# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_exp_945
_database_code_depnum_ccdc_archive 'CCDC 1485942'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H24 Br2, C9 H12'
_chemical_formula_sum            'C53 H36 Br2'
_chemical_formula_weight         832.64
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   8.3886(7)
_cell_length_b                   9.0069(8)
_cell_length_c                   14.5283(13)
_cell_angle_alpha                76.634(8)
_cell_angle_beta                 89.729(7)
_cell_angle_gamma                64.661(8)
_cell_volume                     959.66(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.6900
_cell_measurement_theta_min      2.5810
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystallisation from 2,4,6-trimethylbenzene'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7107
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.6929
_diffrn_measured_fraction_theta_max 0.9629
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   15.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   11.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00    8.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   90.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360   57.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   84.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  178.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   88.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360   38.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -47.00   21.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  -38.0000   60.0000 68
;
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0470382000
_diffrn_orient_matrix_UB_12      0.0519569000
_diffrn_orient_matrix_UB_13      -0.0448765000
_diffrn_orient_matrix_UB_21      0.0385900000
_diffrn_orient_matrix_UB_22      -0.0707347000
_diffrn_orient_matrix_UB_23      -0.0199860000
_diffrn_orient_matrix_UB_31      -0.0717812000
_diffrn_orient_matrix_UB_32      -0.0202663000
_diffrn_orient_matrix_UB_33      0.0115756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3714
_reflns_number_total             5001
_reflns_odcompleteness_completeness 79.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0950P)²+0.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54563(8) 0.74540(8) 0.93228(6) 0.0559(4) Uani 1 1 d . . .
Br2 Br 0.74441(8) 0.14969(7) 0.44945(6) 0.0540(4) Uani 1 1 d . . .
C1 C 0.6528(15) 0.6655(17) 0.2972(9) 0.032(3) Uani 1 1 d U . .
C2 C 0.6382(15) 0.7915(15) 0.3425(10) 0.035(3) Uani 1 1 d U . .
C3 C 0.5095(16) 0.9568(17) 0.3011(10) 0.038(3) Uani 1 1 d U . .
H3 H 0.5000 1.0470 0.3252 0.045 Uiso 1 1 calc R . .
C4 C 0.3954(18) 0.9834(19) 0.2225(11) 0.048(4) Uani 1 1 d U . .
H4 H 0.3066 1.0929 0.1981 0.057 Uiso 1 1 calc R . .
C5 C 0.4038(18) 0.859(2) 0.1776(12) 0.056(4) Uani 1 1 d U . .
H5 H 0.3264 0.8851 0.1244 0.067 Uiso 1 1 calc R . .
C6 C 0.5324(18) 0.6961(19) 0.2160(12) 0.050(4) Uani 1 1 d U . .
H6 H 0.5419 0.6075 0.1904 0.060 Uiso 1 1 calc R . .
C7 C 0.7943(17) 0.4846(18) 0.3551(11) 0.047(4) Uani 1 1 d U . .
H7 H 0.8046 0.3911 0.3281 0.057 Uiso 1 1 calc R . .
C8 C 0.9628(17) 0.5175(19) 0.3525(11) 0.047(4) Uani 1 1 d U . .
C9 C 1.1242(19) 0.421(2) 0.3187(12) 0.059(4) Uani 1 1 d U . .
H9 H 1.1383 0.3312 0.2925 0.071 Uiso 1 1 calc R . .
C10 C 1.2601(18) 0.468(2) 0.3273(13) 0.064(4) Uani 1 1 d U . .
H10 H 1.3655 0.4162 0.3015 0.077 Uiso 1 1 calc R . .
C11 C 1.240(2) 0.593(3) 0.3742(15) 0.084(6) Uani 1 1 d U . .
H11 H 1.3381 0.6135 0.3839 0.100 Uiso 1 1 calc R . .
C12 C 1.0813(17) 0.6905(18) 0.4074(10) 0.051(3) Uani 1 1 d U . .
H12 H 1.0695 0.7770 0.4356 0.061 Uiso 1 1 calc R . .
C13 C 0.9470(17) 0.6502(17) 0.3958(10) 0.043(3) Uani 1 1 d U . .
C14 C 0.7588(17) 0.7304(18) 0.4241(11) 0.043(4) Uani 1 1 d U . .
H14 H 0.7434 0.8226 0.4535 0.051 Uiso 1 1 calc R . .
C15 C 0.7314(15) 0.5876(14) 0.4955(10) 0.028(3) Uani 1 1 d U . .
C16 C 0.7472(14) 0.4677(15) 0.4546(9) 0.031(3) Uani 1 1 d U . .
C17 C 0.7254(16) 0.3271(16) 0.5092(11) 0.036(3) Uani 1 1 d U . .
C18 C 0.6862(16) 0.3145(16) 0.6001(11) 0.037(3) Uani 1 1 d U . .
C19 C 0.6378(16) 0.1885(15) 0.6577(10) 0.038(3) Uani 1 1 d U . .
H19 H 0.6252 0.1123 0.6282 0.046 Uiso 1 1 calc R . .
C20 C 0.6098(17) 0.1724(15) 0.7497(9) 0.034(3) Uani 1 1 d U . .
H20 H 0.5973 0.0784 0.7849 0.041 Uiso 1 1 calc R . .
C21 C 0.5997(16) 0.3051(17) 0.7919(10) 0.037(3) Uani 1 1 d U . .
C22 C 0.6276(15) 0.4444(15) 0.7364(11) 0.035(3) Uani 1 1 d U . .
C23 C 0.6688(15) 0.4509(15) 0.6411(10) 0.031(3) Uani 1 1 d U . .
C24 C 0.6956(16) 0.5882(15) 0.5877(11) 0.035(3) Uani 1 1 d U . .
C25 C 0.679(2) 0.717(2) 0.6367(13) 0.057(4) Uani 1 1 d U . .
H25 H 0.7054 0.8036 0.6044 0.068 Uiso 1 1 calc R . .
C26 C 0.6276(18) 0.7227(18) 0.7245(10) 0.043(3) Uani 1 1 d U . .
H26 H 0.6015 0.8177 0.7475 0.052 Uiso 1 1 calc R . .
C27 C 0.6160(16) 0.5787(16) 0.7788(10) 0.033(3) Uani 1 1 d U . .
C28 C 0.5723(17) 0.5683(17) 0.8758(11) 0.038(3) Uani 1 1 d U . .
C29 C 0.5397(16) 0.4418(16) 0.9281(10) 0.034(3) Uani 1 1 d U . .
C30 C 0.5600(15) 0.2920(17) 0.8890(11) 0.038(3) Uani 1 1 d U . .
C31 C 0.5244(15) 0.1619(14) 0.9545(10) 0.030(3) Uani 1 1 d U . .
H31 H 0.5330 0.0677 0.9286 0.036 Uiso 1 1 calc R . .
C32 C 0.6637(15) 0.1078(16) 1.0469(9) 0.034(3) Uani 1 1 d U . .
C33 C 0.7931(18) -0.053(2) 1.0846(12) 0.049(4) Uani 1 1 d U . .
H33 H 0.8096 -0.1378 1.0542 0.059 Uiso 1 1 calc R . .
C34 C 0.899(2) -0.091(2) 1.1659(13) 0.059(5) Uani 1 1 d U . .
H34 H 0.9811 -0.2006 1.1953 0.071 Uiso 1 1 calc R . .
C35 C 0.8742(19) 0.045(2) 1.2009(12) 0.055(4) Uani 1 1 d U . .
H35 H 0.9496 0.0259 1.2534 0.065 Uiso 1 1 calc R . .
C36 C 0.7418(17) 0.2106(18) 1.1625(11) 0.047(3) Uani 1 1 d U . .
H36 H 0.7241 0.2963 1.1926 0.056 Uiso 1 1 calc R . .
C37 C 0.6438(17) 0.2429(17) 1.0836(11) 0.037(3) Uani 1 1 d U . .
C38 C 0.4965(15) 0.4039(15) 1.0330(9) 0.035(3) Uani 1 1 d U . .
H38 H 0.4823 0.4959 1.0624 0.042 Uiso 1 1 calc R . .
C39 C 0.3262(17) 0.3887(17) 1.0247(10) 0.040(3) Uani 1 1 d U . .
C40 C 0.169(2) 0.479(2) 1.0570(13) 0.064(5) Uani 1 1 d U . .
H40 H 0.1591 0.5618 1.0876 0.077 Uiso 1 1 calc R . .
C41 C 0.023(2) 0.446(2) 1.0441(15) 0.076(5) Uani 1 1 d U . .
H41 H -0.0874 0.5178 1.0588 0.091 Uiso 1 1 calc R . .
C42 C 0.0382(17) 0.314(2) 1.0112(12) 0.067(4) Uani 1 1 d U . .
H42 H -0.0540 0.2830 1.0111 0.080 Uiso 1 1 calc R . .
C43 C 0.1955(17) 0.2268(19) 0.9773(12) 0.060(4) Uani 1 1 d U . .
H43 H 0.2050 0.1428 0.9476 0.072 Uiso 1 1 calc R . .
C44 C 0.3436(15) 0.2610(17) 0.9866(10) 0.042(3) Uani 1 1 d U . .
C1S C 1.162(2) -0.094(3) 0.6483(15) 0.123(7) Uani 1 1 d DU . .
H1S H 1.1708 -0.1926 0.6340 0.148 Uiso 1 1 calc R . .
C2S C 1.1988(18) 0.0272(18) 0.5863(11) 0.089(4) Uani 1 1 d DU . .
C3S C 1.1849(18) 0.1776(19) 0.6071(12) 0.105(5) Uani 1 1 d DU . .
H3S H 1.2157 0.2510 0.5629 0.126 Uiso 1 1 calc R . .
C4S C 1.1259(15) 0.2205(17) 0.6927(11) 0.097(4) Uani 1 1 d DU . .
C5S C 1.0835(16) 0.1023(19) 0.7553(11) 0.106(4) Uani 1 1 d DU . .
H5S H 1.0380 0.1255 0.8116 0.127 Uiso 1 1 calc R . .
C6S C 1.109(2) -0.053(2) 0.7346(15) 0.095(5) Uani 1 1 d DU . .
C7S C 1.065(3) -0.186(3) 0.8010(17) 0.191(11) Uani 1 1 d DU . .
H7SA H 1.0301 -0.1516 0.8586 0.287 Uiso 1 1 calc R . .
H7SB H 1.1686 -0.2932 0.8157 0.287 Uiso 1 1 calc R . .
H7SC H 0.9706 -0.1955 0.7704 0.287 Uiso 1 1 calc R . .
C8S C 1.2519(14) -0.0139(17) 0.4974(9) 0.086(4) Uani 1 1 d DU . .
H8SA H 1.2740 0.0751 0.4577 0.129 Uiso 1 1 calc R . .
H8SB H 1.1590 -0.0253 0.4658 0.129 Uiso 1 1 calc R . .
H8SC H 1.3580 -0.1189 0.5094 0.129 Uiso 1 1 calc R . .
C9S C 1.1038(17) 0.3854(18) 0.7110(13) 0.123(6) Uani 1 1 d DU . .
H9SA H 1.1411 0.4460 0.6589 0.184 Uiso 1 1 calc R . .
H9SB H 1.1747 0.3628 0.7688 0.184 Uiso 1 1 calc R . .
H9SC H 0.9813 0.4527 0.7171 0.184 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C28 1.888(13) . ?
Br2 C17 1.937(12) . ?
C1 C2 1.400(17) . ?
C1 C6 1.452(17) . ?
C1 C7 1.578(18) . ?
C2 C3 1.400(17) . ?
C2 C14 1.403(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.562(19) . ?
C7 C16 1.49(2) . ?
C8 C9 1.420(19) . ?
C8 C13 1.433(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.40(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.40(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.40(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(19) . ?
C13 C14 1.529(18) . ?
C14 H14 0.9800 . ?
C14 C15 1.555(18) . ?
C15 C16 1.308(17) . ?
C15 C24 1.372(19) . ?
C16 C17 1.414(19) . ?
C17 C18 1.35(2) . ?
C18 C19 1.451(17) . ?
C18 C23 1.438(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.341(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.437(17) . ?
C21 C22 1.435(19) . ?
C21 C30 1.437(19) . ?
C22 C23 1.419(8) . ?
C22 C27 1.448(16) . ?
C23 C24 1.406(17) . ?
C24 C25 1.450(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(18) . ?
C27 C28 1.45(2) . ?
C28 C29 1.347(19) . ?
C29 C30 1.526(17) . ?
C29 C38 1.559(18) . ?
C30 C31 1.466(17) . ?
C31 H31 0.9800 . ?
C31 C32 1.622(16) . ?
C31 C44 1.530(17) . ?
C32 C33 1.366(18) . ?
C32 C37 1.385(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.41(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.313(18) . ?
C37 C38 1.467(18) . ?
C38 H38 0.9800 . ?
C38 C39 1.500(18) . ?
C39 C40 1.369(19) . ?
C39 C44 1.342(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.40(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.34(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(19) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(17) . ?
C1S H1S 0.9300 . ?
C1S C2S 1.391(17) . ?
C1S C6S 1.404(15) . ?
C2S C3S 1.412(15) . ?
C2S C8S 1.442(15) . ?
C3S H3S 0.9300 . ?
C3S C4S 1.411(15) . ?
C4S C5S 1.401(15) . ?
C4S C9S 1.502(14) . ?
C5S H5S 0.9300 . ?
C5S C6S 1.425(16) . ?
C6S C7S 1.524(18) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 123.2(12) . . ?
C2 C1 C7 111.3(11) . . ?
C6 C1 C7 124.8(12) . . ?
C1 C2 C3 117.0(12) . . ?
C1 C2 C14 113.5(12) . . ?
C3 C2 C14 129.5(12) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(12) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 117.3 . . ?
C5 C4 C3 125.4(13) . . ?
C5 C4 H4 117.3 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.8(13) . . ?
C6 C5 H5 121.6 . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.7(14) . . ?
C5 C6 H6 120.6 . . ?
C1 C7 H7 114.4 . . ?
C8 C7 C1 99.4(11) . . ?
C8 C7 H7 114.4 . . ?
C16 C7 C1 105.5(11) . . ?
C16 C7 H7 114.4 . . ?
C16 C7 C8 107.3(11) . . ?
C9 C8 C7 125.5(15) . . ?
C9 C8 C13 121.0(14) . . ?
C13 C8 C7 113.3(12) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 C8 115.5(16) . . ?
C10 C9 H9 122.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.7(15) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 122.2 . . ?
C13 C12 C11 115.5(15) . . ?
C13 C12 H12 122.2 . . ?
C8 C13 C14 108.6(12) . . ?
C12 C13 C8 123.0(13) . . ?
C12 C13 C14 128.5(14) . . ?
C2 C14 C13 108.6(12) . . ?
C2 C14 H14 110.6 . . ?
C2 C14 C15 109.3(11) . . ?
C13 C14 H14 110.6 . . ?
C13 C14 C15 107.2(11) . . ?
C15 C14 H14 110.6 . . ?
C16 C15 C14 110.0(12) . . ?
