# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1413626'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 Br2 N3 O2 S2'
_chemical_formula_sum            'C30 H21 Br2 N3 O2 S2'
_chemical_formula_weight         679.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   8.2952(4)
_cell_length_b                   20.7323(9)
_cell_length_c                   22.0577(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.587(2)
_cell_angle_gamma                90
_cell_volume                     3728.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6202
_cell_measurement_theta_min      2.949
_cell_measurement_theta_max      54.230

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    4.010
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9028
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         54.230
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.628
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.928
_reflns_number_total             4225
_reflns_number_gt                3419
_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       'APEX v2014.11.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'Sir 2014'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.11.0.'
_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)+(0.1491P)²+13.7842P] 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         4225
_refine_ls_number_parameters     432
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2454
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.4563(12) 0.7934(4) 0.7519(4) 0.0532(17) Uani 0.5 1 d . . P A 1
Br2A Br 0.4215(11) 0.1703(4) 0.7081(3) 0.0572(15) Uani 0.5 1 d . . P B 1
S1A S 0.4380(16) 0.6608(7) 0.7003(9) 0.044(4) Uani 0.5 1 d . . P A 1
S2A S 0.423(2) 0.3130(7) 0.6764(8) 0.043(4) Uani 0.5 1 d . . P B 1
Br1B Br 0.4469(14) 0.8080(5) 0.7360(5) 0.059(2) Uani 0.5 1 d . . P A 2
Br2B Br 0.4354(10) 0.1842(3) 0.7274(3) 0.0501(14) Uani 0.5 1 d . . P B 2
S1B S 0.4252(18) 0.6602(5) 0.6914(9) 0.036(4) Uani 0.5 1 d . . P A 2
S2B S 0.418(2) 0.3286(6) 0.6873(6) 0.024(2) Uani 0.5 1 d . . P B 2
N1 N 0.4833(7) 0.5242(3) 0.6788(3) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.4798(7) 0.4594(3) 0.6751(2) 0.0346(15) Uani 1 1 d . . . . .
N3 N 0.9412(7) 0.5063(3) 0.3516(2) 0.0330(15) Uani 1 1 d D . . . .
O1 O 0.9493(6) 0.6164(3) 0.3580(2) 0.0367(13) Uani 1 1 d . . . . .
O2 O 0.9368(6) 0.3967(3) 0.3462(2) 0.0378(13) Uani 1 1 d . . . . .
C1 C 0.5681(8) 0.5581(4) 0.6444(3) 0.0342(18) Uani 1 1 d . . . . .
C2 C 0.6361(8) 0.5282(4) 0.5961(3) 0.0266(16) Uani 1 1 d . . . . .
C3 C 0.7070(7) 0.5543(3) 0.5447(3) 0.0196(14) Uani 1 1 d . U . . .
C4 C 0.7357(8) 0.6133(3) 0.5199(3) 0.0300(17) Uani 1 1 d . . . . .
H4 H 0.7072 0.6516 0.5390 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8048(8) 0.6175(4) 0.4681(3) 0.0323(17) Uani 1 1 d . . . . .
H5 H 0.8286 0.6588 0.4533 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8409(8) 0.5623(3) 0.4367(3) 0.0268(16) Uani 1 1 d . . . . .
C7 C 0.9137(8) 0.5646(4) 0.3810(3) 0.0301(17) Uani 1 1 d . . . . .
C8 C 0.9082(8) 0.4456(4) 0.3738(3) 0.0292(17) Uani 1 1 d . . . . .
C9 C 0.8356(7) 0.4425(3) 0.4302(3) 0.0236(15) Uani 1 1 d . . . . .
C10 C 0.7932(8) 0.3856(3) 0.4561(3) 0.0293(17) Uani 1 1 d . . . . .
H10 H 0.8126 0.3460 0.4370 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7233(8) 0.3838(3) 0.5089(3) 0.0257(15) Uani 1 1 d . . . . .
H11 H 0.6914 0.3438 0.5242 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7015(8) 0.4404(3) 0.5383(3) 0.0251(16) Uani 1 1 d . . . . .
C13 C 0.6342(7) 0.4608(3) 0.5940(3) 0.0239(15) Uani 1 1 d . . . . .
C14 C 0.5633(8) 0.4273(4) 0.6373(3) 0.0327(17) Uani 1 1 d . . . . .
C15 C 0.7434(8) 0.4990(3) 0.5128(3) 0.0186(15) Uani 1 1 d . . . . .
C16 C 0.8073(7) 0.5011(3) 0.4582(3) 0.0183(15) Uani 1 1 d . . . . .
C17 C 0.5817(9) 0.6281(4) 0.6601(3) 0.0384(19) Uani 1 1 d . . . . .
C18 C 0.5347(9) 0.7301(5) 0.7041(4) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.6757(10) 0.7310(5) 0.6832(4) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.7469 0.7670 0.6849 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7029(9) 0.6701(4) 0.6583(4) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.7980 0.6599 0.6418 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5136(11) 0.2512(4) 0.6824(4) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.6526(10) 0.2497(4) 0.6601(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.7196 0.2129 0.6584 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6832(10) 0.3123(4) 0.6395(4) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.7769 0.3226 0.6223 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5698(8) 0.3557(4) 0.6463(3) 0.0312(17) Uani 1 1 d . . . . .
C25A C 0.9908(14) 0.5038(12) 0.2943(3) 0.058(7) Uani 0.61(2) 1 d D U P C 1
H25A H 1.0580 0.4644 0.2940 0.069 Uiso 0.61(2) 1 calc R U P C 1
H25B H 1.0649 0.5410 0.2925 0.069 Uiso 0.61(2) 1 calc R U P C 1
C26A C 0.8673(14) 0.5041(10) 0.2354(4) 0.056(5) Uani 0.61(2) 1 d D U P C 1
H26A H 0.7940 0.4663 0.2341 0.068 Uiso 0.61(2) 1 calc R U P C 1
H26B H 0.7994 0.5436 0.2331 0.068 Uiso 0.61(2) 1 calc R U P C 1
C27A C 0.9549(17) 0.5019(14) 0.1817(5) 0.108(9) Uani 0.61(2) 1 d D U P C 1
H27A H 1.0110 0.5435 0.1780 0.130 Uiso 0.61(2) 1 calc R U P C 1
H27B H 1.0386 0.4673 0.1879 0.130 Uiso 0.61(2) 1 calc R U P C 1
C28A C 0.832(2) 0.489(2) 0.1241(5) 0.23(2) Uani 0.61(2) 1 d D U P C 1
H28A H 0.7382 0.5190 0.1237 0.272 Uiso 0.61(2) 1 calc R U P C 1
H28B H 0.7894 0.4448 0.1267 0.272 Uiso 0.61(2) 1 calc R U P C 1
C29A C 0.889(3) 0.4958(10) 0.0638(6) 0.183(16) Uani 0.61(2) 1 d D U P C 1
H29A H 0.8463 0.5372 0.0450 0.220 Uiso 0.61(2) 1 calc R U P C 1
H29B H 1.0101 0.4992 0.0728 0.220 Uiso 0.61(2) 1 calc R U P C 1
C30A C 0.844(7) 0.4441(10) 0.0160(10) 0.30(2) Uiso 0.61(2) 1 d D U P C 1
H30A H 0.7268 0.4349 0.0108 0.445 Uiso 0.61(2) 1 calc R U P C 1
H30B H 0.9068 0.4049 0.0294 0.445 Uiso 0.61(2) 1 calc R U P C 1
H30C H 0.8705 0.4588 -0.0233 0.445 Uiso 0.61(2) 1 calc R U P C 1
C25B C 1.0099(14) 0.5184(14) 0.2992(4) 0.028(7) Uani 0.39(2) 1 d D U P C 2
H25C H 1.0816 0.4818 0.2927 0.034 Uiso 0.39(2) 1 calc R U P C 2
H25D H 1.0787 0.5577 0.3062 0.034 Uiso 0.39(2) 1 calc R U P C 2
C26B C 0.8810(18) 0.5274(17) 0.2426(4) 0.056(9) Uani 0.39(2) 1 d D U P C 2
H26C H 0.8285 0.5697 0.2465 0.067 Uiso 0.39(2) 1 calc R U P C 2
H26D H 0.7961 0.4941 0.2436 0.067 Uiso 0.39(2) 1 calc R U P C 2
C27B C 0.925(2) 0.5251(17) 0.1795(5) 0.064(9) Uani 0.39(2) 1 d D U P C 2
H27C H 1.0045 0.5601 0.1775 0.077 Uiso 0.39(2) 1 calc R U P C 2
H27D H 0.9827 0.4839 0.1763 0.077 Uiso 0.39(2) 1 calc R U P C 2
C28B C 0.793(2) 0.5307(17) 0.1231(5) 0.108(13) Uani 0.39(2) 1 d D U P C 2
H28C H 0.7700 0.5776 0.1211 0.129 Uiso 0.39(2) 1 calc R U P C 2
H28D H 0.6972 0.5110 0.1367 0.129 Uiso 0.39(2) 1 calc R U P C 2
C29B C 0.769(2) 0.5120(13) 0.0564(6) 0.18(2) Uani 0.39(2) 1 d D U P C 2
H29C H 0.7475 0.5491 0.0279 0.218 Uiso 0.39(2) 1 calc R U P C 2
H29D H 0.8581 0.4847 0.0462 0.218 Uiso 0.39(2) 1 calc R U P C 2
C30B C 0.617(2) 0.4748(15) 0.062(3) 0.30(2) Uiso 0.39(2) 1 d D U P C 2
H30D H 0.5253 0.5047 0.0611 0.445 Uiso 0.39(2) 1 calc R U P C 2
H30E H 0.6357 0.4508 0.1009 0.445 Uiso 0.39(2) 1 calc R U P C 2
H30F H 0.5912 0.4445 0.0274 0.445 Uiso 0.39(2) 1 calc R U P C 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
Br1A C18 1.873(13) . ?
