# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_p

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 Br2 N4 O6 S2'
_chemical_formula_sum            'C60 H50 Br2 N4 O6 S2'
_chemical_formula_weight         1146.98

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'

_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                   10.8564(4)
_cell_length_b                   14.3921(4)
_cell_length_c                   18.5751(6)
_cell_angle_alpha                77.707(3)
_cell_angle_beta                 84.454(3)
_cell_angle_gamma                69.815(3)
_cell_volume                     2660.74(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.3026
_cell_measurement_theta_max      28.3066

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_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  'multiwire proportional'
_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            20612
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9348
_reflns_number_gt                7394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0715P)²+0.2793P] 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         9348
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.67185(4) 0.03270(3) 0.058922(18) 0.04953(14) Uani 1 1 d . . .
Br2 Br 0.14454(4) 0.62160(3) 0.546262(19) 0.05572(15) Uani 1 1 d . . .
S1 S 0.32799(7) 0.35402(5) 0.45790(4) 0.02412(18) Uani 1 1 d . . .
S2 S -0.16042(7) 0.27648(5) 0.92407(4) 0.02627(19) Uani 1 1 d . . .
O4 O -0.0009(2) 0.37072(14) 0.97393(11) 0.0276(5) Uani 1 1 d . . .
O1 O 0.4927(2) 0.14669(13) 0.48348(11) 0.0298(5) Uani 1 1 d . . .
O6 O -0.1844(2) 0.21170(15) 0.88312(12) 0.0352(5) Uani 1 1 d . . .
O3 O 0.2915(2) 0.45688(14) 0.42099(12) 0.0321(5) Uani 1 1 d . . .
O5 O -0.2620(2) 0.36664(15) 0.93458(13) 0.0386(6) Uani 1 1 d . . .
N2 N -0.1179(2) 0.67674(16) 0.84038(13) 0.0252(6) Uani 1 1 d . . .
N4 N -0.0321(2) 0.30685(16) 0.87851(12) 0.0224(5) Uani 1 1 d . . .
N3 N 0.4423(2) 0.29258(15) 0.39952(13) 0.0223(5) Uani 1 1 d . . .
C3 C 0.5061(3) 0.04839(19) 0.26853(16) 0.0248(7) Uani 1 1 d . . .
C11 C 0.5025(3) 0.1890(2) 0.42072(16) 0.0240(6) Uani 1 1 d . . .
C31 C 0.4580(3) 0.34707(19) 0.32560(16) 0.0222(6) Uani 1 1 d . . .
N1 N 0.3636(2) -0.01339(17) 0.34257(14) 0.0278(6) Uani 1 1 d . . .
C2 C 0.4954(3) 0.07901(19) 0.33761(16) 0.0227(6) Uani 1 1 d . . .
C5 C 0.5674(3) 0.0188(2) 0.14683(17) 0.0326(7) Uani 1 1 d . . .
C131 C -0.0095(3) 0.2956(2) 0.80198(15) 0.0235(6) Uani 1 1 d . . .
C121 C 0.2352(3) 0.39312(19) 0.90281(15) 0.0226(6) Uani 1 1 d . . .
C103 C 0.0269(3) 0.5835(2) 0.76602(15) 0.0220(6) Uani 1 1 d . . .
C108 C -0.0663(3) 0.6796(2) 0.76977(15) 0.0228(6) Uani 1 1 d . . .
C124 C 0.4568(3) 0.3427(3) 0.98665(19) 0.0389(8) Uani 1 1 d . . .
H12A H 0.5299 0.3255 1.0153 0.047 Uiso 1 1 calc R . .
C102 C 0.0294(3) 0.52181(19) 0.83808(15) 0.0217(6) Uani 1 1 d . . .
C22 C 0.7266(3) -0.0373(2) 0.42801(15) 0.0245(7) Uani 1 1 d . . .
H22A H 0.6552 -0.0601 0.4354 0.029 Uiso 1 1 calc R . .
C110 C 0.1127(3) 0.41322(19) 0.86121(15) 0.0220(6) Uani 1 1 d . . .
H11A H 0.1383 0.3830 0.8171 0.026 Uiso 1 1 calc R . .
C141 C -0.0994(3) 0.2059(2) 1.00994(16) 0.0256(7) Uani 1 1 d . . .
C32 C 0.3670(3) 0.3642(2) 0.27323(17) 0.0284(7) Uani 1 1 d . . .
