9C 122.6(18) . . ?
C4C N1C C9C 132.0(18) . . ?
C5C N2C C8C 114.9(18) . . ?
C5C N2C C12C 122.0(19) . . ?
C8C N2C C12C 123.1(19) . . ?
C6C S5C C2C 96.2(11) . . ?
C3C S6C C7C 95.6(10) . . ?
N1C C9C C10C 112.2(16) . . ?
N1C C9C H9E 109.2 . . ?
C10C C9C H9E 109.2 . . ?
N1C C9C H9F 109.2 . . ?
C10C C9C H9F 109.2 . . ?
H9E C9C H9F 107.9 . . ?
C11C C10C C9C 121.6(3) . . ?
C11C C10C H10C 119.2 . . ?
C9C C10C H10C 119.2 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C28C C15C C16C 123.2(19) . . ?
C28C C15C Br1C 120.5(16) . . ?
C16C C15C Br1C 116.3(16) . . ?
C17C C16C C15C 126(2) . . ?
C17C C16C C21C 117(2) . . ?
C15C C16C C21C 116(2) . . ?
C18C C17C C16C 119(2) . . ?
C18C C17C H17C 120.3 . . ?
C16C C17C H17C 120.3 . . ?
C19C C18C C17C 124(2) . . ?
C19C C18C H18C 117.9 . . ?
C17C C18C H18C 117.9 . . ?
C18C C19C C20C 120(2) . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C19C C20C C21C 122(2) . . ?
C19C C20C H20C 118.9 . . ?
C21C C20C H20C 118.9 . . ?
C20C C21C C22C 125.5(19) . . ?
C20C C21C C16C 116.8(19) . . ?
C22C C21C C16C 118(2) . . ?
C23C C22C C21C 123.1(19) . . ?
C23C C22C H22C 118.4 . . ?
C21C C22C H22C 118.4 . . ?
C22C C23C C28C 122(2) . . ?
C22C C23C C24C 121(2) . . ?
C28C C23C C24C 117(2) . . ?
C23C C24C C25C 120(2) . . ?
C23C C24C H24C 120.1 . . ?
C25C C24C H24C 120.0 . . ?
C26C C25C C24C 121(2) . . ?
C26C C25C H25C 119.6 . . ?
C24C C25C H25C 119.6 . . ?
C27C C26C C25C 121(2) . . ?
C27C C26C H26C 119.5 . . ?
C25C C26C H26C 119.5 . . ?
C26C C27C C28C 123(2) . . ?
C26C C27C H27C 118.6 . . ?
C28C C27C H27C 118.6 . . ?
C15C C28C C23C 118(2) . . ?
C15C C28C C27C 124.0(19) . . ?
C23C C28C C27C 118(2) . . ?
O1D C1D N1D 134.0 . . ?
O1D C1D C2D 116.3 . . ?
N1D C1D C2D 109.4 . . ?
C22D C2D C1D 108.8 . . ?
C22D C2D C3D 108.3 . . ?
C1D C2D C3D 102.5 . . ?
C22D C2D S5D 110.1 . . ?
C1D C2D S5D 107.1 . . ?
C3D C2D S5D 119.4 . . ?
C15D C3D C4D 113.5 . . ?
C15D C3D C2D 109.6 . . ?
C4D C3D C2D 102.2 . . ?
C15D C3D S6D 108.5 . . ?
C4D C3D S6D 105.2 . . ?
C2D C3D S6D 117.9 . . ?
O2D C4D N1D 132.8 . . ?
O2D C4D C3D 120.9 . . ?
N1D C4D C3D 106.0 . . ?
O3D C5D N2D 127.5 . . ?
O3D C5D C6D 127.6 . . ?
N2D C5D C6D 104.7 . . ?
C7D C6D C5D 108.3 . . ?
C7D C6D S5D 128.7 . . ?
C5D C6D S5D 122.8 . . ?
C6D C7D C8D 108.9 . . ?
C6D C7D S6D 126.5 . . ?
C8D C7D S6D 124.6 . . ?
O4D C8D N2D 125.8 . . ?
O4D C8D C7D 128.8 . . ?
N2D C8D C7D 105.3 . . ?
C3D C15D C16D 108.0 . . ?
C3D C15D C28D 105.6 . . ?
C16D C15D C28D 109.5 . . ?
C3D C15D Br1D 112.3 . . ?
C16D C15D Br1D 114.9 . . ?
C28D C15D Br1D 106.1 . . ?
C17D C16D C21D 119.2 . . ?
C17D C16D C15D 127.8 . . ?
C21D C16D C15D 112.6 . . ?
C16D C17D C18D 118.2 . . ?
C16D C17D H17D 120.9 . . ?
C18D C17D H17D 120.9 . . ?
C17D C18D C19D 124.6 . . ?
C17D C18D H18D 117.7 . . ?
C19D C18D H18D 117.7 . . ?
C20D C19D C18D 115.2 . . ?
C20D C19D H19D 122.4 . . ?
C18D C19D H19D 122.4 . . ?
C19D C20D C21D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C16D C21D C20D 122.7 . . ?
C16D C21D C22D 114.2 . . ?
C20D C21D C22D 122.6 . . ?
C2D C22D C21D 106.7 . . ?
C2D C22D C23D 106.7 . . ?
C21D C22D C23D 108.3 . . ?
C2D C22D H22D 111.6 . . ?
C21D C22D H22D 111.6 . . ?
C23D C22D H22D 111.6 . . ?
C24D C23D C28D 119.1 . . ?
C24D C23D C22D 128.2 . . ?
C28D C23D C22D 112.6 . . ?
C25D C24D C23D 127.1 . . ?
C25D C24D H24D 116.4 . . ?
C23D C24D H24D 116.4 . . ?
C24D C25D C26D 110.2 . . ?
C24D C25D H25D 124.9 . . ?
C26D C25D H25D 124.9 . . ?
C27D C26D C25D 124.3 . . ?
C27D C26D H26D 117.8 . . ?
C25D C26D H26D 117.8 . . ?
C26D C27D C28D 121.7 . . ?
C26D C27D H27D 119.2 . . ?
C28D C27D H27D 119.2 . . ?
C27D C28D C23D 116.0 . . ?
C27D C28D C15D 132.9 . . ?
C23D C28D C15D 110.7 . . ?
C6D S5D C2D 99.5 . . ?
C7D S6D C3D 102.3 . . ?
C1D N1D C4D 118.9 . . ?
C1D N1D C9D 113.8 . . ?
C4D N1D C9D 126.1 . . ?
C10D C9D N1D 102.9 . . ?
C10D C9D H9G 111.2 . . ?
N1D C9D H9G 111.2 . . ?
C10D C9D H9H 111.2 . . ?
N1D C9D H9H 111.2 . . ?
H9G C9D H9H 109.1 . . ?
C11D C10D C9D 135.3 . . ?
C11D C10D H10D 112.4 . . ?
C9D C10D H10D 112.4 . . ?
C10D C11D H11G 120.0 . . ?
C10D C11D H11H 120.0 . . ?
H11G C11D H11H 120.0 . . ?
C8D N2D C5D 112.6 . . ?
C8D N2D C12D 123.6 . . ?
C5D N2D C12D 123.7 . . ?
N2D C12D C13D 110.7 . . ?
N2D C12D H12G 109.5 . . ?
C13D C12D H12G 109.5 . . ?
N2D C12D H12H 109.5 . . ?
C13D C12D H12H 109.5 . . ?
H12G C12D H12H 108.1 . . ?
C14D C13D C12D 122.1 . . ?
C14D C13D H13D 118.9 . . ?
C12D C13D H13D 118.9 . . ?
C13D C14D H14G 120.0 . . ?
C13D C14D H14H 120.0 . . ?
H14G C14D H14H 120.0 . . ?

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(2) . . . . ?
N1A C1A C2A C3A 1(2) . . . . ?
O1A C1A C2A S1A 4(3) . . . . ?
N1A C1A C2A S1A -175.1(16) . . . . ?
C1A C2A C3A C4A 1(2) . . . . ?
S1A C2A C3A C4A 177(2) . . . . ?
C1A C2A C3A S2A 178.5(19) . . . . ?
S1A C2A C3A S2A -6(4) . . . . ?
C2A C3A C4A O2A -176(2) . . . . ?
S2A C3A C4A O2A 6(3) . . . . ?
C2A C3A C4A N1A -3(3) . . . . ?
S2A C3A C4A N1A 179.1(16) . . . . ?
O3A C5A C6A C7A -180(2) . . . . ?
N2A C5A C6A C7A -1(2) . . . . ?
O3A C5A C6A S1A -1(3) . . . . ?
N2A C5A C6A S1A 178.0(14) . . . . ?
C5A C6A C7A C8A -1(2) . . . . ?
S1A C6A C7A C8A -179.0(17) . . . . ?
C5A C6A C7A S2A 178.1(15) . . . . ?
S1A C6A C7A S2A 0(3) . . . . ?
C6A C7A C8A O4A -178(2) . . . . ?
S2A C7A C8A O4A 3(3) . . . . ?
C6A C7A C8A N2A 2(2) . . . . ?
S2A C7A C8A N2A -177.1(13) . . . . ?
N2A C12A C13A C14A 125(3) . . . . ?
O2A C4A N1A C1A 177(2) . . . . ?
C3A C4A N1A C1A 4(3) . . . . ?
O2A C4A N1A C9A -4(4) . . . . ?
C3A C4A N1A C9A -176.3(18) . . . . ?
O1A C1A N1A C4A 177(2) . . . . ?
C2A C1A N1A C4A -4(3) . . . . ?
O1A C1A N1A C9A -3(4) . . . . ?
C2A C1A N1A C9A 176.7(19) . . . . ?
O4A C8A N2A C12A 1(3) . . . . ?
C7A C8A N2A C12A -178.4(19) . . . . ?
O4A C8A N2A C5A 177(2) . . . . ?
C7A C8A N2A C5A -2(2) . . . . ?
C13A C12A N2A C8A 96(3) . . . . ?
C13A C12A N2A C5A -80(3) . . . . ?
O3A C5A N2A C8A -179(2) . . . . ?
C6A C5A N2A C8A 2(2) . . . . ?
O3A C5A N2A C12A -3(4) . . . . ?
C6A C5A N2A C12A 178(2) . . . . ?
C3A C2A S1A C6A 8(3) . . . . ?
C1A C2A S1A C6A -176.3(18) . . . . ?
C7A C6A S1A C2A -5(2) . . . . ?
C5A C6A S1A C2A 176.3(17) . . . . ?
C2A C3A S2A C7A -2(2) . . . . ?
C4A C3A S2A C7A 175.9(17) . . . . ?
C6A C7A S2A C3A 4.2(18) . . . . ?
C8A C7A S2A C3A -177.1(16) . . . . ?
C4A N1A C9A C10A 104(2) . . . . ?
C1A N1A C9A C10A -76(3) . . . . ?
N1A C9A C10A C11A 109(3) . . . . ?
C28A C15A C16A C21A -4(3) . . . . ?
Br1A C15A C16A C21A -179.9(17) . . . . ?
C28A C15A C16A C17A 177(2) . . . . ?
Br1A C15A C16A C17A 1(3) . . . . ?
C21A C16A C17A C18A 3(3) . . . . ?
C15A C16A C17A C18A -178(2) . . . . ?
C16A C17A C18A C19A -2(3) . . . . ?
C17A C18A C19A C20A 1(4) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C15A C16A C21A C22A 5(3) . . . . ?
C17A C16A C21A C22A -176(2) . . . . ?
C15A C16A C21A C20A 178(2) . . . . ?
C17A C16A C21A C20A -3(3) . . . . ?
C19A C20A C21A C22A 175(2) . . . . ?
C19A C20A C21A C16A 2(3) . . . . ?
C16A C21A C22A C23A -5(4) . . . . ?
C20A C21A C22A C23A -179(2) . . . . ?
C21A C22A C23A C24A -179(2) . . . . ?
C21A C22A C23A C28A 5(3) . . . . ?
C28A C23A C24A C25A 1(3) . . . . ?
C22A C23A C24A C25A -174(2) . . . . ?
C23A C24A C25A C26A -1(4) . . . . ?
C24A C25A C26A C27A -1(4) . . . . ?
C25A C26A C27A C28A 5(3) . . . . ?
C26A C27A C28A C15A 178(2) . . . . ?
C26A C27A C28A C23A -5(3) . . . . ?
C16A C15A C28A C27A -178(2) . . . . ?
Br1A C15A C28A C27A -3(3) . . . . ?
C16A C15A C28A C23A 4(3) . . . . ?
Br1A C15A C28A C23A -179.9(15) . . . . ?
C24A C23A C28A C27A 2(3) . . . . ?
C22A C23A C28A C27A 178(2) . . . . ?
C24A C23A C28A C15A 180(2) . . . . ?
C22A C23A C28A C15A -5(3) . . . . ?
O1B C1B C2B C22B -66.2 . . . . ?
N1B C1B C2B C22B 121.8 . . . . ?
O1B C1B C2B C3B 179.3 . . . . ?
N1B C1B C2B C3B 7.3 . . . . ?
O1B C1B C2B S1B 52.5 . . . . ?
N1B C1B C2B S1B -119.5 . . . . ?
C22B C2B C3B C15B -3.8 . . . . ?
C1B C2B C3B C15B 110.6 . . . . ?
S1B C2B C3B C15B -131.7 . . . . ?
C22B C2B C3B C4B -124.1 . . . . ?
C1B C2B C3B C4B -9.7 . . . . ?
S1B C2B C3B C4B 108.0 . . . . ?
C22B C2B C3B S2B 121.9 . . . . ?
C1B C2B C3B S2B -123.7 . . . . ?
S1B C2B C3B S2B -5.9 . . . . ?
C15B C3B C4B O2B 66.0 . . . . ?
C2B C3B C4B O2B -176.3 . . . . ?
S2B C3B C4B O2B -53.3 . . . . ?
C15B C3B C4B N1B -108.3 . . . . ?
C2B C3B C4B N1B 9.4 . . . . ?
S2B C3B C4B N1B 132.4 . . . . ?
O3B C5B C6B C7B 177.0 . . . . ?
N2B C5B C6B C7B -1.0 . . . . ?
O3B C5B C6B S1B 1.9 . . . . ?
N2B C5B C6B S1B -176.0 . . . . ?
C5B C6B C7B C8B 2.8 . . . . ?
S1B C6B C7B C8B 177.4 . . . . ?
C5B C6B C7B S2B -179.3 . . . . ?
S1B C6B C7B S2B -4.6 . . . . ?
C6B C7B C8B O4B 178.7 . . . . ?
S2B C7B C8B O4B 0.8 . . . . ?
C6B C7B C8B N2B -3.6 . . . . ?
S2B C7B C8B N2B 178.4 . . . . ?
C4B C3B C15B C16B 58.6 . . . . ?
C2B C3B C15B C16B -54.6 . . . . ?
S2B C3B C15B C16B 175.3 . . . . ?
C4B C3B C15B C28B 175.4 . . . . ?
C2B C3B C15B C28B 62.3 . . . . ?
S2B C3B C15B C28B -67.9 . . . . ?
C4B C3B C15B Br1B -68.4 . . . . ?
C2B C3B C15B Br1B 178.4 . . . . ?
S2B C3B C15B Br1B 48.2 . . . . ?
C3B C15B C16B C17B -113.1 . . . . ?
C28B C15B C16B C17B 132.2 . . . . ?
Br1B C15B C16B C17B 13.6 . . . . ?
C3B C15B C16B C21B 60.2 . . . . ?
C28B C15B C16B C21B -54.5 . . . . ?
Br1B C15B C16B C21B -173.1 . . . . ?
C21B C16B C17B C18B 2.7 . . . . ?
C15B C16B C17B C18B 175.6 . . . . ?
C16B C17B C18B C19B -8.0 . . . . ?
C17B C18B C19B C20B 8.7 . . . . ?
C18B C19B C20B C21B -4.3 . . . . ?
C17B C16B C21B C20B 1.3 . . . . ?
C15B C16B C21B C20B -172.6 . . . . ?
C17B C16B C21B C22B 172.1 . . . . ?
C15B C16B C21B C22B -1.8 . . . . ?
C19B C20B C21B C16B -0.3 . . . . ?
C19B C20B C21B C22B -170.4 . . . . ?
C1B C2B C22B C21B -51.3 . . . . ?
C3B C2B C22B C21B 59.3 . . . . ?
S1B C2B C22B C21B -167.5 . . . . ?
C1B C2B C22B C23B -166.9 . . . . ?
C3B C2B C22B C23B -56.3 . . . . ?
S1B C2B C22B C23B 76.9 . . . . ?
C16B C21B C22B C2B -59.3 . . . . ?
C20B C21B C22B C2B 111.5 . . . . ?
C16B C21B C22B C23B 55.3 . . . . ?
C20B C21B C22B C23B -134.0 . . . . ?
C2B C22B C23B C24B -114.9 . . . . ?
C21B C22B C23B C24B 130.9 . . . . ?
C2B C22B C23B C28B 62.0 . . . . ?
C21B C22B C23B C28B -52.2 . . . . ?
C28B C23B C24B C25B -4.1 . . . . ?
C22B C23B C24B C25B 172.6 . . . . ?
C23B C24B C25B C26B 5.2 . . . . ?
C24B C25B C26B C27B 1.0 . . . . ?
C25B C26B C27B C28B -8.3 . . . . ?
C26B C27B C28B C23B 9.2 . . . . ?
C26B C27B C28B C15B -168.9 . . . . ?
C24B C23B C28B C27B -3.3 . . . . ?
C22B C23B C28B C27B 179.5 . . . . ?
C24B C23B C28B C15B 175.2 . . . . ?
C22B C23B C28B C15B -2.0 . . . . ?
C3B C15B C28B C27B 118.1 . . . . ?
C16B C15B C28B C27B -126.3 . . . . ?
Br1B C15B C28B C27B -2.9 . . . . ?
C3B C15B C28B C23B -60.0 . . . . ?
C16B C15B C28B C23B 55.5 . . . . ?
Br1B C15B C28B C23B 178.9 . . . . ?
C7B C6B S1B C2B -36.8 . . . . ?
C5B C6B S1B C2B 137.2 . . . . ?
C22B C2B S1B C6B -89.0 . . . . ?
C1B C2B S1B C6B 153.7 . . . . ?
C3B C2B S1B C6B 38.0 . . . . ?
C6B C7B S2B C3B 41.8 . . . . ?
C8B C7B S2B C3B -140.5 . . . . ?
C15B C3B S2B C7B 93.8 . . . . ?
C4B C3B S2B C7B -144.3 . . . . ?
C2B C3B S2B C7B -31.9 . . . . ?
O1B C1B N1B C4B -171.2 . . . . ?
C2B C1B N1B C4B -1.3 . . . . ?
O1B C1B N1B C9B -0.1 . . . . ?
C2B C1B N1B C9B 169.9 . . . . ?
O2B C4B N1B C1B -179.2 . . . . ?
C3B C4B N1B C1B -5.7 . . . . ?
O2B C4B N1B C9B 10.9 . . . . ?
C3B C4B N1B C9B -175.6 . . . . ?
C1B N1B C9B C10B 98.3 . . . . ?
C4B N1B C9B C10B -91.3 . . . . ?
N1B C9B C10B C11B 116.9 . . . . ?
O3B C5B N2B C8B -179.4 . . . . ?
C6B C5B N2B C8B -1.4 . . . . ?
O3B C5B N2B C12B 8.5 . . . . ?
C6B C5B N2B C12B -173.5 . . . . ?
O4B C8B N2B C5B -179.2 . . . . ?
C7B C8B N2B C5B 3.0 . . . . ?
O4B C8B N2B C12B -7.1 . . . . ?
C7B C8B N2B C12B 175.1 . . . . ?
C5B N2B C12B C13B -79.8 . . . . ?
C8B N2B C12B C13B 109.0 . . . . ?
N2B C12B C13B C14B 106.1 . . . . ?
O1C C1C C2C C3C -179(2) . . . . ?
N1C C1C C2C C3C -2(2) . . . . ?
O1C C1C C2C S5C 1(3) . . . . ?
N1C C1C C2C S5C 177.7(14) . . . . ?
C1C C2C C3C C4C 5(2) . . . . ?
S5C C2C C3C C4C -174.8(17) . . . . ?
C1C C2C C3C S6C 177.8(17) . . . . ?
S5C C2C C3C S6C -2(3) . . . . ?
C2C C3C C4C O2C -179(2) . . . . ?
S6C C3C C4C O2C 7(3) . . . . ?
C2C C3C C4C N1C -6(2) . . . . ?
S6C C3C C4C N1C 180.0(14) . . . . ?
O3C C5C C6C C7C 179(2) . . . . ?
N2C C5C C6C C7C -3(2) . . . . ?
O3C C5C C6C S5C 3(3) . . . . ?
N2C C5C C6C S5C -179.0(17) . . . . ?
C5C C6C C7C C8C 4(2) . . . . ?
S5C C6C C7C C8C 178.7(19) . . . . ?
C5C C6C C7C S6C 178.0(19) . . . . ?
S5C C6C C7C S6C -7(4) . . . . ?
C6C C7C C8C O4C 179(2) . . . . ?
S6C C7C C8C O4C 4(3) . . . . ?
C6C C7C C8C N2C -3(2) . . . . ?
S6C C7C C8C N2C -178.2(16) . . . . ?
N2C C12C C13C C14C -126(3) . . . . ?
O1C C1C N1C C4C 176(2) . . . . ?
C2C C1C N1C C4C -2(2) . . . . ?
O1C C1C N1C C9C 0(3) . . . . ?
C2C C1C N1C C9C -177.1(16) . . . . ?
O2C C4C N1C C1C 179(2) . . . . ?
C3C C4C N1C C1C 5(2) . . . . ?
O2C C4C N1C C9C -7(3) . . . . ?
C3C C4C N1C C9C 179.4(18) . . . . ?
O3C C5C N2C C8C 179(2) . . . . ?
C6C C5C N2C C8C 1(2) . . . . ?
O3C C5C N2C C12C -1(4) . . . . ?
C6C C5C N2C C12C -178.4(18) . . . . ?
O4C C8C N2C C5C 178(2) . . . . ?
C7C C8C N2C C5C 1(2) . . . . ?
O4C C8C N2C C12C -2(3) . . . . ?
C7C C8C N2C C12C -179.4(18) . . . . ?
C13C C12C N2C C5C 81(3) . . . . ?
C13C C12C N2C C8C -99(2) . . . . ?
C7C C6C S5C C2C 8(2) . . . . ?
C5C C6C S5C C2C -177.9(18) . . . . ?
C3C C2C S5C C6C -4(2) . . . . ?
C1C C2C S5C C6C 176.7(17) . . . . ?
C2C C3C S6C C7C 4(2) . . . . ?
C4C C3C S6C C7C 176.3(17) . . . . ?
C6C C7C S6C C3C 0(2) . . . . ?
C8C C7C S6C C3C 174.1(17) . . . . ?
C1C N1C C9C C10C 90(2) . . . . ?
C4C N1C C9C C10C -85(2) . . . . ?
N1C C9C C10C C11C -120(3) . . . . ?
C28C C15C C16C C17C -177(2) . . . . ?
Br1C C15C C16C C17C 2(3) . . . . ?
C28C C15C C16C C21C -1(3) . . . . ?
Br1C C15C C16C C21C 178.2(16) . . . . ?
C15C C16C C17C C18C 176(2) . . . . ?
C21C C16C C17C C18C 0(3) . . . . ?
C16C C17C C18C C19C -1(4) . . . . ?
C17C C18C C19C C20C 1(4) . . . . ?
C18C C19C C20C C21C -2(4) . . . . ?
C19C C20C C21C C22C -179(2) . . . . ?
C19C C20C C21C C16C 1(3) . . . . ?
C17C C16C C21C C20C -1(3) . . . . ?
C15C C16C C21C C20C -177(2) . . . . ?
C17C C16C C21C C22C 180(2) . . . . ?
C15C C16C C21C C22C 4(3) . . . . ?
C20C C21C C22C C23C 177(2) . . . . ?
C16C C21C C22C C23C -3(3) . . . . ?
C21C C22C C23C C28C 0(4) . . . . ?
C21C C22C C23C C24C -177(2) . . . . ?
C22C C23C C24C C25C -179(2) . . . . ?
C28C C23C C24C C25C 4(4) . . . . ?
C23C C24C C25C C26C -1(4) . . . . ?
C24C C25C C26C C27C -1(4) . . . . ?
C25C C26C C27C C28C 1(4) . . . . ?
C16C C15C C28C C23C -2(4) . . . . ?
Br1C C15C C28C C23C 178.5(17) . . . . ?
C16C C15C C28C C27C -178(2) . . . . ?
Br1C C15C C28C C27C 3(3) . . . . ?
C22C C23C C28C C15C 3(4) . . . . ?
C24C C23C C28C C15C 180(2) . . . . ?
C22C C23C C28C C27C 179(2) . . . . ?
C24C C23C C28C C27C -5(4) . . . . ?
C26C C27C C28C C15C 178(3) . . . . ?
C26C C27C C28C C23C 3(4) . . . . ?
O1D C1D C2D C22D 50.2 . . . . ?
N1D C1D C2D C22D -123.6 . . . . ?
O1D C1D C2D C3D 164.7 . . . . ?
N1D C1D C2D C3D -9.1 . . . . ?
O1D C1D C2D S5D -68.8 . . . . ?
N1D C1D C2D S5D 117.4 . . . . ?
C22D C2D C3D C15D 4.2 . . . . ?
C1D C2D C3D C15D -110.7 . . . . ?
S5D C2D C3D C15D 131.2 . . . . ?
C22D C2D C3D C4D 124.8 . . . . ?
C1D C2D C3D C4D 9.9 . . . . ?
S5D C2D C3D C4D -108.2 . . . . ?
C22D C2D C3D S6D -120.5 . . . . ?
C1D C2D C3D S6D 124.6 . . . . ?
S5D C2D C3D S6D 6.5 . . . . ?
C15D C3D C4D O2D -64.7 . . . . ?
C2D C3D C4D O2D 177.4 . . . . ?
S6D C3D C4D O2D 53.8 . . . . ?
C15D C3D C4D N1D 109.8 . . . . ?
C2D C3D C4D N1D -8.1 . . . . ?
S6D C3D C4D N1D -131.8 . . . . ?
O3D C5D C6D C7D 177.6 . . . . ?
N2D C5D C6D C7D 3.4 . . . . ?
O3D C5D C6D S5D -7.7 . . . . ?
N2D C5D C6D S5D 178.1 . . . . ?
C5D C6D C7D C8D -0.8 . . . . ?
S5D C6D C7D C8D -175.1 . . . . ?
C5D C6D C7D S6D 178.0 . . . . ?
S5D C6D C7D S6D 3.8 . . . . ?
C6D C7D C8D O4D 178.8 . . . . ?
S6D C7D C8D O4D -0.1 . . . . ?
C6D C7D C8D N2D -2.0 . . . . ?
S6D C7D C8D N2D 179.1 . . . . ?
C4D C3D C15D C16D -59.4 . . . . ?
C2D C3D C15D C16D 54.1 . . . . ?
S6D C3D C15D C16D -175.9 . . . . ?
C4D C3D C15D C28D -176.4 . . . . ?
C2D C3D C15D C28D -62.9 . . . . ?
S6D C3D C15D C28D 67.1 . . . . ?
C4D C3D C15D Br1D 68.4 . . . . ?
C2D C3D C15D Br1D -178.2 . . . . ?
S6D C3D C15D Br1D -48.2 . . . . ?
C3D C15D C16D C17D 112.4 . . . . ?
C28D C15D C16D C17D -133.0 . . . . ?
Br1D C15D C16D C17D -13.7 . . . . ?
C3D C15D C16D C21D -59.8 . . . . ?
C28D C15D C16D C21D 54.8 . . . . ?
Br1D C15D C16D C21D 174.1 . . . . ?
C21D C16D C17D C18D 2.6 . . . . ?
C15D C16D C17D C18D -169.2 . . . . ?
C16D C17D C18D C19D -4.1 . . . . ?
C17D C18D C19D C20D 1.7 . . . . ?
C18D C19D C20D C21D 2.0 . . . . ?
C17D C16D C21D C20D 1.0 . . . . ?
C15D C16D C21D C20D 174.0 . . . . ?
C17D C16D C21D C22D -171.3 . . . . ?
C15D C16D C21D C22D 1.7 . . . . ?
C19D C20D C21D C16D -3.5 . . . . ?
C19D C20D C21D C22D 168.2 . . . . ?
C1D C2D C22D C21D 51.3 . . . . ?
C3D C2D C22D C21D -59.3 . . . . ?
S5D C2D C22D C21D 168.5 . . . . ?
C1D C2D C22D C23D 166.9 . . . . ?
C3D C2D C22D C23D 56.3 . . . . ?
S5D C2D C22D C23D -75.9 . . . . ?
C16D C21D C22D C2D 59.2 . . . . ?
C20D C21D C22D C2D -113.1 . . . . ?
C16D C21D C22D C23D -55.3 . . . . ?
C20D C21D C22D C23D 132.4 . . . . ?
C2D C22D C23D C24D 112.8 . . . . ?
C21D C22D C23D C24D -132.7 . . . . ?
C2D C22D C23D C28D -62.1 . . . . ?
C21D C22D C23D C28D 52.4 . . . . ?
C28D C23D C24D C25D 1.5 . . . . ?
C22D C23D C24D C25D -173.0 . . . . ?
C23D C24D C25D C26D -7.9 . . . . ?
C24D C25D C26D C27D 14.7 . . . . ?
C25D C26D C27D C28D -15.0 . . . . ?
C26D C27D C28D C23D 6.8 . . . . ?
C26D C27D C28D C15D 178.6 . . . . ?
C24D C23D C28D C27D -0.1 . . . . ?
C22D C23D C28D C27D 175.3 . . . . ?
C24D C23D C28D C15D -173.6 . . . . ?
C22D C23D C28D C15D 1.7 . . . . ?
C3D C15D C28D C27D -111.5 . . . . ?
C16D C15D C28D C27D 132.4 . . . . ?
Br1D C15D C28D C27D 7.8 . . . . ?
C3D C15D C28D C23D 60.5 . . . . ?
C16D C15D C28D C23D -55.5 . . . . ?
Br1D C15D C28D C23D 179.9 . . . . ?
C7D C6D S5D C2D 38.1 . . . . ?
C5D C6D S5D C2D -135.4 . . . . ?
C22D C2D S5D C6D 87.2 . . . . ?
C1D C2D S5D C6D -154.6 . . . . ?
C3D C2D S5D C6D -39.0 . . . . ?
C6D C7D S6D C3D -41.6 . . . . ?
C8D C7D S6D C3D 137.1 . . . . ?
C15D C3D S6D C7D -93.4 . . . . ?
C4D C3D S6D C7D 144.8 . . . . ?
C2D C3D S6D C7D 31.9 . . . . ?
O1D C1D N1D C4D -168.0 . . . . ?
C2D C1D N1D C4D 4.3 . . . . ?
O1D C1D N1D C9D 24.1 . . . . ?
C2D C1D N1D C9D -163.6 . . . . ?
O2D C4D N1D C1D 176.4 . . . . ?
C3D C4D N1D C1D 2.9 . . . . ?
O2D C4D N1D C9D -17.3 . . . . ?
C3D C4D N1D C9D 169.2 . . . . ?
C1D N1D C9D C10D -90.2 . . . . ?
C4D N1D C9D C10D 102.9 . . . . ?
N1D C9D C10D C11D -125.6 . . . . ?
O4D C8D N2D C5D -176.3 . . . . ?
C7D C8D N2D C5D 4.5 . . . . ?
O4D C8D N2D C12D 8.1 . . . . ?
C7D C8D N2D C12D -171.2 . . . . ?
O3D C5D N2D C8D -179.1 . . . . ?
C6D C5D N2D C8D -4.9 . . . . ?
O3D C5D N2D C12D -3.5 . . . . ?
C6D C5D N2D C12D 170.7 . . . . ?
C8D N2D C12D C13D -101.8 . . . . ?
C5D N2D C12D C13D 83.1 . . . . ?
N2D C12D C13D C14D -133.7 . . . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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data_25days_reaction_p21_refine
_database_code_depnum_ccdc_archive 'CCDC 1409364'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.419(C28 H19 Br N2 O4 S2), 0.581(C14 H10 N2 O4 S2), 0.581(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.8605(14)
_cell_length_b                   13.7943(15)
_cell_length_c                   14.5372(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.642(4)
_cell_angle_gamma                90
_cell_volume                     2443.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.05

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.893
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.8994
_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            56880
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.1335
_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         2.895
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8583
_reflns_number_gt                5240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-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)+(0.0986P)²+25.1906P] 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_abs_structure_details 
;
 Flack x determined using 1835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.499(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     1468
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1032
_refine_ls_wR_factor_ref         0.2982
_refine_ls_wR_factor_gt          0.2494
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.074(3) 0.585(3) -0.216(3) 0.047(5) Uani 0.599(11) 1 d . U P A 1
C2A C -0.048(3) 0.580(3) -0.104(3) 0.044(5) Uani 0.599(11) 1 d . U P A 1
C3A C 0.057(3) 0.578(3) -0.069(3) 0.046(5) Uani 0.599(11) 1 d . U P A 1
C4A C 0.111(3) 0.582(3) -0.146(3) 0.048(5) Uani 0.599(11) 1 d . U P A 1
C5A C -0.114(3) 0.582(3) 0.147(3) 0.034(4) Uani 0.599(11) 1 d . U P A 1
C6A C -0.067(2) 0.579(3) 0.063(2) 0.028(4) Uani 0.599(11) 1 d . U P A 1
C7A C 0.039(2) 0.578(3) 0.104(2) 0.028(4) Uani 0.599(11) 1 d . U P A 1
C8A C 0.066(3) 0.579(3) 0.209(3) 0.036(4) Uani 0.599(11) 1 d . U P A 1
C12A C -0.046(3) 0.585(3) 0.322(3) 0.048(5) Uani 0.599(11) 1 d D U P A 1
H12A H 0.0208 0.5570 0.3688 0.057 Uiso 0.599(11) 1 calc R U P A 1
H12B H -0.1093 0.5449 0.3229 0.057 Uiso 0.599(11) 1 calc R U P A 1
C13A C -0.063(3) 0.692(3) 0.356(3) 0.054(6) Uani 0.599(11) 1 d D U P A 1
H13A H -0.0101 0.7389 0.3533 0.065 Uiso 0.599(11) 1 calc R U P A 1
C14A C -0.135(4) 0.719(3) 0.386(3) 0.071(10) Uani 0.599(11) 1 d D U P A 1
H14A H -0.1894 0.6744 0.3904 0.085 Uiso 0.599(11) 1 calc R U P A 1
H14B H -0.1372 0.7844 0.4047 0.085 Uiso 0.599(11) 1 calc R U P A 1
N1A N 0.023(3) 0.581(3) -0.231(2) 0.050(4) Uani 0.599(11) 1 d . U P A 1
N2A N -0.036(2) 0.583(3) 0.226(2) 0.041(4) Uani 0.599(11) 1 d . U P A 1
O1A O -0.160(2) 0.592(3) -0.267(2) 0.060(7) Uani 0.599(11) 1 d . U P A 1
O2A O 0.205(2) 0.573(2) -0.138(2) 0.056(8) Uani 0.599(11) 1 d . U P A 1
O3A O -0.214(2) 0.582(2) 0.138(2) 0.043(5) Uani 0.599(11) 1 d . U P A 1
O4A O 0.159(2) 0.584(3) 0.273(2) 0.047(6) Uani 0.599(11) 1 d . U P A 1
S1A S -0.1534(9) 0.5743(16) -0.0547(9) 0.039(2) Uani 0.599(11) 1 d . U P A 1
S2A S 0.1446(8) 0.5700(15) 0.0522(7) 0.031(2) Uani 0.599(11) 1 d . U P A 1
C9A C 0.043(3) 0.583(3) -0.326(3) 0.055(5) Uani 0.599(11) 1 d D U P A 1
H9A H 0.1185 0.6049 -0.3164 0.066 Uiso 0.599(11) 1 calc R U P A 1
H9B H -0.0085 0.6292 -0.3696 0.066 Uiso 0.599(11) 1 calc R U P A 1
C10A C 0.025(3) 0.478(3) -0.373(2) 0.055(7) Uani 0.599(11) 1 d D U P A 1
H10A H 0.0829 0.4334 -0.3442 0.066 Uiso 0.599(11) 1 calc R U P A 1
C11A C -0.048(4) 0.445(3) -0.437(3) 0.071(10) Uani 0.599(11) 1 d D U P A 1
H11A H -0.1097 0.4846 -0.4691 0.086 Uiso 0.599(11) 1 calc R U P A 1
H11B H -0.0458 0.3796 -0.4560 0.086 Uiso 0.599(11) 1 calc R U P A 1
C15A C 0.131(2) 0.820(3) -0.050(2) 0.029(4) Uani 0.599(11) 1 d . U P A 1
C16A C 0.079(2) 0.825(3) -0.148(2) 0.032(4) Uani 0.599(11) 1 d . U P A 1
C17A C 0.137(3) 0.831(3) -0.218(2) 0.036(4) Uani 0.599(11) 1 d . U P A 1
H17A H 0.2151 0.8318 -0.1974 0.043 Uiso 0.599(11) 1 calc R U P A 1
C18A C 0.077(3) 0.837(3) -0.321(2) 0.045(5) Uani 0.599(11) 1 d . U P A 1
H18A H 0.1142 0.8370 -0.3673 0.054 Uiso 0.599(11) 1 calc R U P A 1
C19A C -0.035(3) 0.841(3) -0.350(3) 0.046(5) Uani 0.599(11) 1 d . U P A 1
H19A H -0.0729 0.8471 -0.4171 0.056 Uiso 0.599(11) 1 calc R U P A 1
C20A C -0.099(3) 0.837(3) -0.285(2) 0.041(5) Uani 0.599(11) 1 d . U P A 1
H20A H -0.1770 0.8417 -0.3077 0.050 Uiso 0.599(11) 1 calc R U P A 1
C21A C -0.039(2) 0.825(3) -0.182(2) 0.036(4) Uani 0.599(11) 1 d . U P A 1
C22A C -0.094(2) 0.825(3) -0.117(2) 0.036(4) Uani 0.599(11) 1 d . U P A 1
H22A H -0.1719 0.8280 -0.1414 0.043 Uiso 0.599(11) 1 calc R U P A 1
C23A C -0.045(2) 0.821(3) -0.017(2) 0.034(4) Uani 0.599(11) 1 d . U P A 1
C24A C -0.108(3) 0.825(3) 0.044(2) 0.036(4) Uani 0.599(11) 1 d . U P A 1
H24A H -0.1863 0.8239 0.0208 0.043 Uiso 0.599(11) 1 calc R U P A 1
C25A C -0.048(3) 0.831(3) 0.145(2) 0.040(5) Uani 0.599(11) 1 d . U P A 1
H25A H -0.0886 0.8409 0.1886 0.048 Uiso 0.599(11) 1 calc R U P A 1
C26A C 0.057(3) 0.825(3) 0.181(2) 0.040(5) Uani 0.599(11) 1 d . U P A 1
H26A H 0.0908 0.8211 0.2494 0.048 Uiso 0.599(11) 1 calc R U P A 1
C27A C 0.126(3) 0.822(3) 0.117(2) 0.034(4) Uani 0.599(11) 1 d . U P A 1
H27A H 0.2036 0.8217 0.1432 0.041 Uiso 0.599(11) 1 calc R U P A 1
C28A C 0.073(2) 0.822(3) 0.018(2) 0.031(4) Uani 0.599(11) 1 d . U P A 1
Br1A Br 0.2861(2) 0.8196(14) -0.0028(3) 0.0411(17) Uani 0.599(11) 1 d . U P A 1
C1B C -0.0735(9) 0.6301(18) -0.2174(10) 0.084(6) Uani 0.401(11) 1 d DG U P A 2
C2B C -0.0538(6) 0.6650(16) -0.1127(10) 0.071(5) Uani 0.401(11) 1 d DG U P A 2
C3B C 0.0791(7) 0.6563(14) -0.0657(7) 0.068(5) Uani 0.401(11) 1 d DG U P A 2
C4B C 0.1117(10) 0.5992(15) -0.1477(8) 0.078(6) Uani 0.401(11) 1 d DG U P A 2
C5B C -0.1255(13) 0.611(2) 0.1384(15) 0.086(8) Uani 0.401(11) 1 d DG U P A 2
C6B C -0.0717(11) 0.5945(18) 0.0612(13) 0.081(7) Uani 0.401(11) 1 d DG U P A 2
C7B C 0.0345(11) 0.5939(16) 0.1025(11) 0.077(7) Uani 0.401(11) 1 d DG U P A 2
C8B C 0.0584(14) 0.6043(18) 0.2089(11) 0.080(8) Uani 0.401(11) 1 d DG U P A 2
C15B C 0.1276(5) 0.7552(14) -0.0468(6) 0.056(4) Uani 0.401(11) 1 d DG U P A 2
C16B C 0.0885(7) 0.8118(15) -0.1411(7) 0.059(6) Uani 0.401(11) 1 d DG U P A 2
C17B C 0.1506(10) 0.8444(16) -0.1959(7) 0.063(7) Uani 0.401(11) 1 d DG U P A 2
H17B H 0.2281 0.8366 -0.1742 0.075 Uiso 0.401(11) 1 calc R U P A 2
C18B C 0.0973(14) 0.8891(18) -0.2835(8) 0.067(8) Uani 0.401(11) 1 d DG U P A 2
H18B H 0.1409 0.9190 -0.3173 0.081 Uiso 0.401(11) 1 calc R U P A 2
C19B C -0.0192(14) 0.893(2) -0.3263(10) 0.068(8) Uani 0.401(11) 1 d DG U P A 2
H19B H -0.0535 0.9163 -0.3904 0.082 Uiso 0.401(11) 1 calc R U P A 2
C20B C -0.0793(11) 0.8602(19) -0.2677(11) 0.066(8) Uani 0.401(11) 1 d DG U P A
2
H20B H -0.1571 0.8648 -0.2898 0.079 Uiso 0.401(11) 1 calc R U P A 2
C21B C -0.0248(7) 0.8205(17) -0.1763(9) 0.061(6) Uani 0.401(11) 1 d DG U P A 2
C22B C -0.0845(5) 0.7696(17) -0.1154(11) 0.062(5) Uani 0.401(11) 1 d DG U P A 2
H22B H -0.1657 0.7789 -0.1427 0.075 Uiso 0.401(11) 1 calc R U P A 2
C23B C -0.0386(6) 0.8084(16) -0.0104(11) 0.060(6) Uani 0.401(11) 1 d DG U P A 2
C24B C -0.0965(9) 0.8424(18) 0.0498(14) 0.064(7) Uani 0.401(11) 1 d DG U P A 2
H24B H -0.1736 0.8493 0.0208 0.076 Uiso 0.401(11) 1 calc R U P A 2
C25B C -0.0547(12) 0.8667(19) 0.1455(14) 0.066(8) Uani 0.401(11) 1 d DG U P A 2
H25B H -0.0974 0.8847 0.1854 0.080 Uiso 0.401(11) 1 calc R U P A 2
C26B C 0.0688(12) 0.8610(17) 0.1789(11) 0.062(8) Uani 0.401(11) 1 d DG U P A 2
H26B H 0.1068 0.8754 0.2450 0.075 Uiso 0.401(11) 1 calc R U P A 2
C27B C 0.1283(9) 0.8371(15) 0.1226(8) 0.059(7) Uani 0.401(11) 1 d DG U P A 2
H27B H 0.2058 0.8438 0.1473 0.071 Uiso 0.401(11) 1 calc R U P A 2
C28B C 0.0801(6) 0.8024(14) 0.0276(8) 0.057(5) Uani 0.401(11) 1 d DG U P A 2
O1B O -0.1696(10) 0.629(2) -0.2693(12) 0.086(12) Uani 0.401(11) 1 d DG U P A 2
O2B O 0.2025(11) 0.5753(15) -0.1368(9) 0.082(13) Uani 0.401(11) 1 d DG U P A 2
O3B O -0.2243(14) 0.619(2) 0.1279(18) 0.093(12) Uani 0.401(11) 1 d DG U P A 2
O4B O 0.1441(15) 0.6054(19) 0.2704(10) 0.082(13) Uani 0.401(11) 1 d DG U P A 2
S1B S -0.1461(9) 0.5892(19) -0.0625(14) 0.085(6) Uani 0.401(11) 1 d DG U P A 2
S2B S 0.1336(10) 0.5794(14) 0.0453(9) 0.074(6) Uani 0.401(11) 1 d DG U P A 2
Br1B Br 0.2867(4) 0.7545(15) 0.0132(5) 0.054(2) Uani 0.401(11) 1 d DG U P A 2
N1B N 0.0191(11) 0.5964(17) -0.2260(9) 0.087(7) Uani 0.401(11) 1 d DG U P A 2
C9B C 0.0063(16) 0.5457(19) -0.3171(10) 0.098(9) Uani 0.401(11) 1 d DG U P A 2
H9C H 0.0563 0.4893 -0.3072 0.118 Uiso 0.401(11) 1 calc R U P A 2
H9D H -0.0702 0.5236 -0.3478 0.118 Uiso 0.401(11) 1 calc R U P A 2
C10B C 0.0355(16) 0.619(2) -0.3741(8) 0.107(10) Uani 0.401(11) 1 d DG U P A 2
H10B H -0.0126 0.6734 -0.3862 0.128 Uiso 0.401(11) 1 calc R U P A 2
C11B C 0.1183(18) 0.629(2) -0.4157(7) 0.130(16) Uani 0.401(11) 1 d DG U P A 2
H11C H 0.1712 0.5791 -0.4083 0.156 Uiso 0.401(11) 1 calc R U P A 2
H11D H 0.1221 0.6858 -0.4516 0.156 Uiso 0.401(11) 1 calc R U P A 2
N2B N -0.0409(15) 0.617(2) 0.2223(14) 0.086(8) Uani 0.401(11) 1 d DG U P A 2
C12B C -0.0561(19) 0.622(2) 0.3203(15) 0.092(10) Uani 0.401(11) 1 d DG U P A 2
H12C H 0.0124 0.6020 0.3709 0.110 Uiso 0.401(11) 1 calc R U P A 2
H12D H -0.1153 0.5772 0.3227 0.110 Uiso 0.401(11) 1 calc R U P A 2
C13B C -0.0855(19) 0.725(3) 0.3405(16) 0.096(11) Uani 0.401(11) 1 d DG U P A 2
H13B H -0.0303 0.7733 0.3553 0.115 Uiso 0.401(11) 1 calc R U P A 2
C14B C -0.174(2) 0.745(3) 0.3383(19) 0.103(16) Uani 0.401(11) 1 d DG U P A 2
H14C H -0.2302 0.6976 0.3236 0.124 Uiso 0.401(11) 1 calc R U P A 2
H14D H -0.1904 0.8103 0.3512 0.124 Uiso 0.401(11) 1 calc R U P A 2
C1C C 0.575(3) 0.939(3) 0.709(2) 0.033(4) Uani 0.563(8) 1 d . U P B 1
C2C C 0.549(3) 0.942(3) 0.608(2) 0.031(4) Uani 0.563(8) 1 d . U P B 1
C3C C 0.437(3) 0.941(3) 0.565(3) 0.034(4) Uani 0.563(8) 1 d . U P B 1
C4C C 0.390(3) 0.949(3) 0.645(3) 0.036(4) Uani 0.563(8) 1 d . U P B 1
C5C C 0.621(3) 0.947(3) 0.357(3) 0.033(5) Uani 0.563(8) 1 d . U P B 1
C6C C 0.573(3) 0.947(3) 0.437(3) 0.031(4) Uani 0.563(8) 1 d . U P B 1
C7C C 0.459(3) 0.955(3) 0.397(2) 0.031(4) Uani 0.563(8) 1 d . U P B 1
C8C C 0.434(3) 0.949(3) 0.288(3) 0.034(5) Uani 0.563(8) 1 d . U P B 1
C12C C 0.543(3) 0.943(3) 0.173(3) 0.041(6) Uani 0.563(8) 1 d . U P B 1
H12E H 0.4747 0.9669 0.1241 0.049 Uiso 0.563(8) 1 calc R U P B 1
H12F H 0.6037 0.9859 0.1712 0.049 Uiso 0.563(8) 1 calc R U P B 1
C13C C 0.564(3) 0.847(3) 0.149(3) 0.045(7) Uani 0.563(8) 1 d . U P B 1
H13C H 0.5146 0.7974 0.1530 0.054 Uiso 0.563(8) 1 calc R U P B 1
C14C C 0.651(3) 0.823(4) 0.122(3) 0.065(11) Uani 0.563(8) 1 d . U P B 1
H14E H 0.7020 0.8707 0.1175 0.078 Uiso 0.563(8) 1 calc R U P B 1
H14F H 0.6613 0.7569 0.1068 0.078 Uiso 0.563(8) 1 calc R U P B 1
N1C N 0.476(2) 0.940(2) 0.733(2) 0.038(4) Uani 0.563(8) 1 d . U P B 1
N2C N 0.530(2) 0.948(3) 0.269(2) 0.035(5) Uani 0.563(8) 1 d . U P B 1
O1C O 0.668(2) 0.940(3) 0.7774(19) 0.044(6) Uani 0.563(8) 1 d . U P B 1
O2C O 0.291(2) 0.950(3) 0.643(2) 0.049(6) Uani 0.563(8) 1 d . U P B 1
O3C O 0.717(2) 0.943(2) 0.367(2) 0.044(8) Uani 0.563(8) 1 d . U P B 1
O4C O 0.342(2) 0.958(3) 0.2298(18) 0.041(7) Uani 0.563(8) 1 d . U P B 1
S5C S 0.6528(9) 0.9495(17) 0.5560(9) 0.035(2) Uani 0.563(8) 1 d . U P B 1
S6C S 0.3548(8) 0.9553(17) 0.4503(8) 0.044(3) Uani 0.563(8) 1 d . U P B 1
C9C C 0.466(3) 0.9395(8) 0.831(2) 0.043(5) Uani 0.563(8) 1 d D U P B 1
H9E H 0.5228 0.8962 0.8736 0.051 Uiso 0.563(8) 1 calc R U P B 1
H9F H 0.3932 0.9136 0.8284 0.051 Uiso 0.563(8) 1 calc R U P B 1
C10C C 0.480(3) 1.0405(7) 0.875(2) 0.053(7) Uani 0.563(8) 1 d D U P B 1
H10C H 0.4275 1.0892 0.8451 0.064 Uiso 0.563(8) 1 calc R U P B 1
C11C C 0.552(3) 1.060(2) 0.944(2) 0.069(11) Uani 0.563(8) 1 d D U P B 1
H11E H 0.6051 1.0120 0.9750 0.083 Uiso 0.563(8) 1 calc R U P B 1
H11F H 0.5591 1.1238 0.9702 0.083 Uiso 0.563(8) 1 calc R U P B 1
C15C C 0.371(2) 0.694(3) 0.549(2) 0.032(4) Uani 0.563(8) 1 d . U P B 1
C16C C 0.422(3) 0.699(3) 0.656(3) 0.033(4) Uani 0.563(8) 1 d . U P B 1
C17C C 0.370(3) 0.693(3) 0.723(3) 0.034(4) Uani 0.563(8) 1 d . U P B 1
H17C H 0.2920 0.6942 0.7023 0.041 Uiso 0.563(8) 1 calc R U P B 1
C18C C 0.421(3) 0.686(3) 0.815(3) 0.039(5) Uani 0.563(8) 1 d . U P B 1
H18C H 0.3814 0.6843 0.8594 0.046 Uiso 0.563(8) 1 calc R U P B 1
C19C C 0.536(3) 0.681(3) 0.849(3) 0.041(5) Uani 0.563(8) 1 d . U P B 1
H19C H 0.5748 0.6704 0.9155 0.049 Uiso 0.563(8) 1 calc R U P B 1
C20C C 0.589(3) 0.692(3) 0.784(3) 0.035(4) Uani 0.563(8) 1 d . U P B 1
H20C H 0.6660 0.6993 0.8082 0.042 Uiso 0.563(8) 1 calc R U P B 1
C21C C 0.541(2) 0.694(3) 0.687(3) 0.034(4) Uani 0.563(8) 1 d . U P B 1
C22C C 0.599(3) 0.693(3) 0.620(3) 0.035(4) Uani 0.563(8) 1 d . U P B 1
H22C H 0.6762 0.6847 0.6425 0.043 Uiso 0.563(8) 1 calc R U P B 1
C23C C 0.547(3) 0.703(3) 0.522(3) 0.042(4) Uani 0.563(8) 1 d . U P B 1
C24C C 0.606(3) 0.703(3) 0.457(3) 0.043(5) Uani 0.563(8) 1 d . U P B 1
H24C H 0.6840 0.7024 0.4825 0.051 Uiso 0.563(8) 1 calc R U P B 1
C25C C 0.557(3) 0.703(3) 0.359(3) 0.042(5) Uani 0.563(8) 1 d . U P B 1
H25C H 0.6001 0.7034 0.3161 0.050 Uiso 0.563(8) 1 calc R U P B 1
C26C C 0.436(3) 0.702(3) 0.321(3) 0.043(5) Uani 0.563(8) 1 d . U P B 1
H26C H 0.3994 0.7009 0.2529 0.052 Uiso 0.563(8) 1 calc R U P B 1
C27C C 0.380(3) 0.702(3) 0.381(3) 0.043(5) Uani 0.563(8) 1 d . U P B 1
H27C H 0.3025 0.7056 0.3557 0.051 Uiso 0.563(8) 1 calc R U P B 1
C28C C 0.429(3) 0.698(3) 0.482(3) 0.040(4) Uani 0.563(8) 1 d . U P B 1
Br1C Br 0.2147(3) 0.6952(13) 0.5048(3) 0.0490(14) Uani 0.563(8) 1 d . U P B 1
C1D C 0.5730(10) 0.9392(18) 0.7122(11) 0.103(7) Uani 0.437(8) 1 d DG U P B 2
C2D C 0.5533(7) 0.9030(17) 0.6081(11) 0.095(6) Uani 0.437(8) 1 d DG U P B 2
C3D C 0.4205(7) 0.9108(15) 0.5615(8) 0.097(6) Uani 0.437(8) 1 d DG U P B 2
C4D C 0.3876(10) 0.9692(15) 0.6426(9) 0.104(7) Uani 0.437(8) 1 d DG U P B 2
C5D C 0.6219(14) 0.948(2) 0.3552(16) 0.091(10) Uani 0.437(8) 1 d DG U P B 2
C6D C 0.5686(11) 0.9685(19) 0.4320(14) 0.092(10) Uani 0.437(8) 1 d DG U P B 2
C7D C 0.4624(12) 0.9682(17) 0.3911(12) 0.089(9) Uani 0.437(8) 1 d DG U P B 2
C8D C 0.4378(15) 0.949(2) 0.2858(12) 0.087(10) Uani 0.437(8) 1 d DG U P B 2
C15D C 0.3726(6) 0.8116(14) 0.5439(7) 0.095(5) Uani 0.437(8) 1 d DG U P B 2
C16D C 0.4124(8) 0.7550(15) 0.6379(8) 0.091(6) Uani 0.437(8) 1 d DG U P B 2
C17D C 0.3519(11) 0.7227(16) 0.6942(8) 0.090(8) Uani 0.437(8) 1 d DG U P B 2
H17D H 0.2740 0.7249 0.6710 0.109 Uiso 0.437(8) 1 calc R U P B 2
C18D C 0.4072(15) 0.6869(19) 0.7858(9) 0.091(9) Uani 0.437(8) 1 d DG U P B 2
H18D H 0.3650 0.6686 0.8260 0.110 Uiso 0.437(8) 1 calc R U P B 2
C19D C 0.5236(15) 0.675(2) 0.8238(11) 0.091(9) Uani 0.437(8) 1 d DG U P B 2
H19D H 0.5589 0.6491 0.8863 0.109 Uiso 0.437(8) 1 calc R U P B 2
C20D C 0.5817(12) 0.7059(19) 0.7627(12) 0.090(8) Uani 0.437(8) 1 d DG U P B 2
H20D H 0.6592 0.6985 0.7824 0.108 Uiso 0.437(8) 1 calc R U P B 2
C21D C 0.5259(8) 0.7472(17) 0.6725(10) 0.091(6) Uani 0.437(8) 1 d DG U P B 2
C22D C 0.5846(6) 0.7987(17) 0.6112(12) 0.091(6) Uani 0.437(8) 1 d DG U P B 2
H22D H 0.6659 0.7898 0.6381 0.110 Uiso 0.437(8) 1 calc R U P B 2
C23D C 0.5384(8) 0.7595(17) 0.5062(12) 0.088(6) Uani 0.437(8) 1 d DG U P B 2
C24D C 0.5965(10) 0.7285(19) 0.4451(15) 0.088(8) Uani 0.437(8) 1 d DG U P B 2
H24D H 0.6740 0.7244 0.4732 0.106 Uiso 0.437(8) 1 calc R U P B 2
C25D C 0.5542(14) 0.703(2) 0.3497(16) 0.087(9) Uani 0.437(8) 1 d DG U P B 2
H25D H 0.5963 0.6899 0.3081 0.105 Uiso 0.437(8) 1 calc R U P B 2
C26D C 0.4307(14) 0.6999(19) 0.3199(13) 0.088(9) Uani 0.437(8) 1 d DG U P B 2
H26D H 0.3925 0.6686 0.2605 0.105 Uiso 0.437(8) 1 calc R U P B 2
C27D C 0.3716(11) 0.7377(17) 0.3710(10) 0.089(8) Uani 0.437(8) 1 d DG U P B 2
H27D H 0.2950 0.7467 0.3408 0.106 Uiso 0.437(8) 1 calc R U P B 2
C28D C 0.4195(8) 0.7649(15) 0.4688(9) 0.089(6) Uani 0.437(8) 1 d DG U P B 2
O1D O 0.6635(11) 0.921(2) 0.7704(13) 0.101(14) Uani 0.437(8) 1 d DG U P B 2
O2D O 0.2962(11) 0.9910(15) 0.6314(10) 0.109(13) Uani 0.437(8) 1 d DG U P B 2
O3D O 0.7210(15) 0.945(2) 0.3651(19) 0.096(14) Uani 0.437(8) 1 d DG U P B 2
O4D O 0.3516(16) 0.942(2) 0.2254(10) 0.082(12) Uani 0.437(8) 1 d DG U P B 2
S5D S 0.6435(9) 0.9784(19) 0.5552(15) 0.103(9) Uani 0.437(8) 1 d DG U P B 2
S6D S 0.3639(10) 0.9846(15) 0.4485(10) 0.110(9) Uani 0.437(8) 1 d DG U P B 2
Br1D Br 0.2135(6) 0.8142(14) 0.4840(6) 0.111(3) Uani 0.437(8) 1 d DG U P B 2
N1D N 0.4810(12) 0.9753(17) 0.7201(10) 0.107(7) Uani 0.437(8) 1 d DG U P B 2
C9D C 0.4963(16) 1.0358(19) 0.8057(12) 0.115(10) Uiso 0.437(8) 1 d DG U P B 2
H9G H 0.5693 1.0674 0.8260 0.138 Uiso 0.437(8) 1 calc R U P B 2
H9H H 0.4387 1.0862 0.7938 0.138 Uiso 0.437(8) 1 calc R U P B 2
C10D C 0.4874(18) 0.967(2) 0.8767(9) 0.115(10) Uiso 0.437(8) 1 d DG U P B 2
H10D H 0.5364 0.9139 0.8835 0.138 Uiso 0.437(8) 1 calc R U P B 2
C11D C 0.424(2) 0.959(2) 0.9379(9) 0.115(10) Uiso 0.437(8) 1 d DG U P B 2
H11G H 0.3719 1.0082 0.9376 0.138 Uiso 0.437(8) 1 calc R U P B 2
H11H H 0.4328 0.9051 0.9801 0.138 Uiso 0.437(8) 1 calc R U P B 2
N2D N 0.5371(16) 0.943(2) 0.2714(14) 0.090(10) Uani 0.437(8) 1 d DG U P B 2
C12D C 0.552(2) 0.938(3) 0.1732(16) 0.094(11) Uani 0.437(8) 1 d DG U P B 2
H12G H 0.6136 0.9799 0.1722 0.113 Uiso 0.437(8) 1 calc R U P B 2
H12H H 0.4844 0.9622 0.1236 0.113 Uiso 0.437(8) 1 calc R U P B 2
C13D C 0.574(2) 0.835(3) 0.1490(17) 0.098(13) Uani 0.437(8) 1 d DG U P B 2
H13D H 0.5295 0.7838 0.1604 0.117 Uiso 0.437(8) 1 calc R U P B 2
C14D C 0.643(2) 0.815(3) 0.117(2) 0.11(2) Uiso 0.437(8) 1 d DG U P B 2
H14G H 0.6884 0.8653 0.1050 0.138 Uiso 0.437(8) 1 calc R U P B 2
H14H H 0.6552 0.7499 0.1025 0.138 Uiso 0.437(8) 1 calc R U 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
C1A O1A 1.12(4) . ?
C1A N1A 1.33(5) . ?
C1A C2A 1.56(5) . ?
C2A C3A 1.28(5) . ?
C2A S1A 1.72(4) . ?
C3A C4A 1.51(5) . ?
C3A S2A 1.76(4) . ?
C4A O2A 1.18(4) . ?
C4A N1A 1.39(5) . ?
C5A O3A 1.26(4) . ?
C5A N2A 1.26(4) . ?
C5A C6A 1.53(5) . ?
C6A C7A 1.30(4) . ?
C6A S1A 1.71(3) . ?
C7A C8A 1.45(5) . ?
C7A S2A 1.76(3) . ?
C8A O4A 1.26(4) . ?
C8A N2A 1.42(4) . ?
C12A N2A 1.44(4) . ?
C12A C13A 1.59(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.20(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.47(5) . ?
C9A C10A 1.59(4) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.18(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.36(4) . ?
C15A C28A 1.42(4) . ?
C15A Br1A 1.89(3) . ?
C16A C21A 1.44(4) . ?
C16A C17A 1.45(4) . ?
C17A C18A 1.44(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.36(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.44(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.45(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.35(4) . ?
C22A C23A 1.39(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.39(4) . ?
C23A C28A 1.44(4) . ?
C24A C25A 1.42(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.29(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.47(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.38(4) . ?
C27A H27A 0.9500 . ?
C1B O1B 1.2252 . ?
C1B N1B 1.3210 . ?
C1B C2B 1.5379 . ?
C2B C22B 1.4925 . ?
C2B C3B 1.6296 . ?
C2B S1B 1.8949 . ?
C3B C15B 1.4878 . ?
C3B C4B 1.5935 . ?
C3B S2B 1.8702 . ?
C4B O2B 1.1741 . ?
C4B N1B 1.3599 . ?
C5B O3B 1.2363 . ?
C5B N2B 1.3527 . ?
C5B C6B 1.5116 . ?
C6B C7B 1.3040 . ?
C6B S1B 1.7474 . ?
C7B C8B 1.4846 . ?
C7B S2B 1.7415 . ?
C8B O4B 1.1775 . ?
C8B N2B 1.3618 . ?
C15B C16B 1.5180 . ?
C15B C28B 1.5444 . ?
C15B Br1B 1.9518 . ?
C16B C17B 1.3710 . ?
C16B C21B 1.3869 . ?
C17B C18B 1.3834 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.4285 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3961 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.4003 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.5177 . ?
C22B C23B 1.5457 . ?
C22B H22B 1.0000 . ?
C23B C24B 1.3982 . ?
C23B C28B 1.4510 . ?
C24B C25B 1.3628 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.5069 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3288 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.4053 . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4599 . ?
C9B C10B 1.4329 . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.3896 . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N2B C12B 1.5008 . ?
C12B C13B 1.5180 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.1663 . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C1C O1C 1.29(4) . ?
C1C C2C 1.39(5) . ?
C1C N1C 1.43(4) . ?
C2C C3C 1.38(4) . ?
C2C S5C 1.74(3) . ?
C3C C4C 1.49(5) . ?
C3C S6C 1.67(4) . ?
C4C O2C 1.25(4) . ?
C4C N1C 1.40(5) . ?
C5C O3C 1.19(4) . ?
C5C N2C 1.43(4) . ?
C5C C6C 1.49(5) . ?
C6C C7C 1.39(4) . ?
C6C S5C 1.70(4) . ?
C7C C8C 1.51(5) . ?
C7C S6C 1.76(3) . ?
C8C O4C 1.22(4) . ?
C8C N2C 1.34(4) . ?
C12C C13C 1.42(5) . ?
C12C N2C 1.46(4) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.34(5) . ?
C13C H13C 0.9500 . ?
C14C H14E 0.9500 . ?
C14C H14F 0.9500 . ?
N1C C9C 1.48(4) . ?
C9C C10C 1.5180(16) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.1664(16) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C15C C28C 1.41(5) . ?
C15C C16C 1.48(5) . ?
C15C Br1C 1.90(3) . ?
C16C C17C 1.36(5) . ?
C16C C21C 1.45(4) . ?
C17C C18C 1.28(5) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.40(5) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.33(5) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.34(5) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.41(5) . ?
C22C C23C 1.36(5) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.38(5) . ?
C23C C28C 1.44(5) . ?
C24C C25C 1.37(5) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.48(5) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.30(5) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.40(5) . ?
C27C H27C 0.9500 . ?
C1D O1D 1.2247 . ?
C1D N1D 1.3221 . ?
C1D C2D 1.5356 . ?
C2D C22D 1.4916 . ?
C2D C3D 1.6281 . ?
C2D S5D 1.8947 . ?
C3D C15D 1.4890 . ?
C3D C4D 1.5916 . ?
C3D S6D 1.8708 . ?
C4D O2D 1.1743 . ?
C4D N1D 1.3613 . ?
C5D O3D 1.2361 . ?
C5D N2D 1.3528 . ?
C5D C6D 1.5107 . ?
C6D C7D 1.3038 . ?
C6D S5D 1.7472 . ?
C7D C8D 1.4832 . ?
C7D S6D 1.7407 . ?
C8D O4D 1.1778 . ?
C8D N2D 1.3616 . ?
C15D C16D 1.5141 . ?
C15D C28D 1.5455 . ?
C15D Br1D 1.9513 . ?
C16D C17D 1.3717 . ?
C16D C21D 1.3878 . ?
C17D C18D 1.3846 . ?
C17D H17D 0.9500 . ?
C18D C19D 1.4279 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.3957 . ?
C19D H19D 0.9500 . ?
C20D C21D 1.3985 . ?
C20D H20D 0.9500 . ?
C21D C22D 1.5163 . ?
C22D C23D 1.5466 . ?
C22D H22D 1.0000 . ?
C23D C24D 1.3987 . ?
C23D C28D 1.4521 . ?
C24D C25D 1.3635 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.5079 . ?
C25D H25D 0.9500 . ?
C26D C27D 1.3276 . ?
C26D H26D 0.9500 . ?
C27D C28D 1.4073 . ?
C27D H27D 0.9500 . ?
N1D C9D 1.4587 . ?
C9D C10D 1.4353 . ?
C9D H9G 0.9900 . ?
C9D H9H 0.9900 . ?
C10D C11D 1.3893 . ?
C10D H10D 0.9500 . ?
C11D H11G 0.9500 . ?
C11D H11H 0.9500 . ?
N2D C12D 1.4992 . ?
C12D C13D 1.5178 . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.1647 . ?
C13D H13D 0.9500 . ?
C14D H14G 0.9500 . ?
C14D H14H 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 132(4) . . ?
O1A C1A C2A 122(4) . . ?
N1A C1A C2A 106(3) . . ?
C3A C2A C1A 105(3) . . ?
C3A C2A S1A 134(3) . . ?
C1A C2A S1A 120(3) . . ?
C2A C3A C4A 113(3) . . ?
C2A C3A S2A 131(3) . . ?
C4A C3A S2A 116(3) . . ?
O2A C4A N1A 127(4) . . ?
O2A C4A C3A 129(4) . . ?
N1A C4A C3A 103(3) . . ?
O3A C5A N2A 126(3) . . ?
O3A C5A C6A 125(3) . . ?
N2A C5A C6A 109(3) . . ?
C7A C6A C5A 105(3) . . ?
C7A C6A S1A 135(3) . . ?
C5A C6A S1A 120(2) . . ?
C6A C7A C8A 111(3) . . ?
C6A C7A S2A 130(3) . . ?
C8A C7A S2A 119(2) . . ?
O4A C8A N2A 125(3) . . ?
O4A C8A C7A 130(3) . . ?
N2A C8A C7A 105(3) . . ?
N2A C12A C13A 113(3) . . ?
N2A C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
N2A C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 127(4) . . ?
C14A C13A H13A 116.7 . . ?
C12A C13A H13A 116.7 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C1A N1A C4A 113(3) . . ?
C1A N1A C9A 127(3) . . ?
C4A N1A C9A 120(3) . . ?
C5A N2A C8A 110(3) . . ?
C5A N2A C12A 126(3) . . ?
C8A N2A C12A 123(3) . . ?
C6A S1A C2A 93.9(16) . . ?
C7A S2A C3A 95.0(16) . . ?
N1A C9A C10A 110(3) . . ?
N1A C9A H9A 109.7 . . ?
C10A C9A H9A 109.7 . . ?
N1A C9A H9B 109.7 . . ?
C10A C9A H9B 109.7 . . ?
H9A C9A H9B 108.2 . . ?
C11A C10A C9A 131(4) . . ?
C11A C10A H10A 114.6 . . ?
C9A C10A H10A 114.6 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 122(2) . . ?
C16A C15A Br1A 119(2) . . ?
C28A C15A Br1A 118(2) . . ?
C15A C16A C21A 118(3) . . ?
C15A C16A C17A 123(3) . . ?
C21A C16A C17A 118(3) . . ?
C18A C17A C16A 120(3) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C19A C18A C17A 119(3) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 124(3) . . ?
C18A C19A H19A 117.8 . . ?
C20A C19A H19A 117.8 . . ?
C19A C20A C21A 117(3) . . ?
C19A C20A H20A 121.7 . . ?
C21A C20A H20A 121.7 . . ?
C22A C21A C16A 119(3) . . ?
C22A C21A C20A 119(3) . . ?
C16A C21A C20A 121(3) . . ?
C21A C22A C23A 125(3) . . ?
C21A C22A H22A 117.7 . . ?
C23A C22A H22A 117.7 . . ?
C22A C23A C24A 120(3) . . ?
C22A C23A C28A 117(3) . . ?
C24A C23A C28A 122(3) . . ?
C23A C24A C25A 115(3) . . ?
C23A C24A H24A 122.4 . . ?
C25A C24A H24A 122.4 . . ?
C26A C25A C24A 125(3) . . ?
C26A C25A H25A 117.6 . . ?
C24A C25A H25A 117.6 . . ?
C25A C26A C27A 121(3) . . ?
C25A C26A H26A 119.7 . . ?
C27A C26A H26A 119.7 . . ?
C28A C27A C26A 118(3) . . ?
C28A C27A H27A 121.2 . . ?
C26A C27A H27A 121.2 . . ?
C27A C28A C15A 122(3) . . ?
C27A C28A C23A 119(3) . . ?
C15A C28A C23A 118(3) . . ?
O1B C1B N1B 134.3 . . ?
O1B C1B C2B 115.4 . . ?
N1B C1B C2B 109.6 . . ?
C22B C2B C1B 108.6 . . ?
C22B C2B C3B 108.4 . . ?
C1B C2B C3B 102.2 . . ?
C22B C2B S1B 110.5 . . ?
C1B C2B S1B 106.4 . . ?
C3B C2B S1B 120.0 . . ?
C15B C3B C4B 113.4 . . ?
C15B C3B C2B 109.3 . . ?
C4B C3B C2B 102.4 . . ?
C15B C3B S2B 110.0 . . ?
C4B C3B S2B 104.4 . . ?
C2B C3B S2B 117.2 . . ?
O2B C4B N1B 132.2 . . ?
O2B C4B C3B 121.8 . . ?
N1B C4B C3B 105.7 . . ?
O3B C5B N2B 127.1 . . ?
O3B C5B C6B 128.3 . . ?
N2B C5B C6B 104.6 . . ?
C7B C6B C5B 108.6 . . ?
C7B C6B S1B 128.5 . . ?
C5B C6B S1B 122.7 . . ?
C6B C7B C8B 108.4 . . ?
C6B C7B S2B 126.8 . . ?
C8B C7B S2B 124.7 . . ?
O4B C8B N2B 125.7 . . ?
O4B C8B C7B 128.6 . . ?
N2B C8B C7B 105.7 . . ?
C3B C15B C16B 107.9 . . ?
C3B C15B C28B 106.2 . . ?
C16B C15B C28B 109.0 . . ?
C3B C15B Br1B 113.3 . . ?
C16B C15B Br1B 113.8 . . ?
C28B C15B Br1B 106.4 . . ?
C17B C16B C21B 119.7 . . ?
C17B C16B C15B 127.4 . . ?
C21B C16B C15B 112.5 . . ?
C16B C17B C18B 118.1 . . ?
C16B C17B H17B 120.9 . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B C19B 124.1 . . ?
C17B C18B H18B 118.0 . . ?
C19B C18B H18B 118.0 . . ?
C20B C19B C18B 115.5 . . ?
C20B C19B H19B 122.3 . . ?
C18B C19B H19B 122.3 . . ?
C19B C20B C21B 119.9 . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C16B C21B C20B 122.2 . . ?
C16B C21B C22B 114.4 . . ?
C20B C21B C22B 122.8 . . ?
C2B C22B C21B 106.5 . . ?
C2B C22B C23B 107.1 . . ?
C21B C22B C23B 108.2 . . ?
C2B C22B H22B 111.6 . . ?
C21B C22B H22B 111.6 . . ?
C23B C22B H22B 111.6 . . ?
C24B C23B C28B 119.2 . . ?
C24B C23B C22B 128.5 . . ?
C28B C23B C22B 112.2 . . ?
C25B C24B C23B 127.3 . . ?
C25B C24B H24B 116.4 . . ?
C23B C24B H24B 116.4 . . ?
C24B C25B C26B 110.3 . . ?
C24B C25B H25B 124.8 . . ?
C26B C25B H25B 124.8 . . ?
C27B C26B C25B 124.7 . . ?
C27B C26B H26B 117.6 . . ?
C25B C26B H26B 117.6 . . ?
C26B C27B C28B 122.0 . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B H27B 119.0 . . ?
C27B C28B C23B 115.7 . . ?
C27B C28B C15B 133.1 . . ?
C23B C28B C15B 111.2 . . ?
C6B S1B C2B 99.7 . . ?
C7B S2B C3B 102.5 . . ?
C1B N1B C4B 119.0 . . ?
C1B N1B C9B 114.3 . . ?
C4B N1B C9B 126.0 . . ?
C10B C9B N1B 102.2 . . ?
C10B C9B H9C 111.3 . . ?
N1B C9B H9C 111.3 . . ?
C10B C9B H9D 111.3 . . ?
N1B C9B H9D 111.3 . . ?
H9C C9B H9D 109.2 . . ?
C11B C10B C9B 134.4 . . ?
C11B C10B H10B 112.8 . . ?
C9B C10B H10B 112.8 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
C5B N2B C8B 112.6 . . ?
C5B N2B C12B 123.2 . . ?
C8B N2B C12B 123.7 . . ?
N2B C12B C13B 110.3 . . ?
N2B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
N2B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C14B C13B C12B 121.7 . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
O1C C1C C2C 132(3) . . ?
O1C C1C N1C 119(3) . . ?
C2C C1C N1C 109(3) . . ?
C3C C2C C1C 110(3) . . ?
C3C C2C S5C 130(3) . . ?
C1C C2C S5C 120(2) . . ?
C2C C3C C4C 106(3) . . ?
C2C C3C S6C 134(3) . . ?
C4C C3C S6C 119(2) . . ?
O2C C4C N1C 122(3) . . ?
O2C C4C C3C 130(3) . . ?
N1C C4C C3C 108(3) . . ?
O3C C5C N2C 129(3) . . ?
O3C C5C C6C 125(3) . . ?
N2C C5C C6C 106(3) . . ?
C7C C6C C5C 108(3) . . ?
C7C C6C S5C 130(3) . . ?
C5C C6C S5C 122(2) . . ?
C6C C7C C8C 107(3) . . ?
C6C C7C S6C 131(3) . . ?
C8C C7C S6C 122(2) . . ?
O4C C8C N2C 128(3) . . ?
O4C C8C C7C 124(3) . . ?
N2C C8C C7C 108(3) . . ?
C13C C12C N2C 111(3) . . ?
C13C C12C H12E 109.3 . . ?
N2C C12C H12E 109.3 . . ?
C13C C12C H12F 109.3 . . ?
N2C C12C H12F 109.3 . . ?
H12E C12C H12F 108.0 . . ?
C14C C13C C12C 124(4) . . ?
C14C C13C H13C 118.2 . . ?
C12C C13C H13C 118.2 . . ?
C13C C14C H14E 120.0 . . ?
C13C C14C H14F 120.0 . . ?
H14E C14C H14F 120.0 . . ?
C4C N1C C1C 107(3) . . ?
C4C N1C C9C 127(3) . . ?
C1C N1C C9C 127(3) . . ?
C8C N2C C5C 111(3) . . ?
C8C N2C C12C 126(3) . . ?
C5C N2C C12C 123(3) . . ?
C6C S5C C2C 98.1(16) . . ?
C3C S6C C7C 96.4(16) . . ?
N1C C9C C10C 111(3) . . ?
N1C C9C H9E 109.4 . . ?
C10C C9C H9E 109.4 . . ?
N1C C9C H9F 109.4 . . ?
C10C C9C H9F 109.4 . . ?
H9E C9C H9F 108.0 . . ?
C11C C10C C9C 121.7(3) . . ?
C11C C10C H10C 119.2 . . ?
C9C C10C H10C 119.2 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C28C C15C C16C 124(3) . . ?
C28C C15C Br1C 120(3) . . ?
C16C C15C Br1C 115(2) . . ?
C17C C16C C21C 119(3) . . ?
C17C C16C C15C 126(3) . . ?
C21C C16C C15C 114(3) . . ?
C18C C17C C16C 123(3) . . ?
C18C C17C H17C 118.6 . . ?
C16C C17C H17C 118.6 . . ?
C17C C18C C19C 121(3) . . ?
C17C C18C H18C 119.7 . . ?
C19C C18C H18C 119.7 . . ?
C20C C19C C18C 117(3) . . ?
C20C C19C H19C 121.3 . . ?
C18C C19C H19C 121.3 . . ?
C19C C20C C21C 125(3) . . ?
C19C C20C H20C 117.3 . . ?
C21C C20C H20C 117.3 . . ?
C20C C21C C22C 125(3) . . ?
C20C C21C C16C 114(3) . . ?
C22C C21C C16C 121(3) . . ?
C23C C22C C21C 122(3) . . ?
C23C C22C H22C 118.9 . . ?
C21C C22C H22C 118.9 . . ?
C22C C23C C24C 121(3) . . ?
C22C C23C C28C 121(3) . . ?
C24C C23C C28C 117(3) . . ?
C25C C24C C23C 123(3) . . ?
C25C C24C H24C 118.4 . . ?
C23C C24C H24C 118.4 . . ?
C24C C25C C26C 118(3) . . ?
C24C C25C H25C 121.2 . . ?
C26C C25C H25C 121.2 . . ?
C27C C26C C25C 120(4) . . ?
C27C C26C H26C 120.2 . . ?
C25C C26C H26C 120.2 . . ?
C26C C27C C28C 123(4) . . ?
C26C C27C H27C 118.5 . . ?
C28C C27C H27C 118.5 . . ?
C27C C28C C15C 124(3) . . ?
C27C C28C C23C 119(3) . . ?
C15C C28C C23C 117(3) . . ?
O1D C1D N1D 134.1 . . ?
O1D C1D C2D 115.8 . . ?
N1D C1D C2D 109.7 . . ?
C22D C2D C1D 109.1 . . ?
C22D C2D C3D 108.2 . . ?
C1D C2D C3D 102.1 . . ?
C22D C2D S5D 110.3 . . ?
C1D C2D S5D 107.0 . . ?
C3D C2D S5D 119.5 . . ?
C15D C3D C4D 113.6 . . ?
C15D C3D C2D 109.4 . . ?
C4D C3D C2D 102.5 . . ?
C15D C3D S6D 109.0 . . ?
C4D C3D S6D 104.7 . . ?
C2D C3D S6D 117.6 . . ?
O2D C4D N1D 132.7 . . ?
O2D C4D C3D 121.2 . . ?
N1D C4D C3D 105.8 . . ?
O3D C5D N2D 127.4 . . ?
O3D C5D C6D 127.9 . . ?
N2D C5D C6D 104.4 . . ?
C7D C6D C5D 108.6 . . ?
C7D C6D S5D 128.4 . . ?
C5D C6D S5D 122.7 . . ?
C6D C7D C8D 108.5 . . ?
C6D C7D S6D 126.7 . . ?
C8D C7D S6D 124.7 . . ?
O4D C8D N2D 125.9 . . ?
O4D C8D C7D 128.5 . . ?
N2D C8D C7D 105.6 . . ?
C3D C15D C16D 108.5 . . ?
C3D C15D C28D 105.7 . . ?
C16D C15D C28D 109.1 . . ?
C3D C15D Br1D 112.1 . . ?
C16D C15D Br1D 114.6 . . ?
C28D C15D Br1D 106.4 . . ?
C17D C16D C21D 119.4 . . ?
C17D C16D C15D 127.8 . . ?
C21D C16D C15D 112.3 . . ?
C16D C17D C18D 118.3 . . ?
C16D C17D H17D 120.9 . . ?
C18D C17D H17D 120.9 . . ?
C17D C18D C19D 124.3 . . ?
C17D C18D H18D 117.8 . . ?
C19D C18D H18D 117.8 . . ?
C20D C19D C18D 115.4 . . ?
C20D C19D H19D 122.3 . . ?
C18D C19D H19D 122.3 . . ?
C19D C20D C21D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C16D C21D C20D 122.4 . . ?
C16D C21D C22D 114.4 . . ?
C20D C21D C22D 122.7 . . ?
C2D C22D C21D 106.8 . . ?
C2D C22D C23D 107.1 . . ?
C21D C22D C23D 108.1 . . ?
C2D C22D H22D 111.5 . . ?
C21D C22D H22D 111.6 . . ?
C23D C22D H22D 111.6 . . ?
C24D C23D C28D 119.4 . . ?
C24D C23D C22D 128.2 . . ?
C28D C23D C22D 112.2 . . ?
C25D C24D C23D 127.1 . . ?
C25D C24D H24D 116.4 . . ?
C23D C24D H24D 116.4 . . ?
C24D C25D C26D 109.9 . . ?
C24D C25D H25D 125.0 . . ?
C26D C25D H25D 125.0 . . ?
C27D C26D C25D 124.5 . . ?
C27D C26D H26D 117.7 . . ?
C25D C26D H26D 117.7 . . ?
C26D C27D C28D 121.7 . . ?
C26D C27D H27D 119.1 . . ?
C28D C27D H27D 119.1 . . ?
C27D C28D C23D 115.7 . . ?
C27D C28D C15D 132.9 . . ?
C23D C28D C15D 111.0 . . ?
C6D S5D C2D 99.5 . . ?
C7D S6D C3D 102.3 . . ?
C1D N1D C4D 118.8 . . ?
C1D N1D C9D 114.1 . . ?
C4D N1D C9D 125.8 . . ?
C10D C9D N1D 102.4 . . ?
C10D C9D H9G 111.3 . . ?
N1D C9D H9G 111.3 . . ?
C10D C9D H9H 111.3 . . ?
N1D C9D H9H 111.3 . . ?
H9G C9D H9H 109.2 . . ?
C11D C10D C9D 135.2 . . ?
C11D C10D H10D 112.4 . . ?
C9D C10D H10D 112.4 . . ?
C10D C11D H11G 120.0 . . ?
C10D C11D H11H 120.0 . . ?
H11G C11D H11H 120.0 . . ?
C5D N2D C8D 112.6 . . ?
C5D N2D C12D 123.4 . . ?
C8D N2D C12D 123.9 . . ?
N2D C12D C13D 110.6 . . ?
N2D C12D H12G 109.5 . . ?
C13D C12D H12G 109.5 . . ?
N2D C12D H12H 109.5 . . ?
C13D C12D H12H 109.5 . . ?
H12G C12D H12H 108.1 . . ?
C14D C13D C12D 122.1 . . ?
C14D C13D H13D 118.9 . . ?
C12D C13D H13D 118.9 . . ?
C13D C14D H14G 120.0 . . ?
C13D C14D H14H 120.0 . . ?
H14G C14D H14H 120.0 . . ?