C16 C15 C24 125.3(12) . . ?
C24 C15 C14 124.7(11) . . ?
C15 C16 C7 118.0(12) . . ?
C15 C16 C17 117.7(12) . . ?
C17 C16 C7 124.2(11) . . ?
C16 C17 Br2 118.5(10) . . ?
C18 C17 Br2 118.9(11) . . ?
C18 C17 C16 122.6(12) . . ?
C17 C18 C19 126.8(12) . . ?
C17 C18 C23 117.2(13) . . ?
C23 C18 C19 115.5(13) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 C18 125.7(12) . . ?
C20 C19 H19 117.2 . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.8(12) . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 119.5(12) . . ?
C22 C21 C30 122.9(13) . . ?
C30 C21 C20 117.6(13) . . ?
C21 C22 C27 119.4(14) . . ?
C23 C22 C21 121.0(8) . . ?
C23 C22 C27 119.6(10) . . ?
C22 C23 C18 119.6(9) . . ?
C24 C23 C18 120.2(14) . . ?
C24 C23 C22 120.3(9) . . ?
C15 C24 C23 116.9(12) . . ?
C15 C24 C25 127.5(13) . . ?
C23 C24 C25 115.5(14) . . ?
C24 C25 H25 116.7 . . ?
C26 C25 C24 126.6(16) . . ?
C26 C25 H25 116.7 . . ?
C25 C26 H26 121.8 . . ?
C25 C26 C27 116.4(13) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 C22 120.8(13) . . ?
C26 C27 C28 120.8(12) . . ?
C28 C27 C22 118.0(13) . . ?
C27 C28 Br1 119.5(11) . . ?
C29 C28 Br1 116.8(11) . . ?
C29 C28 C27 123.5(12) . . ?
C28 C29 C30 120.6(13) . . ?
C28 C29 C38 131.7(12) . . ?
C30 C29 C38 107.4(11) . . ?
C21 C30 C29 115.3(13) . . ?
C21 C30 C31 129.9(13) . . ?
C31 C30 C29 114.7(12) . . ?
C30 C31 H31 114.8 . . ?
C30 C31 C32 102.4(10) . . ?
C30 C31 C44 104.5(10) . . ?
C32 C31 H31 114.8 . . ?
C44 C31 H31 114.8 . . ?
C44 C31 C32 104.0(11) . . ?
C33 C32 C31 124.6(11) . . ?
C33 C32 C37 122.0(12) . . ?
C37 C32 C31 113.4(11) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(14) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 122.4 . . ?
C35 C34 C33 115.2(16) . . ?
C35 C34 H34 122.4 . . ?
C34 C35 H35 118.0 . . ?
C34 C35 C36 124.0(14) . . ?
C36 C35 H35 118.0 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(15) . . ?
C37 C36 H36 120.5 . . ?
C32 C37 C38 113.2(12) . . ?
C36 C37 C32 118.1(14) . . ?
C36 C37 C38 128.2(13) . . ?
C29 C38 H38 111.3 . . ?
C37 C38 C29 106.5(10) . . ?
C37 C38 H38 111.3 . . ?
C37 C38 C39 112.2(11) . . ?
C39 C38 C29 103.9(11) . . ?
C39 C38 H38 111.3 . . ?
C40 C39 C38 127.8(14) . . ?
C44 C39 C38 112.3(11) . . ?
C44 C39 C40 119.7(14) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(18) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(16) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 121.2 . . ?
C41 C42 C43 117.5(15) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(15) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C31 117.1(11) . . ?
C39 C44 C43 118.9(13) . . ?
C43 C44 C31 123.9(13) . . ?
C2S C1S H1S 123.2 . . ?
C2S C1S C6S 114(2) . . ?
C6S C1S H1S 123.2 . . ?
C1S C2S C3S 123.7(18) . . ?
C1S C2S C8S 113.7(14) . . ?
C3S C2S C8S 122.6(16) . . ?
C2S C3S H3S 118.8 . . ?
C4S C3S C2S 122.3(15) . . ?
C4S C3S H3S 118.8 . . ?
C3S C4S C9S 121.3(15) . . ?
C5S C4S C3S 114.9(13) . . ?
C5S C4S C9S 123.7(15) . . ?
C4S C5S H5S 119.4 . . ?
C4S C5S C6S 121.3(16) . . ?
C6S C5S H5S 119.4 . . ?
C1S C6S C5S 124(2) . . ?
C1S C6S C7S 112.8(17) . . ?
C5S C6S C7S 123(2) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2S C8S H8SA 109.5 . . ?
C2S C8S H8SB 109.5 . . ?
C2S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C4S C9S H9SA 109.5 . . ?
C4S C9S H9SB 109.5 . . ?
C4S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 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
Br1 C28 C29 C30 -179.2(8) . . . . ?
Br1 C28 C29 C38 -6(2) . . . . ?
Br2 C17 C18 C19 -6.7(18) . . . . ?
Br2 C17 C18 C23 -178.4(8) . . . . ?
C1 C2 C3 C4 5.0(18) . . . . ?
C1 C2 C14 C13 58.8(15) . . . . ?
C1 C2 C14 C15 -57.8(14) . . . . ?
C1 C7 C8 C9 -125.0(15) . . . . ?
C1 C7 C8 C13 60.0(15) . . . . ?
C1 C7 C16 C15 -53.5(14) . . . . ?
C1 C7 C16 C17 129.1(12) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
C2 C1 C7 C8 -60.9(14) . . . . ?
C2 C1 C7 C16 50.1(14) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C14 C15 C16 56.2(13) . . . . ?
C2 C14 C15 C24 -123.7(14) . . . . ?
C3 C2 C14 C13 -120.8(16) . . . . ?
C3 C2 C14 C15 122.6(15) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C6 C1 C2 C3 -5.5(19) . . . . ?
C6 C1 C2 C14 174.8(13) . . . . ?
C6 C1 C7 C8 128.4(14) . . . . ?
C6 C1 C7 C16 -120.6(14) . . . . ?
C7 C1 C2 C3 -176.5(12) . . . . ?
C7 C1 C2 C14 3.9(16) . . . . ?
C7 C1 C6 C5 173.8(15) . . . . ?
C7 C8 C9 C10 -177.1(15) . . . . ?
C7 C8 C13 C12 175.0(14) . . . . ?
C7 C8 C13 C14 -5.0(18) . . . . ?
C7 C16 C17 Br2 -3.6(17) . . . . ?
C7 C16 C17 C18 178.6(12) . . . . ?
C8 C7 C16 C15 51.8(15) . . . . ?
C8 C7 C16 C17 -125.5(13) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C8 C13 C14 C2 -58.0(16) . . . . ?
C8 C13 C14 C15 60.0(15) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C9 C8 C13 C14 179.8(14) . . . . ?
C9 C10 C11 C12 -6(3) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C12 C13 C14 179.9(14) . . . . ?
C12 C13 C14 C2 122.1(16) . . . . ?
C12 C13 C14 C15 -120.0(17) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C13 C14 C15 C16 -61.3(14) . . . . ?
C13 C14 C15 C24 118.8(13) . . . . ?
C14 C2 C3 C4 -175.4(15) . . . . ?
C14 C15 C16 C7 2.7(15) . . . . ?
C14 C15 C16 C17 -179.7(10) . . . . ?
C14 C15 C24 C23 177.9(11) . . . . ?
C14 C15 C24 C25 -1(2) . . . . ?
C15 C16 C17 Br2 179.0(9) . . . . ?
C15 C16 C17 C18 1.2(19) . . . . ?
C15 C24 C25 C26 173.5(15) . . . . ?
C16 C7 C8 C9 125.4(15) . . . . ?
C16 C7 C8 C13 -49.5(16) . . . . ?
C16 C15 C24 C23 -2(2) . . . . ?
C16 C15 C24 C25 179.3(13) . . . . ?
C16 C17 C18 C19 171.0(12) . . . . ?
C16 C17 C18 C23 -0.7(19) . . . . ?
C17 C18 C19 C20 175.8(14) . . . . ?
C17 C18 C23 C22 179.9(9) . . . . ?
C17 C18 C23 C24 -1.2(19) . . . . ?
C18 C19 C20 C21 10(2) . . . . ?
C18 C23 C24 C15 2.4(19) . . . . ?
C18 C23 C24 C25 -178.7(11) . . . . ?
C19 C18 C23 C22 7.3(13) . . . . ?
C19 C18 C23 C24 -173.8(12) . . . . ?
C19 C20 C21 C22 -2.8(18) . . . . ?
C19 C20 C21 C30 176.7(12) . . . . ?
C20 C21 C22 C23 -1.5(15) . . . . ?
C20 C21 C22 C27 179.5(10) . . . . ?
C20 C21 C30 C29 -176.4(10) . . . . ?
C20 C21 C30 C31 -0.9(19) . . . . ?
C21 C22 C23 C18 -1.1(10) . . . . ?
C21 C22 C23 C24 180.0(16) . . . . ?
C21 C22 C27 C26 -174.6(12) . . . . ?
C21 C22 C27 C28 -1.4(18) . . . . ?
C21 C30 C31 C32 127.4(14) . . . . ?
C21 C30 C31 C44 -124.4(14) . . . . ?
C22 C21 C30 C29 3.0(18) . . . . ?
C22 C21 C30 C31 178.5(11) . . . . ?
C22 C23 C24 C15 -178.7(9) . . . . ?
C22 C23 C24 C25 0.2(15) . . . . ?
C22 C27 C28 Br1 -177.3(8) . . . . ?
C22 C27 C28 C29 -1(2) . . . . ?
C23 C18 C19 C20 -12.4(19) . . . . ?
C23 C22 C27 C26 6.4(14) . . . . ?
C23 C22 C27 C28 179.6(9) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C24 C15 C16 C7 -177.3(13) . . . . ?
C24 C15 C16 C17 0.2(19) . . . . ?
C24 C25 C26 C27 10(2) . . . . ?
C25 C26 C27 C22 -10.5(19) . . . . ?
C25 C26 C27 C28 176.5(13) . . . . ?
C26 C27 C28 Br1 -4.1(16) . . . . ?
C26 C27 C28 C29 172.3(13) . . . . ?
C27 C22 C23 C18 177.9(14) . . . . ?
C27 C22 C23 C24 -1.0(10) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C27 C28 C29 C38 178.0(12) . . . . ?
C28 C29 C30 C21 -5.2(18) . . . . ?
C28 C29 C30 C31 178.6(11) . . . . ?
C28 C29 C38 C37 -116.1(16) . . . . ?
C28 C29 C38 C39 125.4(15) . . . . ?
C29 C30 C31 C32 -57.0(11) . . . . ?
C29 C30 C31 C44 51.2(13) . . . . ?
C29 C38 C39 C40 -123.7(15) . . . . ?
C29 C38 C39 C44 61.5(15) . . . . ?
C30 C21 C22 C23 179.1(9) . . . . ?
C30 C21 C22 C27 0.1(19) . . . . ?
C30 C29 C38 C37 58.2(13) . . . . ?
C30 C29 C38 C39 -60.3(12) . . . . ?
C30 C31 C32 C33 -120.9(15) . . . . ?
C30 C31 C32 C37 57.0(13) . . . . ?
C30 C31 C44 C39 -54.9(16) . . . . ?
C30 C31 C44 C43 124.3(15) . . . . ?
C31 C32 C33 C34 -176.0(14) . . . . ?
C31 C32 C37 C36 175.3(12) . . . . ?
C31 C32 C37 C38 2.3(16) . . . . ?
C32 C31 C44 C39 52.0(15) . . . . ?
C32 C31 C44 C43 -128.7(14) . . . . ?
C32 C33 C34 C35 -5(2) . . . . ?
C32 C37 C38 C29 -61.1(14) . . . . ?
C32 C37 C38 C39 51.9(16) . . . . ?
C33 C32 C37 C36 -7(2) . . . . ?
C33 C32 C37 C38 -179.8(14) . . . . ?
C33 C34 C35 C36 5(3) . . . . ?
C34 C35 C36 C37 -6(3) . . . . ?
C35 C36 C37 C32 6(2) . . . . ?
C35 C36 C37 C38 178.1(15) . . . . ?
C36 C37 C38 C29 126.8(15) . . . . ?
C36 C37 C38 C39 -120.2(16) . . . . ?
C37 C32 C33 C34 6(2) . . . . ?
C37 C38 C39 C40 121.6(16) . . . . ?
C37 C38 C39 C44 -53.2(17) . . . . ?
C38 C29 C30 C21 179.7(11) . . . . ?
C38 C29 C30 C31 3.5(14) . . . . ?
C38 C39 C40 C41 -179.1(16) . . . . ?
C38 C39 C44 C31 -3.0(18) . . . . ?
C38 C39 C44 C43 177.7(13) . . . . ?
C39 C40 C41 C42 8(3) . . . . ?
C40 C39 C44 C31 -178.2(12) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C40 C41 C42 C43 -9(3) . . . . ?
C41 C42 C43 C44 7(2) . . . . ?
C42 C43 C44 C31 177.0(13) . . . . ?
C42 C43 C44 C39 -4(2) . . . . ?
C44 C31 C32 C33 130.6(15) . . . . ?
C44 C31 C32 C37 -51.5(13) . . . . ?
C44 C39 C40 C41 -5(2) . . . . ?
C1S C2S C3S C4S -2(2) . . . . ?
C2S C1S C6S C5S 4(2) . . . . ?
C2S C1S C6S C7S 179.1(19) . . . . ?
C2S C3S C4S C5S 0.4(18) . . . . ?
C2S C3S C4S C9S -177.0(12) . . . . ?
C3S C4S C5S C6S 3.3(17) . . . . ?
C4S C5S C6S C1S -5.8(19) . . . . ?
C4S C5S C6S C7S 179.6(14) . . . . ?
C6S C1S C2S C3S 0(2) . . . . ?
C6S C1S C2S C8S -179.5(10) . . . . ?
C8S C2S C3S C4S 177.3(12) . . . . ?