Br2A C21 1.969(12) . ?
S1A C18 1.640(17) . ?
S1A C17 1.747(13) . ?
S2A C21 1.481(19) . ?
S2A C24 1.74(2) . ?
Br1B C18 1.955(13) . ?
Br2B C21 1.890(10) . ?
S1B C18 1.705(14) . ?
S1B C17 1.713(16) . ?
S2B C24 1.773(17) . ?
S2B C21 1.803(15) . ?
N1 C1 1.327(9) . ?
N1 N2 1.346(10) . ?
N2 C14 1.352(9) . ?
N3 C8 1.397(9) . ?
N3 C25A 1.4001(5) . ?
N3 C25B 1.4001(5) . ?
N3 C7 1.410(9) . ?
O1 C7 1.246(8) . ?
O2 C8 1.229(8) . ?
C1 C2 1.434(10) . ?
C1 C17 1.492(12) . ?
C2 C13 1.398(11) . ?
C2 C3 1.473(9) . ?
C3 C4 1.377(10) . ?
C3 C15 1.407(9) . ?
C4 C5 1.372(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(10) . ?
C5 H5 0.9500 . ?
C6 C16 1.400(9) . ?
C6 C7 1.466(9) . ?
C8 C9 1.479(10) . ?
C9 C10 1.384(10) . ?
C9 C16 1.402(9) . ?
C10 C11 1.394(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(10) . ?
C11 H11 0.9500 . ?
C12 C15 1.408(9) . ?
C12 C13 1.500(9) . ?
C13 C14 1.397(9) . ?
C14 C24 1.497(11) . ?
C15 C16 1.404(9) . ?
C17 C20 1.336(11) . ?
C18 C19 1.334(12) . ?
C19 C20 1.411(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.335(12) . ?
C22 C23 1.413(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.328(11) . ?
C23 H23 0.9500 . ?
C25A C26A 1.5000(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.5000(5) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.5000(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.5000(5) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.5000(5) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C25B C26B 1.5000(5) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.5000(5) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.5000(5) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.5000(5) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.5000(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 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
C18 S1A C17 89.6(7) . . ?
C21 S2A C24 95.3(10) . . ?
C18 S1B C17 88.6(7) . . ?
C24 S2B C21 83.6(7) . . ?
C1 N1 N2 120.1(6) . . ?
N1 N2 C14 121.4(6) . . ?
C8 N3 C25A 113.2(11) . . ?
C8 N3 C25B 125.9(14) . . ?
C8 N3 C7 123.5(5) . . ?
C25A N3 C7 123.1(11) . . ?
C25B N3 C7 110.6(13) . . ?
N1 C1 C2 121.2(7) . . ?
N1 C1 C17 114.1(6) . . ?
C2 C1 C17 124.7(6) . . ?
C13 C2 C1 117.0(6) . . ?
C13 C2 C3 110.2(5) . . ?
C1 C2 C3 132.9(7) . . ?
C4 C3 C15 117.2(6) . . ?
C4 C3 C2 139.0(6) . . ?
C15 C3 C2 103.8(5) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C16 120.0(6) . . ?
C5 C6 C7 123.2(6) . . ?
C16 C6 C7 116.8(6) . . ?
O1 C7 N3 118.7(6) . . ?
O1 C7 C6 122.3(7) . . ?
N3 C7 C6 119.0(6) . . ?
O2 C8 N3 120.1(6) . . ?
O2 C8 C9 121.9(6) . . ?
N3 C8 C9 118.1(6) . . ?
C10 C9 C16 118.7(6) . . ?
C10 C9 C8 123.9(6) . . ?
C16 C9 C8 117.4(6) . . ?
C9 C10 C11 123.1(6) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C15 119.1(6) . . ?
C11 C12 C13 137.0(6) . . ?
C15 C12 C13 103.9(6) . . ?
C14 C13 C2 118.5(6) . . ?
C14 C13 C12 133.4(7) . . ?
C2 C13 C12 107.8(5) . . ?
N2 C14 C13 120.3(7) . . ?
N2 C14 C24 114.6(6) . . ?
C13 C14 C24 125.0(6) . . ?
C16 C15 C3 123.6(5) . . ?
C16 C15 C12 121.9(5) . . ?
C3 C15 C12 114.4(6) . . ?
C6 C16 C9 125.2(6) . . ?
C6 C16 C15 116.7(5) . . ?
C9 C16 C15 118.2(5) . . ?
C20 C17 C1 130.7(7) . . ?
C20 C17 S1B 113.0(7) . . ?
C1 C17 S1B 116.2(6) . . ?
C20 C17 S1A 110.5(8) . . ?
C1 C17 S1A 117.7(7) . . ?
C19 C18 S1A 116.5(8) . . ?
C19 C18 S1B 115.4(8) . . ?
C19 C18 Br1A 127.0(8) . . ?
S1A C18 Br1A 115.2(7) . . ?
C19 C18 Br1B 121.4(8) . . ?
S1B C18 Br1B 122.6(7) . . ?
C18 C19 C20 109.6(8) . . ?
C18 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C17 C20 C19 113.3(7) . . ?
C17 C20 H20 123.4 . . ?
C19 C20 H20 123.4 . . ?
C22 C21 S2A 116.6(10) . . ?
C22 C21 S2B 117.5(8) . . ?
C22 C21 Br2B 125.5(7) . . ?
S2B C21 Br2B 115.2(7) . . ?
C22 C21 Br2A 119.6(8) . . ?
S2A C21 Br2A 123.0(9) . . ?
C21 C22 C23 108.4(8) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
C24 C23 C22 114.4(7) . . ?
C24 C23 H23 122.8 . . ?
C22 C23 H23 122.8 . . ?
C23 C24 C14 131.7(7) . . ?
C23 C24 S2A 105.1(7) . . ?
C14 C24 S2A 123.0(7) . . ?
C23 C24 S2B 115.3(7) . . ?
C14 C24 S2B 111.7(7) . . ?
N3 C25A C26A 120.9(8) . . ?
N3 C25A H25A 107.1 . . ?
C26A C25A H25A 107.1 . . ?
N3 C25A H25B 107.1 . . ?
C26A C25A H25B 107.1 . . ?
H25A C25A H25B 106.8 . . ?
C27A C26A C25A 109.3(8) . . ?
C27A C26A H26A 109.8 . . ?
C25A C26A H26A 109.8 . . ?
C27A C26A H26B 109.8 . . ?
C25A C26A H26B 109.8 . . ?
H26A C26A H26B 108.3 . . ?
C28A C27A C26A 108.6(10) . . ?
C28A C27A H27A 110.0 . . ?
C26A C27A H27A 110.0 . . ?
C28A C27A H27B 110.0 . . ?
C26A C27A H27B 110.0 . . ?
H27A C27A H27B 108.3 . . ?
C27A C28A C29A 117.2(12) . . ?
C27A C28A H28A 108.0 . . ?
C29A C28A H28A 108.0 . . ?
C27A C28A H28B 108.0 . . ?
C29A C28A H28B 108.0 . . ?
H28A C28A H28B 107.2 . . ?
C30A C29A C28A 119(2) . . ?
C30A C29A H29A 107.6 . . ?
C28A C29A H29A 107.6 . . ?
C30A C29A H29B 107.6 . . ?
C28A C29A H29B 107.6 . . ?
