# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_sz
_database_code_depnum_ccdc_archive 'CCDC 893620'
#TrackingRef 'Br-SBDP.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H28 B2 Br8 Cl4 F4 N4 O4 S8'
_chemical_formula_sum            'C60 H28 B2 Br8 Cl4 F4 N4 O4 S8'
_chemical_formula_weight         2004.04
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.151(5)
_cell_length_b                   13.400(6)
_cell_length_c                   13.655(6)
_cell_angle_alpha                77.677(8)
_cell_angle_beta                 67.185(7)
_cell_angle_gamma                66.388(7)
_cell_volume                     1719.2(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4615
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.18
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             970
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13009
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6626
_reflns_number_gt                4780
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8440(7) 1.0188(5) 0.8974(6) 0.0449(17) Uani 1 1 d . . .
Br1 Br 1.02826(6) 1.42547(5) 0.26832(5) 0.04550(17) Uani 1 1 d . . .
Br2 Br 1.29861(6) 0.66546(5) 0.69615(5) 0.04301(16) Uani 1 1 d . . .
Br3 Br 0.93607(6) 0.70297(6) 1.22194(5) 0.05243(19) Uani 1 1 d . . .
Br4 Br 0.21061(8) 1.49425(7) 1.40503(6) 0.0558(3) Uani 0.854(2) 1 d P A 1
Br4' Br 0.2056(5) 1.3045(4) 1.6066(3) 0.0539(15) Uani 0.146(2) 1 d P . 2
C1 C 1.0755(6) 1.2837(5) 0.3245(5) 0.0501(16) Uani 1 1 d . . .
C2 C 1.1732(6) 1.1923(5) 0.2727(6) 0.0492(15) Uani 1 1 d . . .
H2 H 1.2226 1.1918 0.2000 0.059 Uiso 1 1 calc R . .
C3 C 1.1878(7) 1.1012(6) 0.3433(5) 0.0522(16) Uani 1 1 d . . .
H3 H 1.2472 1.0319 0.3210 0.063 Uiso 1 1 calc R . .
C4 C 1.1095(6) 1.1190(5) 0.4484(5) 0.0432(14) Uani 1 1 d . . .
C5 C 1.0997(6) 1.0460(5) 0.5409(5) 0.0419(14) Uani 1 1 d . . .
C6 C 1.0099(7) 1.0662(5) 0.6425(5) 0.0469(14) Uani 1 1 d . . .
H6 H 0.9387 1.1325 0.6624 0.056 Uiso 1 1 calc R . .
C7 C 1.0385(6) 0.9755(5) 0.7119(4) 0.0396(13) Uani 1 1 d . . .
C8 C 1.1538(6) 0.8828(5) 0.6625(5) 0.0436(14) Uani 1 1 d . . .
C9 C 1.1676(6) 0.7940(5) 0.7444(5) 0.0487(15) Uani 1 1 d . . .
C10 C 1.0608(6) 0.8426(5) 0.8379(5) 0.0469(15) Uani 1 1 d . . .
C11 C 1.0282(6) 0.7950(5) 0.9465(5) 0.0447(14) Uani 1 1 d . . .
C12 C 0.9273(6) 0.8557(5) 1.0277(5) 0.0425(13) Uani 1 1 d . . .
C13 C 0.8790(6) 0.8309(5) 1.1390(5) 0.0448(14) Uani 1 1 d . . .
C14 C 0.7796(5) 0.9202(4) 1.1816(5) 0.0380(13) Uani 1 1 d . A .
C15 C 0.7594(6) 1.0010(5) 1.1009(4) 0.0396(13) Uani 1 1 d . . .
C16 C 0.6520(5) 1.1038(4) 1.1374(5) 0.0357(12) Uani 1 1 d . . .
H16 H 0.6280 1.1658 1.0928 0.043 Uiso 1 1 calc R . .
C17 C 0.5917(6) 1.0988(5) 1.2428(5) 0.0428(14) Uani 1 1 d . A .
C18 C 0.4833(6) 1.1854(5) 1.3168(5) 0.0433(14) Uani 1 1 d . . .
C19 C 0.4189(14) 1.1663(9) 1.4312(9) 0.039(3) Uani 0.854(2) 1 d P A 1
H19A H 0.4381 1.1001 1.4714 0.047 Uiso 0.854(2) 1 calc PR A 1
C20 C 0.3215(6) 1.2688(5) 1.4688(5) 0.0400(13) Uani 1 1 d . . .
C21 C 0.3179(6) 1.3492(6) 1.3825(5) 0.0518(17) Uani 1 1 d . A .
C22 C 1.1193(4) 0.6803(2) 0.9595(3) 0.0408(13) Uani 1 1 d G . .
C23 C 1.2227(4) 0.6518(2) 1.0039(3) 0.0441(14) Uani 1 1 d G . .
H23 H 1.2368 0.7056 1.0267 0.053 Uiso 1 1 calc R . .
C24 C 1.3050(3) 0.5429(3) 1.0143(3) 0.0474(15) Uani 1 1 d G . .
H24 H 1.3742 0.5238 1.0440 0.057 Uiso 1 1 calc R . .
C25 C 1.2840(4) 0.4625(2) 0.9803(3) 0.0436(14) Uani 1 1 d G . .
C26 C 1.1806(4) 0.4910(2) 0.9359(3) 0.0425(14) Uani 1 1 d G . .
H26 H 1.1665 0.4372 0.9132 0.051 Uiso 1 1 calc R . .
C27 C 1.0983(3) 0.5999(3) 0.9256(3) 0.0447(14) Uani 1 1 d G . .
H27 H 1.0291 0.6190 0.8959 0.054 Uiso 1 1 calc R . .
C28 C 1.3775(6) 0.3455(5) 0.9857(5) 0.0447(14) Uani 1 1 d . . .
C29 C 1.4180(6) 0.1652(5) 0.9605(5) 0.0450(14) Uani 1 1 d . . .
H29A H 1.5112 0.1610 0.9174 0.067 Uiso 1 1 calc R . .
H29B H 1.3871 0.1268 0.9290 0.067 Uiso 1 1 calc R . .
H29C H 1.4162 0.1328 1.0307 0.067 Uiso 1 1 calc R . .
C30 C 0.4201(7) 1.5546(5) 1.3027(6) 0.0575(18) Uani 1 1 d . . .
H30B H 0.4850 1.5082 1.2448 0.069 Uiso 1 1 calc R . .
H30A H 0.3961 1.5065 1.3652 0.069 Uiso 1 1 calc R . .
C19' C 0.41(2) 1.30(2) 1.278(19) 0.05(5) Uani 0.146(2) 1 d P A 2
H19B H 0.4111 1.3329 1.2095 0.061 Uiso 0.146(2) 1 calc PR A 2
Cl1 Cl 0.26794(17) 1.62810(14) 1.27076(13) 0.0575(4) Uani 1 1 d . . .
Cl2 Cl 0.51234(17) 1.62204(13) 1.32815(14) 0.0549(4) Uani 1 1 d . . .
F1 F 0.7370(4) 1.0188(3) 0.8781(3) 0.0564(10) Uani 1 1 d . . .
F2 F 0.8410(3) 1.1258(3) 0.8888(3) 0.0443(8) Uani 1 1 d . . .
N1 N 0.9846(5) 0.9504(4) 0.8182(4) 0.0463(12) Uani 1 1 d . . .