C9S C4S C5S C6S -179.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_abs1
_database_code_depnum_ccdc_archive 'CCDC 1486665'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C221 H140 Br8 N4 O8'
_chemical_formula_weight         3618.65

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0874(6)
_cell_length_b                   15.5471(12)
_cell_length_c                   22.686(2)
_cell_angle_alpha                70.666(7)
_cell_angle_beta                 88.978(8)
_cell_angle_gamma                67.069(6)
_cell_volume                     3978.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7965
_cell_measurement_theta_min      2.6021
_cell_measurement_theta_max      33.4955

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1672
_exptl_crystal_size_mid          0.0858
_exptl_crystal_size_min          0.0226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1838
_exptl_absorpt_coefficient_mu    2.085

_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
		model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33893
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1589
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.37
_reflns_number_total             15642
_reflns_number_gt                7584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15642
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.10291(5) -0.06431(4) 0.91364(3) 0.03138(16) Uani 1 1 d . A 1
C1 C 0.8867(4) -0.2891(3) 0.7042(2) 0.0187(12) Uani 1 1 d . A 1
N1S N 1.4103(9) -0.1781(9) 0.8758(6) 0.080(3) Uani 0.70 1 d PU B 1
O1S O 1.4063(9) -0.2398(8) 0.9258(5) 0.209(4) Uani 1 1 d U B 1
C1S C 1.3530(7) -0.1846(8) 0.8234(6) 0.087(3) Uani 1 1 d . B 1
Br2 Br 0.84862(4) -0.18512(4) 0.57211(3) 0.02934(16) Uani 1 1 d . A 1
C2 C 1.2091(4) 0.1591(3) 0.6402(3) 0.0294(14) Uani 1 1 d . A 1
H2A H 1.1878 0.1695 0.5987 0.035 Uiso 1 1 calc R A 1
O2S O 1.4242(9) -0.1100(9) 0.8670(6) 0.155(4) Uani 0.70 1 d PU B 1
C2S C 1.3130(7) -0.2607(7) 0.8388(5) 0.071(3) Uani 1 1 d . B 1
H2SA H 1.3212 -0.3046 0.8797 0.086 Uiso 1 1 calc R B 1
N2S N 1.2801(6) -0.5203(6) 0.9396(5) 0.086(2) Uani 1 1 d . C 1
Br3 Br 0.79897(5) 0.12506(4) 0.91009(3) 0.03004(15) Uani 1 1 d . D 1
C3 C 0.6586(4) -0.3610(3) 0.7180(3) 0.0260(13) Uani 1 1 d . A 1
H3A H 0.6373 -0.3478 0.6759 0.031 Uiso 1 1 calc R A 1
O3S O 1.2929(7) -0.5430(7) 0.9946(4) 0.182(4) Uani 1 1 d . C 1
C3S C 1.2645(7) -0.2642(7) 0.7914(7) 0.100(4) Uani 1 1 d . B 1
H3SA H 1.2352 -0.3118 0.7975 0.120 Uiso 1 1 calc R B 1
N3S N 1.330(3) -0.266(2) 0.8986(16) 0.118(9) Uani 0.30 1 d PDU E 2
Br4 Br 0.54070(5) -0.08610(4) 0.61797(3) 0.02984(16) Uani 1 1 d . D 1
C4 C 0.8544(4) -0.3686(3) 0.6953(2) 0.0238(13) Uani 1 1 d . A 1
H4A H 0.8311 -0.3551 0.6512 0.029 Uiso 1 1 calc R A 1
O4S O 1.1929(7) -0.4804(5) 0.9058(4) 0.141(3) Uani 1 1 d . C 1
C4S C 1.2554(6) -0.1971(7) 0.7312(5) 0.085(3) Uani 1 1 d . B 1
H4SA H 1.2183 -0.2004 0.6979 0.102 Uiso 1 1 calc R B 1
C5 C 1.0186(4) -0.1950(4) 0.8627(2) 0.0207(13) Uani 1 1 d . A 1
H5A H 1.0412 -0.2088 0.9046 0.025 Uiso 1 1 calc R A 1
C5S C 1.2949(6) -0.1323(6) 0.7196(4) 0.063(2) Uani 1 1 d . B 1
H5SA H 1.2894 -0.0908 0.6784 0.076 Uiso 1 1 calc R B 1
O5S O 1.307(2) -0.320(2) 0.9412(16) 0.208(13) Uani 0.30 1 d PDU E 2
C6 C 1.1069(4) -0.6199(4) 0.7299(3) 0.0325(15) Uani 1 1 d . A 1
H6A H 1.1462 -0.6650 0.7105 0.039 Uiso 1 1 calc R A 1
C6S C 1.3491(7) -0.1225(6) 0.7708(6) 0.080(3) Uani 1 1 d . B 1
H6SA H 1.3780 -0.0747 0.7650 0.096 Uiso 1 1 calc R B 1
C7 C 0.6175(4) -0.3887(4) 0.8236(3) 0.0313(15) Uani 1 1 d . A 1
H7A H 0.5680 -0.3947 0.8530 0.038 Uiso 1 1 calc R A 1
C7S C 1.3829(8) -0.5499(6) 0.9098(4) 0.090(3) Uani 1 1 d U C 1
C8 C 1.3149(5) 0.1510(4) 0.6587(3) 0.0366(15) Uani 1 1 d U A 1
H8A H 1.3638 0.1572 0.6290 0.044 Uiso 1 1 calc R A 1
C8S C 1.4797(6) -0.5772(5) 0.9450(4) 0.076(2) Uani 1 1 d U C 1
H8SA H 1.4783 -0.5721 0.9847 0.091 Uiso 1 1 calc R C 1
C9 C 0.7975(4) -0.3945(4) 0.7999(2) 0.0218(12) Uani 1 1 d U A 1
C9S C 1.5828(8) -0.6132(7) 0.9225(5) 0.124(3) Uani 1 1 d U C 1
H9SA H 1.6518 -0.6381 0.9464 0.149 Uiso 1 1 calc R C 1
C10 C 1.0176(4) 0.1615(3) 0.6744(2) 0.0191(12) Uani 1 1 d U A 1
H10A H 0.9945 0.1743 0.6304 0.023 Uiso 1 1 calc R A 1
C10S C 1.5694(8) -0.6071(7) 0.8573(5) 0.120(3) Uani 1 1 d U C 1
H10B H 1.6338 -0.6273 0.8384 0.143 Uiso 1 1 calc R C 1
C11 C 1.1365(4) 0.1512(3) 0.6853(2) 0.0205(12) Uani 1 1 d U A 1
C11S C 1.4773(8) -0.5766(7) 0.8251(5) 0.122(3) Uani 1 1 d U C 1
H11A H 1.4750 -0.5734 0.7834 0.147 Uiso 1 1 calc R C 1
C12 C 1.2766(4) 0.1241(4) 0.7646(2) 0.0258(13) Uani 1 1 d U A 1
H12A H 1.2998 0.1113 0.8062 0.031 Uiso 1 1 calc R A 1
C12S C 1.3725(7) -0.5457(6) 0.8531(4) 0.092(3) Uani 1 1 d U C 1
H12B H 1.3030 -0.5245 0.8307 0.111 Uiso 1 1 calc R C 1
C13 C 1.0810(4) 0.1268(3) 0.7894(2) 0.0186(12) Uani 1 1 d . A 1
H13A H 1.1055 0.1138 0.8332 0.022 Uiso 1 1 calc R A 1
C13S C 0.9766(13) -0.5343(15) 0.4891(8) 0.081(6) Uani 0.50 1 d PDU . 2
C14 C 0.9182(4) -0.4061(3) 0.8125(2) 0.0193(12) Uani 1 1 d U A 1
H14B H 0.9414 -0.4203 0.8568 0.023 Uiso 1 1 calc R A 1
C14S C 1.0560(14) -0.5833(13) 0.5381(8) 0.038(5) Uani 0.50 1 d PDU . 2
H14A H 1.0753 -0.6528 0.5608 0.046 Uiso 0.50 1 d PR . 2
C15 C 0.9436(4) 0.2440(3) 0.6971(2) 0.0160(12) Uani 1 1 d U A 1
C15S C 1.1107(13) -0.5471(13) 0.5567(8) 0.085(5) Uani 0.50 1 d PDU . 2
H15A H 1.1746 -0.5864 0.5884 0.102 Uiso 0.50 1 d PR . 2
C16 C 0.7240(4) -0.4019(3) 0.8434(2) 0.0242(13) Uani 1 1 d U A 1
H16B H 0.7453 -0.4157 0.8855 0.029 Uiso 1 1 calc R A 1
C16S C 1.081(2) -0.4504(16) 0.5345(12) 0.097(9) Uani 0.50 1 d PDU . 2
H16A H 1.1171 -0.4177 0.5504 0.117 Uiso 0.50 1 d PR . 2
C17 C 1.0495(4) 0.0465(3) 0.7821(2) 0.0162(12) Uani 1 1 d U A 1
C17S C 1.0043(10) -0.3816(9) 0.4864(6) 0.038(3) Uani 0.50 1 d PDU . 2
H17A H 0.9841 -0.3113 0.4665 0.046 Uiso 0.50 1 d PR . 2
C18 C 1.0815(4) -0.5731(4) 0.8218(3) 0.0253(13) Uani 1 1 d U A 1
H18B H 1.1029 -0.5868 0.8639 0.030 Uiso 1 1 calc R A 1
C18S C 0.954(3) -0.435(2) 0.4718(15) 0.125(14) Uani 0.50 1 d PDU . 2
H18A H 0.8915 -0.3937 0.4393 0.150 Uiso 0.50 1 d PR . 2
C19 C 1.1700(4) 0.1334(3) 0.7469(2) 0.0188(12) Uani 1 1 d U A 1
C19S C 0.9085(18) -0.5759(14) 0.4622(11) 0.074(7) Uani 0.50 1 d PDU . 2
H19A H 0.8563 -0.5210 0.4281 0.111 Uiso 0.50 1 d PR . 2
H19B H 0.9569 -0.6258 0.4465 0.111 Uiso 0.50 1 d PR . 2
H19C H 0.8683 -0.6042 0.4931 0.111 Uiso 0.50 1 d PR . 2
C20 C 1.3469(4) 0.1343(4) 0.7191(3) 0.0372(17) Uani 1 1 d . A 1
H20A H 1.4175 0.1295 0.7302 0.045 Uiso 1 1 calc R A 1
C20S C 1.1802(9) -0.3774(8) 0.6849(6) 0.107(5) Uani 0.70 1 d P F 1
H20B H 1.1410 -0.4196 0.7004 0.160 Uiso 0.70 1 calc PR F 1
H20C H 1.1369 -0.3223 0.6479 0.160 Uiso 0.70 1 calc PR F 1
H20D H 1.1915 -0.3527 0.7167 0.160 Uiso 0.70 1 calc PR F 1
C21 C 0.7922(4) 0.3962(4) 0.6936(3) 0.0275(14) Uani 1 1 d . A 1
H21A H 0.7306 0.4539 0.6710 0.033 Uiso 1 1 calc R A 1
C21S C 1.2899(9) -0.4353(9) 0.6690(6) 0.048(3) Uani 0.70 1 d PU F 1
C22 C 0.9570(4) -0.4672(3) 0.7253(2) 0.0210(12) Uani 1 1 d . A 1
C22S C 1.3621(5) -0.3774(5) 0.6434(3) 0.0508(18) Uani 1 1 d . F 1
H22A H 1.3383 -0.3091 0.6343 0.061 Uiso 1 1 calc R F 1
C23 C 0.9146(4) -0.1347(3) 0.6716(2) 0.0152(12) Uani 1 1 d . A 1
C23S C 1.4663(4) -0.4379(5) 0.6354(3) 0.0369(15) Uani 1 1 d . F 1
H23A H 1.5184 -0.4115 0.6207 0.044 Uiso 1 1 calc R F 1
C24 C 0.8228(4) 0.3768(4) 0.7559(3) 0.0267(14) Uani 1 1 d . A 1
H24A H 0.7813 0.4208 0.7755 0.032 Uiso 1 1 calc R A 1
C24S C 1.4930(6) -0.5359(5) 0.6487(4) 0.070(2) Uani 1 1 d D F 1
H24B H 1.5675 -0.5736 0.6470 0.084 Uiso 1 1 calc R F 1
C25 C 1.0170(4) -0.1065(3) 0.8159(2) 0.0158(12) Uani 1 1 d . A 1
C25S C 1.4316(10) -0.5848(10) 0.6634(6) 0.073(4) Uani 0.70 1 d PDU F 1
H25A H 1.4537 -0.6499 0.6645 0.087 Uiso 0.70 1 calc PR F 1
C26 C 0.9219(4) -0.3089(3) 0.7675(2) 0.0191(12) Uani 1 1 d . A 1
C26S C 1.3358(11) -0.5339(9) 0.6767(6) 0.069(4) Uani 0.70 1 d PD F 1
H26A H 1.2924 -0.5691 0.6936 0.083 Uiso 0.70 1 calc PR F 1
C27 C 0.8525(4) 0.3307(3) 0.6644(2) 0.0229(13) Uani 1 1 d . A 1
H27A H 0.8315 0.3451 0.6222 0.027 Uiso 1 1 calc R A 1
C27S C 1.4165(16) -0.6734(14) 0.7039(10) 0.051(6) Uani 0.30 1 d PU G 2
H27B H 1.4921 -0.7195 0.7059 0.077 Uiso 0.30 1 calc PR G 2
H27C H 1.3697 -0.6738 0.6720 0.077 Uiso 0.30 1 calc PR G 2
H27D H 1.3902 -0.6929 0.7439 0.077 Uiso 0.30 1 calc PR G 2
C28 C 0.9905(4) -0.4869(4) 0.7879(2) 0.0221(13) Uani 1 1 d . A 1
C28S C 1.278(2) -0.388(2) 0.6621(14) 0.048(3) Uani 0.30 1 d P G 2
H28B H 1.2058 -0.3366 0.6596 0.058 Uiso 0.30 1 d PR G 2
C29 C 0.9434(4) 0.0170(4) 0.6402(2) 0.0200(13) Uani 1 1 d . A 1
H29A H 0.9423 0.0737 0.6085 0.024 Uiso 1 1 calc R A 1
C29S C 1.413(3) -0.570(3) 0.6881(15) 0.073(4) Uani 0.30 1 d P G 2
C30 C 0.9763(4) 0.2252(3) 0.7603(2) 0.0183(12) Uani 1 1 d . A 1
C30S C 1.295(3) -0.494(2) 0.6871(15) 0.069(4) Uani 0.30 1 d PU G 2
H30A H 1.2369 -0.5135 0.7012 0.083 Uiso 0.30 1 calc PR G 2