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 -177(4) . . . . ?
N1A C1A C2A C3A 2(4) . . . . ?
O1A C1A C2A S1A 5(6) . . . . ?
N1A C1A C2A S1A -175(3) . . . . ?
C1A C2A C3A C4A 1(4) . . . . ?
S1A C2A C3A C4A 178(3) . . . . ?
C1A C2A C3A S2A -179(3) . . . . ?
S1A C2A C3A S2A -2(7) . . . . ?
C2A C3A C4A O2A -173(4) . . . . ?
S2A C3A C4A O2A 8(6) . . . . ?
C2A C3A C4A N1A -4(4) . . . . ?
S2A C3A C4A N1A 176(3) . . . . ?
O3A C5A C6A C7A -178(3) . . . . ?
N2A C5A C6A C7A 0(4) . . . . ?
O3A C5A C6A S1A 0(5) . . . . ?
N2A C5A C6A S1A 178(2) . . . . ?
C5A C6A C7A C8A 1(3) . . . . ?
S1A C6A C7A C8A -177(3) . . . . ?
C5A C6A C7A S2A 177(2) . . . . ?
S1A C6A C7A S2A 0(5) . . . . ?
C6A C7A C8A O4A -175(4) . . . . ?
S2A C7A C8A O4A 8(5) . . . . ?
C6A C7A C8A N2A -2(4) . . . . ?
S2A C7A C8A N2A -178(2) . . . . ?
N2A C12A C13A C14A 127(4) . . . . ?
O1A C1A N1A C4A 174(5) . . . . ?
C2A C1A N1A C4A -5(4) . . . . ?
O1A C1A N1A C9A -1(7) . . . . ?
C2A C1A N1A C9A 180(3) . . . . ?
O2A C4A N1A C1A 175(4) . . . . ?
C3A C4A N1A C1A 6(4) . . . . ?
O2A C4A N1A C9A -10(6) . . . . ?
C3A C4A N1A C9A -179(3) . . . . ?
O3A C5A N2A C8A 177(3) . . . . ?
C6A C5A N2A C8A -1(4) . . . . ?
O3A C5A N2A C12A -1(6) . . . . ?
C6A C5A N2A C12A -180(3) . . . . ?
O4A C8A N2A C5A 176(4) . . . . ?
C7A C8A N2A C5A 2(4) . . . . ?
O4A C8A N2A C12A -5(5) . . . . ?
C7A C8A N2A C12A -180(3) . . . . ?
C13A C12A N2A C5A -83(4) . . . . ?
C13A C12A N2A C8A 98(4) . . . . ?
C7A C6A S1A C2A -6(4) . . . . ?
C5A C6A S1A C2A 177(3) . . . . ?
C3A C2A S1A C6A 7(4) . . . . ?
C1A C2A S1A C6A -176(3) . . . . ?
C6A C7A S2A C3A 6(3) . . . . ?
C8A C7A S2A C3A -178(3) . . . . ?
C2A C3A S2A C7A -5(4) . . . . ?
C4A C3A S2A C7A 175(3) . . . . ?
C1A N1A C9A C10A -82(5) . . . . ?
C4A N1A C9A C10A 103(4) . . . . ?
N1A C9A C10A C11A 104(5) . . . . ?
C28A C15A C16A C21A -5(5) . . . . ?
Br1A C15A C16A C21A 180(3) . . . . ?
C28A C15A C16A C17A 175(3) . . . . ?
Br1A C15A C16A C17A 0(5) . . . . ?
C15A C16A C17A C18A 180(3) . . . . ?
C21A C16A C17A C18A 0(5) . . . . ?
C16A C17A C18A C19A 3(5) . . . . ?
C17A C18A C19A C20A -3(5) . . . . ?
C18A C19A C20A C21A -2(5) . . . . ?
C15A C16A C21A C22A 4(5) . . . . ?
C17A C16A C21A C22A -176(3) . . . . ?
C15A C16A C21A C20A 176(3) . . . . ?
C17A C16A C21A C20A -4(5) . . . . ?
C19A C20A C21A C22A 177(3) . . . . ?
C19A C20A C21A C16A 5(5) . . . . ?
C16A C21A C22A C23A -3(6) . . . . ?
C20A C21A C22A C23A -175(3) . . . . ?
C21A C22A C23A C24A 178(4) . . . . ?
C21A C22A C23A C28A 3(6) . . . . ?
C22A C23A C24A C25A -174(3) . . . . ?
C28A C23A C24A C25A 1(5) . . . . ?
C23A C24A C25A C26A -7(6) . . . . ?
C24A C25A C26A C27A 8(6) . . . . ?
C25A C26A C27A C28A -4(6) . . . . ?
C26A C27A C28A C15A 180(3) . . . . ?
C26A C27A C28A C23A -1(5) . . . . ?
C16A C15A C28A C27A -176(4) . . . . ?
Br1A C15A C28A C27A 0(5) . . . . ?
C16A C15A C28A C23A 5(5) . . . . ?
Br1A C15A C28A C23A -180(2) . . . . ?
C22A C23A C28A C27A 177(4) . . . . ?
C24A C23A C28A C27A 2(5) . . . . ?
C22A C23A C28A C15A -4(5) . . . . ?
C24A C23A C28A C15A -178(4) . . . . ?
O1B C1B C2B C22B -66.3 . . . . ?
N1B C1B C2B C22B 121.7 . . . . ?
O1B C1B C2B C3B 179.3 . . . . ?
N1B C1B C2B C3B 7.4 . . . . ?
O1B C1B C2B S1B 52.6 . . . . ?
N1B C1B C2B S1B -119.3 . . . . ?
C22B C2B C3B C15B -3.8 . . . . ?
C1B C2B C3B C15B 110.8 . . . . ?
S1B C2B C3B C15B -131.9 . . . . ?
C22B C2B C3B C4B -124.3 . . . . ?
C1B C2B C3B C4B -9.8 . . . . ?
S1B C2B C3B C4B 107.6 . . . . ?
C22B C2B C3B S2B 122.2 . . . . ?
C1B C2B C3B S2B -123.3 . . . . ?
S1B C2B C3B S2B -5.9 . . . . ?
C15B C3B C4B O2B 66.1 . . . . ?
C2B C3B C4B O2B -176.2 . . . . ?
S2B C3B C4B O2B -53.6 . . . . ?
C15B C3B C4B N1B -108.2 . . . . ?
C2B C3B C4B N1B 9.5 . . . . ?
S2B C3B C4B N1B 132.1 . . . . ?
O3B C5B C6B C7B 178 . . . . ?
N2B C5B C6B C7B -1.0 . . . . ?
O3B C5B C6B S1B 3 . . . . ?
N2B C5B C6B S1B -176.0 . . . . ?
C5B C6B C7B C8B 2.8 . . . . ?
S1B C6B C7B C8B 177.4 . . . . ?
C5B C6B C7B S2B -179.3 . . . . ?
S1B C6B C7B S2B -4.7 . . . . ?
C6B C7B C8B O4B 178.7 . . . . ?
S2B C7B C8B O4B 0.8 . . . . ?
C6B C7B C8B N2B -3.6 . . . . ?
S2B C7B C8B N2B 178.4 . . . . ?
C4B C3B C15B C16B 58.8 . . . . ?
C2B C3B C15B C16B -54.8 . . . . ?
S2B C3B C15B C16B 175.2 . . . . ?
C4B C3B C15B C28B 175.5 . . . . ?
C2B C3B C15B C28B 62.0 . . . . ?
S2B C3B C15B C28B -68.1 . . . . ?
C4B C3B C15B Br1B -68.1 . . . . ?
C2B C3B C15B Br1B 178.4 . . . . ?
S2B C3B C15B Br1B 48.4 . . . . ?
C3B C15B C16B C17B -112.9 . . . . ?
C28B C15B C16B C17B 132.2 . . . . ?
Br1B C15B C16B C17B 13.6 . . . . ?
C3B C15B C16B C21B 60.4 . . . . ?
C28B C15B C16B C21B -54.6 . . . . ?
Br1B C15B C16B C21B -173.1 . . . . ?
C21B C16B C17B C18B 2.7 . . . . ?
C15B C16B C17B C18B 175.6 . . . . ?
C16B C17B C18B C19B -8.0 . . . . ?
C17B C18B C19B C20B 8.7 . . . . ?
C18B C19B C20B C21B -4.3 . . . . ?
C17B C16B C21B C20B 1.3 . . . . ?
C15B C16B C21B C20B -172.6 . . . . ?
C17B C16B C21B C22B 172.0 . . . . ?
C15B C16B C21B C22B -1.8 . . . . ?
C19B C20B C21B C16B -0.3 . . . . ?
C19B C20B C21B C22B -170.3 . . . . ?
C1B C2B C22B C21B -51.3 . . . . ?
C3B C2B C22B C21B 59.0 . . . . ?
S1B C2B C22B C21B -167.6 . . . . ?
C1B C2B C22B C23B -166.8 . . . . ?
C3B C2B C22B C23B -56.6 . . . . ?
S1B C2B C22B C23B 76.8 . . . . ?
C16B C21B C22B C2B -59.1 . . . . ?
C20B C21B C22B C2B 111.6 . . . . ?
C16B C21B C22B C23B 55.8 . . . . ?
C20B C21B C22B C23B -133.5 . . . . ?
C2B C22B C23B C24B -114.8 . . . . ?
C21B C22B C23B C24B 130.8 . . . . ?
C2B C22B C23B C28B 62.1 . . . . ?
C21B C22B C23B C28B -52.4 . . . . ?
C28B C23B C24B C25B -4.1 . . . . ?
C22B C23B C24B C25B 172.5 . . . . ?
C23B C24B C25B C26B 5.3 . . . . ?
C24B C25B C26B C27B 1.0 . . . . ?
C25B C26B C27B C28B -8.4 . . . . ?
C26B C27B C28B C23B 9.2 . . . . ?
C26B C27B C28B C15B -168.9 . . . . ?
C24B C23B C28B C27B -3.4 . . . . ?
C22B C23B C28B C27B 179.5 . . . . ?
C24B C23B C28B C15B 175.2 . . . . ?
C22B C23B C28B C15B -2.0 . . . . ?
C3B C15B C28B C27B 118.1 . . . . ?
C16B C15B C28B C27B -125.9 . . . . ?
Br1B C15B C28B C27B -2.9 . . . . ?
C3B C15B C28B C23B -60.1 . . . . ?
C16B C15B C28B C23B 55.9 . . . . ?
Br1B C15B C28B C23B 178.9 . . . . ?
C7B C6B S1B C2B -36.9 . . . . ?
C5B C6B S1B C2B 137.0 . . . . ?
C22B C2B S1B C6B -88.8 . . . . ?
C1B C2B S1B C6B 153.5 . . . . ?
C3B C2B S1B C6B 38.4 . . . . ?
C6B C7B S2B C3B 42.2 . . . . ?
C8B C7B S2B C3B -140.2 . . . . ?
C15B C3B S2B C7B 93.7 . . . . ?
C4B C3B S2B C7B -144.3 . . . . ?
C2B C3B S2B C7B -32.0 . . . . ?
O1B C1B N1B C4B -171.1 . . . . ?
C2B C1B N1B C4B -1.3 . . . . ?
O1B C1B N1B C9B -0.1 . . . . ?
C2B C1B N1B C9B 169.8 . . . . ?
O2B C4B N1B C1B -179.2 . . . . ?
C3B C4B N1B C1B -5.7 . . . . ?
O2B C4B N1B C9B 11.0 . . . . ?
C3B C4B N1B C9B -175.6 . . . . ?
C1B N1B C9B C10B 98.3 . . . . ?
C4B N1B C9B C10B -91.4 . . . . ?
N1B C9B C10B C11B 117.3 . . . . ?
O3B C5B N2B C8B -179.4 . . . . ?
C6B C5B N2B C8B -1.4 . . . . ?
O3B C5B N2B C12B 8.6 . . . . ?
C6B C5B N2B C12B -173.5 . . . . ?
O4B C8B N2B C5B -179.2 . . . . ?
C7B C8B N2B C5B 3.0 . . . . ?
O4B C8B N2B C12B -7.2 . . . . ?
C7B C8B N2B C12B 175.0 . . . . ?
C5B N2B C12B C13B -79.9 . . . . ?
C8B N2B C12B C13B 108.9 . . . . ?
N2B C12B C13B C14B 106.6 . . . . ?
O1C C1C C2C C3C -178(4) . . . . ?
N1C C1C C2C C3C -3(4) . . . . ?
O1C C1C C2C S5C -1(5) . . . . ?
N1C C1C C2C S5C 175(2) . . . . ?
C1C C2C C3C C4C 6(4) . . . . ?
S5C C2C C3C C4C -171(3) . . . . ?
C1C C2C C3C S6C 172(3) . . . . ?
S5C C2C C3C S6C -5(5) . . . . ?
C2C C3C C4C O2C -179(4) . . . . ?
S6C C3C C4C O2C 13(6) . . . . ?
C2C C3C C4C N1C -8(4) . . . . ?
S6C C3C C4C N1C -176(3) . . . . ?
O3C C5C C6C C7C 179(3) . . . . ?
N2C C5C C6C C7C -4(4) . . . . ?
O3C C5C C6C S5C 5(5) . . . . ?
N2C C5C C6C S5C -179(3) . . . . ?
C5C C6C C7C C8C 6(4) . . . . ?
S5C C6C C7C C8C 179(3) . . . . ?
C5C C6C C7C S6C 178(3) . . . . ?
S5C C6C C7C S6C -8(5) . . . . ?
C6C C7C C8C O4C -177(4) . . . . ?
S6C C7C C8C O4C 10(5) . . . . ?
C6C C7C C8C N2C -5(4) . . . . ?
S6C C7C C8C N2C -179(2) . . . . ?
N2C C12C C13C C14C -126(4) . . . . ?
O2C C4C N1C C1C 178(3) . . . . ?
C3C C4C N1C C1C 6(4) . . . . ?
O2C C4C N1C C9C -5(5) . . . . ?
C3C C4C N1C C9C -177(3) . . . . ?
O1C C1C N1C C4C 174(3) . . . . ?
C2C C1C N1C C4C -3(4) . . . . ?
O1C C1C N1C C9C -3(5) . . . . ?
C2C C1C N1C C9C -179(3) . . . . ?
O4C C8C N2C C5C 174(4) . . . . ?
C7C C8C N2C C5C 3(4) . . . . ?
O4C C8C N2C C12C -9(6) . . . . ?
C7C C8C N2C C12C -180(3) . . . . ?
O3C C5C N2C C8C 177(4) . . . . ?
C6C C5C N2C C8C 1(4) . . . . ?
O3C C5C N2C C12C 0(5) . . . . ?
C6C C5C N2C C12C -177(3) . . . . ?
C13C C12C N2C C8C -99(4) . . . . ?
C13C C12C N2C C5C 79(4) . . . . ?
C7C C6C S5C C2C 10(4) . . . . ?
C5C C6C S5C C2C -177(3) . . . . ?
C3C C2C S5C C6C -4(3) . . . . ?
C1C C2C S5C C6C 178(3) . . . . ?
C2C C3C S6C C7C 8(4) . . . . ?
C4C C3C S6C C7C 172(3) . . . . ?
C6C C7C S6C C3C -1(4) . . . . ?
C8C C7C S6C C3C 170(3) . . . . ?
C4C N1C C9C C10C -93(4) . . . . ?
C1C N1C C9C C10C 83(4) . . . . ?
N1C C9C C10C C11C -116(4) . . . . ?
C28C C15C C16C C17C -178(4) . . . . ?
Br1C C15C C16C C17C 9(5) . . . . ?
C28C C15C C16C C21C -10(5) . . . . ?
Br1C C15C C16C C21C 177(2) . . . . ?
C21C C16C C17C C18C 3(6) . . . . ?
C15C C16C C17C C18C 171(4) . . . . ?
C16C C17C C18C C19C -2(6) . . . . ?
C17C C18C C19C C20C 5(5) . . . . ?
C18C C19C C20C C21C -10(6) . . . . ?
C19C C20C C21C C22C -172(4) . . . . ?
C19C C20C C21C C16C 10(5) . . . . ?
C17C C16C C21C C20C -6(5) . . . . ?
C15C C16C C21C C20C -176(3) . . . . ?
C17C C16C C21C C22C 176(3) . . . . ?
C15C C16C C21C C22C 6(5) . . . . ?
C20C C21C C22C C23C -174(4) . . . . ?
C16C C21C C22C C23C 4(6) . . . . ?
C21C C22C C23C C24C 180(4) . . . . ?
C21C C22C C23C C28C -11(6) . . . . ?
C22C C23C C24C C25C 173(4) . . . . ?
C28C C23C C24C C25C 3(6) . . . . ?
C23C C24C C25C C26C -1(6) . . . . ?
C24C C25C C26C C27C 1(6) . . . . ?
C25C C26C C27C C28C -4(7) . . . . ?
C26C C27C C28C C15C -177(4) . . . . ?
C26C C27C C28C C23C 6(6) . . . . ?
C16C C15C C28C C27C -174(4) . . . . ?
Br1C C15C C28C C27C -1(6) . . . . ?
C16C C15C C28C C23C 4(6) . . . . ?
Br1C C15C C28C C23C 176(3) . . . . ?
C22C C23C C28C C27C -175(4) . . . . ?
C24C C23C C28C C27C -5(6) . . . . ?
C22C C23C C28C C15C 7(6) . . . . ?
C24C C23C C28C C15C 177(4) . . . . ?
O1D C1D C2D C22D 50.3 . . . . ?
N1D C1D C2D C22D -123.5 . . . . ?
O1D C1D C2D C3D 164.7 . . . . ?
N1D C1D C2D C3D -9.1 . . . . ?
O1D C1D C2D S5D -69.1 . . . . ?
N1D C1D C2D S5D 117.2 . . . . ?
C22D C2D C3D C15D 4.2 . . . . ?
C1D C2D C3D C15D -110.8 . . . . ?
S5D C2D C3D C15D 131.5 . . . . ?
C22D C2D C3D C4D 125.0 . . . . ?
C1D C2D C3D C4D 10.0 . . . . ?
S5D C2D C3D C4D -107.7 . . . . ?
C22D C2D C3D S6D -120.8 . . . . ?
C1D C2D C3D S6D 124.2 . . . . ?
S5D C2D C3D S6D 6.5 . . . . ?
C15D C3D C4D O2D -64.7 . . . . ?
C2D C3D C4D O2D 177.4 . . . . ?
S6D C3D C4D O2D 54.2 . . . . ?
C15D C3D C4D N1D 109.7 . . . . ?
C2D C3D C4D N1D -8.2 . . . . ?
S6D C3D C4D N1D -131.4 . . . . ?
O3D C5D C6D C7D 177.6 . . . . ?
N2D C5D C6D C7D 3.5 . . . . ?
O3D C5D C6D S5D -7.8 . . . . ?
N2D C5D C6D S5D 178.0 . . . . ?
C5D C6D C7D C8D -0.8 . . . . ?
S5D C6D C7D C8D -175.0 . . . . ?
C5D C6D C7D S6D 178.0 . . . . ?
S5D C6D C7D S6D 3.8 . . . . ?
C6D C7D C8D O4D 178.7 . . . . ?
S6D C7D C8D O4D -0.1 . . . . ?
C6D C7D C8D N2D -2.1 . . . . ?
S6D C7D C8D N2D 179.1 . . . . ?
C4D C3D C15D C16D -59.5 . . . . ?
C2D C3D C15D C16D 54.3 . . . . ?
S6D C3D C15D C16D -175.8 . . . . ?
C4D C3D C15D C28D -176.4 . . . . ?
C2D C3D C15D C28D -62.6 . . . . ?
S6D C3D C15D C28D 67.2 . . . . ?
C4D C3D C15D Br1D 68.0 . . . . ?
C2D C3D C15D Br1D -178.2 . . . . ?
S6D C3D C15D Br1D -48.3 . . . . ?
C3D C15D C16D C17D 112.3 . . . . ?
C28D C15D C16D C17D -133.0 . . . . ?
Br1D C15D C16D C17D -13.8 . . . . ?
C3D C15D C16D C21D -59.9 . . . . ?
C28D C15D C16D C21D 54.8 . . . . ?
Br1D C15D C16D C21D 174.0 . . . . ?
C21D C16D C17D C18D 2.6 . . . . ?
C15D C16D C17D C18D -169.1 . . . . ?
C16D C17D C18D C19D -4.1 . . . . ?
C17D C18D C19D C20D 1.7 . . . . ?
C18D C19D C20D C21D 2.0 . . . . ?
C17D C16D C21D C20D 1.0 . . . . ?
C15D C16D C21D C20D 174.0 . . . . ?
C17D C16D C21D C22D -171.2 . . . . ?
C15D C16D C21D C22D 1.7 . . . . ?
C19D C20D C21D C16D -3.5 . . . . ?
C19D C20D C21D C22D 168.1 . . . . ?
C1D C2D C22D C21D 51.3 . . . . ?
C3D C2D C22D C21D -59.0 . . . . ?
S5D C2D C22D C21D 168.6 . . . . ?
C1D C2D C22D C23D 166.9 . . . . ?
C3D C2D C22D C23D 56.6 . . . . ?
S5D C2D C22D C23D -75.9 . . . . ?
C16D C21D C22D C2D 59.1 . . . . ?
C20D C21D C22D C2D -113.2 . . . . ?
C16D C21D C22D C23D -55.8 . . . . ?
C20D C21D C22D C23D 131.9 . . . . ?
C2D C22D C23D C24D 112.7 . . . . ?
C21D C22D C23D C24D -132.6 . . . . ?
C2D C22D C23D C28D -62.2 . . . . ?
C21D C22D C23D C28D 52.6 . . . . ?
C28D C23D C24D C25D 1.6 . . . . ?
C22D C23D C24D C25D -172.9 . . . . ?
C23D C24D C25D C26D -7.9 . . . . ?
C24D C25D C26D C27D 14.8 . . . . ?
C25D C26D C27D C28D -15.1 . . . . ?
C26D C27D C28D C23D 6.9 . . . . ?
C26D C27D C28D C15D 178.6 . . . . ?
C24D C23D C28D C27D -0.1 . . . . ?
C22D C23D C28D C27D 175.2 . . . . ?
C24D C23D C28D C15D -173.6 . . . . ?
C22D C23D C28D C15D 1.7 . . . . ?
C3D C15D C28D C27D -111.4 . . . . ?
C16D C15D C28D C27D 132.1 . . . . ?
Br1D C15D C28D C27D 7.9 . . . . ?
C3D C15D C28D C23D 60.6 . . . . ?
C16D C15D C28D C23D -55.9 . . . . ?
Br1D C15D C28D C23D 179.9 . . . . ?
C7D C6D S5D C2D 38.2 . . . . ?
C5D C6D S5D C2D -135.2 . . . . ?
C22D C2D S5D C6D 87.0 . . . . ?
C1D C2D S5D C6D -154.4 . . . . ?
C3D C2D S5D C6D -39.3 . . . . ?
C6D C7D S6D C3D -42.0 . . . . ?
C8D C7D S6D C3D 136.7 . . . . ?
C15D C3D S6D C7D -93.3 . . . . ?
C4D C3D S6D C7D 144.9 . . . . ?
C2D C3D S6D C7D 31.9 . . . . ?
O1D C1D N1D C4D -167.8 . . . . ?
C2D C1D N1D C4D 4.4 . . . . ?
O1D C1D N1D C9D 24.4 . . . . ?
C2D C1D N1D C9D -163.4 . . . . ?
O2D C4D N1D C1D 176.4 . . . . ?
C3D C4D N1D C1D 2.9 . . . . ?
O2D C4D N1D C9D -17.4 . . . . ?
C3D C4D N1D C9D 169.1 . . . . ?
C1D N1D C9D C10D -90.3 . . . . ?
C4D N1D C9D C10D 102.9 . . . . ?
N1D C9D C10D C11D -125.9 . . . . ?
O3D C5D N2D C8D -179.1 . . . . ?
C6D C5D N2D C8D -4.9 . . . . ?
O3D C5D N2D C12D -3.5 . . . . ?
C6D C5D N2D C12D 170.7 . . . . ?
O4D C8D N2D C5D -176.3 . . . . ?
C7D C8D N2D C5D 4.5 . . . . ?
O4D C8D N2D C12D 8.2 . . . . ?
C7D C8D N2D C12D -171.1 . . . . ?
C5D N2D C12D C13D 83.2 . . . . ?
C8D N2D C12D C13D -101.7 . . . . ?
N2D C12D C13D C14D -133.9 . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.134


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_31days_reaction_p21_refine
_database_code_depnum_ccdc_archive 'CCDC 1409365'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.581(C28 H19 Br N2 O4 S2), 0.419(C14 H10 N2 O4 S2), 0.419(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.905(2)
_cell_length_b                   14.015(2)
_cell_length_c                   14.524(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.180(4)
_cell_angle_gamma                90
_cell_volume                     2481.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.09