N2 N 0.8493(5) 0.9626(4) 1.0064(4) 0.0436(12) Uani 1 1 d . . .
O1 O 1.4810(5) 0.3180(3) 1.0078(3) 0.0520(11) Uani 1 1 d . . .
O2 O 1.3270(5) 0.2785(3) 0.9671(4) 0.0521(11) Uani 1 1 d . . .
S1 S 1.00785(16) 1.25625(13) 0.45994(13) 0.0442(3) Uani 1 1 d . . .
S2 S 1.22393(18) 0.91169(13) 0.52996(14) 0.0522(4) Uani 1 1 d . . .
S3 S 0.66210(17) 0.96854(13) 1.30538(12) 0.0471(4) Uani 1 1 d . . .
S4 S 0.4332(12) 1.3132(11) 1.2626(9) 0.0549(14) Uani 0.854(2) 1 d P A 1
S4' S 0.435(2) 1.1314(19) 1.445(2) 0.063(7) Uani 0.146(2) 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.040(4) 0.028(3) 0.049(4) -0.002(3) -0.022(3) 0.011(3)
Br1 0.0433(3) 0.0465(4) 0.0447(3) 0.0127(3) -0.0201(3) -0.0167(3)
Br2 0.0414(3) 0.0436(3) 0.0459(3) -0.0168(3) -0.0110(3) -0.0136(3)
Br3 0.0448(3) 0.0506(4) 0.0394(3) 0.0103(3) -0.0127(3) -0.0029(3)
Br4 0.0470(4) 0.0489(5) 0.0484(5) -0.0170(3) -0.0163(3) 0.0127(3)
Br4' 0.046(2) 0.054(3) 0.040(2) 0.0080(19) -0.0128(19) -0.003(2)
C1 0.035(3) 0.048(4) 0.048(4) 0.000(3) -0.005(3) -0.006(3)
C2 0.046(3) 0.043(4) 0.059(4) -0.016(3) -0.008(3) -0.019(3)
C3 0.050(4) 0.057(4) 0.036(3) 0.007(3) -0.009(3) -0.015(3)
C4 0.050(3) 0.035(3) 0.044(3) -0.009(3) -0.009(3) -0.018(3)
C5 0.045(3) 0.030(3) 0.043(3) -0.017(3) -0.005(3) -0.008(2)
C6 0.050(3) 0.043(3) 0.042(3) -0.004(3) -0.019(3) -0.007(3)
C7 0.038(3) 0.035(3) 0.034(3) -0.018(2) 0.008(2) -0.012(2)
C8 0.028(3) 0.039(3) 0.051(4) -0.006(3) -0.010(3) -0.002(2)
C9 0.044(3) 0.039(3) 0.044(3) -0.013(3) -0.008(3) 0.001(3)
C10 0.041(3) 0.033(3) 0.049(4) 0.000(3) -0.015(3) 0.004(3)
C11 0.033(3) 0.036(3) 0.045(3) -0.008(3) -0.010(3) 0.009(2)
C12 0.037(3) 0.041(3) 0.052(4) -0.004(3) -0.023(3) -0.007(3)
C13 0.050(3) 0.038(3) 0.042(3) -0.004(3) -0.014(3) -0.012(3)
C14 0.028(3) 0.021(3) 0.049(3) 0.003(2) -0.011(2) 0.001(2)
C15 0.037(3) 0.033(3) 0.033(3) -0.008(2) -0.013(2) 0.007(2)
C16 0.025(2) 0.028(3) 0.040(3) -0.009(2) -0.003(2) 0.000(2)
C17 0.043(3) 0.036(3) 0.047(4) -0.012(3) -0.010(3) -0.012(3)
C18 0.033(3) 0.043(3) 0.055(4) -0.025(3) -0.005(3) -0.014(3)
C19 0.033(5) 0.033(7) 0.033(5) -0.017(5) -0.010(4) 0.012(5)
C20 0.034(3) 0.046(3) 0.039(3) -0.017(3) -0.008(2) -0.011(3)
C21 0.043(3) 0.057(4) 0.045(4) -0.021(3) -0.023(3) 0.010(3)
C22 0.043(3) 0.039(3) 0.037(3) 0.002(2) -0.012(2) -0.016(3)
C23 0.039(3) 0.047(3) 0.044(3) -0.012(3) -0.014(3) -0.009(3)
C24 0.049(3) 0.030(3) 0.046(3) -0.011(3) -0.013(3) 0.003(3)
C25 0.045(3) 0.036(3) 0.045(3) -0.006(3) -0.019(3) -0.004(3)
C26 0.038(3) 0.024(3) 0.049(3) -0.014(2) -0.015(3) 0.012(2)
C27 0.039(3) 0.036(3) 0.052(4) 0.016(3) -0.022(3) -0.010(3)
C28 0.045(3) 0.037(3) 0.043(3) -0.003(3) -0.015(3) -0.004(3)
C29 0.046(3) 0.045(3) 0.043(3) 0.005(3) -0.021(3) -0.013(3)
C30 0.057(4) 0.043(4) 0.051(4) -0.001(3) -0.015(3) 0.000(3)
C19' 0.04(9) 0.04(6) 0.04(7) -0.02(5) -0.01(6) 0.01(5)
Cl1 0.0484(8) 0.0515(9) 0.0488(9) -0.0146(7) -0.0164(7) 0.0113(7)
Cl2 0.0479(8) 0.0449(9) 0.0533(9) -0.0052(7) -0.0150(7) 0.0009(7)
F1 0.044(2) 0.055(2) 0.053(2) -0.0110(18) -0.0107(17) -0.0025(17)
F2 0.0453(18) 0.0364(18) 0.047(2) -0.0039(15) -0.0134(16) -0.0123(15)
N1 0.046(3) 0.041(3) 0.040(3) -0.006(2) -0.014(2) -0.002(2)
N2 0.041(3) 0.037(3) 0.041(3) -0.001(2) -0.010(2) -0.006(2)
O1 0.057(3) 0.034(2) 0.045(2) -0.0022(18) -0.018(2) 0.004(2)
O2 0.053(2) 0.039(2) 0.054(3) -0.018(2) -0.016(2) -0.001(2)
S1 0.0458(8) 0.0408(8) 0.0466(8) -0.0051(6) -0.0133(7) -0.0169(7)
S2 0.0538(9) 0.0366(8) 0.0510(9) -0.0150(7) -0.0049(7) -0.0073(7)
S3 0.0488(8) 0.0500(9) 0.0392(8) 0.0006(7) -0.0181(7) -0.0128(7)
S4 0.043(3) 0.054(3) 0.046(3) -0.0142(19) -0.012(2) 0.006(2)
S4' 0.028(8) 0.050(13) 0.083(12) 0.016(9) -0.006(7) -0.009(8)
_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
B1 F1 1.319(8) . ?
B1 F2 1.400(8) . ?
B1 N2 1.530(8) . ?
B1 N1 1.558(8) . ?
Br1 C1 1.834(7) . ?
Br2 C9 1.805(6) . ?
Br3 C13 1.867(6) . ?
Br3 Br4' 2.269(4) 2_678 ?
Br4 C21 1.847(6) . ?
Br4' C20 1.855(7) . ?
Br4' Br3 2.269(4) 2_678 ?
C1 C2 1.376(9) . ?
C1 S1 1.725(7) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(9) . ?