H32A H 0.2934 0.3445 0.2857 0.034 Uiso 1 1 calc R . .
C111 C 0.0233(3) 0.36203(19) 0.91031(16) 0.0219(6) Uani 1 1 d . . .
C125 C 0.3571(3) 0.4324(2) 0.98687(17) 0.0301(7) Uani 1 1 d . . .
H12B H 0.3631 0.4765 1.0154 0.036 Uiso 1 1 calc R . .
C105 C 0.0602(3) 0.6441(2) 0.63862(16) 0.0325(8) Uani 1 1 d . . .
C104 C 0.0913(3) 0.5662(2) 0.69885(16) 0.0270(7) Uani 1 1 d . . .
H10A H 0.1533 0.5038 0.6949 0.032 Uiso 1 1 calc R . .
C1 C 0.4098(3) 0.0389(2) 0.38064(17) 0.0264(7) Uani 1 1 d . . .
H1A H 0.3862 0.0461 0.4291 0.032 Uiso 1 1 calc R . .
C10 C 0.5785(3) 0.1315(2) 0.36078(15) 0.0245(7) Uani 1 1 d . . .
H10B H 0.5933 0.1803 0.3182 0.029 Uiso 1 1 calc R . .
C132 C -0.0786(3) 0.3721(2) 0.74773(17) 0.0306(7) Uani 1 1 d . . .
H13A H -0.1428 0.4291 0.7601 0.037 Uiso 1 1 calc R . .
C41 C 0.4123(3) 0.33917(19) 0.53741(16) 0.0255(7) Uani 1 1 d . . .
C21 C 0.7110(3) 0.06011(19) 0.39001(15) 0.0237(7) Uani 1 1 d . . .
C24 C 0.9552(3) -0.0680(2) 0.44373(18) 0.0337(8) Uani 1 1 d . . .
H24A H 1.0368 -0.1105 0.4614 0.040 Uiso 1 1 calc R . .
C4 C 0.5806(3) 0.0623(2) 0.20314(16) 0.0293(7) Uani 1 1 d . . .
H4A H 0.6367 0.0998 0.1984 0.035 Uiso 1 1 calc R . .
C126 C 0.2467(3) 0.4580(2) 0.94467(16) 0.0250(7) Uani 1 1 d . . .
H12C H 0.1801 0.5196 0.9447 0.030 Uiso 1 1 calc R . .
C136 C 0.0846(3) 0.2099(2) 0.78506(17) 0.0317(7) Uani 1 1 d . . .
H13B H 0.1307 0.1589 0.8223 0.038 Uiso 1 1 calc R . .
C36 C 0.5663(3) 0.3782(2) 0.30826(18) 0.0323(7) Uani 1 1 d . . .
H36A H 0.6256 0.3685 0.3443 0.039 Uiso 1 1 calc R . .
C46 C 0.3675(3) 0.2994(2) 0.60503(18) 0.0359(8) Uani 1 1 d . . .
H46A H 0.2978 0.2750 0.6079 0.043 Uiso 1 1 calc R . .
C26 C 0.8190(3) 0.0923(2) 0.38001(18) 0.0320(8) Uani 1 1 d . . .
H26A H 0.8098 0.1577 0.3555 0.038 Uiso 1 1 calc R . .
C133 C -0.0516(3) 0.3635(2) 0.67467(18) 0.0358(8) Uani 1 1 d . . .
H13C H -0.0960 0.4156 0.6375 0.043 Uiso 1 1 calc R . .
C34 C 0.4954(4) 0.4409(2) 0.18389(19) 0.0408(9) Uani 1 1 d . . .
H34A H 0.5080 0.4726 0.1360 0.049 Uiso 1 1 calc R . .
C142 C 0.0009(3) 0.1153(2) 1.01274(17) 0.0308(7) Uani 1 1 d . . .
H14A H 0.0397 0.0948 0.9693 0.037 Uiso 1 1 calc R . .
C109 C -0.2167(3) 0.7597(2) 0.86867(19) 0.0360(8) Uani 1 1 d . . .
H10C H -0.2419 0.8181 0.8299 0.054 Uiso 1 1 calc R . .
H10D H -0.1811 0.7749 0.9083 0.054 Uiso 1 1 calc R . .
H10E H -0.2923 0.7406 0.8864 0.054 Uiso 1 1 calc R . .
C33 C 0.3859(3) 0.4112(2) 0.20170(18) 0.0365(8) Uani 1 1 d . . .