H29A C29A H29B 107.1 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N3 C25B C26B 111.9(8) . . ?
N3 C25B H25C 109.2 . . ?
C26B C25B H25C 109.2 . . ?
N3 C25B H25D 109.2 . . ?
C26B C25B H25D 109.2 . . ?
H25C C25B H25D 107.9 . . ?
C25B C26B C27B 120.8(10) . . ?
C25B C26B H26C 107.1 . . ?
C27B C26B H26C 107.1 . . ?
C25B C26B H26D 107.1 . . ?
C27B C26B H26D 107.1 . . ?
H26C C26B H26D 106.8 . . ?
C28B C27B C26B 120.3(11) . . ?
C28B C27B H27C 107.2 . . ?
C26B C27B H27C 107.2 . . ?
C28B C27B H27D 107.2 . . ?
C26B C27B H27D 107.2 . . ?
H27C C27B H27D 106.9 . . ?
C27B C28B C29B 137.8(17) . . ?
C27B C28B H28C 102.7 . . ?
C29B C28B H28C 102.7 . . ?
C27B C28B H28D 102.7 . . ?
C29B C28B H28D 102.7 . . ?
H28C C28B H28D 105.0 . . ?
C30B C29B C28B 91(3) . . ?
C30B C29B H29C 113.5 . . ?
C28B C29B H29C 113.5 . . ?
C30B C29B H29D 113.5 . . ?
C28B C29B H29D 113.5 . . ?
H29C C29B H29D 110.8 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C14 0.8(9) . . . . ?
N2 N1 C1 C2 9.8(9) . . . . ?
N2 N1 C1 C17 -171.2(6) . . . . ?
N1 C1 C2 C13 -10.9(9) . . . . ?
C17 C1 C2 C13 170.2(6) . . . . ?
N1 C1 C2 C3 167.0(7) . . . . ?
C17 C1 C2 C3 -11.8(12) . . . . ?
C13 C2 C3 C4 176.3(7) . . . . ?
C1 C2 C3 C4 -1.8(13) . . . . ?
C13 C2 C3 C15 0.7(7) . . . . ?
C1 C2 C3 C15 -177.3(7) . . . . ?
C15 C3 C4 C5 -3.3(9) . . . . ?
C2 C3 C4 C5 -178.4(7) . . . . ?
C3 C4 C5 C6 3.3(10) . . . . ?
C4 C5 C6 C16 -0.3(10) . . . . ?
C4 C5 C6 C7 179.6(6) . . . . ?
C8 N3 C7 O1 179.0(6) . . . . ?
C25A N3 C7 O1 -6.7(11) . . . . ?
C25B N3 C7 O1 1.0(9) . . . . ?
C8 N3 C7 C6 -2.4(10) . . . . ?
C25A N3 C7 C6 171.9(7) . . . . ?
C25B N3 C7 C6 179.6(7) . . . . ?
C5 C6 C7 O1 0.4(10) . . . . ?
C16 C6 C7 O1 -179.7(6) . . . . ?
C5 C6 C7 N3 -178.1(6) . . . . ?
C16 C6 C7 N3 1.7(9) . . . . ?
C25A N3 C8 O2 6.0(10) . . . . ?
C25B N3 C8 O2 -1.5(11) . . . . ?
C7 N3 C8 O2 -179.2(6) . . . . ?
C25A N3 C8 C9 -172.7(7) . . . . ?
C25B N3 C8 C9 179.8(8) . . . . ?
C7 N3 C8 C9 2.1(9) . . . . ?
O2 C8 C9 C10 -0.5(10) . . . . ?
N3 C8 C9 C10 178.3(6) . . . . ?
O2 C8 C9 C16 -179.8(6) . . . . ?
N3 C8 C9 C16 -1.1(9) . . . . ?
C16 C9 C10 C11 0.0(10) . . . . ?
C8 C9 C10 C11 -179.3(6) . . . . ?
C9 C10 C11 C12 -2.8(10) . . . . ?
C10 C11 C12 C15 2.8(9) . . . . ?
C10 C11 C12 C13 179.9(7) . . . . ?
C1 C2 C13 C14 1.7(9) . . . . ?
C3 C2 C13 C14 -176.7(6) . . . . ?
C1 C2 C13 C12 176.8(6) . . . . ?
C3 C2 C13 C12 -1.6(7) . . . . ?
C11 C12 C13 C14 -1.4(13) . . . . ?
C15 C12 C13 C14 175.9(7) . . . . ?
C11 C12 C13 C2 -175.5(8) . . . . ?
C15 C12 C13 C2 1.9(7) . . . . ?
N1 N2 C14 C13 -10.2(9) . . . . ?
N1 N2 C14 C24 170.2(6) . . . . ?
C2 C13 C14 N2 8.5(9) . . . . ?
C12 C13 C14 N2 -165.1(6) . . . . ?
C2 C13 C14 C24 -172.0(6) . . . . ?
C12 C13 C14 C24 14.5(11) . . . . ?
C4 C3 C15 C16 0.3(9) . . . . ?
C2 C3 C15 C16 177.1(6) . . . . ?
C4 C3 C15 C12 -176.1(6) . . . . ?
C2 C3 C15 C12 0.6(7) . . . . ?
C11 C12 C15 C16 -0.2(10) . . . . ?
C13 C12 C15 C16 -178.1(6) . . . . ?
C11 C12 C15 C3 176.4(6) . . . . ?
C13 C12 C15 C3 -1.5(7) . . . . ?
C5 C6 C16 C9 179.0(6) . . . . ?
C7 C6 C16 C9 -0.9(10) . . . . ?
C5 C6 C16 C15 -2.5(9) . . . . ?
C7 C6 C16 C15 177.7(6) . . . . ?
C10 C9 C16 C6 -178.8(6) . . . . ?
C8 C9 C16 C6 0.6(10) . . . . ?
C10 C9 C16 C15 2.7(9) . . . . ?
C8 C9 C16 C15 -178.0(5) . . . . ?
C3 C15 C16 C6 2.5(9) . . . . ?
C12 C15 C16 C6 178.7(6) . . . . ?
C3 C15 C16 C9 -178.8(6) . . . . ?
C12 C15 C16 C9 -2.6(9) . . . . ?
N1 C1 C17 C20 146.5(8) . . . . ?
C2 C1 C17 C20 -34.6(13) . . . . ?
N1 C1 C17 S1B -27.7(11) . . . . ?
C2 C1 C17 S1B 151.2(9) . . . . ?
N1 C1 C17 S1A -20.4(11) . . . . ?
C2 C1 C17 S1A 158.5(9) . . . . ?
C18 S1B C17 C20 -2.2(11) . . . . ?
C18 S1B C17 C1 173.0(7) . . . . ?
C18 S1A C17 C20 6.7(12) . . . . ?
C18 S1A C17 C1 176.2(7) . . . . ?
C17 S1A C18 C19 -6.1(13) . . . . ?
C17 S1A C18 Br1A -173.9(7) . . . . ?
C17 S1B C18 C19 3.3(12) . . . . ?
C17 S1B C18 Br1B 174.8(7) . . . . ?
S1A C18 C19 C20 3.8(13) . . . . ?
S1B C18 C19 C20 -3.5(13) . . . . ?
Br1A C18 C19 C20 170.0(8) . . . . ?
Br1B C18 C19 C20 -175.0(7) . . . . ?
C1 C17 C20 C19 -173.6(8) . . . . ?
S1B C17 C20 C19 0.8(12) . . . . ?
S1A C17 C20 C19 -6.0(12) . . . . ?
C18 C19 C20 C17 1.7(11) . . . . ?
C24 S2A C21 C22 -5.1(13) . . . . ?
C24 S2A C21 Br2A -174.6(7) . . . . ?
C24 S2B C21 C22 7.7(10) . . . . ?
C24 S2B C21 Br2B 173.1(6) . . . . ?
S2A C21 C22 C23 4.3(14) . . . . ?
S2B C21 C22 C23 -5.6(12) . . . . ?
Br2B C21 C22 C23 -169.4(7) . . . . ?
Br2A C21 C22 C23 174.2(7) . . . . ?
C21 C22 C23 C24 -0.8(12) . . . . ?
C22 C23 C24 C14 172.4(8) . . . . ?
C22 C23 C24 S2A -2.3(11) . . . . ?
C22 C23 C24 S2B 6.9(11) . . . . ?
N2 C14 C24 C23 -148.3(8) . . . . ?
C13 C14 C24 C23 32.1(12) . . . . ?
N2 C14 C24 S2A 25.6(11) . . . . ?
C13 C14 C24 S2A -154.0(9) . . . . ?
N2 C14 C24 S2B 17.6(9) . . . . ?