C4 S1 1.735(6) . ?
C5 C6 1.366(8) . ?
C5 S2 1.771(6) . ?
C6 C7 1.382(9) . ?
C6 H6 0.9300 . ?
C7 N1 1.363(8) . ?
C7 C8 1.434(8) . ?
C8 C9 1.452(9) . ?
C8 S2 1.698(7) . ?
C9 C10 1.423(8) . ?
C10 N1 1.381(8) . ?
C10 C11 1.451(9) . ?
C11 C12 1.357(8) . ?
C11 C22 1.483(6) . ?
C12 N2 1.383(7) . ?
C12 C13 1.415(9) . ?
C13 C14 1.316(8) . ?
C14 C15 1.388(8) . ?
C14 S3 1.750(6) . ?
C15 N2 1.342(7) . ?
C15 C16 1.445(7) . ?
C16 C17 1.332(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.503(8) . ?
C17 S3 1.783(7) . ?
C18 C19 1.460(14) . ?
C18 C19' 1.5(3) . ?
C18 S4 1.674(15) . ?
C18 S4' 1.71(3) . ?
C19 C20 1.414(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.419(9) . ?
C20 S4' 1.78(2) . ?
C21 C19' 1.5(2) . ?
C21 S4 1.666(13) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C28 1.501(6) . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.202(7) . ?
C28 O2 1.341(8) . ?
C29 O2 1.447(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Cl1 1.758(7) . ?
C30 Cl2 1.775(8) . ?
C30 H30B 0.9700 . ?
C30 H30A 0.9700 . ?
C19' H19B 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
F1 B1 F2 110.2(5) . . ?
F1 B1 N2 112.0(6) . . ?
F2 B1 N2 110.8(6) . . ?
F1 B1 N1 111.5(6) . . ?
F2 B1 N1 108.5(6) . . ?
N2 B1 N1 103.6(4) . . ?
C13 Br3 Br4' 116.4(2) . 2_678 ?
C20 Br4' Br3 162.8(4) . 2_678 ?
C2 C1 S1 112.5(5) . . ?
C2 C1 Br1 127.6(5) . . ?
S1 C1 Br1 119.5(4) . . ?
C1 C2 C3 110.8(6) . . ?
C1 C2 H2 124.6 . . ?
C3 C2 H2 124.6 . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 131.2(6) . . ?
C3 C4 S1 109.4(5) . . ?
C5 C4 S1 119.5(4) . . ?
C6 C5 C4 128.7(5) . . ?
C6 C5 S2 113.1(5) . . ?
C4 C5 S2 118.2(4) . . ?
C5 C6 C7 111.3(5) . . ?
C5 C6 H6 124.3 . . ?
C7 C6 H6 124.3 . . ?
N1 C7 C6 136.1(5) . . ?
N1 C7 C8 109.8(5) . . ?
C6 C7 C8 114.1(5) . . ?
C7 C8 C9 107.5(5) . . ?
C7 C8 S2 111.0(5) . . ?
C9 C8 S2 141.5(5) . . ?
C10 C9 C8 103.1(5) . . ?
C10 C9 Br2 142.3(5) . . ?
C8 C9 Br2 114.4(4) . . ?
N1 C10 C9 112.7(6) . . ?
N1 C10 C11 118.6(5) . . ?
C9 C10 C11 128.6(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 C22 124.7(5) . . ?
C10 C11 C22 114.4(5) . . ?
C11 C12 N2 119.9(6) . . ?
C11 C12 C13 132.0(6) . . ?
N2 C12 C13 108.1(5) . . ?
C14 C13 C12 107.0(6) . . ?
C14 C13 Br3 121.9(5) . . ?
C12 C13 Br3 131.1(5) . . ?
C13 C14 C15 108.9(5) . . ?
C13 C14 S3 140.8(5) . . ?
C15 C14 S3 110.3(4) . . ?
N2 C15 C14 109.7(5) . . ?
N2 C15 C16 135.9(5) . . ?
C14 C15 C16 114.4(5) . . ?
C17 C16 C15 111.6(5) . . ?
C17 C16 H16 124.2 . . ?
C15 C16 H16 124.2 . . ?
C16 C17 C18 131.0(6) . . ?
C16 C17 S3 113.2(4) . . ?
C18 C17 S3 115.7(5) . . ?
C19 C18 C17 125.0(7) . . ?
C19 C18 C19' 110(8) . . ?
C17 C18 C19' 124(9) . . ?
C19 C18 S4 118.1(7) . . ?
C17 C18 S4 117.0(6) . . ?
C17 C18 S4' 111.1(9) . . ?
C19' C18 S4' 124(8) . . ?
S4 C18 S4' 131.9(10) . . ?
C20 C19 C18 106.2(8) . . ?
C20 C19 H19A 126.9 . . ?
C18 C19 H19A 126.9 . . ?
C19 C20 C21 110.1(7) . . ?
C21 C20 S4' 120.0(10) . . ?
C19 C20 Br4' 129.3(7) . . ?
C21 C20 Br4' 120.6(5) . . ?
S4' C20 Br4' 119.3(9) . . ?
C20 C21 C19' 112(10) . . ?
C20 C21 S4 117.8(6) . . ?
C20 C21 Br4 121.2(4) . . ?
C19' C21 Br4 127(10) . . ?
S4 C21 Br4 120.2(6) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C11 122.5(3) . . ?
C27 C22 C11 117.5(3) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C28 119.6(3) . . ?
C24 C25 C28 120.3(3) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O1 C28 O2 126.0(6) . . ?
O1 C28 C25 122.6(6) . . ?
O2 C28 C25 111.4(5) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C30 Cl2 121.5(4) . . ?
Cl1 C30 H30B 107.0 . . ?
Cl2 C30 H30B 107.0 . . ?
Cl1 C30 H30A 107.0 . . ?
Cl2 C30 H30A 107.0 . . ?
H30B C30 H30A 106.7 . . ?
C21 C19' C18 100(10) . . ?
C7 N1 C10 106.9(5) . . ?
C7 N1 B1 126.6(5) . . ?
C10 N1 B1 125.0(5) . . ?
C15 N2 C12 106.3(5) . . ?
C15 N2 B1 125.6(5) . . ?
C12 N2 B1 127.0(5) . . ?
C28 O2 C29 114.7(5) . . ?
C1 S1 C4 91.2(3) . . ?
C8 S2 C5 90.5(3) . . ?
C14 S3 C17 90.5(3) . . ?
C21 S4 C18 87.5(6) . . ?
C18 S4' C20 82.4(10) . . ?
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
S1 C1 C2 C3 2.0(8) . . . . ?
Br1 C1 C2 C3 174.9(5) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C2 C3 C4 C5 -179.3(7) . . . . ?
C2 C3 C4 S1 1.8(8) . . . . ?
C3 C4 C5 C6 -172.9(7) . . . . ?
S1 C4 C5 C6 6.0(9) . . . . ?
C3 C4 C5 S2 11.2(10) . . . . ?
S1 C4 C5 S2 -170.0(3) . . . . ?
C4 C5 C6 C7 -176.4(6) . . . . ?
S2 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 N1 179.8(7) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
N1 C7 C8 C9 2.0(7) . . . . ?
C6 C7 C8 C9 -178.2(6) . . . . ?
N1 C7 C8 S2 -179.7(4) . . . . ?