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_T_max  0.9012
_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            96915
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.2648
_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         2.890
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8691
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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)+(0.1639P)²+37.1995P] 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_abs_structure_details 
;
 Flack x determined using 1466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.499(12)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8691
_refine_ls_number_parameters     1128
_refine_ls_number_restraints     1534
_refine_ls_R_factor_all          0.2358
_refine_ls_R_factor_gt           0.1463
_refine_ls_wR_factor_ref         0.4108
_refine_ls_wR_factor_gt          0.3412
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.970
_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 -0.082(2) 0.584(2) -0.2186(14) 0.087(10) Uani 0.436(14) 1 d G U P A 1
C2A C -0.0541(17) 0.579(2) -0.1102(14) 0.083(10) Uani 0.436(14) 1 d G U P A 1
C3A C 0.0572(16) 0.575(2) -0.0669(15) 0.083(10) Uani 0.436(14) 1 d G U P A 1
C4A C 0.1076(19) 0.574(3) -0.1458(17) 0.087(10) Uani 0.436(14) 1 d G U P A 1
C5A C -0.1243(18) 0.578(2) 0.1400(15) 0.065(7) Uani 0.436(14) 1 d G U P A 1
C6A C -0.0740(16) 0.5757(18) 0.0612(14) 0.064(7) Uani 0.436(14) 1 d G U P A 1
C7A C 0.0371(16) 0.5725(19) 0.1045(14) 0.064(7) Uani 0.436(14) 1 d G U P A 1
C8A C 0.0649(19) 0.574(2) 0.2131(14) 0.064(7) Uani 0.436(14) 1 d G U P A 1
C12A C -0.048(3) 0.578(3) 0.3258(15) 0.067(7) Uani 0.436(14) 1 d DG U P A 1
H12A H 0.0192 0.5518 0.3739 0.080 Uiso 0.436(14) 1 calc R U P A 1
H12B H -0.1105 0.5376 0.3258 0.080 Uiso 0.436(14) 1 calc R U P A 1
C13A C -0.066(3) 0.676(3) 0.3556(16) 0.068(9) Uani 0.436(14) 1 d DG U P A 1
H13A H -0.0116 0.7232 0.3595 0.082 Uiso 0.436(14) 1 calc R U P A 1
C14A C -0.152(3) 0.701(3) 0.3766(19) 0.072(12) Uani 0.436(14) 1 d DG U P A 1
H14A H -0.2076 0.6553 0.3733 0.086 Uiso 0.436(14) 1 calc R U P A 1
H14B H -0.1598 0.7647 0.3955 0.086 Uiso 0.436(14) 1 calc R U P A 1
N1A N 0.020(2) 0.579(3) -0.2343(16) 0.090(10) Uani 0.436(14) 1 d G U P A 1
N2A N -0.036(2) 0.576(2) 0.2287(14) 0.065(7) Uani 0.436(14) 1 d G U P A 1
O1A O -0.172(2) 0.593(3) -0.2811(13) 0.092(14) Uani 0.436(14) 1 d G U P A 1
O2A O 0.205(2) 0.568(3) -0.135(2) 0.089(14) Uani 0.436(14) 1 d G U P A 1
O3A O -0.2225(19) 0.582(3) 0.1286(18) 0.070(11) Uani 0.436(14) 1 d G U P A 1
O4A O 0.156(2) 0.574(3) 0.2760(15) 0.070(10) Uani 0.436(14) 1 d G U P A 1
S1A S -0.1610(15) 0.577(2) -0.0615(14) 0.091(11) Uani 0.436(14) 1 d G U P A 1
S2A S 0.1441(15) 0.569(2) 0.0560(16) 0.069(9) Uani 0.436(14) 1 d G U P A 1
C9A C 0.030(3) 0.578(3) -0.3317(17) 0.093(11) Uani 0.436(14) 1 d DG U P A 1
H9A H 0.0236 0.6452 -0.3550 0.112 Uiso 0.436(14) 1 calc R U P A 1
H9B H 0.1059 0.5574 -0.3241 0.112 Uiso 0.436(14) 1 calc R U P A 1
C10A C -0.044(5) 0.521(5) -0.409(4) 0.099(12) Uani 0.436(14) 1 d D U P A 1
H10A H -0.1093 0.5521 -0.4464 0.118 Uiso 0.436(14) 1 calc R U P A 1
C11A C -0.032(7) 0.436(5) -0.433(6) 0.110(17) Uani 0.436(14) 1 d D U P A 1
H11A H 0.0317 0.4005 -0.3981 0.133 Uiso 0.436(14) 1 calc R U P A 1
H11B H -0.0878 0.4067 -0.4854 0.133 Uiso 0.436(14) 1 calc R U P A 1
C15A C 0.1300(4) 0.8182(13) -0.0512(7) 0.041(6) Uani 0.436(14) 1 d G U P A 1
C16A C 0.0815(6) 0.8227(17) -0.1504(7) 0.043(6) Uani 0.436(14) 1 d G U P A 1
C17A C 0.1398(10) 0.825(2) -0.2194(5) 0.045(7) Uani 0.436(14) 1 d G U P A 1
H17A H 0.2177 0.8211 -0.1966 0.054 Uiso 0.436(14) 1 calc R U P A 1
C18A C 0.0868(15) 0.831(3) -0.3143(6) 0.051(7) Uani 0.436(14) 1 d G U P A 1
H18A H 0.1265 0.8326 -0.3590 0.062 Uiso 0.436(14) 1 calc R U P A 1
C19A C -0.0291(15) 0.837(3) -0.3489(9) 0.053(8) Uani 0.436(14) 1 d G U P A 1
H19A H -0.0664 0.8427 -0.4169 0.064 Uiso 0.436(14) 1 calc R U P A 1
C20A C -0.0880(11) 0.834(3) -0.2866(12) 0.051(7) Uani 0.436(14) 1 d G U P A 1
H20A H -0.1658 0.8375 -0.3119 0.061 Uiso 0.436(14) 1 calc R U P A 1
C21A C -0.0360(7) 0.827(2) -0.1861(11) 0.045(6) Uani 0.436(14) 1 d G U P A 1
C22A C -0.0966(4) 0.827(2) -0.1220(14) 0.043(6) Uani 0.436(14) 1 d G U P A 1
H22A H -0.1743 0.8298 -0.1477 0.052 Uiso 0.436(14) 1 calc R U P A 1
C23A C -0.0469(6) 0.821(2) -0.0235(14) 0.043(6) Uani 0.436(14) 1 d G U P A 1
C24A C -0.1096(10) 0.822(3) 0.0420(17) 0.045(7) Uani 0.436(14) 1 d G U P A 1
H24A H -0.1874 0.8236 0.0160 0.053 Uiso 0.436(14) 1 calc R U P A 1
C25A C -0.0612(14) 0.819(3) 0.1378(17) 0.047(8) Uani 0.436(14) 1 d G U P A 1
H25A H -0.1037 0.8195 0.1802 0.057 Uiso 0.436(14) 1 calc R U P A 1
C26A C 0.0545(14) 0.817(3) 0.1760(13) 0.046(8) Uani 0.436(14) 1 d G U P A 1
H26A H 0.0893 0.8160 0.2447 0.055 Uiso 0.436(14) 1 calc R U P A 1
C27A C 0.1183(10) 0.815(2) 0.1165(9) 0.043(7) Uani 0.436(14) 1 d G U P A 1
H27A H 0.1958 0.8120 0.1447 0.052 Uiso 0.436(14) 1 calc R U P A 1
C28A C 0.0707(6) 0.8173(17) 0.0152(10) 0.041(6) Uani 0.436(14) 1 d G U P A 1
Br1A Br 0.2854(4) 0.8144(13) -0.0028(5) 0.043(3) Uani 0.436(14) 1 d G U P A 1
C1B C -0.076(3) 0.624(3) -0.214(3) 0.069(5) Uani 0.564(14) 1 d D U P A 2
C2B C -0.054(2) 0.658(2) -0.109(2) 0.051(4) Uani 0.564(14) 1 d D U P A 2
C3B C 0.079(2) 0.650(2) -0.064(2) 0.045(3) Uani 0.564(14) 1 d D U P A 2
C4B C 0.110(3) 0.593(3) -0.147(3) 0.056(5) Uani 0.564(14) 1 d D U P A 2
C5B C -0.120(2) 0.604(4) 0.144(3) 0.056(5) Uani 0.564(14) 1 d D U P A 2
C6B C -0.068(2) 0.588(3) 0.066(2) 0.048(5) Uani 0.564(14) 1 d D U P A 2
C7B C 0.038(2) 0.587(3) 0.106(2) 0.041(4) Uani 0.564(14) 1 d D U P A 2
C8B C 0.064(2) 0.598(3) 0.212(2) 0.045(5) Uani 0.564(14) 1 d D U P A 2
C15B C 0.128(2) 0.749(2) -0.046(2) 0.043(3) Uani 0.564(14) 1 d D U P A 2
C16B C 0.087(2) 0.805(3) -0.140(2) 0.047(5) Uani 0.564(14) 1 d D U P A 2
C17B C 0.147(3) 0.838(3) -0.196(3) 0.050(6) Uani 0.564(14) 1 d D U P A 2
H17B H 0.2248 0.8299 -0.1754 0.059 Uiso 0.564(14) 1 calc R U P A 2
C18B C 0.093(3) 0.883(3) -0.284(3) 0.055(6) Uani 0.564(14) 1 d D U P A 2
H18B H 0.1350 0.9123 -0.3180 0.066 Uiso 0.564(14) 1 calc R U P A 2
C19B C -0.024(3) 0.886(3) -0.325(3) 0.054(7) Uani 0.564(14) 1 d D U P A 2
H19B H -0.0599 0.9098 -0.3888 0.064 Uiso 0.564(14) 1 calc R U P A 2
C20B C -0.083(3) 0.854(3) -0.265(3) 0.054(6) Uani 0.564(14) 1 d D U P A 2
H20B H -0.1604 0.8584 -0.2862 0.064 Uiso 0.564(14) 1 calc R U P A 2
C21B C -0.027(3) 0.814(3) -0.174(2) 0.051(5) Uani 0.564(14) 1 d D U P A 2
C22B C -0.085(2) 0.763(2) -0.112(2) 0.047(4) Uani 0.564(14) 1 d D U P A 2
H22B H -0.1660 0.7722 -0.1384 0.056 Uiso 0.564(14) 1 calc R U P A 2
C23B C -0.037(3) 0.802(2) -0.007(2) 0.046(4) Uani 0.564(14) 1 d D U P A 2
C24B C -0.093(3) 0.836(3) 0.055(3) 0.049(6) Uani 0.564(14) 1 d D U P A 2
H24B H -0.1705 0.8424 0.0262 0.059 Uiso 0.564(14) 1 calc R U P A 2
C25B C -0.050(3) 0.860(4) 0.150(3) 0.054(6) Uani 0.564(14) 1 d D U P A 2
H25B H -0.0910 0.8778 0.1910 0.065 Uiso 0.564(14) 1 calc R U P A 2
C26B C 0.074(3) 0.854(3) 0.182(3) 0.051(6) Uani 0.564(14) 1 d D U P A 2
H26B H 0.1132 0.8687 0.2481 0.062 Uiso 0.564(14) 1 calc R U P A 2
C27B C 0.132(3) 0.830(3) 0.124(3) 0.046(6) Uani 0.564(14) 1 d D U P A 2
H27B H 0.2092 0.8373 0.1484 0.055 Uiso 0.564(14) 1 calc R U P A 2
C28B C 0.082(2) 0.796(2) 0.030(2) 0.045(4) Uani 0.564(14) 1 d D U P A 2
O1B O -0.172(3) 0.622(4) -0.265(2) 0.076(9) Uani 0.564(14) 1 d D U P A 2
O2B O 0.200(3) 0.569(3) -0.138(2) 0.066(10) Uani 0.564(14) 1 d D U P A 2
O3B O -0.219(2) 0.613(4) 0.135(3) 0.081(10) Uani 0.564(14) 1 d D U P A 2
O4B O 0.150(2) 0.599(3) 0.2727(18) 0.048(6) Uani 0.564(14) 1 d D U P A 2
S1B S -0.1449(11) 0.5826(14) -0.0575(12) 0.053(4) Uani 0.564(14) 1 d D U P A 2
S2B S 0.1354(11) 0.5727(16) 0.0464(11) 0.040(4) Uani 0.564(14) 1 d D U P A 2
Br1B Br 0.2870(4) 0.7478(12) 0.0118(4) 0.0537(19) Uani 0.564(14) 1 d D U P A 2
N1B N 0.016(3) 0.590(3) -0.225(2) 0.073(6) Uani 0.564(14) 1 d D U P A 2
C9B C 0.001(4) 0.539(4) -0.316(3) 0.084(8) Uani 0.564(14) 1 d D U P A 2
H9C H 0.0517 0.4839 -0.3062 0.101 Uiso 0.564(14) 1 calc R U P A 2
H9D H -0.0751 0.5172 -0.3463 0.101 Uiso 0.564(14) 1 calc R U P A 2
C10B C 0.029(5) 0.613(4) -0.374(3) 0.092(9) Uani 0.564(14) 1 d D U P A 2
H10B H -0.0185 0.6662 -0.3848 0.111 Uiso 0.564(14) 1 calc R U P A 2
C11B C 0.111(5) 0.623(5) -0.417(4) 0.109(14) Uani 0.564(14) 1 d D U P A 2
H11C H 0.1632 0.5733 -0.4105 0.131 Uiso 0.564(14) 1 calc R U P A 2
H11D H 0.1139 0.6787 -0.4527 0.131 Uiso 0.564(14) 1 calc R U P A 2
N2B N -0.035(2) 0.610(3) 0.227(2) 0.056(5) Uani 0.564(14) 1 d D U P A 2
C12B C -0.048(3) 0.6153(17) 0.326(2) 0.061(6) Uani 0.564(14) 1 d D U P A 2
H12C H 0.0214 0.5954 0.3764 0.073 Uiso 0.564(14) 1 calc R U P A 2
H12D H -0.1066 0.5713 0.3287 0.073 Uiso 0.564(14) 1 calc R U P A 2
C13B C -0.076(3) 0.7179(17) 0.347(3) 0.067(8) Uani 0.564(14) 1 d D U P A 2
H13B H -0.0212 0.7657 0.3606 0.081 Uiso 0.564(14) 1 calc R U P A 2
C14B C -0.165(3) 0.739(3) 0.346(4) 0.087(13) Uani 0.564(14) 1 d D U P A 2
H14C H -0.2207 0.6916 0.3323 0.105 Uiso 0.564(14) 1 calc R U P A 2
H14D H -0.1802 0.8025 0.3591 0.105 Uiso 0.564(14) 1 calc R U P A 2
C1C C 0.5778(14) 0.9443(12) 0.7163(11) 0.040(6) Uani 0.401(9) 1 d G U P B 1
C2C C 0.5480(12) 0.9435(11) 0.6070(11) 0.036(5) Uani 0.401(9) 1 d G U P B 1
C3C C 0.4373(11) 0.9453(12) 0.5656(11) 0.039(5) Uani 0.401(9) 1 d G U P B 1
C4C C 0.3890(13) 0.9441(14) 0.6465(12) 0.041(6) Uani 0.401(9) 1 d G U P B 1
C5C C 0.6122(17) 0.947(2) 0.3522(13) 0.049(8) Uani 0.401(9) 1 d G U P B 1
C6C C 0.5641(13) 0.9441(16) 0.4330(12) 0.045(8) Uani 0.401(9) 1 d G U P B 1
C7C C 0.4535(14) 0.9472(17) 0.3915(11) 0.047(8) Uani 0.401(9) 1 d G U P B 1
C8C C 0.4242(17) 0.953(2) 0.2823(11) 0.050(8) Uani 0.401(9) 1 d G U P B 1
C12C C 0.533(2) 0.956(3) 0.1660(13) 0.060(9) Uani 0.401(9) 1 d G U P B 1
H12E H 0.4626 0.9736 0.1168 0.072 Uiso 0.401(9) 1 calc R U P B 1
H12F H 0.5900 1.0026 0.1639 0.072 Uiso 0.401(9) 1 calc R U P B 1
C13C C 0.559(3) 0.878(3) 0.1525(14) 0.069(11) Uani 0.401(9) 1 d G U P B 1
H13C H 0.5487 0.8294 0.1944 0.083 Uiso 0.401(9) 1 calc R U P B 1
C14C C 0.598(3) 0.852(3) 0.0908(16) 0.089(16) Uani 0.401(9) 1 d G U P B 1
H14E H 0.6100 0.8979 0.0469 0.106 Uiso 0.401(9) 1 calc R U P B 1
H14F H 0.6157 0.7873 0.0863 0.106 Uiso 0.401(9) 1 calc R U P B 1
N1C N 0.4776(15) 0.9432(12) 0.7343(11) 0.043(5) Uani 0.401(9) 1 d G U P B 1
N2C N 0.5237(19) 0.951(2) 0.2643(12) 0.052(8) Uani 0.401(9) 1 d G U P B 1
O1C O 0.6688(15) 0.9470(16) 0.7780(11) 0.044(10) Uani 0.401(9) 1 d G U P B 1
O2C O 0.2922(14) 0.9430(18) 0.6373(14) 0.045(7) Uani 0.401(9) 1 d G U P B 1
O3C O 0.7095(17) 0.946(2) 0.3617(16) 0.050(9) Uani 0.401(9) 1 d G U P B 1
O4C O 0.3333(19) 0.959(3) 0.2208(11) 0.047(11) Uani 0.401(9) 1 d G U P B 1
S5C S 0.6522(11) 0.9381(15) 0.5553(13) 0.054(7) Uani 0.401(9) 1 d G U P B 1
S6C S 0.3488(12) 0.9467(18) 0.4429(11) 0.057(8) Uani 0.401(9) 1 d G U P B 1
C9C C 0.469(2) 0.9399(15) 0.8330(12) 0.045(7) Uani 0.401(9) 1 d DG U P B 1
H9E H 0.5267 0.8979 0.8756 0.054 Uiso 0.401(9) 1 calc R U P B 1
H9F H 0.3965 0.9147 0.8304 0.054 Uiso 0.401(9) 1 calc R U P B 1
C10C C 0.484(4) 1.0427(19) 0.873(3) 0.046(8) Uani 0.401(9) 1 d D U P B 1
H10C H 0.4308 1.0896 0.8416 0.055 Uiso 0.401(9) 1 calc R U P B 1
C11C C 0.559(4) 1.065(3) 0.940(3) 0.059(13) Uani 0.401(9) 1 d D U P B 1
H11E H 0.6126 1.0183 0.9723 0.071 Uiso 0.401(9) 1 calc R U P B 1
H11F H 0.5661 1.1284 0.9635 0.071 Uiso 0.401(9) 1 calc R U P B 1
C15C C 0.3708(5) 0.6897(13) 0.5525(7) 0.038(6) Uani 0.401(9) 1 d G U P B 1
C16C C 0.4251(7) 0.6858(16) 0.6548(8) 0.041(6) Uani 0.401(9) 1 d G U P B 1
C17C C 0.3710(11) 0.683(2) 0.7261(6) 0.040(6) Uani 0.401(9) 1 d G U P B 1
H17C H 0.2931 0.6814 0.7053 0.048 Uiso 0.401(9) 1 calc R U P B 1
C18C C 0.4294(16) 0.681(3) 0.8245(6) 0.044(7) Uani 0.401(9) 1 d G U P B 1
H18C H 0.3907 0.6789 0.8700 0.052 Uiso 0.401(9) 1 calc R U P B 1
C19C C 0.5471(16) 0.682(3) 0.8597(10) 0.047(7) Uani 0.401(9) 1 d G U P B 1
H19C H 0.5859 0.6813 0.9277 0.057 Uiso 0.401(9) 1 calc R U P B 1
C20C C 0.6020(11) 0.685(3) 0.7949(13) 0.047(7) Uani 0.401(9) 1 d G U P B 1
H20C H 0.6799 0.6857 0.8181 0.056 Uiso 0.401(9) 1 calc R U P B 1
C21C C 0.5445(7) 0.686(2) 0.6911(12) 0.043(6) Uani 0.401(9) 1 d G U P B 1
C22C C 0.6010(5) 0.690(2) 0.6243(15) 0.044(6) Uani 0.401(9) 1 d G U P B 1
H22C H 0.6789 0.6904 0.6476 0.053 Uiso 0.401(9) 1 calc R U P B 1
C23C C 0.5456(6) 0.693(2) 0.5231(15) 0.044(6) Uani 0.401(9) 1 d G U P B 1
C24C C 0.6048(11) 0.697(3) 0.4556(18) 0.045(7) Uani 0.401(9) 1 d G U P B 1
H24C H 0.6828 0.6957 0.4794 0.055 Uiso 0.401(9) 1 calc R U P B 1
C25C C 0.5513(15) 0.702(3) 0.3570(18) 0.047(7) Uani 0.401(9) 1 d G U P B 1
H25C H 0.5925 0.7044 0.3136 0.056 Uiso 0.401(9) 1 calc R U P B 1
C26C C 0.4336(15) 0.704(3) 0.3187(13) 0.046(7) Uani 0.401(9) 1 d G U P B 1
H26C H 0.3975 0.7094 0.2504 0.055 Uiso 0.401(9) 1 calc R U P B 1
C27C C 0.3737(11) 0.700(2) 0.3804(10) 0.045(7) Uani 0.401(9) 1 d G U P B 1
H27C H 0.2959 0.7002 0.3545 0.054 Uiso 0.401(9) 1 calc R U P B 1
C28C C 0.4268(7) 0.6936(18) 0.4841(10) 0.042(6) Uani 0.401(9) 1 d G U P B 1
Br1C Br 0.2136(5) 0.6921(12) 0.5037(5) 0.053(2) Uani 0.401(9) 1 d G U P B 1
C1D C 0.575(3) 0.932(3) 0.715(3) 0.085(5) Uani 0.599(9) 1 d D U P B 2
C2D C 0.555(3) 0.897(2) 0.611(2) 0.071(4) Uani 0.599(9) 1 d D U P B 2
C3D C 0.422(2) 0.908(2) 0.563(2) 0.075(4) Uani 0.599(9) 1 d D U P B 2
C4D C 0.390(3) 0.966(3) 0.645(3) 0.087(6) Uani 0.599(9) 1 d D U P B 2
C5D C 0.626(3) 0.942(4) 0.359(3) 0.060(6) Uani 0.599(9) 1 d D U P B 2
C6D C 0.573(2) 0.963(3) 0.436(2) 0.056(5) Uani 0.599(9) 1 d D U P B 2
C7D C 0.467(2) 0.966(3) 0.394(2) 0.052(5) Uani 0.599(9) 1 d D U P B 2
C8D C 0.442(2) 0.948(3) 0.289(2) 0.054(5) Uani 0.599(9) 1 d D U P B 2
C15D C 0.371(2) 0.810(2) 0.544(2) 0.083(4) Uani 0.599(9) 1 d D U P B 2
C16D C 0.409(3) 0.752(3) 0.637(2) 0.075(5) Uani 0.599(9) 1 d D U P B 2
C17D C 0.347(3) 0.720(3) 0.693(3) 0.072(6) Uani 0.599(9) 1 d D U P B 2
H17D H 0.2693 0.7243 0.6688 0.086 Uiso 0.599(9) 1 calc R U P B 2
C18D C 0.401(3) 0.683(4) 0.784(3) 0.069(6) Uani 0.599(9) 1 d D U P B 2
H18D H 0.3583 0.6649 0.8235 0.083 Uiso 0.599(9) 1 calc R U P B 2
C19D C 0.517(3) 0.669(4) 0.822(3) 0.066(7) Uani 0.599(9) 1 d D U P B 2
H19D H 0.5515 0.6409 0.8844 0.079 Uiso 0.599(9) 1 calc R U P B 2
C20D C 0.576(3) 0.698(4) 0.762(3) 0.067(6) Uani 0.599(9) 1 d D U P B 2
H20D H 0.6535 0.6889 0.7821 0.081 Uiso 0.599(9) 1 calc R U P B 2
C21D C 0.522(3) 0.741(3) 0.672(3) 0.073(5) Uani 0.599(9) 1 d D U P B 2
C22D C 0.583(2) 0.792(2) 0.612(2) 0.070(4) Uani 0.599(9) 1 d D U P B 2
H22D H 0.6638 0.7815 0.6398 0.084 Uiso 0.599(9) 1 calc R U P B 2
C23D C 0.536(3) 0.755(3) 0.507(3) 0.074(5) Uani 0.599(9) 1 d D U P B 2
C24D C 0.594(3) 0.723(3) 0.445(3) 0.074(6) Uani 0.599(9) 1 d D U P B 2
H24D H 0.6711 0.7173 0.4742 0.089 Uiso 0.599(9) 1 calc R U P B 2
C25D C 0.551(3) 0.699(4) 0.349(3) 0.076(7) Uani 0.599(9) 1 d D U P B 2
H25D H 0.5929 0.6854 0.3080 0.091 Uiso 0.599(9) 1 calc R U P B 2
C26D C 0.428(3) 0.699(4) 0.319(3) 0.076(7) Uani 0.599(9) 1 d D U P B 2
H26D H 0.3885 0.6687 0.2592 0.091 Uiso 0.599(9) 1 calc R U P B 2
C27D C 0.369(3) 0.737(3) 0.370(3) 0.075(6) Uani 0.599(9) 1 d D U P B 2
H27D H 0.2930 0.7478 0.3396 0.091 Uiso 0.599(9) 1 calc R U P B 2
C28D C 0.417(3) 0.763(3) 0.469(2) 0.076(5) Uani 0.599(9) 1 d D U P B 2
O1D O 0.664(3) 0.912(3) 0.773(2) 0.079(9) Uani 0.599(9) 1 d D U P B 2
O2D O 0.299(3) 0.990(4) 0.634(3) 0.108(12) Uani 0.599(9) 1 d D U P B 2
O3D O 0.725(2) 0.938(3) 0.369(3) 0.083(9) Uani 0.599(9) 1 d D U P B 2
O4D O 0.356(2) 0.943(3) 0.228(2) 0.065(9) Uani 0.599(9) 1 d D U P B 2
S5D S 0.6474(13) 0.9709(16) 0.5592(13) 0.067(4) Uani 0.599(9) 1 d D U P B 2
S6D S 0.3682(12) 0.9836(15) 0.4516(13) 0.068(5) Uani 0.599(9) 1 d D U P B 2
Br1D Br 0.2125(6) 0.8161(11) 0.4837(6) 0.104(3) Uani 0.599(9) 1 d D U P B 2
N1D N 0.484(3) 0.970(3) 0.723(2) 0.093(6) Uani 0.599(9) 1 d D U P B 2
C9D C 0.500(4) 1.029(4) 0.809(3) 0.106(9) Uiso 0.599(9) 1 d D U P B 2
H9G H 0.5739 1.0590 0.8312 0.128 Uiso 0.599(9) 1 calc R U P B 2
H9H H 0.4437 1.0800 0.7975 0.128 Uiso 0.599(9) 1 calc R U P B 2
C10D C 0.489(5) 0.960(5) 0.879(4) 0.106(9) Uiso 0.599(9) 1 d D U P B 2
H10D H 0.5358 0.9067 0.8852 0.128 Uiso 0.599(9) 1 calc R U P B 2
C11D C 0.425(5) 0.953(5) 0.940(4) 0.106(9) Uiso 0.599(9) 1 d D U P B 2
H11G H 0.3743 1.0027 0.9402 0.128 Uiso 0.599(9) 1 calc R U P B 2
H11H H 0.4314 0.8993 0.9810 0.128 Uiso 0.599(9) 1 calc R U P B 2
N2D N 0.542(2) 0.940(3) 0.275(2) 0.057(5) Uani 0.599(9) 1 d D U P B 2
C12D C 0.557(3) 0.935(2) 0.177(2) 0.057(6) Uani 0.599(9) 1 d D U P B 2
H12G H 0.6199 0.9752 0.1773 0.068 Uiso 0.599(9) 1 calc R U P B 2
H12H H 0.4904 0.9609 0.1267 0.068 Uiso 0.599(9) 1 calc R U P B 2
C13D C 0.576(3) 0.832(2) 0.151(3) 0.054(7) Uani 0.599(9) 1 d D U P B 2
H13D H 0.5303 0.7826 0.1618 0.065 Uiso 0.599(9) 1 calc R U P B 2
C14D C 0.645(3) 0.811(3) 0.119(3) 0.049(10) Uiso 0.599(9) 1 d D U P B 2
H14G H 0.6917 0.8596 0.1082 0.059 Uiso 0.599(9) 1 calc R U P B 2
H14H H 0.6551 0.7468 0.1041 0.059 Uiso 0.599(9) 1 calc R U 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
C1A O1A 1.2272 . ?
C1A N1A 1.4054 . ?
C1A C2A 1.4974 . ?
C2A C3A 1.3663 . ?
C2A S1A 1.7449 . ?
C3A C4A 1.4929 . ?
C3A S2A 1.7712 . ?
C4A O2A 1.2198 . ?
C4A N1A 1.4088 . ?
C5A O3A 1.2248 . ?
C5A N2A 1.4101 . ?
C5A C6A 1.4902 . ?
C6A C7A 1.3644 . ?
C6A S1A 1.7672 . ?
C7A C8A 1.4990 . ?
C7A S2A 1.7455 . ?
C8A O4A 1.2280 . ?
C8A N2A 1.3970 . ?
C12A N2A 1.4657 . ?
C12A C13A 1.4791 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2917 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.4635 . ?
C9A C10A 1.45(3) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.27(3) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3715 . ?
C15A C28A 1.4152 . ?
C15A Br1A 1.8946 . ?
C16A C21A 1.4340 . ?
C16A C17A 1.4374 . ?
C17A C18A 1.3258 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.4141 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3607 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3955 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3989 . ?
C22A C23A 1.3633 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.4356 . ?
C23A C24A 1.4370 . ?
C24A C25A 1.3258 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.4120 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3752 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3953 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.22(4) . ?
C1B N1B 1.33(4) . ?
C1B C2B 1.54(5) . ?
C2B C22B 1.52(4) . ?
C2B C3B 1.63(4) . ?
C2B S1B 1.91(3) . ?
C3B C15B 1.51(4) . ?
C3B C4B 1.60(4) . ?
C3B S2B 1.87(3) . ?
C4B O2B 1.18(4) . ?
C4B N1B 1.35(4) . ?
C5B O3B 1.24(3) . ?
C5B N2B 1.35(4) . ?
C5B C6B 1.52(4) . ?
C6B C7B 1.30(3) . ?
C6B S1B 1.74(3) . ?
C7B C8B 1.48(4) . ?
C7B S2B 1.75(3) . ?
C8B O4B 1.17(3) . ?
C8B N2B 1.37(3) . ?
C15B C16B 1.52(4) . ?
C15B C28B 1.55(4) . ?
C15B Br1B 1.95(3) . ?
C16B C17B 1.38(4) . ?
C16B C21B 1.39(4) . ?
C17B C18B 1.38(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.43(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.40(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.40(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.53(4) . ?
C22B C23B 1.54(4) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.41(4) . ?
C23B C28B 1.45(4) . ?
C24B C25B 1.36(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.51(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.34(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.40(4) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.46(5) . ?
C9B C10B 1.45(6) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.40(6) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N2B C12B 1.50(4) . ?
C12B C13B 1.54(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.17(3) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C1C O1C 1.2209 . ?
C1C N1C 1.4008 . ?
C1C C2C 1.5058 . ?
C2C C3C 1.3565 . ?
C2C S5C 1.7450 . ?
C3C C4C 1.5006 . ?
C3C S6C 1.7727 . ?
C4C O2C 1.2125 . ?
C4C N1C 1.4057 . ?
C5C O3C 1.2173 . ?
C5C N2C 1.4070 . ?
C5C C6C 1.4978 . ?
C6C C7C 1.3546 . ?
C6C S5C 1.7686 . ?
C7C C8C 1.5074 . ?
C7C S6C 1.7453 . ?
C8C O4C 1.2215 . ?
C8C N2C 1.3925 . ?
C12C C13C 1.1787 . ?
C12C N2C 1.4755 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.2115 . ?
C13C H13C 0.9500 . ?
C14C H14E 0.9500 . ?
C14C H14F 0.9500 . ?
N1C C9C 1.4735 . ?
C9C C10C 1.54(3) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.17(3) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C15C C28C 1.4087 . ?
C15C C16C 1.4197 . ?
C15C Br1C 1.9167 . ?
C16C C17C 1.4274 . ?
C16C C21C 1.4554 . ?
C17C C18C 1.3795 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.4349 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.3513 . ?
C19C H19C 0.9500 . ?
C20C C21C 1.4452 . ?
C20C H20C 0.9500 . ?
C21C C22C 1.3938 . ?
C22C C23C 1.4070 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.4287 . ?
C23C C28C 1.4502 . ?
C24C C25C 1.3728 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.4354 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.3639 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.4374 . ?
C27C H27C 0.9500 . ?
C1D O1D 1.22(4) . ?
C1D N1D 1.33(4) . ?
C1D C2D 1.53(5) . ?
C2D C22D 1.51(4) . ?
C2D C3D 1.63(4) . ?
C2D S5D 1.91(3) . ?
C3D C15D 1.51(4) . ?
C3D C4D 1.60(4) . ?
C3D S6D 1.87(3) . ?
C4D O2D 1.18(4) . ?
C4D N1D 1.35(4) . ?
C5D O3D 1.24(3) . ?
C5D N2D 1.35(4) . ?
C5D C6D 1.52(4) . ?
C6D C7D 1.30(3) . ?
C6D S5D 1.74(3) . ?
C7D C8D 1.48(4) . ?
C7D S6D 1.75(3) . ?
C8D O4D 1.17(3) . ?
C8D N2D 1.37(3) . ?
C15D C16D 1.52(4) . ?
C15D C28D 1.55(4) . ?
C15D Br1D 1.95(3) . ?
C16D C17D 1.38(4) . ?
C16D C21D 1.39(4) . ?
C17D C18D 1.38(4) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.43(4) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.40(4) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.40(4) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.53(4) . ?
C22D C23D 1.54(4) . ?
C22D H22D 1.0000 . ?
C23D C24D 1.41(4) . ?
C23D C28D 1.45(4) . ?
C24D C25D 1.36(4) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.51(5) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.34(5) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.40(4) . ?
C27D H27D 0.9500 . ?
N1D C9D 1.46(5) . ?
C9D C10D 1.45(6) . ?
C9D H9G 0.9900 . ?
C9D H9H 0.9900 . ?
C10D C11D 1.40(6) . ?
C10D H10D 0.9500 . ?
C11D H11G 0.9500 . ?
C11D H11H 0.9500 . ?
N2D C12D 1.50(4) . ?
C12D C13D 1.54(3) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.17(3) . ?
C13D H13D 0.9500 . ?
C14D H14G 0.9500 . ?
C14D H14H 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 126.6 . . ?
O1A C1A C2A 128.6 . . ?
N1A C1A C2A 104.8 . . ?
C3A C2A C1A 109.8 . . ?
C3A C2A S1A 131.6 . . ?
C1A C2A S1A 118.6 . . ?
C2A C3A C4A 107.7 . . ?
C2A C3A S2A 133.5 . . ?
C4A C3A S2A 118.8 . . ?
O2A C4A N1A 127.6 . . ?
O2A C4A C3A 126.3 . . ?
N1A C4A C3A 106.1 . . ?
O3A C5A N2A 127.7 . . ?
O3A C5A C6A 126.2 . . ?
N2A C5A C6A 106.2 . . ?
C7A C6A C5A 107.6 . . ?
C7A C6A S1A 133.5 . . ?
C5A C6A S1A 118.8 . . ?
C6A C7A C8A 109.7 . . ?
C6A C7A S2A 131.8 . . ?
C8A C7A S2A 118.6 . . ?
O4A C8A N2A 126.6 . . ?
O4A C8A C7A 128.5 . . ?
N2A C8A C7A 104.9 . . ?
N2A C12A C13A 112.3 . . ?
N2A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
N2A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.9 . . ?
C14A C13A C12A 123.2 . . ?
C14A C13A H13A 118.4 . . ?
C12A C13A H13A 118.4 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C1A N1A C4A 111.6 . . ?
C1A N1A C9A 123.0 . . ?
C4A N1A C9A 125.4 . . ?
C8A N2A C5A 111.5 . . ?
C8A N2A C12A 123.5 . . ?
C5A N2A C12A 124.9 . . ?
C2A S1A C6A 94.8 . . ?
C7A S2A C3A 94.7 . . ?
C10A C9A N1A 120(3) . . ?
C10A C9A H9A 107.2 . . ?
N1A C9A H9A 107.2 . . ?
C10A C9A H9B 107.2 . . ?
N1A C9A H9B 107.2 . . ?
H9A C9A H9B 106.9 . . ?
C11A C10A C9A 129(6) . . ?
C11A C10A H10A 115.6 . . ?
C9A C10A H10A 115.6 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 123.7 . . ?
C16A C15A Br1A 117.0 . . ?
C28A C15A Br1A 119.4 . . ?
C15A C16A C21A 116.4 . . ?
C15A C16A C17A 124.8 . . ?
C21A C16A C17A 118.8 . . ?
C18A C17A C16A 121.1 . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 119.9 . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C20A C19A C18A 121.3 . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C19A C20A C21A 121.0 . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A H20A 119.5 . . ?
C20A C21A C22A 121.0 . . ?
C20A C21A C16A 118.0 . . ?
C22A C21A C16A 121.0 . . ?
C23A C22A C21A 121.7 . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C28A 119.1 . . ?
C22A C23A C24A 121.4 . . ?
C28A C23A C24A 119.5 . . ?
C25A C24A C23A 121.4 . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 119.0 . . ?
C24A C25A H25A 120.5 . . ?
C26A C25A H25A 120.5 . . ?
C27A C26A C25A 121.8 . . ?
C27A C26A H26A 119.1 . . ?
C25A C26A H26A 119.1 . . ?
C26A C27A C28A 121.0 . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A C15A 124.7 . . ?
C27A C28A C23A 117.2 . . ?
C15A C28A C23A 118.1 . . ?
O1B C1B N1B 134(4) . . ?
O1B C1B C2B 115(3) . . ?
N1B C1B C2B 110(3) . . ?
C22B C2B C1B 109(2) . . ?
C22B C2B C3B 108(2) . . ?
C1B C2B C3B 102(3) . . ?
C22B C2B S1B 111(2) . . ?
C1B C2B S1B 106(2) . . ?
C3B C2B S1B 120(2) . . ?
C15B C3B C4B 114(3) . . ?
C15B C3B C2B 109(2) . . ?
C4B C3B C2B 103(2) . . ?
C15B C3B S2B 111(2) . . ?
C4B C3B S2B 104(2) . . ?
C2B C3B S2B 117(2) . . ?
O2B C4B N1B 132(3) . . ?
O2B C4B C3B 122(3) . . ?
N1B C4B C3B 105(3) . . ?
O3B C5B N2B 127(3) . . ?
O3B C5B C6B 129(3) . . ?
N2B C5B C6B 104(2) . . ?
C7B C6B C5B 109(3) . . ?
C7B C6B S1B 128(2) . . ?
C5B C6B S1B 123(2) . . ?
C6B C7B C8B 108(3) . . ?
C6B C7B S2B 127(2) . . ?
C8B C7B S2B 124.9(19) . . ?
O4B C8B N2B 126(3) . . ?
O4B C8B C7B 128(3) . . ?
N2B C8B C7B 106(2) . . ?
C3B C15B C16B 109(2) . . ?
C3B C15B C28B 106(2) . . ?
C16B C15B C28B 108(2) . . ?
C3B C15B Br1B 113(2) . . ?
C16B C15B Br1B 113(2) . . ?
C28B C15B Br1B 106.9(19) . . ?
C17B C16B C21B 120(3) . . ?
C17B C16B C15B 128(3) . . ?
C21B C16B C15B 112(3) . . ?
C16B C17B C18B 118(3) . . ?
C16B C17B H17B 120.9 . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B C19B 124(3) . . ?
C17B C18B H18B 118.2 . . ?
C19B C18B H18B 118.2 . . ?
C20B C19B C18B 116(3) . . ?
C20B C19B H19B 122.1 . . ?
C18B C19B H19B 122.1 . . ?
C21B C20B C19B 120(3) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C16B C21B C20B 122(3) . . ?
C16B C21B C22B 115(3) . . ?
C20B C21B C22B 123(3) . . ?
C2B C22B C21B 107(3) . . ?
C2B C22B C23B 108(2) . . ?
C21B C22B C23B 108(2) . . ?
C2B C22B H22B 111.4 . . ?
C21B C22B H22B 111.4 . . ?
C23B C22B H22B 111.4 . . ?
C24B C23B C28B 120(3) . . ?
C24B C23B C22B 129(3) . . ?
C28B C23B C22B 112(3) . . ?
C25B C24B C23B 127(3) . . ?
C25B C24B H24B 116.3 . . ?
C23B C24B H24B 116.3 . . ?
C24B C25B C26B 110(3) . . ?
C24B C25B H25B 125.1 . . ?
C26B C25B H25B 125.1 . . ?
C27B C26B C25B 125(3) . . ?
C27B C26B H26B 117.4 . . ?
C25B C26B H26B 117.4 . . ?
C26B C27B C28B 122(3) . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B H27B 119.0 . . ?
C27B C28B C23B 115(3) . . ?
C27B C28B C15B 133(3) . . ?
C23B C28B C15B 112(2) . . ?
C6B S1B C2B 99.7(14) . . ?
C7B S2B C3B 102.4(14) . . ?
C1B N1B C4B 119(3) . . ?
C1B N1B C9B 115(3) . . ?
C4B N1B C9B 125(3) . . ?
C10B C9B N1B 101(4) . . ?
C10B C9B H9C 111.5 . . ?
N1B C9B H9C 111.5 . . ?
C10B C9B H9D 111.5 . . ?
N1B C9B H9D 111.5 . . ?
H9C C9B H9D 109.3 . . ?
C11B C10B C9B 134(5) . . ?
C11B C10B H10B 112.9 . . ?
C9B C10B H10B 112.9 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
C5B N2B C8B 112(2) . . ?
C5B N2B C12B 123(2) . . ?
C8B N2B C12B 124(2) . . ?
N2B C12B C13B 110(2) . . ?
N2B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
N2B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C14B C13B C12B 122(3) . . ?
C14B C13B H13B 119.1 . . ?
C12B C13B H13B 119.1 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
O1C C1C N1C 126.0 . . ?
O1C C1C C2C 128.6 . . ?
N1C C1C C2C 105.4 . . ?
C3C C2C C1C 109.6 . . ?
C3C C2C S5C 131.2 . . ?
C1C C2C S5C 119.2 . . ?
C2C C3C C4C 107.4 . . ?
C2C C3C S6C 133.1 . . ?
C4C C3C S6C 119.4 . . ?
O2C C4C N1C 127.0 . . ?
O2C C4C C3C 126.3 . . ?
N1C C4C C3C 106.7 . . ?
O3C C5C N2C 127.1 . . ?
O3C C5C C6C 126.1 . . ?
N2C C5C C6C 106.8 . . ?
C7C C6C C5C 107.3 . . ?
C7C C6C S5C 133.2 . . ?
C5C C6C S5C 119.5 . . ?
C6C C7C C8C 109.5 . . ?
C6C C7C S6C 131.3 . . ?
C8C C7C S6C 119.2 . . ?
O4C C8C N2C 126.0 . . ?
O4C C8C C7C 128.5 . . ?
N2C C8C C7C 105.5 . . ?
C13C C12C N2C 103.7 . . ?
C13C C12C H12E 111.0 . . ?
N2C C12C H12E 111.0 . . ?
C13C C12C H12F 111.0 . . ?
N2C C12C H12F 111.0 . . ?
H12E C12C H12F 109.0 . . ?
C12C C13C C14C 126.9 . . ?
C12C C13C H13C 116.5 . . ?
C14C C13C H13C 116.5 . . ?
C13C C14C H14E 120.0 . . ?
C13C C14C H14F 120.0 . . ?
H14E C14C H14F 120.0 . . ?
C1C N1C C4C 110.9 . . ?
C1C N1C C9C 123.4 . . ?
C4C N1C C9C 125.8 . . ?
C8C N2C C5C 110.8 . . ?
C8C N2C C12C 123.9 . . ?
C5C N2C C12C 125.3 . . ?
C2C S5C C6C 95.6 . . ?
C7C S6C C3C 95.5 . . ?
N1C C9C C10C 107(2) . . ?
N1C C9C H9E 110.3 . . ?
C10C C9C H9E 110.3 . . ?
N1C C9C H9F 110.3 . . ?
C10C C9C H9F 110.3 . . ?
H9E C9C H9F 108.5 . . ?
C11C C10C C9C 122(3) . . ?
C11C C10C H10C 119.1 . . ?
C9C C10C H10C 119.1 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C28C C15C C16C 123.2 . . ?
C28C C15C Br1C 117.6 . . ?
C16C C15C Br1C 119.1 . . ?
C15C C16C C17C 124.7 . . ?
C15C C16C C21C 118.7 . . ?
C17C C16C C21C 116.6 . . ?
C18C C17C C16C 121.5 . . ?
C18C C17C H17C 119.3 . . ?
C16C C17C H17C 119.3 . . ?
C17C C18C C19C 121.5 . . ?
C17C C18C H18C 119.3 . . ?
C19C C18C H18C 119.3 . . ?
C20C C19C C18C 119.2 . . ?
C20C C19C H19C 120.4 . . ?
C18C C19C H19C 120.4 . . ?
C19C C20C C21C 121.3 . . ?
C19C C20C H20C 119.4 . . ?
C21C C20C H20C 119.4 . . ?
C22C C21C C20C 121.4 . . ?
C22C C21C C16C 118.7 . . ?
C20C C21C C16C 119.9 . . ?
C21C C22C C23C 121.7 . . ?
C21C C22C H22C 119.1 . . ?
C23C C22C H22C 119.1 . . ?
C22C C23C C24C 121.0 . . ?
C22C C23C C28C 121.2 . . ?
C24C C23C C28C 117.8 . . ?
C25C C24C C23C 121.2 . . ?
C25C C24C H24C 119.4 . . ?
C23C C24C H24C 119.4 . . ?
C24C C25C C26C 120.8 . . ?
C24C C25C H25C 119.6 . . ?
C26C C25C H25C 119.6 . . ?
C27C C26C C25C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C26C C27C C28C 120.9 . . ?
C26C C27C H27C 119.5 . . ?
C28C C27C H27C 119.5 . . ?
C15C C28C C27C 124.3 . . ?
C15C C28C C23C 116.5 . . ?
C27C C28C C23C 119.2 . . ?
O1D C1D N1D 134(4) . . ?
O1D C1D C2D 115(3) . . ?
N1D C1D C2D 110(3) . . ?
C22D C2D C1D 109(2) . . ?
C22D C2D C3D 108(2) . . ?
C1D C2D C3D 101(3) . . ?
C22D C2D S5D 111(2) . . ?
C1D C2D S5D 107(2) . . ?
C3D C2D S5D 120(2) . . ?
C15D C3D C4D 114(3) . . ?
C15D C3D C2D 109(2) . . ?
C4D C3D C2D 103(2) . . ?
C15D C3D S6D 110(2) . . ?
C4D C3D S6D 104(2) . . ?
C2D C3D S6D 117(2) . . ?
O2D C4D N1D 132(3) . . ?
O2D C4D C3D 122(3) . . ?
N1D C4D C3D 105(3) . . ?
O3D C5D N2D 127(3) . . ?
O3D C5D C6D 128(3) . . ?
N2D C5D C6D 104(2) . . ?
C7D C6D C5D 109(3) . . ?
C7D C6D S5D 128(2) . . ?
C5D C6D S5D 123(2) . . ?
C6D C7D C8D 108(3) . . ?
C6D C7D S6D 127(2) . . ?
C8D C7D S6D 125.0(19) . . ?
O4D C8D N2D 126(3) . . ?
O4D C8D C7D 128(3) . . ?
N2D C8D C7D 106(2) . . ?
C3D C15D C16D 109(2) . . ?
C3D C15D C28D 106(2) . . ?
C16D C15D C28D 109(3) . . ?
C3D C15D Br1D 112(2) . . ?
C16D C15D Br1D 114(2) . . ?
C28D C15D Br1D 107(2) . . ?
C17D C16D C21D 120(3) . . ?
C17D C16D C15D 128(3) . . ?
C21D C16D C15D 112(3) . . ?
C16D C17D C18D 118(3) . . ?
C16D C17D H17D 120.8 . . ?
C18D C17D H17D 120.8 . . ?
C17D C18D C19D 124(3) . . ?
C17D C18D H18D 118.0 . . ?
C19D C18D H18D 118.0 . . ?
C20D C19D C18D 116(3) . . ?
C20D C19D H19D 122.1 . . ?
C18D C19D H19D 122.1 . . ?
C21D C20D C19D 120(3) . . ?
C21D C20D H20D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C16D C21D C20D 122(3) . . ?
C16D C21D C22D 115(3) . . ?
C20D C21D C22D 123(3) . . ?
C2D C22D C21D 107(3) . . ?
C2D C22D C23D 108(2) . . ?
C21D C22D C23D 108(2) . . ?
C2D C22D H22D 111.4 . . ?
C21D C22D H22D 111.4 . . ?
C23D C22D H22D 111.4 . . ?
C24D C23D C28D 120(3) . . ?
C24D C23D C22D 128(3) . . ?
C28D C23D C22D 112(3) . . ?
C25D C24D C23D 127(3) . . ?
C25D C24D H24D 116.4 . . ?
C23D C24D H24D 116.4 . . ?
C24D C25D C26D 109(3) . . ?
C24D C25D H25D 125.3 . . ?
C26D C25D H25D 125.3 . . ?
C27D C26D C25D 125(3) . . ?
C27D C26D H26D 117.6 . . ?
C25D C26D H26D 117.6 . . ?
C26D C27D C28D 122(3) . . ?
C26D C27D H27D 119.1 . . ?
C28D C27D H27D 119.1 . . ?
C27D C28D C23D 115(3) . . ?
C27D C28D C15D 133(3) . . ?
C23D C28D C15D 112(3) . . ?
C6D S5D C2D 99.5(14) . . ?
C7D S6D C3D 102.1(14) . . ?
C1D N1D C4D 119(3) . . ?
C1D N1D C9D 115(3) . . ?
C4D N1D C9D 125(3) . . ?
C10D C9D N1D 101(4) . . ?
C10D C9D H9G 111.5 . . ?
N1D C9D H9G 111.5 . . ?
C10D C9D H9H 111.5 . . ?
N1D C9D H9H 111.5 . . ?
H9G C9D H9H 109.3 . . ?
C11D C10D C9D 135(5) . . ?
C11D C10D H10D 112.5 . . ?
C9D C10D H10D 112.5 . . ?
C10D C11D H11G 120.0 . . ?
C10D C11D H11H 120.0 . . ?
H11G C11D H11H 120.0 . . ?
C5D N2D C8D 112(3) . . ?
C5D N2D C12D 123(2) . . ?
C8D N2D C12D 124(2) . . ?
N2D C12D C13D 110(2) . . ?
N2D C12D H12G 109.6 . . ?
C13D C12D H12G 109.6 . . ?
N2D C12D H12H 109.6 . . ?
C13D C12D H12H 109.6 . . ?
H12G C12D H12H 108.1 . . ?
C14D C13D C12D 122(3) . . ?
C14D C13D H13D 119.0 . . ?
C12D C13D H13D 119.0 . . ?
C13D C14D H14G 120.0 . . ?
C13D C14D H14H 120.0 . . ?
H14G C14D H14H 120.0 . . ?

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 -176.8 . . . . ?
N1A C1A C2A C3A 2.0 . . . . ?
O1A C1A C2A S1A 4.5 . . . . ?
N1A C1A C2A S1A -176.7 . . . . ?
C1A C2A C3A C4A -1.9 . . . . ?
S1A C2A C3A C4A 176.6 . . . . ?
C1A C2A C3A S2A 179.3 . . . . ?
S1A C2A C3A S2A -2.2 . . . . ?
C2A C3A C4A O2A -178.3 . . . . ?
S2A C3A C4A O2A 0.8 . . . . ?
C2A C3A C4A N1A 1.0 . . . . ?
S2A C3A C4A N1A -180.0 . . . . ?
O3A C5A C6A C7A 179.5 . . . . ?
N2A C5A C6A C7A -0.4 . . . . ?
O3A C5A C6A S1A -0.5 . . . . ?
N2A C5A C6A S1A 179.7 . . . . ?
C5A C6A C7A C8A -0.5 . . . . ?
S1A C6A C7A C8A 179.4 . . . . ?
C5A C6A C7A S2A -179.8 . . . . ?
S1A C6A C7A S2A 0.1 . . . . ?
C6A C7A C8A O4A -178.4 . . . . ?
S2A C7A C8A O4A 1.0 . . . . ?
C6A C7A C8A N2A 1.2 . . . . ?
S2A C7A C8A N2A -179.4 . . . . ?
N2A C12A C13A C14A 120.5 . . . . ?
O1A C1A N1A C4A 177.5 . . . . ?
C2A C1A N1A C4A -1.4 . . . . ?
O1A C1A N1A C9A -3.5 . . . . ?
C2A C1A N1A C9A 177.6 . . . . ?
O2A C4A N1A C1A 179.6 . . . . ?
C3A C4A N1A C1A 0.3 . . . . ?
O2A C4A N1A C9A 0.6 . . . . ?
C3A C4A N1A C9A -178.6 . . . . ?
O4A C8A N2A C5A 178.2 . . . . ?
C7A C8A N2A C5A -1.5 . . . . ?
O4A C8A N2A C12A 0.1 . . . . ?
C7A C8A N2A C12A -179.6 . . . . ?
O3A C5A N2A C8A -178.6 . . . . ?
C6A C5A N2A C8A 1.2 . . . . ?
O3A C5A N2A C12A -0.6 . . . . ?
C6A C5A N2A C12A 179.3 . . . . ?
C13A C12A N2A C8A 97.7 . . . . ?
C13A C12A N2A C5A -80.2 . . . . ?
C3A C2A S1A C6A 3.7 . . . . ?
C1A C2A S1A C6A -177.9 . . . . ?
C7A C6A S1A C2A -2.8 . . . . ?
C5A C6A S1A C2A 177.1 . . . . ?
C6A C7A S2A C3A 2.0 . . . . ?
C8A C7A S2A C3A -177.2 . . . . ?
C2A C3A S2A C7A -1.0 . . . . ?
C4A C3A S2A C7A -179.8 . . . . ?
C1A N1A C9A C10A -43(4) . . . . ?
C4A N1A C9A C10A 136(4) . . . . ?
N1A C9A C10A C11A -91(9) . . . . ?
C28A C15A C16A C21A 0.5 . . . . ?
Br1A C15A C16A C21A -178.9 . . . . ?
C28A C15A C16A C17A 179.3 . . . . ?
Br1A C15A C16A C17A -0.1 . . . . ?
C15A C16A C17A C18A -178.3 . . . . ?
C21A C16A C17A C18A 0.5 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2 . . . . ?
C18A C19A C20A C21A 0.8 . . . . ?
C19A C20A C21A C22A 178.8 . . . . ?
C19A C20A C21A C16A -0.2 . . . . ?
C15A C16A C21A C20A 178.4 . . . . ?
C17A C16A C21A C20A -0.5 . . . . ?
C15A C16A C21A C22A -0.6 . . . . ?
C17A C16A C21A C22A -179.4 . . . . ?
C20A C21A C22A C23A -179.0 . . . . ?
C16A C21A C22A C23A -0.1 . . . . ?
C21A C22A C23A C28A 2 . . . . ?
C21A C22A C23A C24A 179.1 . . . . ?
C22A C23A C24A C25A -177.8 . . . . ?
C28A C23A C24A C25A 0.4 . . . . ?
C23A C24A C25A C26A 2 . . . . ?
C24A C25A C26A C27A -1.0 . . . . ?
C25A C26A C27A C28A 1.1 . . . . ?
C26A C27A C28A C15A 178.3 . . . . ?
C26A C27A C28A C23A -0.4 . . . . ?
C16A C15A C28A C27A -178.6 . . . . ?
Br1A C15A C28A C27A 0.8 . . . . ?
C16A C15A C28A C23A 0.1 . . . . ?
Br1A C15A C28A C23A 179.6 . . . . ?
C22A C23A C28A C27A 178.0 . . . . ?
C24A C23A C28A C27A -0.3 . . . . ?
C22A C23A C28A C15A -0.8 . . . . ?
C24A C23A C28A C15A -179.1 . . . . ?
O1B C1B C2B C22B -67(4) . . . . ?
N1B C1B C2B C22B 122(3) . . . . ?
O1B C1B C2B C3B 179(4) . . . . ?
N1B C1B C2B C3B 7(4) . . . . ?
O1B C1B C2B S1B 53(4) . . . . ?
N1B C1B C2B S1B -119(3) . . . . ?
C22B C2B C3B C15B -4(3) . . . . ?
C1B C2B C3B C15B 111(3) . . . . ?
S1B C2B C3B C15B -132(2) . . . . ?
C22B C2B C3B C4B -125(3) . . . . ?
C1B C2B C3B C4B -10(3) . . . . ?
S1B C2B C3B C4B 107(3) . . . . ?
C22B C2B C3B S2B 123(2) . . . . ?
C1B C2B C3B S2B -123(2) . . . . ?
S1B C2B C3B S2B -6(3) . . . . ?
C15B C3B C4B O2B 66(5) . . . . ?
C2B C3B C4B O2B -176(4) . . . . ?
S2B C3B C4B O2B -54(4) . . . . ?
C15B C3B C4B N1B -108(3) . . . . ?
C2B C3B C4B N1B 10(4) . . . . ?
S2B C3B C4B N1B 132(3) . . . . ?
O3B C5B C6B C7B 177(5) . . . . ?
N2B C5B C6B C7B -1(4) . . . . ?
O3B C5B C6B S1B 2(7) . . . . ?
N2B C5B C6B S1B -176(3) . . . . ?
C5B C6B C7B C8B 3(4) . . . . ?
S1B C6B C7B C8B 177(3) . . . . ?
C5B C6B C7B S2B -179(3) . . . . ?
S1B C6B C7B S2B -5(5) . . . . ?
C6B C7B C8B O4B 179(4) . . . . ?
S2B C7B C8B O4B 1(6) . . . . ?
C6B C7B C8B N2B -4(4) . . . . ?
S2B C7B C8B N2B 178(3) . . . . ?
C4B C3B C15B C16B 59(3) . . . . ?
C2B C3B C15B C16B -55(3) . . . . ?
S2B C3B C15B C16B 175(2) . . . . ?
C4B C3B C15B C28B 175(2) . . . . ?
C2B C3B C15B C28B 61(3) . . . . ?
S2B C3B C15B C28B -68(3) . . . . ?
C4B C3B C15B Br1B -68(3) . . . . ?
C2B C3B C15B Br1B 178.4(19) . . . . ?
S2B C3B C15B Br1B 49(3) . . . . ?
C3B C15B C16B C17B -113(4) . . . . ?
C28B C15B C16B C17B 132(4) . . . . ?
Br1B C15B C16B C17B 14(5) . . . . ?
C3B C15B C16B C21B 61(3) . . . . ?
C28B C15B C16B C21B -55(3) . . . . ?
Br1B C15B C16B C21B -173(2) . . . . ?
C21B C16B C17B C18B 3(6) . . . . ?
C15B C16B C17B C18B 176(4) . . . . ?
C16B C17B C18B C19B -8(7) . . . . ?
C17B C18B C19B C20B 9(7) . . . . ?
C18B C19B C20B C21B -4(7) . . . . ?
C17B C16B C21B C20B 1(5) . . . . ?
C15B C16B C21B C20B -173(4) . . . . ?
C17B C16B C21B C22B 172(3) . . . . ?
C15B C16B C21B C22B -2(4) . . . . ?
C19B C20B C21B C16B 0(6) . . . . ?
C19B C20B C21B C22B -170(4) . . . . ?
C1B C2B C22B C21B -51(3) . . . . ?
C3B C2B C22B C21B 59(3) . . . . ?
S1B C2B C22B C21B -168(2) . . . . ?
C1B C2B C22B C23B -167(3) . . . . ?
C3B C2B C22B C23B -57(3) . . . . ?
S1B C2B C22B C23B 77(3) . . . . ?
C16B C21B C22B C2B -59(3) . . . . ?
C20B C21B C22B C2B 112(4) . . . . ?
C16B C21B C22B C23B 57(4) . . . . ?
C20B C21B C22B C23B -133(4) . . . . ?
C2B C22B C23B C24B -115(4) . . . . ?
C21B C22B C23B C24B 130(4) . . . . ?
C2B C22B C23B C28B 62(3) . . . . ?
C21B C22B C23B C28B -53(3) . . . . ?
C28B C23B C24B C25B -4(7) . . . . ?
C22B C23B C24B C25B 172(4) . . . . ?
C23B C24B C25B C26B 5(7) . . . . ?
C24B C25B C26B C27B 1(7) . . . . ?
C25B C26B C27B C28B -9(7) . . . . ?
C26B C27B C28B C23B 9(6) . . . . ?
C26B C27B C28B C15B -169(4) . . . . ?
C24B C23B C28B C27B -3(5) . . . . ?
C22B C23B C28B C27B 179(3) . . . . ?
C24B C23B C28B C15B 175(3) . . . . ?
C22B C23B C28B C15B -2(3) . . . . ?
C3B C15B C28B C27B 118(4) . . . . ?
C16B C15B C28B C27B -125(4) . . . . ?
Br1B C15B C28B C27B -3(5) . . . . ?
C3B C15B C28B C23B -60(3) . . . . ?
C16B C15B C28B C23B 57(3) . . . . ?
Br1B C15B C28B C23B 179(2) . . . . ?
C7B C6B S1B C2B -37(3) . . . . ?
C5B C6B S1B C2B 137(3) . . . . ?
C6B C7B S2B C3B 43(3) . . . . ?
C8B C7B S2B C3B -140(3) . . . . ?
C15B C3B S2B C7B 93(2) . . . . ?
C4B C3B S2B C7B -144(2) . . . . ?
C2B C3B S2B C7B -32(3) . . . . ?
O1B C1B N1B C4B -171(5) . . . . ?
C2B C1B N1B C4B -1(5) . . . . ?
O1B C1B N1B C9B 0(8) . . . . ?
C2B C1B N1B C9B 170(3) . . . . ?
O2B C4B N1B C1B -179(5) . . . . ?
C3B C4B N1B C1B -6(5) . . . . ?
O2B C4B N1B C9B 11(8) . . . . ?
C3B C4B N1B C9B -176(4) . . . . ?
C1B N1B C9B C10B 98(5) . . . . ?
C4B N1B C9B C10B -92(5) . . . . ?
N1B C9B C10B C11B 118(6) . . . . ?
O3B C5B N2B C8B -179(5) . . . . ?
C6B C5B N2B C8B -1(5) . . . . ?
O3B C5B N2B C12B 9(7) . . . . ?
C6B C5B N2B C12B -173(3) . . . . ?
O4B C8B N2B C5B -179(4) . . . . ?
C7B C8B N2B C5B 3(5) . . . . ?
O4B C8B N2B C12B -7(7) . . . . ?
C7B C8B N2B C12B 175(3) . . . . ?
C5B N2B C12B C13B -80(4) . . . . ?
C8B N2B C12B C13B 109(4) . . . . ?
N2B C12B C13B C14B 107(5) . . . . ?
O1C C1C C2C C3C -176.8 . . . . ?
N1C C1C C2C C3C 2.0 . . . . ?
O1C C1C C2C S5C 4.5 . . . . ?
N1C C1C C2C S5C -176.7 . . . . ?
C1C C2C C3C C4C -1.9 . . . . ?
S5C C2C C3C C4C 176.7 . . . . ?
C1C C2C C3C S6C 179.3 . . . . ?
S5C C2C C3C S6C -2.2 . . . . ?
C2C C3C C4C O2C -178.2 . . . . ?
S6C C3C C4C O2C 0.8 . . . . ?
C2C C3C C4C N1C 1.0 . . . . ?
S6C C3C C4C N1C -180.0 . . . . ?
O3C C5C C6C C7C 179.5 . . . . ?
N2C C5C C6C C7C -0.4 . . . . ?
O3C C5C C6C S5C -0.5 . . . . ?
N2C C5C C6C S5C 179.7 . . . . ?
C5C C6C C7C C8C -0.5 . . . . ?
S5C C6C C7C C8C 179.4 . . . . ?
C5C C6C C7C S6C -179.8 . . . . ?
S5C C6C C7C S6C 0.1 . . . . ?
C6C C7C C8C O4C -178.4 . . . . ?
S6C C7C C8C O4C 1.0 . . . . ?
C6C C7C C8C N2C 1.2 . . . . ?
S6C C7C C8C N2C -179.4 . . . . ?
N2C C12C C13C C14C -163.9 . . . . ?
O1C C1C N1C C4C 177.5 . . . . ?
C2C C1C N1C C4C -1.4 . . . . ?
O1C C1C N1C C9C -3.5 . . . . ?
C2C C1C N1C C9C 177.6 . . . . ?
O2C C4C N1C C1C 179.6 . . . . ?
C3C C4C N1C C1C 0.3 . . . . ?
O2C C4C N1C C9C 0.6 . . . . ?
C3C C4C N1C C9C -178.6 . . . . ?
O4C C8C N2C C5C 178.2 . . . . ?
C7C C8C N2C C5C -1.5 . . . . ?
O4C C8C N2C C12C 0.1 . . . . ?
C7C C8C N2C C12C -179.6 . . . . ?
O3C C5C N2C C8C -178.6 . . . . ?
C6C C5C N2C C8C 1.2 . . . . ?
O3C C5C N2C C12C -0.6 . . . . ?
C6C C5C N2C C12C 179.3 . . . . ?
C13C C12C N2C C8C -107.8 . . . . ?
C13C C12C N2C C5C 74.4 . . . . ?
C3C C2C S5C C6C 3.7 . . . . ?
C1C C2C S5C C6C -177.9 . . . . ?
C7C C6C S5C C2C -2.8 . . . . ?
C5C C6C S5C C2C 177.1 . . . . ?
C6C C7C S6C C3C 2.0 . . . . ?
C8C C7C S6C C3C -177.2 . . . . ?
C2C C3C S6C C7C -1.1 . . . . ?
C4C C3C S6C C7C -179.8 . . . . ?
C1C N1C C9C C10C 82.0(19) . . . . ?
C4C N1C C9C C10C -99.2(19) . . . . ?
N1C C9C C10C C11C -115(5) . . . . ?
C28C C15C C16C C17C 179.6 . . . . ?
Br1C C15C C16C C17C 0.6 . . . . ?
C28C C15C C16C C21C 0.2 . . . . ?
Br1C C15C C16C C21C -178.7 . . . . ?
C15C C16C C17C C18C -178.6 . . . . ?
C21C C16C C17C C18C 0.8 . . . . ?
C16C C17C C18C C19C -0.2 . . . . ?
C17C C18C C19C C20C -0.2 . . . . ?
C18C C19C C20C C21C -0.1 . . . . ?
C19C C20C C21C C22C 179.3 . . . . ?
C19C C20C C21C C16C 0.7 . . . . ?
C15C C16C C21C C22C -0.3 . . . . ?
C17C C16C C21C C22C -179.7 . . . . ?
C15C C16C C21C C20C 178.4 . . . . ?
C17C C16C C21C C20C -1.0 . . . . ?
C20C C21C C22C C23C -179.0 . . . . ?
C16C C21C C22C C23C -0.4 . . . . ?
C21C C22C C23C C24C 179.8 . . . . ?
C21C C22C C23C C28C 1.1 . . . . ?
C22C C23C C24C C25C -178.2 . . . . ?
C28C C23C C24C C25C 0.5 . . . . ?
C23C C24C C25C C26C 0.4 . . . . ?
C24C C25C C26C C27C -1.2 . . . . ?
C25C C26C C27C C28C 1.0 . . . . ?
C16C C15C C28C C27C -178.6 . . . . ?
Br1C C15C C28C C27C 0.3 . . . . ?
C16C C15C C28C C23C 0.5 . . . . ?
Br1C C15C C28C C23C 179.4 . . . . ?
C26C C27C C28C C15C 179.0 . . . . ?
C26C C27C C28C C23C 0.0 . . . . ?
C22C C23C C28C C15C -1.1 . . . . ?
C24C C23C C28C C15C -179.8 . . . . ?
C22C C23C C28C C27C 178.0 . . . . ?
C24C C23C C28C C27C -0.7 . . . . ?
O1D C1D C2D C22D 50(4) . . . . ?
N1D C1D C2D C22D -123(3) . . . . ?
O1D C1D C2D C3D 164(4) . . . . ?
N1D C1D C2D C3D -9(4) . . . . ?
O1D C1D C2D S5D -70(4) . . . . ?
N1D C1D C2D S5D 117(3) . . . . ?
C22D C2D C3D C15D 4(3) . . . . ?
C1D C2D C3D C15D -111(3) . . . . ?
S5D C2D C3D C15D 132(2) . . . . ?
C22D C2D C3D C4D 125(3) . . . . ?
C1D C2D C3D C4D 10(3) . . . . ?
S5D C2D C3D C4D -107(3) . . . . ?
C22D C2D C3D S6D -121(2) . . . . ?
C1D C2D C3D S6D 123(2) . . . . ?
S5D C2D C3D S6D 6(3) . . . . ?
C15D C3D C4D O2D -65(5) . . . . ?
C2D C3D C4D O2D 177(5) . . . . ?
S6D C3D C4D O2D 55(5) . . . . ?
C15D C3D C4D N1D 109(4) . . . . ?
C2D C3D C4D N1D -8(4) . . . . ?
S6D C3D C4D N1D -131(3) . . . . ?
O3D C5D C6D C7D 178(4) . . . . ?
N2D C5D C6D C7D 4(4) . . . . ?
O3D C5D C6D S5D -8(6) . . . . ?
N2D C5D C6D S5D 178(3) . . . . ?
C5D C6D C7D C8D -1(4) . . . . ?
S5D C6D C7D C8D -175(3) . . . . ?
C5D C6D C7D S6D 178(3) . . . . ?
S5D C6D C7D S6D 4(5) . . . . ?
C6D C7D C8D O4D 179(5) . . . . ?
S6D C7D C8D O4D 0(7) . . . . ?
C6D C7D C8D N2D -2(4) . . . . ?
S6D C7D C8D N2D 179(3) . . . . ?
C4D C3D C15D C16D -60(3) . . . . ?
C2D C3D C15D C16D 55(3) . . . . ?
S6D C3D C15D C16D -176(2) . . . . ?
C4D C3D C15D C28D -176(2) . . . . ?
C2D C3D C15D C28D -62(3) . . . . ?
S6D C3D C15D C28D 67(3) . . . . ?
C4D C3D C15D Br1D 67(3) . . . . ?
C2D C3D C15D Br1D -178(2) . . . . ?
S6D C3D C15D Br1D -49(3) . . . . ?
C3D C15D C16D C17D 112(4) . . . . ?
C28D C15D C16D C17D -133(4) . . . . ?
Br1D C15D C16D C17D -14(5) . . . . ?
C3D C15D C16D C21D -60(4) . . . . ?
C28D C15D C16D C21D 55(4) . . . . ?
Br1D C15D C16D C21D 174(2) . . . . ?
C21D C16D C17D C18D 3(6) . . . . ?
C15D C16D C17D C18D -169(4) . . . . ?
C16D C17D C18D C19D -4(8) . . . . ?
C17D C18D C19D C20D 2(8) . . . . ?
C18D C19D C20D C21D 2(7) . . . . ?
C17D C16D C21D C20D 1(6) . . . . ?
C15D C16D C21D C20D 174(4) . . . . ?
C17D C16D C21D C22D -171(4) . . . . ?
C15D C16D C21D C22D 2(4) . . . . ?
C19D C20D C21D C16D -3(7) . . . . ?
C19D C20D C21D C22D 168(4) . . . . ?
C1D C2D C22D C21D 51(3) . . . . ?
C3D C2D C22D C21D -59(3) . . . . ?
S5D C2D C22D C21D 169(2) . . . . ?
C1D C2D C22D C23D 167(3) . . . . ?
C3D C2D C22D C23D 57(3) . . . . ?
S5D C2D C22D C23D -76(3) . . . . ?
C16D C21D C22D C2D 59(4) . . . . ?
C20D C21D C22D C2D -113(4) . . . . ?
C16D C21D C22D C23D -57(4) . . . . ?
C20D C21D C22D C23D 131(4) . . . . ?
C2D C22D C23D C24D 112(4) . . . . ?
C21D C22D C23D C24D -132(4) . . . . ?
C2D C22D C23D C28D -62(3) . . . . ?
C21D C22D C23D C28D 53(3) . . . . ?
C28D C23D C24D C25D 2(7) . . . . ?
C22D C23D C24D C25D -173(4) . . . . ?
C23D C24D C25D C26D -8(7) . . . . ?
C24D C25D C26D C27D 15(7) . . . . ?
C25D C26D C27D C28D -15(8) . . . . ?
C26D C27D C28D C23D 7(6) . . . . ?
C26D C27D C28D C15D 179(4) . . . . ?
C24D C23D C28D C27D 0(5) . . . . ?
C22D C23D C28D C27D 175(3) . . . . ?
C24D C23D C28D C15D -174(3) . . . . ?
C22D C23D C28D C15D 2(4) . . . . ?
C3D C15D C28D C27D -111(4) . . . . ?
C16D C15D C28D C27D 132(4) . . . . ?
Br1D C15D C28D C27D 8(5) . . . . ?
C3D C15D C28D C23D 61(3) . . . . ?
C16D C15D C28D C23D -57(3) . . . . ?
Br1D C15D C28D C23D 180(2) . . . . ?
C7D C6D S5D C2D 39(3) . . . . ?
C5D C6D S5D C2D -135(3) . . . . ?
C6D C7D S6D C3D -43(3) . . . . ?
C8D C7D S6D C3D 136(3) . . . . ?
C15D C3D S6D C7D -93(2) . . . . ?
C4D C3D S6D C7D 145(2) . . . . ?
C2D C3D S6D C7D 32(3) . . . . ?
O1D C1D N1D C4D -168(5) . . . . ?
C2D C1D N1D C4D 4(5) . . . . ?
O1D C1D N1D C9D 25(7) . . . . ?
C2D C1D N1D C9D -163(4) . . . . ?
O2D C4D N1D C1D 176(6) . . . . ?
C3D C4D N1D C1D 3(5) . . . . ?
O2D C4D N1D C9D -17(8) . . . . ?
C3D C4D N1D C9D 169(4) . . . . ?
C1D N1D C9D C10D -90(5) . . . . ?
C4D N1D C9D C10D 103(5) . . . . ?
N1D C9D C10D C11D -126(7) . . . . ?
O3D C5D N2D C8D -179(5) . . . . ?
C6D C5D N2D C8D -5(4) . . . . ?
O3D C5D N2D C12D -4(7) . . . . ?
C6D C5D N2D C12D 171(3) . . . . ?
O4D C8D N2D C5D -176(5) . . . . ?
C7D C8D N2D C5D 5(5) . . . . ?
O4D C8D N2D C12D 8(7) . . . . ?
C7D C8D N2D C12D -171(3) . . . . ?
C5D N2D C12D C13D 83(4) . . . . ?
C8D N2D C12D C13D -102(4) . . . . ?
N2D C12D C13D C14D -134(4) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.160


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_37days_rxn_p21_refine
_database_code_depnum_ccdc_archive 'CCDC 1409366'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.804(C28 H19 Br N2 O4 S2), 0.196(C14 H10 N2 O4 S2), 0.196(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.8578(11)
_cell_length_b                   14.1427(12)
_cell_length_c                   14.4105(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.053(4)
_cell_angle_gamma                90
_cell_volume                     2461.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5166
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.97