C31 C 0.7643(4) -0.3748(3) 0.7373(2) 0.0213(12) Uani 1 1 d . A 1
C32 C 0.9529(4) -0.2437(3) 0.7840(2) 0.0165(12) Uani 1 1 d . A 1
C33 C 0.9787(4) 0.0006(3) 0.7034(2) 0.0178(12) Uani 1 1 d . A 1
C34 C 1.1404(4) -0.6389(4) 0.7916(3) 0.0315(15) Uani 1 1 d . A 1
H34A H 1.2030 -0.6963 0.8135 0.038 Uiso 1 1 calc R A 1
C35 C 0.5833(4) -0.3670(4) 0.7616(3) 0.0299(14) Uani 1 1 d . A 1
H35A H 0.5109 -0.3564 0.7490 0.036 Uiso 1 1 calc R A 1
C36 C 0.9881(4) -0.2591(3) 0.8474(2) 0.0174(12) Uani 1 1 d . A 1
H36A H 0.9901 -0.3158 0.8795 0.021 Uiso 1 1 calc R A 1
C37 C 1.0127(4) 0.0652(3) 0.7198(2) 0.0152(12) Uani 1 1 d . A 1
C38 C 0.9162(4) 0.2907(3) 0.7897(2) 0.0219(13) Uani 1 1 d . A 1
H38A H 0.9378 0.2776 0.8317 0.026 Uiso 1 1 calc R A 1
C39 C 0.9494(4) -0.1551(3) 0.7355(2) 0.0155(12) Uani 1 1 d . A 1
C40 C 0.9807(4) -0.0866(3) 0.7516(2) 0.0145(12) Uani 1 1 d . A 1
C41 C 0.8857(4) -0.2050(3) 0.6576(2) 0.0160(12) Uani 1 1 d . A 1
C42 C 1.0501(4) -0.0382(4) 0.8287(2) 0.0198(13) Uani 1 1 d . A 1
C43 C 1.0134(4) -0.5327(4) 0.6958(3) 0.0270(13) Uani 1 1 d . A 1
H43A H 0.9903 -0.5198 0.6541 0.032 Uiso 1 1 calc R A 1
C44 C 0.9118(4) -0.0454(3) 0.6244(2) 0.0178(12) Uani 1 1 d . A 1
H44A H 0.8878 -0.0308 0.5825 0.021 Uiso 1 1 calc R A 1
C45 C 0.3400(5) 0.4199(5) 0.4848(3) 0.0445(18) Uani 1 1 d . D 1
H45A H 0.2933 0.4870 0.4751 0.053 Uiso 1 1 calc R D 1
C46 C 1.0715(5) -0.3200(5) 1.0476(3) 0.0383(17) Uani 1 1 d . D 1
H46A H 1.1441 -0.3426 1.0665 0.046 Uiso 1 1 calc R D 1
C47 C 0.8892(4) -0.1912(4) 1.0105(2) 0.0235(13) Uani 1 1 d . D 1
C48 C 0.5204(4) -0.1501(4) 1.0724(3) 0.0325(15) Uani 1 1 d . D 1
H48A H 0.4625 -0.1667 1.0892 0.039 Uiso 1 1 calc R D 1
C49 C 0.6623(4) -0.1493(4) 0.8178(2) 0.0203(13) Uani 1 1 d . D 1
H49A H 0.6621 -0.2080 0.8464 0.024 Uiso 1 1 calc R D 1
C50 C 0.6997(4) 0.1770(4) 0.7072(2) 0.0199(13) Uani 1 1 d . D 1
H50A H 0.7013 0.2349 0.6782 0.024 Uiso 1 1 calc R D 1
C51 C 0.6651(4) -0.1681(3) 1.0061(2) 0.0211(13) Uani 1 1 d . D 1
C52 C 0.7602(4) 0.0394(4) 0.8807(2) 0.0194(13) Uani 1 1 d . D 1
C53 C 0.7295(4) 0.0758(4) 0.4634(2) 0.0320(15) Uani 1 1 d . D 1
H53A H 0.7048 0.0357 0.4502 0.038 Uiso 1 1 calc R D 1
C54 C 0.4448(4) 0.3827(4) 0.5189(2) 0.0335(15) Uani 1 1 d . D 1
H54A H 0.4677 0.4235 0.5324 0.040 Uiso 1 1 calc R D 1
C55 C 0.6642(4) 0.0271(3) 0.7294(2) 0.0139(12) Uani 1 1 d . D 1
C56 C 0.6711(4) 0.1244(4) 0.5027(2) 0.0241(13) Uani 1 1 d . D 1
C57 C 0.5966(4) -0.0079(4) 0.6458(2) 0.0154(12) Uani 1 1 d . D 1
C58 C 0.9349(4) -0.3503(4) 1.0005(2) 0.0268(14) Uani 1 1 d . D 1
H58A H 0.9145 -0.3929 0.9876 0.032 Uiso 1 1 calc R D 1
C59 C 0.9953(4) -0.2230(4) 1.0385(2) 0.0292(14) Uani 1 1 d . D 1
H59A H 1.0164 -0.1806 1.0514 0.035 Uiso 1 1 calc R D 1
C60 C 0.7303(4) -0.1116(4) 0.9042(2) 0.0176(12) Uani 1 1 d . D 1
C61 C 0.8008(5) 0.1991(4) 0.5005(3) 0.0382(16) Uani 1 1 d . D 1
H61A H 0.8240 0.2416 0.5118 0.046 Uiso 1 1 calc R D 1
C62 C 0.6972(4) 0.0018(3) 0.7950(2) 0.0145(12) Uani 1 1 d . D 1
C63 C 1.0401(5) -0.3821(4) 1.0289(3) 0.0380(16) Uani 1 1 d . D 1
H63A H 1.0915 -0.4470 1.0357 0.046 Uiso 1 1 calc R D 1
C64 C 0.5774(4) -0.1913(4) 1.0296(2) 0.0276(14) Uani 1 1 d . D 1
H64A H 0.5568 -0.2339 1.0170 0.033 Uiso 1 1 calc R D 1
C65 C 0.7612(4) -0.0487(4) 0.9246(2) 0.0185(12) Uani 1 1 d . D 1
C66 C 0.6650(4) 0.1161(4) 0.6850(2) 0.0162(12) Uani 1 1 d . D 1
C67 C 0.5983(4) 0.0780(4) 0.6020(2) 0.0193(13) Uani 1 1 d . D 1
C68 C 0.3731(4) 0.2616(4) 0.4790(2) 0.0307(14) Uani 1 1 d . D 1
H68A H 0.3501 0.2204 0.4661 0.037 Uiso 1 1 calc R D 1
C69 C 0.4767(4) 0.2243(4) 0.5121(2) 0.0220(12) Uani 1 1 d . D 1
C70 C 0.6355(4) -0.0605(4) 1.0665(2) 0.0248(13) Uani 1 1 d . D 1
H70A H 0.6541 -0.0162 1.0785 0.030 Uiso 1 1 calc R D 1
C71 C 0.7306(4) 0.1537(3) 0.7689(2) 0.0185(12) Uani 1 1 d . D 1
H71A H 0.7528 0.1956 0.7815 0.022 Uiso 1 1 calc R D 1
C72 C 0.6328(4) 0.1391(4) 0.6222(2) 0.0180(13) Uani 1 1 d . D 1
C73 C 0.7297(4) 0.0653(3) 0.8152(2) 0.0153(12) Uani 1 1 d . D 1
C74 C 0.5671(4) 0.1174(4) 0.5309(2) 0.0247(13) Uani 1 1 d . D 1
H74A H 0.5422 0.0744 0.5172 0.030 Uiso 1 1 calc R D 1
C75 C 0.6934(4) -0.1024(3) 1.0251(2) 0.0189(12) Uani 1 1 d . D 1
C76 C 0.7383(4) -0.2056(3) 0.9592(2) 0.0197(12) Uani 1 1 d . D 1
H76A H 0.7166 -0.2502 0.9454 0.024 Uiso 1 1 calc R D 1
C77 C 0.6301(4) -0.1248(4) 0.7563(2) 0.0185(12) Uani 1 1 d . D 1
H77A H 0.6078 -0.1667 0.7436 0.022 Uiso 1 1 calc R D 1
C78 C 0.3025(5) 0.3616(5) 0.4648(3) 0.0424(17) Uani 1 1 d . D 1
H78A H 0.2317 0.3884 0.4424 0.051 Uiso 1 1 calc R D 1
C79 C 0.6326(4) 0.2307(3) 0.5661(2) 0.0161(12) Uani 1 1 d . D 1
H79A H 0.6576 0.2740 0.5794 0.019 Uiso 1 1 calc R D 1
C80 C 0.7055(4) 0.1861(4) 0.5223(2) 0.0262(14) Uani 1 1 d . D 1
C81 C 0.6294(4) -0.0360(3) 0.7102(2) 0.0158(12) Uani 1 1 d . D 1
C82 C 0.7935(4) -0.0866(3) 0.9957(2) 0.0218(13) Uani 1 1 d . D 1
H82A H 0.8150 -0.0419 1.0095 0.026 Uiso 1 1 calc R D 1
C83 C 0.6967(4) -0.0884(3) 0.8404(2) 0.0148(12) Uani 1 1 d . D 1
C84 C 0.8259(5) 0.0884(5) 0.4441(3) 0.0445(18) Uani 1 1 d . D 1
H84A H 0.8670 0.0549 0.4185 0.053 Uiso 1 1 calc R D 1
C85 C 0.5132(4) 0.2842(4) 0.5319(2) 0.0260(13) Uani 1 1 d . D 1
C86 C 0.8594(4) -0.2555(4) 0.9912(2) 0.0197(12) Uani 1 1 d . D 1
C87 C 0.5481(4) -0.0857(4) 1.0902(3) 0.0329(15) Uani 1 1 d . D 1
H87A H 0.5082 -0.0582 1.1185 0.040 Uiso 1 1 calc R D 1
C88 C 0.8614(5) 0.1493(5) 0.4621(3) 0.0416(17) Uani 1 1 d . D 1
H88A H 0.9258 0.1573 0.4487 0.050 Uiso 1 1 calc R D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C42 1.915(5) . ?
C1 C41 1.378(6) . ?
C1 C26 1.411(7) . ?
C1 C4 1.524(7) . ?
N1S O2S 1.097(12) . ?
N1S O1S 1.235(11) . ?
N1S C1S 1.467(14) . ?
C1S C6S 1.248(10) . ?
C1S C2S 1.415(12) . ?
Br2 C41 1.901(5) . ?
C2 C11 1.392(6) . ?
C2 C8 1.400(7) . ?
C2 H2A 0.9300 . ?
C2S C3S 1.284(12) . ?
C2S H2SA 0.9300 . ?
N2S O3S 1.174(9) . ?
N2S O4S 1.199(8) . ?
N2S C7S 1.472(11) . ?
Br3 C52 1.898(5) . ?
C3 C31 1.371(6) . ?
C3 C35 1.391(7) . ?
C3 H3A 0.9300 . ?
C3S C4S 1.391(11) . ?
C3S H3SA 0.9300 . ?
N3S O5S 1.168(18) . ?
Br4 C57 1.905(5) . ?
C4 C31 1.516(6) . ?
C4 C22 1.534(6) . ?
C4 H4A 0.9800 . ?
C4S C5S 1.255(10) . ?
C4S H4SA 0.9300 . ?
C5 C36 1.348(7) . ?
C5 C25 1.424(6) . ?
C5 H5A 0.9300 . ?
C5S C6S 1.451(11) . ?
C5S H5SA 0.9300 . ?
C6 C34 1.375(7) . ?
C6 C43 1.407(7) . ?
C6 H6A 0.9300 . ?
C6S H6SA 0.9300 . ?
C7 C35 1.371(7) . ?
C7 C16 1.387(7) . ?
C7 H7A 0.9300 . ?
C7S C12S 1.275(11) . ?
C7S C8S 1.346(10) . ?
C8 C20 1.348(8) . ?
C8 H8A 0.9300 . ?
C8S C9S 1.403(10) . ?
C8S H8SA 0.9300 . ?
C9 C16 1.374(6) . ?
C9 C31 1.390(7) . ?
C9 C14 1.539(6) . ?
C9S C10S 1.458(13) . ?
C9S H9SA 0.9300 . ?
C10 C15 1.516(6) . ?
C10 C11 1.518(6) . ?
C10 C37 1.534(6) . ?
C10 H10A 0.9800 . ?
C10S C11S 1.253(11) . ?
C10S H10B 0.9300 . ?
C11 C19 1.375(7) . ?
C11S C12S 1.474(11) . ?
C11S H11A 0.9300 . ?
C12 C20 1.382(7) . ?
C12 C19 1.398(6) . ?
C12 H12A 0.9300 . ?
C12S H12B 0.9300 . ?
C13 C19 1.511(6) . ?
C13 C17 1.515(6) . ?
C13 C30 1.544(6) . ?
C13 H13A 0.9800 . ?
C13S C16S 1.08(3) 2_746 ?
C13S C18S 1.12(3) 2_746 ?
C13S C17S 1.16(2) 2_746 ?
C13S C14S 1.328(17) . ?
C13S C18S 1.375(16) . ?
C13S C15S 1.43(2) 2_746 ?
C13S C19S 1.521(17) . ?
C13S C14S 1.60(3) 2_746 ?
C13S C13S 1.62(4) 2_746 ?
C14 C28 1.518(6) . ?
C14 C26 1.537(6) . ?
C14 H14B 0.9800 . ?
C14S C18S 0.28(4) 2_746 ?
C14S C15S 1.218(15) . ?
C14S C17S 1.336(19) 2_746 ?
C14S C13S 1.60(3) 2_746 ?
C14S H14A 0.9599 . ?
C15 C27 1.381(6) . ?
C15 C30 1.404(7) . ?
C15S C18S 1.24(3) 2_746 ?
C15S C16S 1.311(16) . ?
C15S C13S 1.43(2) 2_746 ?
C15S C19S 1.73(3) 2_746 ?
C15S H15A 0.9602 . ?
C16 H16B 0.9300 . ?
C16S C19S 0.50(3) 2_746 ?
C16S C13S 1.08(3) 2_746 ?
C16S C17S 1.333(17) . ?
C16S H16A 0.9600 . ?
C17 C42 1.386(6) . ?
C17 C37 1.400(6) . ?
C17S C13S 1.16(2) 2_746 ?
C17S C14S 1.336(19) 2_746 ?
C17S C18S 1.353(17) . ?
C17S C19S 1.43(2) 2_746 ?
C17S H17A 0.9600 . ?
C18 C28 1.383(6) . ?
C18 C34 1.393(7) . ?
C18 H18B 0.9300 . ?
C18S C14S 0.28(4) 2_746 ?
C18S C13S 1.12(3) 2_746 ?
C18S C15S 1.24(3) 2_746 ?
C18S C18S 1.91(6) 2_746 ?
C18S H18A 0.9600 . ?
C19S C16S 0.50(3) 2_746 ?
C19S C17S 1.43(2) 2_746 ?
C19S C15S 1.73(3) 2_746 ?
C19S H19A 0.9599 . ?
C19S H19B 0.9601 . ?
C19S H19C 0.9601 . ?
C20 H20A 0.9300 . ?
C20S C21S 1.481(14) . ?
C20S H20B 0.9600 . ?
C20S H20C 0.9600 . ?
C20S H20D 0.9600 . ?
C20S H28B 0.8739 . ?
C21 C27 1.377(7) . ?
C21 C24 1.375(7) . ?
C21 H21A 0.9300 . ?
C21S C26S 1.361(15) . ?
C21S C22S 1.529(13) . ?
C22 C43 1.370(7) . ?
C22 C28 1.390(7) . ?
C22S C23S 1.372(7) . ?
C22S H22A 0.9300 . ?
C23 C41 1.411(6) . ?
C23 C39 1.419(7) . ?
C23 C44 1.433(6) . ?
C23S C24S 1.347(8) . ?
C23S H23A 0.9300 . ?
C24 C38 1.398(6) . ?
C24 H24A 0.9300 . ?
C24S C25S 1.278(12) . ?
C24S H24B 0.9300 . ?
C25 C42 1.403(7) . ?
C25 C40 1.435(7) . ?
C25S C26S 1.288(13) . ?
C25S H25A 0.9300 . ?
C26 C32 1.381(7) . ?
C26S H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C27S C29S 1.51(4) . ?
C27S H27B 0.9600 . ?
C27S H27C 0.9600 . ?
C27S H27D 0.9600 . ?