C13 C14 C24 S2B -162.0(7) . . . . ?
C21 S2A C24 C23 4.1(11) . . . . ?
C21 S2A C24 C14 -171.1(8) . . . . ?
C21 S2B C24 C23 -7.9(9) . . . . ?
C21 S2B C24 C14 -176.3(6) . . . . ?
C8 N3 C25A C26A 87.0(19) . . . . ?
C7 N3 C25A C26A -88(2) . . . . ?
N3 C25A C26A C27A 179.4(19) . . . . ?
C25A C26A C27A C28A 169(2) . . . . ?
C26A C27A C28A C29A 170(3) . . . . ?
C27A C28A C29A C30A 134(4) . . . . ?
C8 N3 C25B C26B 92(2) . . . . ?
C7 N3 C25B C26B -90(2) . . . . ?
N3 C25B C26B C27B -165(3) . . . . ?
C25B C26B C27B C28B 177(3) . . . . ?
C26B C27B C28B C29B -156(3) . . . . ?
C27B C28B C29B C30B 124(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 O2 0.95 2.46 3.311(9) 148.4 3_766
C23 H23 O1 0.95 2.57 3.380(9) 143.7 3_766
C20 H20 O2 0.95 2.46 3.311(9) 148.4 3_766
C23 H23 O1 0.95 2.57 3.380(9) 143.7 3_766

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.117

_shelxl_version_number           2014/6


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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1413627'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H42 Br4 N6 O8'
_chemical_formula_sum            'C60 H42 Br4 N6 O8'
_chemical_formula_weight         1294.63

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4552(6)
_cell_length_b                   13.6974(7)
_cell_length_c                   14.8065(6)
_cell_angle_alpha                78.712(2)
_cell_angle_beta                 73.880(2)
_cell_angle_gamma                76.746(2)
_cell_volume                     2526.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5616
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      28.078

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.253
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57642
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         28.078
_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             12264
_reflns_number_gt                8448
_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       'APEX v2014.11.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'Sir 2014'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.11.0.'
_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)+(0.0318P)²+1.8291P] 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         12264
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Br1A Br 0.32838(3) 0.19269(3) 1.33930(2) 0.02972(9) Uani 1 1 d . . . . .
Br2A Br -0.32667(3) 0.51709(3) 0.82292(2) 0.02884(9) Uani 1 1 d . . . . .
N1A N 0.36929(19) 0.44541(17) 0.72271(16) 0.0172(5) Uani 1 1 d . . . . .
N2A N -0.17506(19) 0.31543(18) 1.18758(17) 0.0192(5) Uani 1 1 d . . . . .
N3A N -0.1073(2) 0.28299(17) 1.24054(17) 0.0186(5) Uani 1 1 d . . . . .
O1A O 0.15931(16) 0.24648(15) 1.25967(13) 0.0203(5) Uani 1 1 d . . . . .
O2A O -0.22350(15) 0.43328(14) 0.96213(13) 0.0172(4) Uani 1 1 d . . . . .
O3A O 0.48735(16) 0.38887(15) 0.81474(14) 0.0233(5) Uani 1 1 d . . . . .
O4A O 0.25275(17) 0.49714(15) 0.62874(14) 0.0227(5) Uani 1 1 d . . . . .
C1A C 0.3963(2) 0.4043(2) 0.8094(2) 0.0171(6) Uani 1 1 d . . . . .
C2A C 0.3093(2) 0.3806(2) 0.89184(19) 0.0154(6) Uani 1 1 d . . . . .
C3A C 0.3254(2) 0.3399(2) 0.9808(2) 0.0167(6) Uani 1 1 d . . . . .
H3A H 0.3949 0.3265 0.9894 0.020 Uiso 1 1 calc R U . . .
C4A C 0.2421(2) 0.3172(2) 1.0599(2) 0.0161(6) Uani 1 1 d . . . . .
H4A H 0.2559 0.2885 1.1200 0.019 Uiso 1 1 calc R U . . .
C5A C 0.1407(2) 0.33748(19) 1.04849(19) 0.0137(6) Uani 1 1 d . . . . .
C6A C 0.0348(2) 0.3251(2) 1.10843(19) 0.0142(6) Uani 1 1 d . . . . .
C7A C -0.0032(2) 0.2866(2) 1.20387(19) 0.0160(6) Uani 1 1 d . . . . .
C8A C -0.1445(2) 0.3539(2) 1.0941(2) 0.0160(6) Uani 1 1 d . . . . .
C9A C -0.0390(2) 0.36017(19) 1.05099(19) 0.0139(6) Uani 1 1 d . . . . .
C10A C 0.0187(2) 0.39507(19) 0.95299(19) 0.0137(6) Uani 1 1 d . . . . .
C11A C -0.0042(2) 0.4351(2) 0.86575(19) 0.0150(6) Uani 1 1 d . . . . .
H11A H -0.0746 0.4473 0.8598 0.018 Uiso 1 1 calc R U . . .
C12A C 0.0781(2) 0.4578(2) 0.7857(2) 0.0158(6) Uani 1 1 d . . . . .
H12A H 0.0615 0.4849 0.7264 0.019 Uiso 1 1 calc R U . . .
C13A C 0.1813(2) 0.4417(2) 0.79138(19) 0.0151(6) Uani 1 1 d . . . . .
C14A C 0.2675(2) 0.4645(2) 0.7075(2) 0.0172(6) Uani 1 1 d . . . . .
C15A C 0.2061(2) 0.40075(19) 0.87941(19) 0.0137(6) Uani 1 1 d . . . . .
C16A C 0.1246(2) 0.37892(19) 0.95747(19) 0.0137(6) Uani 1 1 d . . . . .
C17A C 0.0535(2) 0.2455(2) 1.2776(2) 0.0172(6) Uani 1 1 d . . . . .
C18A C 0.1877(2) 0.2028(2) 1.3418(2) 0.0207(7) Uani 1 1 d . . . . .
C19A C 0.1067(3) 0.1741(2) 1.4099(2) 0.0225(7) Uani 1 1 d . . . . .
H19A H 0.1075 0.1421 1.4728 0.027 Uiso 1 1 calc R U . . .
C20A C 0.0195(3) 0.2016(2) 1.3682(2) 0.0224(7) Uani 1 1 d . . . . .
H20A H -0.0501 0.1912 1.3983 0.027 Uiso 1 1 calc R U . . .
C21A C -0.2350(2) 0.3817(2) 1.0527(2) 0.0180(6) Uani 1 1 d . . . . .
C22A C -0.3352(2) 0.3662(2) 1.0882(2) 0.0211(7) Uani 1 1 d . . . . .
H22A H -0.3635 0.3330 1.1495 0.025 Uiso 1 1 calc R U . . .
C23A C -0.3900(2) 0.4090(2) 1.0161(2) 0.0219(7) Uani 1 1 d . . . . .
H23A H -0.4616 0.4096 1.0191 0.026 Uiso 1 1 calc R U . . .
C24A C -0.3194(2) 0.4485(2) 0.9425(2) 0.0202(7) Uani 1 1 d . . . . .
C25A C 0.4574(2) 0.4671(2) 0.6406(2) 0.0225(7) Uani 1 1 d . . . . .
H25A H 0.4372 0.4676 0.5811 0.027 Uiso 1 1 calc R U . . .
H25B H 0.5196 0.4126 0.6435 0.027 Uiso 1 1 calc R U . . .
C26A C 0.4868(2) 0.5687(2) 0.6390(2) 0.0228(7) Uani 1 1 d . . . . .
H26A H 0.5545 0.5732 0.5914 0.027 Uiso 1 1 calc R U . . .
H26B H 0.4980 0.5709 0.7018 0.027 Uiso 1 1 calc R U . . .
C27A C 0.4049(2) 0.6612(2) 0.6156(2) 0.0229(7) Uani 1 1 d . . . . .
H27A H 0.4000 0.6640 0.5496 0.028 Uiso 1 1 calc R U . . .
H27B H 0.3353 0.6531 0.6583 0.028 Uiso 1 1 calc R U . . .
C28A C 0.4300(2) 0.7609(2) 0.6257(2) 0.0232(7) Uani 1 1 d . . . . .
H28A H 0.5004 0.7681 0.5843 0.028 Uiso 1 1 calc R U . . .
H28B H 0.4331 0.7587 0.6921 0.028 Uiso 1 1 calc R U . . .
C29A C 0.3499(3) 0.8539(2) 0.6002(2) 0.0304(8) Uani 1 1 d . . . . .
H29A H 0.3513 0.8596 0.5321 0.036 Uiso 1 1 calc R U . . .