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.880
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.8997
_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            42789
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_av_R_equivalents  0.2129
_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         2.881
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8630
_reflns_number_gt                3971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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)+(0.0902P)²+16.9981P] 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_abs_structure_details 
;
 Flack x determined using 1258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8630
_refine_ls_number_parameters     684
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_ref         0.2969
_refine_ls_wR_factor_gt          0.2351
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.022
_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 -0.075(4) 0.577(3) -0.212(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C2A C -0.050(3) 0.572(3) -0.104(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C3A C 0.061(3) 0.571(3) -0.059(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C4A C 0.114(3) 0.574(4) -0.136(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C5A C -0.127(3) 0.564(3) 0.143(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C6A C -0.074(3) 0.565(2) 0.066(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C7A C 0.037(3) 0.566(3) 0.111(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C8A C 0.062(4) 0.567(4) 0.219(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C12A C -0.054(5) 0.565(4) 0.329(3) 0.082(5) Uiso 0.210(5) 1 d DG U P A 1
H12A H 0.0140 0.5411 0.3792 0.099 Uiso 0.210(5) 1 calc R U P A 1
H12B H -0.1159 0.5225 0.3267 0.099 Uiso 0.210(5) 1 calc R U P A 1
C13A C -0.078(5) 0.662(4) 0.357(3) 0.082(5) Uiso 0.210(5) 1 d DG U P A 1
H13A H -0.0260 0.7106 0.3620 0.099 Uiso 0.210(5) 1 calc R U P A 1
C14A C -0.167(6) 0.683(5) 0.377(4) 0.082(5) Uiso 0.210(5) 1 d DG U P A 1
H14A H -0.2203 0.6350 0.3725 0.099 Uiso 0.210(5) 1 calc R U P A 1
H14B H -0.1781 0.7452 0.3946 0.099 Uiso 0.210(5) 1 calc R U P A 1
N1A N 0.027(4) 0.577(4) -0.226(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
N2A N -0.040(4) 0.565(3) 0.233(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
O1A O -0.165(4) 0.583(4) -0.276(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
O2A O 0.212(4) 0.572(5) -0.123(4) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
O3A O -0.225(4) 0.564(4) 0.130(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
O4A O 0.152(4) 0.570(5) 0.283(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
S1A S -0.159(3) 0.564(3) -0.058(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
S2A S 0.146(3) 0.567(4) 0.065(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C9A C 0.040(5) 0.577(5) -0.322(3) 0.082(5) Uiso 0.210(5) 1 d DG U P A 1
H9A H 0.1179 0.5591 -0.3118 0.099 Uiso 0.210(5) 1 calc R U P A 1
H9B H 0.0321 0.6439 -0.3452 0.099 Uiso 0.210(5) 1 calc R U P A 1
C10A C -0.032(7) 0.519(7) -0.406(8) 0.082(5) Uiso 0.210(5) 1 d D U P A 1
H10A H -0.1093 0.5302 -0.4336 0.099 Uiso 0.210(5) 1 calc R U P A 1
C11A C 0.013(10) 0.453(7) -0.441(8) 0.082(5) Uiso 0.210(5) 1 d D U P A 1
H11A H 0.0902 0.4417 -0.4128 0.099 Uiso 0.210(5) 1 calc R U P A 1
H11B H -0.0316 0.4146 -0.4938 0.099 Uiso 0.210(5) 1 calc R U P A 1
C15A C 0.1307(8) 0.825(2) -0.0517(19) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C16A C 0.0835(17) 0.834(3) -0.151(2) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C17A C 0.143(3) 0.837(4) -0.2188(12) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H17A H 0.2214 0.8308 -0.1945 0.099 Uiso 0.210(5) 1 calc R U P A 1
C18A C 0.091(4) 0.848(6) -0.3135(14) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H18A H 0.1316 0.8495 -0.3579 0.099 Uiso 0.210(5) 1 calc R U P A 1
C19A C -0.024(4) 0.857(6) -0.349(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H19A H -0.0615 0.8655 -0.4177 0.099 Uiso 0.210(5) 1 calc R U P A 1
C20A C -0.084(3) 0.853(6) -0.288(4) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H20A H -0.1625 0.8590 -0.3145 0.099 Uiso 0.210(5) 1 calc R U P A 1
C21A C -0.0337(17) 0.842(4) -0.187(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C22A C -0.0954(9) 0.841(5) -0.124(5) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H22A H -0.1736 0.8463 -0.1514 0.099 Uiso 0.210(5) 1 calc R U P A 1
C23A C -0.0471(16) 0.831(4) -0.026(4) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
C24A C -0.111(3) 0.831(6) 0.039(6) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H24A H -0.1892 0.8352 0.0111 0.099 Uiso 0.210(5) 1 calc R U P A 1
C25A C -0.064(4) 0.824(6) 0.134(5) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H25A H -0.1068 0.8241 0.1765 0.099 Uiso 0.210(5) 1 calc R U P A 1
C26A C 0.052(4) 0.818(6) 0.174(4) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H26A H 0.0867 0.8145 0.2432 0.099 Uiso 0.210(5) 1 calc R U P A 1
C27A C 0.116(3) 0.817(4) 0.115(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
H27A H 0.1945 0.8115 0.1448 0.099 Uiso 0.210(5) 1 calc R U P A 1
C28A C 0.0702(16) 0.824(3) 0.014(3) 0.082(5) Uiso 0.210(5) 1 d G U P A 1
Br1A Br 0.2857(8) 0.8167(15) -0.0021(9) 0.0602(11) Uani 0.210(5) 1 d G . P A 1
C1B C -0.0829(18) 0.6251(17) -0.2152(13) 0.065(4) Uani 0.790(5) 1 d D U P A 2
C2B C -0.0548(12) 0.6589(15) -0.1108(12) 0.055(3) Uani 0.790(5) 1 d D U P A 2
C3B C 0.0758(13) 0.6465(14) -0.0638(12) 0.051(3) Uani 0.790(5) 1 d D U P A 2
C4B C 0.1071(17) 0.5965(16) -0.1432(14) 0.058(4) Uani 0.790(5) 1 d D U P A 2
C5B C -0.1228(16) 0.607(2) 0.1383(16) 0.057(4) Uani 0.790(5) 1 d D U P A 2
C6B C -0.0723(13) 0.5920(19) 0.0626(13) 0.052(3) Uani 0.790(5) 1 d D U P A 2
C7B C 0.0365(13) 0.5877(19) 0.1055(12) 0.049(3) Uani 0.790(5) 1 d D U P A 2
C8B C 0.0659(15) 0.596(2) 0.2123(13) 0.054(4) Uani 0.790(5) 1 d D U P A 2
C15B C 0.1292(11) 0.7486(14) -0.0412(12) 0.044(3) Uani 0.790(5) 1 d D U P A 2
C16B C 0.0880(13) 0.8031(16) -0.1399(13) 0.047(4) Uani 0.790(5) 1 d D U P A 2
C17B C 0.1512(16) 0.836(3) -0.1952(18) 0.050(5) Uani 0.790(5) 1 d D U P A 2
H17B H 0.2293 0.8281 -0.1720 0.060 Uiso 0.790(5) 1 calc R U P A 2
C18B C 0.0976(18) 0.881(3) -0.2845(17) 0.057(5) Uani 0.790(5) 1 d D U P A 2
H18B H 0.1405 0.9038 -0.3217 0.069 Uiso 0.790(5) 1 calc R U P A 2
C19B C -0.0153(18) 0.892(2) -0.3211(17) 0.056(5) Uani 0.790(5) 1 d D U P A 2
H19B H -0.0492 0.9279 -0.3798 0.067 Uiso 0.790(5) 1 calc R U P A 2
C20B C -0.0814(17) 0.851(3) -0.2695(17) 0.056(5) Uani 0.790(5) 1 d D U P A 2
H20B H -0.1598 0.8494 -0.2981 0.067 Uiso 0.790(5) 1 calc R U P A 2
C21B C -0.0281(13) 0.8124(16) -0.1771(14) 0.048(4) Uani 0.790(5) 1 d D U P A 2
C22B C -0.0841(12) 0.7641(15) -0.1138(13) 0.048(3) Uani 0.790(5) 1 d D U P A 2
H22B H -0.1661 0.7736 -0.1414 0.058 Uiso 0.790(5) 1 calc R U P A 2
C23B C -0.0371(12) 0.8016(16) -0.0098(14) 0.045(4) Uani 0.790(5) 1 d D U P A 2
C24B C -0.0959(15) 0.827(3) 0.0511(18) 0.054(5) Uani 0.790(5) 1 d D U P A 2
H24B H -0.1744 0.8233 0.0281 0.065 Uiso 0.790(5) 1 calc R U P A 2
C25B C -0.0397(17) 0.858(3) 0.1436(18) 0.057(5) Uani 0.790(5) 1 d D U P A 2
H25B H -0.0802 0.8817 0.1828 0.068 Uiso 0.790(5) 1 calc R U P A 2
C26B C 0.0744(17) 0.856(3) 0.1830(16) 0.054(5) Uani 0.790(5) 1 d D U P A 2
H26B H 0.1118 0.8800 0.2476 0.065 Uiso 0.790(5) 1 calc R U P A 2
C27B C 0.1337(15) 0.820(2) 0.1274(14) 0.047(5) Uani 0.790(5) 1 d D U P A 2
H27B H 0.2113 0.8106 0.1571 0.056 Uiso 0.790(5) 1 calc R U P A 2
C28B C 0.0816(12) 0.7965(15) 0.0288(13) 0.044(4) Uani 0.790(5) 1 d D U P A 2
O1B O -0.1744(14) 0.629(2) -0.2784(13) 0.079(7) Uani 0.790(5) 1 d D U P A 2
O2B O 0.1972(14) 0.570(2) -0.1382(16) 0.073(6) Uani 0.790(5) 1 d D U P A 2
O3B O -0.2198(12) 0.615(2) 0.1263(15) 0.076(6) Uani 0.790(5) 1 d D U P A 2
O4B O 0.1544(13) 0.6010(19) 0.2782(12) 0.060(6) Uani 0.790(5) 1 d D U P A 2
S1B S -0.1461(7) 0.5879(11) -0.0636(7) 0.059(2) Uani 0.790(5) 1 d D U P A 2
S2B S 0.1327(7) 0.5726(12) 0.0477(7) 0.051(2) Uani 0.790(5) 1 d D U P A 2
Br1B Br 0.2889(3) 0.7451(10) 0.0125(3) 0.0602(11) Uani 0.790(5) 1 d D U P A 2
N1B N 0.0149(17) 0.5919(18) -0.2265(13) 0.068(4) Uani 0.790(5) 1 d D U P A 2
C9B C 0.002(3) 0.536(2) -0.3271(19) 0.065(4) Uani 0.790(5) 1 d D U P A 2
H9C H 0.0630 0.4905 -0.3188 0.079 Uiso 0.790(5) 1 calc R U P A 2
H9D H -0.0701 0.5042 -0.3550 0.079 Uiso 0.790(5) 1 calc R U P A 2
C10B C 0.010(2) 0.6100(19) -0.379(2) 0.061(5) Uani 0.790(5) 1 d D U P A 2
H10B H -0.0360 0.6633 -0.3826 0.073 Uiso 0.790(5) 1 calc R U P A 2
C11B C 0.086(3) 0.612(3) -0.431(2) 0.079(8) Uani 0.790(5) 1 d D U P A 2
H11C H 0.1324 0.5586 -0.4275 0.095 Uiso 0.790(5) 1 calc R U P A 2
H11D H 0.0905 0.6656 -0.4681 0.095 Uiso 0.790(5) 1 calc R U P A 2
N2B N -0.0359(14) 0.6108(18) 0.2272(12) 0.060(4) Uani 0.790(5) 1 d D U P A 2
C12B C -0.051(2) 0.6117(13) 0.3238(16) 0.061(5) Uani 0.790(5) 1 d D U P A 2
H12C H 0.0167 0.5879 0.3751 0.074 Uiso 0.790(5) 1 calc R U P A 2
H12D H -0.1131 0.5690 0.3217 0.074 Uiso 0.790(5) 1 calc R U P A 2
C13B C -0.077(2) 0.7123(14) 0.352(2) 0.072(7) Uani 0.790(5) 1 d D U P A 2
H13B H -0.0221 0.7596 0.3584 0.086 Uiso 0.790(5) 1 calc R U P A 2
C14B C -0.160(2) 0.735(2) 0.365(3) 0.089(9) Uani 0.790(5) 1 d D U P A 2
H14C H -0.2163 0.6897 0.3587 0.107 Uiso 0.790(5) 1 calc R U P A 2
H14D H -0.1694 0.7986 0.3819 0.107 Uiso 0.790(5) 1 calc R U P A 2
C1C C 0.581(4) 0.953(2) 0.715(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C2C C 0.551(3) 0.9455(18) 0.606(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C3C C 0.440(3) 0.9453(19) 0.565(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C4C C 0.392(3) 0.950(2) 0.646(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C5C C 0.614(4) 0.932(4) 0.351(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C6C C 0.566(3) 0.935(3) 0.432(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C7C C 0.455(3) 0.936(3) 0.391(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C8C C 0.425(4) 0.935(4) 0.281(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C12C C 0.534(6) 0.929(6) 0.164(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H12E H 0.4621 0.9447 0.1130 0.099 Uiso 0.182(8) 1 calc R U P B 1
H12F H 0.5904 0.9751 0.1600 0.099 Uiso 0.182(8) 1 calc R U P B 1
C13C C 0.561(6) 0.851(6) 0.156(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H13C H 0.5513 0.8055 0.2012 0.099 Uiso 0.182(8) 1 calc R U P B 1
C14C C 0.600(7) 0.821(7) 0.096(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H14E H 0.6112 0.8632 0.0486 0.099 Uiso 0.182(8) 1 calc R U P B 1
H14F H 0.6185 0.7563 0.0956 0.099 Uiso 0.182(8) 1 calc R U P B 1
N1C N 0.481(4) 0.954(2) 0.734(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
N2C N 0.525(5) 0.931(4) 0.263(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
O1C O 0.672(4) 0.959(3) 0.776(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
O2C O 0.295(4) 0.948(3) 0.637(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
O3C O 0.711(4) 0.931(5) 0.360(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
O4C O 0.334(4) 0.937(5) 0.220(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
S5C S 0.655(3) 0.936(3) 0.554(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
S6C S 0.351(3) 0.939(3) 0.442(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C9C C 0.473(5) 0.957(3) 0.832(3) 0.082(5) Uiso 0.182(8) 1 d DG U P B 1
H9E H 0.5212 0.9061 0.8717 0.099 Uiso 0.182(8) 1 calc R U P B 1
H9F H 0.3960 0.9400 0.8255 0.099 Uiso 0.182(8) 1 calc R U P B 1
C10C C 0.502(5) 1.048(3) 0.894(4) 0.082(5) Uiso 0.182(8) 1 d D U P B 1
H10C H 0.4481 1.0970 0.8793 0.099 Uiso 0.182(8) 1 calc R U P B 1
C11C C 0.588(5) 1.062(5) 0.960(5) 0.082(5) Uiso 0.182(8) 1 d D U P B 1
H11E H 0.6436 1.0152 0.9770 0.099 Uiso 0.182(8) 1 calc R U P B 1
H11F H 0.5994 1.1205 0.9948 0.099 Uiso 0.182(8) 1 calc R U P B 1
C15C C 0.3697(14) 0.684(2) 0.554(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C16C C 0.424(2) 0.676(3) 0.656(2) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C17C C 0.370(3) 0.673(5) 0.7275(16) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H17C H 0.2910 0.6763 0.7059 0.099 Uiso 0.182(8) 1 calc R U P B 1
C18C C 0.428(5) 0.666(7) 0.8257(18) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H18C H 0.3894 0.6651 0.8716 0.099 Uiso 0.182(8) 1 calc R U P B 1
C19C C 0.545(5) 0.661(7) 0.861(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H19C H 0.5852 0.6567 0.9295 0.099 Uiso 0.182(8) 1 calc R U P B 1
C20C C 0.600(3) 0.663(6) 0.796(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H20C H 0.6788 0.6592 0.8200 0.099 Uiso 0.182(8) 1 calc R U P B 1
C21C C 0.543(2) 0.669(5) 0.692(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C22C C 0.5994(14) 0.672(5) 0.625(5) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H22C H 0.6780 0.6680 0.6496 0.099 Uiso 0.182(8) 1 calc R U P B 1
C23C C 0.544(2) 0.680(5) 0.525(5) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C24C C 0.604(3) 0.683(7) 0.457(6) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H24C H 0.6820 0.6771 0.4817 0.099 Uiso 0.182(8) 1 calc R U P B 1
C25C C 0.550(5) 0.693(8) 0.359(5) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H25C H 0.5914 0.6942 0.3152 0.099 Uiso 0.182(8) 1 calc R U P B 1
C26C C 0.433(5) 0.702(7) 0.321(4) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H26C H 0.3964 0.7102 0.2521 0.099 Uiso 0.182(8) 1 calc R U P B 1
C27C C 0.373(3) 0.698(5) 0.383(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
H27C H 0.2948 0.7034 0.3559 0.099 Uiso 0.182(8) 1 calc R U P B 1
C28C C 0.426(2) 0.687(4) 0.486(3) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
Br1C Br 0.2129(13) 0.6955(17) 0.5060(13) 0.082(5) Uiso 0.182(8) 1 d G U P B 1
C1D C 0.5870(19) 0.9321(17) 0.7158(13) 0.091(14) Uani 0.818(8) 1 d D . P B 2
C2D C 0.5580(12) 0.8987(15) 0.6112(12) 0.059(8) Uani 0.818(8) 1 d D . P B 2
C3D C 0.4277(13) 0.9126(15) 0.5647(12) 0.065(8) Uani 0.818(8) 1 d D . P B 2
C4D C 0.3976(17) 0.9625(19) 0.6445(15) 0.083(9) Uani 0.818(8) 1 d D U P B 2
C5D C 0.6263(16) 0.950(2) 0.3615(17) 0.070(10) Uani 0.818(8) 1 d D . P B 2
C6D C 0.5760(13) 0.9636(18) 0.4374(12) 0.058(9) Uani 0.818(8) 1 d D . P B 2
C7D C 0.4672(13) 0.9689(19) 0.3946(12) 0.052(7) Uani 0.818(8) 1 d D . P B 2
C8D C 0.4370(15) 0.955(2) 0.2883(13) 0.053(8) Uani 0.818(8) 1 d D . P B 2
C15D C 0.3723(11) 0.8112(15) 0.5409(12) 0.068(9) Uani 0.818(8) 1 d D . P B 2
C16D C 0.4121(13) 0.7550(17) 0.6384(13) 0.072(9) Uani 0.818(8) 1 d D . P B 2
C17D C 0.3486(18) 0.722(3) 0.693(2) 0.082(12) Uani 0.818(8) 1 d D . P B 2
H17D H 0.2702 0.7272 0.6685 0.099 Uiso 0.818(8) 1 calc R U P B 2
C18D C 0.402(2) 0.682(3) 0.785(2) 0.078(11) Uani 0.818(8) 1 d D . P B 2
H18D H 0.3594 0.6559 0.8209 0.094 Uiso 0.818(8) 1 calc R U P B 2
C19D C 0.516(2) 0.678(3) 0.8257(19) 0.096(15) Uani 0.818(8) 1 d D . P B 2
H19D H 0.5516 0.6626 0.8935 0.115 Uiso 0.818(8) 1 calc R U P B 2
C20D C 0.5794(17) 0.697(2) 0.7629(18) 0.061(9) Uani 0.818(8) 1 d D . P B 2
H20D H 0.6543 0.6767 0.7807 0.073 Uiso 0.818(8) 1 calc R U P B 2
C21D C 0.5281(13) 0.7450(17) 0.6759(13) 0.061(8) Uani 0.818(8) 1 d D . P B 2
C22D C 0.5854(12) 0.7932(15) 0.6136(13) 0.059(8) Uani 0.818(8) 1 d D . P B 2
H22D H 0.6672 0.7825 0.6412 0.071 Uiso 0.818(8) 1 calc R U P B 2
C23D C 0.5376(13) 0.7565(17) 0.5092(14) 0.062(8) Uani 0.818(8) 1 d D . P B 2
C24D C 0.5954(15) 0.719(2) 0.4522(19) 0.055(10) Uani 0.818(8) 1 d D . P B 2
H24D H 0.6726 0.7075 0.4802 0.066 Uiso 0.818(8) 1 calc R U P B 2
C25D C 0.540(2) 0.700(3) 0.3560(19) 0.068(10) Uani 0.818(8) 1 d D . P B 2
H25D H 0.5803 0.6801 0.3153 0.081 Uiso 0.818(8) 1 calc R U P B 2
C26D C 0.426(2) 0.708(3) 0.3148(17) 0.076(12) Uani 0.818(8) 1 d D . P B 2
H26D H 0.3896 0.6949 0.2466 0.091 Uiso 0.818(8) 1 calc R U P B 2
C27D C 0.3659(19) 0.734(2) 0.3738(16) 0.080(12) Uani 0.818(8) 1 d D . P B 2
H27D H 0.2874 0.7318 0.3481 0.095 Uiso 0.818(8) 1 calc R U P B 2
C28D C 0.4192(13) 0.7639(16) 0.4702(12) 0.060(8) Uani 0.818(8) 1 d D . P B 2
O1D O 0.6788(16) 0.926(2) 0.7783(13) 0.103(11) Uani 0.818(8) 1 d D . P B 2
O2D O 0.3094(16) 0.995(2) 0.6387(16) 0.098(9) Uani 0.818(8) 1 d D U P B 2
O3D O 0.7235(13) 0.949(2) 0.3719(17) 0.098(10) Uani 0.818(8) 1 d D . P B 2
O4D O 0.3486(13) 0.957(2) 0.2222(11) 0.065(7) Uani 0.818(8) 1 d D . P B 2
S5D S 0.6489(7) 0.9700(11) 0.5637(7) 0.085(4) Uani 0.818(8) 1 d D . P B 2
S6D S 0.3714(6) 0.9858(11) 0.4525(6) 0.058(3) Uani 0.818(8) 1 d D . P B 2
Br1D Br 0.2130(3) 0.8199(10) 0.4867(3) 0.0808(15) Uani 0.818(8) 1 d D . P B 2
N1D N 0.4897(19) 0.965(3) 0.7284(16) 0.153(19) Uani 0.818(8) 1 d D . P B 2
C9D C 0.505(4) 1.024(5) 0.827(3) 0.34(4) Uiso 0.818(8) 1 d D U P B 2
H9G H 0.5817 1.0465 0.8597 0.406 Uiso 0.818(8) 1 calc R U P B 2
H9H H 0.4530 1.0785 0.8152 0.406 Uiso 0.818(8) 1 calc R U P B 2
C10D C 0.478(7) 0.957(6) 0.877(4) 0.34(4) Uiso 0.818(8) 1 d D U P B 2
H10D H 0.5264 0.9037 0.8984 0.406 Uiso 0.818(8) 1 calc R U P B 2
C11D C 0.380(7) 0.961(8) 0.899(7) 0.34(4) Uiso 0.818(8) 1 d D U P B 2
H11G H 0.3313 1.0135 0.8777 0.406 Uiso 0.818(8) 1 calc R U P B 2
H11H H 0.3615 0.9112 0.9351 0.406 Uiso 0.818(8) 1 calc R U P B 2
N2D N 0.5392(15) 0.948(2) 0.2727(12) 0.062(7) Uani 0.818(8) 1 d D . P B 2
C12D C 0.554(3) 0.935(2) 0.1765(17) 0.102(12) Uani 0.818(8) 1 d D U P B 2
H12G H 0.6128 0.9777 0.1721 0.123 Uiso 0.818(8) 1 calc R U P B 2
H12H H 0.4841 0.9522 0.1229 0.123 Uiso 0.818(8) 1 calc R U P B 2
C13D C 0.584(4) 0.832(2) 0.162(3) 0.113(12) Uani 0.818(8) 1 d D U P B 2
H13D H 0.5715 0.7859 0.2050 0.135 Uiso 0.818(8) 1 calc R U P B 2
C14D C 0.622(5) 0.805(3) 0.102(4) 0.18(3) Uiso 0.818(8) 1 d D . P B 2
H14G H 0.6360 0.8483 0.0576 0.220 Uiso 0.818(8) 1 calc R U P B 2
H14H H 0.6381 0.7396 0.0989 0.220 Uiso 0.818(8) 1 calc R U 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
C1A O1A 1.2086 . ?
C1A N1A 1.4027 . ?
C1A C2A 1.4804 . ?
C2A C3A 1.3513 . ?
C2A S1A 1.7447 . ?
C3A C4A 1.4903 . ?
C3A S2A 1.7426 . ?
C4A O2A 1.2130 . ?
C4A N1A 1.3853 . ?
C5A O3A 1.2178 . ?
C5A N2A 1.3865 . ?
C5A C6A 1.4876 . ?
C6A C7A 1.3494 . ?
C6A S1A 1.7386 . ?
C7A C8A 1.4819 . ?
C7A S2A 1.7451 . ?
C8A O4A 1.2093 . ?
C8A N2A 1.3944 . ?
C12A N2A 1.4568 . ?
C12A C13A 1.4896 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2907 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.4544 . ?
C9A C10A 1.50(3) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.28(3) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3520 . ?
C15A C28A 1.4141 . ?
C15A Br1A 1.8769 . ?
C16A C21A 1.4209 . ?
C16A C17A 1.4361 . ?
C17A C18A 1.3061 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.4013 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3599 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3753 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3979 . ?
C22A C23A 1.3437 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.4217 . ?
C23A C24A 1.4360 . ?
C24A C25A 1.3065 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3983 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3746 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3755 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.217(19) . ?
C1B N1B 1.40(2) . ?
C1B C2B 1.50(2) . ?
C2B C22B 1.53(2) . ?
C2B C3B 1.59(2) . ?
C2B S1B 1.843(17) . ?
C3B C4B 1.51(2) . ?
C3B C15B 1.58(2) . ?
C3B S2B 1.846(15) . ?
C4B O2B 1.198(19) . ?
C4B N1B 1.37(2) . ?
C5B O3B 1.206(18) . ?
C5B N2B 1.38(2) . ?
C5B C6B 1.46(2) . ?
C6B C7B 1.323(19) . ?
C6B S1B 1.740(15) . ?
C7B C8B 1.46(2) . ?
C7B S2B 1.725(16) . ?
C8B O4B 1.208(16) . ?
C8B N2B 1.41(2) . ?
C15B C28B 1.51(2) . ?
C15B C16B 1.54(2) . ?
C15B Br1B 1.931(13) . ?
C16B C17B 1.40(2) . ?
C16B C21B 1.41(2) . ?
C17B C18B 1.38(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.37(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.43(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.38(2) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.51(2) . ?
C22B C23B 1.51(2) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.39(2) . ?
C23B C28B 1.436(19) . ?
C24B C25B 1.35(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.38(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.38(2) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.39(2) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.61(3) . ?
C9B C10B 1.31(3) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.41(4) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N2B C12B 1.47(2) . ?
C12B C13B 1.54(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.19(3) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C1C O1C 1.2027 . ?
C1C N1C 1.3985 . ?
C1C C2C 1.4883 . ?
C2C C3C 1.3421 . ?
C2C S5C 1.7448 . ?
C3C C4C 1.4976 . ?
C3C S6C 1.7441 . ?
C4C O2C 1.2062 . ?
C4C N1C 1.3824 . ?
C5C O3C 1.2110 . ?
C5C N2C 1.3836 . ?
C5C C6C 1.4947 . ?
C6C C7C 1.3402 . ?
C6C S5C 1.7399 . ?
C7C C8C 1.4898 . ?
C7C S6C 1.7450 . ?
C8C O4C 1.2031 . ?
C8C N2C 1.3901 . ?
C12C C13C 1.1880 . ?
C12C N2C 1.4661 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.2109 . ?
C13C H13C 0.9500 . ?
C14C H14E 0.9500 . ?
C14C H14F 0.9500 . ?
N1C C9C 1.4637 . ?
C9C C10C 1.54(2) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.19(3) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C15C C16C 1.3986 . ?
C15C C28C 1.4070 . ?
C15C Br1C 1.8994 . ?
C16C C17C 1.4255 . ?
C16C C21C 1.4424 . ?
C17C C18C 1.3581 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.4222 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.3499 . ?
C19C H19C 0.9500 . ?
C20C C21C 1.4233 . ?
C20C H20C 0.9500 . ?
C21C C22C 1.3923 . ?
C22C C23C 1.3859 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.4274 . ?
C23C C28C 1.4366 . ?
C24C C25C 1.3525 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.4220 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.3630 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.4165 . ?
C27C H27C 0.9500 . ?
C1D O1D 1.218(19) . ?
C1D N1D 1.40(2) . ?
C1D C2D 1.50(2) . ?
C2D C22D 1.53(2) . ?
C2D C3D 1.59(2) . ?
C2D S5D 1.844(17) . ?
C3D C4D 1.51(2) . ?
C3D C15D 1.59(2) . ?
C3D S6D 1.845(16) . ?
C4D O2D 1.196(19) . ?
C4D N1D 1.37(2) . ?
C5D O3D 1.207(18) . ?
C5D N2D 1.38(2) . ?
C5D C6D 1.46(2) . ?
C6D C7D 1.324(19) . ?
C6D S5D 1.740(15) . ?
C7D C8D 1.46(2) . ?
C7D S6D 1.724(16) . ?
C8D O4D 1.208(16) . ?
C8D N2D 1.41(2) . ?
C15D C28D 1.51(2) . ?
C15D C16D 1.54(2) . ?
C15D Br1D 1.930(13) . ?
C16D C17D 1.40(2) . ?
C16D C21D 1.41(2) . ?
C17D C18D 1.39(2) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.38(2) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.44(2) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.38(2) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.51(2) . ?
C22D C23D 1.51(2) . ?
C22D H22D 1.0000 . ?
C23D C24D 1.39(2) . ?
C23D C28D 1.435(19) . ?
C24D C25D 1.35(2) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.38(2) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.38(2) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.39(2) . ?
C27D H27D 0.9500 . ?
N1D C9D 1.61(3) . ?
C9D C10D 1.31(3) . ?
C9D H9G 0.9900 . ?
C9D H9H 0.9900 . ?
C10D C11D 1.41(4) . ?
C10D H10D 0.9500 . ?
C11D H11G 0.9500 . ?
C11D H11H 0.9500 . ?
N2D C12D 1.47(2) . ?
C12D C13D 1.54(2) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.19(3) . ?
C13D H13D 0.9500 . ?
C14D H14G 0.9500 . ?
C14D H14H 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 126.6 . . ?
O1A C1A C2A 127.9 . . ?
N1A C1A C2A 105.5 . . ?
C3A C2A C1A 108.9 . . ?
C3A C2A S1A 132.0 . . ?
C1A C2A S1A 119.2 . . ?
C2A C3A C4A 108.5 . . ?
C2A C3A S2A 132.8 . . ?
C4A C3A S2A 118.7 . . ?
O2A C4A N1A 127.2 . . ?
O2A C4A C3A 127.0 . . ?
N1A C4A C3A 105.8 . . ?
O3A C5A N2A 127.2 . . ?
O3A C5A C6A 126.9 . . ?
N2A C5A C6A 105.9 . . ?
C7A C6A C5A 108.4 . . ?
C7A C6A S1A 132.9 . . ?
C5A C6A S1A 118.7 . . ?
C6A C7A C8A 108.8 . . ?
C6A C7A S2A 132.1 . . ?
C8A C7A S2A 119.1 . . ?
O4A C8A N2A 126.6 . . ?
O4A C8A C7A 127.7 . . ?
N2A C8A C7A 105.7 . . ?
N2A C12A C13A 112.1 . . ?
N2A C12A H12A 109.2 . . ?
C13A C12A H12A 109.2 . . ?
N2A C12A H12B 109.2 . . ?
C13A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C14A C13A C12A 123.3 . . ?
C14A C13A H13A 118.4 . . ?
C12A C13A H13A 118.4 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 111.3 . . ?
C4A N1A C9A 124.9 . . ?
C1A N1A C9A 123.8 . . ?
C5A N2A C8A 111.3 . . ?
C5A N2A C12A 124.4 . . ?
C8A N2A C12A 124.3 . . ?
C6A S1A C2A 95.1 . . ?
C3A S2A C7A 95.0 . . ?
N1A C9A C10A 122(6) . . ?
N1A C9A H9A 106.9 . . ?
C10A C9A H9A 106.9 . . ?
N1A C9A H9B 106.9 . . ?
C10A C9A H9B 106.9 . . ?
H9A C9A H9B 106.7 . . ?
C11A C10A C9A 119(5) . . ?
C11A C10A H10A 120.7 . . ?
C9A C10A H10A 120.7 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 123.8 . . ?
C16A C15A Br1A 116.2 . . ?
C28A C15A Br1A 120.0 . . ?
C15A C16A C21A 115.6 . . ?
C15A C16A C17A 124.9 . . ?
C21A C16A C17A 119.4 . . ?
C18A C17A C16A 121.1 . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 119.1 . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C20A C19A C18A 121.9 . . ?
C20A C19A H19A 119.0 . . ?
C18A C19A H19A 119.0 . . ?
C19A C20A C21A 121.2 . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A C22A 121.1 . . ?
C20A C21A C16A 117.2 . . ?
C22A C21A C16A 121.7 . . ?
C23A C22A C21A 121.8 . . ?
C23A C22A H22A 119.1 . . ?
C21A C22A H22A 119.1 . . ?
C22A C23A C28A 118.3 . . ?
C22A C23A C24A 121.5 . . ?
C28A C23A C24A 120.2 . . ?
C25A C24A C23A 121.6 . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 118.3 . . ?
C24A C25A H25A 120.9 . . ?
C26A C25A H25A 120.9 . . ?
C27A C26A C25A 122.4 . . ?
C27A C26A H26A 118.8 . . ?
C25A C26A H26A 118.8 . . ?
C26A C27A C28A 121.2 . . ?
C26A C27A H27A 119.4 . . ?
C28A C27A H27A 119.4 . . ?
C27A C28A C15A 124.9 . . ?
C27A C28A C23A 116.4 . . ?
C15A C28A C23A 118.8 . . ?
O1B C1B N1B 127.0(18) . . ?
O1B C1B C2B 125.2(19) . . ?
N1B C1B C2B 107.8(14) . . ?
C1B C2B C22B 108.0(12) . . ?
C1B C2B C3B 104.4(14) . . ?
C22B C2B C3B 109.4(11) . . ?
C1B C2B S1B 103.4(11) . . ?
C22B C2B S1B 111.0(11) . . ?
C3B C2B S1B 119.7(11) . . ?
C4B C3B C15B 111.9(14) . . ?
C4B C3B C2B 104.2(13) . . ?
C15B C3B C2B 107.9(11) . . ?
C4B C3B S2B 105.4(11) . . ?
C15B C3B S2B 108.8(10) . . ?
C2B C3B S2B 118.6(12) . . ?
O2B C4B N1B 124.5(18) . . ?
O2B C4B C3B 127.3(17) . . ?
N1B C4B C3B 108.1(15) . . ?
O3B C5B N2B 126.7(19) . . ?
O3B C5B C6B 127.5(18) . . ?
N2B C5B C6B 105.8(14) . . ?
C7B C6B C5B 109.0(14) . . ?
C7B C6B S1B 126.7(15) . . ?
C5B C6B S1B 124.2(12) . . ?
C6B C7B C8B 109.8(15) . . ?
C6B C7B S2B 126.8(13) . . ?
C8B C7B S2B 123.4(11) . . ?
O4B C8B N2B 123.1(16) . . ?
O4B C8B C7B 131.8(16) . . ?
N2B C8B C7B 104.7(13) . . ?
C28B C15B C16B 107.6(12) . . ?
C28B C15B C3B 107.5(12) . . ?
C16B C15B C3B 106.1(11) . . ?
C28B C15B Br1B 111.3(10) . . ?
C16B C15B Br1B 111.3(10) . . ?
C3B C15B Br1B 112.7(10) . . ?
C17B C16B C21B 119.9(15) . . ?
C17B C16B C15B 127.5(14) . . ?
C21B C16B C15B 112.4(14) . . ?
C18B C17B C16B 118.7(16) . . ?
C18B C17B H17B 120.7 . . ?
C16B C17B H17B 120.7 . . ?
C19B C18B C17B 122.4(17) . . ?
C19B C18B H18B 118.8 . . ?
C17B C18B H18B 118.8 . . ?
C18B C19B C20B 119.0(16) . . ?
C18B C19B H19B 120.5 . . ?
C20B C19B H19B 120.5 . . ?
C21B C20B C19B 118.4(16) . . ?
C21B C20B H20B 120.8 . . ?
C19B C20B H20B 120.8 . . ?
C20B C21B C16B 120.9(16) . . ?
C20B C21B C22B 125.4(14) . . ?
C16B C21B C22B 113.1(13) . . ?
C21B C22B C23B 109.4(12) . . ?
C21B C22B C2B 107.1(13) . . ?
C23B C22B C2B 107.6(12) . . ?
C21B C22B H22B 110.9 . . ?
C23B C22B H22B 110.9 . . ?
C2B C22B H22B 110.9 . . ?
C24B C23B C28B 120.4(14) . . ?
C24B C23B C22B 127.0(14) . . ?
C28B C23B C22B 112.1(13) . . ?
C25B C24B C23B 119.0(15) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 120.5 . . ?
C24B C25B C26B 122.2(17) . . ?
C24B C25B H25B 118.9 . . ?
C26B C25B H25B 118.9 . . ?
C25B C26B C27B 119.2(16) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B H26B 120.4 . . ?
C26B C27B C28B 121.0(16) . . ?
C26B C27B H27B 119.5 . . ?
C28B C27B H27B 119.5 . . ?
C27B C28B C23B 117.4(15) . . ?
C27B C28B C15B 128.9(14) . . ?
C23B C28B C15B 112.7(12) . . ?
C6B S1B C2B 100.4(8) . . ?
C7B S2B C3B 102.4(8) . . ?
C4B N1B C1B 115.0(16) . . ?
C4B N1B C9B 127.1(18) . . ?
C1B N1B C9B 116.8(17) . . ?
C10B C9B N1B 97(2) . . ?
C10B C9B H9C 112.3 . . ?
N1B C9B H9C 112.3 . . ?
C10B C9B H9D 112.3 . . ?
N1B C9B H9D 112.3 . . ?
H9C C9B H9D 109.9 . . ?
C9B C10B C11B 121(3) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
C5B N2B C8B 110.5(14) . . ?
C5B N2B C12B 123.3(16) . . ?
C8B N2B C12B 125.3(15) . . ?
N2B C12B C13B 111.3(15) . . ?
N2B C12B H12C 109.4 . . ?
C13B C12B H12C 109.4 . . ?
N2B C12B H12D 109.4 . . ?
C13B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
C14B C13B C12B 125(2) . . ?
C14B C13B H13B 117.6 . . ?
C12B C13B H13B 117.6 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
O1C C1C N1C 126.0 . . ?
O1C C1C C2C 127.9 . . ?
N1C C1C C2C 106.1 . . ?
C3C C2C C1C 108.7 . . ?
C3C C2C S5C 131.6 . . ?
C1C C2C S5C 119.7 . . ?
C2C C3C C4C 108.2 . . ?
C2C C3C S6C 132.5 . . ?
C4C C3C S6C 119.3 . . ?
O2C C4C N1C 126.6 . . ?
O2C C4C C3C 127.0 . . ?
N1C C4C C3C 106.4 . . ?
O3C C5C N2C 126.7 . . ?
O3C C5C C6C 126.9 . . ?
N2C C5C C6C 106.5 . . ?
C7C C6C C5C 108.1 . . ?
C7C C6C S5C 132.6 . . ?
C5C C6C S5C 119.3 . . ?
C6C C7C C8C 108.6 . . ?
C6C C7C S6C 131.7 . . ?
C8C C7C S6C 119.7 . . ?
O4C C8C N2C 126.0 . . ?
O4C C8C C7C 127.8 . . ?
N2C C8C C7C 106.2 . . ?
C13C C12C N2C 103.8 . . ?
C13C C12C H12E 111.0 . . ?
N2C C12C H12E 111.0 . . ?
C13C C12C H12F 111.0 . . ?
N2C C12C H12F 111.0 . . ?
H12E C12C H12F 109.0 . . ?
C12C C13C C14C 127.1 . . ?
C12C C13C H13C 116.5 . . ?
C14C C13C H13C 116.5 . . ?
C13C C14C H14E 120.0 . . ?
C13C C14C H14F 120.0 . . ?
H14E C14C H14F 120.0 . . ?
C4C N1C C1C 110.6 . . ?
C4C N1C C9C 125.2 . . ?
C1C N1C C9C 124.1 . . ?
C5C N2C C8C 110.6 . . ?
C5C N2C C12C 124.8 . . ?
C8C N2C C12C 124.6 . . ?
C6C S5C C2C 95.8 . . ?
C3C S6C C7C 95.7 . . ?
N1C C9C C10C 120(4) . . ?
N1C C9C H9E 107.2 . . ?
C10C C9C H9E 107.2 . . ?
N1C C9C H9F 107.2 . . ?
C10C C9C H9F 107.2 . . ?
H9E C9C H9F 106.9 . . ?
C11C C10C C9C 125(2) . . ?
C11C C10C H10C 117.6 . . ?
C9C C10C H10C 117.6 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C16C C15C C28C 123.3 . . ?
C16C C15C Br1C 118.4 . . ?
C28C C15C Br1C 118.3 . . ?
C15C C16C C17C 124.7 . . ?
C15C C16C C21C 117.9 . . ?
C17C C16C C21C 117.4 . . ?
C18C C17C C16C 121.5 . . ?
C18C C17C H17C 119.3 . . ?
C16C C17C H17C 119.3 . . ?
C17C C18C C19C 120.8 . . ?
C17C C18C H18C 119.6 . . ?
C19C C18C H18C 119.6 . . ?
C20C C19C C18C 119.9 . . ?
C20C C19C H19C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C19C C20C C21C 121.4 . . ?
C19C C20C H20C 119.3 . . ?
C21C C20C H20C 119.3 . . ?
C22C C21C C20C 121.4 . . ?
C22C C21C C16C 119.4 . . ?
C20C C21C C16C 119.1 . . ?
C23C C22C C21C 121.8 . . ?
C23C C22C H22C 119.1 . . ?
C21C C22C H22C 119.1 . . ?
C22C C23C C24C 121.1 . . ?
C22C C23C C28C 120.4 . . ?
C24C C23C C28C 118.5 . . ?
C25C C24C C23C 121.3 . . ?
C25C C24C H24C 119.3 . . ?
C23C C24C H24C 119.3 . . ?
C24C C25C C26C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C27C C26C C25C 120.6 . . ?
C27C C26C H26C 119.7 . . ?
C25C C26C H26C 119.7 . . ?
C26C C27C C28C 121.1 . . ?
C26C C27C H27C 119.5 . . ?
C28C C27C H27C 119.5 . . ?
C15C C28C C27C 124.4 . . ?
C15C C28C C23C 117.2 . . ?
C27C C28C C23C 118.5 . . ?
O1D C1D N1D 127.6(18) . . ?
O1D C1D C2D 124.3(19) . . ?
N1D C1D C2D 108.0(14) . . ?
C1D C2D C22D 108.0(12) . . ?
C1D C2D C3D 104.4(14) . . ?
C22D C2D C3D 109.3(11) . . ?
C1D C2D S5D 103.4(11) . . ?
C22D C2D S5D 111.8(12) . . ?
C3D C2D S5D 119.1(11) . . ?
C4D C3D C15D 112.0(15) . . ?
C4D C3D C2D 104.2(13) . . ?
C15D C3D C2D 108.1(11) . . ?
C4D C3D S6D 106.2(11) . . ?
C15D C3D S6D 107.8(10) . . ?
C2D C3D S6D 118.6(12) . . ?
O2D C4D N1D 124.3(18) . . ?
O2D C4D C3D 127.4(17) . . ?
N1D C4D C3D 108.2(15) . . ?
O3D C5D N2D 126.2(19) . . ?
O3D C5D C6D 127.9(18) . . ?
N2D C5D C6D 105.7(13) . . ?
C7D C6D C5D 109.1(14) . . ?
C7D C6D S5D 126.1(15) . . ?
C5D C6D S5D 124.8(12) . . ?
C6D C7D C8D 109.8(15) . . ?
C6D C7D S6D 126.7(13) . . ?
C8D C7D S6D 123.4(11) . . ?
O4D C8D N2D 123.5(16) . . ?
O4D C8D C7D 131.7(16) . . ?
N2D C8D C7D 104.5(13) . . ?
C28D C15D C16D 107.6(13) . . ?
C28D C15D C3D 107.1(12) . . ?
C16D C15D C3D 106.6(12) . . ?
C28D C15D Br1D 111.7(10) . . ?
C16D C15D Br1D 112.1(11) . . ?
C3D C15D Br1D 111.5(10) . . ?
C17D C16D C21D 119.8(15) . . ?
C17D C16D C15D 127.8(14) . . ?
C21D C16D C15D 112.2(14) . . ?
C18D C17D C16D 118.6(16) . . ?
C18D C17D H17D 120.7 . . ?
C16D C17D H17D 120.7 . . ?
C19D C18D C17D 122.3(18) . . ?
C19D C18D H18D 118.9 . . ?
C17D C18D H18D 118.9 . . ?
C18D C19D C20D 118.2(17) . . ?
C18D C19D H19D 120.9 . . ?
C20D C19D H19D 120.9 . . ?
C21D C20D C19D 117.9(16) . . ?
C21D C20D H20D 121.1 . . ?
C19D C20D H20D 121.1 . . ?
C20D C21D C16D 120.7(15) . . ?
C20D C21D C22D 125.9(14) . . ?
C16D C21D C22D 113.4(13) . . ?
C21D C22D C23D 108.9(12) . . ?
C21D C22D C2D 107.4(13) . . ?
C23D C22D C2D 107.5(12) . . ?
C21D C22D H22D 111.0 . . ?
C23D C22D H22D 111.0 . . ?
C2D C22D H22D 111.0 . . ?
C24D C23D C28D 120.5(14) . . ?
C24D C23D C22D 127.2(14) . . ?
C28D C23D C22D 112.3(14) . . ?
C25D C24D C23D 118.8(15) . . ?
C25D C24D H24D 120.6 . . ?
C23D C24D H24D 120.6 . . ?
C24D C25D C26D 122.3(17) . . ?
C24D C25D H25D 118.8 . . ?
C26D C25D H25D 118.8 . . ?
C25D C26D C27D 119.3(16) . . ?
C25D C26D H26D 120.3 . . ?
C27D C26D H26D 120.3 . . ?
C26D C27D C28D 120.6(16) . . ?
C26D C27D H27D 119.7 . . ?
C28D C27D H27D 119.7 . . ?
C27D C28D C23D 117.6(15) . . ?
C27D C28D C15D 129.6(15) . . ?
C23D C28D C15D 112.6(12) . . ?
C6D S5D C2D 100.2(7) . . ?
C7D S6D C3D 102.5(8) . . ?
C4D N1D C1D 114.7(16) . . ?
C4D N1D C9D 127(2) . . ?
C1D N1D C9D 116.5(19) . . ?
C10D C9D N1D 97(2) . . ?
C10D C9D H9G 112.3 . . ?
N1D C9D H9G 112.3 . . ?
C10D C9D H9H 112.3 . . ?
N1D C9D H9H 112.3 . . ?
H9G C9D H9H 109.9 . . ?
C9D C10D C11D 121(3) . . ?
C9D C10D H10D 119.6 . . ?
C11D C10D H10D 119.6 . . ?
C10D C11D H11G 120.0 . . ?
C10D C11D H11H 120.0 . . ?
H11G C11D H11H 120.0 . . ?
C5D N2D C8D 110.7(14) . . ?
C5D N2D C12D 123.5(16) . . ?
C8D N2D C12D 125.8(15) . . ?
N2D C12D C13D 111.3(15) . . ?
N2D C12D H12G 109.4 . . ?
C13D C12D H12G 109.4 . . ?
N2D C12D H12H 109.4 . . ?
C13D C12D H12H 109.4 . . ?
H12G C12D H12H 108.0 . . ?
C14D C13D C12D 126(3) . . ?
C14D C13D H13D 117.0 . . ?
C12D C13D H13D 117.0 . . ?
C13D C14D H14G 120.0 . . ?
C13D C14D H14H 120.0 . . ?
H14G C14D H14H 120.0 . . ?

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 -176.8 . . . . ?
N1A C1A C2A C3A 1 . . . . ?
O1A C1A C2A S1A 6 . . . . ?
N1A C1A C2A S1A -176.7 . . . . ?
C1A C2A C3A C4A -1.9 . . . . ?
S1A C2A C3A C4A 176.6 . . . . ?
C1A C2A C3A S2A 179.3 . . . . ?
S1A C2A C3A S2A -4 . . . . ?
C2A C3A C4A O2A -178.2 . . . . ?
S2A C3A C4A O2A 2 . . . . ?
C2A C3A C4A N1A 1.0 . . . . ?
S2A C3A C4A N1A -180.0 . . . . ?
O3A C5A C6A C7A 179.4 . . . . ?
N2A C5A C6A C7A -0.4 . . . . ?
O3A C5A C6A S1A -0.5 . . . . ?
N2A C5A C6A S1A 179.7 . . . . ?
C5A C6A C7A C8A -0.5 . . . . ?
S1A C6A C7A C8A 179.4 . . . . ?
C5A C6A C7A S2A -179.8 . . . . ?
S1A C6A C7A S2A 0.1 . . . . ?
C6A C7A C8A O4A -178.4 . . . . ?
S2A C7A C8A O4A 1.0 . . . . ?
C6A C7A C8A N2A 1.2 . . . . ?
S2A C7A C8A N2A -179.4 . . . . ?
N2A C12A C13A C14A 121.4 . . . . ?
O2A C4A N1A C1A 179.6 . . . . ?
C3A C4A N1A C1A 0.3 . . . . ?
O2A C4A N1A C9A 0.6 . . . . ?
C3A C4A N1A C9A -178.6 . . . . ?
O1A C1A N1A C4A 177.4 . . . . ?
C2A C1A N1A C4A -1.4 . . . . ?
O1A C1A N1A C9A -5 . . . . ?
C2A C1A N1A C9A 177.6 . . . . ?
O3A C5A N2A C8A -178.6 . . . . ?
C6A C5A N2A C8A 0 . . . . ?
O3A C5A N2A C12A 1 . . . . ?
C6A C5A N2A C12A 179.2 . . . . ?
O4A C8A N2A C5A 178.1 . . . . ?
C7A C8A N2A C5A -1.5 . . . . ?
O4A C8A N2A C12A -1 . . . . ?
C7A C8A N2A C12A -179.6 . . . . ?
C13A C12A N2A C5A -80.4 . . . . ?
C13A C12A N2A C8A 97.4 . . . . ?
C7A C6A S1A C2A -2.8 . . . . ?
C5A C6A S1A C2A 177.1 . . . . ?
C3A C2A S1A C6A 5 . . . . ?
C1A C2A S1A C6A -177.9 . . . . ?
C2A C3A S2A C7A -1.0 . . . . ?
C4A C3A S2A C7A -179.8 . . . . ?
C6A C7A S2A C3A 2.1 . . . . ?
C8A C7A S2A C3A -177.1 . . . . ?
C4A N1A C9A C10A 137(5) . . . . ?
C1A N1A C9A C10A -42(5) . . . . ?
N1A C9A C10A C11A -116(11) . . . . ?
C28A C15A C16A C21A 0.5 . . . . ?
Br1A C15A C16A C21A -178.9 . . . . ?
C28A C15A C16A C17A 179.3 . . . . ?
Br1A C15A C16A C17A -0.1 . . . . ?
C15A C16A C17A C18A -178.2 . . . . ?
C21A C16A C17A C18A 0.5 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -0.8 . . . . ?
C18A C19A C20A C21A 2 . . . . ?
C19A C20A C21A C22A 178.8 . . . . ?
C19A C20A C21A C16A -0.2 . . . . ?
C15A C16A C21A C20A 178.4 . . . . ?
C17A C16A C21A C20A -0.5 . . . . ?
C15A C16A C21A C22A -0.6 . . . . ?
C17A C16A C21A C22A -179.4 . . . . ?
C20A C21A C22A C23A -179.0 . . . . ?
C16A C21A C22A C23A -0.1 . . . . ?
C21A C22A C23A C28A 2 . . . . ?
C21A C22A C23A C24A 179.1 . . . . ?
C22A C23A C24A C25A -177.8 . . . . ?
C28A C23A C24A C25A -1 . . . . ?
C23A C24A C25A C26A 0.2 . . . . ?
C24A C25A C26A C27A -1.0 . . . . ?
C25A C26A C27A C28A 1.1 . . . . ?
C26A C27A C28A C15A 178.3 . . . . ?
C26A C27A C28A C23A -0.4 . . . . ?
C16A C15A C28A C27A -178.5 . . . . ?
Br1A C15A C28A C27A 0.9 . . . . ?
C16A C15A C28A C23A 0.2 . . . . ?
Br1A C15A C28A C23A 179.5 . . . . ?
C22A C23A C28A C27A 177.9 . . . . ?
C24A C23A C28A C27A -0.3 . . . . ?
C22A C23A C28A C15A -2 . . . . ?
C24A C23A C28A C15A -179.1 . . . . ?
O1B C1B C2B C22B -59(3) . . . . ?
N1B C1B C2B C22B 119.7(17) . . . . ?
O1B C1B C2B C3B -175(2) . . . . ?
N1B C1B C2B C3B 3(2) . . . . ?
O1B C1B C2B S1B 59(3) . . . . ?
N1B C1B C2B S1B -122.6(17) . . . . ?
C1B C2B C3B C4B -6.2(16) . . . . ?
C22B C2B C3B C4B -121.5(14) . . . . ?
S1B C2B C3B C4B 108.8(14) . . . . ?
C1B C2B C3B C15B 112.9(14) . . . . ?
C22B C2B C3B C15B -2.4(17) . . . . ?
S1B C2B C3B C15B -132.1(12) . . . . ?
C1B C2B C3B S2B -122.9(13) . . . . ?
C22B C2B C3B S2B 121.8(13) . . . . ?
S1B C2B C3B S2B -7.9(17) . . . . ?
C15B C3B C4B O2B 67(3) . . . . ?
C2B C3B C4B O2B -177(3) . . . . ?
S2B C3B C4B O2B -51(3) . . . . ?
C15B C3B C4B N1B -109.4(18) . . . . ?
C2B C3B C4B N1B 7(2) . . . . ?
S2B C3B C4B N1B 132.5(16) . . . . ?
O3B C5B C6B C7B 179(3) . . . . ?
N2B C5B C6B C7B 0(3) . . . . ?
O3B C5B C6B S1B 2(5) . . . . ?
N2B C5B C6B S1B -176.6(19) . . . . ?
C5B C6B C7B C8B 2(3) . . . . ?
S1B C6B C7B C8B 178(2) . . . . ?
C5B C6B C7B S2B -179(2) . . . . ?
S1B C6B C7B S2B -3(3) . . . . ?
C6B C7B C8B O4B -176(3) . . . . ?
S2B C7B C8B O4B 5(5) . . . . ?
C6B C7B C8B N2B -3(3) . . . . ?
S2B C7B C8B N2B 178.0(18) . . . . ?
C4B C3B C15B C28B 173.0(13) . . . . ?
C2B C3B C15B C28B 58.9(15) . . . . ?
S2B C3B C15B C28B -71.0(13) . . . . ?
C4B C3B C15B C16B 58.1(16) . . . . ?
C2B C3B C15B C16B -56.0(15) . . . . ?
S2B C3B C15B C16B 174.1(11) . . . . ?
C4B C3B C15B Br1B -64.0(15) . . . . ?
C2B C3B C15B Br1B -178.0(11) . . . . ?
S2B C3B C15B Br1B 52.1(13) . . . . ?
C28B C15B C16B C17B 131(2) . . . . ?
C3B C15B C16B C17B -114(2) . . . . ?
Br1B C15B C16B C17B 9(3) . . . . ?
C28B C15B C16B C21B -53.6(17) . . . . ?
C3B C15B C16B C21B 61.3(17) . . . . ?
Br1B C15B C16B C21B -175.8(13) . . . . ?
C21B C16B C17B C18B 2(4) . . . . ?
C15B C16B C17B C18B 178(3) . . . . ?
C16B C17B C18B C19B -1(5) . . . . ?
C17B C18B C19B C20B -5(5) . . . . ?
C18B C19B C20B C21B 10(5) . . . . ?
C19B C20B C21B C16B -8(4) . . . . ?
C19B C20B C21B C22B -179(3) . . . . ?
C17B C16B C21B C20B 2(3) . . . . ?
C15B C16B C21B C20B -173(2) . . . . ?
C17B C16B C21B C22B 174(2) . . . . ?
C15B C16B C21B C22B -2(2) . . . . ?
C20B C21B C22B C23B -133(3) . . . . ?
C16B C21B C22B C23B 56.0(18) . . . . ?
C20B C21B C22B C2B 111(3) . . . . ?
C16B C21B C22B C2B -60.4(17) . . . . ?
C1B C2B C22B C21B -52.5(16) . . . . ?
C3B C2B C22B C21B 60.5(15) . . . . ?
S1B C2B C22B C21B -165.2(10) . . . . ?
C1B C2B C22B C23B -170.0(14) . . . . ?
C3B C2B C22B C23B -57.0(16) . . . . ?
S1B C2B C22B C23B 77.3(13) . . . . ?
C21B C22B C23B C24B 136(3) . . . . ?
C2B C22B C23B C24B -108(3) . . . . ?
C21B C22B C23B C28B -52.4(17) . . . . ?
C2B C22B C23B C28B 63.6(17) . . . . ?
C28B C23B C24B C25B 8(4) . . . . ?
C22B C23B C24B C25B 179(3) . . . . ?
C23B C24B C25B C26B -6(5) . . . . ?
C24B C25B C26B C27B -2(5) . . . . ?
C25B C26B C27B C28B 8(5) . . . . ?
C26B C27B C28B C23B -7(4) . . . . ?
C26B C27B C28B C15B -174(2) . . . . ?
C24B C23B C28B C27B -1(3) . . . . ?
C22B C23B C28B C27B -174(2) . . . . ?
C24B C23B C28B C15B 168(2) . . . . ?
C22B C23B C28B C15B -4(2) . . . . ?
C16B C15B C28B C27B -135(2) . . . . ?
C3B C15B C28B C27B 111(2) . . . . ?
Br1B C15B C28B C27B -13(3) . . . . ?
C16B C15B C28B C23B 56.8(17) . . . . ?
C3B C15B C28B C23B -57.1(17) . . . . ?
Br1B C15B C28B C23B 179.0(12) . . . . ?
C7B C6B S1B C2B -39(2) . . . . ?
C5B C6B S1B C2B 137(2) . . . . ?
C1B C2B S1B C6B 156.1(12) . . . . ?
C22B C2B S1B C6B -88.3(13) . . . . ?
C3B C2B S1B C6B 40.6(14) . . . . ?
C6B C7B S2B C3B 40(2) . . . . ?
C8B C7B S2B C3B -141(2) . . . . ?
C4B C3B S2B C7B -146.7(12) . . . . ?
C15B C3B S2B C7B 93.1(13) . . . . ?
C2B C3B S2B C7B -30.6(14) . . . . ?
O2B C4B N1B C1B 178(3) . . . . ?
C3B C4B N1B C1B -5(3) . . . . ?
O2B C4B N1B C9B 10(4) . . . . ?
C3B C4B N1B C9B -173(2) . . . . ?
O1B C1B N1B C4B 179(3) . . . . ?
C2B C1B N1B C4B 1(3) . . . . ?
O1B C1B N1B C9B -11(4) . . . . ?
C2B C1B N1B C9B 170.3(17) . . . . ?
C4B N1B C9B C10B -103(3) . . . . ?
C1B N1B C9B C10B 89(3) . . . . ?
N1B C9B C10B C11B 128(3) . . . . ?
O3B C5B N2B C8B 179(3) . . . . ?
C6B C5B N2B C8B -2(3) . . . . ?
O3B C5B N2B C12B 10(5) . . . . ?
C6B C5B N2B C12B -171(2) . . . . ?
O4B C8B N2B C5B 176(3) . . . . ?
C7B C8B N2B C5B 3(3) . . . . ?
O4B C8B N2B C12B -14(5) . . . . ?
C7B C8B N2B C12B 172(2) . . . . ?
C5B N2B C12B C13B -83(3) . . . . ?
C8B N2B C12B C13B 109(3) . . . . ?
N2B C12B C13B C14B 119(3) . . . . ?
O1C C1C C2C C3C -176.7 . . . . ?
N1C C1C C2C C3C 2.1 . . . . ?
O1C C1C C2C S5C 4.6 . . . . ?
N1C C1C C2C S5C -176.6 . . . . ?
C1C C2C C3C C4C -1.9 . . . . ?
S5C C2C C3C C4C 176.6 . . . . ?
C1C C2C C3C S6C 179.3 . . . . ?
S5C C2C C3C S6C -2.2 . . . . ?
C2C C3C C4C O2C -177 . . . . ?
S6C C3C C4C O2C 2 . . . . ?
C2C C3C C4C N1C 1.0 . . . . ?
S6C C3C C4C N1C -180.0 . . . . ?
O3C C5C C6C C7C 179.4 . . . . ?
N2C C5C C6C C7C -0.4 . . . . ?
O3C C5C C6C S5C -0.5 . . . . ?
N2C C5C C6C S5C 179.7 . . . . ?
C5C C6C C7C C8C -0.5 . . . . ?
S5C C6C C7C C8C 179.4 . . . . ?
C5C C6C C7C S6C -179.8 . . . . ?
S5C C6C C7C S6C 0.1 . . . . ?
C6C C7C C8C O4C -178.4 . . . . ?
S6C C7C C8C O4C 1.0 . . . . ?
C6C C7C C8C N2C 1.2 . . . . ?
S6C C7C C8C N2C -179.4 . . . . ?
N2C C12C C13C C14C -164.0 . . . . ?
O2C C4C N1C C1C 179.6 . . . . ?
C3C C4C N1C C1C 0.3 . . . . ?
O2C C4C N1C C9C 0.6 . . . . ?
C3C C4C N1C C9C -178.6 . . . . ?
O1C C1C N1C C4C 177.4 . . . . ?
C2C C1C N1C C4C -1.4 . . . . ?
O1C C1C N1C C9C -3.6 . . . . ?
C2C C1C N1C C9C 177.6 . . . . ?
O3C C5C N2C C8C -178.6 . . . . ?
C6C C5C N2C C8C 1.2 . . . . ?
O3C C5C N2C C12C -0.6 . . . . ?
C6C C5C N2C C12C 179.2 . . . . ?
O4C C8C N2C C5C 178.2 . . . . ?
C7C C8C N2C C5C -1.5 . . . . ?
O4C C8C N2C C12C 0.1 . . . . ?
C7C C8C N2C C12C -179.6 . . . . ?
C13C C12C N2C C5C 74.7 . . . . ?
C13C C12C N2C C8C -107.5 . . . . ?
C7C C6C S5C C2C -2.8 . . . . ?
C5C C6C S5C C2C 177.1 . . . . ?
C3C C2C S5C C6C 3.8 . . . . ?
C1C C2C S5C C6C -177.9 . . . . ?
C2C C3C S6C C7C -1.1 . . . . ?
C4C C3C S6C C7C -179.8 . . . . ?
C6C C7C S6C C3C 2.1 . . . . ?
C8C C7C S6C C3C -177.1 . . . . ?
C4C N1C C9C C10C -109(3) . . . . ?
C1C N1C C9C C10C 72(3) . . . . ?
N1C C9C C10C C11C -101(9) . . . . ?
C28C C15C C16C C17C 179.6 . . . . ?
Br1C C15C C16C C17C 2 . . . . ?
C28C C15C C16C C21C -1 . . . . ?
Br1C C15C C16C C21C -178.7 . . . . ?
C15C C16C C17C C18C -178.5 . . . . ?
C21C C16C C17C C18C 2 . . . . ?
C16C C17C C18C C19C -0.2 . . . . ?
C17C C18C C19C C20C -0.2 . . . . ?
C18C C19C C20C C21C -0.1 . . . . ?
C19C C20C C21C C22C 179.3 . . . . ?
C19C C20C C21C C16C 2 . . . . ?
C15C C16C C21C C22C 1 . . . . ?
C17C C16C C21C C22C -179.7 . . . . ?
C15C C16C C21C C20C 178.3 . . . . ?
C17C C16C C21C C20C -1.0 . . . . ?
C20C C21C C22C C23C -179.0 . . . . ?
C16C C21C C22C C23C -0.4 . . . . ?
C21C C22C C23C C24C 179.8 . . . . ?
C21C C22C C23C C28C 1.1 . . . . ?
C22C C23C C24C C25C -178.2 . . . . ?
C28C C23C C24C C25C 0.5 . . . . ?
C23C C24C C25C C26C 0.4 . . . . ?
C24C C25C C26C C27C -1.2 . . . . ?
C25C C26C C27C C28C 1.0 . . . . ?
C16C C15C C28C C27C -178.6 . . . . ?
Br1C C15C C28C C27C 0.3 . . . . ?
C16C C15C C28C C23C 0.5 . . . . ?
Br1C C15C C28C C23C 179.4 . . . . ?
C26C C27C C28C C15C 179.0 . . . . ?
C26C C27C C28C C23C 0.0 . . . . ?
C22C C23C C28C C15C -1.1 . . . . ?
C24C C23C C28C C15C -179.8 . . . . ?
C22C C23C C28C C27C 178.0 . . . . ?
C24C C23C C28C C27C -0.7 . . . . ?
O1D C1D C2D C22D 58(3) . . . . ?
N1D C1D C2D C22D -118(2) . . . . ?
O1D C1D C2D C3D 174(2) . . . . ?
N1D C1D C2D C3D -2(3) . . . . ?
O1D C1D C2D S5D -61(3) . . . . ?
N1D C1D C2D S5D 123(2) . . . . ?
C1D C2D C3D C4D 6.0(17) . . . . ?
C22D C2D C3D C4D 121.3(15) . . . . ?
S5D C2D C3D C4D -108.5(15) . . . . ?
C1D C2D C3D C15D -113.2(14) . . . . ?
C22D C2D C3D C15D 2.0(17) . . . . ?
S5D C2D C3D C15D 132.2(12) . . . . ?
C1D C2D C3D S6D 123.8(13) . . . . ?
C22D C2D C3D S6D -120.9(13) . . . . ?
S5D C2D C3D S6D 9.2(17) . . . . ?
C15D C3D C4D O2D -71(3) . . . . ?
C2D C3D C4D O2D 173(3) . . . . ?
S6D C3D C4D O2D 47(3) . . . . ?
C15D C3D C4D N1D 109(3) . . . . ?
C2D C3D C4D N1D -8(3) . . . . ?
S6D C3D C4D N1D -134(2) . . . . ?
O3D C5D C6D C7D 175(3) . . . . ?
N2D C5D C6D C7D 0(3) . . . . ?
O3D C5D C6D S5D -6(5) . . . . ?
N2D C5D C6D S5D 179.1(19) . . . . ?
C5D C6D C7D C8D 3(3) . . . . ?
S5D C6D C7D C8D -176.5(19) . . . . ?
C5D C6D C7D S6D -179(2) . . . . ?
S5D C6D C7D S6D 1(3) . . . . ?
C6D C7D C8D O4D -178(3) . . . . ?
S6D C7D C8D O4D 4(5) . . . . ?
C6D C7D C8D N2D -4(3) . . . . ?
S6D C7D C8D N2D 177.7(19) . . . . ?
C4D C3D C15D C28D -173.1(13) . . . . ?
C2D C3D C15D C28D -58.9(15) . . . . ?
S6D C3D C15D C28D 70.4(13) . . . . ?
C4D C3D C15D C16D -58.1(16) . . . . ?
C2D C3D C15D C16D 56.1(16) . . . . ?
S6D C3D C15D C16D -174.6(11) . . . . ?
C4D C3D C15D Br1D 64.5(15) . . . . ?
C2D C3D C15D Br1D 178.7(11) . . . . ?
S6D C3D C15D Br1D -52.0(13) . . . . ?
C28D C15D C16D C17D -131(3) . . . . ?
C3D C15D C16D C17D 114(3) . . . . ?
Br1D C15D C16D C17D -8(3) . . . . ?
C28D C15D C16D C21D 54.2(18) . . . . ?
C3D C15D C16D C21D -60.4(19) . . . . ?
Br1D C15D C16D C21D 177.4(14) . . . . ?
C21D C16D C17D C18D 1(5) . . . . ?
C15D C16D C17D C18D -173(3) . . . . ?
C16D C17D C18D C19D 4(6) . . . . ?
C17D C18D C19D C20D -14(6) . . . . ?
C18D C19D C20D C21D 19(5) . . . . ?
C19D C20D C21D C16D -15(4) . . . . ?
C19D C20D C21D C22D 163(3) . . . . ?
C17D C16D C21D C20D 5(4) . . . . ?
C15D C16D C21D C20D -180(2) . . . . ?
C17D C16D C21D C22D -174(2) . . . . ?
C15D C16D C21D C22D 1(2) . . . . ?
C20D C21D C22D C23D 126(2) . . . . ?
C16D C21D C22D C23D -55.5(19) . . . . ?
C20D C21D C22D C2D -118(2) . . . . ?
C16D C21D C22D C2D 60.6(19) . . . . ?
C1D C2D C22D C21D 53.1(16) . . . . ?
C3D C2D C22D C21D -59.9(15) . . . . ?
S5D C2D C22D C21D 166.1(10) . . . . ?
C1D C2D C22D C23D 170.1(14) . . . . ?
C3D C2D C22D C23D 57.2(16) . . . . ?
S5D C2D C22D C23D -76.9(13) . . . . ?
C21D C22D C23D C24D -127(2) . . . . ?
C2D C22D C23D C24D 117(2) . . . . ?
C21D C22D C23D C28D 52.9(18) . . . . ?
C2D C22D C23D C28D -63.1(18) . . . . ?
C28D C23D C24D C25D 7(4) . . . . ?
C22D C23D C24D C25D -173(3) . . . . ?
C23D C24D C25D C26D -6(5) . . . . ?
C24D C25D C26D C27D -2(5) . . . . ?
C25D C26D C27D C28D 8(5) . . . . ?
C26D C27D C28D C23D -7(4) . . . . ?
C26D C27D C28D C15D 168(3) . . . . ?
C24D C23D C28D C27D -1(3) . . . . ?
C22D C23D C28D C27D 179(2) . . . . ?
C24D C23D C28D C15D -176.7(19) . . . . ?
C22D C23D C28D C15D 3(2) . . . . ?
C16D C15D C28D C27D 129(3) . . . . ?
C3D C15D C28D C27D -117(3) . . . . ?
Br1D C15D C28D C27D 5(3) . . . . ?
C16D C15D C28D C23D -56.4(18) . . . . ?
C3D C15D C28D C23D 57.9(18) . . . . ?
Br1D C15D C28D C23D -179.9(13) . . . . ?
C7D C6D S5D C2D 41(2) . . . . ?
C5D C6D S5D C2D -139(2) . . . . ?
C1D C2D S5D C6D -157.6(12) . . . . ?
C22D C2D S5D C6D 86.5(13) . . . . ?
C3D C2D S5D C6D -42.6(14) . . . . ?
C6D C7D S6D C3D -40(2) . . . . ?
C8D C7D S6D C3D 138(2) . . . . ?
C4D C3D S6D C7D 147.0(13) . . . . ?
C15D C3D S6D C7D -92.9(13) . . . . ?
C2D C3D S6D C7D 30.2(14) . . . . ?
O2D C4D N1D C1D -174(3) . . . . ?
C3D C4D N1D C1D 7(4) . . . . ?
O2D C4D N1D C9D -11(6) . . . . ?
C3D C4D N1D C9D 170(4) . . . . ?
O1D C1D N1D C4D -179(3) . . . . ?
C2D C1D N1D C4D -3(4) . . . . ?
O1D C1D N1D C9D 17(5) . . . . ?
C2D C1D N1D C9D -167(3) . . . . ?
C4D N1D C9D C10D 96(6) . . . . ?
C1D N1D C9D C10D -102(5) . . . . ?
N1D C9D C10D C11D -112(8) . . . . ?
O3D C5D N2D C8D -177(3) . . . . ?
C6D C5D N2D C8D -3(3) . . . . ?
O3D C5D N2D C12D 5(5) . . . . ?
C6D C5D N2D C12D -180(2) . . . . ?
O4D C8D N2D C5D 178(3) . . . . ?
C7D C8D N2D C5D 4(3) . . . . ?
O4D C8D N2D C12D -5(4) . . . . ?
C7D C8D N2D C12D -179(2) . . . . ?
C5D N2D C12D C13D 74(4) . . . . ?
C8D N2D C12D C13D -103(3) . . . . ?
N2D C12D C13D C14D -164(6) . . . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.115