C6 C7 C8 S2 0.1(7) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
S2 C8 C9 C10 -179.2(7) . . . . ?
C7 C8 C9 Br2 175.0(4) . . . . ?
S2 C8 C9 Br2 -2.4(11) . . . . ?
C8 C9 C10 N1 1.0(8) . . . . ?
Br2 C9 C10 N1 -174.2(7) . . . . ?
C8 C9 C10 C11 -176.6(7) . . . . ?
Br2 C9 C10 C11 8.2(14) . . . . ?
N1 C10 C11 C12 -1.6(10) . . . . ?
C9 C10 C11 C12 175.9(7) . . . . ?
N1 C10 C11 C22 -177.9(5) . . . . ?
C9 C10 C11 C22 -0.4(10) . . . . ?
C10 C11 C12 N2 3.5(9) . . . . ?
C22 C11 C12 N2 179.3(5) . . . . ?
C10 C11 C12 C13 -177.6(7) . . . . ?
C22 C11 C12 C13 -1.8(11) . . . . ?
C11 C12 C13 C14 179.3(7) . . . . ?
N2 C12 C13 C14 -1.7(7) . . . . ?
C11 C12 C13 Br3 0.8(11) . . . . ?
N2 C12 C13 Br3 179.8(5) . . . . ?
Br4' Br3 C13 C14 14.0(6) 2_678 . . . ?
Br4' Br3 C13 C12 -167.7(5) 2_678 . . . ?
C12 C13 C14 C15 1.7(7) . . . . ?
Br3 C13 C14 C15 -179.6(5) . . . . ?
C12 C13 C14 S3 179.1(6) . . . . ?
Br3 C13 C14 S3 -2.2(11) . . . . ?
C13 C14 C15 N2 -1.2(7) . . . . ?
S3 C14 C15 N2 -179.4(4) . . . . ?
C13 C14 C15 C16 179.8(5) . . . . ?
S3 C14 C15 C16 1.6(7) . . . . ?
N2 C15 C16 C17 -179.9(7) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C15 C16 C17 C18 175.4(6) . . . . ?
C15 C16 C17 S3 0.3(7) . . . . ?
C16 C17 C18 C19 175.4(9) . . . . ?
S3 C17 C18 C19 -9.6(10) . . . . ?
C16 C17 C18 C19' 8(11) . . . . ?
S3 C17 C18 C19' -177(11) . . . . ?
C16 C17 C18 S4 -4.4(10) . . . . ?
S3 C17 C18 S4 170.6(6) . . . . ?
C16 C17 C18 S4' 176.2(12) . . . . ?
S3 C17 C18 S4' -8.8(12) . . . . ?
C17 C18 C19 C20 -178.7(6) . . . . ?
C19' C18 C19 C20 -10(10) . . . . ?
S4 C18 C19 C20 1.1(13) . . . . ?
S4' C18 C19 C20 178(7) . . . . ?
C18 C19 C20 C21 2.7(11) . . . . ?
C18 C19 C20 S4' -177(9) . . . . ?
C18 C19 C20 Br4' -178.8(5) . . . . ?
Br3 Br4' C20 C19 -33.6(16) 2_678 . . . ?
Br3 Br4' C20 C21 144.8(9) 2_678 . . . ?
Br3 Br4' C20 S4' -33.9(16) 2_678 . . . ?
C19 C20 C21 C19' 6(10) . . . . ?
S4' C20 C21 C19' 6(10) . . . . ?
Br4' C20 C21 C19' -173(10) . . . . ?
C19 C20 C21 S4 -5.8(11) . . . . ?
S4' C20 C21 S4 -5.8(14) . . . . ?
Br4' C20 C21 S4 175.5(6) . . . . ?
C19 C20 C21 Br4 -175.6(7) . . . . ?
S4' C20 C21 Br4 -175.6(11) . . . . ?
Br4' C20 C21 Br4 5.8(8) . . . . ?
C12 C11 C22 C23 -70.6(7) . . . . ?
C10 C11 C22 C23 105.5(6) . . . . ?
C12 C11 C22 C27 109.3(6) . . . . ?
C10 C11 C22 C27 -74.6(6) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C11 C22 C23 C24 179.9(4) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C28 176.6(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C28 C25 C26 C27 -176.6(4) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C11 C22 C27 C26 -179.9(4) . . . . ?
C26 C25 C28 O1 168.4(5) . . . . ?
C24 C25 C28 O1 -8.2(8) . . . . ?
C26 C25 C28 O2 -14.1(6) . . . . ?
C24 C25 C28 O2 169.3(4) . . . . ?
C20 C21 C19' C18 -11(14) . . . . ?
Br4 C21 C19' C18 171(4) . . . . ?
C19 C18 C19' C21 12(14) . . . . ?
C17 C18 C19' C21 -179(5) . . . . ?
S4' C18 C19' C21 15(17) . . . . ?
C6 C7 N1 C10 179.0(7) . . . . ?
C8 C7 N1 C10 -1.4(7) . . . . ?
C8 C7 N1 B1 -168.0(6) . . . . ?
C9 C10 N1 C7 0.2(8) . . . . ?
C11 C10 N1 C7 178.0(6) . . . . ?
C9 C10 N1 B1 167.1(6) . . . . ?
C11 C10 N1 B1 -15.0(10) . . . . ?
F1 B1 N1 C7 68.6(8) . . . . ?
F2 B1 N1 C7 -53.0(8) . . . . ?
N2 B1 N1 C7 -170.8(6) . . . . ?
F1 B1 N1 C10 -95.8(7) . . . . ?
F2 B1 N1 C10 142.6(6) . . . . ?
N2 B1 N1 C10 24.8(8) . . . . ?
C14 C15 N2 C12 0.1(7) . . . . ?
C16 C15 N2 C12 178.7(7) . . . . ?
C14 C15 N2 B1 168.7(6) . . . . ?
C11 C12 N2 C15 -179.9(6) . . . . ?
C13 C12 N2 C15 1.0(7) . . . . ?
C11 C12 N2 B1 11.7(9) . . . . ?
C13 C12 N2 B1 -167.4(6) . . . . ?
F1 B1 N2 C15 -69.4(8) . . . . ?
F2 B1 N2 C15 54.1(8) . . . . ?
N1 B1 N2 C15 170.3(6) . . . . ?
F1 B1 N2 C12 96.9(7) . . . . ?
F2 B1 N2 C12 -139.6(6) . . . . ?
N1 B1 N2 C12 -23.4(8) . . . . ?
O1 C28 O2 C29 -8.4(9) . . . . ?
C25 C28 O2 C29 174.2(4) . . . . ?
C2 C1 S1 C4 -0.9(5) . . . . ?
Br1 C1 S1 C4 -174.4(4) . . . . ?
C3 C4 S1 C1 -0.5(5) . . . . ?
C5 C4 S1 C1 -179.6(5) . . . . ?
C7 C8 S2 C5 -0.2(5) . . . . ?
C9 C8 S2 C5 177.1(8) . . . . ?
C6 C5 S2 C8 0.3(5) . . . . ?
C4 C5 S2 C8 176.9(5) . . . . ?
C13 C14 S3 C17 -178.5(8) . . . . ?
C15 C14 S3 C17 -1.2(5) . . . . ?
C16 C17 S3 C14 0.5(5) . . . . ?
C18 C17 S3 C14 -175.4(5) . . . . ?