H29B H 0.2786 0.8441 0.6376 0.036 Uiso 1 1 calc R U . . .
C30A C 0.3701(3) 0.9521(3) 0.6184(3) 0.0368(9) Uani 1 1 d . . . . .
H30A H 0.3632 0.9493 0.6865 0.055 Uiso 1 1 calc R U . . .
H30B H 0.3188 1.0090 0.5973 0.055 Uiso 1 1 calc R U . . .
H30C H 0.4414 0.9614 0.5832 0.055 Uiso 1 1 calc R U . . .
Br1B Br 0.49303(2) 0.14553(3) -0.29434(2) 0.02641(8) Uani 1 1 d . . . . .
Br2B Br -0.46511(3) 0.09282(3) 0.12205(2) 0.02846(9) Uani 1 1 d . . . . .
N1B N 0.14988(19) -0.04108(17) 0.31131(15) 0.0148(5) Uani 1 1 d . . . . .
N2B N 0.00620(19) 0.24278(17) -0.23478(16) 0.0168(5) Uani 1 1 d . . . . .
N3B N -0.09157(19) 0.23951(17) -0.19057(16) 0.0170(5) Uani 1 1 d . . . . .
O1B O -0.02177(16) -0.04854(15) 0.38797(14) 0.0218(5) Uani 1 1 d . . . . .
O2B O 0.31930(16) -0.02512(15) 0.23803(14) 0.0206(5) Uani 1 1 d . . . . .
O3B O 0.27888(15) 0.17106(15) -0.23172(13) 0.0175(4) Uani 1 1 d . . . . .
O4B O -0.27748(15) 0.14408(14) 0.01422(13) 0.0150(4) Uani 1 1 d . . . . .
C1B C 0.2290(2) -0.0127(2) 0.23224(19) 0.0156(6) Uani 1 1 d . . . . .
C2B C 0.1963(2) 0.0320(2) 0.14335(19) 0.0131(6) Uani 1 1 d . . . . .
C3B C 0.2664(2) 0.0630(2) 0.06056(19) 0.0148(6) Uani 1 1 d . . . . .
H3B H 0.3383 0.0557 0.0608 0.018 Uiso 1 1 calc R U . . .
C4B C 0.2347(2) 0.10524(19) -0.02484(19) 0.0138(6) Uani 1 1 d . . . . .
H4B H 0.2849 0.1252 -0.0807 0.017 Uiso 1 1 calc R U . . .
C5B C 0.1305(2) 0.11707(19) -0.02619(18) 0.0126(6) Uani 1 1 d . . . . .
C6B C 0.0643(2) 0.15931(19) -0.09495(19) 0.0126(6) Uani 1 1 d . . . . .
C7B C 0.0863(2) 0.2005(2) -0.19129(19) 0.0136(6) Uani 1 1 d . . . . .
C8B C -0.1191(2) 0.19287(19) -0.09946(19) 0.0129(6) Uani 1 1 d . . . . .
C9B C -0.0426(2) 0.15457(19) -0.04751(19) 0.0131(6) Uani 1 1 d . . . . .
C10B C -0.0464(2) 0.10690(19) 0.05248(18) 0.0127(6) Uani 1 1 d . . . . .
C11B C -0.1222(2) 0.0825(2) 0.13309(19) 0.0141(6) Uani 1 1 d . . . . .
H11B H -0.1941 0.0957 0.1312 0.017 Uiso 1 1 calc R U . . .
C12B C -0.0926(2) 0.0377(2) 0.21872(19) 0.0153(6) Uani 1 1 d . . . . .
H12B H -0.1454 0.0207 0.2737 0.018 Uiso 1 1 calc R U . . .
C13B C 0.0109(2) 0.0183(2) 0.22443(18) 0.0129(6) Uani 1 1 d . . . . .
C14B C 0.0421(2) -0.0261(2) 0.3146(2) 0.0168(6) Uani 1 1 d . . . . .
C15B C 0.0890(2) 0.04498(19) 0.14344(19) 0.0132(6) Uani 1 1 d . . . . .
C16B C 0.0590(2) 0.08704(19) 0.05933(19) 0.0120(6) Uani 1 1 d . . . . .
C17B C 0.1861(2) 0.2080(2) -0.25947(19) 0.0151(6) Uani 1 1 d . . . . .
C18B C 0.3577(2) 0.1910(2) -0.3105(2) 0.0190(6) Uani 1 1 d . . . . .
C19B C 0.3183(2) 0.2377(2) -0.3851(2) 0.0222(7) Uani 1 1 d . . . . .
H19B H 0.3568 0.2591 -0.4473 0.027 Uiso 1 1 calc R U . . .
C20B C 0.2077(2) 0.2486(2) -0.3522(2) 0.0222(7) Uani 1 1 d . . . . .
H20B H 0.1576 0.2789 -0.3886 0.027 Uiso 1 1 calc R U . . .
C21B C -0.2306(2) 0.1897(2) -0.07410(19) 0.0144(6) Uani 1 1 d . . . . .
C22B C -0.3017(2) 0.2203(2) -0.1287(2) 0.0162(6) Uani 1 1 d . . . . .
H22B H -0.2892 0.2539 -0.1921 0.019 Uiso 1 1 calc R U . . .
C23B C -0.3974(2) 0.1926(2) -0.0731(2) 0.0182(6) Uani 1 1 d . . . . .
H23B H -0.4615 0.2031 -0.0919 0.022 Uiso 1 1 calc R U . . .
C24B C -0.3793(2) 0.1479(2) 0.0122(2) 0.0184(6) Uani 1 1 d . . . . .
C25B C 0.1830(2) -0.0843(2) 0.4005(2) 0.0191(6) Uani 1 1 d . . . . .
H25C H 0.1216 -0.0728 0.4550 0.023 Uiso 1 1 calc R U . . .
H25D H 0.2367 -0.0483 0.4057 0.023 Uiso 1 1 calc R U . . .
C26B C 0.2284(2) -0.1976(2) 0.4057(2) 0.0213(7) Uani 1 1 d . . . . .
H26C H 0.2912 -0.2081 0.3522 0.026 Uiso 1 1 calc R U . . .
H26D H 0.2523 -0.2205 0.4652 0.026 Uiso 1 1 calc R U . . .
C27B C 0.1536(2) -0.2642(2) 0.4028(2) 0.0210(7) Uani 1 1 d . . . . .
H27C H 0.1313 -0.2435 0.3425 0.025 Uiso 1 1 calc R U . . .
H27D H 0.0900 -0.2535 0.4556 0.025 Uiso 1 1 calc R U . . .
C28B C 0.2029(3) -0.3762(2) 0.4109(2) 0.0259(7) Uani 1 1 d . . . . .
H28C H 0.2659 -0.3871 0.3576 0.031 Uiso 1 1 calc R U . . .
H28D H 0.2263 -0.3967 0.4708 0.031 Uiso 1 1 calc R U . . .
C29B C 0.1277(3) -0.4425(2) 0.4094(3) 0.0358(9) Uani 1 1 d . . . . .
H29C H 0.1105 -0.4272 0.3467 0.043 Uiso 1 1 calc R U . . .
H29D H 0.0615 -0.4262 0.4582 0.043 Uiso 1 1 calc R U . . .
C30B C 0.1728(3) -0.5549(3) 0.4281(3) 0.0441(10) Uani 1 1 d . . . . .
H30D H 0.2391 -0.5713 0.3807 0.066 Uiso 1 1 calc R U . . .
H30E H 0.1225 -0.5945 0.4240 0.066 Uiso 1 1 calc R U . . .
H30F H 0.1860 -0.5713 0.4918 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1A C18A 1.856(3) . ?
Br2A C24A 1.852(3) . ?
N1A C14A 1.406(4) . ?
N1A C1A 1.407(3) . ?
N1A C25A 1.481(4) . ?
N2A N3A 1.311(3) . ?
N2A C8A 1.364(4) . ?
N3A C7A 1.363(4) . ?
O1A C18A 1.361(3) . ?
O1A C17A 1.376(4) . ?
O2A C24A 1.361(3) . ?
O2A C21A 1.373(3) . ?
O3A C1A 1.217(3) . ?
O4A C14A 1.218(3) . ?
C1A C2A 1.480(4) . ?
C2A C3A 1.382(4) . ?
C2A C15A 1.410(4) . ?
C3A C4A 1.419(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(4) . ?
C4A H4A 0.9500 . ?
C5A C16A 1.411(4) . ?
C5A C6A 1.482(4) . ?
C6A C7A 1.403(4) . ?
C6A C9A 1.425(4) . ?
C7A C17A 1.455(4) . ?
C8A C9A 1.400(4) . ?