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_43days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409367'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.882(C28 H19 Br N2 O4 S2), 0.118(C14 H10 N2 O4 S2), 0.118(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.8049(10)
_cell_length_b                   14.1886(9)
_cell_length_c                   14.4999(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.453(3)
_cell_angle_gamma                90
_cell_volume                     2468.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5132
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.874
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.9041
_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            65093
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_av_R_equivalents  0.3217
_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         2.871
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             4346
_reflns_number_gt                2261
_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)+(0.0640P)²+10.1477P] 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         4346
_refine_ls_number_parameters     381
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.013
_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 0.165(2) 0.3331(15) 0.0395(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C2A C 0.191(2) 0.3267(15) 0.1466(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C3A C 0.301(2) 0.3246(16) 0.1895(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C4A C 0.350(2) 0.3236(16) 0.1063(19) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C5A C 0.117(3) 0.327(3) 0.396(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C6A C 0.170(3) 0.325(2) 0.316(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C7A C 0.276(3) 0.321(2) 0.3557(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C8A C 0.303(3) 0.326(3) 0.4647(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C12A C 0.189(4) 0.331(4) 0.575(2) 0.049(5) Uiso 0.118(3) 1 d DG U P A 1
H12A H 0.2570 0.3069 0.6261 0.059 Uiso 0.118(3) 1 calc R U P A 1
H12B H 0.1252 0.2911 0.5737 0.059 Uiso 0.118(3) 1 calc R U P A 1
C13A C 0.167(5) 0.437(4) 0.597(3) 0.049(5) Uiso 0.118(3) 1 d DG U P A 1
H13A H 0.2117 0.4876 0.5885 0.059 Uiso 0.118(3) 1 calc R U P A 1
C14A C 0.086(5) 0.450(5) 0.628(3) 0.049(5) Uiso 0.118(3) 1 d DG U P A 1
H14A H 0.0431 0.3984 0.6365 0.059 Uiso 0.118(3) 1 calc R U P A 1
H14B H 0.0683 0.5124 0.6434 0.059 Uiso 0.118(3) 1 calc R U P A 1
N1A N 0.265(2) 0.3312(14) 0.0208(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
N2A N 0.202(4) 0.328(3) 0.480(2) 0.049(5) Uiso 0.118(3) 1 d DG U P A 1
O1A O 0.076(2) 0.339(2) -0.0210(19) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
O2A O 0.446(2) 0.320(2) 0.112(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
O3A O 0.020(3) 0.329(3) 0.385(3) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
O4A O 0.392(4) 0.325(4) 0.5222(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
S1A S 0.086(2) 0.322(2) 0.197(2) 0.18(3) Uani 0.118(3) 1 d G . P A 1
S2A S 0.386(2) 0.316(2) 0.3049(19) 0.17(3) Uani 0.118(3) 1 d G . P A 1
C9A C 0.276(3) 0.3317(18) -0.0790(19) 0.049(5) Uiso 0.118(3) 1 d DG U P A 1
H9A H 0.3555 0.3256 -0.0714 0.059 Uiso 0.118(3) 1 calc R U P A 1
H9B H 0.2483 0.3925 -0.1120 0.059 Uiso 0.118(3) 1 calc R U P A 1
C10A C 0.2074(18) 0.2480(18) -0.145(2) 0.049(5) Uiso 0.118(3) 1 d D U P A 1
H10A H 0.1292 0.2417 -0.1614 0.059 Uiso 0.118(3) 1 calc R U P A 1
C11A C 0.265(3) 0.1892(19) -0.176(2) 0.049(5) Uiso 0.118(3) 1 d D U P A 1
H11A H 0.3428 0.1975 -0.1586 0.059 Uiso 0.118(3) 1 calc R U P A 1
H11B H 0.2287 0.1374 -0.2161 0.059 Uiso 0.118(3) 1 calc R U P A 1
C15A C 0.3812(8) 0.5588(12) 0.1995(11) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C16A C 0.3347(11) 0.5651(18) 0.0993(12) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C17A C 0.3935(18) 0.569(3) 0.0314(9) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H17A H 0.4718 0.5594 0.0553 0.059 Uiso 0.118(3) 1 calc R U P A 1
C18A C 0.341(3) 0.587(4) -0.0650(10) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H18A H 0.3819 0.5891 -0.1088 0.059 Uiso 0.118(3) 1 calc R U P A 1
C19A C 0.230(3) 0.601(4) -0.0978(14) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H19A H 0.1941 0.6152 -0.1655 0.059 Uiso 0.118(3) 1 calc R U P A 1
C20A C 0.1654(19) 0.595(3) -0.0371(19) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H20A H 0.0871 0.6046 -0.0643 0.059 Uiso 0.118(3) 1 calc R U P A 1
C21A C 0.2157(12) 0.575(2) 0.0620(18) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C22A C 0.1587(8) 0.581(2) 0.128(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H22A H 0.0820 0.5973 0.1019 0.059 Uiso 0.118(3) 1 calc R U P A 1
C23A C 0.2041(11) 0.564(2) 0.225(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
C24A C 0.1413(18) 0.569(3) 0.288(3) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H24A H 0.0627 0.5756 0.2599 0.059 Uiso 0.118(3) 1 calc R U P A 1
C25A C 0.190(3) 0.564(4) 0.387(3) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H25A H 0.1469 0.5663 0.4284 0.059 Uiso 0.118(3) 1 calc R U P A 1
C26A C 0.304(3) 0.555(4) 0.427(2) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H26A H 0.3402 0.5545 0.4960 0.059 Uiso 0.118(3) 1 calc R U P A 1
C27A C 0.3670(18) 0.546(3) 0.3649(16) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
H27A H 0.4445 0.5335 0.3932 0.059 Uiso 0.118(3) 1 calc R U P A 1
C28A C 0.3187(11) 0.5563(19) 0.2636(16) 0.049(5) Uiso 0.118(3) 1 d G U P A 1
Br1A Br 0.5366(8) 0.5449(14) 0.2485(9) 0.131(6) Uani 0.118(3) 1 d G . P A 1
C1B C 0.1633(11) 0.3446(7) 0.0353(8) 0.074(4) Uani 0.882(3) 1 d . . P A 2
C2B C 0.1939(7) 0.3788(5) 0.1383(6) 0.043(2) Uani 0.882(3) 1 d . . P A 2
C3B C 0.3244(7) 0.3649(6) 0.1855(6) 0.044(2) Uani 0.882(3) 1 d . . P A 2
C4B C 0.3555(11) 0.3131(7) 0.1056(8) 0.067(3) Uani 0.882(3) 1 d . . P A 2
C5B C 0.1271(9) 0.3288(7) 0.3855(9) 0.058(3) Uani 0.882(3) 1 d . . P A 2
C6B C 0.1771(8) 0.3134(6) 0.3109(7) 0.049(3) Uani 0.882(3) 1 d . . P A 2
C7B C 0.2884(8) 0.3074(6) 0.3538(7) 0.049(3) Uani 0.882(3) 1 d . . P A 2
C8B C 0.3166(9) 0.3202(7) 0.4604(8) 0.059(3) Uani 0.882(3) 1 d . . P A 2
C12B C 0.2019(12) 0.3411(9) 0.5713(9) 0.079(4) Uani 0.882(3) 1 d . . P A 2
H12C H 0.1397 0.3009 0.5737 0.095 Uiso 0.882(3) 1 calc R U P A 2
H12D H 0.2709 0.3189 0.6231 0.095 Uiso 0.882(3) 1 calc R U P A 2
C13B C 0.1807(15) 0.4369(10) 0.5922(11) 0.092(4) Uani 0.882(3) 1 d . . P A 2
H13B H 0.2293 0.4824 0.5808 0.110 Uiso 0.882(3) 1 calc R U P A 2
C14B C 0.1122(19) 0.4680(14) 0.6214(17) 0.183(11) Uani 0.882(3) 1 d . . P A 2
H14C H 0.0605 0.4270 0.6346 0.220 Uiso 0.882(3) 1 calc R U P A 2
H14D H 0.1090 0.5339 0.6317 0.220 Uiso 0.882(3) 1 calc R U P A 2
C15B C 0.3775(6) 0.4666(6) 0.2075(6) 0.040(2) Uani 0.882(3) 1 d . . P A 2
C16B C 0.3384(7) 0.5192(5) 0.1112(6) 0.043(2) Uani 0.882(3) 1 d . . P A 2
C17B C 0.4017(8) 0.5526(6) 0.0600(7) 0.055(3) Uani 0.882(3) 1 d . . P A 2
H17B H 0.4804 0.5456 0.0859 0.067 Uiso 0.882(3) 1 calc R U P A 2
C18B C 0.3510(10) 0.5972(7) -0.0309(8) 0.061(3) Uani 0.882(3) 1 d . . P A 2
H18B H 0.3951 0.6198 -0.0671 0.073 Uiso 0.882(3) 1 calc R U P A 2
C19B C 0.2355(10) 0.6084(8) -0.0682(7) 0.067(3) Uani 0.882(3) 1 d . . P A 2
H19B H 0.2009 0.6393 -0.1294 0.080 Uiso 0.882(3) 1 calc R U P A 2
C20B C 0.1695(8) 0.5735(6) -0.0146(7) 0.051(3) Uani 0.882(3) 1 d . . P A 2
H20B H 0.0907 0.5798 -0.0397 0.061 Uiso 0.882(3) 1 calc R U P A 2
C21B C 0.2225(7) 0.5303(6) 0.0745(6) 0.048(2) Uani 0.882(3) 1 d . . P A 2
C22B C 0.1647(7) 0.4843(5) 0.1364(6) 0.044(2) Uani 0.882(3) 1 d . . P A 2
H22B H 0.0823 0.4948 0.1086 0.053 Uiso 0.882(3) 1 calc R U P A 2
C23B C 0.2138(7) 0.5202(5) 0.2397(7) 0.044(2) Uani 0.882(3) 1 d . . P A 2
C24B C 0.1565(8) 0.5530(6) 0.2966(8) 0.053(3) Uani 0.882(3) 1 d . . P A 2
H24B H 0.0776 0.5578 0.2704 0.064 Uiso 0.882(3) 1 calc R U P A 2
C25B C 0.2150(9) 0.5795(6) 0.3937(8) 0.057(3) Uani 0.882(3) 1 d . . P A 2
H25B H 0.1760 0.6016 0.4345 0.068 Uiso 0.882(3) 1 calc R U P A 2
C26B C 0.3306(9) 0.5733(6) 0.4305(8) 0.058(3) Uani 0.882(3) 1 d . . P A 2
H26B H 0.3696 0.5925 0.4964 0.069 Uiso 0.882(3) 1 calc R U P A 2
C27B C 0.3904(8) 0.5403(7) 0.3744(7) 0.051(2) Uani 0.882(3) 1 d . . P A 2
H27B H 0.4695 0.5372 0.4004 0.062 Uiso 0.882(3) 1 calc R U P A 2
C28B C 0.3317(7) 0.5119(5) 0.2790(6) 0.040(2) Uani 0.882(3) 1 d . . P A 2
N1B N 0.2571(10) 0.3038(6) 0.0247(5) 0.082(3) Uani 0.087(3) 1 d D . P A 2
C9B C 0.2521(10) 0.2564(4) -0.0651(6) 0.100(4) Uani 0.087(3) 1 d D . P A 2
H9C H 0.1794 0.2243 -0.0947 0.120 Uiso 0.087(3) 1 calc R U P A 2
H9D H 0.3119 0.2085 -0.0508 0.120 Uiso 0.087(3) 1 calc R U P A 2
C10B C 0.268(3) 0.3332(8) -0.1386(10) 0.049(5) Uiso 0.087(3) 1 d D U P A 2
H10B H 0.3196 0.3833 -0.1171 0.059 Uiso 0.087(3) 1 calc R U P A 2
C11B C 0.205(5) 0.323(3) -0.2295(12) 0.049(5) Uiso 0.087(3) 1 d D U P A 2
H11C H 0.1537 0.2724 -0.2486 0.059 Uiso 0.087(3) 1 calc R U P A 2
H11D H 0.2100 0.3670 -0.2775 0.059 Uiso 0.087(3) 1 calc R U P A 2
N1C N 0.2571(10) 0.3038(6) 0.0247(5) 0.082(3) Uani 0.795(3) 1 d D . P B 3
C9C C 0.2521(10) 0.2564(4) -0.0651(6) 0.100(4) Uani 0.795(3) 1 d D . P B 3
H9E H 0.1824 0.2194 -0.0913 0.120 Uiso 0.795(3) 1 calc R U P B 3
H9F H 0.3160 0.2128 -0.0519 0.120 Uiso 0.795(3) 1 calc R U P B 3
C10C C 0.2559(10) 0.3342(6) -0.1422(6) 0.100(5) Uani 0.795(3) 1 d D . P B 3
H10C H 0.2017 0.3827 -0.1632 0.120 Uiso 0.795(3) 1 calc R U P B 3
C11C C 0.3373(9) 0.3274(11) -0.1747(9) 0.127(7) Uani 0.795(3) 1 d D . P B 3
H11E H 0.3902 0.2780 -0.1522 0.152 Uiso 0.795(3) 1 calc R U P B 3
H11F H 0.3444 0.3719 -0.2212 0.152 Uiso 0.795(3) 1 calc R U P B 3
N2B N 0.2139(9) 0.3302(7) 0.4758(7) 0.064(3) Uani 0.882(3) 1 d . . P A 2
O1B O 0.0723(8) 0.3486(6) -0.0298(6) 0.095(3) Uani 0.882(3) 1 d . . P A 2
O2B O 0.4446(8) 0.2827(5) 0.1132(6) 0.078(2) Uani 0.882(3) 1 d . . P A 2
O3B O 0.0293(8) 0.3353(7) 0.3756(8) 0.084(3) Uani 0.882(3) 1 d . . P A 2
O4B O 0.4057(7) 0.3202(6) 0.5269(5) 0.063(2) Uani 0.882(3) 1 d . . P A 2
S1B S 0.1018(3) 0.3082(3) 0.1857(2) 0.0570(10) Uani 0.882(3) 1 d . . P A 2
S2B S 0.3815(3) 0.2909(3) 0.2972(2) 0.0466(8) Uani 0.882(3) 1 d . . P A 2
Br1B Br 0.54010(8) 0.45890(9) 0.26144(8) 0.0605(4) Uani 0.882(3) 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 1.1798 . ?
C1A N1A 1.3914 . ?
C1A C2A 1.4739 . ?
C2A C3A 1.3315 . ?
C2A S1A 1.7383 . ?
C3A C4A 1.5376 . ?
C3A S2A 1.6509 . ?
C4A O2A 1.2015 . ?
C4A N1A 1.3392 . ?
C5A O3A 1.1994 . ?
C5A N2A 1.3193 . ?
C5A C6A 1.5217 . ?
C6A C7A 1.2877 . ?
C6A S1A 1.6884 . ?
C7A C8A 1.4969 . ?
C7A S2A 1.8005 . ?
C8A O4A 1.1575 . ?
C8A N2A 1.3797 . ?
C12A N2A 1.4461 . ?
C12A C13A 1.5850 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2889 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.5026 . ?
C9A C10A 1.5847(11) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.2888(10) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3668 . ?
C15A C28A 1.4228 . ?
C15A Br1A 1.8746 . ?
C16A C17A 1.4349 . ?
C16A C21A 1.4361 . ?
C17A C18A 1.3445 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3463 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4110 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3819 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3883 . ?
C22A C23A 1.3486 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.3799 . ?
C23A C24A 1.4103 . ?
C24A C25A 1.3565 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3693 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.4038 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3882 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.219(11) . ?
C1B N1B 1.389(14) . ?
C1B C2B 1.487(13) . ?
C2B C22B 1.540(11) . ?
C2B C3B 1.582(11) . ?
C2B S1B 1.853(9) . ?
C3B C4B 1.537(14) . ?
C3B C15B 1.579(11) . ?
C3B S2B 1.852(8) . ?
C4B O2B 1.188(13) . ?
C4B N1B 1.396(13) . ?
C5B O3B 1.212(11) . ?
C5B N2B 1.391(12) . ?
C5B C6B 1.453(14) . ?
C6B C7B 1.343(12) . ?
C6B S1B 1.734(9) . ?
C7B C8B 1.470(13) . ?
C7B S2B 1.684(11) . ?
C8B O4B 1.210(10) . ?
C8B N2B 1.415(13) . ?
C12B C13B 1.439(15) . ?
C12B N2B 1.454(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.185(18) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C28B 1.502(12) . ?
C15B C16B 1.506(11) . ?
C15B Br1B 1.955(7) . ?
C16B C17B 1.362(12) . ?
C16B C21B 1.399(12) . ?
C17B C18B 1.401(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.394(14) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.423(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.375(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.498(12) . ?
C22B C23B 1.497(12) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.364(13) . ?
C23B C28B 1.420(11) . ?
C24B C25B 1.396(13) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.389(13) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.380(13) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(12) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4463(9) . ?
C9B C10B 1.5846(10) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.2889(11) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N1C C9C 1.4463(9) . ?
C9C C10C 1.5845(10) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.2888(11) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 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 125.3 . . ?
O1A C1A C2A 125.9 . . ?
N1A C1A C2A 108.9 . . ?
C3A C2A C1A 107.5 . . ?
C3A C2A S1A 130.8 . . ?
C1A C2A S1A 121.6 . . ?
C2A C3A C4A 106.8 . . ?
C2A C3A S2A 133.7 . . ?
C4A C3A S2A 119.4 . . ?
O2A C4A N1A 123.3 . . ?
O2A C4A C3A 128.9 . . ?
N1A C4A C3A 107.7 . . ?
O3A C5A N2A 127.4 . . ?
O3A C5A C6A 127.5 . . ?
N2A C5A C6A 105.1 . . ?
C7A C6A C5A 110.1 . . ?
C7A C6A S1A 130.5 . . ?
C5A C6A S1A 119.2 . . ?
C6A C7A C8A 106.3 . . ?
C6A C7A S2A 132.8 . . ?
C8A C7A S2A 120.8 . . ?
O4A C8A N2A 129.1 . . ?
O4A C8A C7A 124.1 . . ?
N2A C8A C7A 106.8 . . ?
N2A C12A C13A 108.0 . . ?
N2A C12A H12A 110.1 . . ?
C13A C12A H12A 110.1 . . ?
N2A C12A H12B 110.1 . . ?
C13A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C14A C13A C12A 115.7 . . ?
C14A C13A H13A 122.1 . . ?
C12A C13A H13A 122.1 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 109.0 . . ?
C4A N1A C9A 124.9 . . ?
C1A N1A C9A 126.0 . . ?
C5A N2A C8A 111.6 . . ?
C5A N2A C12A 123.0 . . ?
C8A N2A C12A 125.3 . . ?
C6A S1A C2A 97.0 . . ?
C3A S2A C7A 94.6 . . ?
N1A C9A C10A 111.2(17) . . ?
N1A C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
N1A C9A H9B 109.4 . . ?
C10A C9A H9B 109.4 . . ?
H9A C9A H9B 108.0 . . ?
C11A C10A C9A 115.76(18) . . ?
C11A C10A H10A 122.1 . . ?
C9A C10A H10A 122.1 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 124.0 . . ?
C16A C15A Br1A 114.8 . . ?
C28A C15A Br1A 121.0 . . ?
C15A C16A C17A 126.5 . . ?
C15A C16A C21A 114.7 . . ?
C17A C16A C21A 118.7 . . ?
C18A C17A C16A 122.2 . . ?
C18A C17A H17A 118.9 . . ?
C16A C17A H17A 118.9 . . ?
C17A C18A C19A 118.2 . . ?
C17A C18A H18A 120.9 . . ?
C19A C18A H18A 120.9 . . ?
C18A C19A C20A 123.5 . . ?
C18A C19A H19A 118.2 . . ?
C20A C19A H19A 118.2 . . ?
C21A C20A C19A 119.9 . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C20A C21A C22A 122.4 . . ?
C20A C21A C16A 117.4 . . ?
C22A C21A C16A 119.4 . . ?
C23A C22A C21A 124.8 . . ?
C23A C22A H22A 117.6 . . ?
C21A C22A H22A 117.6 . . ?
C22A C23A C28A 116.5 . . ?
C22A C23A C24A 122.2 . . ?
C28A C23A C24A 120.6 . . ?
C25A C24A C23A 121.7 . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C26A 118.6 . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A H25A 120.7 . . ?
C25A C26A C27A 120.3 . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A H26A 119.8 . . ?
C28A C27A C26A 121.6 . . ?
C28A C27A H27A 119.2 . . ?
C26A C27A H27A 119.2 . . ?
C23A C28A C27A 116.9 . . ?
C23A C28A C15A 119.7 . . ?
C27A C28A C15A 123.4 . . ?
O1B C1B N1B 124.3(11) . . ?
O1B C1B C2B 127.4(12) . . ?
N1B C1B C2B 108.3(8) . . ?
C1B C2B C22B 108.7(7) . . ?
C1B C2B C3B 105.1(8) . . ?
C22B C2B C3B 110.0(6) . . ?
C1B C2B S1B 102.6(6) . . ?
C22B C2B S1B 110.5(6) . . ?
C3B C2B S1B 119.0(6) . . ?
C4B C3B C15B 112.5(8) . . ?
C4B C3B C2B 104.3(7) . . ?
C15B C3B C2B 106.8(6) . . ?
C4B C3B S2B 105.1(6) . . ?
C15B C3B S2B 109.3(5) . . ?
C2B C3B S2B 118.9(6) . . ?
O2B C4B N1B 126.8(11) . . ?
O2B C4B C3B 126.6(10) . . ?
N1B C4B C3B 106.5(10) . . ?
O3B C5B N2B 124.2(12) . . ?
O3B C5B C6B 129.0(10) . . ?
N2B C5B C6B 106.7(9) . . ?
C7B C6B C5B 109.7(9) . . ?
C7B C6B S1B 126.4(9) . . ?
C5B C6B S1B 123.8(7) . . ?
C6B C7B C8B 108.1(9) . . ?
C6B C7B S2B 126.9(8) . . ?
C8B C7B S2B 125.0(7) . . ?
O4B C8B N2B 122.9(10) . . ?
O4B C8B C7B 130.9(11) . . ?
N2B C8B C7B 106.2(8) . . ?
C13B C12B N2B 113.0(10) . . ?
C13B C12B H12C 109.0 . . ?
N2B C12B H12C 109.0 . . ?
C13B C12B H12D 109.0 . . ?
N2B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 130.1(17) . . ?
C14B C13B H13B 115.0 . . ?
C12B C13B H13B 115.0 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C28B C15B C16B 110.1(7) . . ?
C28B C15B C3B 106.6(7) . . ?
C16B C15B C3B 106.6(6) . . ?
C28B C15B Br1B 111.5(5) . . ?
C16B C15B Br1B 111.1(6) . . ?
C3B C15B Br1B 110.7(5) . . ?
C17B C16B C21B 120.5(8) . . ?
C17B C16B C15B 127.6(8) . . ?
C21B C16B C15B 111.9(8) . . ?
C16B C17B C18B 120.2(9) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C19B C18B C17B 119.7(10) . . ?
C19B C18B H18B 120.1 . . ?
C17B C18B H18B 120.1 . . ?
C18B C19B C20B 120.1(9) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 118.4(9) . . ?
C21B C20B H20B 120.8 . . ?
C19B C20B H20B 120.8 . . ?
C20B C21B C16B 121.2(9) . . ?
C20B C21B C22B 124.8(8) . . ?
C16B C21B C22B 113.8(7) . . ?
C23B C22B C21B 109.1(6) . . ?
C23B C22B C2B 107.3(6) . . ?
C21B C22B C2B 105.5(7) . . ?
C23B C22B H22B 111.5 . . ?
C21B C22B H22B 111.5 . . ?
C2B C22B H22B 111.5 . . ?
C24B C23B C28B 120.4(8) . . ?
C24B C23B C22B 126.5(8) . . ?
C28B C23B C22B 113.0(8) . . ?
C23B C24B C25B 119.3(9) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C26B C25B C24B 119.6(10) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C27B C26B C25B 122.1(9) . . ?
C27B C26B H26B 118.9 . . ?
C25B C26B H26B 118.9 . . ?
C26B C27B C28B 117.9(9) . . ?
C26B C27B H27B 121.0 . . ?
C28B C27B H27B 121.0 . . ?
C27B C28B C23B 120.5(9) . . ?
C27B C28B C15B 127.4(8) . . ?
C23B C28B C15B 112.0(7) . . ?
C1B N1B C4B 115.4(8) . . ?
C1B N1B C9B 121.7(10) . . ?
C4B N1B C9B 122.9(11) . . ?
N1B C9B C10B 108.02(15) . . ?
N1B C9B H9C 110.1 . . ?
C10B C9B H9C 110.1 . . ?
N1B C9B H9D 110.1 . . ?
C10B C9B H9D 110.1 . . ?
H9C C9B H9D 108.4 . . ?
C11B C10B C9B 115.75(18) . . ?
C11B C10B H10B 122.1 . . ?
C9B C10B H10B 122.1 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N1C C9C C10C 108.00(15) . . ?
N1C C9C H9E 110.1 . . ?
C10C C9C H9E 110.1 . . ?
N1C C9C H9F 110.1 . . ?
C10C C9C H9F 110.1 . . ?
H9E C9C H9F 108.4 . . ?
C11C C10C C9C 115.78(18) . . ?
C11C C10C H10C 122.1 . . ?
C9C C10C H10C 122.1 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C5B N2B C8B 109.3(9) . . ?
C5B N2B C12B 125.6(10) . . ?
C8B N2B C12B 125.1(9) . . ?
C6B S1B C2B 99.9(4) . . ?
C7B S2B C3B 102.5(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 -178.1 . . . . ?
N1A C1A C2A C3A 2.1 . . . . ?
O1A C1A C2A S1A 2.3 . . . . ?
N1A C1A C2A S1A -177.4 . . . . ?
C1A C2A C3A C4A -3.4 . . . . ?
S1A C2A C3A C4A 176.1 . . . . ?
C1A C2A C3A S2A -178.8 . . . . ?
S1A C2A C3A S2A 0.7 . . . . ?
C2A C3A C4A O2A -178.2 . . . . ?
S2A C3A C4A O2A -2.0 . . . . ?
C2A C3A C4A N1A 3.8 . . . . ?
S2A C3A C4A N1A 180.0 . . . . ?
O3A C5A C6A C7A -178.3 . . . . ?
N2A C5A C6A C7A 2.7 . . . . ?
O3A C5A C6A S1A -1.4 . . . . ?
N2A C5A C6A S1A 179.6 . . . . ?
C5A C6A C7A C8A -2.9 . . . . ?
S1A C6A C7A C8A -179.4 . . . . ?
C5A C6A C7A S2A 179.5 . . . . ?
S1A C6A C7A S2A 3.1 . . . . ?
C6A C7A C8A O4A -178.9 . . . . ?
S2A C7A C8A O4A -1.0 . . . . ?
C6A C7A C8A N2A 2.2 . . . . ?
S2A C7A C8A N2A -179.9 . . . . ?
N2A C12A C13A C14A 132.9 . . . . ?
O2A C4A N1A C1A 179.5 . . . . ?
C3A C4A N1A C1A -2.4 . . . . ?
O2A C4A N1A C9A 2.7 . . . . ?
C3A C4A N1A C9A -179.2 . . . . ?
O1A C1A N1A C4A -179.4 . . . . ?
C2A C1A N1A C4A 0.4 . . . . ?
O1A C1A N1A C9A -2.7 . . . . ?
C2A C1A N1A C9A 177.1 . . . . ?
O3A C5A N2A C8A -179 . . . . ?
C6A C5A N2A C8A -1.2 . . . . ?
O3A C5A N2A C12A 0.6 . . . . ?
C6A C5A N2A C12A 179.6 . . . . ?
O4A C8A N2A C5A -179.3 . . . . ?
C7A C8A N2A C5A -0.5 . . . . ?
O4A C8A N2A C12A 1 . . . . ?
C7A C8A N2A C12A 178.7 . . . . ?
C13A C12A N2A C5A -81.9 . . . . ?
C13A C12A N2A C8A 99.0 . . . . ?
C7A C6A S1A C2A -6.5 . . . . ?
C5A C6A S1A C2A 177.3 . . . . ?
C3A C2A S1A C6A 5.0 . . . . ?
C1A C2A S1A C6A -175.6 . . . . ?
C2A C3A S2A C7A -4.7 . . . . ?
C4A C3A S2A C7A -179.7 . . . . ?
C6A C7A S2A C3A 2.9 . . . . ?
C8A C7A S2A C3A -174.3 . . . . ?
C4A N1A C9A C10A 121.0(17) . . . . ?
C1A N1A C9A C10A -55.2(17) . . . . ?
N1A C9A C10A C11A -121(3) . . . . ?
C28A C15A C16A C17A 179.0 . . . . ?
Br1A C15A C16A C17A -5.1 . . . . ?
C28A C15A C16A C21A 4.0 . . . . ?
Br1A C15A C16A C21A 179.9 . . . . ?
C15A C16A C17A C18A -171.9 . . . . ?
C21A C16A C17A C18A 3.0 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2.1 . . . . ?
C18A C19A C20A C21A 0.9 . . . . ?
C19A C20A C21A C22A 171.7 . . . . ?
C19A C20A C21A C16A 2.2 . . . . ?
C15A C16A C21A C20A 171.4 . . . . ?
C17A C16A C21A C20A -4.0 . . . . ?
C15A C16A C21A C22A 1.6 . . . . ?
C17A C16A C21A C22A -173.8 . . . . ?
C20A C21A C22A C23A -178.8 . . . . ?
C16A C21A C22A C23A -11 . . . . ?
C21A C22A C23A C28A 12 . . . . ?
C21A C22A C23A C24A -178.8 . . . . ?
C22A C23A C24A C25A -171.5 . . . . ?
C28A C23A C24A C25A -1.6 . . . . ?
C23A C24A C25A C26A 0.8 . . . . ?
C24A C25A C26A C27A -3.2 . . . . ?
C25A C26A C27A C28A 6.7 . . . . ?
C22A C23A C28A C27A 175.2 . . . . ?
C24A C23A C28A C27A 4.8 . . . . ?
C22A C23A C28A C15A -4.9 . . . . ?
C24A C23A C28A C15A -175.3 . . . . ?
C26A C27A C28A C23A -7.3 . . . . ?
C26A C27A C28A C15A 172.7 . . . . ?
C16A C15A C28A C23A -2.4 . . . . ?
Br1A C15A C28A C23A -178.2 . . . . ?
C16A C15A C28A C27A 177.5 . . . . ?
Br1A C15A C28A C27A 1.8 . . . . ?
O1B C1B C2B C22B -56.5(14) . . . . ?
N1B C1B C2B C22B 125.0(8) . . . . ?
O1B C1B C2B C3B -174.2(10) . . . . ?
N1B C1B C2B C3B 7.2(10) . . . . ?
O1B C1B C2B S1B 60.6(12) . . . . ?
N1B C1B C2B S1B -117.9(8) . . . . ?
C1B C2B C3B C4B -5.8(9) . . . . ?
C22B C2B C3B C4B -122.7(8) . . . . ?
S1B C2B C3B C4B 108.3(8) . . . . ?
C1B C2B C3B C15B 113.5(8) . . . . ?
C22B C2B C3B C15B -3.4(9) . . . . ?
S1B C2B C3B C15B -132.4(6) . . . . ?
C1B C2B C3B S2B -122.3(7) . . . . ?
C22B C2B C3B S2B 120.8(7) . . . . ?
S1B C2B C3B S2B -8.2(9) . . . . ?
C15B C3B C4B O2B 70.5(13) . . . . ?
C2B C3B C4B O2B -174.2(10) . . . . ?
S2B C3B C4B O2B -48.4(13) . . . . ?
C15B C3B C4B N1B -112.9(8) . . . . ?
C2B C3B C4B N1B 2.4(9) . . . . ?
S2B C3B C4B N1B 128.2(7) . . . . ?
O3B C5B C6B C7B -177.9(9) . . . . ?
N2B C5B C6B C7B -1.0(9) . . . . ?
O3B C5B C6B S1B 4.2(14) . . . . ?
N2B C5B C6B S1B -178.9(6) . . . . ?
C5B C6B C7B C8B -0.8(9) . . . . ?
S1B C6B C7B C8B 177.1(6) . . . . ?
C5B C6B C7B S2B -179.4(6) . . . . ?
S1B C6B C7B S2B -1.5(12) . . . . ?
C6B C7B C8B O4B 180.0(9) . . . . ?
S2B C7B C8B O4B -1.4(14) . . . . ?
C6B C7B C8B N2B 2.2(9) . . . . ?
S2B C7B C8B N2B -179.2(6) . . . . ?
N2B C12B C13B C14B 131(2) . . . . ?
C4B C3B C15B C28B 174.7(7) . . . . ?
C2B C3B C15B C28B 60.9(8) . . . . ?
S2B C3B C15B C28B -68.9(7) . . . . ?
C4B C3B C15B C16B 57.1(9) . . . . ?
C2B C3B C15B C16B -56.7(9) . . . . ?
S2B C3B C15B C16B 173.4(6) . . . . ?
C4B C3B C15B Br1B -63.9(8) . . . . ?
C2B C3B C15B Br1B -177.7(6) . . . . ?
S2B C3B C15B Br1B 52.4(7) . . . . ?
C28B C15B C16B C17B 129.0(9) . . . . ?
C3B C15B C16B C17B -115.7(9) . . . . ?
Br1B C15B C16B C17B 5.0(11) . . . . ?
C28B C15B C16B C21B -52.4(9) . . . . ?
C3B C15B C16B C21B 62.9(9) . . . . ?
Br1B C15B C16B C21B -176.4(6) . . . . ?
C21B C16B C17B C18B -0.9(13) . . . . ?
C15B C16B C17B C18B 177.5(8) . . . . ?
C16B C17B C18B C19B 0.8(14) . . . . ?
C17B C18B C19B C20B -0.8(14) . . . . ?
C18B C19B C20B C21B 1.0(14) . . . . ?
C19B C20B C21B C16B -1.1(13) . . . . ?
C19B C20B C21B C22B -175.7(8) . . . . ?
C17B C16B C21B C20B 1.1(13) . . . . ?
C15B C16B C21B C20B -177.6(8) . . . . ?
C17B C16B C21B C22B 176.2(8) . . . . ?
C15B C16B C21B C22B -2.5(10) . . . . ?
C20B C21B C22B C23B -130.0(9) . . . . ?
C16B C21B C22B C23B 55.1(9) . . . . ?
C20B C21B C22B C2B 115.0(9) . . . . ?
C16B C21B C22B C2B -59.9(9) . . . . ?
C1B C2B C22B C23B -170.5(8) . . . . ?
C3B C2B C22B C23B -55.9(9) . . . . ?
S1B C2B C22B C23B 77.6(7) . . . . ?
C1B C2B C22B C21B -54.2(9) . . . . ?
C3B C2B C22B C21B 60.4(8) . . . . ?
S1B C2B C22B C21B -166.1(5) . . . . ?
C21B C22B C23B C24B 131.3(9) . . . . ?
C2B C22B C23B C24B -114.8(9) . . . . ?
C21B C22B C23B C28B -52.4(9) . . . . ?
C2B C22B C23B C28B 61.4(9) . . . . ?
C28B C23B C24B C25B 0.7(12) . . . . ?
C22B C23B C24B C25B 176.7(7) . . . . ?
C23B C24B C25B C26B 0.9(12) . . . . ?
C24B C25B C26B C27B -1.0(13) . . . . ?
C25B C26B C27B C28B -0.7(13) . . . . ?
C26B C27B C28B C23B 2.3(12) . . . . ?
C26B C27B C28B C15B -174.6(8) . . . . ?
C24B C23B C28B C27B -2.4(12) . . . . ?
C22B C23B C28B C27B -178.9(8) . . . . ?
C24B C23B C28B C15B 175.0(8) . . . . ?
C22B C23B C28B C15B -1.5(9) . . . . ?
C16B C15B C28B C27B -128.2(9) . . . . ?
C3B C15B C28B C27B 116.5(9) . . . . ?
Br1B C15B C28B C27B -4.4(11) . . . . ?
C16B C15B C28B C23B 54.6(9) . . . . ?
C3B C15B C28B C23B -60.7(8) . . . . ?
Br1B C15B C28B C23B 178.5(5) . . . . ?
O1B C1B N1B C4B 175.1(10) . . . . ?
C2B C1B N1B C4B -6.3(12) . . . . ?
O1B C1B N1B C9B -4.1(15) . . . . ?
C2B C1B N1B C9B 174.5(6) . . . . ?
O2B C4B N1B C1B 178.9(11) . . . . ?
C3B C4B N1B C1B 2.3(12) . . . . ?
O2B C4B N1B C9B -1.9(16) . . . . ?
C3B C4B N1B C9B -178.6(6) . . . . ?
C1B N1B C9B C10B 85.9(18) . . . . ?
C4B N1B C9B C10B -93.3(16) . . . . ?
N1B C9B C10B C11B -140(4) . . . . ?
N1C C9C C10C C11C 121.1(12) . . . . ?
O3B C5B N2B C8B 179.4(8) . . . . ?
C6B C5B N2B C8B 2.3(10) . . . . ?
O3B C5B N2B C12B -1.1(15) . . . . ?
C6B C5B N2B C12B -178.1(8) . . . . ?
O4B C8B N2B C5B 179.2(8) . . . . ?
C7B C8B N2B C5B -2.8(9) . . . . ?
O4B C8B N2B C12B -0.4(14) . . . . ?
C7B C8B N2B C12B 177.7(8) . . . . ?
C13B C12B N2B C5B -77.4(13) . . . . ?
C13B C12B N2B C8B 102.0(12) . . . . ?
C7B C6B S1B C2B -40.2(8) . . . . ?
C5B C6B S1B C2B 137.4(7) . . . . ?
C1B C2B S1B C6B 156.7(7) . . . . ?
C22B C2B S1B C6B -87.5(6) . . . . ?
C3B C2B S1B C6B 41.2(7) . . . . ?
C6B C7B S2B C3B 39.6(8) . . . . ?
C8B C7B S2B C3B -138.8(7) . . . . ?
C4B C3B S2B C7B -147.1(7) . . . . ?
C15B C3B S2B C7B 91.9(6) . . . . ?
C2B C3B S2B C7B -31.0(7) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.088


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_49days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409368'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.91(C28 H19 Br N2 O4 S2), 0.09(C14 H10 N2 O4 S2), 0.09(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.7386(12)
_cell_length_b                   14.1989(11)
_cell_length_c                   14.6254(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.594(4)
_cell_angle_gamma                90
_cell_volume                     2476.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3715
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      28.18

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.868
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.9029
_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            34735
_diffrn_reflns_av_unetI/netI     0.1423
_diffrn_reflns_av_R_equivalents  0.3077
_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         2.869
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             4364
_reflns_number_gt                2289
_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)+27.7548P] 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         4364
_refine_ls_number_parameters     369
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.045
_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
C1A C 0.174(3) 0.3359(16) 0.021(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C2A C 0.199(3) 0.3265(18) 0.128(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C3A C 0.309(3) 0.321(2) 0.171(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C4A C 0.358(3) 0.3209(19) 0.088(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C5A C 0.126(5) 0.323(4) 0.378(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C6A C 0.178(4) 0.321(3) 0.298(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C7A C 0.285(4) 0.314(3) 0.337(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C8A C 0.311(5) 0.315(4) 0.446(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C12A C 0.198(7) 0.321(5) 0.556(4) 0.059(9) Uiso 0.090(3) 1 d DG U P A 1
H12A H 0.2654 0.2939 0.6066 0.070 Uiso 0.090(3) 1 calc R U P A 1
H12B H 0.1322 0.2823 0.5542 0.070 Uiso 0.090(3) 1 calc R U P A 1
C13A C 0.181(8) 0.427(5) 0.583(4) 0.059(9) Uiso 0.090(3) 1 d DG U P A 1
H13A H 0.2272 0.4763 0.5757 0.070 Uiso 0.090(3) 1 calc R U P A 1
C14A C 0.100(8) 0.441(6) 0.615(5) 0.059(9) Uiso 0.090(3) 1 d DG U P A 1
H14A H 0.0549 0.3898 0.6210 0.070 Uiso 0.090(3) 1 calc R U P A 1
H14B H 0.0850 0.5029 0.6318 0.070 Uiso 0.090(3) 1 calc R U P A 1
N1A N 0.273(3) 0.3323(15) 0.002(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
N2A N 0.211(6) 0.320(4) 0.461(4) 0.059(9) Uiso 0.090(3) 1 d DG U P A 1
O1A O 0.084(3) 0.345(2) -0.039(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
O2A O 0.453(3) 0.315(3) 0.093(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
O3A O 0.029(5) 0.327(4) 0.367(5) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
O4A O 0.401(6) 0.311(5) 0.503(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
S1A S 0.094(3) 0.323(3) 0.178(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
S2A S 0.394(3) 0.308(3) 0.286(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C9A C 0.284(4) 0.335(2) -0.097(3) 0.059(9) Uiso 0.090(3) 1 d DG U P A 1
H9A H 0.3625 0.3289 -0.0941 0.070 Uiso 0.090(3) 1 calc R U P A 1
H9B H 0.2490 0.3917 -0.1354 0.070 Uiso 0.090(3) 1 calc R U P A 1
C10A C 0.213(2) 0.2423(18) -0.137(3) 0.059(9) Uiso 0.090(3) 1 d D U P A 1
H10A H 0.1416 0.2323 -0.1307 0.070 Uiso 0.090(3) 1 calc R U P A 1
C11A C 0.257(3) 0.181(2) -0.177(3) 0.059(9) Uiso 0.090(3) 1 d D U P A 1
H11A H 0.3283 0.1936 -0.1822 0.070 Uiso 0.090(3) 1 calc R U P A 1
H11B H 0.2188 0.1245 -0.2024 0.070 Uiso 0.090(3) 1 calc R U P A 1
C15A C 0.3849(17) 0.556(2) 0.204(2) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C16A C 0.338(2) 0.567(3) 0.105(2) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C17A C 0.397(4) 0.572(5) 0.037(2) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H17A H 0.4748 0.5580 0.0594 0.070 Uiso 0.090(3) 1 calc R U P A 1
C18A C 0.346(5) 0.595(7) -0.059(2) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H18A H 0.3865 0.5969 -0.1020 0.070 Uiso 0.090(3) 1 calc R U P A 1
C19A C 0.236(5) 0.614(7) -0.090(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H19A H 0.1999 0.6324 -0.1562 0.070 Uiso 0.090(3) 1 calc R U P A 1
C20A C 0.171(4) 0.609(6) -0.029(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H20A H 0.0931 0.6225 -0.0552 0.070 Uiso 0.090(3) 1 calc R U P A 1
C21A C 0.220(2) 0.584(4) 0.069(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C22A C 0.1643(19) 0.589(4) 0.135(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H22A H 0.0885 0.6095 0.1108 0.070 Uiso 0.090(3) 1 calc R U P A 1
C23A C 0.209(2) 0.567(4) 0.231(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
C24A C 0.147(4) 0.572(6) 0.295(6) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H24A H 0.0686 0.5830 0.2679 0.070 Uiso 0.090(3) 1 calc R U P A 1
C25A C 0.196(5) 0.561(7) 0.394(5) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H25A H 0.1527 0.5644 0.4348 0.070 Uiso 0.090(3) 1 calc R U P A 1
C26A C 0.309(5) 0.547(7) 0.432(4) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H26A H 0.3457 0.5425 0.5007 0.070 Uiso 0.090(3) 1 calc R U P A 1
C27A C 0.371(4) 0.538(5) 0.369(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
H27A H 0.4477 0.5211 0.3964 0.070 Uiso 0.090(3) 1 calc R U P A 1
C28A C 0.323(2) 0.554(3) 0.269(3) 0.059(9) Uiso 0.090(3) 1 d G U P A 1
Br1A Br 0.5390(17) 0.534(3) 0.252(2) 0.175(15) Uani 0.090(3) 1 d G . P A 1
C1B C 0.1602(12) 0.3418(8) 0.0367(9) 0.050(3) Uani 0.910(3) 1 d . . P A 2
C2B C 0.1936(8) 0.3772(6) 0.1389(8) 0.034(3) Uani 0.910(3) 1 d . . P A 2
C3B C 0.3237(9) 0.3630(7) 0.1849(7) 0.037(3) Uani 0.910(3) 1 d . . P A 2
C4B C 0.3549(12) 0.3113(8) 0.1065(9) 0.050(3) Uani 0.910(3) 1 d . . P A 2
C5B C 0.1250(11) 0.3283(8) 0.3857(10) 0.047(3) Uani 0.910(3) 1 d . . P A 2
C6B C 0.1749(9) 0.3133(7) 0.3110(8) 0.037(3) Uani 0.910(3) 1 d . . P A 2
C7B C 0.2893(10) 0.3072(7) 0.3539(8) 0.041(3) Uani 0.910(3) 1 d . . P A 2
C8B C 0.3181(11) 0.3189(8) 0.4604(9) 0.043(3) Uani 0.910(3) 1 d . . P A 2
C12B C 0.2002(13) 0.3411(8) 0.5683(10) 0.057(4) Uani 0.910(3) 1 d . . P A 2
H12C H 0.2682 0.3173 0.6204 0.069 Uiso 0.910(3) 1 calc R U P A 2
H12D H 0.1361 0.3020 0.5688 0.069 Uiso 0.910(3) 1 calc R U P A 2
C13B C 0.1807(15) 0.4381(11) 0.5901(11) 0.071(4) Uani 0.910(3) 1 d . . P A 2
H13B H 0.2310 0.4846 0.5831 0.085 Uiso 0.910(3) 1 calc R U P A 2
C14B C 0.103(2) 0.4650(14) 0.6172(15) 0.128(8) Uani 0.910(3) 1 d . . P A 2
H14C H 0.0514 0.4207 0.6250 0.153 Uiso 0.910(3) 1 calc R U P A 2
H14D H 0.0965 0.5299 0.6300 0.153 Uiso 0.910(3) 1 calc R U P A 2
C15B C 0.3806(9) 0.4644(8) 0.2060(8) 0.042(3) Uani 0.910(3) 1 d . . P A 2
C16B C 0.3418(9) 0.5169(6) 0.1103(8) 0.035(3) Uani 0.910(3) 1 d . . P A 2
C17B C 0.4029(9) 0.5513(8) 0.0593(8) 0.043(3) Uani 0.910(3) 1 d . . P A 2
H17B H 0.4821 0.5443 0.0845 0.052 Uiso 0.910(3) 1 calc R U P A 2
C18B C 0.3525(11) 0.5967(9) -0.0291(9) 0.051(3) Uani 0.910(3) 1 d . . P A 2
H18B H 0.3969 0.6202 -0.0643 0.061 Uiso 0.910(3) 1 calc R U P A 2
C19B C 0.2356(12) 0.6078(10) -0.0664(9) 0.056(4) Uani 0.910(3) 1 d . . P A 2
H19B H 0.2004 0.6385 -0.1272 0.067 Uiso 0.910(3) 1 calc R U P A 2
C20B C 0.1722(9) 0.5741(7) -0.0144(8) 0.040(3) Uani 0.910(3) 1 d . . P A 2
H20B H 0.0931 0.5820 -0.0390 0.048 Uiso 0.910(3) 1 calc R U P A 2
C21B C 0.2234(8) 0.5288(7) 0.0734(8) 0.036(3) Uani 0.910(3) 1 d . . P A 2
C22B C 0.1662(8) 0.4828(6) 0.1357(8) 0.037(3) Uani 0.910(3) 1 d . . P A 2
H22B H 0.0834 0.4937 0.1085 0.045 Uiso 0.910(3) 1 calc R U P A 2
C23B C 0.2160(8) 0.5182(6) 0.2393(8) 0.035(3) Uani 0.910(3) 1 d . . P A 2
C24B C 0.1580(9) 0.5526(8) 0.2957(10) 0.044(3) Uani 0.910(3) 1 d . . P A 2
H24B H 0.0786 0.5583 0.2695 0.053 Uiso 0.910(3) 1 calc R U P A 2
C25B C 0.2180(11) 0.5793(8) 0.3929(9) 0.049(3) Uani 0.910(3) 1 d . . P A 2
H25B H 0.1797 0.6018 0.4338 0.059 Uiso 0.910(3) 1 calc R U P A 2
C26B C 0.3331(10) 0.5723(7) 0.4276(9) 0.047(3) Uani 0.910(3) 1 d . . P A 2
H26B H 0.3732 0.5921 0.4926 0.057 Uiso 0.910(3) 1 calc R U P A 2
C27B C 0.3920(10) 0.5385(9) 0.3733(9) 0.047(3) Uani 0.910(3) 1 d . . P A 2
H27B H 0.4715 0.5344 0.4001 0.056 Uiso 0.910(3) 1 calc R U P A 2
C28B C 0.3338(8) 0.5097(6) 0.2771(8) 0.032(3) Uani 0.910(3) 1 d . . P A 2
N1B N 0.2558(9) 0.3023(6) 0.0251(5) 0.053(3) Uani 0.077(3) 1 d D . P A 2
C9B C 0.2507(11) 0.2553(5) -0.0650(6) 0.066(4) Uani 0.077(3) 1 d D . P A 2
H9C H 0.1793 0.2201 -0.0927 0.079 Uiso 0.077(3) 1 calc R U P A 2
H9D H 0.3135 0.2101 -0.0517 0.079 Uiso 0.077(3) 1 calc R U P A 2
C10B C 0.259(4) 0.3333(8) -0.1398(11) 0.059(9) Uiso 0.077(3) 1 d D U P A 2
H10B H 0.3037 0.3881 -0.1192 0.070 Uiso 0.077(3) 1 calc R U P A 2
C11B C 0.201(7) 0.318(4) -0.2302(12) 0.059(9) Uiso 0.077(3) 1 d D U P A 2
H11C H 0.1567 0.2621 -0.2484 0.070 Uiso 0.077(3) 1 calc R U P A 2
H11D H 0.2020 0.3617 -0.2788 0.070 Uiso 0.077(3) 1 calc R U P A 2
N1C N 0.2558(9) 0.3023(6) 0.0251(5) 0.053(3) Uani 0.833(3) 1 d D . P B 3
C9C C 0.2507(11) 0.2553(5) -0.0650(6) 0.066(4) Uani 0.833(3) 1 d D . P B 3
H9E H 0.1808 0.2180 -0.0912 0.079 Uiso 0.833(3) 1 calc R U P B 3
H9F H 0.3152 0.2121 -0.0522 0.079 Uiso 0.833(3) 1 calc R U P B 3
C10C C 0.2536(10) 0.3336(7) -0.1413(6) 0.070(5) Uani 0.833(3) 1 d D . P B 3
H10C H 0.1992 0.3824 -0.1612 0.084 Uiso 0.833(3) 1 calc R U P B 3
C11C C 0.3343(10) 0.3270(10) -0.1747(9) 0.088(6) Uani 0.833(3) 1 d D . P B 3
H11E H 0.3874 0.2774 -0.1533 0.106 Uiso 0.833(3) 1 calc R U P B 3
H11F H 0.3408 0.3718 -0.2207 0.106 Uiso 0.833(3) 1 calc R U P B 3
N2B N 0.2143(10) 0.3304(7) 0.4750(7) 0.053(3) Uani 0.910(3) 1 d . . P A 2
O1B O 0.0691(8) 0.3457(6) -0.0258(6) 0.069(3) Uani 0.910(3) 1 d . . P A 2
O2B O 0.4443(8) 0.2805(6) 0.1133(6) 0.059(2) Uani 0.910(3) 1 d . . P A 2
O3B O 0.0269(9) 0.3347(7) 0.3770(8) 0.068(3) Uani 0.910(3) 1 d . . P A 2
O4B O 0.4065(8) 0.3203(6) 0.5248(6) 0.049(2) Uani 0.910(3) 1 d . . P A 2
S1B S 0.1010(3) 0.3066(3) 0.1862(3) 0.0510(11) Uani 0.910(3) 1 d . . P A 2
S2B S 0.3818(3) 0.2889(2) 0.2967(3) 0.0416(10) Uani 0.910(3) 1 d . . P A 2
Br1B Br 0.5430(1) 0.45582(10) 0.25994(11) 0.0500(4) Uani 0.910(3) 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 1.1766 . ?
C1A N1A 1.3867 . ?
C1A C2A 1.4865 . ?
C2A C3A 1.3239 . ?
C2A S1A 1.7376 . ?
C3A C4A 1.5462 . ?
C3A S2A 1.6581 . ?
C4A O2A 1.1948 . ?
C4A N1A 1.3410 . ?
C5A O3A 1.1923 . ?
C5A N2A 1.3208 . ?
C5A C6A 1.5295 . ?
C6A C7A 1.2802 . ?
C6A S1A 1.6964 . ?
C7A C8A 1.5097 . ?
C7A S2A 1.7994 . ?
C8A O4A 1.1540 . ?
C8A N2A 1.3745 . ?
C12A N2A 1.4580 . ?
C12A C13A 1.5865 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2872 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.5151 . ?
C9A C10A 1.5864(11) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.2872(10) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3766 . ?
C15A C28A 1.4276 . ?
C15A Br1A 1.8634 . ?
C16A C21A 1.4275 . ?
C16A C17A 1.4406 . ?
C17A C18A 1.3530 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3382 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4150 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3910 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3938 . ?
C22A C23A 1.3580 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.3717 . ?
C23A C24A 1.4149 . ?
C24A C25A 1.3659 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3612 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.4082 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3980 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.200(13) . ?
C1B N1B 1.404(15) . ?
C1B C2B 1.490(15) . ?
C2B C22B 1.536(13) . ?
C2B C3B 1.568(14) . ?
C2B S1B 1.857(11) . ?
C3B C4B 1.525(16) . ?
C3B C15B 1.593(14) . ?
C3B S2B 1.865(11) . ?
C4B O2B 1.192(14) . ?
C4B N1B 1.404(15) . ?
C5B O3B 1.214(13) . ?
C5B N2B 1.399(14) . ?
C5B C6B 1.460(16) . ?
C6B C7B 1.372(14) . ?
C6B S1B 1.737(11) . ?
C7B C8B 1.479(15) . ?
C7B S2B 1.688(13) . ?
C8B O4B 1.187(12) . ?
C8B N2B 1.422(15) . ?
C12B N2B 1.446(14) . ?
C12B C13B 1.455(17) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.243(19) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.508(14) . ?
C15B C28B 1.512(15) . ?
C15B Br1B 1.942(10) . ?
C16B C17B 1.344(14) . ?
C16B C21B 1.422(13) . ?
C17B C18B 1.383(14) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.403(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.376(16) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.378(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.502(14) . ?
C22B C23B 1.508(14) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.377(15) . ?
C23B C28B 1.410(13) . ?
C24B C25B 1.409(15) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.376(15) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.359(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.400(14) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4581(9) . ?
C9B C10B 1.5864(10) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.2872(11) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N1C C9C 1.4581(9) . ?
C9C C10C 1.5862(10) . ?
C9C H9E 0.9899 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.2871(11) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 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 124.6 . . ?
O1A C1A C2A 126.1 . . ?
N1A C1A C2A 109.3 . . ?
C3A C2A C1A 107.6 . . ?
C3A C2A S1A 130.2 . . ?
C1A C2A S1A 122.1 . . ?
C2A C3A C4A 106.3 . . ?
C2A C3A S2A 133.4 . . ?
C4A C3A S2A 120.1 . . ?
O2A C4A N1A 122.7 . . ?
O2A C4A C3A 128.7 . . ?
N1A C4A C3A 108.5 . . ?
O3A C5A N2A 126.8 . . ?
O3A C5A C6A 127.3 . . ?
N2A C5A C6A 105.9 . . ?
C7A C6A C5A 109.6 . . ?
C7A C6A S1A 130.3 . . ?
C5A C6A S1A 120.0 . . ?
C6A C7A C8A 106.3 . . ?
C6A C7A S2A 132.3 . . ?
C8A C7A S2A 121.4 . . ?
O4A C8A N2A 128.4 . . ?
O4A C8A C7A 124.4 . . ?
N2A C8A C7A 107.2 . . ?
N2A C12A C13A 108.1 . . ?
N2A C12A H12A 110.1 . . ?
C13A C12A H12A 110.1 . . ?
N2A C12A H12B 110.1 . . ?
C13A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C14A C13A C12A 115.77(6) . . ?
C14A C13A H13A 122.1 . . ?
C12A C13A H13A 122.1 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 108.2 . . ?
C4A N1A C9A 125.5 . . ?
C1A N1A C9A 126.2 . . ?
C5A N2A C8A 110.9 . . ?
C5A N2A C12A 123.6 . . ?
C8A N2A C12A 125.5 . . ?
C6A S1A C2A 97.8 . . ?
C3A S2A C7A 95.4 . . ?
N1A C9A C10A 95(2) . . ?
N1A C9A H9A 112.7 . . ?
C10A C9A H9A 112.7 . . ?
N1A C9A H9B 112.7 . . ?
C10A C9A H9B 112.7 . . ?
H9A C9A H9B 110.2 . . ?
C11A C10A C9A 115.80(18) . . ?
C11A C10A H10A 122.1 . . ?
C9A C10A H10A 122.1 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 124.7 . . ?
C16A C15A Br1A 114.7 . . ?
C28A C15A Br1A 120.5 . . ?
C15A C16A C21A 114.5 . . ?
C15A C16A C17A 127.1 . . ?
C21A C16A C17A 118.2 . . ?
C18A C17A C16A 122.9 . . ?
C18A C17A H17A 118.5 . . ?
C16A C17A H17A 118.5 . . ?
C19A C18A C17A 118.0 . . ?
C19A C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
C18A C19A C20A 123.1 . . ?
C18A C19A H19A 118.5 . . ?
C20A C19A H19A 118.5 . . ?
C21A C20A C19A 120.6 . . ?
C21A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C20A C21A C22A 123.1 . . ?
C20A C21A C16A 117.2 . . ?
C22A C21A C16A 118.9 . . ?
C23A C22A C21A 125.5 . . ?
C23A C22A H22A 117.3 . . ?
C21A C22A H22A 117.3 . . ?
C22A C23A C28A 116.3 . . ?
C22A C23A C24A 122.9 . . ?
C28A C23A C24A 120.1 . . ?
C25A C24A C23A 122.4 . . ?
C25A C24A H24A 118.8 . . ?
C23A C24A H24A 118.8 . . ?
C26A C25A C24A 118.4 . . ?
C26A C25A H25A 120.8 . . ?
C24A C25A H25A 120.8 . . ?
C25A C26A C27A 119.8 . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C28A C27A C26A 122.2 . . ?
C28A C27A H27A 118.9 . . ?
C26A C27A H27A 118.9 . . ?
C23A C28A C27A 116.7 . . ?
C23A C28A C15A 119.2 . . ?
C27A C28A C15A 124.1 . . ?
O1B C1B N1B 125.0(11) . . ?
O1B C1B C2B 127.4(12) . . ?
N1B C1B C2B 107.6(9) . . ?
C1B C2B C22B 108.5(9) . . ?
C1B C2B C3B 105.8(9) . . ?
C22B C2B C3B 109.5(8) . . ?
C1B C2B S1B 101.4(7) . . ?
C22B C2B S1B 111.8(8) . . ?
C3B C2B S1B 119.0(7) . . ?
C4B C3B C2B 104.8(9) . . ?
C4B C3B C15B 111.1(9) . . ?
C2B C3B C15B 107.9(8) . . ?
C4B C3B S2B 105.0(7) . . ?
C2B C3B S2B 118.9(8) . . ?
C15B C3B S2B 109.1(7) . . ?
O2B C4B N1B 125.8(11) . . ?
O2B C4B C3B 127.4(12) . . ?
N1B C4B C3B 106.7(10) . . ?
O3B C5B N2B 124.4(13) . . ?
O3B C5B C6B 129.5(12) . . ?
N2B C5B C6B 106.0(10) . . ?
C7B C6B C5B 109.9(10) . . ?
C7B C6B S1B 124.9(9) . . ?
C5B C6B S1B 125.2(8) . . ?
C6B C7B C8B 107.7(11) . . ?
C6B C7B S2B 126.7(9) . . ?
C8B C7B S2B 125.5(8) . . ?
O4B C8B N2B 123.5(11) . . ?
O4B C8B C7B 130.7(12) . . ?
N2B C8B C7B 105.8(10) . . ?
N2B C12B C13B 113.2(11) . . ?
N2B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
N2B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 125.2(17) . . ?
C14B C13B H13B 117.4 . . ?
C12B C13B H13B 117.4 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 110.4(8) . . ?
C16B C15B C3B 106.8(8) . . ?
C28B C15B C3B 104.8(9) . . ?
C16B C15B Br1B 111.2(8) . . ?
C28B C15B Br1B 111.6(7) . . ?
C3B C15B Br1B 111.6(7) . . ?
C17B C16B C21B 119.4(10) . . ?
C17B C16B C15B 129.0(10) . . ?
C21B C16B C15B 111.6(9) . . ?
C16B C17B C18B 121.2(11) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B H17B 119.4 . . ?
C17B C18B C19B 119.7(12) . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B H18B 120.1 . . ?
C20B C19B C18B 119.7(11) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C21B 120.0(10) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B C16B 120.0(10) . . ?
C20B C21B C22B 126.6(9) . . ?
C16B C21B C22B 113.3(9) . . ?
C21B C22B C23B 110.0(8) . . ?
C21B C22B C2B 106.8(9) . . ?
C23B C22B C2B 106.5(8) . . ?
C21B C22B H22B 111.1 . . ?
C23B C22B H22B 111.1 . . ?
C2B C22B H22B 111.1 . . ?
C24B C23B C28B 121.2(10) . . ?
C24B C23B C22B 126.5(9) . . ?
C28B C23B C22B 112.3(9) . . ?
C23B C24B C25B 119.0(10) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C26B C25B C24B 118.9(11) . . ?
C26B C25B H25B 120.6 . . ?
C24B C25B H25B 120.6 . . ?
C27B C26B C25B 123.1(11) . . ?
C27B C26B H26B 118.5 . . ?
C25B C26B H26B 118.5 . . ?
C26B C27B C28B 119.0(10) . . ?
C26B C27B H27B 120.5 . . ?
C28B C27B H27B 120.5 . . ?
C27B C28B C23B 118.9(10) . . ?
C27B C28B C15B 128.1(9) . . ?
C23B C28B C15B 112.9(9) . . ?
C4B N1B C1B 114.8(9) . . ?
C4B N1B C9B 123.4(10) . . ?
C1B N1B C9B 121.8(10) . . ?
N1B C9B C10B 108.09(15) . . ?
N1B C9B H9C 110.1 . . ?
C10B C9B H9C 110.1 . . ?
N1B C9B H9D 110.1 . . ?
C10B C9B H9D 110.1 . . ?
H9C C9B H9D 108.4 . . ?
C11B C10B C9B 115.79(18) . . ?
C11B C10B H10B 122.1 . . ?
C9B C10B H10B 122.1 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N1C C9C C10C 108.07(15) . . ?
N1C C9C H9E 110.1 . . ?
C10C C9C H9E 110.1 . . ?
N1C C9C H9F 110.1 . . ?
C10C C9C H9F 110.1 . . ?
H9E C9C H9F 108.4 . . ?
C11C C10C C9C 115.83(18) . . ?
C11C C10C H10C 122.1 . . ?
C9C C10C H10C 122.1 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C5B N2B C8B 110.6(10) . . ?
C5B N2B C12B 123.6(11) . . ?
C8B N2B C12B 125.8(10) . . ?
C6B S1B C2B 100.5(5) . . ?
C7B S2B C3B 102.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A -178.1 . . . . ?
N1A C1A C2A C3A 2.2 . . . . ?
O1A C1A C2A S1A 2.3 . . . . ?
N1A C1A C2A S1A -177.4 . . . . ?
C1A C2A C3A C4A -3.4 . . . . ?
S1A C2A C3A C4A 176.1 . . . . ?
C1A C2A C3A S2A -178.8 . . . . ?
S1A C2A C3A S2A 0.7 . . . . ?
C2A C3A C4A O2A -178.2 . . . . ?
S2A C3A C4A O2A -2.0 . . . . ?
C2A C3A C4A N1A 3.8 . . . . ?
S2A C3A C4A N1A 180.0 . . . . ?
O3A C5A C6A C7A -178.3 . . . . ?
N2A C5A C6A C7A 2.7 . . . . ?
O3A C5A C6A S1A -1.4 . . . . ?
N2A C5A C6A S1A 179.6 . . . . ?
C5A C6A C7A C8A -2.9 . . . . ?
S1A C6A C7A C8A -179.4 . . . . ?
C5A C6A C7A S2A 179.5 . . . . ?
S1A C6A C7A S2A 3.1 . . . . ?
C6A C7A C8A O4A -178.9 . . . . ?
S2A C7A C8A O4A -1.0 . . . . ?
C6A C7A C8A N2A 2.3 . . . . ?
S2A C7A C8A N2A -179.9 . . . . ?
N2A C12A C13A C14A 133.1 . . . . ?
O2A C4A N1A C1A 179.5 . . . . ?
C3A C4A N1A C1A -2.4 . . . . ?
O2A C4A N1A C9A 2.7 . . . . ?
C3A C4A N1A C9A -179.2 . . . . ?
O1A C1A N1A C4A -179.4 . . . . ?
C2A C1A N1A C4A 0.4 . . . . ?
O1A C1A N1A C9A -2.7 . . . . ?
C2A C1A N1A C9A 177.1 . . . . ?
O3A C5A N2A C8A 179.8 . . . . ?
C6A C5A N2A C8A -1.2 . . . . ?
O3A C5A N2A C12A 0.6 . . . . ?
C6A C5A N2A C12A 179.6 . . . . ?
O4A C8A N2A C5A -179.3 . . . . ?
C7A C8A N2A C5A -0.5 . . . . ?
O4A C8A N2A C12A -0.1 . . . . ?
C7A C8A N2A C12A 178.7 . . . . ?
C13A C12A N2A C5A -81.9 . . . . ?
C13A C12A N2A C8A 99.0 . . . . ?
C7A C6A S1A C2A -6.6 . . . . ?
C5A C6A S1A C2A 177.3 . . . . ?
C3A C2A S1A C6A 5.0 . . . . ?
C1A C2A S1A C6A -175.6 . . . . ?
C2A C3A S2A C7A -4.7 . . . . ?
C4A C3A S2A C7A -179.7 . . . . ?
C6A C7A S2A C3A 2.9 . . . . ?
C8A C7A S2A C3A -174.3 . . . . ?
C4A N1A C9A C10A 116(2) . . . . ?
C1A N1A C9A C10A -60(2) . . . . ?
N1A C9A C10A C11A -131(3) . . . . ?
C28A C15A C16A C21A 4.0 . . . . ?
Br1A C15A C16A C21A 179.9 . . . . ?
C28A C15A C16A C17A 179.0 . . . . ?
Br1A C15A C16A C17A -5.1 . . . . ?
C15A C16A C17A C18A -171.8 . . . . ?
C21A C16A C17A C18A 3.0 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2.1 . . . . ?
C18A C19A C20A C21A 0.9 . . . . ?
C19A C20A C21A C22A 171.6 . . . . ?
C19A C20A C21A C16A 2.2 . . . . ?
C15A C16A C21A C20A 171.5 . . . . ?
C17A C16A C21A C20A -4.0 . . . . ?
C15A C16A C21A C22A 1.6 . . . . ?
C17A C16A C21A C22A -173.9 . . . . ?
C20A C21A C22A C23A -178.8 . . . . ?
C16A C21A C22A C23A -9.5 . . . . ?
C21A C22A C23A C28A 11.0 . . . . ?
C21A C22A C23A C24A -178.8 . . . . ?
C22A C23A C24A C25A -171.4 . . . . ?
C28A C23A C24A C25A -1.6 . . . . ?
C23A C24A C25A C26A 2 . . . . ?
C24A C25A C26A C27A -3.2 . . . . ?
C25A C26A C27A C28A 8 . . . . ?
C22A C23A C28A C27A 175.2 . . . . ?
C24A C23A C28A C27A 6 . . . . ?
C22A C23A C28A C15A -6 . . . . ?
C24A C23A C28A C15A -175.3 . . . . ?
C26A C27A C28A C23A -7.4 . . . . ?
C26A C27A C28A C15A 172.7 . . . . ?
C16A C15A C28A C23A -2.5 . . . . ?
Br1A C15A C28A C23A -178.2 . . . . ?
C16A C15A C28A C27A 177.5 . . . . ?
Br1A C15A C28A C27A 1.8 . . . . ?
O1B C1B C2B C22B -57.1(15) . . . . ?
N1B C1B C2B C22B 122.7(9) . . . . ?
O1B C1B C2B C3B -174.5(11) . . . . ?
N1B C1B C2B C3B 5.3(11) . . . . ?
O1B C1B C2B S1B 60.7(13) . . . . ?
N1B C1B C2B S1B -119.5(8) . . . . ?
C1B C2B C3B C4B -4.9(10) . . . . ?
C22B C2B C3B C4B -121.6(9) . . . . ?
S1B C2B C3B C4B 108.2(9) . . . . ?
C1B C2B C3B C15B 113.6(9) . . . . ?
C22B C2B C3B C15B -3.1(12) . . . . ?
S1B C2B C3B C15B -133.4(8) . . . . ?
C1B C2B C3B S2B -121.7(8) . . . . ?
C22B C2B C3B S2B 121.6(8) . . . . ?
S1B C2B C3B S2B -8.7(11) . . . . ?
C2B C3B C4B O2B -174.2(11) . . . . ?
C15B C3B C4B O2B 69.6(14) . . . . ?
S2B C3B C4B O2B -48.2(14) . . . . ?
C2B C3B C4B N1B 2.8(11) . . . . ?
C15B C3B C4B N1B -113.5(9) . . . . ?
S2B C3B C4B N1B 128.8(7) . . . . ?
O3B C5B C6B C7B -177.8(11) . . . . ?
N2B C5B C6B C7B -0.4(11) . . . . ?
O3B C5B C6B S1B 3.5(17) . . . . ?
N2B C5B C6B S1B -179.1(7) . . . . ?
C5B C6B C7B C8B -0.3(11) . . . . ?
S1B C6B C7B C8B 178.4(7) . . . . ?
C5B C6B C7B S2B 179.3(7) . . . . ?
S1B C6B C7B S2B -2.0(13) . . . . ?
C6B C7B C8B O4B -178.4(11) . . . . ?
S2B C7B C8B O4B 2.1(17) . . . . ?
C6B C7B C8B N2B 0.8(11) . . . . ?
S2B C7B C8B N2B -178.7(7) . . . . ?
N2B C12B C13B C14B 129.8(17) . . . . ?
C4B C3B C15B C16B 57.7(11) . . . . ?
C2B C3B C15B C16B -56.6(11) . . . . ?
S2B C3B C15B C16B 173.0(7) . . . . ?
C4B C3B C15B C28B 174.9(9) . . . . ?
C2B C3B C15B C28B 60.6(10) . . . . ?
S2B C3B C15B C28B -69.8(9) . . . . ?
C4B C3B C15B Br1B -64.0(10) . . . . ?
C2B C3B C15B Br1B -178.4(7) . . . . ?
S2B C3B C15B Br1B 51.3(9) . . . . ?
C28B C15B C16B C17B 128.4(11) . . . . ?
C3B C15B C16B C17B -118.2(12) . . . . ?
Br1B C15B C16B C17B 3.8(14) . . . . ?
C28B C15B C16B C21B -51.7(11) . . . . ?
C3B C15B C16B C21B 61.7(10) . . . . ?
Br1B C15B C16B C21B -176.2(7) . . . . ?
C21B C16B C17B C18B -1.1(16) . . . . ?
C15B C16B C17B C18B 178.8(10) . . . . ?
C16B C17B C18B C19B 0.4(17) . . . . ?
C17B C18B C19B C20B 0.4(18) . . . . ?
C18B C19B C20B C21B -0.6(17) . . . . ?
C19B C20B C21B C16B -0.1(15) . . . . ?
C19B C20B C21B C22B -175.9(11) . . . . ?
C17B C16B C21B C20B 0.9(14) . . . . ?
C15B C16B C21B C20B -179.0(9) . . . . ?
C17B C16B C21B C22B 177.3(9) . . . . ?
C15B C16B C21B C22B -2.7(11) . . . . ?
C20B C21B C22B C23B -128.6(10) . . . . ?
C16B C21B C22B C23B 55.3(11) . . . . ?
C20B C21B C22B C2B 116.2(11) . . . . ?
C16B C21B C22B C2B -59.9(10) . . . . ?
C1B C2B C22B C21B -54.6(11) . . . . ?
C3B C2B C22B C21B 60.4(11) . . . . ?
S1B C2B C22B C21B -165.6(6) . . . . ?
C1B C2B C22B C23B -172.1(9) . . . . ?
C3B C2B C22B C23B -57.1(11) . . . . ?
S1B C2B C22B C23B 76.9(9) . . . . ?
C21B C22B C23B C24B 129.8(11) . . . . ?
C2B C22B C23B C24B -114.8(11) . . . . ?
C21B C22B C23B C28B -52.4(10) . . . . ?
C2B C22B C23B C28B 63.0(11) . . . . ?
C28B C23B C24B C25B -0.1(15) . . . . ?
C22B C23B C24B C25B 177.4(9) . . . . ?
C23B C24B C25B C26B 1.6(15) . . . . ?
C24B C25B C26B C27B -1.7(16) . . . . ?
C25B C26B C27B C28B 0.4(17) . . . . ?
C26B C27B C28B C23B 1.0(15) . . . . ?
C26B C27B C28B C15B -175.7(10) . . . . ?
C24B C23B C28B C27B -1.2(14) . . . . ?
C22B C23B C28B C27B -179.1(9) . . . . ?
C24B C23B C28B C15B 176.1(9) . . . . ?
C22B C23B C28B C15B -1.8(11) . . . . ?
C16B C15B C28B C27B -128.4(11) . . . . ?
C3B C15B C28B C27B 117.0(11) . . . . ?
Br1B C15B C28B C27B -4.0(14) . . . . ?
C16B C15B C28B C23B 54.7(11) . . . . ?
C3B C15B C28B C23B -59.9(10) . . . . ?
Br1B C15B C28B C23B 179.0(7) . . . . ?
O2B C4B N1B C1B 177.6(11) . . . . ?
C3B C4B N1B C1B 0.5(12) . . . . ?
O2B C4B N1B C9B -2.0(16) . . . . ?
C3B C4B N1B C9B -179.1(7) . . . . ?
O1B C1B N1B C4B 176.0(11) . . . . ?
C2B C1B N1B C4B -3.8(13) . . . . ?
O1B C1B N1B C9B -4.4(16) . . . . ?
C2B C1B N1B C9B 175.8(7) . . . . ?
C4B N1B C9B C10B -96.8(19) . . . . ?
C1B N1B C9B C10B 84(2) . . . . ?
N1B C9B C10B C11B -145(5) . . . . ?
N1C C9C C10C C11C 121.9(12) . . . . ?
O3B C5B N2B C8B 178.5(10) . . . . ?
C6B C5B N2B C8B 0.9(12) . . . . ?
O3B C5B N2B C12B -0.4(17) . . . . ?
C6B C5B N2B C12B -178.0(9) . . . . ?
O4B C8B N2B C5B 178.2(10) . . . . ?
C7B C8B N2B C5B -1.0(11) . . . . ?
O4B C8B N2B C12B -2.9(17) . . . . ?
C7B C8B N2B C12B 177.8(9) . . . . ?
C13B C12B N2B C5B -79.6(15) . . . . ?
C13B C12B N2B C8B 101.7(14) . . . . ?
C7B C6B S1B C2B -40.6(10) . . . . ?
C5B C6B S1B C2B 137.8(9) . . . . ?
C1B C2B S1B C6B 158.1(7) . . . . ?
C22B C2B S1B C6B -86.5(8) . . . . ?
C3B C2B S1B C6B 42.7(9) . . . . ?
C6B C7B S2B C3B 40.4(10) . . . . ?
C8B C7B S2B C3B -140.2(9) . . . . ?
C4B C3B S2B C7B -148.2(8) . . . . ?
C2B C3B S2B C7B -31.5(8) . . . . ?
C15B C3B S2B C7B 92.6(8) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_54days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409369'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.934(C28 H19 Br N2 O4 S2), 0.066(C14 H10 N2 O4 S2), 0.066(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.6987(10)
_cell_length_b                   14.2111(11)
_cell_length_c                   14.6928(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.648(3)
_cell_angle_gamma                90
_cell_volume                     2481.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5090
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.63