H33A H 0.3254 0.4227 0.1659 0.044 Uiso 1 1 calc R . .
C8 C 0.4225(3) -0.0097(2) 0.27292(16) 0.0268(7) Uani 1 1 d . . .
C134 C 0.0410(3) 0.2777(2) 0.65697(18) 0.0384(8) Uani 1 1 d . . .
H13D H 0.0577 0.2714 0.6079 0.046 Uiso 1 1 calc R . .
C6 C 0.4836(3) -0.0365(2) 0.15103(18) 0.0383(8) Uani 1 1 d . . .
H6B H 0.4769 -0.0634 0.1109 0.046 Uiso 1 1 calc R . .
C23 C 0.8474(3) -0.1006(2) 0.45487(16) 0.0275(7) Uani 1 1 d . . .
H23A H 0.8565 -0.1654 0.4806 0.033 Uiso 1 1 calc R . .
C101 C -0.0601(3) 0.5819(2) 0.88032(16) 0.0242(7) Uani 1 1 d . . .
H10F H -0.0793 0.5611 0.9298 0.029 Uiso 1 1 calc R . .
C107 C -0.0968(3) 0.7579(2) 0.70816(17) 0.0308(7) Uani 1 1 d . . .
H10G H -0.1585 0.8206 0.7113 0.037 Uiso 1 1 calc R . .
C45 C 0.4268(4) 0.2962(3) 0.66777(19) 0.0420(9) Uani 1 1 d . . .
H45A H 0.3951 0.2709 0.7133 0.050 Uiso 1 1 calc R . .
C42 C 0.5179(3) 0.3731(2) 0.53291(18) 0.0327(8) Uani 1 1 d . . .
H42A H 0.5486 0.3992 0.4873 0.039 Uiso 1 1 calc R . .
C143 C 0.0440(3) 0.0549(2) 1.07989(18) 0.0360(8) Uani 1 1 d . . .
H14B H 0.1120 -0.0063 1.0815 0.043 Uiso 1 1 calc R . .
C44 C 0.5340(4) 0.3301(2) 0.66539(19) 0.0375(8) Uani 1 1 d . . .
C43 C 0.5773(4) 0.3679(2) 0.59639(19) 0.0388(8) Uani 1 1 d . . .
H43A H 0.6486 0.3905 0.5930 0.047 Uiso 1 1 calc R . .
C25 C 0.9387(3) 0.0293(2) 0.4056(2) 0.0388(8) Uani 1 1 d . . .
H25A H 1.0104 0.0520 0.3974 0.047 Uiso 1 1 calc R . .
C7 C 0.4102(3) -0.0515(2) 0.21452(18) 0.0344(8) Uani 1 1 d . . .
H7A H 0.3540 -0.0887 0.2180 0.041 Uiso 1 1 calc R . .
C144 C -0.0135(3) 0.0847(2) 1.14531(18) 0.0361(8) Uani 1 1 d . . .
C106 C -0.0323(3) 0.7383(2) 0.64277(17) 0.0349(8) Uani 1 1 d . . .
H10H H -0.0506 0.7887 0.6007 0.042 Uiso 1 1 calc R . .
C35 C 0.5851(4) 0.4240(2) 0.23635(19) 0.0407(9) Uani 1 1 d . . .
H35A H 0.6590 0.4432 0.2237 0.049 Uiso 1 1 calc R . .
C145 C -0.1134(4) 0.1765(2) 1.14118(18) 0.0391(8) Uani 1 1 d . . .
H14C H -0.1523 0.1974 1.1845 0.047 Uiso 1 1 calc R . .
C9 C 0.2893(3) -0.0794(2) 0.37629(19) 0.0370(8) Uani 1 1 d . . .
H9A H 0.2577 -0.0660 0.4244 0.055 Uiso 1 1 calc R . .
H9B H 0.3451 -0.1485 0.3806 0.055 Uiso 1 1 calc R . .
H9C H 0.2162 -0.0672 0.3462 0.055 Uiso 1 1 calc R . .
C135 C 0.1096(4) 0.2007(2) 0.71211(19) 0.0398(9) Uani 1 1 d . . .
H13E H 0.1723 0.1429 0.7000 0.048 Uiso 1 1 calc R . .
C146 C -0.1568(3) 0.2382(2) 1.07398(18) 0.0347(8) Uani 1 1 d . . .
H14D H -0.2234 0.3001 1.0720 0.042 Uiso 1 1 calc R . .