C20 C21 S4 C18 5.4(9) . . . . ?
Br4 C21 S4 C18 175.2(5) . . . . ?
C19 C18 S4 C21 -3.6(10) . . . . ?
C17 C18 S4 C21 176.2(5) . . . . ?
S4' C18 S4 C21 -4.6(16) . . . . ?
C19 C18 S4' C20 -2(5) . . . . ?
C17 C18 S4' C20 -178.6(6) . . . . ?
C19' C18 S4' C20 -10(12) . . . . ?
S4 C18 S4' C20 2.1(18) . . . . ?
C19 C20 S4' C18 2(8) . . . . ?
C21 C20 S4' C18 2.2(15) . . . . ?
Br4' C20 S4' C18 -179.1(5) . . . . ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.083


data_mo_20121019c_0m
_database_code_depnum_ccdc_archive 'CCDC 909470'
#TrackingRef 'mo_20121019C_0m.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H16 B Br3 Cl2 F2 N2 O2 S4'
_chemical_formula_weight         924.13
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   12.0033(17)
_cell_length_b                   12.5160(18)
_cell_length_c                   13.6567(11)
_cell_angle_alpha                75.653(2)
_cell_angle_beta                 79.106(3)
_cell_angle_gamma                63.710(2)
_cell_volume                     1774.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4129
_exptl_absorpt_correction_T_max  0.4856
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14788
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6965
_reflns_number_gt                5023
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0800P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/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         6965
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3064(5) 0.5629(5) 1.0871(4) 0.0353(11) Uani 1 1 d . A .
Br1 Br 0.68892(6) 0.00243(6) 1.64336(5) 0.0738(2) Uani 1 1 d . . .
Br2 Br 0.12626(6) 1.33999(6) 1.16190(6) 0.0739(2) Uani 1 1 d . A .
Br3A Br 0.45458(10) 0.17915(9) 0.88708(7) 0.0682(4) Uani 0.6299(19) 1 d P A 1
Br3B Br 0.15681(14) 0.75429(16) 0.70000(12) 0.0611(6) Uani 0.3701(19) 1 d P A 2
C1 C 0.6506(5) 0.0316(5) 1.5138(4) 0.0564(13) Uani 1 1 d . . .
C2 C 0.6828(5) -0.0728(5) 1.4627(4) 0.0572(14) Uani 1 1 d . . .
H2 H 0.7221 -0.1552 1.4891 0.069 Uiso 1 1 calc R . .
C3 C 0.6417(6) -0.0201(5) 1.3692(5) 0.0699(18) Uani 1 1 d . . .
H3 H 0.6561 -0.0689 1.3226 0.084 Uiso 1 1 calc R . .
C4 C 0.5833(6) 0.0955(5) 1.3434(4) 0.0531(13) Uani 1 1 d . . .
C5 C 0.5269(5) 0.1696(5) 1.2488(4) 0.0463(11) Uani 1 1 d . A .
C6 C 0.4681(5) 0.2921(4) 1.2233(4) 0.0442(11) Uani 1 1 d . . .
H6 H 0.4536 0.3457 1.2656 0.053 Uiso 1 1 calc R . .
C7 C 0.4320(4) 0.3269(4) 1.1243(3) 0.0359(9) Uani 1 1 d . A .
C8 C 0.4685(5) 0.2310(4) 1.0735(4) 0.0422(11) Uani 1 1 d . A .
C9 C 0.4254(5) 0.2766(5) 0.9787(3) 0.0454(11) Uani 1 1 d . . .
H9A H 0.4328 0.2331 0.9299 0.055 Uiso 0.3701(19) 1 d PR A 2
C10 C 0.3672(5) 0.4035(4) 0.9722(3) 0.0404(10) Uani 1 1 d . A .
C11 C 0.3132(4) 0.4981(4) 0.8877(3) 0.0339(9) Uani 1 1 d . . .
C12 C 0.2674(5) 0.6207(4) 0.8971(3) 0.0381(10) Uani 1 1 d . A .
C13 C 0.2097(5) 0.7292(5) 0.8261(4) 0.0483(12) Uani 1 1 d . . .
H13A H 0.1899 0.7351 0.7618 0.058 Uiso 0.6299(19) 1 d PR A 1
C14 C 0.1910(4) 0.8213(4) 0.8710(3) 0.0388(10) Uani 1 1 d . A .
C15 C 0.2299(4) 0.7741(4) 0.9710(3) 0.0356(9) Uani 1 1 d . . .
C16 C 0.2127(5) 0.8588(4) 1.0247(3) 0.0443(11) Uani 1 1 d . A .
H16 H 0.2355 0.8411 1.0902 0.053 Uiso 1 1 calc R . .
C17 C 0.1570(4) 0.9751(4) 0.9696(3) 0.0406(10) Uani 1 1 d . . .
C18 C 0.1265(4) 1.0905(4) 0.9959(4) 0.0380(10) Uani 1 1 d . A .
C19 C 0.0544(5) 1.2032(4) 0.9511(4) 0.0462(12) Uani 1 1 d . . .
H19 H 0.0151 1.2178 0.8936 0.055 Uiso 1 1 calc R A .
C20 C 0.0424(5) 1.2949(5) 0.9949(4) 0.0486(12) Uani 1 1 d . A .
H20 H -0.0057 1.3764 0.9709 0.058 Uiso 1 1 calc R . .
C21 C 0.1093(5) 1.2541(5) 1.0788(4) 0.0492(12) Uani 1 1 d . . .
C22 C 0.3096(4) 0.4682(4) 0.7904(3) 0.0378(10) Uani 1 1 d . A .
C23 C 0.3996(5) 0.4700(6) 0.7133(4) 0.0626(16) Uani 1 1 d . . .
H23 H 0.4640 0.4875 0.7228 0.075 Uiso 1 1 calc R A .
C24 C 0.3953(6) 0.4454(6) 0.6188(4) 0.0659(16) Uani 1 1 d . A .
H24 H 0.4607 0.4386 0.5683 0.079 Uiso 1 1 calc R . .
C25 C 0.2952(5) 0.4317(5) 0.6030(3) 0.0500(13) Uani 1 1 d . . .
C26 C 0.2067(5) 0.4250(6) 0.6823(4) 0.0620(15) Uani 1 1 d . A .
H26 H 0.1428 0.4072 0.6722 0.074 Uiso 1 1 calc R . .
C27 C 0.2118(5) 0.4444(6) 0.7763(4) 0.0543(14) Uani 1 1 d . . .
H27 H 0.1510 0.4415 0.8290 0.065 Uiso 1 1 calc R A .
C28 C 0.2882(6) 0.4222(5) 0.4974(4) 0.0554(14) Uani 1 1 d . A .
C29 C 0.1588(8) 0.4004(7) 0.3924(5) 0.086(2) Uani 1 1 d . A .
H29A H 0.1841 0.4530 0.3383 0.129 Uiso 1 1 calc R . .
H29B H 0.0713 0.4227 0.3924 0.129 Uiso 1 1 calc R . .
H29C H 0.2053 0.3180 0.3829 0.129 Uiso 1 1 calc R . .
C30 C 0.9828(5) 0.1811(5) 0.6156(4) 0.0499(12) Uani 1 1 d . . .
H30A H 1.0060 0.2393 0.6320 0.060 Uiso 1 1 d R B .