C28S C30S 1.49(4) . ?
C28S H28B 0.9598 . ?
C29 C44 1.339(7) . ?
C29 C33 1.422(7) . ?
C29 H29A 0.9300 . ?
C29S C30S 1.53(5) . ?
C30 C38 1.380(6) . ?
C30S H30A 0.9300 . ?
C32 C36 1.433(7) . ?
C32 C39 1.436(6) . ?
C33 C37 1.395(7) . ?
C33 C40 1.424(6) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.427(6) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C78 1.376(8) . ?
C45 C54 1.392(7) . ?
C45 H45A 0.9300 . ?
C46 C63 1.366(8) . ?
C46 C59 1.394(7) . ?
C46 H46A 0.9300 . ?
C47 C59 1.367(6) . ?
C47 C86 1.393(7) . ?
C47 C82 1.547(7) . ?
C48 C87 1.360(8) . ?
C48 C64 1.386(7) . ?
C48 H48A 0.9300 . ?
C49 C77 1.346(7) . ?
C49 C83 1.423(7) . ?
C49 H49A 0.9300 . ?
C50 C71 1.352(7) . ?
C50 C66 1.419(7) . ?
C50 H50A 0.9300 . ?
C51 C64 1.380(6) . ?
C51 C75 1.399(7) . ?
C51 C76 1.526(7) . ?
C52 C65 1.396(6) . ?
C52 C73 1.425(7) . ?
C53 C56 1.388(7) . ?
C53 C84 1.393(7) . ?
C53 H53A 0.9300 . ?
C54 C85 1.370(7) . ?
C54 H54A 0.9300 . ?
C55 C81 1.414(7) . ?
C55 C66 1.419(6) . ?
C55 C62 1.435(6) . ?
C56 C80 1.395(7) . ?
C56 C74 1.521(6) . ?
C57 C67 1.383(6) . ?
C57 C81 1.401(7) . ?
C58 C63 1.359(7) . ?
C58 C86 1.364(6) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C65 1.395(7) . ?
C60 C83 1.405(7) . ?
C60 C76 1.544(6) . ?
C61 C88 1.389(8) . ?
C61 C80 1.397(7) . ?
C61 H61A 0.9300 . ?
C62 C73 1.414(7) . ?
C62 C83 1.442(6) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C82 1.525(7) . ?
C66 C72 1.379(7) . ?
C67 C72 1.395(7) . ?
C67 C74 1.523(6) . ?
C68 C69 1.370(7) . ?
C68 C78 1.391(7) . ?
C68 H68A 0.9300 . ?
C69 C85 1.388(7) . ?
C69 C74 1.536(7) . ?
C70 C75 1.368(7) . ?
C70 C87 1.392(7) . ?
C70 H70A 0.9300 . ?
C71 C73 1.432(6) . ?
C71 H71A 0.9300 . ?
C72 C79 1.563(6) . ?
C74 H74A 0.9800 . ?
C75 C82 1.528(6) . ?
C76 C86 1.533(6) . ?
C76 H76A 0.9800 . ?
C77 C81 1.426(6) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C80 1.511(7) . ?
C79 C85 1.529(6) . ?
C79 H79A 0.9800 . ?
C82 H82A 0.9800 . ?
C84 C88 1.374(8) . ?
C84 H84A 0.9300 . ?
C87 H87A 0.9300 . ?
C88 H88A 0.9300 . ?

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
C41 C1 C26 119.9(4) . . ?
C41 C1 C4 126.7(4) . . ?
C26 C1 C4 113.5(4) . . ?
O2S N1S O1S 130.2(18) . . ?
O2S N1S C1S 117.1(14) . . ?
O1S N1S C1S 109.6(12) . . ?
C6S C1S C2S 129.1(12) . . ?
C6S C1S N1S 114.4(13) . . ?
C2S C1S N1S 116.4(11) . . ?
C11 C2 C8 118.5(5) . . ?
C11 C2 H2A 120.7 . . ?
C8 C2 H2A 120.7 . . ?
C3S C2S C1S 114.2(10) . . ?
C3S C2S H2SA 122.9 . . ?
C1S C2S H2SA 122.9 . . ?
O3S N2S O4S 127.1(10) . . ?
O3S N2S C7S 115.8(9) . . ?
O4S N2S C7S 117.0(10) . . ?
C31 C3 C35 119.6(5) . . ?
C31 C3 H3A 120.2 . . ?
C35 C3 H3A 120.2 . . ?
C2S C3S C4S 120.4(11) . . ?
C2S C3S H3SA 119.8 . . ?
C4S C3S H3SA 119.8 . . ?
C31 C4 C1 105.6(4) . . ?
C31 C4 C22 105.7(4) . . ?
C1 C4 C22 105.1(4) . . ?
C31 C4 H4A 113.2 . . ?
C1 C4 H4A 113.2 . . ?
C22 C4 H4A 113.2 . . ?
C5S C4S C3S 123.0(11) . . ?
C5S C4S H4SA 118.5 . . ?
C3S C4S H4SA 118.5 . . ?
C36 C5 C25 121.5(5) . . ?
C36 C5 H5A 119.3 . . ?
C25 C5 H5A 119.3 . . ?
C4S C5S C6S 119.9(9) . . ?
C4S C5S H5SA 120.1 . . ?
C6S C5S H5SA 120.1 . . ?
C34 C6 C43 120.4(5) . . ?
C34 C6 H6A 119.8 . . ?
C43 C6 H6A 119.8 . . ?
C1S C6S C5S 113.3(9) . . ?
C1S C6S H6SA 123.3 . . ?
C5S C6S H6SA 123.3 . . ?
C35 C7 C16 121.7(5) . . ?
C35 C7 H7A 119.2 . . ?
C16 C7 H7A 119.2 . . ?
C12S C7S C8S 125.8(10) . . ?
C12S C7S N2S 117.5(9) . . ?
C8S C7S N2S 116.7(9) . . ?
C20 C8 C2 121.0(6) . . ?
C20 C8 H8A 119.5 . . ?
C2 C8 H8A 119.5 . . ?
C7S C8S C9S 121.0(9) . . ?
C7S C8S H8SA 119.5 . . ?
C9S C8S H8SA 119.5 . . ?
C16 C9 C31 119.5(5) . . ?
C16 C9 C14 126.8(5) . . ?
C31 C9 C14 113.6(4) . . ?
C8S C9S C10S 112.3(9) . . ?
C8S C9S H9SA 123.9 . . ?
C10S C9S H9SA 123.9 . . ?
C15 C10 C11 106.6(4) . . ?
C15 C10 C37 105.8(4) . . ?
C11 C10 C37 106.4(3) . . ?
C15 C10 H10A 112.5 . . ?
C11 C10 H10A 112.5 . . ?
C37 C10 H10A 112.5 . . ?
C11S C10S C9S 124.7(11) . . ?
C11S C10S H10B 117.6 . . ?
C9S C10S H10B 117.6 . . ?
C19 C11 C2 120.2(5) . . ?
C19 C11 C10 113.1(4) . . ?
C2 C11 C10 126.6(5) . . ?
C10S C11S C12S 120.0(11) . . ?
C10S C11S H11A 120.0 . . ?
C12S C11S H11A 120.0 . . ?
C20 C12 C19 118.9(5) . . ?
C20 C12 H12A 120.5 . . ?
C19 C12 H12A 120.5 . . ?
C7S C12S C11S 115.9(9) . . ?
C7S C12S H12B 122.0 . . ?
C11S C12S H12B 122.0 . . ?
C19 C13 C17 106.1(4) . . ?
C19 C13 C30 106.6(4) . . ?
C17 C13 C30 105.3(4) . . ?
C19 C13 H13A 112.7 . . ?
C17 C13 H13A 112.7 . . ?
C30 C13 H13A 112.7 . . ?
C16S C13S C18S 146(3) 2_746 2_746 ?
C16S C13S C17S 73.1(16) 2_746 2_746 ?
C18S C13S C17S 72.8(18) 2_746 2_746 ?
C16S C13S C14S 137(2) 2_746 . ?
C18S C13S C14S 8.4(17) 2_746 . ?
C17S C13S C14S 64.5(11) 2_746 . ?
C16S C13S C18S 114.0(19) 2_746 . ?
C18S C13S C18S 100(3) 2_746 . ?
C17S C13S C18S 169(2) 2_746 . ?
C14S C13S C18S 107.5(19) . . ?
C16S C13S C15S 61.4(13) 2_746 2_746 ?
C18S C13S C15S 152(3) 2_746 2_746 ?
C17S C13S C15S 133.9(17) 2_746 2_746 ?
C14S C13S C15S 159.2(16) . 2_746 ?
C18S C13S C15S 52.7(13) . 2_746 ?
C16S C13S C19S 10.5(16) 2_746 . ?
C18S C13S C19S 136(3) 2_746 . ?
C17S C13S C19S 62.8(14) 2_746 . ?
C14S C13S C19S 127.3(17) . . ?
C18S C13S C19S 124.5(17) . . ?
C15S C13S C19S 71.8(14) 2_746 . ?
C16S C13S C14S 108.4(18) 2_746 2_746 ?
C18S C13S C14S 105(2) 2_746 2_746 ?
C17S C13S C14S 173.8(18) 2_746 2_746 ?
C14S C13S C14S 113.5(13) . 2_746 ?
C18S C13S C14S 6.2(15) . 2_746 ?
C15S C13S C14S 47.1(10) 2_746 2_746 ?
C19S C13S C14S 118.9(16) . 2_746 ?
C16S C13S C13S 156(3) 2_746 2_746 ?
C18S C13S C13S 56.7(15) 2_746 2_746 ?
C17S C13S C13S 128.9(18) 2_746 2_746 ?
C14S C13S C13S 64.8(12) . 2_746 ?
C18S C13S C13S 42.8(17) . 2_746 ?
C15S C13S C13S 95.4(18) 2_746 2_746 ?
C19S C13S C13S 167(2) . 2_746 ?
C14S C13S C13S 48.7(10) 2_746 2_746 ?
C28 C14 C26 105.4(4) . . ?
C28 C14 C9 105.5(4) . . ?
C26 C14 C9 105.1(4) . . ?
C28 C14 H14B 113.3 . . ?
C26 C14 H14B 113.3 . . ?
C9 C14 H14B 113.3 . . ?
C18S C14S C15S 89(6) 2_746 . ?
C18S C14S C13S 36(6) 2_746 . ?
C15S C14S C13S 124.8(16) . . ?
C18S C14S C17S 88(6) 2_746 2_746 ?
C15S C14S C17S 175.9(18) . 2_746 ?
C13S C14S C17S 51.7(10) . 2_746 ?
C18S C14S C13S 33(6) 2_746 2_746 ?
C15S C14S C13S 58.9(12) . 2_746 ?
C13S C14S C13S 66.5(13) . 2_746 ?
C17S C14S C13S 117.9(14) 2_746 2_746 ?
C18S C14S H14A 155.1 2_746 . ?
C15S C14S H14A 115.5 . . ?
C13S C14S H14A 119.6 . . ?
C17S C14S H14A 68.0 2_746 . ?
C13S C14S H14A 171.1 2_746 . ?
C27 C15 C30 118.7(5) . . ?
C27 C15 C10 128.9(5) . . ?
C30 C15 C10 112.4(4) . . ?
C14S C15S C18S 12.8(19) . 2_746 ?
C14S C15S C16S 120(2) . . ?
C18S C15S C16S 108(2) 2_746 . ?
C14S C15S C13S 74.0(16) . 2_746 ?
C18S C15S C13S 61.6(12) 2_746 2_746 ?
C16S C15S C13S 46.0(15) . 2_746 ?
C14S C15S C19S 130.6(17) . 2_746 ?
C18S C15S C19S 118.2(18) 2_746 2_746 ?
C16S C15S C19S 10.6(14) . 2_746 ?
C13S C15S C19S 56.6(10) 2_746 2_746 ?
C14S C15S H15A 122.9 . . ?
C18S C15S H15A 135.3 2_746 . ?
C16S C15S H15A 117.1 . . ?
C13S C15S H15A 163.1 2_746 . ?
C19S C15S H15A 106.5 2_746 . ?
C9 C16 C7 119.1(5) . . ?
C9 C16 H16B 120.5 . . ?
C7 C16 H16B 120.5 . . ?
C19S C16S C13S 147(5) 2_746 2_746 ?
C19S C16S C15S 141(5) 2_746 . ?
C13S C16S C15S 73(2) 2_746 . ?
C19S C16S C17S 91(4) 2_746 . ?
C13S C16S C17S 56.4(14) 2_746 . ?
C15S C16S C17S 129(2) . . ?
C19S C16S H16A 17.4 2_746 . ?
C13S C16S H16A 163.6 2_746 . ?
C15S C16S H16A 123.3 . . ?
C17S C16S H16A 108.1 . . ?
C42 C17 C37 118.5(4) . . ?
C42 C17 C13 128.3(4) . . ?
C37 C17 C13 113.2(4) . . ?
C13S C17S C16S 50.5(14) 2_746 . ?
C13S C17S C14S 63.8(11) 2_746 2_746 ?
C16S C17S C14S 114.3(16) . 2_746 ?
C13S C17S C18S 52.1(15) 2_746 . ?
C16S C17S C18S 103(2) . . ?
C14S C17S C18S 11.8(17) 2_746 . ?
C13S C17S C19S 71.0(11) 2_746 2_746 ?
C16S C17S C19S 20.6(14) . 2_746 ?
C14S C17S C19S 134.8(14) 2_746 2_746 ?
C18S C17S C19S 123.1(18) . 2_746 ?
C13S C17S H17A 176.7 2_746 . ?
C16S C17S H17A 131.4 . . ?
C14S C17S H17A 114.3 2_746 . ?
C18S C17S H17A 125.9 . . ?
C19S C17S H17A 110.9 2_746 . ?
C28 C18 C34 118.7(5) . . ?
C28 C18 H18B 120.7 . . ?
C34 C18 H18B 120.7 . . ?
C14S C18S C13S 135(7) 2_746 2_746 ?
C14S C18S C15S 78(6) 2_746 2_746 ?
C13S C18S C15S 146(3) 2_746 2_746 ?
C14S C18S C17S 81(6) 2_746 . ?
C13S C18S C17S 55.1(14) 2_746 . ?
C15S C18S C17S 159(3) 2_746 . ?
C14S C18S C13S 141(7) 2_746 . ?
C13S C18S C13S 80(3) 2_746 . ?
C15S C18S C13S 65.7(14) 2_746 . ?
C17S C18S C13S 135(3) . . ?
C14S C18S C18S 168(10) 2_746 2_746 ?
C13S C18S C18S 45(2) 2_746 2_746 ?
C15S C18S C18S 100.9(19) 2_746 2_746 ?
C17S C18S C18S 100(2) . 2_746 ?
C13S C18S C18S 35.2(10) . 2_746 ?
C14S C18S H18A 34.2 2_746 . ?
C13S C18S H18A 166.9 2_746 . ?
C15S C18S H18A 46.4 2_746 . ?
C17S C18S H18A 112.8 . . ?
C13S C18S H18A 112.1 . . ?