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_T_max  0.9153
_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            62291
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.2943
_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         2.867
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             4369
_reflns_number_gt                2495
_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)+(0.0368P)²+16.4636P] 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         4369
_refine_ls_number_parameters     363
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.012
_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 0.158(3) 0.3311(18) 0.048(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C2A C 0.184(3) 0.3233(18) 0.155(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C3A C 0.295(3) 0.320(2) 0.198(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C4A C 0.343(3) 0.319(2) 0.115(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C5A C 0.112(4) 0.322(4) 0.405(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C6A C 0.163(4) 0.320(3) 0.325(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C7A C 0.270(4) 0.315(3) 0.364(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C8A C 0.297(5) 0.317(4) 0.473(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C12A C 0.184(6) 0.323(5) 0.584(3) 0.062(9) Uiso 0.066(2) 1 d DG U P A 1
H12A H 0.2523 0.2973 0.6343 0.075 Uiso 0.066(2) 1 calc R U P A 1
H12B H 0.1189 0.2834 0.5825 0.075 Uiso 0.066(2) 1 calc R U P A 1
C13A C 0.164(6) 0.429(5) 0.608(3) 0.062(9) Uiso 0.066(2) 1 d DG U P A 1
H13A H 0.2095 0.4788 0.6002 0.075 Uiso 0.066(2) 1 calc R U P A 1
C14A C 0.083(7) 0.442(6) 0.640(4) 0.062(9) Uiso 0.066(2) 1 d DG U P A 1
H14A H 0.0393 0.3907 0.6475 0.075 Uiso 0.066(2) 1 calc R U P A 1
H14B H 0.0669 0.5042 0.6560 0.075 Uiso 0.066(2) 1 calc R U P A 1
N1A N 0.258(3) 0.3285(19) 0.029(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
N2A N 0.197(5) 0.321(4) 0.489(3) 0.062(9) Uiso 0.066(2) 1 d DG U P A 1
O1A O 0.069(3) 0.338(3) -0.012(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
O2A O 0.438(3) 0.314(3) 0.120(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
O3A O 0.014(5) 0.324(4) 0.394(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
O4A O 0.387(5) 0.315(5) 0.531(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
S1A S 0.079(3) 0.319(3) 0.206(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
S2A S 0.380(3) 0.309(3) 0.313(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C9A C 0.268(4) 0.330(2) -0.071(2) 0.062(9) Uiso 0.066(2) 1 d DG U P A 1
H9A H 0.3491 0.3262 -0.0619 0.075 Uiso 0.066(2) 1 calc R U P A 1
H9B H 0.2399 0.3913 -0.1017 0.075 Uiso 0.066(2) 1 calc R U P A 1
C10A C 0.203(2) 0.248(2) -0.142(3) 0.062(9) Uiso 0.066(2) 1 d D U P A 1
H10A H 0.1243 0.2403 -0.1613 0.075 Uiso 0.066(2) 1 calc R U P A 1
C11A C 0.265(3) 0.194(2) -0.173(3) 0.062(9) Uiso 0.066(2) 1 d D U P A 1
H11A H 0.3435 0.2039 -0.1526 0.075 Uiso 0.066(2) 1 calc R U P A 1
H11B H 0.2308 0.1437 -0.2161 0.075 Uiso 0.066(2) 1 calc R U P A 1
C15A C 0.387(2) 0.561(2) 0.200(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C16A C 0.341(3) 0.569(4) 0.099(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C17A C 0.401(4) 0.574(5) 0.0322(19) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H17A H 0.4798 0.5630 0.0565 0.075 Uiso 0.066(2) 1 calc R U P A 1
C18A C 0.350(6) 0.593(8) -0.064(2) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H18A H 0.3918 0.5952 -0.1062 0.075 Uiso 0.066(2) 1 calc R U P A 1
C19A C 0.239(6) 0.608(8) -0.097(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H19A H 0.2029 0.6230 -0.1639 0.075 Uiso 0.066(2) 1 calc R U P A 1
C20A C 0.173(4) 0.601(7) -0.037(4) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H20A H 0.0942 0.6116 -0.0647 0.075 Uiso 0.066(2) 1 calc R U P A 1
C21A C 0.222(3) 0.580(5) 0.062(4) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C22A C 0.164(2) 0.585(5) 0.127(5) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H22A H 0.0873 0.6021 0.1008 0.075 Uiso 0.066(2) 1 calc R U P A 1
C23A C 0.209(3) 0.566(5) 0.224(5) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
C24A C 0.145(4) 0.571(7) 0.286(6) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H24A H 0.0661 0.5783 0.2577 0.075 Uiso 0.066(2) 1 calc R U P A 1
C25A C 0.193(6) 0.564(9) 0.385(6) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H25A H 0.1485 0.5662 0.4250 0.075 Uiso 0.066(2) 1 calc R U P A 1
C26A C 0.307(6) 0.554(8) 0.425(5) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H26A H 0.3429 0.5525 0.4939 0.075 Uiso 0.066(2) 1 calc R U P A 1
C27A C 0.371(4) 0.546(6) 0.364(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
H27A H 0.4486 0.5325 0.3926 0.075 Uiso 0.066(2) 1 calc R U P A 1
C28A C 0.323(3) 0.558(4) 0.263(3) 0.062(9) Uiso 0.066(2) 1 d G U P A 1
Br1A Br 0.542(2) 0.546(2) 0.2493(19) 0.131(10) Uiso 0.066(2) 1 d G . P A 1
C1B C 0.1614(8) 0.3418(6) 0.0369(7) 0.045(2) Uani 0.934(2) 1 d . . P A 2
C2B C 0.1930(6) 0.3763(5) 0.1388(6) 0.034(2) Uani 0.934(2) 1 d . . P A 2
C3B C 0.3242(6) 0.3614(6) 0.1844(5) 0.032(2) Uani 0.934(2) 1 d . . P A 2
C4B C 0.3541(9) 0.3093(6) 0.1045(7) 0.047(2) Uani 0.934(2) 1 d . . P A 2
C5B C 0.1258(7) 0.3269(6) 0.3832(7) 0.040(2) Uani 0.934(2) 1 d . . P A 2
C6B C 0.1760(7) 0.3131(6) 0.3081(6) 0.036(2) Uani 0.934(2) 1 d . . P A 2
C7B C 0.2894(7) 0.3067(5) 0.3513(6) 0.036(2) Uani 0.934(2) 1 d . . P A 2
C8B C 0.3178(8) 0.3182(6) 0.4583(7) 0.041(2) Uani 0.934(2) 1 d . . P A 2
C12B C 0.2018(9) 0.3409(7) 0.5659(7) 0.052(3) Uani 0.934(2) 1 d . . P A 2
H12C H 0.2709 0.3177 0.6172 0.062 Uiso 0.934(2) 1 calc R U P A 2
H12D H 0.1382 0.3015 0.5676 0.062 Uiso 0.934(2) 1 calc R U P A 2
C13B C 0.1817(9) 0.4390(8) 0.5875(7) 0.061(3) Uani 0.934(2) 1 d . . P A 2
H13B H 0.2311 0.4859 0.5796 0.073 Uiso 0.934(2) 1 calc R U P A 2
C14B C 0.1042(12) 0.4651(10) 0.6156(10) 0.107(5) Uani 0.934(2) 1 d . . P A 2
H14C H 0.0531 0.4202 0.6244 0.129 Uiso 0.934(2) 1 calc R U P A 2
H14D H 0.0963 0.5298 0.6282 0.129 Uiso 0.934(2) 1 calc R U P A 2
C15B C 0.3817(6) 0.4643(6) 0.2060(6) 0.037(2) Uani 0.934(2) 1 d . . P A 2
C16B C 0.3408(7) 0.5164(5) 0.1106(6) 0.033(2) Uani 0.934(2) 1 d . . P A 2
C17B C 0.4046(7) 0.5505(6) 0.0595(6) 0.043(2) Uani 0.934(2) 1 d . . P A 2
H17B H 0.4841 0.5435 0.0847 0.051 Uiso 0.934(2) 1 calc R U P A 2
C18B C 0.3525(8) 0.5956(7) -0.0295(7) 0.047(2) Uani 0.934(2) 1 d . . P A 2
H18B H 0.3966 0.6180 -0.0655 0.056 Uiso 0.934(2) 1 calc R U P A 2
C19B C 0.2371(9) 0.6079(7) -0.0655(7) 0.053(3) Uani 0.934(2) 1 d . . P A 2
H19B H 0.2021 0.6395 -0.1256 0.064 Uiso 0.934(2) 1 calc R U P A 2
C20B C 0.1719(8) 0.5736(6) -0.0132(6) 0.043(2) Uani 0.934(2) 1 d . . P A 2
H20B H 0.0925 0.5813 -0.0379 0.051 Uiso 0.934(2) 1 calc R U P A 2
C21B C 0.2242(6) 0.5283(5) 0.0750(6) 0.036(2) Uani 0.934(2) 1 d . . P A 2
C22B C 0.1654(6) 0.4824(5) 0.1355(6) 0.035(2) Uani 0.934(2) 1 d . . P A 2
H22B H 0.0823 0.4936 0.1076 0.042 Uiso 0.934(2) 1 calc R U P A 2
C23B C 0.2151(7) 0.5186(5) 0.2386(6) 0.035(2) Uani 0.934(2) 1 d . . P A 2
C24B C 0.1577(7) 0.5522(6) 0.2950(7) 0.038(2) Uani 0.934(2) 1 d . . P A 2
H24B H 0.0781 0.5582 0.2691 0.046 Uiso 0.934(2) 1 calc R U P A 2
C25B C 0.2174(8) 0.5774(6) 0.3906(7) 0.045(2) Uani 0.934(2) 1 d . . P A 2
H25B H 0.1780 0.5990 0.4308 0.054 Uiso 0.934(2) 1 calc R U P A 2
C26B C 0.3329(8) 0.5716(6) 0.4277(7) 0.047(3) Uani 0.934(2) 1 d . . P A 2
H26B H 0.3726 0.5912 0.4926 0.057 Uiso 0.934(2) 1 calc R U P A 2
C27B C 0.3915(7) 0.5376(6) 0.3720(6) 0.041(2) Uani 0.934(2) 1 d . . P A 2
H27B H 0.4712 0.5332 0.3988 0.049 Uiso 0.934(2) 1 calc R U P A 2
C28B C 0.3349(7) 0.5097(5) 0.2771(6) 0.033(2) Uani 0.934(2) 1 d . . P A 2
N1B N 0.2557(7) 0.3012(5) 0.0245(4) 0.051(2) Uani 0.094(3) 1 d D . P A 2
C9B C 0.2520(9) 0.2547(4) -0.0655(5) 0.063(3) Uani 0.094(3) 1 d D . P A 2
H9C H 0.1760 0.2285 -0.0997 0.076 Uiso 0.094(3) 1 calc R U P A 2
H9D H 0.3070 0.2024 -0.0506 0.076 Uiso 0.094(3) 1 calc R U P A 2
C10B C 0.282(3) 0.3305(9) -0.1321(11) 0.062(9) Uiso 0.094(3) 1 d D U P A 2
H10B H 0.3310 0.3817 -0.1054 0.075 Uiso 0.094(3) 1 calc R U P A 2
C11B C 0.235(6) 0.318(4) -0.2244(9) 0.062(9) Uiso 0.094(3) 1 d D U P A 2
H11C H 0.1862 0.2662 -0.2488 0.075 Uiso 0.094(3) 1 calc R U P A 2
H11D H 0.2494 0.3611 -0.2682 0.075 Uiso 0.094(3) 1 calc R U P A 2
N1C N 0.2557(7) 0.3012(5) 0.0245(4) 0.051(2) Uani 0.839(3) 1 d D . P B 3
C9C C 0.2520(9) 0.2547(4) -0.0655(5) 0.063(3) Uani 0.839(3) 1 d D . P B 3
H9E H 0.1828 0.2162 -0.0918 0.076 Uiso 0.839(3) 1 calc R U P B 3
H9F H 0.3179 0.2127 -0.0526 0.076 Uiso 0.839(3) 1 calc R U P B 3
C10C C 0.2532(8) 0.3337(5) -0.1416(4) 0.057(3) Uani 0.839(3) 1 d D . P B 3
H10C H 0.1983 0.3822 -0.1604 0.069 Uiso 0.839(3) 1 calc R U P B 3
C11C C 0.3330(8) 0.3279(8) -0.1761(7) 0.076(4) Uani 0.839(3) 1 d D . P B 3
H11E H 0.3865 0.2784 -0.1559 0.091 Uiso 0.839(3) 1 calc R U P B 3
H11F H 0.3383 0.3731 -0.2220 0.091 Uiso 0.839(3) 1 calc R U P B 3
N2B N 0.2141(6) 0.3299(6) 0.4717(5) 0.045(2) Uani 0.934(2) 1 d . . P A 2
O1B O 0.0704(6) 0.3446(5) -0.0277(5) 0.062(2) Uani 0.934(2) 1 d . . P A 2
O2B O 0.4447(6) 0.2794(5) 0.1121(5) 0.0578(19) Uani 0.934(2) 1 d . . P A 2
O3B O 0.0272(6) 0.3348(5) 0.3733(5) 0.0565(18) Uani 0.934(2) 1 d . . P A 2
O4B O 0.4078(5) 0.3194(4) 0.5214(4) 0.0460(17) Uani 0.934(2) 1 d . . P A 2
S1B S 0.1010(2) 0.30722(18) 0.18487(19) 0.0415(7) Uani 0.934(2) 1 d . . P A 2
S2B S 0.3835(2) 0.28834(18) 0.29466(19) 0.0399(7) Uani 0.934(2) 1 d . . P A 2
Br1B Br 0.54435(7) 0.45472(7) 0.25942(7) 0.0484(3) Uani 0.934(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 1.1751 . ?
C1A N1A 1.3837 . ?
C1A C2A 1.4933 . ?
C2A C3A 1.3197 . ?
C2A S1A 1.7366 . ?
C3A C4A 1.5505 . ?
C3A S2A 1.6624 . ?
C4A O2A 1.1908 . ?
C4A N1A 1.3423 . ?
C5A O3A 1.1881 . ?
C5A N2A 1.3219 . ?
C5A C6A 1.5333 . ?
C6A C7A 1.2760 . ?
C6A S1A 1.7012 . ?
C7A C8A 1.5167 . ?
C7A S2A 1.7983 . ?
C8A O4A 1.1522 . ?
C8A N2A 1.3712 . ?
C12A N2A 1.4642 . ?
C12A C13A 1.5882 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2860 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.5217 . ?
C9A C10A 1.5878(10) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.2859(10) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3821 . ?
C15A C28A 1.4299 . ?
C15A Br1A 1.8571 . ?
C16A C21A 1.4227 . ?
C16A C17A 1.4433 . ?
C17A C18A 1.3577 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3337 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4169 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3961 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3965 . ?
C22A C23A 1.3633 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.3670 . ?
C23A C24A 1.4171 . ?
C24A C25A 1.3711 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3567 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.4103 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.4033 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.209(10) . ?
C1B N1B 1.398(11) . ?
C1B C2B 1.490(12) . ?
C2B C22B 1.545(11) . ?
C2B C3B 1.575(11) . ?
C2B S1B 1.829(8) . ?
C3B C4B 1.544(12) . ?
C3B C15B 1.616(11) . ?
C3B S2B 1.847(8) . ?
C4B O2B 1.193(11) . ?
C4B N1B 1.386(12) . ?
C5B O3B 1.214(10) . ?
C5B N2B 1.386(11) . ?
C5B C6B 1.469(12) . ?
C6B C7B 1.357(11) . ?
C6B S1B 1.725(8) . ?
C7B C8B 1.492(12) . ?
C7B S2B 1.700(9) . ?
C8B O4B 1.191(9) . ?
C8B N2B 1.408(11) . ?
C12B N2B 1.455(11) . ?
C12B C13B 1.473(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.251(14) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.507(11) . ?
C15B C28B 1.515(11) . ?
C15B Br1B 1.939(8) . ?
C16B C17B 1.373(11) . ?
C16B C21B 1.396(11) . ?
C17B C18B 1.395(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.383(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.400(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.389(11) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.497(11) . ?
C22B C23B 1.511(11) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.369(11) . ?
C23B C28B 1.430(11) . ?
C24B C25B 1.387(12) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.376(12) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.373(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.383(11) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4643(9) . ?
C9B C10B 1.5878(10) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.2859(11) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N1C C9C 1.4643(9) . ?
C9C C10C 1.5876(10) . ?
C9C H9E 0.9894 . ?
C9C H9F 0.9909 . ?
C10C C11C 1.2858(10) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 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 124.2 . . ?
O1A C1A C2A 126.3 . . ?
N1A C1A C2A 109.5 . . ?
C3A C2A C1A 107.7 . . ?
C3A C2A S1A 129.9 . . ?
C1A C2A S1A 122.4 . . ?
C2A C3A C4A 106.0 . . ?
C2A C3A S2A 133.3 . . ?
C4A C3A S2A 120.5 . . ?
O2A C4A N1A 122.4 . . ?
O2A C4A C3A 128.6 . . ?
N1A C4A C3A 108.9 . . ?
O3A C5A N2A 126.5 . . ?
O3A C5A C6A 127.1 . . ?
N2A C5A C6A 106.3 . . ?
C7A C6A C5A 109.3 . . ?
C7A C6A S1A 130.2 . . ?
C5A C6A S1A 120.4 . . ?
C6A C7A C8A 106.4 . . ?
C6A C7A S2A 132.0 . . ?
C8A C7A S2A 121.6 . . ?
O4A C8A N2A 128.0 . . ?
O4A C8A C7A 124.6 . . ?
N2A C8A C7A 107.4 . . ?
N2A C12A C13A 108.1 . . ?
N2A C12A H12A 110.1 . . ?
C13A C12A H12A 110.1 . . ?
N2A C12A H12B 110.1 . . ?
C13A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C14A C13A C12A 115.82(6) . . ?
C14A C13A H13A 122.1 . . ?
C12A C13A H13A 122.1 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 107.8 . . ?
C4A N1A C9A 125.8 . . ?
C1A N1A C9A 126.3 . . ?
C5A N2A C8A 110.5 . . ?
C5A N2A C12A 124.0 . . ?
C8A N2A C12A 125.5 . . ?
C6A S1A C2A 98.3 . . ?
C3A S2A C7A 95.9 . . ?
N1A C9A C10A 115(2) . . ?
N1A C9A H9A 108.5 . . ?
C10A C9A H9A 108.5 . . ?
N1A C9A H9B 108.5 . . ?
C10A C9A H9B 108.4 . . ?
H9A C9A H9B 107.5 . . ?
C11A C10A C9A 115.88(18) . . ?
C11A C10A H10A 122.1 . . ?
C9A C10A H10A 122.1 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 125.1 . . ?
C16A C15A Br1A 114.6 . . ?
C28A C15A Br1A 120.2 . . ?
C15A C16A C21A 114.4 . . ?
C15A C16A C17A 127.5 . . ?
C21A C16A C17A 117.9 . . ?
C18A C17A C16A 123.3 . . ?
C18A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C19A C18A C17A 117.9 . . ?
C19A C18A H18A 121.1 . . ?
C17A C18A H18A 121.1 . . ?
C18A C19A C20A 122.8 . . ?
C18A C19A H19A 118.6 . . ?
C20A C19A H19A 118.6 . . ?
C21A C20A C19A 121.0 . . ?
C21A C20A H20A 119.5 . . ?
C19A C20A H20A 119.5 . . ?
C20A C21A C22A 123.5 . . ?
C20A C21A C16A 117.1 . . ?
C22A C21A C16A 118.6 . . ?
C23A C22A C21A 125.8 . . ?
C23A C22A H22A 117.1 . . ?
C21A C22A H22A 117.1 . . ?
C22A C23A C28A 116.2 . . ?
C22A C23A C24A 123.2 . . ?
C28A C23A C24A 119.8 . . ?
C25A C24A C23A 122.7 . . ?
C25A C24A H24A 118.6 . . ?
C23A C24A H24A 118.6 . . ?
C26A C25A C24A 118.3 . . ?
C26A C25A H25A 120.8 . . ?
C24A C25A H25A 120.8 . . ?
C25A C26A C27A 119.5 . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A H26A 120.3 . . ?
C28A C27A C26A 122.6 . . ?
C28A C27A H27A 118.7 . . ?
C26A C27A H27A 118.7 . . ?
C23A C28A C27A 116.7 . . ?
C23A C28A C15A 118.9 . . ?
C27A C28A C15A 124.4 . . ?
O1B C1B N1B 122.5(9) . . ?
O1B C1B C2B 128.4(9) . . ?
N1B C1B C2B 109.1(7) . . ?
C1B C2B C22B 108.2(7) . . ?
C1B C2B C3B 104.6(7) . . ?
C22B C2B C3B 109.9(6) . . ?
C1B C2B S1B 102.3(5) . . ?
C22B C2B S1B 111.6(6) . . ?
C3B C2B S1B 119.2(6) . . ?
C4B C3B C2B 104.4(7) . . ?
C4B C3B C15B 111.6(7) . . ?
C2B C3B C15B 107.3(6) . . ?
C4B C3B S2B 105.3(6) . . ?
C2B C3B S2B 119.5(6) . . ?
C15B C3B S2B 108.6(5) . . ?
O2B C4B N1B 126.9(9) . . ?
O2B C4B C3B 125.9(9) . . ?
N1B C4B C3B 107.1(8) . . ?
O3B C5B N2B 124.7(9) . . ?
O3B C5B C6B 128.6(8) . . ?
N2B C5B C6B 106.7(7) . . ?
C7B C6B C5B 109.1(7) . . ?
C7B C6B S1B 126.1(7) . . ?
C5B C6B S1B 124.8(6) . . ?
C6B C7B C8B 107.9(8) . . ?
C6B C7B S2B 126.5(7) . . ?
C8B C7B S2B 125.6(6) . . ?
O4B C8B N2B 125.2(8) . . ?
O4B C8B C7B 129.1(9) . . ?
N2B C8B C7B 105.7(7) . . ?
N2B C12B C13B 113.0(8) . . ?
N2B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
N2B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 124.6(12) . . ?
C14B C13B H13B 117.7 . . ?
C12B C13B H13B 117.7 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 110.0(7) . . ?
C16B C15B C3B 106.1(6) . . ?
C28B C15B C3B 105.2(6) . . ?
C16B C15B Br1B 112.3(6) . . ?
C28B C15B Br1B 111.8(5) . . ?
C3B C15B Br1B 111.0(5) . . ?
C17B C16B C21B 120.4(8) . . ?
C17B C16B C15B 127.3(7) . . ?
C21B C16B C15B 112.3(7) . . ?
C16B C17B C18B 119.9(8) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B H17B 120.1 . . ?
C19B C18B C17B 120.3(9) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C20B 119.9(9) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C21B C20B C19B 119.5(8) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C21B C16B 120.0(8) . . ?
C20B C21B C22B 125.5(7) . . ?
C16B C21B C22B 114.3(7) . . ?
C21B C22B C23B 109.1(6) . . ?
C21B C22B C2B 106.7(7) . . ?
C23B C22B C2B 106.9(6) . . ?
C21B C22B H22B 111.3 . . ?
C23B C22B H22B 111.3 . . ?
C2B C22B H22B 111.3 . . ?
C24B C23B C28B 120.7(8) . . ?
C24B C23B C22B 127.1(7) . . ?
C28B C23B C22B 112.1(7) . . ?
C23B C24B C25B 119.1(8) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C26B C25B C24B 120.8(9) . . ?
C26B C25B H25B 119.6 . . ?
C24B C25B H25B 119.6 . . ?
C27B C26B C25B 120.7(8) . . ?
C27B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C26B C27B C28B 120.2(8) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B C23B 118.5(8) . . ?
C27B C28B C15B 128.8(7) . . ?
C23B C28B C15B 112.7(7) . . ?
C4B N1B C1B 114.4(7) . . ?
C4B N1B C9B 122.4(8) . . ?
C1B N1B C9B 123.2(8) . . ?
N1B C9B C10B 108.13(15) . . ?
N1B C9B H9C 110.1 . . ?
C10B C9B H9C 110.1 . . ?
N1B C9B H9D 110.1 . . ?
C10B C9B H9D 110.1 . . ?
H9C C9B H9D 108.4 . . ?
C11B C10B C9B 115.87(18) . . ?
C11B C10B H10B 122.1 . . ?
C9B C10B H10B 122.1 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N1C C9C C10C 108.12(15) . . ?
N1C C9C H9E 110.1 . . ?
C10C C9C H9E 110.1 . . ?
N1C C9C H9F 110.1 . . ?
C10C C9C H9F 110.1 . . ?
H9E C9C H9F 108.4 . . ?
C11C C10C C9C 115.93(18) . . ?
C11C C10C H10C 122.0 . . ?
C9C C10C H10C 122.0 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C5B N2B C8B 110.6(7) . . ?
C5B N2B C12B 125.0(8) . . ?
C8B N2B C12B 124.4(7) . . ?
C6B S1B C2B 100.1(4) . . ?
C7B S2B C3B 101.8(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 -178.1 . . . . ?
N1A C1A C2A C3A 2.2 . . . . ?
O1A C1A C2A S1A 2.3 . . . . ?
N1A C1A C2A S1A -177.4 . . . . ?
C1A C2A C3A C4A -3.4 . . . . ?
S1A C2A C3A C4A 176.2 . . . . ?
C1A C2A C3A S2A -178.8 . . . . ?
S1A C2A C3A S2A 0.7 . . . . ?
C2A C3A C4A O2A -178.2 . . . . ?
S2A C3A C4A O2A -2.0 . . . . ?
C2A C3A C4A N1A 3.8 . . . . ?
S2A C3A C4A N1A 180.0 . . . . ?
O3A C5A C6A C7A -178.3 . . . . ?
N2A C5A C6A C7A 2.7 . . . . ?
O3A C5A C6A S1A -1.4 . . . . ?
N2A C5A C6A S1A 179.6 . . . . ?
C5A C6A C7A C8A -2.9 . . . . ?
S1A C6A C7A C8A -179.4 . . . . ?
C5A C6A C7A S2A 179.5 . . . . ?
S1A C6A C7A S2A 3.1 . . . . ?
C6A C7A C8A O4A -178.9 . . . . ?
S2A C7A C8A O4A -1.0 . . . . ?
C6A C7A C8A N2A 2.3 . . . . ?
S2A C7A C8A N2A -179.9 . . . . ?
N2A C12A C13A C14A 133.3 . . . . ?
O2A C4A N1A C1A 179.5 . . . . ?
C3A C4A N1A C1A -2.4 . . . . ?
O2A C4A N1A C9A 2.7 . . . . ?
C3A C4A N1A C9A -179.2 . . . . ?
O1A C1A N1A C4A -179.4 . . . . ?
C2A C1A N1A C4A 0.4 . . . . ?
O1A C1A N1A C9A -2.6 . . . . ?
C2A C1A N1A C9A 177.1 . . . . ?
O3A C5A N2A C8A 179.8 . . . . ?
C6A C5A N2A C8A -1.2 . . . . ?
O3A C5A N2A C12A -1 . . . . ?
C6A C5A N2A C12A 179.6 . . . . ?
O4A C8A N2A C5A -179.3 . . . . ?
C7A C8A N2A C5A -0.5 . . . . ?
O4A C8A N2A C12A -0.1 . . . . ?
C7A C8A N2A C12A 178.7 . . . . ?
C13A C12A N2A C5A -81.9 . . . . ?
C13A C12A N2A C8A 99.0 . . . . ?
C7A C6A S1A C2A -6.6 . . . . ?
C5A C6A S1A C2A 177.3 . . . . ?
C3A C2A S1A C6A 4.9 . . . . ?
C1A C2A S1A C6A -175.6 . . . . ?
C2A C3A S2A C7A -6 . . . . ?
C4A C3A S2A C7A -179.7 . . . . ?
C6A C7A S2A C3A 4 . . . . ?
C8A C7A S2A C3A -174.3 . . . . ?
C4A N1A C9A C10A 119(2) . . . . ?
C1A N1A C9A C10A -57(2) . . . . ?
N1A C9A C10A C11A -121(3) . . . . ?
C28A C15A C16A C21A 4.0 . . . . ?
Br1A C15A C16A C21A 179.9 . . . . ?
C28A C15A C16A C17A 179.0 . . . . ?
Br1A C15A C16A C17A -5.1 . . . . ?
C15A C16A C17A C18A -171.8 . . . . ?
C21A C16A C17A C18A 3.0 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2.1 . . . . ?
C18A C19A C20A C21A 2 . . . . ?
C19A C20A C21A C22A 171.6 . . . . ?
C19A C20A C21A C16A 2.2 . . . . ?
C15A C16A C21A C20A 171.5 . . . . ?
C17A C16A C21A C20A -4.0 . . . . ?
C15A C16A C21A C22A 1.6 . . . . ?
C17A C16A C21A C22A -173.9 . . . . ?
C20A C21A C22A C23A -178.8 . . . . ?
C16A C21A C22A C23A -11 . . . . ?
C21A C22A C23A C28A 11.0 . . . . ?
C21A C22A C23A C24A -178.8 . . . . ?
C22A C23A C24A C25A -171.4 . . . . ?
C28A C23A C24A C25A -3 . . . . ?
C23A C24A C25A C26A 2 . . . . ?
C24A C25A C26A C27A -3.2 . . . . ?
C25A C26A C27A C28A 6.7 . . . . ?
C22A C23A C28A C27A 175.2 . . . . ?
C24A C23A C28A C27A 6 . . . . ?
C22A C23A C28A C15A -6 . . . . ?
C24A C23A C28A C15A -175.3 . . . . ?
C26A C27A C28A C23A -7.4 . . . . ?
C26A C27A C28A C15A 172.6 . . . . ?
C16A C15A C28A C23A -2.5 . . . . ?
Br1A C15A C28A C23A -178.2 . . . . ?
C16A C15A C28A C27A 177.5 . . . . ?
Br1A C15A C28A C27A 1.8 . . . . ?
O1B C1B C2B C22B -57.9(11) . . . . ?
N1B C1B C2B C22B 123.2(7) . . . . ?
O1B C1B C2B C3B -175.0(8) . . . . ?
N1B C1B C2B C3B 6.1(9) . . . . ?
O1B C1B C2B S1B 60.0(10) . . . . ?
N1B C1B C2B S1B -118.8(6) . . . . ?
C1B C2B C3B C4B -5.4(8) . . . . ?
C22B C2B C3B C4B -121.3(7) . . . . ?
S1B C2B C3B C4B 108.1(7) . . . . ?
C1B C2B C3B C15B 113.2(7) . . . . ?
C22B C2B C3B C15B -2.7(9) . . . . ?
S1B C2B C3B C15B -133.2(6) . . . . ?
C1B C2B C3B S2B -122.6(6) . . . . ?
C22B C2B C3B S2B 121.4(7) . . . . ?
S1B C2B C3B S2B -9.1(9) . . . . ?
C2B C3B C4B O2B -175.1(9) . . . . ?
C15B C3B C4B O2B 69.2(11) . . . . ?
S2B C3B C4B O2B -48.5(11) . . . . ?
C2B C3B C4B N1B 2.9(8) . . . . ?
C15B C3B C4B N1B -112.7(7) . . . . ?
S2B C3B C4B N1B 129.6(6) . . . . ?
O3B C5B C6B C7B -179.2(8) . . . . ?
N2B C5B C6B C7B 1.0(9) . . . . ?
O3B C5B C6B S1B 1.2(13) . . . . ?
N2B C5B C6B S1B -178.5(6) . . . . ?
C5B C6B C7B C8B -1.1(9) . . . . ?
S1B C6B C7B C8B 178.4(6) . . . . ?
C5B C6B C7B S2B 178.6(6) . . . . ?
S1B C6B C7B S2B -1.8(11) . . . . ?
C6B C7B C8B O4B -177.9(8) . . . . ?
S2B C7B C8B O4B 2.3(13) . . . . ?
C6B C7B C8B N2B 0.8(9) . . . . ?
S2B C7B C8B N2B -178.9(6) . . . . ?
N2B C12B C13B C14B 129.8(12) . . . . ?
C4B C3B C15B C16B 57.6(8) . . . . ?
C2B C3B C15B C16B -56.2(8) . . . . ?
S2B C3B C15B C16B 173.3(5) . . . . ?
C4B C3B C15B C28B 174.2(7) . . . . ?
C2B C3B C15B C28B 60.4(7) . . . . ?
S2B C3B C15B C28B -70.1(6) . . . . ?
C4B C3B C15B Br1B -64.6(7) . . . . ?
C2B C3B C15B Br1B -178.5(5) . . . . ?
S2B C3B C15B Br1B 51.0(6) . . . . ?
C28B C15B C16B C17B 128.9(9) . . . . ?
C3B C15B C16B C17B -117.9(9) . . . . ?
Br1B C15B C16B C17B 3.6(11) . . . . ?
C28B C15B C16B C21B -51.2(9) . . . . ?
C3B C15B C16B C21B 62.1(8) . . . . ?
Br1B C15B C16B C21B -176.4(5) . . . . ?
C21B C16B C17B C18B -1.4(12) . . . . ?
C15B C16B C17B C18B 178.6(8) . . . . ?
C16B C17B C18B C19B 1.4(13) . . . . ?
C17B C18B C19B C20B -1.0(14) . . . . ?
C18B C19B C20B C21B 0.6(13) . . . . ?
C19B C20B C21B C16B -0.6(12) . . . . ?
C19B C20B C21B C22B -175.6(8) . . . . ?
C17B C16B C21B C20B 1.0(12) . . . . ?
C15B C16B C21B C20B -179.0(7) . . . . ?
C17B C16B C21B C22B 176.6(7) . . . . ?
C15B C16B C21B C22B -3.4(10) . . . . ?
C20B C21B C22B C23B -128.7(8) . . . . ?
C16B C21B C22B C23B 56.0(9) . . . . ?
C20B C21B C22B C2B 116.2(9) . . . . ?
C16B C21B C22B C2B -59.2(9) . . . . ?
C1B C2B C22B C21B -54.5(8) . . . . ?
C3B C2B C22B C21B 59.2(8) . . . . ?
S1B C2B C22B C21B -166.3(5) . . . . ?
C1B C2B C22B C23B -171.1(7) . . . . ?
C3B C2B C22B C23B -57.5(9) . . . . ?
S1B C2B C22B C23B 77.0(7) . . . . ?
C21B C22B C23B C24B 131.0(8) . . . . ?
C2B C22B C23B C24B -114.0(9) . . . . ?
C21B C22B C23B C28B -52.3(8) . . . . ?
C2B C22B C23B C28B 62.7(8) . . . . ?
C28B C23B C24B C25B -0.2(12) . . . . ?
C22B C23B C24B C25B 176.2(7) . . . . ?
C23B C24B C25B C26B 1.9(12) . . . . ?
C24B C25B C26B C27B -2.2(13) . . . . ?
C25B C26B C27B C28B 0.7(13) . . . . ?
C26B C27B C28B C23B 1.0(12) . . . . ?
C26B C27B C28B C15B -175.3(8) . . . . ?
C24B C23B C28B C27B -1.2(11) . . . . ?
C22B C23B C28B C27B -178.2(7) . . . . ?
C24B C23B C28B C15B 175.6(7) . . . . ?
C22B C23B C28B C15B -1.4(9) . . . . ?
C16B C15B C28B C27B -129.9(9) . . . . ?
C3B C15B C28B C27B 116.2(9) . . . . ?
Br1B C15B C28B C27B -4.4(11) . . . . ?
C16B C15B C28B C23B 53.7(9) . . . . ?
C3B C15B C28B C23B -60.2(8) . . . . ?
Br1B C15B C28B C23B 179.2(5) . . . . ?
O2B C4B N1B C1B 179.0(9) . . . . ?
C3B C4B N1B C1B 0.9(10) . . . . ?
O2B C4B N1B C9B -1.6(13) . . . . ?
C3B C4B N1B C9B -179.6(5) . . . . ?
O1B C1B N1B C4B 176.4(8) . . . . ?
C2B C1B N1B C4B -4.7(10) . . . . ?
O1B C1B N1B C9B -3.1(12) . . . . ?
C2B C1B N1B C9B 175.9(5) . . . . ?
C4B N1B C9B C10B -87.2(15) . . . . ?
C1B N1B C9B C10B 92.2(17) . . . . ?
N1B C9B C10B C11B -149(5) . . . . ?
N1C C9C C10C C11C 123.4(9) . . . . ?
O3B C5B N2B C8B 179.8(8) . . . . ?
C6B C5B N2B C8B -0.5(9) . . . . ?
O3B C5B N2B C12B 1.5(13) . . . . ?
C6B C5B N2B C12B -178.8(7) . . . . ?
O4B C8B N2B C5B 178.7(8) . . . . ?
C7B C8B N2B C5B -0.2(9) . . . . ?
O4B C8B N2B C12B -3.1(13) . . . . ?
C7B C8B N2B C12B 178.1(7) . . . . ?
C13B C12B N2B C5B -79.6(11) . . . . ?
C13B C12B N2B C8B 102.4(10) . . . . ?
C7B C6B S1B C2B -40.5(8) . . . . ?
C5B C6B S1B C2B 138.9(7) . . . . ?
C1B C2B S1B C6B 157.2(6) . . . . ?
C22B C2B S1B C6B -87.3(6) . . . . ?
C3B C2B S1B C6B 42.5(7) . . . . ?
C6B C7B S2B C3B 39.6(8) . . . . ?
C8B C7B S2B C3B -140.7(7) . . . . ?
C4B C3B S2B C7B -147.4(6) . . . . ?
C2B C3B S2B C7B -30.7(7) . . . . ?
C15B C3B S2B C7B 92.8(6) . . . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_61days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409370'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.94(C28 H19 Br N2 O4 S2), 0.06(C14 H10 N2 O4 S2), 0.06(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.668(2)
_cell_length_b                   14.193(3)
_cell_length_c                   14.740(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.608(5)
_cell_angle_gamma                90
_cell_volume                     2480.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2573
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.85