H30B H 0.9416 0.2187 0.5534 0.060 Uiso 1 1 d R . .
Cl1 Cl 0.8753(4) 0.1531(6) 0.7132(2) 0.0561(12) Uani 0.501(8) 1 d P B 3
Cl2 Cl 1.1203(3) 0.0531(3) 0.5913(3) 0.0617(12) Uani 0.501(8) 1 d P B 3
Cl3 Cl 0.8430(3) 0.2258(6) 0.7011(2) 0.0609(11) Uani 0.499(8) 1 d P B 4
Cl4 Cl 1.0801(4) 0.0219(3) 0.6439(4) 0.0619(13) Uani 0.499(8) 1 d P B 4
F1 F 0.3851(3) 0.5841(3) 1.1357(2) 0.0534(7) Uani 1 1 d . . .
F2 F 0.2008(3) 0.5733(3) 1.15058(18) 0.0492(7) Uani 1 1 d . . .
N1 N 0.3731(3) 0.4351(3) 1.0606(2) 0.0331(8) Uani 1 1 d . . .
N2 N 0.2769(4) 0.6494(3) 0.9865(3) 0.0370(8) Uani 1 1 d . A .
O1 O 0.3579(4) 0.4326(4) 0.4256(3) 0.0721(12) Uani 1 1 d . . .
O2 O 0.1830(4) 0.4120(4) 0.4897(3) 0.0733(12) Uani 1 1 d . . .
S1 S 0.58226(12) 0.15912(12) 1.44036(10) 0.0466(3) Uani 1 1 d . . .
S2 S 0.53984(14) 0.09400(11) 1.15243(10) 0.0533(3) Uani 1 1 d . . .
S3 S 0.12591(12) 0.97812(11) 0.84829(9) 0.0451(3) Uani 1 1 d . A .
S4 S 0.18492(14) 1.09645(12) 1.10032(11) 0.0551(4) Uani 1 1 d . A .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.048(3) 0.034(3) 0.025(2) -0.0068(19) -0.009(2) -0.015(2)
Br1 0.0846(5) 0.0796(4) 0.0691(4) 0.0367(3) -0.0398(3) -0.0581(4)
Br2 0.0714(4) 0.0624(4) 0.1014(5) -0.0437(4) -0.0160(4) -0.0218(3)
Br3A 0.0769(7) 0.0566(6) 0.0564(6) -0.0160(4) -0.0128(5) -0.0094(5)
Br3B 0.0469(9) 0.0819(12) 0.0550(9) -0.0155(8) -0.0041(7) -0.0262(8)
C1 0.053(3) 0.055(3) 0.063(3) 0.001(3) -0.015(3) -0.026(3)
C2 0.062(3) 0.042(3) 0.052(3) 0.006(2) -0.012(3) -0.013(3)
C3 0.074(4) 0.049(3) 0.076(4) -0.010(3) -0.044(3) -0.002(3)
C4 0.070(4) 0.055(3) 0.037(3) 0.003(2) -0.012(2) -0.033(3)
C5 0.047(3) 0.051(3) 0.038(3) 0.006(2) -0.017(2) -0.022(2)
C6 0.046(3) 0.044(3) 0.044(3) -0.012(2) -0.004(2) -0.018(2)
C7 0.044(3) 0.034(2) 0.025(2) -0.0045(17) 0.0018(18) -0.015(2)
C8 0.056(3) 0.025(2) 0.045(3) -0.0090(19) -0.014(2) -0.012(2)
C9 0.051(3) 0.048(3) 0.031(2) -0.002(2) -0.006(2) -0.018(2)
C10 0.058(3) 0.032(2) 0.023(2) -0.0047(17) -0.0068(19) -0.011(2)
C11 0.038(2) 0.044(2) 0.0176(19) -0.0113(17) -0.0048(16) -0.0111(19)
C12 0.064(3) 0.036(2) 0.0158(19) -0.0013(17) -0.0103(19) -0.021(2)
C13 0.046(3) 0.040(3) 0.049(3) -0.005(2) -0.008(2) -0.009(2)
C14 0.038(2) 0.029(2) 0.037(2) 0.0033(18) -0.0086(19) -0.0048(18)
C15 0.042(2) 0.037(2) 0.032(2) -0.0098(18) -0.0047(18) -0.018(2)
C16 0.065(3) 0.043(3) 0.030(2) -0.010(2) -0.009(2) -0.024(2)
C17 0.047(3) 0.040(2) 0.025(2) -0.0066(18) 0.0006(19) -0.010(2)
C18 0.038(2) 0.029(2) 0.049(3) -0.0049(19) -0.009(2) -0.0149(19)
C19 0.059(3) 0.031(2) 0.046(3) 0.006(2) -0.023(2) -0.016(2)
C20 0.049(3) 0.037(3) 0.060(3) -0.001(2) -0.009(2) -0.021(2)
C21 0.050(3) 0.047(3) 0.056(3) -0.015(2) -0.006(2) -0.022(2)
C22 0.044(3) 0.048(3) 0.025(2) -0.0085(18) -0.0055(19) -0.020(2)
C23 0.059(3) 0.110(5) 0.030(3) -0.022(3) -0.004(2) -0.041(3)
C24 0.082(4) 0.100(5) 0.034(3) -0.026(3) 0.003(3) -0.052(4)
C25 0.062(3) 0.070(3) 0.020(2) -0.015(2) -0.012(2) -0.023(3)
C26 0.057(3) 0.099(5) 0.040(3) -0.023(3) -0.012(2) -0.034(3)
C27 0.043(3) 0.089(4) 0.034(3) -0.030(3) 0.007(2) -0.026(3)
C28 0.076(4) 0.050(3) 0.034(3) -0.009(2) -0.021(3) -0.014(3)
C29 0.097(5) 0.104(6) 0.064(4) -0.031(4) -0.031(4) -0.031(4)
C30 0.072(4) 0.048(3) 0.036(3) 0.000(2) -0.014(2) -0.031(3)
Cl1 0.074(2) 0.061(3) 0.0574(17) -0.0075(16) -0.0317(15) -0.041(2)
Cl2 0.071(2) 0.0569(19) 0.044(2) -0.0088(15) 0.0048(16) -0.0186(15)
Cl3 0.078(2) 0.057(3) 0.0434(16) -0.0114(16) -0.0173(14) -0.0178(19)
Cl4 0.078(2) 0.0424(16) 0.056(3) -0.0074(15) -0.0050(19) -0.0187(15)
F1 0.074(2) 0.0545(17) 0.0464(16) -0.0105(13) -0.0293(14) -0.0298(15)
F2 0.0536(17) 0.0519(16) 0.0263(13) -0.0087(11) -0.0001(12) -0.0087(13)
N1 0.043(2) 0.0269(18) 0.0253(17) -0.0039(14) -0.0125(15) -0.0074(15)
N2 0.053(2) 0.035(2) 0.0260(18) -0.0067(15) -0.0085(16) -0.0185(17)
O1 0.082(3) 0.079(3) 0.056(3) -0.025(2) 0.002(2) -0.031(2)
O2 0.078(3) 0.080(3) 0.064(3) -0.015(2) -0.033(2) -0.023(2)
S1 0.0488(7) 0.0488(7) 0.0439(7) -0.0074(5) -0.0085(5) -0.0208(6)
S2 0.0680(9) 0.0363(6) 0.0456(7) -0.0040(5) -0.0068(6) -0.0140(6)
S3 0.0582(8) 0.0360(6) 0.0365(6) -0.0012(5) -0.0138(5) -0.0148(5)
S4 0.0650(9) 0.0377(7) 0.0614(8) -0.0137(6) -0.0281(7) -0.0093(6)
_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
B1 F2 1.368(6) . ?