C122 C 0.3384(3) 0.3024(2) 0.90243(19) 0.0391(8) Uani 1 1 d . . .
H12D H 0.3332 0.2579 0.8741 0.047 Uiso 1 1 calc R . .
C123 C 0.4482(3) 0.2783(3) 0.9438(2) 0.0483(10) Uani 1 1 d . . .
H12E H 0.5167 0.2181 0.9426 0.058 Uiso 1 1 calc R . .
O2 O 0.2309(2) 0.30629(15) 0.47574(12) 0.0322(5) Uani 1 1 d . . .
C147 C 0.0318(4) 0.0173(3) 1.2185(2) 0.0560(11) Uani 1 1 d . . .
H14E H -0.0178 0.0491 1.2575 0.084 Uiso 1 1 calc R . .
H14F H 0.1233 0.0059 1.2235 0.084 Uiso 1 1 calc R . .
H14G H 0.0187 -0.0460 1.2211 0.084 Uiso 1 1 calc R . .
C47 C 0.6016(4) 0.3230(3) 0.7337(2) 0.0562(11) Uani 1 1 d . . .
H47A H 0.6717 0.3504 0.7209 0.084 Uiso 1 1 calc R . .
H47B H 0.6369 0.2535 0.7576 0.084 Uiso 1 1 calc R . .
H47C H 0.5399 0.3604 0.7665 0.084 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 C5 1.911(3) . ?
Br2 C105 1.901(3) . ?
S1 O2 1.424(2) . ?
S1 O3 1.426(2) . ?
S1 N3 1.699(2) . ?
S1 C41 1.748(3) . ?
S2 O5 1.420(2) . ?
S2 O6 1.422(2) . ?
S2 N4 1.698(2) . ?
S2 C141 1.751(3) . ?
O4 C111 1.209(3) . ?
O1 C11 1.208(3) . ?
N2 C108 1.374(4) . ?
N2 C101 1.369(4) . ?
N2 C109 1.458(4) . ?
N4 C111 1.392(4) . ?
N4 C131 1.453(4) . ?
N3 C11 1.390(3) . ?
N3 C31 1.455(3) . ?
C3 C4 1.410(4) . ?
C3 C8 1.417(4) . ?
C3 C2 1.425(4) . ?
C11 C10 1.532(4) . ?
C31 C32 1.378(4) . ?
C31 C36 1.384(4) . ?
N1 C1 1.369(4) . ?
N1 C8 1.386(4) . ?
N1 C9 1.457(4) . ?
C2 C1 1.366(4) . ?
C2 C10 1.502(4) . ?
C5 C4 1.370(5) . ?
C5 C6 1.387(5) . ?
C131 C136 1.378(4) . ?
C131 C132 1.376(4) . ?
C121 C126 1.379(4) . ?
C121 C122 1.397(4) . ?
C121 C110 1.513(4) . ?
C103 C104 1.397(4) . ?
C103 C108 1.416(4) . ?
C103 C102 1.437(4) . ?
C108 C107 1.398(4) . ?
C124 C125 1.370(4) . ?
C124 C123 1.375(5) . ?
C102 C101 1.367(4) . ?
C102 C110 1.503(4) . ?
C22 C23 1.380(4) . ?
C22 C21 1.390(4) . ?
C110 C111 1.534(4) . ?
C141 C142 1.375(4) . ?
C141 C146 1.383(4) . ?
C32 C33 1.388(4) . ?
C125 C126 1.392(4) . ?
C105 C104 1.379(4) . ?
C105 C106 1.394(5) . ?
C10 C21 1.521(4) . ?
C132 C133 1.383(4) . ?
C41 C46 1.382(4) . ?
C41 C42 1.382(4) . ?
C21 C26 1.386(4) . ?
C24 C25 1.387(4) . ?
C24 C23 1.387(4) . ?
C136 C135 1.381(5) . ?
C36 C35 1.388(4) . ?
C46 C45 1.370(5) . ?
C26 C25 1.364(5) . ?
C133 C134 1.376(5) . ?
C34 C35 1.370(5) . ?
C34 C33 1.385(5) . ?
C142 C143 1.379(4) . ?
C8 C7 1.385(5) . ?
C134 C135 1.388(5) . ?
C6 C7 1.379(4) . ?
C107 C106 1.375(4) . ?
C45 C44 1.401(5) . ?
C42 C43 1.374(5) . ?