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.8982
_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            23758
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_av_R_equivalents  0.2266
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.870
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4336
_reflns_number_gt                2235
_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)+(0.0383P)²+19.1431P] 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         4336
_refine_ls_number_parameters     363
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.006
_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
C1A C 0.159(4) 0.3263(18) 0.043(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C2A C 0.188(4) 0.317(2) 0.150(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C3A C 0.299(4) 0.315(3) 0.191(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C4A C 0.344(4) 0.317(2) 0.106(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C5A C 0.124(7) 0.311(4) 0.404(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C6A C 0.173(5) 0.311(3) 0.322(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C7A C 0.280(6) 0.307(4) 0.359(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C8A C 0.310(7) 0.309(5) 0.469(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C12A C 0.201(9) 0.310(6) 0.583(4) 0.070(13) Uiso 0.060(3) 1 d DG U P A 1
H12A H 0.2709 0.2854 0.6317 0.084 Uiso 0.060(3) 1 calc R U P A 1
H12B H 0.1372 0.2700 0.5826 0.084 Uiso 0.060(3) 1 calc R U P A 1
C13A C 0.181(9) 0.416(6) 0.609(4) 0.070(13) Uiso 0.060(3) 1 d DG U P A 1
H13A H 0.2244 0.4667 0.6001 0.084 Uiso 0.060(3) 1 calc R U P A 1
C14A C 0.101(10) 0.428(7) 0.643(5) 0.070(13) Uiso 0.060(3) 1 d DG U P A 1
H14A H 0.0586 0.3750 0.6509 0.084 Uiso 0.060(3) 1 calc R U P A 1
H14B H 0.0844 0.4889 0.6599 0.084 Uiso 0.060(3) 1 calc R U P A 1
N1A N 0.257(4) 0.3257(19) 0.022(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
N2A N 0.211(7) 0.310(5) 0.487(4) 0.070(13) Uiso 0.060(3) 1 d DG U P A 1
O1A O 0.068(4) 0.333(2) -0.015(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
O2A O 0.439(4) 0.313(3) 0.109(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
O3A O 0.027(7) 0.312(5) 0.395(5) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
O4A O 0.400(7) 0.307(6) 0.524(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
S1A S 0.086(5) 0.311(3) 0.204(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
S2A S 0.387(5) 0.304(4) 0.305(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C9A C 0.264(5) 0.329(2) -0.079(4) 0.070(13) Uiso 0.060(3) 1 d DG U P A 1
H9A H 0.3435 0.3326 -0.0755 0.084 Uiso 0.060(3) 1 calc R U P A 1
H9B H 0.2225 0.3839 -0.1163 0.084 Uiso 0.060(3) 1 calc R U P A 1
C10A C 0.208(2) 0.2334(19) -0.129(3) 0.070(13) Uiso 0.060(3) 1 d D U P A 1
H10A H 0.1340 0.2154 -0.1333 0.084 Uiso 0.060(3) 1 calc R U P A 1
C11A C 0.268(3) 0.182(2) -0.164(3) 0.070(13) Uiso 0.060(3) 1 d D U P A 1
H11A H 0.3413 0.2020 -0.1588 0.084 Uiso 0.060(3) 1 calc R U P A 1
H11B H 0.2390 0.1239 -0.1947 0.084 Uiso 0.060(3) 1 calc R U P A 1
C15A C 0.384(3) 0.566(3) 0.202(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C16A C 0.338(4) 0.577(5) 0.102(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C17A C 0.397(6) 0.581(7) 0.035(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H17A H 0.4757 0.5683 0.0580 0.084 Uiso 0.060(3) 1 calc R U P A 1
C18A C 0.346(8) 0.603(10) -0.061(3) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H18A H 0.3881 0.6054 -0.1032 0.084 Uiso 0.060(3) 1 calc R U P A 1
C19A C 0.236(8) 0.621(11) -0.093(4) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H19A H 0.2002 0.6388 -0.1591 0.084 Uiso 0.060(3) 1 calc R U P A 1
C20A C 0.171(6) 0.616(9) -0.033(5) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H20A H 0.0920 0.6285 -0.0593 0.084 Uiso 0.060(3) 1 calc R U P A 1
C21A C 0.220(4) 0.592(6) 0.065(5) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C22A C 0.163(3) 0.597(6) 0.131(7) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H22A H 0.0861 0.6163 0.1064 0.084 Uiso 0.060(3) 1 calc R U P A 1
C23A C 0.207(4) 0.576(6) 0.228(6) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
C24A C 0.144(6) 0.580(9) 0.291(8) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H24A H 0.0652 0.5904 0.2631 0.084 Uiso 0.060(3) 1 calc R U P A 1
C25A C 0.193(8) 0.571(11) 0.390(8) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H25A H 0.1481 0.5735 0.4295 0.084 Uiso 0.060(3) 1 calc R U P A 1
C26A C 0.306(8) 0.557(11) 0.429(6) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H26A H 0.3422 0.5537 0.4969 0.084 Uiso 0.060(3) 1 calc R U P A 1
C27A C 0.368(6) 0.549(7) 0.367(5) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
H27A H 0.4460 0.5328 0.3941 0.084 Uiso 0.060(3) 1 calc R U P A 1
C28A C 0.321(4) 0.563(5) 0.266(5) 0.070(13) Uiso 0.060(3) 1 d G U P A 1
Br1A Br 0.538(3) 0.546(4) 0.250(3) 0.180(18) Uiso 0.060(3) 1 d G . P A 1
C1B C 0.1608(9) 0.3407(7) 0.0356(7) 0.037(3) Uani 0.940(3) 1 d . . P A 2
C2B C 0.1933(7) 0.3754(6) 0.1369(7) 0.031(2) Uani 0.940(3) 1 d . . P A 2
C3B C 0.3241(7) 0.3610(6) 0.1850(6) 0.029(2) Uani 0.940(3) 1 d . . P A 2
C4B C 0.3552(10) 0.3089(7) 0.1060(8) 0.043(3) Uani 0.940(3) 1 d . . P A 2
C5B C 0.1259(8) 0.3279(7) 0.3841(7) 0.036(2) Uani 0.940(3) 1 d . . P A 2
C6B C 0.1753(8) 0.3132(7) 0.3082(6) 0.034(2) Uani 0.940(3) 1 d . . P A 2
C7B C 0.2900(8) 0.3083(7) 0.3514(7) 0.034(2) Uani 0.940(3) 1 d . . P A 2
C8B C 0.3173(9) 0.3183(7) 0.4574(7) 0.036(2) Uani 0.940(3) 1 d . . P A 2
C12B C 0.2010(10) 0.3399(7) 0.5646(8) 0.047(3) Uani 0.940(3) 1 d . . P A 2
H12C H 0.2696 0.3158 0.6159 0.056 Uiso 0.940(3) 1 calc R U P A 2
H12D H 0.1363 0.3013 0.5656 0.056 Uiso 0.940(3) 1 calc R U P A 2
C13B C 0.1824(10) 0.4393(8) 0.5864(8) 0.053(3) Uani 0.940(3) 1 d . . P A 2
H13B H 0.2331 0.4857 0.5795 0.064 Uiso 0.940(3) 1 calc R U P A 2
C14B C 0.1031(13) 0.4659(12) 0.6134(10) 0.097(5) Uani 0.940(3) 1 d . . P A 2
H14C H 0.0510 0.4212 0.6209 0.116 Uiso 0.940(3) 1 calc R U P A 2
H14D H 0.0956 0.5307 0.6262 0.116 Uiso 0.940(3) 1 calc R U P A 2
C15B C 0.3822(7) 0.4640(7) 0.2049(6) 0.034(2) Uani 0.940(3) 1 d . . P A 2
C16B C 0.3431(7) 0.5167(7) 0.1108(7) 0.034(2) Uani 0.940(3) 1 d . . P A 2
C17B C 0.4055(8) 0.5513(7) 0.0593(7) 0.038(2) Uani 0.940(3) 1 d . . P A 2
H17B H 0.4853 0.5454 0.0844 0.045 Uiso 0.940(3) 1 calc R U P A 2
C18B C 0.3531(9) 0.5947(8) -0.0289(7) 0.043(3) Uani 0.940(3) 1 d . . P A 2
H18B H 0.3969 0.6162 -0.0655 0.052 Uiso 0.940(3) 1 calc R U P A 2
C19B C 0.2366(9) 0.6073(9) -0.0646(8) 0.050(3) Uani 0.940(3) 1 d . . P A 2
H19B H 0.2014 0.6392 -0.1244 0.060 Uiso 0.940(3) 1 calc R U P A 2
C20B C 0.1717(8) 0.5733(7) -0.0128(7) 0.037(3) Uani 0.940(3) 1 d . . P A 2
H20B H 0.0921 0.5808 -0.0375 0.045 Uiso 0.940(3) 1 calc R U P A 2
C21B C 0.2237(7) 0.5286(7) 0.0746(6) 0.033(2) Uani 0.940(3) 1 d . . P A 2
C22B C 0.1648(7) 0.4818(6) 0.1356(6) 0.031(2) Uani 0.940(3) 1 d . . P A 2
H22B H 0.0816 0.4929 0.1088 0.037 Uiso 0.940(3) 1 calc R U P A 2
C23B C 0.2167(7) 0.5178(6) 0.2387(7) 0.032(2) Uani 0.940(3) 1 d . . P A 2
C24B C 0.1582(8) 0.5522(7) 0.2949(7) 0.036(2) Uani 0.940(3) 1 d . . P A 2
H24B H 0.0785 0.5585 0.2688 0.043 Uiso 0.940(3) 1 calc R U P A 2
C25B C 0.2182(9) 0.5776(8) 0.3912(8) 0.041(3) Uani 0.940(3) 1 d . . P A 2
H25B H 0.1790 0.5987 0.4317 0.049 Uiso 0.940(3) 1 calc R U P A 2
C26B C 0.3345(9) 0.5721(7) 0.4272(7) 0.042(3) Uani 0.940(3) 1 d . . P A 2
H26B H 0.3750 0.5932 0.4912 0.050 Uiso 0.940(3) 1 calc R U P A 2
C27B C 0.3925(8) 0.5366(8) 0.3715(7) 0.039(2) Uani 0.940(3) 1 d . . P A 2
H27B H 0.4723 0.5308 0.3984 0.046 Uiso 0.940(3) 1 calc R U P A 2
C28B C 0.3357(7) 0.5091(6) 0.2767(6) 0.028(2) Uani 0.940(3) 1 d . . P A 2
N1B N 0.2561(8) 0.3004(6) 0.0256(4) 0.047(2) Uani 0.104(3) 1 d D . P A 2
C9B C 0.2525(9) 0.2543(4) -0.0647(5) 0.058(3) Uani 0.104(3) 1 d D . P A 2
H9C H 0.1757 0.2298 -0.0998 0.070 Uiso 0.104(3) 1 calc R U P A 2
H9D H 0.3060 0.2009 -0.0500 0.070 Uiso 0.104(3) 1 calc R U P A 2
C10B C 0.286(3) 0.3299(9) -0.1292(10) 0.070(13) Uiso 0.104(3) 1 d D U P A 2
H10B H 0.3445 0.3744 -0.1020 0.084 Uiso 0.104(3) 1 calc R U P A 2
C11B C 0.228(5) 0.327(4) -0.2204(13) 0.070(13) Uiso 0.104(3) 1 d D U P A 2
H11C H 0.1703 0.2819 -0.2453 0.084 Uiso 0.104(3) 1 calc R U P A 2
H11D H 0.2443 0.3707 -0.2630 0.084 Uiso 0.104(3) 1 calc R U P A 2
N1C N 0.2561(8) 0.3004(6) 0.0256(4) 0.047(2) Uani 0.836(3) 1 d D . P B 3
C9C C 0.2525(9) 0.2543(4) -0.0647(5) 0.058(3) Uani 0.836(3) 1 d D . P B 3
H9E H 0.1834 0.2156 -0.0909 0.070 Uiso 0.836(3) 1 calc R U P B 3
H9F H 0.3187 0.2127 -0.0522 0.070 Uiso 0.836(3) 1 calc R U P B 3
C10C C 0.2530(8) 0.3339(6) -0.1401(5) 0.048(3) Uani 0.836(3) 1 d D . P B 3
H10C H 0.1987 0.3831 -0.1573 0.058 Uiso 0.836(3) 1 calc R U P B 3
C11C C 0.3313(9) 0.3277(9) -0.1763(8) 0.073(4) Uani 0.836(3) 1 d D . P B 3
H11E H 0.3843 0.2776 -0.1575 0.088 Uiso 0.836(3) 1 calc R U P B 3
H11F H 0.3361 0.3733 -0.2219 0.088 Uiso 0.836(3) 1 calc R U P B 3
N2B N 0.2140(7) 0.3292(6) 0.4714(6) 0.042(2) Uani 0.940(3) 1 d . . P A 2
O1B O 0.0703(6) 0.3437(5) -0.0269(5) 0.053(2) Uani 0.940(3) 1 d . . P A 2
O2B O 0.4455(6) 0.2789(6) 0.1121(5) 0.051(2) Uani 0.940(3) 1 d . . P A 2
O3B O 0.0267(6) 0.3349(6) 0.3732(6) 0.056(2) Uani 0.940(3) 1 d . . P A 2
O4B O 0.4074(6) 0.3199(5) 0.5201(5) 0.047(2) Uani 0.940(3) 1 d . . P A 2
S1B S 0.1009(3) 0.3071(2) 0.1848(2) 0.0393(8) Uani 0.940(3) 1 d . . P A 2
S2B S 0.3836(3) 0.2878(2) 0.2945(2) 0.0383(8) Uani 0.940(3) 1 d . . P A 2
Br1B Br 0.54536(8) 0.45408(9) 0.25878(8) 0.0452(4) Uani 0.940(3) 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 1.1749 . ?
C1A N1A 1.3810 . ?
C1A C2A 1.4986 . ?
C2A C3A 1.3173 . ?
C2A S1A 1.7348 . ?
C3A C4A 1.5527 . ?
C3A S2A 1.6666 . ?
C4A O2A 1.1879 . ?
C4A N1A 1.3444 . ?
C5A O3A 1.1851 . ?
C5A N2A 1.3239 . ?
C5A C6A 1.5354 . ?
C6A C7A 1.2736 . ?
C6A S1A 1.7058 . ?
C7A C8A 1.5221 . ?
C7A S2A 1.7965 . ?
C8A O4A 1.1519 . ?
C8A N2A 1.3683 . ?
C12A N2A 1.4683 . ?
C12A C13A 1.5866 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2843 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
N1A C9A 1.5261 . ?
C9A C10A 1.5863(11) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.2842(11) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C15A C16A 1.3867 . ?
C15A C28A 1.4304 . ?
C15A Br1A 1.8532 . ?
C16A C21A 1.4197 . ?
C16A C17A 1.4443 . ?
C17A C18A 1.3619 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3308 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4172 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.4004 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3975 . ?
C22A C23A 1.3677 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.3643 . ?
C23A C24A 1.4178 . ?
C24A C25A 1.3757 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3541 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.4108 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.4081 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.193(11) . ?
C1B N1B 1.390(12) . ?
C1B C2B 1.485(13) . ?
C2B C22B 1.551(13) . ?
C2B C3B 1.570(12) . ?
C2B S1B 1.842(9) . ?
C3B C4B 1.544(14) . ?
C3B C15B 1.616(13) . ?
C3B S2B 1.843(9) . ?
C4B O2B 1.193(12) . ?
C4B N1B 1.395(13) . ?
C5B O3B 1.213(11) . ?
C5B N2B 1.375(12) . ?
C5B C6B 1.477(13) . ?
C6B C7B 1.368(12) . ?
C6B S1B 1.730(9) . ?
C7B C8B 1.485(13) . ?
C7B S2B 1.700(10) . ?
C8B O4B 1.189(10) . ?
C8B N2B 1.404(12) . ?
C12B N2B 1.448(12) . ?
C12B C13B 1.485(15) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.261(15) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.498(13) . ?
C15B C28B 1.521(13) . ?
C15B Br1B 1.941(8) . ?
C16B C17B 1.366(13) . ?
C16B C21B 1.426(12) . ?
C17B C18B 1.380(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.394(14) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.391(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.378(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.510(13) . ?
C22B C23B 1.515(12) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.381(13) . ?
C23B C28B 1.418(12) . ?
C24B C25B 1.401(13) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.381(13) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.375(14) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(12) . ?
C27B H27B 0.9500 . ?
N1B C9B 1.4684(9) . ?
C9B C10B 1.5863(11) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.2842(11) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
C11B H11D 0.9500 . ?
N1C C9C 1.4684(9) . ?
C9C C10C 1.5861(11) . ?
C9C H9E 0.9901 . ?
C9C H9F 0.9897 . ?
C10C C11C 1.2841(11) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 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 123.9 . . ?
O1A C1A C2A 126.5 . . ?
N1A C1A C2A 109.6 . . ?
C3A C2A C1A 107.8 . . ?
C3A C2A S1A 129.7 . . ?
C1A C2A S1A 122.5 . . ?
C2A C3A C4A 105.7 . . ?
C2A C3A S2A 133.3 . . ?
C4A C3A S2A 120.8 . . ?
O2A C4A N1A 122.3 . . ?
O2A C4A C3A 128.5 . . ?
N1A C4A C3A 109.2 . . ?
O3A C5A N2A 126.4 . . ?
O3A C5A C6A 126.9 . . ?
N2A C5A C6A 106.7 . . ?
C7A C6A C5A 109.1 . . ?
C7A C6A S1A 130.2 . . ?
C5A C6A S1A 120.7 . . ?
C6A C7A C8A 106.5 . . ?
C6A C7A S2A 131.7 . . ?
C8A C7A S2A 121.8 . . ?
O4A C8A N2A 127.8 . . ?
O4A C8A C7A 124.7 . . ?
N2A C8A C7A 107.5 . . ?
N2A C12A C13A 108.2 . . ?
N2A C12A H12A 110.1 . . ?
C13A C12A H12A 110.1 . . ?
N2A C12A H12B 110.1 . . ?
C13A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C14A C13A C12A 115.84(8) . . ?
C14A C13A H13A 122.1 . . ?
C12A C13A H13A 122.1 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 107.5 . . ?
C4A N1A C9A 126.1 . . ?
C1A N1A C9A 126.3 . . ?
C5A N2A C8A 110.2 . . ?
C5A N2A C12A 124.2 . . ?
C8A N2A C12A 125.5 . . ?
C6A S1A C2A 98.5 . . ?
C3A S2A C7A 96.2 . . ?
N1A C9A C10A 105(2) . . ?
N1A C9A H9A 110.8 . . ?
C10A C9A H9A 110.8 . . ?
N1A C9A H9B 110.8 . . ?
C10A C9A H9B 110.8 . . ?
H9A C9A H9B 108.9 . . ?
C11A C10A C9A 115.89(19) . . ?
C11A C10A H10A 122.1 . . ?
C9A C10A H10A 122.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
C16A C15A C28A 125.3 . . ?
C16A C15A Br1A 114.6 . . ?
C28A C15A Br1A 120.0 . . ?
C15A C16A C21A 114.5 . . ?
C15A C16A C17A 127.7 . . ?
C21A C16A C17A 117.7 . . ?
C18A C17A C16A 123.5 . . ?
C18A C17A H17A 118.2 . . ?
C16A C17A H17A 118.2 . . ?
C19A C18A C17A 117.9 . . ?
C19A C18A H18A 121.1 . . ?
C17A C18A H18A 121.1 . . ?
C18A C19A C20A 122.5 . . ?
C18A C19A H19A 118.7 . . ?
C20A C19A H19A 118.7 . . ?
C21A C20A C19A 121.2 . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A H20A 119.4 . . ?
C22A C21A C20A 123.7 . . ?
C22A C21A C16A 118.4 . . ?
C20A C21A C16A 117.1 . . ?
C23A C22A C21A 126.1 . . ?
C23A C22A H22A 117.0 . . ?
C21A C22A H22A 117.0 . . ?
C28A C23A C22A 116.3 . . ?
C28A C23A C24A 119.5 . . ?
C22A C23A C24A 123.5 . . ?
C25A C24A C23A 123.0 . . ?
C25A C24A H24A 118.5 . . ?
C23A C24A H24A 118.5 . . ?
C26A C25A C24A 118.4 . . ?
C26A C25A H25A 120.8 . . ?
C24A C25A H25A 120.8 . . ?
C25A C26A C27A 119.2 . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
C28A C27A C26A 122.8 . . ?
C28A C27A H27A 118.6 . . ?
C26A C27A H27A 118.6 . . ?
C23A C28A C27A 116.7 . . ?
C23A C28A C15A 118.7 . . ?
C27A C28A C15A 124.7 . . ?
O1B C1B N1B 124.5(9) . . ?
O1B C1B C2B 128.0(10) . . ?
N1B C1B C2B 107.4(8) . . ?
C1B C2B C22B 109.3(8) . . ?
C1B C2B C3B 106.6(8) . . ?
C22B C2B C3B 109.6(7) . . ?
C1B C2B S1B 102.9(6) . . ?
C22B C2B S1B 109.9(6) . . ?
C3B C2B S1B 118.1(6) . . ?
C4B C3B C2B 103.3(8) . . ?
C4B C3B C15B 110.5(7) . . ?
C2B C3B C15B 107.8(7) . . ?
C4B C3B S2B 104.9(6) . . ?
C2B C3B S2B 120.7(6) . . ?
C15B C3B S2B 109.4(6) . . ?
O2B C4B N1B 125.8(10) . . ?
O2B C4B C3B 127.3(10) . . ?
N1B C4B C3B 106.9(9) . . ?
O3B C5B N2B 125.8(10) . . ?
O3B C5B C6B 127.3(9) . . ?
N2B C5B C6B 106.9(8) . . ?
C7B C6B C5B 108.6(8) . . ?
C7B C6B S1B 125.6(8) . . ?
C5B C6B S1B 125.8(7) . . ?
C6B C7B C8B 107.5(9) . . ?
C6B C7B S2B 126.2(7) . . ?
C8B C7B S2B 126.2(7) . . ?
O4B C8B N2B 125.0(9) . . ?
O4B C8B C7B 128.7(10) . . ?
N2B C8B C7B 106.3(8) . . ?
N2B C12B C13B 112.6(9) . . ?
N2B C12B H12C 109.1 . . ?
C13B C12B H12C 109.1 . . ?
N2B C12B H12D 109.1 . . ?
C13B C12B H12D 109.1 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 123.9(13) . . ?
C14B C13B H13B 118.0 . . ?
C12B C13B H13B 118.0 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 110.6(8) . . ?
C16B C15B C3B 107.6(7) . . ?
C28B C15B C3B 104.1(7) . . ?
C16B C15B Br1B 111.9(6) . . ?
C28B C15B Br1B 111.3(6) . . ?
C3B C15B Br1B 111.1(6) . . ?
C17B C16B C21B 119.7(9) . . ?
C17B C16B C15B 128.8(8) . . ?
C21B C16B C15B 111.5(8) . . ?
C16B C17B C18B 120.2(9) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C17B C18B C19B 120.5(10) . . ?
C17B C18B H18B 119.7 . . ?
C19B C18B H18B 119.7 . . ?
C20B C19B C18B 120.0(10) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C21B C20B C19B 119.6(9) . . ?
C21B C20B H20B 120.2 . . ?
C19B C20B H20B 120.2 . . ?
C20B C21B C16B 119.9(9) . . ?
C20B C21B C22B 125.9(8) . . ?
C16B C21B C22B 114.0(8) . . ?
C21B C22B C23B 108.5(7) . . ?
C21B C22B C2B 105.9(8) . . ?
C23B C22B C2B 107.4(7) . . ?
C21B C22B H22B 111.6 . . ?
C23B C22B H22B 111.6 . . ?
C2B C22B H22B 111.6 . . ?
C24B C23B C28B 120.9(8) . . ?
C24B C23B C22B 125.9(8) . . ?
C28B C23B C22B 113.1(8) . . ?
C23B C24B C25B 119.0(9) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C26B C25B C24B 120.0(9) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B C25B 120.9(9) . . ?
C27B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C26B C27B C28B 120.6(9) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C27B C28B C23B 118.5(9) . . ?
C27B C28B C15B 129.1(8) . . ?
C23B C28B C15B 112.3(8) . . ?
C1B N1B C4B 115.4(8) . . ?
C1B N1B C9B 121.9(8) . . ?
C4B N1B C9B 122.7(9) . . ?
N1B C9B C10B 108.15(15) . . ?
N1B C9B H9C 110.1 . . ?
C10B C9B H9C 110.1 . . ?
N1B C9B H9D 110.1 . . ?
C10B C9B H9D 110.1 . . ?
H9C C9B H9D 108.4 . . ?
C11B C10B C9B 115.89(19) . . ?
C11B C10B H10B 122.1 . . ?
C9B C10B H10B 122.1 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N1C C9C C10C 108.11(15) . . ?
N1C C9C H9E 110.1 . . ?
C10C C9C H9E 110.1 . . ?
N1C C9C H9F 110.1 . . ?
C10C C9C H9F 110.1 . . ?
H9E C9C H9F 108.4 . . ?
C11C C10C C9C 115.93(18) . . ?
C11C C10C H10C 122.0 . . ?
C9C C10C H10C 122.0 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
C5B N2B C8B 110.7(8) . . ?
C5B N2B C12B 124.3(9) . . ?
C8B N2B C12B 125.0(8) . . ?
C6B S1B C2B 101.1(4) . . ?
C7B S2B C3B 101.2(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 -178.1 . . . . ?
N1A C1A C2A C3A 2.2 . . . . ?
O1A C1A C2A S1A 2.3 . . . . ?
N1A C1A C2A S1A -177.4 . . . . ?
C1A C2A C3A C4A -3.4 . . . . ?
S1A C2A C3A C4A 176.2 . . . . ?
C1A C2A C3A S2A -178.8 . . . . ?
S1A C2A C3A S2A 2 . . . . ?
C2A C3A C4A O2A -177 . . . . ?
S2A C3A C4A O2A -2.0 . . . . ?
C2A C3A C4A N1A 3.8 . . . . ?
S2A C3A C4A N1A 180.0 . . . . ?
O3A C5A C6A C7A -178.3 . . . . ?
N2A C5A C6A C7A 2.7 . . . . ?
O3A C5A C6A S1A -1.4 . . . . ?
N2A C5A C6A S1A 179.6 . . . . ?
C5A C6A C7A C8A -2.9 . . . . ?
S1A C6A C7A C8A -179.4 . . . . ?
C5A C6A C7A S2A 179.5 . . . . ?
S1A C6A C7A S2A 3.1 . . . . ?
C6A C7A C8A O4A -180 . . . . ?
S2A C7A C8A O4A -1.0 . . . . ?
C6A C7A C8A N2A 2.3 . . . . ?
S2A C7A C8A N2A -179.9 . . . . ?
N2A C12A C13A C14A 133.3 . . . . ?
O2A C4A N1A C1A 179.5 . . . . ?
C3A C4A N1A C1A -2.4 . . . . ?
O2A C4A N1A C9A 2.7 . . . . ?
C3A C4A N1A C9A -179.2 . . . . ?
O1A C1A N1A C4A -179.4 . . . . ?
C2A C1A N1A C4A 0.4 . . . . ?
O1A C1A N1A C9A -2.6 . . . . ?
C2A C1A N1A C9A 177.1 . . . . ?
O3A C5A N2A C8A 179.8 . . . . ?
C6A C5A N2A C8A 0 . . . . ?
O3A C5A N2A C12A 0.6 . . . . ?
C6A C5A N2A C12A 179.6 . . . . ?
O4A C8A N2A C5A -179.3 . . . . ?
C7A C8A N2A C5A -0.5 . . . . ?
O4A C8A N2A C12A 1 . . . . ?
C7A C8A N2A C12A 178.7 . . . . ?
C13A C12A N2A C5A -81.9 . . . . ?
C13A C12A N2A C8A 99.0 . . . . ?
C7A C6A S1A C2A -6.6 . . . . ?
C5A C6A S1A C2A 177.3 . . . . ?
C3A C2A S1A C6A 4.9 . . . . ?
C1A C2A S1A C6A -175.6 . . . . ?
C2A C3A S2A C7A -4.7 . . . . ?
C4A C3A S2A C7A -179.7 . . . . ?
C6A C7A S2A C3A 2.9 . . . . ?
C8A C7A S2A C3A -174.3 . . . . ?
C4A N1A C9A C10A 111(2) . . . . ?
C1A N1A C9A C10A -65(2) . . . . ?
N1A C9A C10A C11A -126(3) . . . . ?
C28A C15A C16A C21A 4.0 . . . . ?
Br1A C15A C16A C21A 179.9 . . . . ?
C28A C15A C16A C17A 179.0 . . . . ?
Br1A C15A C16A C17A -5.1 . . . . ?
C15A C16A C17A C18A -171.8 . . . . ?
C21A C16A C17A C18A 3.0 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2.1 . . . . ?
C18A C19A C20A C21A 0.9 . . . . ?
C19A C20A C21A C22A 171.6 . . . . ?
C19A C20A C21A C16A 2.2 . . . . ?
C15A C16A C21A C22A 1.6 . . . . ?
C17A C16A C21A C22A -173.9 . . . . ?
C15A C16A C21A C20A 171.6 . . . . ?
C17A C16A C21A C20A -3.9 . . . . ?
C20A C21A C22A C23A -178.8 . . . . ?
C16A C21A C22A C23A -9.5 . . . . ?
C21A C22A C23A C28A 11.1 . . . . ?
C21A C22A C23A C24A -178.8 . . . . ?
C28A C23A C24A C25A 0 . . . . ?
C22A C23A C24A C25A -171.5 . . . . ?
C23A C24A C25A C26A -1 . . . . ?
C24A C25A C26A C27A -2 . . . . ?
C25A C26A C27A C28A 6.7 . . . . ?
C22A C23A C28A C27A 175.3 . . . . ?
C24A C23A C28A C27A 4.7 . . . . ?
C22A C23A C28A C15A -4.8 . . . . ?
C24A C23A C28A C15A -175.3 . . . . ?
C26A C27A C28A C23A -6 . . . . ?
C26A C27A C28A C15A 172.6 . . . . ?
C16A C15A C28A C23A -2.4 . . . . ?
Br1A C15A C28A C23A -178.2 . . . . ?
C16A C15A C28A C27A 177.5 . . . . ?
Br1A C15A C28A C27A 3 . . . . ?
O1B C1B C2B C22B -57.2(13) . . . . ?
N1B C1B C2B C22B 124.3(8) . . . . ?
O1B C1B C2B C3B -175.6(10) . . . . ?
N1B C1B C2B C3B 5.9(10) . . . . ?
O1B C1B C2B S1B 59.5(12) . . . . ?
N1B C1B C2B S1B -119.0(7) . . . . ?
C1B C2B C3B C4B -5.0(9) . . . . ?
C22B C2B C3B C4B -123.1(8) . . . . ?
S1B C2B C3B C4B 110.0(8) . . . . ?
C1B C2B C3B C15B 112.0(8) . . . . ?
C22B C2B C3B C15B -6.2(10) . . . . ?
S1B C2B C3B C15B -133.0(7) . . . . ?
C1B C2B C3B S2B -121.5(7) . . . . ?
C22B C2B C3B S2B 120.4(8) . . . . ?
S1B C2B C3B S2B -6.5(10) . . . . ?
C2B C3B C4B O2B -175.9(10) . . . . ?
C15B C3B C4B O2B 69.1(13) . . . . ?
S2B C3B C4B O2B -48.6(12) . . . . ?
C2B C3B C4B N1B 2.3(9) . . . . ?
C15B C3B C4B N1B -112.7(8) . . . . ?
S2B C3B C4B N1B 129.6(7) . . . . ?
O3B C5B C6B C7B -179.4(10) . . . . ?
N2B C5B C6B C7B -1.3(11) . . . . ?
O3B C5B C6B S1B 2.6(16) . . . . ?
N2B C5B C6B S1B -179.3(7) . . . . ?
C5B C6B C7B C8B 0.9(11) . . . . ?
S1B C6B C7B C8B 178.9(7) . . . . ?
C5B C6B C7B S2B 177.5(7) . . . . ?
S1B C6B C7B S2B -4.5(14) . . . . ?
C6B C7B C8B O4B -178.3(10) . . . . ?
S2B C7B C8B O4B 5.2(16) . . . . ?
C6B C7B C8B N2B -0.2(11) . . . . ?
S2B C7B C8B N2B -176.8(7) . . . . ?
N2B C12B C13B C14B 129.3(13) . . . . ?
C4B C3B C15B C16B 57.8(9) . . . . ?
C2B C3B C15B C16B -54.4(9) . . . . ?
S2B C3B C15B C16B 172.7(6) . . . . ?
C4B C3B C15B C28B 175.1(7) . . . . ?
C2B C3B C15B C28B 63.0(8) . . . . ?
S2B C3B C15B C28B -69.9(7) . . . . ?
C4B C3B C15B Br1B -65.0(8) . . . . ?
C2B C3B C15B Br1B -177.2(6) . . . . ?
S2B C3B C15B Br1B 49.9(7) . . . . ?
C28B C15B C16B C17B 128.8(10) . . . . ?
C3B C15B C16B C17B -118.1(11) . . . . ?
Br1B C15B C16B C17B 4.1(13) . . . . ?
C28B C15B C16B C21B -51.9(10) . . . . ?
C3B C15B C16B C21B 61.2(10) . . . . ?
Br1B C15B C16B C21B -176.5(7) . . . . ?
C21B C16B C17B C18B -2.2(15) . . . . ?
C15B C16B C17B C18B 177.1(10) . . . . ?
C16B C17B C18B C19B 2.6(16) . . . . ?
C17B C18B C19B C20B -2.1(16) . . . . ?
C18B C19B C20B C21B 1.1(16) . . . . ?
C19B C20B C21B C16B -0.7(15) . . . . ?
C19B C20B C21B C22B -175.3(10) . . . . ?
C17B C16B C21B C20B 1.2(14) . . . . ?
C15B C16B C21B C20B -178.2(9) . . . . ?
C17B C16B C21B C22B 176.4(9) . . . . ?
C15B C16B C21B C22B -3.0(11) . . . . ?
C20B C21B C22B C23B -129.8(10) . . . . ?
C16B C21B C22B C23B 55.3(10) . . . . ?
C20B C21B C22B C2B 115.1(10) . . . . ?
C16B C21B C22B C2B -59.7(10) . . . . ?
C1B C2B C22B C21B -54.8(9) . . . . ?
C3B C2B C22B C21B 61.7(9) . . . . ?
S1B C2B C22B C21B -167.0(6) . . . . ?
C1B C2B C22B C23B -170.7(7) . . . . ?
C3B C2B C22B C23B -54.2(9) . . . . ?
S1B C2B C22B C23B 77.2(8) . . . . ?
C21B C22B C23B C24B 130.4(10) . . . . ?
C2B C22B C23B C24B -115.6(10) . . . . ?
C21B C22B C23B C28B -52.5(10) . . . . ?
C2B C22B C23B C28B 61.6(10) . . . . ?
C28B C23B C24B C25B -0.8(14) . . . . ?
C22B C23B C24B C25B 176.2(9) . . . . ?
C23B C24B C25B C26B 2.9(15) . . . . ?
C24B C25B C26B C27B -3.9(15) . . . . ?
C25B C26B C27B C28B 2.7(15) . . . . ?
C26B C27B C28B C23B -0.5(14) . . . . ?
C26B C27B C28B C15B -176.6(9) . . . . ?
C24B C23B C28B C27B -0.4(14) . . . . ?
C22B C23B C28B C27B -177.7(8) . . . . ?
C24B C23B C28B C15B 176.3(9) . . . . ?
C22B C23B C28B C15B -1.0(11) . . . . ?
C16B C15B C28B C27B -129.1(10) . . . . ?
C3B C15B C28B C27B 115.6(10) . . . . ?
Br1B C15B C28B C27B -4.1(13) . . . . ?
C16B C15B C28B C23B 54.6(10) . . . . ?
C3B C15B C28B C23B -60.7(9) . . . . ?
Br1B C15B C28B C23B 179.6(6) . . . . ?
O1B C1B N1B C4B 176.7(9) . . . . ?
C2B C1B N1B C4B -4.8(11) . . . . ?
O1B C1B N1B C9B -1.9(14) . . . . ?
C2B C1B N1B C9B 176.7(6) . . . . ?
O2B C4B N1B C1B 179.6(10) . . . . ?
C3B C4B N1B C1B 1.4(11) . . . . ?
O2B C4B N1B C9B -1.8(15) . . . . ?
C3B C4B N1B C9B 180.0(6) . . . . ?
C1B N1B C9B C10B 93.2(16) . . . . ?
C4B N1B C9B C10B -85.2(15) . . . . ?
N1B C9B C10B C11B -140(4) . . . . ?
N1C C9C C10C C11C 124.9(10) . . . . ?
O3B C5B N2B C8B 179.3(10) . . . . ?
C6B C5B N2B C8B 1.2(11) . . . . ?
O3B C5B N2B C12B -0.4(17) . . . . ?
C6B C5B N2B C12B -178.5(9) . . . . ?
O4B C8B N2B C5B 177.5(10) . . . . ?
C7B C8B N2B C5B -0.6(11) . . . . ?
O4B C8B N2B C12B -2.9(16) . . . . ?
C7B C8B N2B C12B 179.0(9) . . . . ?
C13B C12B N2B C5B -79.4(13) . . . . ?
C13B C12B N2B C8B 101.0(12) . . . . ?
C7B C6B S1B C2B -38.8(10) . . . . ?
C5B C6B S1B C2B 138.9(9) . . . . ?
C1B C2B S1B C6B 157.7(7) . . . . ?
C22B C2B S1B C6B -86.1(7) . . . . ?
C3B C2B S1B C6B 40.7(8) . . . . ?
C6B C7B S2B C3B 41.8(10) . . . . ?
C8B C7B S2B C3B -142.3(8) . . . . ?
C4B C3B S2B C7B -148.8(7) . . . . ?
C2B C3B S2B C7B -33.1(8) . . . . ?
C15B C3B S2B C7B 92.7(6) . . . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.118


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_70days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1409371'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         
'0.967(C28 H19 Br N2 O4 S2), 0.033(C14 H10 N2 O4 S2), 0.033(C14 H9 Br)'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.6830(16)
_cell_length_b                   14.2527(17)
_cell_length_c                   14.782(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.713(4)
_cell_angle_gamma                90
_cell_volume                     2499.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3065
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.18

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.851
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_T_max  0.9186
_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            32098
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_av_R_equivalents  0.2398
_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         2.858
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_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             4396
_reflns_number_gt                2405
_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)+(0.0236P)²+12.2156P] 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         4396
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.153(9) 0.327(8) 0.042(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C2A C 0.178(7) 0.321(6) 0.149(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C3A C 0.288(7) 0.319(6) 0.192(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C4A C 0.337(8) 0.317(8) 0.109(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C5A C 0.104(10) 0.323(10) 0.398(8) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C6A C 0.156(8) 0.320(8) 0.318(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C7A C 0.263(8) 0.316(7) 0.358(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C8A C 0.290(10) 0.321(10) 0.467(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C9A C 0.263(12) 0.325(10) -0.077(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H9A H 0.3446 0.3236 -0.0667 0.099 Uiso 0.033(3) 1 calc R U P A 1
H9B H 0.2327 0.3848 -0.1085 0.099 Uiso 0.033(3) 1 calc R U P A 1
C10A C 0.204(13) 0.242(12) -0.150(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H10A H 0.1253 0.2408 -0.1842 0.099 Uiso 0.033(3) 1 calc R U P A 1
C11A C 0.271(15) 0.178(13) -0.160(9) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H11A H 0.3492 0.1816 -0.1251 0.099 Uiso 0.033(3) 1 calc R U P A 1
H11B H 0.2407 0.1270 -0.2031 0.099 Uiso 0.033(3) 1 calc R U P A 1
C12A C 0.176(14) 0.327(13) 0.577(8) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H12A H 0.2444 0.3032 0.6274 0.099 Uiso 0.033(3) 1 calc R U P A 1
H12B H 0.1110 0.2878 0.5757 0.099 Uiso 0.033(3) 1 calc R U P A 1
C13A C 0.154(15) 0.434(14) 0.599(9) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H13A H 0.1988 0.4836 0.5898 0.099 Uiso 0.033(3) 1 calc R U P A 1
C14A C 0.072(17) 0.447(16) 0.630(11) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H14A H 0.0294 0.3956 0.6382 0.099 Uiso 0.033(3) 1 calc R U P A 1
H14B H 0.0553 0.5090 0.6445 0.099 Uiso 0.033(3) 1 calc R U P A 1
N1A N 0.252(10) 0.325(8) 0.023(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
N2A N 0.189(12) 0.324(10) 0.482(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
O1A O 0.063(10) 0.332(11) -0.019(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
O2A O 0.433(9) 0.313(11) 0.115(9) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
O3A O 0.007(11) 0.325(13) 0.386(9) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
O4A O 0.379(11) 0.320(12) 0.524(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
S1A S 0.073(7) 0.317(9) 0.199(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
S2A S 0.373(7) 0.311(9) 0.307(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C15A C 0.388(3) 0.565(5) 0.199(5) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C16A C 0.338(5) 0.568(8) 0.099(6) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C17A C 0.394(9) 0.573(12) 0.029(3) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H17A H 0.4735 0.5667 0.0510 0.099 Uiso 0.033(3) 1 calc R U P A 1
C18A C 0.338(13) 0.587(17) -0.068(4) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H18A H 0.3773 0.5901 -0.1117 0.099 Uiso 0.033(3) 1 calc R U P A 1
C19A C 0.226(13) 0.597(18) -0.098(7) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H19A H 0.1865 0.6084 -0.1650 0.099 Uiso 0.033(3) 1 calc R U P A 1
C20A C 0.165(9) 0.590(15) -0.035(10) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H20A H 0.0848 0.5959 -0.0605 0.099 Uiso 0.033(3) 1 calc R U P A 1
C21A C 0.219(5) 0.574(11) 0.064(9) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C22A C 0.165(3) 0.578(11) 0.132(12) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H22A H 0.0862 0.5913 0.1078 0.099 Uiso 0.033(3) 1 calc R U P A 1
C23A C 0.214(5) 0.565(12) 0.230(12) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C24A C 0.154(9) 0.568(17) 0.295(15) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H24A H 0.0740 0.5717 0.2686 0.099 Uiso 0.033(3) 1 calc R U P A 1
C25A C 0.206(13) 0.57(2) 0.394(15) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H25A H 0.1634 0.5683 0.4351 0.099 Uiso 0.033(3) 1 calc R U P A 1
C26A C 0.320(13) 0.563(19) 0.431(11) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H26A H 0.3591 0.5646 0.4989 0.099 Uiso 0.033(3) 1 calc R U P A 1
C27A C 0.381(9) 0.555(13) 0.367(8) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
H27A H 0.4600 0.5456 0.3939 0.099 Uiso 0.033(3) 1 calc R U P A 1
C28A C 0.329(5) 0.562(9) 0.266(8) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
Br1A Br 0.544(3) 0.558(3) 0.245(2) 0.082(14) Uiso 0.033(3) 1 d G U P A 1
C1B C 0.1613(7) 0.3407(6) 0.0368(6) 0.037(2) Uani 0.967(3) 1 d . . P A 2
C2B C 0.1939(6) 0.3757(5) 0.1389(5) 0.0310(19) Uani 0.967(3) 1 d . . P A 2
C3B C 0.3241(6) 0.3610(5) 0.1846(5) 0.0288(18) Uani 0.967(3) 1 d . . P A 2
C4B C 0.3549(8) 0.3092(6) 0.1064(6) 0.039(2) Uani 0.967(3) 1 d . . P A 2
C5B C 0.1259(7) 0.3270(6) 0.3836(6) 0.036(2) Uani 0.967(3) 1 d . . P A 2
C6B C 0.1757(6) 0.3132(5) 0.3085(5) 0.0295(18) Uani 0.967(3) 1 d . . P A 2
C7B C 0.2885(6) 0.3064(5) 0.3500(5) 0.0301(18) Uani 0.967(3) 1 d . . P A 2
C8B C 0.3183(7) 0.3182(6) 0.4582(6) 0.036(2) Uani 0.967(3) 1 d . . P A 2
C9C C 0.2531(8) 0.2565(7) -0.0665(6) 0.054(3) Uani 0.967(3) 1 d . . P A 2
H9E H 0.1842 0.2178 -0.0931 0.065 Uiso 0.967(3) 1 calc R U P A 2
H9F H 0.3193 0.2149 -0.0539 0.065 Uiso 0.967(3) 1 calc R U P A 2
C10C C 0.2539(8) 0.3303(7) -0.1378(7) 0.056(3) Uani 0.967(3) 1 d . . P A 2
H10C H 0.1982 0.3782 -0.1540 0.068 Uiso 0.967(3) 1 calc R U P A 2
C11C C 0.3295(10) 0.3298(9) -0.1776(8) 0.093(4) Uani 0.967(3) 1 d . . P A 2
H11E H 0.3854 0.2821 -0.1616 0.112 Uiso 0.967(3) 1 calc R U P A 2
H11F H 0.3293 0.3772 -0.2229 0.112 Uiso 0.967(3) 1 calc R U P A 2
C12B C 0.2020(8) 0.3401(6) 0.5650(6) 0.048(2) Uani 0.967(3) 1 d . . P A 2
H12C H 0.2711 0.3167 0.6160 0.057 Uiso 0.967(3) 1 calc R U P A 2
H12D H 0.1381 0.3011 0.5666 0.057 Uiso 0.967(3) 1 calc R U P A 2
C13B C 0.1823(8) 0.4393(7) 0.5870(6) 0.053(2) Uani 0.967(3) 1 d . . P A 2
H13B H 0.2317 0.4858 0.5787 0.063 Uiso 0.967(3) 1 calc R U P A 2
C14B C 0.1045(9) 0.4658(10) 0.6158(8) 0.095(4) Uani 0.967(3) 1 d . . P A 2
H14C H 0.0535 0.4212 0.6249 0.114 Uiso 0.967(3) 1 calc R U P A 2
H14D H 0.0970 0.5303 0.6284 0.114 Uiso 0.967(3) 1 calc R U P A 2
C15B C 0.3821(5) 0.4635(5) 0.2058(5) 0.0313(18) Uani 0.967(3) 1 d . . P A 2
C16B C 0.3416(6) 0.5165(5) 0.1106(5) 0.0285(18) Uani 0.967(3) 1 d . . P A 2
C17B C 0.4052(6) 0.5507(6) 0.0588(6) 0.0373(19) Uani 0.967(3) 1 d . . P A 2
H17B H 0.4848 0.5438 0.0833 0.045 Uiso 0.967(3) 1 calc R U P A 2
C18B C 0.3525(7) 0.5950(6) -0.0288(6) 0.041(2) Uani 0.967(3) 1 d . . P A 2
H18B H 0.3964 0.6169 -0.0649 0.049 Uiso 0.967(3) 1 calc R U P A 2
C19B C 0.2368(7) 0.6082(6) -0.0647(6) 0.046(2) Uani 0.967(3) 1 d . . P A 2
H19B H 0.2019 0.6405 -0.1241 0.055 Uiso 0.967(3) 1 calc R U P A 2
C20B C 0.1717(7) 0.5735(6) -0.0131(6) 0.038(2) Uani 0.967(3) 1 d . . P A 2
H20B H 0.0921 0.5809 -0.0379 0.046 Uiso 0.967(3) 1 calc R U P A 2
C21B C 0.2241(6) 0.5282(5) 0.0748(5) 0.034(2) Uani 0.967(3) 1 d . . P A 2
C22B C 0.1649(6) 0.4825(5) 0.1365(5) 0.0309(19) Uani 0.967(3) 1 d . . P A 2
H22B H 0.0817 0.4936 0.1095 0.037 Uiso 0.967(3) 1 calc R U P A 2
C23B C 0.2161(6) 0.5177(5) 0.2380(5) 0.0313(19) Uani 0.967(3) 1 d . . P A 2
C24B C 0.1589(6) 0.5519(6) 0.2943(6) 0.036(2) Uani 0.967(3) 1 d . . P A 2
H24B H 0.0792 0.5584 0.2680 0.044 Uiso 0.967(3) 1 calc R U P A 2
C25B C 0.2179(7) 0.5769(7) 0.3902(7) 0.043(2) Uani 0.967(3) 1 d . . P A 2
H25B H 0.1783 0.5977 0.4303 0.051 Uiso 0.967(3) 1 calc R U P A 2
C26B C 0.3328(7) 0.5714(6) 0.4260(6) 0.040(2) Uani 0.967(3) 1 d . . P A 2
H26B H 0.3727 0.5914 0.4903 0.048 Uiso 0.967(3) 1 calc R U P A 2
C27B C 0.3919(7) 0.5374(6) 0.3709(6) 0.039(2) Uani 0.967(3) 1 d . . P A 2
H27B H 0.4717 0.5331 0.3978 0.047 Uiso 0.967(3) 1 calc R U P A 2
C28B C 0.3353(6) 0.5094(5) 0.2764(5) 0.0273(17) Uani 0.967(3) 1 d . . P A 2
N1C N 0.2563(6) 0.3015(5) 0.0253(5) 0.0425(18) Uani 0.967(3) 1 d . . P A 2
N2B N 0.2140(5) 0.3294(5) 0.4716(5) 0.0376(17) Uani 0.967(3) 1 d . . P A 2
O1B O 0.0698(5) 0.3445(5) -0.0269(4) 0.0525(17) Uani 0.967(3) 1 d . . P A 2
O2B O 0.4451(5) 0.2792(4) 0.1124(4) 0.0497(17) Uani 0.967(3) 1 d . . P A 2
O3B O 0.0265(5) 0.3342(5) 0.3736(5) 0.0506(16) Uani 0.967(3) 1 d . . P A 2
O4B O 0.4089(4) 0.3191(4) 0.5205(4) 0.0420(15) Uani 0.967(3) 1 d . . P A 2
S1B S 0.10064(18) 0.30731(19) 0.18525(17) 0.0374(6) Uani 0.967(3) 1 d . . P A 2
S2B S 0.3842(2) 0.28815(17) 0.29453(17) 0.0350(6) Uani 0.967(3) 1 d . . P A 2
Br1B Br 0.54575(6) 0.45385(7) 0.25878(6) 0.0450(3) Uani 0.967(3) 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 1.1754 . ?
C1A N1A 1.3834 . ?
C1A C2A 1.5023 . ?
C2A C3A 1.3178 . ?
C2A S1A 1.7389 . ?
C3A C4A 1.5573 . ?
C3A S2A 1.6689 . ?
C4A O2A 1.1892 . ?
C4A N1A 1.3456 . ?
C5A O3A 1.1862 . ?
C5A N2A 1.3250 . ?
C5A C6A 1.5399 . ?
C6A C7A 1.2741 . ?
C6A S1A 1.7083 . ?
C7A C8A 1.5258 . ?
C7A S2A 1.8006 . ?
C8A O4A 1.1523 . ?
C8A N2A 1.3706 . ?
C9A N1A 1.5306 . ?
C9A C10A 1.5930 . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.2870 . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A H11B 0.9500 . ?
C12A N2A 1.4727 . ?
C12A C13A 1.5930 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.2870 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.3896 . ?
C15A C28A 1.4344 . ?
C15A Br1A 1.8542 . ?
C16A C21A 1.4205 . ?
C16A C17A 1.4484 . ?
C17A C18A 1.3646 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3316 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4211 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.4034 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.4014 . ?
C22A C23A 1.3706 . ?
C22A H22A 0.9500 . ?
C23A C28A 1.3650 . ?
C23A C24A 1.4217 . ?
C24A C25A 1.3784 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3548(14) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.4147 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.4110 . ?
C27A H27A 0.9500 . ?
C1B O1B 1.209(9) . ?
C1B N1C 1.392(10) . ?
C1B C2B 1.502(10) . ?
C2B C3B 1.562(10) . ?
C2B C22B 1.564(10) . ?
C2B S1B 1.841(7) . ?
C3B C4B 1.533(10) . ?
C3B C15B 1.616(10) . ?
C3B S2B 1.850(7) . ?
C4B O2B 1.196(9) . ?
C4B N1C 1.397(10) . ?
C5B O3B 1.221(8) . ?
C5B N2B 1.384(9) . ?
C5B C6B 1.472(10) . ?
C6B C7B 1.346(9) . ?
C6B S1B 1.734(7) . ?
C7B C8B 1.517(10) . ?
C7B S2B 1.708(8) . ?
C8B O4B 1.192(8) . ?
C8B N2B 1.413(9) . ?
C9C N1C 1.489(10) . ?
C9C C10C 1.491(12) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.291(13) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C12B N2B 1.450(9) . ?
C12B C13B 1.491(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.263(11) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.517(10) . ?
C15B C28B 1.519(10) . ?
C15B Br1B 1.947(6) . ?
C16B C17B 1.383(9) . ?
C16B C21B 1.404(9) . ?
C17B C18B 1.382(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.385(11) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.398(11) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.391(10) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.517(10) . ?
C22B C23B 1.496(10) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.372(10) . ?
C23B C28B 1.419(9) . ?
C24B C25B 1.395(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.365(10) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.375(10) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.385(10) . ?
C27B H27B 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 123.8 . . ?
O1A C1A C2A 126.5 . . ?
N1A C1A C2A 109.7 . . ?
C3A C2A C1A 107.7 . . ?
C3A C2A S1A 129.6 . . ?
C1A C2A S1A 122.7 . . ?
C2A C3A C4A 105.7 . . ?
C2A C3A S2A 133.2 . . ?
C4A C3A S2A 120.9 . . ?
O2A C4A N1A 122.1 . . ?
O2A C4A C3A 128.5 . . ?
N1A C4A C3A 109.3 . . ?
O3A C5A N2A 126.3 . . ?
O3A C5A C6A 127.0 . . ?
N2A C5A C6A 106.7 . . ?
C7A C6A C5A 109.1 . . ?
C7A C6A S1A 130.1 . . ?
C5A C6A S1A 120.8 . . ?
C6A C7A C8A 106.4 . . ?
C6A C7A S2A 131.7 . . ?
C8A C7A S2A 121.9 . . ?
O4A C8A N2A 127.7 . . ?
O4A C8A C7A 124.7 . . ?
N2A C8A C7A 107.6 . . ?
N1A C9A C10A 118.4 . . ?
N1A C9A H9A 107.7 . . ?
C10A C9A H9A 107.7 . . ?
N1A C9A H9B 107.7 . . ?
C10A C9A H9B 107.7 . . ?
H9A C9A H9B 107.1 . . ?
C11A C10A C9A 115.8 . . ?
C11A C10A H10A 122.1 . . ?
C9A C10A H10A 122.1 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
H11A C11A H11B 120.0 . . ?
N2A C12A C13A 108.16(6) . . ?
N2A C12A H12A 110.1 . . ?
C13A C12A H12A 110.1 . . ?
N2A C12A H12B 110.1 . . ?
C13A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
C14A C13A C12A 115.84(13) . . ?
C14A C13A H13A 122.1 . . ?
C12A C13A H13A 122.1 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
H14A C14A H14B 120.0 . . ?
C4A N1A C1A 107.4 . . ?
C4A N1A C9A 126.1 . . ?
C1A N1A C9A 126.4 . . ?
C5A N2A C8A 110.1 . . ?
C5A N2A C12A 124.29(8) . . ?
C8A N2A C12A 125.62(5) . . ?
C6A S1A C2A 98.7 . . ?
C3A S2A C7A 96.3 . . ?
C16A C15A C28A 125.4 . . ?
C16A C15A Br1A 114.5 . . ?
C28A C15A Br1A 119.9 . . ?
C15A C16A C21A 114.3 . . ?
C15A C16A C17A 127.8 . . ?
C21A C16A C17A 117.7 . . ?
C18A C17A C16A 123.6 . . ?
C18A C17A H17A 118.2 . . ?
C16A C17A H17A 118.2 . . ?
C19A C18A C17A 117.75(5) . . ?
C19A C18A H18A 121.1 . . ?
C17A C18A H18A 121.1 . . ?
C18A C19A C20A 122.5 . . ?
C18A C19A H19A 118.7 . . ?
C20A C19A H19A 118.7 . . ?
C21A C20A C19A 121.3 . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C22A C21A C20A 123.8 . . ?
C22A C21A C16A 118.4 . . ?
C20A C21A C16A 117.0 . . ?
C23A C22A C21A 126.2 . . ?
C23A C22A H22A 116.9 . . ?
C21A C22A H22A 116.9 . . ?
C28A C23A C22A 116.2 . . ?
C28A C23A C24A 119.5 . . ?
C22A C23A C24A 123.6 . . ?
C25A C24A C23A 123.1 . . ?
C25A C24A H24A 118.5 . . ?
C23A C24A H24A 118.5 . . ?
C26A C25A C24A 118.3 . . ?
C26A C25A H25A 120.9 . . ?
C24A C25A H25A 120.9 . . ?
C25A C26A C27A 119.2 . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
C28A C27A C26A 122.96(6) . . ?
C28A C27A H27A 118.5 . . ?
C26A C27A H27A 118.5 . . ?
C23A C28A C27A 116.6 . . ?
C23A C28A C15A 118.6 . . ?
C27A C28A C15A 124.8 . . ?
O1B C1B N1C 123.8(8) . . ?
O1B C1B C2B 127.9(8) . . ?
N1C C1B C2B 108.2(7) . . ?
C1B C2B C3B 105.3(6) . . ?
C1B C2B C22B 108.7(6) . . ?
C3B C2B C22B 110.1(6) . . ?
C1B C2B S1B 102.4(5) . . ?
C3B C2B S1B 119.2(5) . . ?
C22B C2B S1B 110.3(5) . . ?
C4B C3B C2B 104.5(6) . . ?
C4B C3B C15B 111.2(6) . . ?
C2B C3B C15B 107.6(5) . . ?
C4B C3B S2B 104.9(5) . . ?
C2B C3B S2B 119.9(5) . . ?
C15B C3B S2B 108.6(5) . . ?
O2B C4B N1C 125.3(8) . . ?
O2B C4B C3B 127.5(8) . . ?
N1C C4B C3B 107.2(7) . . ?
O3B C5B N2B 124.6(8) . . ?
O3B C5B C6B 128.4(7) . . ?
N2B C5B C6B 107.0(6) . . ?
C7B C6B C5B 109.7(6) . . ?
C7B C6B S1B 125.1(6) . . ?
C5B C6B S1B 125.2(6) . . ?
C6B C7B C8B 107.5(7) . . ?
C6B C7B S2B 127.9(6) . . ?
C8B C7B S2B 124.6(5) . . ?
O4B C8B N2B 125.7(7) . . ?
O4B C8B C7B 129.0(7) . . ?
N2B C8B C7B 105.3(6) . . ?
N1C C9C C10C 109.5(8) . . ?
N1C C9C H9E 109.8 . . ?
C10C C9C H9E 109.8 . . ?
N1C C9C H9F 109.8 . . ?
C10C C9C H9F 109.8 . . ?
H9E C9C H9F 108.2 . . ?
C11C C10C C9C 120.7(10) . . ?
C11C C10C H10C 119.7 . . ?
C9C C10C H10C 119.7 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
N2B C12B C13B 112.9(7) . . ?
N2B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
N2B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 124.6(10) . . ?
C14B C13B H13B 117.7 . . ?
C12B C13B H13B 117.7 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 109.7(6) . . ?
C16B C15B C3B 106.8(5) . . ?
C28B C15B C3B 105.1(5) . . ?
C16B C15B Br1B 111.8(5) . . ?
C28B C15B Br1B 112.0(5) . . ?
C3B C15B Br1B 111.2(5) . . ?
C17B C16B C21B 119.8(7) . . ?
C17B C16B C15B 128.1(6) . . ?
C21B C16B C15B 112.1(6) . . ?
C18B C17B C16B 119.8(7) . . ?
C18B C17B H17B 120.1 . . ?
C16B C17B H17B 120.1 . . ?
C17B C18B C19B 121.1(8) . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B H18B 119.4 . . ?
C18B C19B C20B 119.5(8) . . ?
C18B C19B H19B 120.3 . . ?
C20B C19B H19B 120.3 . . ?
C21B C20B C19B 119.7(7) . . ?
C21B C20B H20B 120.2 . . ?
C19B C20B H20B 120.2 . . ?
C20B C21B C16B 120.0(7) . . ?
C20B C21B C22B 125.9(6) . . ?
C16B C21B C22B 114.0(6) . . ?
C23B C22B C21B 109.2(6) . . ?
C23B C22B C2B 106.8(6) . . ?
C21B C22B C2B 105.6(6) . . ?
C23B C22B H22B 111.7 . . ?
C21B C22B H22B 111.7 . . ?
C2B C22B H22B 111.7 . . ?
C24B C23B C28B 120.3(7) . . ?
C24B C23B C22B 126.3(6) . . ?
C28B C23B C22B 113.3(6) . . ?
C23B C24B C25B 119.8(7) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C26B C25B C24B 119.7(8) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C25B C26B C27B 121.4(7) . . ?
C25B C26B H26B 119.3 . . ?
C27B C26B H26B 119.3 . . ?
C26B C27B C28B 120.2(7) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B C23B 118.5(7) . . ?
C27B C28B C15B 128.9(6) . . ?
C23B C28B C15B 112.4(6) . . ?
C1B N1C C4B 114.5(7) . . ?
C1B N1C C9C 122.5(7) . . ?
C4B N1C C9C 122.9(7) . . ?
C5B N2B C8B 110.5(6) . . ?
C5B N2B C12B 125.1(7) . . ?
C8B N2B C12B 124.4(7) . . ?
C6B S1B C2B 100.3(3) . . ?
C7B S2B C3B 101.2(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 -178.1 . . . . ?
N1A C1A C2A C3A 2.2 . . . . ?
O1A C1A C2A S1A 2.3 . . . . ?
N1A C1A C2A S1A -177.4 . . . . ?
C1A C2A C3A C4A -3.4 . . . . ?
S1A C2A C3A C4A 176.2 . . . . ?
C1A C2A C3A S2A -178.8 . . . . ?
S1A C2A C3A S2A 0.7 . . . . ?
C2A C3A C4A O2A -178.2 . . . . ?
S2A C3A C4A O2A -2.0 . . . . ?
C2A C3A C4A N1A 5(12) . . . . ?
S2A C3A C4A N1A 180.0 . . . . ?
O3A C5A C6A C7A -178.3 . . . . ?
N2A C5A C6A C7A 2.8 . . . . ?
O3A C5A C6A S1A -1.4 . . . . ?
N2A C5A C6A S1A 179.6 . . . . ?
C5A C6A C7A C8A -2.9 . . . . ?
S1A C6A C7A C8A -179.4 . . . . ?
C5A C6A C7A S2A 179.5 . . . . ?
S1A C6A C7A S2A 3.1 . . . . ?
C6A C7A C8A O4A -178.9 . . . . ?
S2A C7A C8A O4A -1.0 . . . . ?
C6A C7A C8A N2A 2.3 . . . . ?
S2A C7A C8A N2A -179.9 . . . . ?
N1A C9A C10A C11A -104.1 . . . . ?
N2A C12A C13A C14A 133.4 . . . . ?
O2A C4A N1A C1A 179.5 . . . . ?
C3A C4A N1A C1A -2.4 . . . . ?
O2A C4A N1A C9A 2.7 . . . . ?
C3A C4A N1A C9A -179.2 . . . . ?
O1A C1A N1A C4A -179.4 . . . . ?
C2A C1A N1A C4A 0.4 . . . . ?
O1A C1A N1A C9A -2.6 . . . . ?
C2A C1A N1A C9A 177.1 . . . . ?
C10A C9A N1A C4A 117.7 . . . . ?
C10A C9A N1A C1A -58.5 . . . . ?
O3A C5A N2A C8A 179.8 . . . . ?
C6A C5A N2A C8A -1.2 . . . . ?
O3A C5A N2A C12A 0.6 . . . . ?
C6A C5A N2A C12A 179.6 . . . . ?
O4A C8A N2A C5A -179.3 . . . . ?
C7A C8A N2A C5A -0.5 . . . . ?
O4A C8A N2A C12A -0.1 . . . . ?
C7A C8A N2A C12A 178.7 . . . . ?
C13A C12A N2A C5A -81.97(5) . . . . ?
C13A C12A N2A C8A 98.95(5) . . . . ?
C7A C6A S1A C2A -6.6 . . . . ?
C5A C6A S1A C2A 177.3 . . . . ?
C3A C2A S1A C6A 4.9 . . . . ?
C1A C2A S1A C6A -175.6 . . . . ?
C2A C3A S2A C7A -4.7 . . . . ?
C4A C3A S2A C7A -179.7 . . . . ?
C6A C7A S2A C3A 2.9 . . . . ?
C8A C7A S2A C3A -174.3 . . . . ?
C28A C15A C16A C21A 4.0 . . . . ?
Br1A C15A C16A C21A 179.9 . . . . ?
C28A C15A C16A C17A 178.9 . . . . ?
Br1A C15A C16A C17A -5.2 . . . . ?
C15A C16A C17A C18A -171.8 . . . . ?
C21A C16A C17A C18A 3.0 . . . . ?
C16A C17A C18A C19A 0.1 . . . . ?
C17A C18A C19A C20A -2.1 . . . . ?
C18A C19A C20A C21A 0.9 . . . . ?
C19A C20A C21A C22A 171.6 . . . . ?
C19A C20A C21A C16A 2.2 . . . . ?
C15A C16A C21A C22A 1.6 . . . . ?
C17A C16A C21A C22A -173.9 . . . . ?
C15A C16A C21A C20A 171.5 . . . . ?
C17A C16A C21A C20A -3.9 . . . . ?
C20A C21A C22A C23A -178.8 . . . . ?
C16A C21A C22A C23A -9.6 . . . . ?
C21A C22A C23A C28A 11.1 . . . . ?
C21A C22A C23A C24A -178.8 . . . . ?
C28A C23A C24A C25A 1 . . . . ?
C22A C23A C24A C25A -169 . . . . ?
C23A C24A C25A C26A -4 . . . . ?
C24A C25A C26A C27A 1 . . . . ?
C25A C26A C27A C28A 6.8 . . . . ?
C22A C23A C28A C27A 175.2 . . . . ?
C24A C23A C28A C27A 4.7 . . . . ?
C22A C23A C28A C15A -4.8 . . . . ?
C24A C23A C28A C15A -175.3 . . . . ?
C26A C27A C28A C23A -7.4 . . . . ?
C26A C27A C28A C15A 172.6 . . . . ?
C16A C15A C28A C23A -2.5 . . . . ?
Br1A C15A C28A C23A -178.1 . . . . ?
C16A C15A C28A C27A 177.5 . . . . ?
Br1A C15A C28A C27A 1.8 . . . . ?
O1B C1B C2B C3B -174.6(8) . . . . ?
N1C C1B C2B C3B 5.3(8) . . . . ?
O1B C1B C2B C22B -56.6(10) . . . . ?
N1C C1B C2B C22B 123.3(6) . . . . ?
O1B C1B C2B S1B 60.1(9) . . . . ?
N1C C1B C2B S1B -120.0(6) . . . . ?
C1B C2B C3B C4B -5.3(7) . . . . ?
C22B C2B C3B C4B -122.3(6) . . . . ?
S1B C2B C3B C4B 108.8(6) . . . . ?
C1B C2B C3B C15B 113.0(6) . . . . ?
C22B C2B C3B C15B -4.0(8) . . . . ?
S1B C2B C3B C15B -133.0(5) . . . . ?
C1B C2B C3B S2B -122.3(6) . . . . ?
C22B C2B C3B S2B 120.7(6) . . . . ?
S1B C2B C3B S2B -8.3(8) . . . . ?
C2B C3B C4B O2B -175.6(8) . . . . ?
C15B C3B C4B O2B 68.6(10) . . . . ?
S2B C3B C4B O2B -48.6(10) . . . . ?
C2B C3B C4B N1C 3.5(8) . . . . ?
C15B C3B C4B N1C -112.3(7) . . . . ?
S2B C3B C4B N1C 130.5(5) . . . . ?
O3B C5B C6B C7B -178.5(8) . . . . ?
N2B C5B C6B C7B 0.9(9) . . . . ?
O3B C5B C6B S1B 1.9(12) . . . . ?
N2B C5B C6B S1B -178.8(5) . . . . ?
C5B C6B C7B C8B -1.4(8) . . . . ?
S1B C6B C7B C8B 178.3(5) . . . . ?
C5B C6B C7B S2B 178.8(6) . . . . ?
S1B C6B C7B S2B -1.5(11) . . . . ?
C6B C7B C8B O4B -178.0(8) . . . . ?
S2B C7B C8B O4B 1.8(12) . . . . ?
C6B C7B C8B N2B 1.4(8) . . . . ?
S2B C7B C8B N2B -178.8(5) . . . . ?
N1C C9C C10C C11C 124.8(10) . . . . ?
N2B C12B C13B C14B 130.3(10) . . . . ?
C4B C3B C15B C16B 58.2(7) . . . . ?
C2B C3B C15B C16B -55.7(7) . . . . ?
S2B C3B C15B C16B 173.1(5) . . . . ?
C4B C3B C15B C28B 174.6(6) . . . . ?
C2B C3B C15B C28B 60.7(7) . . . . ?
S2B C3B C15B C28B -70.5(6) . . . . ?
C4B C3B C15B Br1B -64.0(7) . . . . ?
C2B C3B C15B Br1B -177.9(5) . . . . ?
S2B C3B C15B Br1B 50.9(6) . . . . ?
C28B C15B C16B C17B 129.1(8) . . . . ?
C3B C15B C16B C17B -117.5(8) . . . . ?
Br1B C15B C16B C17B 4.3(10) . . . . ?
C28B C15B C16B C21B -51.9(8) . . . . ?
C3B C15B C16B C21B 61.5(7) . . . . ?
Br1B C15B C16B C21B -176.7(5) . . . . ?
C21B C16B C17B C18B -1.0(11) . . . . ?
C15B C16B C17B C18B 178.0(7) . . . . ?
C16B C17B C18B C19B 1.7(12) . . . . ?
C17B C18B C19B C20B -2.0(13) . . . . ?
C18B C19B C20B C21B 1.5(12) . . . . ?
C19B C20B C21B C16B -0.7(12) . . . . ?
C19B C20B C21B C22B -176.6(7) . . . . ?
C17B C16B C21B C20B 0.5(11) . . . . ?
C15B C16B C21B C20B -178.6(7) . . . . ?
C17B C16B C21B C22B 176.9(7) . . . . ?
C15B C16B C21B C22B -2.2(9) . . . . ?
C20B C21B C22B C23B -129.2(8) . . . . ?
C16B C21B C22B C23B 54.7(8) . . . . ?
C20B C21B C22B C2B 116.4(8) . . . . ?
C16B C21B C22B C2B -59.8(8) . . . . ?
C1B C2B C22B C23B -170.6(6) . . . . ?
C3B C2B C22B C23B -55.8(7) . . . . ?
S1B C2B C22B C23B 77.9(6) . . . . ?
C1B C2B C22B C21B -54.5(7) . . . . ?
C3B C2B C22B C21B 60.4(7) . . . . ?
S1B C2B C22B C21B -166.0(4) . . . . ?
C21B C22B C23B C24B 130.9(8) . . . . ?
C2B C22B C23B C24B -115.4(8) . . . . ?
C21B C22B C23B C28B -51.8(8) . . . . ?
C2B C22B C23B C28B 62.0(8) . . . . ?
C28B C23B C24B C25B -1.1(12) . . . . ?
C22B C23B C24B C25B 176.0(7) . . . . ?
C23B C24B C25B C26B 3.1(12) . . . . ?
C24B C25B C26B C27B -3.1(12) . . . . ?
C25B C26B C27B C28B 1.2(12) . . . . ?
C26B C27B C28B C23B 0.8(11) . . . . ?
C26B C27B C28B C15B -175.0(7) . . . . ?
C24B C23B C28B C27B -0.8(11) . . . . ?
C22B C23B C28B C27B -178.3(7) . . . . ?
C24B C23B C28B C15B 175.7(7) . . . . ?
C22B C23B C28B C15B -1.9(9) . . . . ?
C16B C15B C28B C27B -129.4(8) . . . . ?
C3B C15B C28B C27B 116.1(8) . . . . ?
Br1B C15B C28B C27B -4.7(10) . . . . ?
C16B C15B C28B C23B 54.6(8) . . . . ?
C3B C15B C28B C23B -59.8(7) . . . . ?
Br1B C15B C28B C23B 179.3(5) . . . . ?
O1B C1B N1C C4B 176.6(7) . . . . ?
C2B C1B N1C C4B -3.4(9) . . . . ?
O1B C1B N1C C9C -2.6(12) . . . . ?
C2B C1B N1C C9C 177.5(7) . . . . ?
O2B C4B N1C C1B 178.9(8) . . . . ?
C3B C4B N1C C1B -0.2(9) . . . . ?
O2B C4B N1C C9C -2.0(13) . . . . ?
C3B C4B N1C C9C 178.9(7) . . . . ?
C10C C9C N1C C1B 78.8(10) . . . . ?
C10C C9C N1C C4B -100.3(9) . . . . ?
O3B C5B N2B C8B 179.4(8) . . . . ?
C6B C5B N2B C8B 0.1(8) . . . . ?
O3B C5B N2B C12B 0.6(12) . . . . ?
C6B C5B N2B C12B -178.8(7) . . . . ?
O4B C8B N2B C5B 178.5(8) . . . . ?
C7B C8B N2B C5B -0.8(8) . . . . ?
O4B C8B N2B C12B -2.6(12) . . . . ?
C7B C8B N2B C12B 178.0(7) . . . . ?
C13B C12B N2B C5B -79.5(10) . . . . ?
C13B C12B N2B C8B 101.8(9) . . . . ?
C7B C6B S1B C2B -40.2(7) . . . . ?
C5B C6B S1B C2B 139.4(7) . . . . ?
C1B C2B S1B C6B 157.4(5) . . . . ?
C3B C2B S1B C6B 41.9(6) . . . . ?
C22B C2B S1B C6B -87.0(5) . . . . ?
C6B C7B S2B C3B 39.1(8) . . . . ?
C8B C7B S2B C3B -140.7(6) . . . . ?
C4B C3B S2B C7B -147.4(5) . . . . ?
C2B C3B S2B C7B -30.5(6) . . . . ?
C15B C3B S2B C7B 93.7(5) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.100


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
####################################################################### 
# 
# 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_recryst_DCM_solvate
_database_code_depnum_ccdc_archive 'CCDC 1409372'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         'C28 H20 Br N2 O4 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H22 Br Cl2 N2 O4 S2'
_chemical_formula_weight         677.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   8.2573(9)
_cell_length_b                   12.5878(13)
_cell_length_c                   14.5411(16)
_cell_angle_alpha                110.120(6)
_cell_angle_beta                 90.583(7)
_cell_angle_gamma                99.971(6)
_cell_volume                     1393.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2548
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      20.13

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    1.856
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_process_details   
'Face indexed absorption corrections carried out with XPREP'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            21563
_diffrn_reflns_av_unetI/netI     0.1543
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5449
_reflns_number_gt                2673
_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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         5449
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.1111
_refine_ls_wR_factor_ref         0.3543
_refine_ls_wR_factor_gt          0.3219
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.4455(14) 0.4582(9) 0.3019(8) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.3309(13) 0.5430(9) 0.3417(7) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.3774(12) 0.6383(8) 0.2938(7) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.5202(13) 0.5982(9) 0.2313(8) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.2286(14) 0.7677(9) 0.6029(8) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.3206(13) 0.7204(9) 0.5159(8) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.3541(12) 0.7988(8) 0.4736(8) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.2857(14) 0.9011(9) 0.5293(8) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.6717(14) 0.4340(9) 0.1904(8) 0.038(3) Uani 1 1 d . . . . .
H9A H 0.7279 0.4075 0.2358 0.045 Uiso 1 1 calc R U . . .
H9B H 0.7538 0.4865 0.1705 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5970(17) 0.3305(13) 0.0999(10) 0.059(4) Uani 1 1 d . . . . .
H10 H 0.5259 0.3419 0.0547 0.071 Uiso 1 1 calc R U . . .
C11 C 0.627(2) 0.2269(13) 0.0820(12) 0.071(5) Uani 1 1 d . . . . .
H11A H 0.6980 0.2132 0.1261 0.085 Uiso 1 1 calc R U . . .
H11B H 0.5782 0.1661 0.0252 0.085 Uiso 1 1 calc R U . . .
C12 C 0.1314(16) 0.9534(10) 0.6825(9) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.0503 0.9068 0.7087 0.054 Uiso 1 1 calc R U . . .
H12B H 0.0710 0.9945 0.6517 0.054 Uiso 1 1 calc R U . . .
C13 C 0.243(2) 1.0397(13) 0.7658(11) 0.074(5) Uani 1 1 d . . . . .
H13 H 0.3160 1.0974 0.7520 0.088 Uiso 1 1 calc R U . . .
C14 C 0.248(3) 1.042(2) 0.8555(14) 0.125(9) Uani 1 1 d . . . . .
H14A H 0.1768 0.9858 0.8725 0.150 Uiso 1 1 calc R U . . .
H14B H 0.3223 1.0998 0.9036 0.150 Uiso 1 1 calc R U . . .
C15 C 0.2208(13) 0.6315(9) 0.2247(8) 0.033(3) Uani 1 1 d . . . . .
H15 H 0.2420 0.6874 0.1902 0.039 Uiso 1 1 calc R U . A 2
C16 C 0.1741(12) 0.5077(9) 0.1538(8) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.1772(16) 0.4671(12) 0.0522(9) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.2080 0.5198 0.0199 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1366(16) 0.3524(13) -0.0015(9) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.1379 0.3261 -0.0703 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0929(17) 0.2742(13) 0.0474(10) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.0632 0.1949 0.0112 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0934(15) 0.3129(10) 0.1479(9) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.0640 0.2607 0.1808 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1370(13) 0.4282(9) 0.1997(8) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.1484(12) 0.4820(9) 0.3112(8) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.1142 0.4237 0.3422 0.036 Uiso 1 1 calc R U . B 1
C23 C 0.0499(12) 0.5754(9) 0.3411(8) 0.032(3) Uani 1 1 d . . . . .
C24 C -0.0642(13) 0.5897(10) 0.4117(8) 0.038(3) Uani 1 1 d . . . . .
H24 H -0.0891 0.5345 0.4422 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1435(15) 0.6851(11) 0.4386(11) 0.054(4) Uani 1 1 d . . . . .
H25 H -0.2221 0.6945 0.4857 0.064 Uiso 1 1 calc R U . . .
C26 C -0.1006(15) 0.7654(11) 0.3922(11) 0.053(4) Uani 1 1 d . . . . .
H26 H -0.1504 0.8306 0.4098 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0115(15) 0.7529(11) 0.3221(11) 0.051(4) Uani 1 1 d . . . . .
H27 H 0.0377 0.8085 0.2922 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0862(12) 0.6561(9) 0.2956(8) 0.029(2) Uani 1 1 d . . . . .
Br1 Br 0.26644(18) 0.73888(13) 0.15746(11) 0.0494(6) Uani 0.908(4) 1 d . . P C
1
Br1A Br 0.1261(18) 0.3545(12) 0.3512(11) 0.051(5) Uani 0.092(4) 1 d . . P C 2
N1 N 0.5459(11) 0.4954(8) 0.2403(7) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.2146(12) 0.8765(8) 0.6073(7) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.4466(11) 0.3728(7) 0.3201(6) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.5993(11) 0.6458(7) 0.1832(6) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.1713(12) 0.7204(7) 0.6614(6) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.2859(11) 0.9896(7) 0.5141(6) 0.046(2) Uani 1 1 d . . . . .
S1 S 0.4616(3) 0.7867(2) 0.3707(2) 0.0338(7) Uani 1 1 d . . . . .
S2 S 0.3743(3) 0.5866(2) 0.47619(19) 0.0307(7) Uani 1 1 d . . . . .
C29 C 0.627(2) 0.9011(14) 0.7777(11) 0.073(4) Uani 1 1 d . . . . .
H29A H 0.6257 0.8191 0.7638 0.087 Uiso 1 1 calc R U . . .
H29B H 0.5163 0.9157 0.7955 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6711(5) 0.9334(4) 0.6720(3) 0.0768(12) Uani 1 1 d . . . . .
Cl2 Cl 0.7695(7) 0.9826(4) 0.8770(3) 0.0937(15) 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 1.194(12) . ?
C1 N1 1.371(15) . ?
C1 C2 1.518(15) . ?
C2 C22 1.552(14) . ?
C2 C3 1.579(14) . ?
C2 S2 1.853(10) . ?
C3 C4 1.545(15) . ?
C3 C15 1.602(14) . ?
C3 S1 1.823(10) . ?
C4 O2 1.198(13) . ?
C4 N1 1.396(14) . ?
C5 O3 1.249(13) . ?
C5 N2 1.374(14) . ?
C5 C6 1.480(15) . ?
C6 C7 1.325(15) . ?
C6 S2 1.722(10) . ?
C7 C8 1.475(15) . ?
C7 S1 1.723(11) . ?
C8 O4 1.208(13) . ?
C8 N2 1.385(15) . ?
C9 N1 1.452(14) . ?
C9 C10 1.528(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.31(2) . ?
C10 H10 0.9400 . ?
C11 H11A 0.9400 . ?
C11 H11B 0.9400 . ?
C12 N2 1.457(15) . ?
C12 C13 1.490(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.29(3) . ?
C13 H13 0.9400 . ?
C14 H14A 0.9400 . ?
C14 H14B 0.9400 . ?
C15 C28 1.522(15) . ?
C15 C16 1.523(15) . ?
C15 Br1 1.915(11) . ?
C15 H15 0.9900 . ?
C16 C21 1.378(15) . ?
C16 C17 1.389(16) . ?
C17 C18 1.363(18) . ?
C17 H17 0.9400 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.372(18) . ?
C19 H19 0.9400 . ?
C20 C21 1.365(15) . ?
C20 H20 0.9400 . ?
C21 C22 1.521(14) . ?
C22 C23 1.489(15) . ?
C22 Br1A 1.868(18) . ?
C22 H22 0.9900 . ?
C23 C28 1.386(15) . ?
C23 C24 1.388(16) . ?
C24 C25 1.407(17) . ?
C24 H24 0.9400 . ?
C25 C26 1.40(2) . ?
C25 H25 0.9400 . ?
C26 C27 1.371(19) . ?
C26 H26 0.9400 . ?
C27 C28 1.399(16) . ?
C27 H27 0.9400 . ?
C29 Cl1 1.746(16) . ?
C29 Cl2 1.748(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?