B1 F1 1.395(6) . ?
B1 N2 1.514(6) . ?
B1 N1 1.541(6) . ?
Br1 C1 1.821(6) . ?
Br2 C21 1.836(5) . ?
Br3A C9 1.841(5) . ?
Br3A H9A 0.9202 . ?
Br3B C13 1.854(6) . ?
Br3B H13A 0.9323 . ?
C1 C2 1.498(8) . ?
C1 S1 1.607(6) . ?
C2 C3 1.357(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.285(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.472(7) . ?
C4 S1 1.702(6) . ?
C5 C6 1.357(7) . ?
C5 S2 1.750(6) . ?
C6 C7 1.402(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.376(5) . ?
C7 C8 1.395(6) . ?
C8 C9 1.376(6) . ?
C8 S2 1.723(5) . ?
C9 C10 1.411(7) . ?
C9 H9A 0.9300 . ?
C10 N1 1.383(5) . ?
C10 C11 1.441(6) . ?
C11 C12 1.414(6) . ?
C11 C22 1.480(6) . ?
C12 N2 1.393(5) . ?
C12 C13 1.425(6) . ?
C13 C14 1.351(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.424(6) . ?
C14 S3 1.730(4) . ?
C15 C16 1.357(6) . ?
C15 N2 1.378(6) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.445(6) . ?
C17 S3 1.754(5) . ?
C18 C19 1.344(6) . ?
C18 S4 1.735(5) . ?
C19 C20 1.363(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 S4 1.740(5) . ?
C22 C23 1.363(7) . ?
C22 C27 1.389(7) . ?
C23 C24 1.414(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(8) . ?
C25 C28 1.498(6) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.183(7) . ?
C28 O2 1.349(8) . ?
C29 O2 1.465(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Cl1 1.756(6) . ?
C30 Cl2 1.765(6) . ?
C30 Cl4 1.792(6) . ?
C30 Cl3 1.801(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
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
F2 B1 F1 108.6(4) . . ?
F2 B1 N2 111.8(4) . . ?
F1 B1 N2 110.8(4) . . ?
F2 B1 N1 110.2(4) . . ?
F1 B1 N1 110.0(4) . . ?
N2 B1 N1 105.4(3) . . ?
C9 Br3A H9A 5.7 . . ?
C13 Br3B H13A 5.5 . . ?
C2 C1 S1 111.2(4) . . ?
C2 C1 Br1 119.6(4) . . ?
S1 C1 Br1 129.1(4) . . ?
C3 C2 C1 104.4(5) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 130.3(6) . . ?
C3 C4 S1 107.8(4) . . ?
C5 C4 S1 121.9(4) . . ?
C6 C5 C4 128.7(5) . . ?
C6 C5 S2 113.7(4) . . ?
C4 C5 S2 117.6(4) . . ?
C5 C6 C7 110.7(4) . . ?
C5 C6 H6 124.7 . . ?
C7 C6 H6 124.7 . . ?
N1 C7 C8 109.6(4) . . ?
N1 C7 C6 135.7(4) . . ?
C8 C7 C6 114.6(4) . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 S2 140.1(4) . . ?
C7 C8 S2 110.6(3) . . ?
C8 C9 C10 105.0(4) . . ?
C8 C9 Br3A 122.5(4) . . ?
C10 C9 Br3A 132.4(3) . . ?
C8 C9 H9A 127.4 . . ?
C10 C9 H9A 127.6 . . ?
Br3A C9 H9A 5.7 . . ?
N1 C10 C9 111.1(4) . . ?
N1 C10 C11 119.1(4) . . ?
C9 C10 C11 129.6(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 C22 119.8(4) . . ?
C10 C11 C22 120.8(4) . . ?
N2 C12 C11 120.1(4) . . ?
N2 C12 C13 109.8(4) . . ?
C11 C12 C13 130.1(4) . . ?
C14 C13 C12 105.9(4) . . ?
C14 C13 Br3B 122.7(4) . . ?
C12 C13 Br3B 131.3(4) . . ?
C14 C13 H13A 127.2 . . ?
C12 C13 H13A 126.9 . . ?
Br3B C13 H13A 5.5 . . ?
C13 C14 C15 109.6(4) . . ?
C13 C14 S3 139.8(4) . . ?
C15 C14 S3 110.4(3) . . ?
C16 C15 N2 136.9(4) . . ?
C16 C15 C14 114.9(4) . . ?
N2 C15 C14 108.1(4) . . ?
C15 C16 C17 111.4(4) . . ?
C15 C16 H16 124.3 . . ?
C17 C16 H16 124.3 . . ?
C16 C17 C18 129.8(4) . . ?
C16 C17 S3 113.2(4) . . ?
C18 C17 S3 116.9(3) . . ?
C19 C18 C17 129.8(5) . . ?
C19 C18 S4 109.8(4) . . ?
C17 C18 S4 120.3(3) . . ?
C18 C19 C20 116.0(5) . . ?
C18 C19 H19 122.0 . . ?
C20 C19 H19 122.0 . . ?
C19 C20 C21 112.9(5) . . ?
C19 C20 H20 123.5 . . ?
C21 C20 H20 123.5 . . ?
C20 C21 S4 109.7(4) . . ?
C20 C21 Br2 129.9(4) . . ?
S4 C21 Br2 120.4(3) . . ?
C23 C22 C27 120.3(4) . . ?
C23 C22 C11 119.5(4) . . ?
C27 C22 C11 120.1(4) . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 C28 116.5(5) . . ?
C26 C25 C28 123.2(5) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 118.6(5) . . ?
C26 C27 H27 120.7 . . ?
C22 C27 H27 120.7 . . ?
O1 C28 O2 122.0(5) . . ?
O1 C28 C25 126.2(6) . . ?
O2 C28 C25 111.5(5) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C30 Cl2 115.9(3) . . ?
Cl1 C30 Cl4 86.9(3) . . ?
Cl2 C30 Cl4 29.08(15) . . ?
Cl1 C30 Cl3 26.01(14) . . ?
Cl2 C30 Cl3 141.7(3) . . ?
Cl4 C30 Cl3 112.6(3) . . ?
Cl1 C30 H30A 108.4 . . ?
Cl2 C30 H30A 108.4 . . ?
Cl4 C30 H30A 120.4 . . ?
Cl3 C30 H30A 91.2 . . ?
Cl1 C30 H30B 108.4 . . ?
Cl2 C30 H30B 108.0 . . ?
Cl4 C30 H30B 122.0 . . ?
Cl3 C30 H30B 96.3 . . ?
H30A C30 H30B 107.3 . . ?
C7 N1 C10 105.2(3) . . ?
C7 N1 B1 127.7(3) . . ?
C10 N1 B1 126.2(3) . . ?
C15 N2 C12 106.5(3) . . ?
C15 N2 B1 126.4(3) . . ?
C12 N2 B1 125.9(4) . . ?
C28 O2 C29 120.1(5) . . ?
C1 S1 C4 94.6(3) . . ?
C8 S2 C5 90.3(2) . . ?