C18S C18S H18A 147.2 2_746 . ?
C11 C19 C12 120.3(5) . . ?
C11 C19 C13 113.1(4) . . ?
C12 C19 C13 126.5(5) . . ?
C16S C19S C17S 69(3) 2_746 2_746 ?
C16S C19S C13S 23(3) 2_746 . ?
C17S C19S C13S 46.2(10) 2_746 . ?
C16S C19S C15S 29(3) 2_746 2_746 ?
C17S C19S C15S 97.3(13) 2_746 2_746 ?
C13S C19S C15S 51.5(10) . 2_746 ?
C16S C19S H19A 84.1 2_746 . ?
C17S C19S H19A 152.8 2_746 . ?
C13S C19S H19A 106.7 . . ?
C15S C19S H19A 55.5 2_746 . ?
C16S C19S H19B 123.3 2_746 . ?
C17S C19S H19B 86.0 2_746 . ?
C13S C19S H19B 109.8 . . ?
C15S C19S H19B 129.6 2_746 . ?
H19A C19S H19B 109.5 . . ?
C16S C19S H19C 117.1 2_746 . ?
C17S C19S H19C 84.8 2_746 . ?
C13S C19S H19C 111.9 . . ?
C15S C19S H19C 120.9 2_746 . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
C8 C20 C12 121.0(5) . . ?
C8 C20 H20A 119.5 . . ?
C12 C20 H20A 119.5 . . ?
C21S C20S H20B 109.5 . . ?
C21S C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C21S C20S H20D 109.5 . . ?
H20B C20S H20D 109.5 . . ?
H20C C20S H20D 109.5 . . ?
C21S C20S H28B 70.4 . . ?
H20B C20S H28B 162.0 . . ?
H20C C20S H28B 56.0 . . ?
H20D C20S H28B 86.8 . . ?
C27 C21 C24 120.4(5) . . ?
C27 C21 H21A 119.8 . . ?
C24 C21 H21A 119.8 . . ?
C26S C21S C20S 128.2(12) . . ?
C26S C21S C22S 116.3(10) . . ?
C20S C21S C22S 115.5(9) . . ?
C26S C21S H28B 159.7 . . ?
C20S C21S H28B 34.7 . . ?
C22S C21S H28B 82.3 . . ?
C43 C22 C28 120.8(5) . . ?
C43 C22 C4 125.7(5) . . ?
C28 C22 C4 113.5(5) . . ?
C23S C22S C21S 112.0(7) . . ?
C23S C22S H22A 124.0 . . ?
C21S C22S H22A 124.0 . . ?
C41 C23 C39 117.9(4) . . ?
C41 C23 C44 123.0(5) . . ?
C39 C23 C44 119.1(5) . . ?
C24S C23S C22S 119.9(6) . . ?
C24S C23S H23A 120.0 . . ?
C22S C23S H23A 120.0 . . ?
C21 C24 C38 119.9(5) . . ?
C21 C24 H24A 120.0 . . ?
C38 C24 H24A 120.0 . . ?
C25S C24S C23S 129.9(9) . . ?
C25S C24S H24B 115.0 . . ?
C23S C24S H24B 115.0 . . ?
C42 C25 C5 124.0(5) . . ?
C42 C25 C40 117.9(4) . . ?
C5 C25 C40 118.1(5) . . ?
C24S C25S C26S 112.4(12) . . ?
C24S C25S H25A 123.8 . . ?
C26S C25S H25A 123.8 . . ?
C32 C26 C1 121.0(4) . . ?
C32 C26 C14 126.6(5) . . ?
C1 C26 C14 112.4(4) . . ?
C25S C26S C21S 128.4(12) . . ?
C25S C26S H26A 115.8 . . ?
C21S C26S H26A 115.8 . . ?
C21 C27 C15 120.9(5) . . ?
C21 C27 H27A 119.6 . . ?
C15 C27 H27A 119.6 . . ?
C29S C27S H27B 109.5 . . ?
C29S C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
C29S C27S H27D 109.5 . . ?
H27B C27S H27D 109.5 . . ?
H27C C27S H27D 109.5 . . ?
C18 C28 C22 120.7(5) . . ?
C18 C28 C14 125.9(5) . . ?
C22 C28 C14 113.3(4) . . ?
C30S C28S H28B 119.3 . . ?
C44 C29 C33 123.0(5) . . ?
C44 C29 H29A 118.5 . . ?
C33 C29 H29A 118.5 . . ?
C27S C29S C30S 112(3) . . ?
C38 C30 C15 120.6(4) . . ?
C38 C30 C13 127.3(5) . . ?
C15 C30 C13 112.1(4) . . ?
C28S C30S C29S 115(3) . . ?
C28S C30S H30A 122.3 . . ?
C29S C30S H30A 122.3 . . ?
C3 C31 C9 121.0(5) . . ?
C3 C31 C4 125.7(5) . . ?
C9 C31 C4 113.2(4) . . ?
C26 C32 C36 123.6(4) . . ?
C26 C32 C39 118.9(5) . . ?
C36 C32 C39 117.5(4) . . ?
C37 C33 C29 122.9(4) . . ?
C37 C33 C40 119.0(5) . . ?
C29 C33 C40 118.1(5) . . ?
C6 C34 C18 120.7(5) . . ?
C6 C34 H34A 119.7 . . ?
C18 C34 H34A 119.7 . . ?
C7 C35 C3 119.0(5) . . ?
C7 C35 H35A 120.5 . . ?
C3 C35 H35A 120.5 . . ?
C5 C36 C32 122.8(5) . . ?
C5 C36 H36A 118.6 . . ?
C32 C36 H36A 118.6 . . ?
C33 C37 C17 121.9(4) . . ?
C33 C37 C10 126.3(4) . . ?
C17 C37 C10 111.7(4) . . ?
C30 C38 C24 119.5(5) . . ?
C30 C38 H38A 120.3 . . ?
C24 C38 H38A 120.3 . . ?
C23 C39 C40 119.8(4) . . ?
C23 C39 C32 120.5(5) . . ?
C40 C39 C32 119.7(4) . . ?
C33 C40 C39 119.7(4) . . ?
C33 C40 C25 119.8(5) . . ?
C39 C40 C25 120.4(4) . . ?
C1 C41 C23 121.8(4) . . ?
C1 C41 Br2 119.0(4) . . ?
C23 C41 Br2 119.2(3) . . ?
C17 C42 C25 122.8(5) . . ?
C17 C42 Br1 118.1(4) . . ?
C25 C42 Br1 119.0(4) . . ?
C22 C43 C6 118.8(5) . . ?
C22 C43 H43A 120.6 . . ?
C6 C43 H43A 120.6 . . ?
C29 C44 C23 120.4(5) . . ?
C29 C44 H44A 119.8 . . ?
C23 C44 H44A 119.8 . . ?
C78 C45 C54 122.8(6) . . ?
C78 C45 H45A 118.6 . . ?
C54 C45 H45A 118.6 . . ?
C63 C46 C59 120.5(5) . . ?
C63 C46 H46A 119.8 . . ?
C59 C46 H46A 119.8 . . ?
C59 C47 C86 119.8(5) . . ?
C59 C47 C82 126.6(5) . . ?
C86 C47 C82 113.5(4) . . ?
C87 C48 C64 121.0(5) . . ?
C87 C48 H48A 119.5 . . ?
C64 C48 H48A 119.5 . . ?
C77 C49 C83 122.2(5) . . ?
C77 C49 H49A 118.9 . . ?
C83 C49 H49A 118.9 . . ?
C71 C50 C66 122.3(5) . . ?
C71 C50 H50A 118.9 . . ?
C66 C50 H50A 118.9 . . ?
C64 C51 C75 119.4(5) . . ?
C64 C51 C76 127.3(5) . . ?
C75 C51 C76 113.3(4) . . ?
C65 C52 C73 120.9(5) . . ?
C65 C52 Br3 118.7(4) . . ?
C73 C52 Br3 120.4(4) . . ?
C56 C53 C84 118.4(6) . . ?
C56 C53 H53A 120.8 . . ?
C84 C53 H53A 120.8 . . ?
C85 C54 C45 117.9(6) . . ?
C85 C54 H54A 121.0 . . ?
C45 C54 H54A 121.0 . . ?
C81 C55 C66 121.1(4) . . ?
C81 C55 C62 119.4(4) . . ?
C66 C55 C62 119.4(4) . . ?
C53 C56 C80 121.9(5) . . ?
C53 C56 C74 126.6(5) . . ?
C80 C56 C74 111.6(5) . . ?
C67 C57 C81 121.9(5) . . ?
C67 C57 Br4 118.9(4) . . ?
C81 C57 Br4 119.2(4) . . ?
C63 C58 C86 119.5(6) . . ?
C63 C58 H58A 120.3 . . ?
C86 C58 H58A 120.3 . . ?
C47 C59 C46 118.7(6) . . ?
C47 C59 H59A 120.6 . . ?
C46 C59 H59A 120.6 . . ?
C65 C60 C83 121.9(5) . . ?
C65 C60 C76 112.1(4) . . ?
C83 C60 C76 126.1(5) . . ?
C88 C61 C80 120.8(6) . . ?
C88 C61 H61A 119.6 . . ?
C80 C61 H61A 119.6 . . ?
C73 C62 C55 120.2(4) . . ?
C73 C62 C83 119.9(4) . . ?
C55 C62 C83 119.8(4) . . ?
C58 C63 C46 120.8(5) . . ?
C58 C63 H63A 119.6 . . ?
C46 C63 H63A 119.6 . . ?
C51 C64 C48 119.1(5) . . ?
C51 C64 H64A 120.4 . . ?
C48 C64 H64A 120.4 . . ?
C60 C65 C52 119.7(5) . . ?
C60 C65 C82 113.7(4) . . ?
C52 C65 C82 126.6(5) . . ?
C72 C66 C50 122.9(5) . . ?
C72 C66 C55 118.5(5) . . ?
C50 C66 C55 118.6(4) . . ?
C57 C67 C72 119.5(4) . . ?
C57 C67 C74 127.9(5) . . ?
C72 C67 C74 112.6(4) . . ?
C69 C68 C78 119.5(6) . . ?
C69 C68 H68A 120.3 . . ?
C78 C68 H68A 120.3 . . ?
C68 C69 C85 121.5(5) . . ?
C68 C69 C74 127.2(5) . . ?
C85 C69 C74 111.3(4) . . ?
C75 C70 C87 118.5(5) . . ?
C75 C70 H70A 120.7 . . ?
C87 C70 H70A 120.7 . . ?
C50 C71 C73 120.9(5) . . ?
C50 C71 H71A 119.5 . . ?
C73 C71 H71A 119.5 . . ?
C66 C72 C67 121.4(5) . . ?
C66 C72 C79 126.3(5) . . ?
C67 C72 C79 112.2(4) . . ?
C62 C73 C52 119.1(4) . . ?
C62 C73 C71 118.6(4) . . ?
C52 C73 C71 122.3(5) . . ?
C56 C74 C67 105.7(4) . . ?
C56 C74 C69 107.2(4) . . ?
C67 C74 C69 107.5(4) . . ?
C56 C74 H74A 112.0 . . ?
C67 C74 H74A 112.0 . . ?
C69 C74 H74A 112.0 . . ?
C70 C75 C51 121.2(5) . . ?
C70 C75 C82 126.2(5) . . ?
C51 C75 C82 112.5(4) . . ?
C51 C76 C86 106.5(4) . . ?
C51 C76 C60 106.1(4) . . ?
C86 C76 C60 105.5(4) . . ?
C51 C76 H76A 112.7 . . ?
C86 C76 H76A 112.7 . . ?
C60 C76 H76A 112.7 . . ?
C49 C77 C81 121.4(5) . . ?
C49 C77 H77A 119.3 . . ?
C81 C77 H77A 119.3 . . ?
C45 C78 C68 118.3(6) . . ?
C45 C78 H78A 120.9 . . ?
C68 C78 H78A 120.9 . . ?
C80 C79 C85 106.2(4) . . ?
C80 C79 C72 104.9(4) . . ?
C85 C79 C72 105.2(4) . . ?
C80 C79 H79A 113.3 . . ?
C85 C79 H79A 113.3 . . ?
C72 C79 H79A 113.3 . . ?
C56 C80 C61 118.0(5) . . ?
C56 C80 C79 114.1(4) . . ?
C61 C80 C79 127.9(5) . . ?
C57 C81 C55 117.5(4) . . ?
C57 C81 C77 123.2(5) . . ?
C55 C81 C77 119.3(4) . . ?
C65 C82 C75 105.8(4) . . ?
C65 C82 C47 104.2(4) . . ?
C75 C82 C47 106.9(4) . . ?
C65 C82 H82A 113.1 . . ?
C75 C82 H82A 113.1 . . ?
C47 C82 H82A 113.1 . . ?
C60 C83 C49 123.7(4) . . ?
C60 C83 C62 118.5(5) . . ?
C49 C83 C62 117.9(4) . . ?
C88 C84 C53 121.1(6) . . ?
C88 C84 H84A 119.4 . . ?
C53 C84 H84A 119.4 . . ?
C54 C85 C69 120.1(5) . . ?
C54 C85 C79 125.8(5) . . ?
C69 C85 C79 114.1(4) . . ?
C58 C86 C47 120.6(5) . . ?
C58 C86 C76 127.2(5) . . ?
C47 C86 C76 112.1(4) . . ?
C48 C87 C70 120.8(6) . . ?
C48 C87 H87A 119.6 . . ?
C70 C87 H87A 119.6 . . ?
C84 C88 C61 119.8(6) . . ?
C84 C88 H88A 120.1 . . ?
C61 C88 H88A 120.1 . . ?

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
O2S N1S C1S C6S 15.6(16) . . . . ?
O1S N1S C1S C6S 177.6(9) . . . . ?
O2S N1S C1S C2S -166.1(11) . . . . ?
O1S N1S C1S C2S -4.1(13) . . . . ?
C6S C1S C2S C3S -1.3(13) . . . . ?
N1S C1S C2S C3S -179.4(8) . . . . ?
C1S C2S C3S C4S 0.5(12) . . . . ?
C41 C1 C4 C31 -124.5(5) . . . . ?
C26 C1 C4 C31 56.5(5) . . . . ?
C41 C1 C4 C22 124.0(5) . . . . ?
C26 C1 C4 C22 -55.0(5) . . . . ?
C2S C3S C4S C5S 1.4(13) . . . . ?
C3S C4S C5S C6S -2.5(12) . . . . ?
C2S C1S C6S C5S 0.2(12) . . . . ?
N1S C1S C6S C5S 178.3(7) . . . . ?
C4S C5S C6S C1S 1.7(11) . . . . ?
O3S N2S C7S C12S 165.6(10) . . . . ?
O4S N2S C7S C12S -10.8(12) . . . . ?
O3S N2S C7S C8S -15.6(13) . . . . ?
O4S N2S C7S C8S 168.0(8) . . . . ?
C11 C2 C8 C20 1.1(8) . . . . ?
C12S C7S C8S C9S -5.8(14) . . . . ?