C8A C21A 1.454(4) . ?
C9A C10A 1.487(4) . ?
C10A C11A 1.389(4) . ?
C10A C16A 1.409(4) . ?
C11A C12A 1.418(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(4) . ?
C12A H12A 0.9500 . ?
C13A C15A 1.412(4) . ?
C13A C14A 1.483(4) . ?
C15A C16A 1.392(4) . ?
C17A C20A 1.357(4) . ?
C18A C19A 1.339(4) . ?
C19A C20A 1.417(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.354(4) . ?
C22A C23A 1.422(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.347(4) . ?
C23A H23A 0.9500 . ?
C25A C26A 1.526(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.529(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.524(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.527(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.519(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Br1B C18B 1.850(3) . ?
Br2B C24B 1.850(3) . ?
N1B C1B 1.405(4) . ?
N1B C14B 1.405(4) . ?
N1B C25B 1.480(3) . ?
N2B N3B 1.303(3) . ?
N2B C7B 1.365(3) . ?
N3B C8B 1.363(3) . ?
O1B C14B 1.219(3) . ?
O2B C1B 1.213(3) . ?
O3B C18B 1.372(3) . ?
O3B C17B 1.378(3) . ?
O4B C24B 1.368(3) . ?
O4B C21B 1.379(3) . ?
C1B C2B 1.477(4) . ?
C2B C3B 1.382(4) . ?
C2B C15B 1.413(4) . ?
C3B C4B 1.420(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(4) . ?
C4B H4B 0.9500 . ?
C5B C16B 1.414(4) . ?
C5B C6B 1.483(4) . ?
C6B C7B 1.403(4) . ?
C6B C9B 1.425(4) . ?
C7B C17B 1.450(4) . ?
C8B C9B 1.400(4) . ?
C8B C21B 1.451(4) . ?
C9B C10B 1.488(4) . ?
C10B C11B 1.379(4) . ?
C10B C16B 1.410(4) . ?
C11B C12B 1.417(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.379(4) . ?
C12B H12B 0.9500 . ?
C13B C15B 1.408(4) . ?
C13B C14B 1.485(4) . ?
C15B C16B 1.392(4) . ?
C17B C20B 1.354(4) . ?
C18B C19B 1.343(4) . ?
C19B C20B 1.413(4) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.362(4) . ?
C22B C23B 1.412(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.353(4) . ?
C23B H23B 0.9500 . ?
C25B C26B 1.528(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.519(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.522(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.513(5) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.521(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 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
C14A N1A C1A 125.7(2) . . ?
C14A N1A C25A 118.1(2) . . ?
C1A N1A C25A 116.1(2) . . ?
N3A N2A C8A 121.5(2) . . ?
N2A N3A C7A 121.0(2) . . ?
C18A O1A C17A 105.7(2) . . ?
C24A O2A C21A 105.8(2) . . ?
O3A C1A N1A 120.7(3) . . ?
O3A C1A C2A 122.5(3) . . ?
N1A C1A C2A 116.8(3) . . ?
C3A C2A C15A 118.7(3) . . ?
C3A C2A C1A 122.5(3) . . ?
C15A C2A C1A 118.9(2) . . ?
C2A C3A C4A 122.5(3) . . ?
C2A C3A H3A 118.8 . . ?
C4A C3A H3A 118.8 . . ?
C5A C4A C3A 119.2(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C16A 118.1(3) . . ?
C4A C5A C6A 137.0(3) . . ?
C16A C5A C6A 104.9(2) . . ?
C7A C6A C9A 117.8(3) . . ?
C7A C6A C5A 133.9(3) . . ?
C9A C6A C5A 108.3(2) . . ?
N3A C7A C6A 121.1(3) . . ?
N3A C7A C17A 109.3(2) . . ?
C6A C7A C17A 129.6(3) . . ?
N2A C8A C9A 121.1(3) . . ?
N2A C8A C21A 109.7(3) . . ?
C9A C8A C21A 129.2(3) . . ?
C8A C9A C6A 117.5(2) . . ?
C8A C9A C10A 134.1(3) . . ?
C6A C9A C10A 108.4(2) . . ?
C11A C10A C16A 117.5(3) . . ?
C11A C10A C9A 137.8(3) . . ?
C16A C10A C9A 104.7(2) . . ?
C10A C11A C12A 119.7(3) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C13A C12A C11A 122.0(3) . . ?
C13A C12A H12A 119.0 . . ?
C11A C12A H12A 119.0 . . ?
C12A C13A C15A 119.0(3) . . ?
C12A C13A C14A 122.1(2) . . ?
C15A C13A C14A 118.9(3) . . ?
O4A C14A N1A 120.8(3) . . ?
O4A C14A C13A 122.7(3) . . ?
N1A C14A C13A 116.6(2) . . ?
C16A C15A C2A 118.5(2) . . ?
C16A C15A C13A 118.4(3) . . ?
C2A C15A C13A 123.1(3) . . ?
C15A C16A C10A 123.3(2) . . ?
C15A C16A C5A 123.0(3) . . ?
C10A C16A C5A 113.7(3) . . ?
C20A C17A O1A 109.2(2) . . ?
C20A C17A C7A 130.3(3) . . ?
O1A C17A C7A 120.4(2) . . ?
C19A C18A O1A 112.2(3) . . ?
C19A C18A Br1A 132.1(2) . . ?
O1A C18A Br1A 115.7(2) . . ?
C18A C19A C20A 105.3(3) . . ?
C18A C19A H19A 127.4 . . ?
C20A C19A H19A 127.4 . . ?
C17A C20A C19A 107.7(3) . . ?
C17A C20A H20A 126.2 . . ?
C19A C20A H20A 126.2 . . ?
C22A C21A O2A 110.0(2) . . ?
C22A C21A C8A 131.2(3) . . ?
O2A C21A C8A 118.8(3) . . ?
C21A C22A C23A 106.9(3) . . ?
C21A C22A H22A 126.5 . . ?
C23A C22A H22A 126.5 . . ?
C24A C23A C22A 105.7(3) . . ?
C24A C23A H23A 127.2 . . ?
C22A C23A H23A 127.2 . . ?
C23A C24A O2A 111.6(3) . . ?
C23A C24A Br2A 133.3(2) . . ?
O2A C24A Br2A 115.1(2) . . ?
N1A C25A C26A 111.9(2) . . ?
N1A C25A H25A 109.2 . . ?
C26A C25A H25A 109.2 . . ?
N1A C25A H25B 109.2 . . ?
C26A C25A H25B 109.2 . . ?
H25A C25A H25B 107.9 . . ?
C25A C26A C27A 114.5(3) . . ?
C25A C26A H26A 108.6 . . ?
C27A C26A H26A 108.6 . . ?
C25A C26A H26B 108.6 . . ?
C27A C26A H26B 108.6 . . ?
H26A C26A H26B 107.6 . . ?
C28A C27A C26A 113.4(3) . . ?
C28A C27A H27A 108.9 . . ?
C26A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
C26A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A C29A 113.7(3) . . ?
C27A C28A H28A 108.8 . . ?
C29A C28A H28A 108.8 . . ?
C27A C28A H28B 108.8 . . ?
C29A C28A H28B 108.8 . . ?
H28A C28A H28B 107.7 . . ?
C30A C29A C28A 113.4(3) . . ?
C30A C29A H29A 108.9 . . ?
C28A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C28A C29A H29B 108.9 . . ?
H29A C29A H29B 107.7 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C1B N1B C14B 125.9(2) . . ?
C1B N1B C25B 116.4(2) . . ?
C14B N1B C25B 117.6(2) . . ?
N3B N2B C7B 121.4(2) . . ?
N2B N3B C8B 122.0(2) . . ?
C18B O3B C17B 105.9(2) . . ?
C24B O4B C21B 105.6(2) . . ?
O2B C1B N1B 120.7(2) . . ?
O2B C1B C2B 122.5(3) . . ?
N1B C1B C2B 116.8(2) . . ?
C3B C2B C15B 118.8(2) . . ?
C3B C2B C1B 122.5(3) . . ?
C15B C2B C1B 118.7(2) . . ?
C2B C3B C4B 122.2(3) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
C5B C4B C3B 119.6(3) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C16B 117.7(2) . . ?
C4B C5B C6B 137.5(3) . . ?
C16B C5B C6B 104.7(2) . . ?
C7B C6B C9B 117.8(2) . . ?
C7B C6B C5B 133.6(3) . . ?
C9B C6B C5B 108.6(2) . . ?
N2B C7B C6B 120.3(3) . . ?
N2B C7B C17B 109.2(2) . . ?
C6B C7B C17B 130.5(3) . . ?