C14 S3 C17 90.0(2) . . ?
C18 S4 C21 91.6(2) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 0.3(6) . . . . ?
Br1 C1 C2 C3 179.7(4) . . . . ?
C1 C2 C3 C4 -3.3(9) . . . . ?
C2 C3 C4 C5 -177.1(6) . . . . ?
C2 C3 C4 S1 4.6(9) . . . . ?
C3 C4 C5 C6 -178.4(7) . . . . ?
S1 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 S2 -0.8(9) . . . . ?
S1 C4 C5 S2 177.3(3) . . . . ?
C4 C5 C6 C7 177.8(5) . . . . ?
S2 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 N1 -178.8(5) . . . . ?
C5 C6 C7 C8 -2.7(6) . . . . ?
N1 C7 C8 C9 -4.2(6) . . . . ?
C6 C7 C8 C9 178.7(4) . . . . ?
N1 C7 C8 S2 -178.8(3) . . . . ?
C6 C7 C8 S2 4.2(6) . . . . ?
C7 C8 C9 C10 2.9(6) . . . . ?
S2 C8 C9 C10 174.9(5) . . . . ?
C7 C8 C9 Br3A 179.7(4) . . . . ?
S2 C8 C9 Br3A -8.3(9) . . . . ?
C8 C9 C10 N1 -0.6(6) . . . . ?
Br3A C9 C10 N1 -177.0(4) . . . . ?
C8 C9 C10 C11 175.1(5) . . . . ?
Br3A C9 C10 C11 -1.3(9) . . . . ?
N1 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C12 -175.6(5) . . . . ?
N1 C10 C11 C22 177.6(4) . . . . ?
C9 C10 C11 C22 2.2(8) . . . . ?
C10 C11 C12 N2 1.4(7) . . . . ?
C22 C11 C12 N2 -176.4(4) . . . . ?
C10 C11 C12 C13 -179.4(5) . . . . ?
C22 C11 C12 C13 2.9(8) . . . . ?
N2 C12 C13 C14 3.0(6) . . . . ?
C11 C12 C13 C14 -176.2(5) . . . . ?
N2 C12 C13 Br3B -173.4(4) . . . . ?
C11 C12 C13 Br3B 7.3(9) . . . . ?
C12 C13 C14 C15 -2.9(6) . . . . ?
Br3B C13 C14 C15 174.0(4) . . . . ?
C12 C13 C14 S3 -177.3(5) . . . . ?
Br3B C13 C14 S3 -0.5(8) . . . . ?
C13 C14 C15 C16 -178.5(4) . . . . ?
S3 C14 C15 C16 -2.3(5) . . . . ?
C13 C14 C15 N2 1.7(5) . . . . ?
S3 C14 C15 N2 177.9(3) . . . . ?
N2 C15 C16 C17 -178.7(5) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C15 C16 C17 S3 -0.1(6) . . . . ?
C16 C17 C18 C19 -167.4(6) . . . . ?
S3 C17 C18 C19 15.4(7) . . . . ?
C16 C17 C18 S4 11.9(7) . . . . ?
S3 C17 C18 S4 -165.3(3) . . . . ?
C17 C18 C19 C20 179.3(5) . . . . ?
S4 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 S4 -0.9(6) . . . . ?
C19 C20 C21 Br2 178.7(4) . . . . ?
C12 C11 C22 C23 80.5(6) . . . . ?
C10 C11 C22 C23 -97.2(6) . . . . ?
C12 C11 C22 C27 -96.4(6) . . . . ?
C10 C11 C22 C27 85.9(6) . . . . ?
C27 C22 C23 C24 -1.2(9) . . . . ?
C11 C22 C23 C24 -178.1(6) . . . . ?
C22 C23 C24 C25 6.3(10) . . . . ?
C23 C24 C25 C26 -9.0(10) . . . . ?
C23 C24 C25 C28 172.2(6) . . . . ?
C24 C25 C26 C27 6.6(10) . . . . ?
C28 C25 C26 C27 -174.6(6) . . . . ?
C25 C26 C27 C22 -1.4(10) . . . . ?
C23 C22 C27 C26 -1.3(9) . . . . ?
C11 C22 C27 C26 175.6(5) . . . . ?
C24 C25 C28 O1 -4.8(9) . . . . ?
C26 C25 C28 O1 176.4(6) . . . . ?
C24 C25 C28 O2 -178.4(5) . . . . ?
C26 C25 C28 O2 2.8(8) . . . . ?
C8 C7 N1 C10 3.7(5) . . . . ?
C6 C7 N1 C10 179.9(5) . . . . ?
C8 C7 N1 B1 173.6(4) . . . . ?
C6 C7 N1 B1 -10.2(8) . . . . ?
C9 C10 N1 C7 -1.9(5) . . . . ?
C11 C10 N1 C7 -178.1(4) . . . . ?
C9 C10 N1 B1 -172.0(4) . . . . ?
C11 C10 N1 B1 11.8(7) . . . . ?
F2 B1 N1 C7 -67.9(6) . . . . ?
F1 B1 N1 C7 51.8(6) . . . . ?
N2 B1 N1 C7 171.3(4) . . . . ?
F2 B1 N1 C10 100.0(5) . . . . ?
F1 B1 N1 C10 -140.3(4) . . . . ?
N2 B1 N1 C10 -20.8(6) . . . . ?
C16 C15 N2 C12 -179.5(6) . . . . ?
C14 C15 N2 C12 0.2(5) . . . . ?
C16 C15 N2 B1 12.6(9) . . . . ?
C14 C15 N2 B1 -167.7(4) . . . . ?
C11 C12 N2 C15 177.4(4) . . . . ?
C13 C12 N2 C15 -2.0(5) . . . . ?
C11 C12 N2 B1 -14.6(7) . . . . ?
C13 C12 N2 B1 166.0(4) . . . . ?
F2 B1 N2 C15 68.0(6) . . . . ?
F1 B1 N2 C15 -53.3(6) . . . . ?
N1 B1 N2 C15 -172.2(4) . . . . ?
F2 B1 N2 C12 -97.7(5) . . . . ?
F1 B1 N2 C12 141.0(4) . . . . ?
N1 B1 N2 C12 22.1(6) . . . . ?
O1 C28 O2 C29 6.6(9) . . . . ?
C25 C28 O2 C29 -179.5(5) . . . . ?
C2 C1 S1 C4 1.7(4) . . . . ?
Br1 C1 S1 C4 -177.6(4) . . . . ?
C3 C4 S1 C1 -3.4(5) . . . . ?
C5 C4 S1 C1 178.1(5) . . . . ?
C9 C8 S2 C5 -175.2(7) . . . . ?
C7 C8 S2 C5 -3.3(4) . . . . ?
C6 C5 S2 C8 1.9(4) . . . . ?
C4 C5 S2 C8 -176.1(4) . . . . ?
C13 C14 S3 C17 176.2(6) . . . . ?
C15 C14 S3 C17 1.8(4) . . . . ?
C16 C17 S3 C14 -1.0(4) . . . . ?
C18 C17 S3 C14 176.6(4) . . . . ?
C19 C18 S4 C21 -0.4(4) . . . . ?
C17 C18 S4 C21 -179.8(4) . . . . ?
C20 C21 S4 C18 0.7(4) . . . . ?
Br2 C21 S4 C18 -178.9(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.118