C143 C144 1.393(5) . ?
C44 C43 1.387(5) . ?
C44 C47 1.495(5) . ?
C144 C145 1.383(5) . ?
C144 C147 1.506(5) . ?
C145 C146 1.386(5) . ?
C122 C123 1.381(5) . ?

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
O2 S1 O3 119.78(13) . . ?
O2 S1 N3 108.94(12) . . ?
O3 S1 N3 103.26(11) . . ?
O2 S1 C41 109.24(13) . . ?
O3 S1 C41 109.09(13) . . ?
N3 S1 C41 105.52(13) . . ?
O5 S2 O6 119.86(15) . . ?
O5 S2 N4 108.78(12) . . ?
O6 S2 N4 104.32(12) . . ?
O5 S2 C141 109.10(14) . . ?
O6 S2 C141 108.76(13) . . ?
N4 S2 C141 104.98(13) . . ?
C108 N2 C101 108.1(2) . . ?
C108 N2 C109 126.4(2) . . ?
C101 N2 C109 125.5(2) . . ?
C111 N4 C131 123.5(2) . . ?
C111 N4 S2 117.70(18) . . ?
C131 N4 S2 117.0(2) . . ?
C11 N3 C31 122.5(2) . . ?
C11 N3 S1 118.13(18) . . ?
C31 N3 S1 118.64(17) . . ?
C4 C3 C8 118.8(3) . . ?
C4 C3 C2 134.0(3) . . ?
C8 C3 C2 107.2(2) . . ?
O1 C11 N3 120.9(2) . . ?
O1 C11 C10 122.0(2) . . ?
N3 C11 C10 117.0(2) . . ?
C32 C31 C36 120.9(3) . . ?
C32 C31 N3 119.5(2) . . ?
C36 C31 N3 119.5(3) . . ?
C1 N1 C8 108.4(2) . . ?
C1 N1 C9 124.1(3) . . ?
C8 N1 C9 126.2(3) . . ?
C1 C2 C3 106.5(3) . . ?
C1 C2 C10 127.4(3) . . ?
C3 C2 C10 125.5(2) . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 Br1 118.4(2) . . ?
C6 C5 Br1 118.4(2) . . ?
C136 C131 C132 121.3(3) . . ?
C136 C131 N4 119.1(3) . . ?
C132 C131 N4 119.6(2) . . ?
C126 C121 C122 118.3(3) . . ?
C126 C121 C110 122.8(2) . . ?
C122 C121 C110 118.9(3) . . ?
C104 C103 C108 119.2(2) . . ?
C104 C103 C102 134.0(3) . . ?
C108 C103 C102 106.8(2) . . ?
N2 C108 C107 129.8(3) . . ?
N2 C108 C103 108.0(2) . . ?
C107 C108 C103 122.1(3) . . ?
C125 C124 C123 119.6(3) . . ?
C101 C102 C103 105.8(2) . . ?
C101 C102 C110 127.6(2) . . ?
C103 C102 C110 126.6(2) . . ?
C23 C22 C21 120.6(3) . . ?
C102 C110 C121 116.6(2) . . ?
C102 C110 C111 105.8(2) . . ?
C121 C110 C111 108.8(2) . . ?
C142 C141 C146 120.7(3) . . ?
C142 C141 S2 119.0(2) . . ?
C146 C141 S2 120.2(2) . . ?
C31 C32 C33 119.5(3) . . ?
O4 C111 N4 120.8(2) . . ?
O4 C111 C110 121.6(3) . . ?
N4 C111 C110 117.6(2) . . ?
C124 C125 C126 120.4(3) . . ?
C104 C105 C106 122.4(3) . . ?
C104 C105 Br2 118.8(2) . . ?
C106 C105 Br2 118.8(2) . . ?
C105 C104 C103 118.0(3) . . ?
C2 C1 N1 110.7(3) . . ?
C2 C10 C21 113.5(2) . . ?
C2 C10 C11 108.2(2) . . ?
C21 C10 C11 109.2(2) . . ?
C131 C132 C133 119.3(3) . . ?
C46 C41 C42 120.4(3) . . ?
C46 C41 S1 119.5(2) . . ?
C42 C41 S1 119.9(2) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C10 120.0(2) . . ?
C22 C21 C10 121.5(3) . . ?
C25 C24 C23 118.7(3) . . ?
C5 C4 C3 117.7(3) . . ?
C121 C126 C125 120.7(3) . . ?