N2S C7S C8S C9S 175.5(7) . . . . ?
C7S C8S C9S C10S 5.6(12) . . . . ?
C8S C9S C10S C11S -2.3(15) . . . . ?
C8 C2 C11 C19 -1.6(7) . . . . ?
C8 C2 C11 C10 177.6(5) . . . . ?
C15 C10 C11 C19 56.1(5) . . . . ?
C37 C10 C11 C19 -56.4(5) . . . . ?
C15 C10 C11 C2 -123.1(5) . . . . ?
C37 C10 C11 C2 124.3(5) . . . . ?
C9S C10S C11S C12S -1.3(16) . . . . ?
C8S C7S C12S C11S 1.8(14) . . . . ?
N2S C7S C12S C11S -179.5(7) . . . . ?
C10S C11S C12S C7S 1.8(14) . . . . ?
C16 C9 C14 C28 124.7(5) . . . . ?
C31 C9 C14 C28 -55.1(5) . . . . ?
C16 C9 C14 C26 -124.2(5) . . . . ?
C31 C9 C14 C26 56.0(5) . . . . ?
C16S C13S C14S C18S 174(17) 2_746 . . 2_746 ?
C17S C13S C14S C18S 170(17) 2_746 . . 2_746 ?
C18S C13S C14S C18S -18(18) . . . 2_746 ?
C15S C13S C14S C18S -34(18) 2_746 . . 2_746 ?
C19S C13S C14S C18S 171(16) . . . 2_746 ?
C14S C13S C14S C18S -16(16) 2_746 . . 2_746 ?
C13S C13S C14S C18S -16(16) 2_746 . . 2_746 ?
C16S C13S C14S C15S -179(4) 2_746 . . . ?
C18S C13S C14S C15S 7(15) 2_746 . . . ?
C17S C13S C14S C15S 177(2) 2_746 . . . ?
C18S C13S C14S C15S -11(3) . . . . ?
C15S C13S C14S C15S -28(6) 2_746 . . . ?
C19S C13S C14S C15S 177.7(19) . . . . ?
C14S C13S C14S C15S -9.2(19) 2_746 . . . ?
C13S C13S C14S C15S -9.2(19) 2_746 . . . ?
C16S C13S C14S C17S 4(3) 2_746 . . 2_746 ?
C18S C13S C14S C17S -170(17) 2_746 . . 2_746 ?
C18S C13S C14S C17S 172(2) . . . 2_746 ?
C15S C13S C14S C17S 155(5) 2_746 . . 2_746 ?
C19S C13S C14S C17S 0.4(17) . . . 2_746 ?
C14S C13S C14S C17S 173.6(19) 2_746 . . 2_746 ?
C13S C13S C14S C17S 173.6(19) 2_746 . . 2_746 ?
C16S C13S C14S C13S -169(5) 2_746 . . 2_746 ?
C18S C13S C14S C13S 16(16) 2_746 . . 2_746 ?
C17S C13S C14S C13S -173.6(19) 2_746 . . 2_746 ?
C18S C13S C14S C13S -2(2) . . . 2_746 ?
C15S C13S C14S C13S -18(4) 2_746 . . 2_746 ?
C19S C13S C14S C13S -173(2) . . . 2_746 ?
C14S C13S C14S C13S 0.000(2) 2_746 . . 2_746 ?
C11 C10 C15 C27 123.6(5) . . . . ?
C37 C10 C15 C27 -123.5(5) . . . . ?
C11 C10 C15 C30 -56.7(5) . . . . ?
C37 C10 C15 C30 56.3(5) . . . . ?
C13S C14S C15S C18S -4(9) . . . 2_746 ?
C17S C14S C15S C18S 27(20) 2_746 . . 2_746 ?
C13S C14S C15S C18S -14(10) 2_746 . . 2_746 ?
C18S C14S C15S C16S 15(11) 2_746 . . . ?
C13S C14S C15S C16S 11(3) . . . . ?
C17S C14S C15S C16S 42(25) 2_746 . . . ?
C13S C14S C15S C16S 1(2) 2_746 . . . ?
C18S C14S C15S C13S 14(10) 2_746 . . 2_746 ?
C13S C14S C15S C13S 10(2) . . . 2_746 ?
C17S C14S C15S C13S 41(24) 2_746 . . 2_746 ?
C18S C14S C15S C19S 17(11) 2_746 . . 2_746 ?
C13S C14S C15S C19S 12(3) . . . 2_746 ?
C17S C14S C15S C19S 44(25) 2_746 . . 2_746 ?
C13S C14S C15S C19S 2.6(18) 2_746 . . 2_746 ?
C31 C9 C16 C7 -0.6(7) . . . . ?
C14 C9 C16 C7 179.6(4) . . . . ?
C35 C7 C16 C9 -1.0(8) . . . . ?
C14S C15S C16S C19S 174(11) . . . 2_746 ?
C18S C15S C16S C19S 177(12) 2_746 . . 2_746 ?
C13S C15S C16S C19S 176(14) 2_746 . . 2_746 ?
C14S C15S C16S C13S -2(3) . . . 2_746 ?
C18S C15S C16S C13S 2(3) 2_746 . . 2_746 ?
C19S C15S C16S C13S -176(14) 2_746 . . 2_746 ?
C14S C15S C16S C17S -9(4) . . . . ?
C18S C15S C16S C17S -6(4) 2_746 . . . ?
C13S C15S C16S C17S -7.9(19) 2_746 . . . ?
C19S C15S C16S C17S 177(15) 2_746 . . . ?
C19 C13 C17 C42 124.9(5) . . . . ?
C30 C13 C17 C42 -122.3(5) . . . . ?
C19 C13 C17 C37 -57.1(5) . . . . ?
C30 C13 C17 C37 55.7(5) . . . . ?
C19S C16S C17S C13S -173(8) 2_746 . . 2_746 ?
C15S C16S C17S C13S 9(2) . . . 2_746 ?
C19S C16S C17S C14S -176(6) 2_746 . . 2_746 ?
C13S C16S C17S C14S -3(2) 2_746 . . 2_746 ?
C15S C16S C17S C14S 6(4) . . . 2_746 ?
C19S C16S C17S C18S -174(7) 2_746 . . . ?
C13S C16S C17S C18S -1(3) 2_746 . . . ?
C15S C16S C17S C18S 8(4) . . . . ?
C13S C16S C17S C19S 173(8) 2_746 . . 2_746 ?
C15S C16S C17S C19S -178(10) . . . 2_746 ?
C13S C17S C18S C14S -174(11) 2_746 . . 2_746 ?
C16S C17S C18S C14S -172(10) . . . 2_746 ?
C19S C17S C18S C14S -175(9) 2_746 . . 2_746 ?
C16S C17S C18S C13S 1(3) . . . 2_746 ?
C14S C17S C18S C13S 174(11) 2_746 . . 2_746 ?
C19S C17S C18S C13S -1(3) 2_746 . . 2_746 ?
C13S C17S C18S C15S -179(10) 2_746 . . 2_746 ?
C16S C17S C18S C15S -178(9) . . . 2_746 ?
C14S C17S C18S C15S -5(4) 2_746 . . 2_746 ?
C19S C17S C18S C15S -180(8) 2_746 . . 2_746 ?
C13S C17S C18S C13S -12(3) 2_746 . . . ?
C16S C17S C18S C13S -11(4) . . . . ?
C14S C17S C18S C13S 162(13) 2_746 . . . ?
C19S C17S C18S C13S -13(5) 2_746 . . . ?
C13S C17S C18S C18S -6.0(16) 2_746 . . 2_746 ?
C16S C17S C18S C18S -5(3) . . . 2_746 ?
C14S C17S C18S C18S 168(12) 2_746 . . 2_746 ?
C19S C17S C18S C18S -7(4) 2_746 . . 2_746 ?
C16S C13S C18S C14S -26(18) 2_746 . . 2_746 ?
C18S C13S C18S C14S 160(19) 2_746 . . 2_746 ?
C17S C13S C18S C14S -154(15) 2_746 . . 2_746 ?
C14S C13S C18S C14S 163(16) . . . 2_746 ?
C15S C13S C18S C14S -24(16) 2_746 . . 2_746 ?
C19S C13S C18S C14S -26(18) . . . 2_746 ?
C13S C13S C18S C14S 160(19) 2_746 . . 2_746 ?
C16S C13S C18S C13S 173(4) 2_746 . . 2_746 ?
C18S C13S C18S C13S 0.000(4) 2_746 . . 2_746 ?
C17S C13S C18S C13S 46(10) 2_746 . . 2_746 ?
C14S C13S C18S C13S 3(3) . . . 2_746 ?
C15S C13S C18S C13S 175(3) 2_746 . . 2_746 ?
C19S C13S C18S C13S 174(3) . . . 2_746 ?
C14S C13S C18S C13S -160(19) 2_746 . . 2_746 ?
C16S C13S C18S C15S -2(3) 2_746 . . 2_746 ?
C18S C13S C18S C15S -175(3) 2_746 . . 2_746 ?
C17S C13S C18S C15S -130(10) 2_746 . . 2_746 ?
C14S C13S C18S C15S -172.8(16) . . . 2_746 ?
C19S C13S C18S C15S -1(3) . . . 2_746 ?
C14S C13S C18S C15S 24(16) 2_746 . . 2_746 ?
C13S C13S C18S C15S -175(3) 2_746 . . 2_746 ?
C16S C13S C18S C17S -177(4) 2_746 . . . ?
C18S C13S C18S C17S 10(3) 2_746 . . . ?
C17S C13S C18S C17S 55(12) 2_746 . . . ?
C14S C13S C18S C17S 12(5) . . . . ?
C15S C13S C18S C17S -175(5) 2_746 . . . ?
C19S C13S C18S C17S -176(3) . . . . ?
C14S C13S C18S C17S -151(20) 2_746 . . . ?
C13S C13S C18S C17S 10(3) 2_746 . . . ?
C16S C13S C18S C18S 173(4) 2_746 . . 2_746 ?
C17S C13S C18S C18S 46(10) 2_746 . . 2_746 ?
C14S C13S C18S C18S 3(3) . . . 2_746 ?
C15S C13S C18S C18S 175(3) 2_746 . . 2_746 ?
C19S C13S C18S C18S 174(3) . . . 2_746 ?
C14S C13S C18S C18S -160(19) 2_746 . . 2_746 ?
C13S C13S C18S C18S 0.000(4) 2_746 . . 2_746 ?
C2 C11 C19 C12 0.7(7) . . . . ?
C10 C11 C19 C12 -178.6(4) . . . . ?
C2 C11 C19 C13 -179.9(4) . . . . ?
C10 C11 C19 C13 0.8(6) . . . . ?
C20 C12 C19 C11 0.7(7) . . . . ?
C20 C12 C19 C13 -178.6(4) . . . . ?
C17 C13 C19 C11 55.8(5) . . . . ?
C30 C13 C19 C11 -56.1(5) . . . . ?
C17 C13 C19 C12 -124.8(5) . . . . ?
C30 C13 C19 C12 123.3(5) . . . . ?
C18S C13S C19S C16S 168(15) 2_746 . . 2_746 ?
C17S C13S C19S C16S 166(16) 2_746 . . 2_746 ?
C14S C13S C19S C16S 166(15) . . . 2_746 ?
C18S C13S C19S C16S -4(15) . . . 2_746 ?
C15S C13S C19S C16S -5(15) 2_746 . . 2_746 ?
C14S C13S C19S C16S -7(15) 2_746 . . 2_746 ?
C13S C13S C19S C16S 14(18) 2_746 . . 2_746 ?
C16S C13S C19S C17S -166(16) 2_746 . . 2_746 ?
C18S C13S C19S C17S 2(3) 2_746 . . 2_746 ?
C14S C13S C19S C17S -0.4(17) . . . 2_746 ?
C18S C13S C19S C17S -170(3) . . . 2_746 ?
C15S C13S C19S C17S -171.2(18) 2_746 . . 2_746 ?
C14S C13S C19S C17S -173(2) 2_746 . . 2_746 ?
C13S C13S C19S C17S -153(9) 2_746 . . 2_746 ?
C16S C13S C19S C15S 5(15) 2_746 . . 2_746 ?
C18S C13S C19S C15S 173(4) 2_746 . . 2_746 ?
C17S C13S C19S C15S 171.2(18) 2_746 . . 2_746 ?
C14S C13S C19S C15S 171(2) . . . 2_746 ?
C18S C13S C19S C15S 1(2) . . . 2_746 ?
C14S C13S C19S C15S -2.0(14) 2_746 . . 2_746 ?
C13S C13S C19S C15S 18(8) 2_746 . . 2_746 ?
C2 C8 C20 C12 0.4(9) . . . . ?
C19 C12 C20 C8 -1.2(8) . . . . ?
C31 C4 C22 C43 124.3(5) . . . . ?
C1 C4 C22 C43 -124.2(5) . . . . ?
C31 C4 C22 C28 -55.5(5) . . . . ?
C1 C4 C22 C28 56.0(5) . . . . ?
C26S C21S C22S C23S -3.3(13) . . . . ?
C20S C21S C22S C23S 174.2(9) . . . . ?
C21S C22S C23S C24S 1.2(10) . . . . ?
C27 C21 C24 C38 0.7(7) . . . . ?
C22S C23S C24S C25S 7.3(14) . . . . ?
C36 C5 C25 C42 -178.6(5) . . . . ?
C36 C5 C25 C40 0.6(7) . . . . ?
C23S C24S C25S C26S -12.2(18) . . . . ?
C41 C1 C26 C32 1.7(7) . . . . ?
C4 C1 C26 C32 -179.2(4) . . . . ?
C41 C1 C26 C14 -179.6(4) . . . . ?
C4 C1 C26 C14 -0.5(6) . . . . ?
C28 C14 C26 C32 -125.0(5) . . . . ?
C9 C14 C26 C32 123.8(5) . . . . ?
C28 C14 C26 C1 56.4(5) . . . . ?
C9 C14 C26 C1 -54.9(5) . . . . ?
C24S C25S C26S C21S 9(2) . . . . ?
C20S C21S C26S C25S -179.3(15) . . . . ?
C22S C21S C26S C25S -2(2) . . . . ?
C24 C21 C27 C15 0.7(7) . . . . ?
C30 C15 C27 C21 -2.1(7) . . . . ?
C10 C15 C27 C21 177.7(4) . . . . ?
C34 C18 C28 C22 1.3(7) . . . . ?
C34 C18 C28 C14 -178.8(4) . . . . ?
C43 C22 C28 C18 0.0(7) . . . . ?
C4 C22 C28 C18 179.7(4) . . . . ?
C43 C22 C28 C14 -180.0(4) . . . . ?
C4 C22 C28 C14 -0.2(6) . . . . ?
C26 C14 C28 C18 124.0(5) . . . . ?
C9 C14 C28 C18 -125.1(5) . . . . ?
C26 C14 C28 C22 -56.0(5) . . . . ?
C9 C14 C28 C22 54.9(5) . . . . ?
C27 C15 C30 C38 2.0(7) . . . . ?
C10 C15 C30 C38 -177.8(4) . . . . ?