N3B C8B C9B 120.1(3) . . ?
N3B C8B C21B 109.3(2) . . ?
C9B C8B C21B 130.6(3) . . ?
C8B C9B C6B 118.0(2) . . ?
C8B C9B C10B 133.8(3) . . ?
C6B C9B C10B 108.2(2) . . ?
C11B C10B C16B 117.9(2) . . ?
C11B C10B C9B 137.3(3) . . ?
C16B C10B C9B 104.8(2) . . ?
C10B C11B C12B 119.8(3) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C13B C12B C11B 121.8(3) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C15B 119.2(2) . . ?
C12B C13B C14B 122.0(3) . . ?
C15B C13B C14B 118.7(3) . . ?
O1B C14B N1B 121.3(2) . . ?
O1B C14B C13B 122.2(3) . . ?
N1B C14B C13B 116.5(2) . . ?
C16B C15B C13B 118.3(3) . . ?
C16B C15B C2B 118.3(3) . . ?
C13B C15B C2B 123.3(2) . . ?
C15B C16B C10B 123.0(3) . . ?
C15B C16B C5B 123.3(3) . . ?
C10B C16B C5B 113.7(2) . . ?
C20B C17B O3B 109.4(3) . . ?
C20B C17B C7B 130.7(3) . . ?
O3B C17B C7B 119.9(2) . . ?
C19B C18B O3B 111.1(3) . . ?
C19B C18B Br1B 133.6(2) . . ?
O3B C18B Br1B 115.21(19) . . ?
C18B C19B C20B 106.0(3) . . ?
C18B C19B H19B 127.0 . . ?
C20B C19B H19B 127.0 . . ?
C17B C20B C19B 107.6(3) . . ?
C17B C20B H20B 126.2 . . ?
C19B C20B H20B 126.2 . . ?
C22B C21B O4B 109.9(2) . . ?
C22B C21B C8B 129.3(3) . . ?
O4B C21B C8B 120.6(2) . . ?
C21B C22B C23B 107.1(2) . . ?
C21B C22B H22B 126.4 . . ?
C23B C22B H22B 126.4 . . ?
C24B C23B C22B 106.1(3) . . ?
C24B C23B H23B 127.0 . . ?
C22B C23B H23B 127.0 . . ?
C23B C24B O4B 111.4(3) . . ?
C23B C24B Br2B 132.1(2) . . ?
O4B C24B Br2B 116.49(19) . . ?
N1B C25B C26B 112.8(2) . . ?
N1B C25B H25C 109.0 . . ?
C26B C25B H25C 109.0 . . ?
N1B C25B H25D 109.0 . . ?
C26B C25B H25D 109.0 . . ?
H25C C25B H25D 107.8 . . ?
C27B C26B C25B 115.4(2) . . ?
C27B C26B H26C 108.4 . . ?
C25B C26B H26C 108.4 . . ?
C27B C26B H26D 108.4 . . ?
C25B C26B H26D 108.4 . . ?
H26C C26B H26D 107.5 . . ?
C26B C27B C28B 112.7(3) . . ?
C26B C27B H27C 109.1 . . ?
C28B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
C28B C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
C29B C28B C27B 112.6(3) . . ?
C29B C28B H28C 109.1 . . ?
C27B C28B H28C 109.1 . . ?
C29B C28B H28D 109.1 . . ?
C27B C28B H28D 109.1 . . ?
H28C C28B H28D 107.8 . . ?
C28B C29B C30B 112.6(3) . . ?
C28B C29B H29C 109.1 . . ?
C30B C29B H29C 109.1 . . ?
C28B C29B H29D 109.1 . . ?
C30B C29B H29D 109.1 . . ?
H29C C29B H29D 107.8 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8A N2A N3A C7A 0.0(4) . . . . ?
C14A N1A C1A O3A 178.6(3) . . . . ?
C25A N1A C1A O3A 0.5(4) . . . . ?
C14A N1A C1A C2A -0.9(4) . . . . ?
C25A N1A C1A C2A -179.0(2) . . . . ?
O3A C1A C2A C3A 0.4(4) . . . . ?
N1A C1A C2A C3A 179.9(2) . . . . ?
O3A C1A C2A C15A -179.9(3) . . . . ?
N1A C1A C2A C15A -0.4(4) . . . . ?
C15A C2A C3A C4A 0.3(4) . . . . ?
C1A C2A C3A C4A 179.9(3) . . . . ?
C2A C3A C4A C5A -0.8(4) . . . . ?
C3A C4A C5A C16A 0.8(4) . . . . ?
C3A C4A C5A C6A 178.8(3) . . . . ?
C4A C5A C6A C7A 0.3(5) . . . . ?
C16A C5A C6A C7A 178.4(3) . . . . ?
C4A C5A C6A C9A -178.6(3) . . . . ?
C16A C5A C6A C9A -0.4(3) . . . . ?
N2A N3A C7A C6A 0.0(4) . . . . ?
N2A N3A C7A C17A -179.6(2) . . . . ?
C9A C6A C7A N3A -0.2(4) . . . . ?
C5A C6A C7A N3A -178.9(3) . . . . ?
C9A C6A C7A C17A 179.4(3) . . . . ?
C5A C6A C7A C17A 0.7(5) . . . . ?
N3A N2A C8A C9A 0.1(4) . . . . ?
N3A N2A C8A C21A 178.7(2) . . . . ?
N2A C8A C9A C6A -0.2(4) . . . . ?
C21A C8A C9A C6A -178.6(3) . . . . ?
N2A C8A C9A C10A 178.4(3) . . . . ?
C21A C8A C9A C10A 0.1(5) . . . . ?
C7A C6A C9A C8A 0.2(4) . . . . ?
C5A C6A C9A C8A 179.3(2) . . . . ?
C7A C6A C9A C10A -178.7(2) . . . . ?
C5A C6A C9A C10A 0.3(3) . . . . ?
C8A C9A C10A C11A 0.4(6) . . . . ?
C6A C9A C10A C11A 179.1(3) . . . . ?
C8A C9A C10A C16A -178.8(3) . . . . ?
C6A C9A C10A C16A -0.1(3) . . . . ?
C16A C10A C11A C12A 0.1(4) . . . . ?
C9A C10A C11A C12A -179.0(3) . . . . ?
C10A C11A C12A C13A -0.3(4) . . . . ?
C11A C12A C13A C15A 0.5(4) . . . . ?
C11A C12A C13A C14A 179.4(2) . . . . ?
C1A N1A C14A O4A -177.4(3) . . . . ?
C25A N1A C14A O4A 0.6(4) . . . . ?
C1A N1A C14A C13A 1.9(4) . . . . ?
C25A N1A C14A C13A 179.9(2) . . . . ?
C12A C13A C14A O4A -1.1(4) . . . . ?
C15A C13A C14A O4A 177.8(3) . . . . ?
C12A C13A C14A N1A 179.6(2) . . . . ?
C15A C13A C14A N1A -1.5(4) . . . . ?
C3A C2A C15A C16A 0.1(4) . . . . ?
C1A C2A C15A C16A -179.5(2) . . . . ?
C3A C2A C15A C13A -179.6(3) . . . . ?
C1A C2A C15A C13A 0.7(4) . . . . ?
C12A C13A C15A C16A -0.5(4) . . . . ?
C14A C13A C15A C16A -179.5(2) . . . . ?
C12A C13A C15A C2A 179.2(3) . . . . ?
C14A C13A C15A C2A 0.3(4) . . . . ?
C2A C15A C16A C10A -179.4(2) . . . . ?
C13A C15A C16A C10A 0.4(4) . . . . ?
C2A C15A C16A C5A 0.0(4) . . . . ?
C13A C15A C16A C5A 179.7(2) . . . . ?
C11A C10A C16A C15A -0.2(4) . . . . ?
C9A C10A C16A C15A 179.2(2) . . . . ?
C11A C10A C16A C5A -179.6(2) . . . . ?
C9A C10A C16A C5A -0.2(3) . . . . ?
C4A C5A C16A C15A -0.5(4) . . . . ?
C6A C5A C16A C15A -179.0(2) . . . . ?
C4A C5A C16A C10A 178.9(2) . . . . ?
C6A C5A C16A C10A 0.4(3) . . . . ?
C18A O1A C17A C20A -0.4(3) . . . . ?
C18A O1A C17A C7A -179.7(2) . . . . ?
N3A C7A C17A C20A 4.8(4) . . . . ?
C6A C7A C17A C20A -174.9(3) . . . . ?
N3A C7A C17A O1A -176.0(2) . . . . ?
C6A C7A C17A O1A 4.3(4) . . . . ?
C17A O1A C18A C19A 0.2(3) . . . . ?