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 125.7(11) . . ?
O1 C1 C2 125.8(11) . . ?
N1 C1 C2 108.4(9) . . ?
C1 C2 C22 110.5(8) . . ?
C1 C2 C3 105.7(9) . . ?
C22 C2 C3 109.9(8) . . ?
C1 C2 S2 102.1(6) . . ?
C22 C2 S2 110.5(7) . . ?
C3 C2 S2 117.6(7) . . ?
C4 C3 C2 102.7(8) . . ?
C4 C3 C15 110.4(8) . . ?
C2 C3 C15 107.6(8) . . ?
C4 C3 S1 104.1(6) . . ?
C2 C3 S1 120.2(7) . . ?
C15 C3 S1 111.2(7) . . ?
O2 C4 N1 124.3(11) . . ?
O2 C4 C3 127.2(10) . . ?
N1 C4 C3 108.5(9) . . ?
O3 C5 N2 125.3(10) . . ?
O3 C5 C6 128.4(10) . . ?
N2 C5 C6 106.2(9) . . ?
C7 C6 C5 108.2(9) . . ?
C7 C6 S2 125.8(9) . . ?
C5 C6 S2 125.9(8) . . ?
C6 C7 C8 109.2(10) . . ?
C6 C7 S1 126.5(8) . . ?
C8 C7 S1 124.3(8) . . ?
O4 C8 N2 124.3(10) . . ?
O4 C8 C7 130.2(11) . . ?
N2 C8 C7 105.5(9) . . ?
N1 C9 C10 111.3(10) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 123.3(14) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
N2 C12 C13 114.6(11) . . ?
N2 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 125.6(19) . . ?
C14 C13 H13 117.2 . . ?
C12 C13 H13 117.2 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C28 C15 C16 108.6(9) . . ?
C28 C15 C3 103.4(8) . . ?
C16 C15 C3 107.3(8) . . ?
C28 C15 Br1 113.4(7) . . ?
C16 C15 Br1 112.1(7) . . ?
C3 C15 Br1 111.4(7) . . ?
C28 C15 H15 112.3 . . ?
C16 C15 H15 112.3 . . ?
C3 C15 H15 112.3 . . ?
C21 C16 C17 118.1(11) . . ?
C21 C16 C15 113.7(9) . . ?
C17 C16 C15 128.0(11) . . ?
C18 C17 C16 121.3(13) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.0(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 120.2(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.4(12) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 121.9(10) . . ?
C20 C21 C22 124.7(10) . . ?
C16 C21 C22 113.4(9) . . ?
C23 C22 C21 109.5(8) . . ?
C23 C22 C2 105.7(8) . . ?
C21 C22 C2 105.6(9) . . ?
C23 C22 Br1A 126.7(9) . . ?
C21 C22 Br1A 103.2(8) . . ?
C2 C22 Br1A 104.5(8) . . ?
C23 C22 H22 111.9 . . ?
C21 C22 H22 111.9 . . ?
C2 C22 H22 111.9 . . ?
C28 C23 C24 119.6(10) . . ?
C28 C23 C22 114.4(10) . . ?
C24 C23 C22 125.9(10) . . ?
C23 C24 C25 121.2(11) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 117.2(13) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C27 C26 C25 122.6(11) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 119.0(12) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.4(11) . . ?
C23 C28 C15 112.9(9) . . ?
C27 C28 C15 126.5(10) . . ?
C1 N1 C4 114.7(9) . . ?
C1 N1 C9 122.5(10) . . ?
C4 N1 C9 122.8(10) . . ?
C5 N2 C8 110.8(9) . . ?
C5 N2 C12 124.1(10) . . ?
C8 N2 C12 125.0(10) . . ?
C7 S1 C3 100.8(5) . . ?
C6 S2 C2 100.8(5) . . ?
Cl1 C29 Cl2 112.4(9) . . ?
Cl1 C29 H29A 109.1 . . ?
Cl2 C29 H29A 109.1 . . ?
Cl1 C29 H29B 109.1 . . ?
Cl2 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?

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
O1 C1 C2 C22 -60.0(14) . . . . ?
N1 C1 C2 C22 119.1(9) . . . . ?
O1 C1 C2 C3 -178.9(10) . . . . ?
N1 C1 C2 C3 0.2(11) . . . . ?
O1 C1 C2 S2 57.5(12) . . . . ?
N1 C1 C2 S2 -123.4(8) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C22 C2 C3 C4 -120.3(9) . . . . ?
S2 C2 C3 C4 112.1(8) . . . . ?
C1 C2 C3 C15 115.5(8) . . . . ?
C22 C2 C3 C15 -3.7(11) . . . . ?
S2 C2 C3 C15 -131.3(7) . . . . ?
C1 C2 C3 S1 -115.9(8) . . . . ?
C22 C2 C3 S1 124.8(8) . . . . ?
S2 C2 C3 S1 -2.8(11) . . . . ?
C2 C3 C4 O2 -177.6(11) . . . . ?
C15 C3 C4 O2 67.9(14) . . . . ?
S1 C3 C4 O2 -51.6(13) . . . . ?
C2 C3 C4 N1 1.6(10) . . . . ?
C15 C3 C4 N1 -112.9(9) . . . . ?
S1 C3 C4 N1 127.7(7) . . . . ?
O3 C5 C6 C7 178.4(12) . . . . ?
N2 C5 C6 C7 -0.7(12) . . . . ?
O3 C5 C6 S2 -1.5(18) . . . . ?
N2 C5 C6 S2 179.5(8) . . . . ?
C5 C6 C7 C8 -0.4(12) . . . . ?
S2 C6 C7 C8 179.4(8) . . . . ?
C5 C6 C7 S1 179.0(8) . . . . ?
S2 C6 C7 S1 -1.2(15) . . . . ?
C6 C7 C8 O4 -178.1(12) . . . . ?
S1 C7 C8 O4 2.5(18) . . . . ?
C6 C7 C8 N2 1.4(12) . . . . ?
S1 C7 C8 N2 -178.1(8) . . . . ?
N1 C9 C10 C11 -130.1(14) . . . . ?
N2 C12 C13 C14 -112.3(19) . . . . ?
C4 C3 C15 C28 171.9(8) . . . . ?
C2 C3 C15 C28 60.6(10) . . . . ?
S1 C3 C15 C28 -73.0(9) . . . . ?
C4 C3 C15 C16 57.2(10) . . . . ?
C2 C3 C15 C16 -54.2(10) . . . . ?
S1 C3 C15 C16 172.2(7) . . . . ?
C4 C3 C15 Br1 -65.9(9) . . . . ?
C2 C3 C15 Br1 -177.2(6) . . . . ?
S1 C3 C15 Br1 49.2(8) . . . . ?
C28 C15 C16 C21 -52.6(11) . . . . ?
C3 C15 C16 C21 58.7(11) . . . . ?
Br1 C15 C16 C21 -178.7(8) . . . . ?
C28 C15 C16 C17 132.8(12) . . . . ?
C3 C15 C16 C17 -116.0(12) . . . . ?
Br1 C15 C16 C17 6.6(14) . . . . ?
C21 C16 C17 C18 3.3(17) . . . . ?
C15 C16 C17 C18 177.8(11) . . . . ?
C16 C17 C18 C19 -0.8(19) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -0.1(19) . . . . ?
C19 C20 C21 C16 2.8(17) . . . . ?
C19 C20 C21 C22 -177.8(11) . . . . ?
C17 C16 C21 C20 -4.4(16) . . . . ?
C15 C16 C21 C20 -179.6(10) . . . . ?
C17 C16 C21 C22 176.1(10) . . . . ?
C15 C16 C21 C22 0.9(13) . . . . ?
C20 C21 C22 C23 -127.9(11) . . . . ?
C16 C21 C22 C23 51.6(12) . . . . ?
C20 C21 C22 C2 118.7(11) . . . . ?
C16 C21 C22 C2 -61.8(11) . . . . ?
C20 C21 C22 Br1A 9.3(13) . . . . ?
C16 C21 C22 Br1A -171.2(9) . . . . ?
C1 C2 C22 C23 -172.0(9) . . . . ?
C3 C2 C22 C23 -55.7(10) . . . . ?
S2 C2 C22 C23 75.7(9) . . . . ?
C1 C2 C22 C21 -55.9(11) . . . . ?
C3 C2 C22 C21 60.3(10) . . . . ?
S2 C2 C22 C21 -168.2(7) . . . . ?
C1 C2 C22 Br1A 52.5(11) . . . . ?
C3 C2 C22 Br1A 168.8(8) . . . . ?
S2 C2 C22 Br1A -59.8(9) . . . . ?
C21 C22 C23 C28 -51.9(12) . . . . ?
C2 C22 C23 C28 61.4(11) . . . . ?
Br1A C22 C23 C28 -176.3(10) . . . . ?
C21 C22 C23 C24 131.4(11) . . . . ?
C2 C22 C23 C24 -115.3(11) . . . . ?
Br1A C22 C23 C24 7.0(16) . . . . ?
C28 C23 C24 C25 -0.4(16) . . . . ?
C22 C23 C24 C25 176.1(11) . . . . ?
C23 C24 C25 C26 -0.9(18) . . . . ?
C24 C25 C26 C27 1.1(19) . . . . ?
C25 C26 C27 C28 0.0(19) . . . . ?
C24 C23 C28 C27 1.5(15) . . . . ?
C22 C23 C28 C27 -175.4(10) . . . . ?
C24 C23 C28 C15 176.6(9) . . . . ?
C22 C23 C28 C15 -0.3(12) . . . . ?
C26 C27 C28 C23 -1.3(17) . . . . ?
C26 C27 C28 C15 -175.7(10) . . . . ?
C16 C15 C28 C23 52.4(11) . . . . ?
C3 C15 C28 C23 -61.4(11) . . . . ?
Br1 C15 C28 C23 177.7(7) . . . . ?
C16 C15 C28 C27 -132.9(11) . . . . ?
C3 C15 C28 C27 113.3(11) . . . . ?
Br1 C15 C28 C27 -7.6(14) . . . . ?
O1 C1 N1 C4 180.0(10) . . . . ?
C2 C1 N1 C4 0.9(12) . . . . ?
O1 C1 N1 C9 -1.6(16) . . . . ?
C2 C1 N1 C9 179.4(8) . . . . ?
O2 C4 N1 C1 177.6(10) . . . . ?
C3 C4 N1 C1 -1.7(12) . . . . ?
O2 C4 N1 C9 -0.8(17) . . . . ?
C3 C4 N1 C9 179.9(9) . . . . ?
C10 C9 N1 C1 79.6(14) . . . . ?
C10 C9 N1 C4 -102.1(12) . . . . ?
O3 C5 N2 C8 -177.5(11) . . . . ?
C6 C5 N2 C8 1.6(12) . . . . ?
O3 C5 N2 C12 0.7(19) . . . . ?
C6 C5 N2 C12 179.8(10) . . . . ?
O4 C8 N2 C5 177.7(11) . . . . ?
C7 C8 N2 C5 -1.8(12) . . . . ?
O4 C8 N2 C12 -0.5(18) . . . . ?
C7 C8 N2 C12 180.0(10) . . . . ?
C13 C12 N2 C5 97.1(15) . . . . ?
C13 C12 N2 C8 -84.9(16) . . . . ?
C6 C7 S1 C3 41.6(10) . . . . ?
C8 C7 S1 C3 -139.0(9) . . . . ?
C4 C3 S1 C7 -149.8(7) . . . . ?
C2 C3 S1 C7 -35.7(8) . . . . ?
C15 C3 S1 C7 91.2(7) . . . . ?
C7 C6 S2 C2 -41.3(11) . . . . ?
C5 C6 S2 C2 138.5(9) . . . . ?
C1 C2 S2 C6 154.6(7) . . . . ?
C22 C2 S2 C6 -87.9(8) . . . . ?
C3 C2 S2 C6 39.5(9) . . . . ?

_refine_diff_density_max         2.771
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.184


_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_recryst_non_solvated
_database_code_depnum_ccdc_archive 'CCDC 1409373'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         'C28 H19 Br N2 O4 S2'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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

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

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

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

_cell_length_a                   12.7053(8)
_cell_length_b                   23.1346(14)
_cell_length_c                   8.5162(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.246(4)
_cell_angle_gamma                90
_cell_volume                     2436.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3237
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    1.899
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   
'Face indexed absorption corrections carried out with XPREP'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            22108
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.647
_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             5878
_reflns_number_gt                3172
_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)+(0.0606P)²+3.9244P] 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         5878
_refine_ls_number_parameters     353
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.010
_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
C1 C 0.6923(5) 0.2016(3) 0.5726(8) 0.0455(15) Uani 1 1 d . . . . .
C2 C 0.7999(4) 0.1697(2) 0.6291(6) 0.0362(13) Uani 1 1 d . . . . .
C3 C 0.7801(4) 0.1260(2) 0.7561(6) 0.0313(12) Uani 1 1 d . . . . .
C4 C 0.6633(4) 0.1397(3) 0.7699(7) 0.0392(14) Uani 1 1 d . . . . .
C5 C 1.1113(5) 0.2109(2) 0.8599(7) 0.0434(14) Uani 1 1 d . . . . .
C6 C 0.9954(4) 0.1970(2) 0.8342(7) 0.0365(13) Uani 1 1 d . . . . .
C7 C 0.9804(4) 0.1603(2) 0.9429(6) 0.0290(11) Uani 1 1 d . . . . .
C8 C 1.0880(4) 0.1472(2) 1.0549(7) 0.0333(12) Uani 1 1 d . . . . .
C9 C 0.5094(5) 0.2027(3) 0.6393(9) 0.067(2) Uani 1 1 d D . . . .
H9A H 0.5051 0.2422 0.5996 0.080 Uiso 0.781(14) 1 calc R U P A 1
H9B H 0.4914 0.2030 0.7440 0.080 Uiso 0.781(14) 1 calc R U P A 1
H9C H 0.5072 0.2440 0.6190 0.080 Uiso 0.219(14) 1 calc R U P A 2
H9D H 0.4855 0.1959 0.7381 0.080 Uiso 0.219(14) 1 calc R U P A 2
C10 C 0.4293(13) 0.1664(6) 0.5261(19) 0.120(8) Uani 0.781(14) 1 d D . P A 1
H10 H 0.4564 0.1542 0.4390 0.144 Uiso 0.781(14) 1 calc R U P A 1
C11 C 0.3453(8) 0.1497(4) 0.5175(12) 0.079(4) Uani 0.781(14) 1 d D . P A 1
H11A H 0.3089 0.1588 0.5974 0.094 Uiso 0.781(14) 1 calc R U P A 1
H11B H 0.3120 0.1268 0.4305 0.094 Uiso 0.781(14) 1 calc R U P A 1
C10B C 0.436(2) 0.1723(9) 0.502(2) 0.016(7) Uiso 0.219(14) 1 d D . P A 2
H10B H 0.3880 0.1979 0.4391 0.019 Uiso 0.219(14) 1 calc R U P A 2
C11B C 0.4233(16) 0.1270(7) 0.455(2) 0.022(7) Uiso 0.219(14) 1 d D . P A 2
H11C H 0.4664 0.0971 0.5076 0.027 Uiso 0.219(14) 1 calc R U P A 2
H11D H 0.3696 0.1193 0.3632 0.027 Uiso 0.219(14) 1 calc R U P A 2
C12 C 1.2755(4) 0.1865(3) 1.0775(8) 0.0477(15) Uani 1 1 d . . . . .
H12A H 1.2805 0.1816 1.1921 0.057 Uiso 1 1 calc R U . . .
H12B H 1.2971 0.2259 1.0609 0.057 Uiso 1 1 calc R U . . .
C13 C 1.3518(5) 0.1467(3) 1.0280(8) 0.0599(19) Uani 1 1 d . . . . .
H13 H 1.4248 0.1525 1.0739 0.072 Uiso 1 1 calc R U . . .
C14 C 1.3281(6) 0.1046(4) 0.9277(10) 0.086(3) Uani 1 1 d . . . . .
H14A H 1.2563 0.0970 0.8784 0.104 Uiso 1 1 calc R U . . .
H14B H 1.3828 0.0818 0.9044 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7912(4) 0.0628(2) 0.6902(6) 0.0340(12) Uani 1 1 d . . . . .
H15 H 0.7770 0.0333 0.7652 0.041 Uiso 0.138(2) 1 calc R U P B 2
C16 C 0.7150(4) 0.0568(2) 0.5235(6) 0.0357(13) Uani 1 1 d . . . . .
C17 C 0.6351(4) 0.0161(3) 0.4753(8) 0.0513(17) Uani 1 1 d . . . . .
H17 H 0.6199 -0.0111 0.5475 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5769(5) 0.0169(3) 0.3133(8) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.5229 -0.0104 0.2779 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5989(5) 0.0579(4) 0.2047(8) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.5601 0.0580 0.0979 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6776(5) 0.0975(3) 0.2575(7) 0.0551(18) Uani 1 1 d . . . . .
H20 H 0.6920 0.1253 0.1863 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7368(4) 0.0974(3) 0.4151(6) 0.0397(14) Uani 1 1 d . . . . .
C22 C 0.8299(4) 0.1345(2) 0.4925(6) 0.0439(14) Uani 1 1 d D . . . .
H22 H 0.8453 0.1613 0.4116 0.053 Uiso 0.862(2) 1 calc R U P B 1
C23 C 0.9268(4) 0.1003(2) 0.5574(6) 0.0357(13) Uani 1 1 d . . . . .
C24 C 1.0268(5) 0.1023(3) 0.5209(7) 0.0499(16) Uani 1 1 d . . . . .
H24 H 1.0405 0.1293 0.4471 0.060 Uiso 1 1 calc R U . . .
C25 C 1.1075(5) 0.0637(3) 0.5951(8) 0.0545(18) Uani 1 1 d . . . . .
H25 H 1.1747 0.0646 0.5690 0.065 Uiso 1 1 calc R U . . .
C26 C 1.0883(5) 0.0247(3) 0.7060(8) 0.0503(17) Uani 1 1 d . . . . .
H26 H 1.1428 -0.0005 0.7560 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9872(4) 0.0224(2) 0.7444(7) 0.0399(14) Uani 1 1 d . . . . .
H27 H 0.9743 -0.0039 0.8205 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9069(4) 0.0595(2) 0.6685(6) 0.0309(12) Uani 1 1 d . . . . .
Br1 Br 0.75797(5) 0.00561(3) 0.83538(8) 0.0390(2) Uani 0.862(2) 1 d . . P B 1
Br1A Br 0.8393(6) 0.1872(3) 0.3309(6) 0.082(2) Uani 0.138(2) 1 d D . P B 2
N3 N 0.6211(4) 0.1812(2) 0.6574(6) 0.0479(13) Uani 1 1 d . . . . .
N4 N 1.1628(3) 0.1787(2) 0.9914(5) 0.0353(11) Uani 1 1 d . . . . .
O1 O 0.6719(4) 0.2382(2) 0.4676(6) 0.0706(14) Uani 1 1 d . . . . .
O2 O 0.6154(3) 0.1167(2) 0.8587(5) 0.0541(12) Uani 1 1 d . . . . .
O3 O 1.1550(3) 0.2445(2) 0.7849(6) 0.0669(14) Uani 1 1 d . . . . .
O4 O 1.1070(3) 0.11840(17) 1.1739(5) 0.0418(9) Uani 1 1 d . . . . .
S4 S 0.85963(10) 0.13096(6) 0.96761(16) 0.0330(3) Uani 1 1 d . . . . .
S5 S 0.89550(13) 0.23075(6) 0.6890(2) 0.0497(4) 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 1.216(7) . ?
C1 N3 1.365(8) . ?
C1 C2 1.530(8) . ?
C2 C3 1.543(7) . ?
C2 C22 1.539(8) . ?
C2 S5 1.857(5) . ?
C3 C4 1.548(7) . ?
C3 C15 1.584(7) . ?
C3 S4 1.856(5) . ?
C4 O2 1.199(6) . ?
C4 N3 1.376(7) . ?
C5 O3 1.217(6) . ?
C5 N4 1.380(7) . ?
C5 C6 1.473(7) . ?
C6 C7 1.302(7) . ?
C6 S5 1.741(5) . ?
C7 C8 1.507(7) . ?
C7 S4 1.734(5) . ?
C8 O4 1.190(6) . ?
C8 N4 1.401(7) . ?
C9 N3 1.478(7) . ?
C9 C10B 1.490(11) . ?
C9 C10 1.491(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 C11 1.122(16) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C10B C11B 1.122(16) . ?
C10B H10B 0.9300 . ?
C11B H11C 0.9300 . ?
C11B H11D 0.9300 . ?
C12 N4 1.463(6) . ?
C12 C13 1.467(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.284(9) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C28 1.526(7) . ?
C15 C16 1.530(7) . ?
C15 Br1 1.923(5) . ?
C15 H15 0.9800 . ?
C16 C17 1.377(7) . ?
C16 C21 1.389(8) . ?
C17 C18 1.408(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.487(8) . ?
C22 C23 1.461(7) . ?
C22 Br1A 1.863(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.375(7) . ?
C23 C28 1.400(7) . ?
C24 C25 1.397(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(7) . ?
C27 H27 0.9300 . ?
Br1A S5 2.443(5) 4_565 ?
S5 Br1A 2.443(5) 4_566 ?

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 N3 125.0(6) . . ?
O1 C1 C2 126.3(6) . . ?
N3 C1 C2 108.7(5) . . ?
C1 C2 C3 105.0(4) . . ?
C1 C2 C22 112.1(4) . . ?
C3 C2 C22 106.9(4) . . ?
C1 C2 S5 101.6(4) . . ?
C3 C2 S5 120.5(4) . . ?
C22 C2 S5 110.5(4) . . ?
C2 C3 C4 103.4(4) . . ?
C2 C3 C15 108.3(4) . . ?
C4 C3 C15 112.3(4) . . ?
C2 C3 S4 120.0(3) . . ?
C4 C3 S4 103.5(3) . . ?
C15 C3 S4 109.1(3) . . ?
O2 C4 N3 125.2(5) . . ?
O2 C4 C3 126.3(5) . . ?
N3 C4 C3 108.5(5) . . ?
O3 C5 N4 125.6(5) . . ?
O3 C5 C6 128.4(6) . . ?
N4 C5 C6 106.0(5) . . ?
C7 C6 C5 109.9(5) . . ?
C7 C6 S5 126.6(4) . . ?
C5 C6 S5 123.3(4) . . ?
C6 C7 C8 108.8(5) . . ?
C6 C7 S4 128.2(4) . . ?
C8 C7 S4 122.9(4) . . ?
O4 C8 N4 126.6(5) . . ?
O4 C8 C7 129.0(5) . . ?
N4 C8 C7 104.4(5) . . ?
N3 C9 C10B 109.6(12) . . ?
N3 C9 C10 112.0(9) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C9 H9C 109.8 . . ?
C10B C9 H9C 109.8 . . ?
N3 C9 H9D 109.8 . . ?
C10B C9 H9D 109.8 . . ?
H9C C9 H9D 108.2 . . ?
C11 C10 C9 137.3(19) . . ?
C11 C10 H10 111.4 . . ?
C9 C10 H10 111.4 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
C11B C10B C9 137(2) . . ?
C11B C10B H10B 111.3 . . ?
C9 C10B H10B 111.3 . . ?
C10B C11B H11C 120.0 . . ?
C10B C11B H11D 120.0 . . ?
H11C C11B H11D 120.0 . . ?
N4 C12 C13 114.4(5) . . ?
N4 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 126.7(6) . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C28 C15 C16 107.8(4) . . ?
C28 C15 C3 104.9(4) . . ?
C16 C15 C3 108.9(4) . . ?
C28 C15 Br1 113.7(4) . . ?
C16 C15 Br1 110.4(4) . . ?
C3 C15 Br1 110.9(3) . . ?
C28 C15 H15 111.7 . . ?
C16 C15 H15 111.7 . . ?
C3 C15 H15 111.7 . . ?
C17 C16 C21 120.7(5) . . ?
C17 C16 C15 127.3(5) . . ?
C21 C16 C15 112.0(5) . . ?
C16 C17 C18 117.9(6) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 120.0(6) . . ?
C20 C21 C22 129.1(6) . . ?
C16 C21 C22 110.8(4) . . ?
C23 C22 C21 111.9(5) . . ?
C23 C22 C2 109.5(4) . . ?
C21 C22 C2 109.3(4) . . ?
C23 C22 Br1A 116.2(4) . . ?
C21 C22 Br1A 103.3(4) . . ?
C2 C22 Br1A 106.3(4) . . ?
C23 C22 H22 108.7 . . ?
C21 C22 H22 108.7 . . ?
C2 C22 H22 108.7 . . ?
C24 C23 C28 119.6(5) . . ?
C24 C23 C22 129.7(5) . . ?
C28 C23 C22 110.7(4) . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 C15 127.3(5) . . ?
C23 C28 C15 112.1(4) . . ?
C22 Br1A S5 161.7(4) . 4_565 ?
C1 N3 C4 114.2(5) . . ?
C1 N3 C9 124.5(5) . . ?
C4 N3 C9 121.3(5) . . ?
C5 N4 C8 110.9(4) . . ?
C5 N4 C12 124.6(5) . . ?
C8 N4 C12 123.0(5) . . ?
C7 S4 C3 101.9(2) . . ?
C6 S5 C2 100.3(2) . . ?
C6 S5 Br1A 104.2(2) . 4_566 ?
C2 S5 Br1A 118.7(2) . 4_566 ?

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 -176.8(6) . . . . ?
N3 C1 C2 C3 1.8(6) . . . . ?
O1 C1 C2 C22 -61.1(8) . . . . ?
N3 C1 C2 C22 117.6(5) . . . . ?
O1 C1 C2 S5 56.9(7) . . . . ?
N3 C1 C2 S5 -124.4(4) . . . . ?
C1 C2 C3 C4 -3.7(5) . . . . ?
C22 C2 C3 C4 -122.9(4) . . . . ?
S5 C2 C3 C4 109.8(4) . . . . ?
C1 C2 C3 C15 115.7(4) . . . . ?
C22 C2 C3 C15 -3.5(5) . . . . ?
S5 C2 C3 C15 -130.8(4) . . . . ?
C1 C2 C3 S4 -118.1(4) . . . . ?
C22 C2 C3 S4 122.6(4) . . . . ?
S5 C2 C3 S4 -4.6(6) . . . . ?
C2 C3 C4 O2 -178.1(6) . . . . ?
C15 C3 C4 O2 65.3(7) . . . . ?
S4 C3 C4 O2 -52.2(6) . . . . ?
C2 C3 C4 N3 4.5(5) . . . . ?
C15 C3 C4 N3 -112.1(5) . . . . ?
S4 C3 C4 N3 130.4(4) . . . . ?
O3 C5 C6 C7 -178.1(6) . . . . ?
N4 C5 C6 C7 0.7(6) . . . . ?
O3 C5 C6 S5 -3.1(9) . . . . ?
N4 C5 C6 S5 175.7(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
S5 C6 C7 C8 -173.7(4) . . . . ?
C5 C6 C7 S4 179.1(4) . . . . ?
S5 C6 C7 S4 4.3(8) . . . . ?
C6 C7 C8 O4 175.3(5) . . . . ?
S4 C7 C8 O4 -2.9(8) . . . . ?
C6 C7 C8 N4 -2.4(6) . . . . ?
S4 C7 C8 N4 179.4(3) . . . . ?
N3 C9 C10 C11 141.6(18) . . . . ?
N3 C9 C10B C11B 43(4) . . . . ?
N4 C12 C13 C14 -5.0(11) . . . . ?
C2 C3 C15 C28 60.7(5) . . . . ?
C4 C3 C15 C28 174.3(4) . . . . ?
S4 C3 C15 C28 -71.5(4) . . . . ?
C2 C3 C15 C16 -54.4(5) . . . . ?
C4 C3 C15 C16 59.2(6) . . . . ?
S4 C3 C15 C16 173.3(3) . . . . ?
C2 C3 C15 Br1 -176.1(3) . . . . ?
C4 C3 C15 Br1 -62.5(5) . . . . ?
S4 C3 C15 Br1 51.6(4) . . . . ?
C28 C15 C16 C17 122.7(6) . . . . ?
C3 C15 C16 C17 -124.0(6) . . . . ?
Br1 C15 C16 C17 -2.0(7) . . . . ?
C28 C15 C16 C21 -55.1(6) . . . . ?
C3 C15 C16 C21 58.2(5) . . . . ?
Br1 C15 C16 C21 -179.8(4) . . . . ?
C21 C16 C17 C18 0.2(8) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C16 -1.0(9) . . . . ?
C19 C20 C21 C22 175.8(6) . . . . ?
C17 C16 C21 C20 0.5(8) . . . . ?
C15 C16 C21 C20 178.4(5) . . . . ?
C17 C16 C21 C22 -176.9(5) . . . . ?
C15 C16 C21 C22 1.1(6) . . . . ?
C20 C21 C22 C23 -119.8(6) . . . . ?
C16 C21 C22 C23 57.2(6) . . . . ?
C20 C21 C22 C2 118.7(6) . . . . ?
C16 C21 C22 C2 -64.3(6) . . . . ?
C20 C21 C22 Br1A 5.9(7) . . . . ?
C16 C21 C22 Br1A -177.1(4) . . . . ?
C1 C2 C22 C23 -174.1(5) . . . . ?
C3 C2 C22 C23 -59.5(5) . . . . ?
S5 C2 C22 C23 73.4(5) . . . . ?
C1 C2 C22 C21 -51.2(6) . . . . ?
C3 C2 C22 C21 63.4(5) . . . . ?
S5 C2 C22 C21 -163.7(4) . . . . ?
C1 C2 C22 Br1A 59.6(6) . . . . ?
C3 C2 C22 Br1A 174.2(4) . . . . ?
S5 C2 C22 Br1A -52.9(5) . . . . ?
C21 C22 C23 C24 120.6(6) . . . . ?
C2 C22 C23 C24 -118.0(6) . . . . ?
Br1A C22 C23 C24 2.4(8) . . . . ?
C21 C22 C23 C28 -57.3(6) . . . . ?
C2 C22 C23 C28 64.0(6) . . . . ?
Br1A C22 C23 C28 -175.6(4) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C25 -177.8(6) . . . . ?
C23 C24 C25 C26 -1.2(9) . . . . ?
C24 C25 C26 C27 0.9(9) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C26 C27 C28 C23 -1.9(8) . . . . ?
C26 C27 C28 C15 178.4(5) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
C22 C23 C28 C27 179.8(5) . . . . ?
C24 C23 C28 C15 -178.6(5) . . . . ?
C22 C23 C28 C15 -0.4(6) . . . . ?
C16 C15 C28 C27 -125.2(5) . . . . ?
C3 C15 C28 C27 118.8(5) . . . . ?
Br1 C15 C28 C27 -2.5(7) . . . . ?
C16 C15 C28 C23 55.0(6) . . . . ?
C3 C15 C28 C23 -61.0(5) . . . . ?
Br1 C15 C28 C23 177.7(4) . . . . ?
C23 C22 Br1A S5 -62.7(14) . . . 4_565 ?
C21 C22 Br1A S5 174.5(11) . . . 4_565 ?
C2 C22 Br1A S5 59.4(14) . . . 4_565 ?
O1 C1 N3 C4 179.9(6) . . . . ?
C2 C1 N3 C4 1.2(7) . . . . ?
O1 C1 N3 C9 -3.0(10) . . . . ?
C2 C1 N3 C9 178.3(5) . . . . ?
O2 C4 N3 C1 178.8(6) . . . . ?
C3 C4 N3 C1 -3.7(6) . . . . ?
O2 C4 N3 C9 1.6(9) . . . . ?
C3 C4 N3 C9 179.0(5) . . . . ?
C10B C9 N3 C1 84.9(12) . . . . ?
C10 C9 N3 C1 95.9(10) . . . . ?
C10B C9 N3 C4 -98.2(12) . . . . ?
C10 C9 N3 C4 -87.2(9) . . . . ?
O3 C5 N4 C8 176.5(6) . . . . ?
C6 C5 N4 C8 -2.4(6) . . . . ?
O3 C5 N4 C12 10.4(9) . . . . ?
C6 C5 N4 C12 -168.4(5) . . . . ?
O4 C8 N4 C5 -174.8(5) . . . . ?
C7 C8 N4 C5 2.9(6) . . . . ?
O4 C8 N4 C12 -8.5(8) . . . . ?
C7 C8 N4 C12 169.2(5) . . . . ?
C13 C12 N4 C5 -97.2(7) . . . . ?
C13 C12 N4 C8 98.3(6) . . . . ?
C6 C7 S4 C3 33.4(6) . . . . ?
C8 C7 S4 C3 -148.8(4) . . . . ?
C2 C3 S4 C7 -29.7(4) . . . . ?
C4 C3 S4 C7 -144.2(4) . . . . ?
C15 C3 S4 C7 96.0(4) . . . . ?
C7 C6 S5 C2 -40.5(6) . . . . ?
C5 C6 S5 C2 145.4(5) . . . . ?
C7 C6 S5 Br1A 82.8(5) . . . 4_566 ?
C5 C6 S5 Br1A -91.2(5) . . . 4_566 ?
C1 C2 S5 C6 152.8(4) . . . . ?
C3 C2 S5 C6 37.4(5) . . . . ?
C22 C2 S5 C6 -88.1(4) . . . . ?
C1 C2 S5 Br1A 40.2(4) . . . 4_566 ?
C3 C2 S5 Br1A -75.1(4) . . . 4_566 ?
C22 C2 S5 Br1A 159.3(3) . . . 4_566 ?

_refine_diff_density_max         1.217
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloroform'
####################################################################### 
# 
# 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_84days_reaction
_database_code_depnum_ccdc_archive 'CCDC 1417564'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-08-20 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         'C28 H19 Br N2 O4 S2'
_chemical_formula_sum            'C28 H19 Br N2 O4 S2'
_chemical_formula_weight         591.48

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                   12.6357(10)
_cell_length_b                   14.2062(11)
_cell_length_c                   14.7531(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.689(4)
_cell_angle_gamma                90
_cell_volume                     2477.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4966
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.24

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.868
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_T_max  0.9179
_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            53951
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.3034
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_full        23.999
_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             3888
_reflns_number_gt                2460
_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          
;
The structure contains a very small residual amount of reactant
molecules (CT components). 
We have not been able to reliably place the position 
of these due to the data being weak after the crystal enduring
84 days of reaction and the reactant occupancy low. 
Consequently, the following residual peaks are present in the 
final refinement with the first peak being located at the Br1 
position of the anthracene starting material. 

Residual peaks (see res file below):
Q1    1   0.5470  0.5559  0.2530  11.00000  0.05    1.04
Q2    1   0.4976  0.4854  0.2982  11.00000  0.05    0.70
Q3    1   0.6029  0.4577  0.3484  11.00000  0.05    0.67
Q4    1   0.5355  0.4540  0.1448  11.00000  0.05    0.54

For comparison we carried out a test with the data set for
the crystal after 70 days reaction, where the reactant 
components were deleted, and the structure refined 
as the product only which led to the following residual peaks:

Q1    1   0.5409  0.5602  0.2512  11.00000  0.05    1.18
Q2    1   0.5169  0.5136  0.3155  11.00000  0.05    0.42
Q3    1   0.2014  0.2315 -0.1598  11.00000  0.05    0.42
Q4    1   0.1790  0.5031  0.6659  11.00000  0.05    0.41

Peak Q1 being of about the same height in both structures
suggests that both crystals are reacted to about the same
extent. We therefore believe that this crystal is about 
97% reacted as this is the approximate product occupancy 
in the 70 day reacted crystal.

For comparison, R1 for the 70 day reacted crystal refined with the 
residual reactant molecules present is:
R1 =  0.0728 for    2405 Fo > 4sig(Fo)  and  0.1588 for all    4396 data

With reactants removed (100% product occupancy) it is:
R1 =  0.0755 for    2405 Fo > 4sig(Fo)  and  0.1611 for all    4396 data

Such a comparison is not possible for the 84 day reacted data set
as the molecules move around during the refinement, even though the 
position of the anthracene bromine atom remains more or less constant
and in the position of the Q1 peak.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+21.0452P] 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         3888
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
C1B C 0.1619(8) 0.3400(6) 0.0370(7) 0.035(2) Uani 1 1 d . . . A 1
C2B C 0.1932(7) 0.3739(6) 0.1391(6) 0.030(2) Uani 1 1 d . . . A 1
C3B C 0.3239(7) 0.3602(6) 0.1846(6) 0.031(2) Uani 1 1 d . . . A 1
C4B C 0.3549(9) 0.3098(6) 0.1052(7) 0.039(2) Uani 1 1 d . . . A 1
C5B C 0.1249(8) 0.3267(6) 0.3831(7) 0.034(2) Uani 1 1 d . . . A 1
C6B C 0.1753(7) 0.3120(5) 0.3079(6) 0.027(2) Uani 1 1 d . . . A 1
C7B C 0.2892(7) 0.3060(6) 0.3503(6) 0.030(2) Uani 1 1 d . . . A 1
C8B C 0.3172(8) 0.3186(6) 0.4575(7) 0.034(2) Uani 1 1 d . . . A 1
C9C C 0.2525(10) 0.2579(8) -0.0673(7) 0.056(3) Uani 1 1 d . . . A 1
H9E H 0.1822 0.2204 -0.0944 0.068 Uiso 1 1 calc R U . A 1
H9F H 0.3176 0.2148 -0.0552 0.068 Uiso 1 1 calc R U . A 1
C10C C 0.2553(10) 0.3300(8) -0.1366(8) 0.057(3) Uani 1 1 d . . . A 1
H10C H 0.2012 0.3794 -0.1513 0.068 Uiso 1 1 calc R U . A 1
C11C C 0.3280(12) 0.3286(10) -0.1778(9) 0.093(5) Uani 1 1 d . . . A 1
H11E H 0.3826 0.2796 -0.1638 0.111 Uiso 1 1 calc R U . A 1
H11F H 0.3278 0.3766 -0.2227 0.111 Uiso 1 1 calc R U . A 1
C12B C 0.2019(9) 0.3402(7) 0.5653(7) 0.045(3) Uani 1 1 d . . . A 1
H12C H 0.2717 0.3172 0.6162 0.054 Uiso 1 1 calc R U . A 1
H12D H 0.1383 0.3007 0.5675 0.054 Uiso 1 1 calc R U . A 1
C13B C 0.1818(9) 0.4380(7) 0.5868(7) 0.049(3) Uani 1 1 d . . . A 1
H13B H 0.2312 0.4847 0.5783 0.059 Uiso 1 1 calc R U . A 1
C14B C 0.1043(11) 0.4647(11) 0.6157(10) 0.104(5) Uani 1 1 d . . . A 1
H14C H 0.0531 0.4200 0.6252 0.124 Uiso 1 1 calc R U . A 1
H14D H 0.0968 0.5295 0.6281 0.124 Uiso 1 1 calc R U . A 1
C15B C 0.3814(6) 0.4635(6) 0.2059(6) 0.031(2) Uani 1 1 d . . . A 1
C16B C 0.3416(7) 0.5161(6) 0.1105(6) 0.031(2) Uani 1 1 d . . . A 1
C17B C 0.4059(7) 0.5515(7) 0.0586(6) 0.037(2) Uani 1 1 d . . . A 1
H17B H 0.4859 0.5449 0.0835 0.044 Uiso 1 1 calc R U . A 1
C18B C 0.3531(8) 0.5963(7) -0.0292(7) 0.042(2) Uani 1 1 d . . . A 1
H18B H 0.3968 0.6191 -0.0654 0.051 Uiso 1 1 calc R U . A 1
C19B C 0.2370(9) 0.6079(7) -0.0643(7) 0.044(3) Uani 1 1 d . . . A 1
H19B H 0.2016 0.6394 -0.1242 0.053 Uiso 1 1 calc R U . A 1
C20B C 0.1711(8) 0.5740(6) -0.0128(7) 0.037(2) Uani 1 1 d . . . A 1
H20B H 0.0912 0.5811 -0.0377 0.044 Uiso 1 1 calc R U . A 1
C21B C 0.2246(7) 0.5296(6) 0.0755(6) 0.034(2) Uani 1 1 d . . . A 1
C22B C 0.1653(7) 0.4824(6) 0.1359(6) 0.030(2) Uani 1 1 d . . . A 1
H22B H 0.0819 0.4939 0.1090 0.036 Uiso 1 1 calc R U . A 1
C23B C 0.2168(7) 0.5177(6) 0.2386(6) 0.032(2) Uani 1 1 d . . . A 1
C24B C 0.1588(7) 0.5524(6) 0.2945(6) 0.030(2) Uani 1 1 d . . . A 1
H24B H 0.0789 0.5594 0.2676 0.036 Uiso 1 1 calc R U . A 1
C25B C 0.2172(8) 0.5773(6) 0.3904(7) 0.039(2) Uani 1 1 d . . . A 1
H25B H 0.1777 0.5987 0.4306 0.047 Uiso 1 1 calc R U . A 1
C26B C 0.3322(8) 0.5703(6) 0.4259(6) 0.037(2) Uani 1 1 d . . . A 1
H26B H 0.3723 0.5893 0.4908 0.044 Uiso 1 1 calc R U . A 1
C27B C 0.3923(8) 0.5368(6) 0.3708(6) 0.037(2) Uani 1 1 d . . . A 1
H27B H 0.4725 0.5324 0.3975 0.045 Uiso 1 1 calc R U . A 1
C28B C 0.3343(7) 0.5096(6) 0.2763(6) 0.029(2) Uani 1 1 d . . . A 1
N1C N 0.2569(7) 0.3014(5) 0.0251(5) 0.041(2) Uani 1 1 d . . . A 1
N2B N 0.2136(7) 0.3287(6) 0.4712(5) 0.040(2) Uani 1 1 d . . . A 1
O1B O 0.0703(6) 0.3431(5) -0.0252(5) 0.0485(18) Uani 1 1 d . . . A 1
O2B O 0.4451(6) 0.2785(5) 0.1128(5) 0.0517(19) Uani 1 1 d . . . A 1
O3B O 0.0264(6) 0.3341(5) 0.3741(5) 0.0498(18) Uani 1 1 d . . . A 1
O4B O 0.4071(5) 0.3194(4) 0.5198(4) 0.0411(17) Uani 1 1 d . . . A 1
S1B S 0.10026(19) 0.30717(17) 0.18577(17) 0.0362(6) Uani 1 1 d . . . A 1
S2B S 0.3841(2) 0.28815(16) 0.29487(17) 0.0348(6) Uani 1 1 d . . . A 1
Br1B Br 0.54592(8) 0.45385(8) 0.25857(7) 0.0451(3) Uani 1 1 d . . . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1B O1B 1.197(10) . ?
C1B N1C 1.386(12) . ?
C1B C2B 1.495(12) . ?
C2B C3B 1.560(11) . ?
C2B C22B 1.578(12) . ?
C2B S1B 1.824(9) . ?
C3B C4B 1.536(12) . ?
C3B C15B 1.619(12) . ?
C3B S2B 1.843(8) . ?
C4B O2B 1.191(11) . ?
C4B N1C 1.382(12) . ?
C5B O3B 1.209(10) . ?
C5B N2B 1.385(11) . ?
C5B C6B 1.476(12) . ?
C6B C7B 1.354(11) . ?
C6B S1B 1.716(9) . ?
C7B C8B 1.504(12) . ?
C7B S2B 1.692(9) . ?
C8B O4B 1.182(10) . ?
C8B N2B 1.402(11) . ?
C9C N1C 1.479(12) . ?
C9C C10C 1.457(14) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.269(15) . ?
C10C H10C 0.9500 . ?
C11C H11E 0.9500 . ?
C11C H11F 0.9500 . ?
C12B N2B 1.455(11) . ?
C12B C13B 1.467(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.257(14) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9500 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.514(12) . ?
C15B C28B 1.517(11) . ?
C15B Br1B 1.950(8) . ?
C16B C17B 1.392(11) . ?
C16B C21B 1.397(11) . ?
C17B C18B 1.385(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.382(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.397(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.388(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.509(11) . ?
C22B C23B 1.507(12) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.374(11) . ?
C23B C28B 1.393(11) . ?
C24B C25B 1.392(12) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.363(12) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.378(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.382(11) . ?
C27B H27B 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
O1B C1B N1C 124.3(9) . . ?
O1B C1B C2B 126.9(9) . . ?
N1C C1B C2B 108.8(8) . . ?
C1B C2B C3B 104.8(7) . . ?
C1B C2B C22B 108.0(7) . . ?
C3B C2B C22B 109.1(7) . . ?
C1B C2B S1B 103.7(6) . . ?
C3B C2B S1B 119.8(6) . . ?
C22B C2B S1B 110.6(6) . . ?
C4B C3B C2B 104.3(7) . . ?
C4B C3B C15B 110.7(7) . . ?
C2B C3B C15B 107.7(6) . . ?
C4B C3B S2B 106.1(6) . . ?
C2B C3B S2B 119.5(6) . . ?
C15B C3B S2B 108.4(5) . . ?
O2B C4B N1C 125.9(9) . . ?
O2B C4B C3B 126.5(9) . . ?
N1C C4B C3B 107.4(8) . . ?
O3B C5B N2B 124.2(9) . . ?
O3B C5B C6B 129.1(9) . . ?
N2B C5B C6B 106.7(8) . . ?
C7B C6B C5B 109.4(8) . . ?
C7B C6B S1B 125.8(7) . . ?
C5B C6B S1B 124.7(7) . . ?
C6B C7B C8B 107.2(8) . . ?
C6B C7B S2B 127.2(7) . . ?
C8B C7B S2B 125.6(7) . . ?
O4B C8B N2B 125.3(9) . . ?
O4B C8B C7B 128.5(9) . . ?
N2B C8B C7B 106.2(8) . . ?
N1C C9C C10C 110.5(9) . . ?
N1C C9C H9E 109.5 . . ?
C10C C9C H9E 109.5 . . ?
N1C C9C H9F 109.5 . . ?
C10C C9C H9F 109.5 . . ?
H9E C9C H9F 108.1 . . ?
C11C C10C C9C 121.9(12) . . ?
C11C C10C H10C 119.1 . . ?
C9C C10C H10C 119.1 . . ?
C10C C11C H11E 120.0 . . ?
C10C C11C H11F 120.0 . . ?
H11E C11C H11F 120.0 . . ?
N2B C12B C13B 113.3(8) . . ?
N2B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
N2B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C14B C13B C12B 125.1(12) . . ?
C14B C13B H13B 117.5 . . ?
C12B C13B H13B 117.5 . . ?
C13B C14B H14C 120.0 . . ?
C13B C14B H14D 120.0 . . ?
H14C C14B H14D 120.0 . . ?
C16B C15B C28B 110.0(7) . . ?
C16B C15B C3B 106.7(6) . . ?
C28B C15B C3B 105.5(7) . . ?
C16B C15B Br1B 111.3(6) . . ?
C28B C15B Br1B 112.3(6) . . ?
C3B C15B Br1B 110.8(5) . . ?
C17B C16B C21B 119.6(8) . . ?
C17B C16B C15B 128.5(8) . . ?
C21B C16B C15B 111.9(7) . . ?
C18B C17B C16B 119.9(8) . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C19B C18B C17B 120.1(9) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.9(9) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B H19B 119.6 . . ?
C21B C20B C19B 118.7(9) . . ?
C21B C20B H20B 120.6 . . ?
C19B C20B H20B 120.6 . . ?
C20B C21B C16B 120.7(8) . . ?
C20B C21B C22B 125.3(8) . . ?
C16B C21B C22B 113.7(8) . . ?
C23B C22B C21B 108.5(7) . . ?
C23B C22B C2B 106.5(7) . . ?
C21B C22B C2B 107.4(7) . . ?
C23B C22B H22B 111.4 . . ?
C21B C22B H22B 111.4 . . ?
C2B C22B H22B 111.4 . . ?
C24B C23B C28B 120.6(8) . . ?
C24B C23B C22B 126.1(8) . . ?
C28B C23B C22B 113.3(8) . . ?
C23B C24B C25B 119.8(8) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C26B C25B C24B 118.9(9) . . ?
C26B C25B H25B 120.6 . . ?
C24B C25B H25B 120.6 . . ?
C25B C26B C27B 122.3(8) . . ?
C25B C26B H26B 118.9 . . ?
C27B C26B H26B 118.9 . . ?
C28B C27B C26B 119.0(8) . . ?
C28B C27B H27B 120.5 . . ?
C26B C27B H27B 120.5 . . ?
C27B C28B C23B 119.4(8) . . ?
C27B C28B C15B 127.9(8) . . ?
C23B C28B C15B 112.5(7) . . ?
C4B N1C C1B 114.3(8) . . ?
C4B N1C C9C 123.7(9) . . ?
C1B N1C C9C 122.0(8) . . ?
C5B N2B C8B 110.5(7) . . ?
C5B N2B C12B 125.2(8) . . ?
C8B N2B C12B 124.3(8) . . ?
C6B S1B C2B 100.7(4) . . ?
C7B S2B C3B 101.7(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
O1B C1B C2B C3B -175.4(9) . . . . ?
N1C C1B C2B C3B 5.9(9) . . . . ?
O1B C1B C2B C22B -59.3(11) . . . . ?
N1C C1B C2B C22B 122.0(8) . . . . ?
O1B C1B C2B S1B 58.1(11) . . . . ?
N1C C1B C2B S1B -120.6(7) . . . . ?
C1B C2B C3B C4B -5.2(9) . . . . ?
C22B C2B C3B C4B -120.6(7) . . . . ?
S1B C2B C3B C4B 110.5(7) . . . . ?
C1B C2B C3B C15B 112.4(7) . . . . ?
C22B C2B C3B C15B -3.0(9) . . . . ?
S1B C2B C3B C15B -131.9(6) . . . . ?
C1B C2B C3B S2B -123.5(7) . . . . ?
C22B C2B C3B S2B 121.1(7) . . . . ?
S1B C2B C3B S2B -7.8(10) . . . . ?
C2B C3B C4B O2B -173.0(9) . . . . ?
C15B C3B C4B O2B 71.5(11) . . . . ?
S2B C3B C4B O2B -45.9(12) . . . . ?
C2B C3B C4B N1C 2.9(9) . . . . ?
C15B C3B C4B N1C -112.6(8) . . . . ?
S2B C3B C4B N1C 130.0(7) . . . . ?
O3B C5B C6B C7B -178.9(9) . . . . ?
N2B C5B C6B C7B -0.3(10) . . . . ?
O3B C5B C6B S1B 3.1(14) . . . . ?
N2B C5B C6B S1B -178.3(6) . . . . ?
C5B C6B C7B C8B -0.9(9) . . . . ?
S1B C6B C7B C8B 177.1(6) . . . . ?
C5B C6B C7B S2B 179.3(6) . . . . ?
S1B C6B C7B S2B -2.7(12) . . . . ?
C6B C7B C8B O4B -178.9(9) . . . . ?
S2B C7B C8B O4B 1.0(14) . . . . ?
C6B C7B C8B N2B 1.7(9) . . . . ?
S2B C7B C8B N2B -178.4(6) . . . . ?
N1C C9C C10C C11C 125.8(13) . . . . ?
N2B C12B C13B C14B 130.0(12) . . . . ?
C4B C3B C15B C16B 56.9(9) . . . . ?
C2B C3B C15B C16B -56.5(8) . . . . ?
S2B C3B C15B C16B 172.8(6) . . . . ?
C4B C3B C15B C28B 173.8(7) . . . . ?
C2B C3B C15B C28B 60.4(8) . . . . ?
S2B C3B C15B C28B -70.2(7) . . . . ?
C4B C3B C15B Br1B -64.4(8) . . . . ?
C2B C3B C15B Br1B -177.8(5) . . . . ?
S2B C3B C15B Br1B 51.5(7) . . . . ?
C28B C15B C16B C17B 128.2(9) . . . . ?
C3B C15B C16B C17B -117.9(9) . . . . ?
Br1B C15B C16B C17B 3.1(12) . . . . ?
C28B C15B C16B C21B -50.6(10) . . . . ?
C3B C15B C16B C21B 63.4(9) . . . . ?
Br1B C15B C16B C21B -175.6(6) . . . . ?
C21B C16B C17B C18B -2.7(13) . . . . ?
C15B C16B C17B C18B 178.6(9) . . . . ?
C16B C17B C18B C19B 1.5(14) . . . . ?
C17B C18B C19B C20B -0.7(14) . . . . ?
C18B C19B C20B C21B 1.1(14) . . . . ?
C19B C20B C21B C16B -2.3(13) . . . . ?
C19B C20B C21B C22B -174.9(8) . . . . ?
C17B C16B C21B C20B 3.1(13) . . . . ?
C15B C16B C21B C20B -178.0(8) . . . . ?
C17B C16B C21B C22B 176.5(8) . . . . ?
C15B C16B C21B C22B -4.7(11) . . . . ?
C20B C21B C22B C23B -130.4(9) . . . . ?
C16B C21B C22B C23B 56.6(10) . . . . ?
C20B C21B C22B C2B 114.9(9) . . . . ?
C16B C21B C22B C2B -58.1(9) . . . . ?
C1B C2B C22B C23B -170.0(7) . . . . ?
C3B C2B C22B C23B -56.6(9) . . . . ?
S1B C2B C22B C23B 77.2(7) . . . . ?
C1B C2B C22B C21B -53.9(9) . . . . ?
C3B C2B C22B C21B 59.4(9) . . . . ?
S1B C2B C22B C21B -166.7(5) . . . . ?
C21B C22B C23B C24B 129.7(9) . . . . ?
C2B C22B C23B C24B -115.0(9) . . . . ?
C21B C22B C23B C28B -52.3(9) . . . . ?
C2B C22B C23B C28B 63.0(9) . . . . ?
C28B C23B C24B C25B -1.8(13) . . . . ?
C22B C23B C24B C25B 176.1(8) . . . . ?
C23B C24B C25B C26B 2.8(13) . . . . ?
C24B C25B C26B C27B -2.1(14) . . . . ?
C25B C26B C27B C28B 0.3(13) . . . . ?
C26B C27B C28B C23B 0.7(13) . . . . ?
C26B C27B C28B C15B -174.4(8) . . . . ?
C24B C23B C28B C27B 0.0(13) . . . . ?
C22B C23B C28B C27B -178.1(7) . . . . ?
C24B C23B C28B C15B 175.9(8) . . . . ?
C22B C23B C28B C15B -2.2(10) . . . . ?
C16B C15B C28B C27B -129.8(9) . . . . ?
C3B C15B C28B C27B 115.5(9) . . . . ?
Br1B C15B C28B C27B -5.3(11) . . . . ?
C16B C15B C28B C23B 54.8(9) . . . . ?
C3B C15B C28B C23B -59.9(9) . . . . ?
Br1B C15B C28B C23B 179.3(6) . . . . ?
O2B C4B N1C C1B 176.7(9) . . . . ?
C3B C4B N1C C1B 0.8(10) . . . . ?
O2B C4B N1C C9C -5.1(15) . . . . ?
C3B C4B N1C C9C 178.9(8) . . . . ?
O1B C1B N1C C4B 176.9(9) . . . . ?
C2B C1B N1C C4B -4.4(11) . . . . ?
O1B C1B N1C C9C -1.3(14) . . . . ?
C2B C1B N1C C9C 177.4(8) . . . . ?
C10C C9C N1C C4B -98.0(12) . . . . ?
C10C C9C N1C C1B 80.0(12) . . . . ?
O3B C5B N2B C8B -179.9(9) . . . . ?
C6B C5B N2B C8B 1.4(10) . . . . ?
O3B C5B N2B C12B -0.2(15) . . . . ?
C6B C5B N2B C12B -178.9(8) . . . . ?
O4B C8B N2B C5B 178.6(8) . . . . ?
C7B C8B N2B C5B -1.9(10) . . . . ?
O4B C8B N2B C12B -1.1(14) . . . . ?
C7B C8B N2B C12B 178.3(8) . . . . ?
C13B C12B N2B C5B -78.5(12) . . . . ?
C13B C12B N2B C8B 101.2(11) . . . . ?
C7B C6B S1B C2B -38.6(8) . . . . ?
C5B C6B S1B C2B 139.2(7) . . . . ?
C1B C2B S1B C6B 156.9(6) . . . . ?
C3B C2B S1B C6B 40.6(7) . . . . ?
C22B C2B S1B C6B -87.6(6) . . . . ?
C6B C7B S2B C3B 39.2(9) . . . . ?
C8B C7B S2B C3B -140.6(7) . . . . ?
C4B C3B S2B C7B -147.9(6) . . . . ?
C2B C3B S2B C7B -30.6(7) . . . . ?
C15B C3B S2B C7B 93.2(6) . . . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.117


_exptl_crystal_recrystallization_method 
'Thermal solid-state reaction from CT crystal'