C27 C15 C30 C13 -178.6(4) . . . . ?
C10 C15 C30 C13 1.6(5) . . . . ?
C19 C13 C30 C38 -126.2(5) . . . . ?
C17 C13 C30 C38 121.4(5) . . . . ?
C19 C13 C30 C15 54.5(5) . . . . ?
C17 C13 C30 C15 -57.9(5) . . . . ?
C27S C29S C30S C28S -171(3) . . . . ?
C35 C3 C31 C9 -0.1(7) . . . . ?
C35 C3 C31 C4 -178.7(4) . . . . ?
C16 C9 C31 C3 1.1(7) . . . . ?
C14 C9 C31 C3 -179.1(4) . . . . ?
C16 C9 C31 C4 179.8(4) . . . . ?
C14 C9 C31 C4 -0.3(6) . . . . ?
C1 C4 C31 C3 122.7(5) . . . . ?
C22 C4 C31 C3 -126.2(5) . . . . ?
C1 C4 C31 C9 -55.9(5) . . . . ?
C22 C4 C31 C9 55.2(5) . . . . ?
C1 C26 C32 C36 179.3(4) . . . . ?
C14 C26 C32 C36 0.8(7) . . . . ?
C1 C26 C32 C39 -0.4(7) . . . . ?
C14 C26 C32 C39 -178.9(4) . . . . ?
C44 C29 C33 C37 179.4(5) . . . . ?
C44 C29 C33 C40 0.3(7) . . . . ?
C43 C6 C34 C18 1.0(8) . . . . ?
C28 C18 C34 C6 -1.7(7) . . . . ?
C16 C7 C35 C3 1.9(8) . . . . ?
C31 C3 C35 C7 -1.3(8) . . . . ?
C25 C5 C36 C32 0.3(7) . . . . ?
C26 C32 C36 C5 179.6(5) . . . . ?
C39 C32 C36 C5 -0.7(7) . . . . ?
C29 C33 C37 C17 -178.5(4) . . . . ?
C40 C33 C37 C17 0.5(7) . . . . ?
C29 C33 C37 C10 0.2(7) . . . . ?
C40 C33 C37 C10 179.2(4) . . . . ?
C42 C17 C37 C33 -1.1(7) . . . . ?
C13 C17 C37 C33 -179.3(4) . . . . ?
C42 C17 C37 C10 -179.9(4) . . . . ?
C13 C17 C37 C10 1.8(5) . . . . ?
C15 C10 C37 C33 122.4(5) . . . . ?
C11 C10 C37 C33 -124.4(5) . . . . ?
C15 C10 C37 C17 -58.8(5) . . . . ?
C11 C10 C37 C17 54.4(5) . . . . ?
C15 C30 C38 C24 -0.6(7) . . . . ?
C13 C30 C38 C24 -179.9(4) . . . . ?
C21 C24 C38 C30 -0.8(7) . . . . ?
C41 C23 C39 C40 179.2(4) . . . . ?
C44 C23 C39 C40 0.2(6) . . . . ?
C41 C23 C39 C32 -1.1(6) . . . . ?
C44 C23 C39 C32 179.8(4) . . . . ?
C26 C32 C39 C23 0.1(6) . . . . ?
C36 C32 C39 C23 -179.6(4) . . . . ?
C26 C32 C39 C40 179.8(4) . . . . ?
C36 C32 C39 C40 0.1(6) . . . . ?
C37 C33 C40 C39 -178.1(4) . . . . ?
C29 C33 C40 C39 1.0(6) . . . . ?
C37 C33 C40 C25 0.2(6) . . . . ?
C29 C33 C40 C25 179.3(4) . . . . ?
C23 C39 C40 C33 -1.2(6) . . . . ?
C32 C39 C40 C33 179.1(4) . . . . ?
C23 C39 C40 C25 -179.5(4) . . . . ?
C32 C39 C40 C25 0.9(6) . . . . ?
C42 C25 C40 C33 -0.3(6) . . . . ?
C5 C25 C40 C33 -179.5(4) . . . . ?
C42 C25 C40 C39 178.0(4) . . . . ?
C5 C25 C40 C39 -1.2(6) . . . . ?
C26 C1 C41 C23 -2.8(7) . . . . ?
C4 C1 C41 C23 178.3(4) . . . . ?
C26 C1 C41 Br2 175.3(4) . . . . ?
C4 C1 C41 Br2 -3.6(6) . . . . ?
C39 C23 C41 C1 2.5(7) . . . . ?
C44 C23 C41 C1 -178.5(4) . . . . ?
C39 C23 C41 Br2 -175.7(3) . . . . ?
C44 C23 C41 Br2 3.4(6) . . . . ?
C37 C17 C42 C25 1.0(7) . . . . ?
C13 C17 C42 C25 178.9(4) . . . . ?
C37 C17 C42 Br1 179.0(3) . . . . ?
C13 C17 C42 Br1 -3.1(6) . . . . ?
C5 C25 C42 C17 178.9(4) . . . . ?
C40 C25 C42 C17 -0.3(7) . . . . ?
C5 C25 C42 Br1 0.9(6) . . . . ?
C40 C25 C42 Br1 -178.3(3) . . . . ?
C28 C22 C43 C6 -0.8(7) . . . . ?
C4 C22 C43 C6 179.5(4) . . . . ?
C34 C6 C43 C22 0.3(7) . . . . ?
C33 C29 C44 C23 -1.4(7) . . . . ?
C41 C23 C44 C29 -177.9(4) . . . . ?
C39 C23 C44 C29 1.1(7) . . . . ?
C78 C45 C54 C85 1.0(8) . . . . ?
C84 C53 C56 C80 1.0(7) . . . . ?
C84 C53 C56 C74 -177.5(5) . . . . ?
C86 C47 C59 C46 -0.4(7) . . . . ?
C82 C47 C59 C46 -179.2(4) . . . . ?
C63 C46 C59 C47 -0.3(8) . . . . ?
C81 C55 C62 C73 -178.5(4) . . . . ?
C66 C55 C62 C73 0.4(6) . . . . ?
C81 C55 C62 C83 1.2(6) . . . . ?
C66 C55 C62 C83 -180.0(4) . . . . ?
C86 C58 C63 C46 -0.7(8) . . . . ?
C59 C46 C63 C58 0.8(8) . . . . ?
C75 C51 C64 C48 -1.0(7) . . . . ?
C76 C51 C64 C48 179.7(4) . . . . ?
C87 C48 C64 C51 1.6(7) . . . . ?
C83 C60 C65 C52 -0.8(7) . . . . ?
C76 C60 C65 C52 179.2(4) . . . . ?
C83 C60 C65 C82 179.3(4) . . . . ?
C76 C60 C65 C82 -0.8(6) . . . . ?
C73 C52 C65 C60 -0.9(7) . . . . ?
Br3 C52 C65 C60 178.4(4) . . . . ?
C73 C52 C65 C82 179.1(5) . . . . ?
Br3 C52 C65 C82 -1.6(6) . . . . ?
C71 C50 C66 C72 179.7(5) . . . . ?
C71 C50 C66 C55 -0.8(7) . . . . ?
C81 C55 C66 C72 -1.1(6) . . . . ?
C62 C55 C66 C72 -179.9(4) . . . . ?
C81 C55 C66 C50 179.4(4) . . . . ?
C62 C55 C66 C50 0.6(6) . . . . ?
C81 C57 C67 C72 -0.4(7) . . . . ?
Br4 C57 C67 C72 176.2(4) . . . . ?
C81 C57 C67 C74 179.0(5) . . . . ?
Br4 C57 C67 C74 -4.3(6) . . . . ?
C78 C68 C69 C85 -0.1(7) . . . . ?
C78 C68 C69 C74 -178.5(5) . . . . ?
C66 C50 C71 C73 0.0(7) . . . . ?
C50 C66 C72 C67 -179.5(4) . . . . ?
C55 C66 C72 C67 1.0(7) . . . . ?
C50 C66 C72 C79 2.2(8) . . . . ?
C55 C66 C72 C79 -177.3(4) . . . . ?
C57 C67 C72 C66 -0.2(7) . . . . ?
C74 C67 C72 C66 -179.8(4) . . . . ?
C57 C67 C72 C79 178.3(4) . . . . ?
C74 C67 C72 C79 -1.3(6) . . . . ?
C55 C62 C73 C52 178.9(4) . . . . ?
C83 C62 C73 C52 -0.8(7) . . . . ?
C55 C62 C73 C71 -1.1(6) . . . . ?
C83 C62 C73 C71 179.2(4) . . . . ?
C65 C52 C73 C62 1.6(7) . . . . ?
Br3 C52 C73 C62 -177.7(3) . . . . ?
C65 C52 C73 C71 -178.3(4) . . . . ?
Br3 C52 C73 C71 2.3(6) . . . . ?
C50 C71 C73 C62 0.9(7) . . . . ?
C50 C71 C73 C52 -179.1(5) . . . . ?
C53 C56 C74 C67 120.7(5) . . . . ?
C80 C56 C74 C67 -58.0(5) . . . . ?
C53 C56 C74 C69 -124.8(5) . . . . ?
C80 C56 C74 C69 56.5(5) . . . . ?
C57 C67 C74 C56 -121.2(5) . . . . ?
C72 C67 C74 C56 58.3(5) . . . . ?
C57 C67 C74 C69 124.6(5) . . . . ?
C72 C67 C74 C69 -55.9(5) . . . . ?
C68 C69 C74 C56 121.8(5) . . . . ?
C85 C69 C74 C56 -56.7(5) . . . . ?
C68 C69 C74 C67 -125.0(5) . . . . ?
C85 C69 C74 C67 56.5(5) . . . . ?
C87 C70 C75 C51 0.9(7) . . . . ?
C87 C70 C75 C82 -178.1(4) . . . . ?
C64 C51 C75 C70 -0.2(7) . . . . ?
C76 C51 C75 C70 179.2(4) . . . . ?
C64 C51 C75 C82 178.9(4) . . . . ?
C76 C51 C75 C82 -1.7(5) . . . . ?
C64 C51 C76 C86 -123.3(5) . . . . ?
C75 C51 C76 C86 57.3(5) . . . . ?
C64 C51 C76 C60 124.6(5) . . . . ?
C75 C51 C76 C60 -54.8(5) . . . . ?
C65 C60 C76 C51 56.1(5) . . . . ?
C83 C60 C76 C51 -124.0(5) . . . . ?
C65 C60 C76 C86 -56.7(5) . . . . ?
C83 C60 C76 C86 123.3(5) . . . . ?
C83 C49 C77 C81 0.4(7) . . . . ?
C54 C45 C78 C68 -0.5(9) . . . . ?
C69 C68 C78 C45 0.0(8) . . . . ?
C66 C72 C79 C80 123.1(5) . . . . ?
C67 C72 C79 C80 -55.3(5) . . . . ?
C66 C72 C79 C85 -125.0(5) . . . . ?
C67 C72 C79 C85 56.5(5) . . . . ?
C53 C56 C80 C61 0.8(7) . . . . ?
C74 C56 C80 C61 179.5(4) . . . . ?
C53 C56 C80 C79 -178.8(4) . . . . ?
C74 C56 C80 C79 0.0(6) . . . . ?
C88 C61 C80 C56 -2.0(7) . . . . ?
C88 C61 C80 C79 177.4(5) . . . . ?
C85 C79 C80 C56 -54.9(5) . . . . ?
C72 C79 C80 C56 56.2(5) . . . . ?
C85 C79 C80 C61 125.6(5) . . . . ?
C72 C79 C80 C61 -123.3(5) . . . . ?
C67 C57 C81 C55 0.3(7) . . . . ?
Br4 C57 C81 C55 -176.3(3) . . . . ?
C67 C57 C81 C77 -179.1(4) . . . . ?
Br4 C57 C81 C77 4.3(6) . . . . ?
C66 C55 C81 C57 0.5(7) . . . . ?
C62 C55 C81 C57 179.3(4) . . . . ?
C66 C55 C81 C77 179.9(4) . . . . ?
C62 C55 C81 C77 -1.3(6) . . . . ?
C49 C77 C81 C57 179.9(5) . . . . ?
C49 C77 C81 C55 0.5(7) . . . . ?
C60 C65 C82 C75 -55.7(5) . . . . ?
C52 C65 C82 C75 124.3(5) . . . . ?
C60 C65 C82 C47 56.8(5) . . . . ?
C52 C65 C82 C47 -123.1(5) . . . . ?
C70 C75 C82 C65 -123.9(5) . . . . ?
C51 C75 C82 C65 57.1(5) . . . . ?
C70 C75 C82 C47 125.4(5) . . . . ?
C51 C75 C82 C47 -53.6(5) . . . . ?
C59 C47 C82 C65 121.9(5) . . . . ?
C86 C47 C82 C65 -57.0(5) . . . . ?
C59 C47 C82 C75 -126.4(5) . . . . ?
C86 C47 C82 C75 54.7(5) . . . . ?
C65 C60 C83 C49 -178.6(5) . . . . ?
C76 C60 C83 C49 1.5(7) . . . . ?
C65 C60 C83 C62 1.6(7) . . . . ?
C76 C60 C83 C62 -178.3(4) . . . . ?
C77 C49 C83 C60 179.7(5) . . . . ?
C77 C49 C83 C62 -0.5(7) . . . . ?
C73 C62 C83 C60 -0.8(6) . . . . ?
C55 C62 C83 C60 179.5(4) . . . . ?
C73 C62 C83 C49 179.4(4) . . . . ?
C55 C62 C83 C49 -0.3(6) . . . . ?
C56 C53 C84 C88 -1.6(8) . . . . ?
C45 C54 C85 C69 -1.1(7) . . . . ?
C45 C54 C85 C79 177.3(5) . . . . ?
C68 C69 C85 C54 0.6(7) . . . . ?
C74 C69 C85 C54 179.2(4) . . . . ?
C68 C69 C85 C79 -177.9(4) . . . . ?
C74 C69 C85 C79 0.7(6) . . . . ?
C80 C79 C85 C54 -123.9(5) . . . . ?
C72 C79 C85 C54 125.2(5) . . . . ?
C80 C79 C85 C69 54.5(5) . . . . ?
C72 C79 C85 C69 -56.4(5) . . . . ?
C63 C58 C86 C47 -0.1(7) . . . . ?
C63 C58 C86 C76 178.8(4) . . . . ?
C59 C47 C86 C58 0.6(7) . . . . ?
C82 C47 C86 C58 179.6(4) . . . . ?
C59 C47 C86 C76 -178.4(4) . . . . ?
C82 C47 C86 C76 0.5(5) . . . . ?
C51 C76 C86 C58 125.0(5) . . . . ?
C60 C76 C86 C58 -122.5(5) . . . . ?
C51 C76 C86 C47 -56.0(5) . . . . ?
C60 C76 C86 C47 56.4(5) . . . . ?
C64 C48 C87 C70 -0.9(8) . . . . ?
C75 C70 C87 C48 -0.3(7) . . . . ?
C53 C84 C88 C61 0.3(9) . . . . ?
C80 C61 C88 C84 1.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.095