C17A O1A C18A Br1A 179.72(19) . . . . ?
O1A C18A C19A C20A 0.0(4) . . . . ?
Br1A C18A C19A C20A -179.4(2) . . . . ?
O1A C17A C20A C19A 0.4(3) . . . . ?
C7A C17A C20A C19A 179.6(3) . . . . ?
C18A C19A C20A C17A -0.2(3) . . . . ?
C24A O2A C21A C22A -0.4(3) . . . . ?
C24A O2A C21A C8A 179.9(2) . . . . ?
N2A C8A C21A C22A -7.5(4) . . . . ?
C9A C8A C21A C22A 171.0(3) . . . . ?
N2A C8A C21A O2A 172.2(2) . . . . ?
C9A C8A C21A O2A -9.3(4) . . . . ?
O2A C21A C22A C23A 0.7(3) . . . . ?
C8A C21A C22A C23A -179.6(3) . . . . ?
C21A C22A C23A C24A -0.7(3) . . . . ?
C22A C23A C24A O2A 0.5(3) . . . . ?
C22A C23A C24A Br2A -179.9(2) . . . . ?
C21A O2A C24A C23A -0.1(3) . . . . ?
C21A O2A C24A Br2A -179.81(18) . . . . ?
C14A N1A C25A C26A 99.4(3) . . . . ?
C1A N1A C25A C26A -82.4(3) . . . . ?
N1A C25A C26A C27A -69.9(3) . . . . ?
C25A C26A C27A C28A 173.2(2) . . . . ?
C26A C27A C28A C29A 178.6(3) . . . . ?
C27A C28A C29A C30A 175.1(3) . . . . ?
C7B N2B N3B C8B -0.9(4) . . . . ?
C14B N1B C1B O2B 176.7(3) . . . . ?
C25B N1B C1B O2B 1.1(4) . . . . ?
C14B N1B C1B C2B -3.4(4) . . . . ?
C25B N1B C1B C2B -179.0(2) . . . . ?
O2B C1B C2B C3B -0.1(4) . . . . ?
N1B C1B C2B C3B -179.9(2) . . . . ?
O2B C1B C2B C15B -179.1(3) . . . . ?
N1B C1B C2B C15B 1.0(4) . . . . ?
C15B C2B C3B C4B -1.4(4) . . . . ?
C1B C2B C3B C4B 179.5(2) . . . . ?
C2B C3B C4B C5B 0.5(4) . . . . ?
C3B C4B C5B C16B 0.7(4) . . . . ?
C3B C4B C5B C6B 177.1(3) . . . . ?
C4B C5B C6B C7B 4.2(5) . . . . ?
C16B C5B C6B C7B -179.1(3) . . . . ?
C4B C5B C6B C9B -175.6(3) . . . . ?
C16B C5B C6B C9B 1.2(3) . . . . ?
N3B N2B C7B C6B -5.0(4) . . . . ?
N3B N2B C7B C17B 175.2(2) . . . . ?
C9B C6B C7B N2B 5.8(4) . . . . ?
C5B C6B C7B N2B -173.9(3) . . . . ?
C9B C6B C7B C17B -174.5(3) . . . . ?
C5B C6B C7B C17B 5.9(5) . . . . ?
N2B N3B C8B C9B 5.8(4) . . . . ?
N2B N3B C8B C21B -172.4(2) . . . . ?
N3B C8B C9B C6B -4.6(4) . . . . ?
C21B C8B C9B C6B 173.2(3) . . . . ?
N3B C8B C9B C10B 175.3(3) . . . . ?
C21B C8B C9B C10B -7.0(5) . . . . ?
C7B C6B C9B C8B -1.1(4) . . . . ?
C5B C6B C9B C8B 178.7(2) . . . . ?
C7B C6B C9B C10B 179.0(2) . . . . ?
C5B C6B C9B C10B -1.2(3) . . . . ?
C8B C9B C10B C11B -1.2(6) . . . . ?
C6B C9B C10B C11B 178.7(3) . . . . ?
C8B C9B C10B C16B -179.1(3) . . . . ?
C6B C9B C10B C16B 0.8(3) . . . . ?
C16B C10B C11B C12B -0.8(4) . . . . ?
C9B C10B C11B C12B -178.5(3) . . . . ?
C10B C11B C12B C13B 0.6(4) . . . . ?
C11B C12B C13B C15B 0.9(4) . . . . ?
C11B C12B C13B C14B 178.3(2) . . . . ?
C1B N1B C14B O1B -176.2(3) . . . . ?
C25B N1B C14B O1B -0.6(4) . . . . ?
C1B N1B C14B C13B 3.8(4) . . . . ?
C25B N1B C14B C13B 179.4(2) . . . . ?
C12B C13B C14B O1B 0.7(4) . . . . ?
C15B C13B C14B O1B 178.2(3) . . . . ?
C12B C13B C14B N1B -179.3(2) . . . . ?
C15B C13B C14B N1B -1.9(4) . . . . ?
C12B C13B C15B C16B -2.2(4) . . . . ?
C14B C13B C15B C16B -179.7(2) . . . . ?
C12B C13B C15B C2B 177.3(3) . . . . ?
C14B C13B C15B C2B -0.2(4) . . . . ?
C3B C2B C15B C16B 1.0(4) . . . . ?
C1B C2B C15B C16B -179.9(2) . . . . ?
C3B C2B C15B C13B -178.4(2) . . . . ?
C1B C2B C15B C13B 0.7(4) . . . . ?
C13B C15B C16B C10B 2.0(4) . . . . ?
C2B C15B C16B C10B -177.5(2) . . . . ?
C13B C15B C16B C5B 179.7(2) . . . . ?
C2B C15B C16B C5B 0.2(4) . . . . ?
C11B C10B C16B C15B -0.5(4) . . . . ?
C9B C10B C16B C15B 177.9(2) . . . . ?
C11B C10B C16B C5B -178.4(2) . . . . ?
C9B C10B C16B C5B 0.0(3) . . . . ?
C4B C5B C16B C15B -1.1(4) . . . . ?
C6B C5B C16B C15B -178.6(2) . . . . ?
C4B C5B C16B C10B 176.8(2) . . . . ?
C6B C5B C16B C10B -0.7(3) . . . . ?
C18B O3B C17B C20B 0.3(3) . . . . ?
C18B O3B C17B C7B -178.8(2) . . . . ?
N2B C7B C17B C20B 0.5(4) . . . . ?
C6B C7B C17B C20B -179.2(3) . . . . ?
N2B C7B C17B O3B 179.4(2) . . . . ?
C6B C7B C17B O3B -0.3(4) . . . . ?
C17B O3B C18B C19B -0.3(3) . . . . ?
C17B O3B C18B Br1B -178.31(18) . . . . ?
O3B C18B C19B C20B 0.1(3) . . . . ?
Br1B C18B C19B C20B 177.7(2) . . . . ?
O3B C17B C20B C19B -0.2(3) . . . . ?
C7B C17B C20B C19B 178.8(3) . . . . ?
C18B C19B C20B C17B 0.1(3) . . . . ?
C24B O4B C21B C22B -0.2(3) . . . . ?
C24B O4B C21B C8B -175.8(2) . . . . ?
N3B C8B C21B C22B 3.9(4) . . . . ?
C9B C8B C21B C22B -174.0(3) . . . . ?
N3B C8B C21B O4B 178.6(2) . . . . ?
C9B C8B C21B O4B 0.7(4) . . . . ?
O4B C21B C22B C23B -0.4(3) . . . . ?
C8B C21B C22B C23B 174.8(3) . . . . ?
C21B C22B C23B C24B 0.7(3) . . . . ?
C22B C23B C24B O4B -0.9(3) . . . . ?
C22B C23B C24B Br2B 179.5(2) . . . . ?
C21B O4B C24B C23B 0.7(3) . . . . ?
C21B O4B C24B Br2B -179.66(18) . . . . ?
C1B N1B C25B C26B -83.9(3) . . . . ?
C14B N1B C25B C26B 100.1(3) . . . . ?
N1B C25B C26B C27B -61.2(3) . . . . ?
C25B C26B C27B C28B -178.5(2) . . . . ?
C26B C27B C28B C29B 179.1(3) . . . . ?
C27B C28B C29B C30B -173.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19A H19A O1B 0.95 2.35 3.194(4) 147.1 2_557
C26B H26C Br1B 0.99 3.06 3.822(3) 134.7 2_655
C19A H19A O1B 0.95 2.35 3.194(4) 147.1 2_557
C26B H26C Br1B 0.99 3.06 3.822(3) 134.7 2_655

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.101

_shelxl_version_number           2014/6