C135 C136 C131 119.2(3) . . ?
C35 C36 C31 119.1(3) . . ?
C45 C46 C41 119.2(3) . . ?
C25 C26 C21 120.9(3) . . ?
C134 C133 C132 120.0(3) . . ?
C35 C34 C33 120.4(3) . . ?
C141 C142 C143 120.0(3) . . ?
C34 C33 C32 119.7(3) . . ?
N1 C8 C7 130.8(3) . . ?
N1 C8 C3 107.2(3) . . ?
C7 C8 C3 122.0(3) . . ?
C133 C134 C135 120.3(3) . . ?
C7 C6 C5 120.2(3) . . ?
C22 C23 C24 120.4(3) . . ?
N2 C101 C102 111.2(2) . . ?
C106 C107 C108 117.4(3) . . ?
C46 C45 C44 121.9(3) . . ?
C43 C42 C41 119.4(3) . . ?
C142 C143 C144 120.5(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 C47 121.2(3) . . ?
C45 C44 C47 121.8(3) . . ?
C42 C43 C44 122.0(3) . . ?
C26 C25 C24 120.9(3) . . ?
C6 C7 C8 118.1(3) . . ?
C145 C144 C143 118.5(3) . . ?
C145 C144 C147 121.2(3) . . ?
C143 C144 C147 120.3(3) . . ?
C107 C106 C105 121.0(3) . . ?
C34 C35 C36 120.3(3) . . ?
C144 C145 C146 121.5(3) . . ?
C136 C135 C134 119.9(3) . . ?
C141 C146 C145 118.8(3) . . ?
C123 C122 C121 120.6(3) . . ?
C124 C123 C122 120.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 973436'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Br N O S'
_chemical_formula_weight         155.00

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.6210(6)
_cell_length_b                   9.6352(7)
_cell_length_c                   21.5566(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.967(5)
_cell_angle_gamma                90.00
_cell_volume                     2611.6(3)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    9.738
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_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            11005
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5116
_reflns_number_gt                3428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1000P)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         5116
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.008

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 0.07932(3) 0.11932(5) 0.18682(3) 0.03128(19) Uani 1 1 d . . .
O1 O 0.0100(2) 0.4621(4) 0.09945(18) 0.0309(8) Uani 1 1 d . . .
N2 N 0.0508(3) 0.5080(4) 0.20233(19) 0.0236(9) Uani 1 1 d . . .
S2 S 0.14113(8) 0.62812(13) 0.18379(7) 0.0269(3) Uani 1 1 d . . .
C2 C -0.0091(3) 0.4416(5) 0.1529(2) 0.0247(11) Uani 1 1 d . . .
O2 O 0.1939(2) 0.6665(4) 0.24263(19) 0.0382(10) Uani 1 1 d . . .
O3 O 0.0889(3) 0.7318(4) 0.1454(2) 0.0400(10) Uani 1 1 d . . .
C1 C -0.0993(3) 0.3466(5) 0.1706(2) 0.0208(10) Uani 1 1 d . . .
H1A H -0.0788 0.3089 0.2121 0.025 Uiso 1 1 calc R . .
N1 N -0.1554(3) -0.1209(5) 0.0054(2) 0.0406(12) Uani 1 1 d . . .
C5 C -0.2278(4) -0.1108(6) -0.0496(3) 0.0485(16) Uani 1 1 d . . .
H5A H -0.2734 -0.0319 -0.0462 0.073 Uiso 1 1 calc R . .
H5B H -0.2701 -0.1936 -0.0539 0.073 Uiso 1 1 calc R . .
H5C H -0.1883 -0.1002 -0.0854 0.073 Uiso 1 1 calc R . .
C4 C -0.0784(4) -0.2348(5) 0.0100(3) 0.0397(14) Uani 1 1 d . . .
H4A H -0.0359 -0.2291 0.0491 0.060 Uiso 1 1 calc R . .
H4B H -0.0332 -0.2281 -0.0235 0.060 Uiso 1 1 calc R . .
H4C H -0.1155 -0.3219 0.0074 0.060 Uiso 1 1 calc R . .
C11 C -0.1136(3) 0.2268(5) 0.1262(2) 0.0210(10) Uani 1 1 d . . .
C12 C -0.1968(3) 0.2190(5) 0.0788(2) 0.0250(11) Uani 1 1 d . . .
H12A H -0.2449 0.2922 0.0741 0.030 Uiso 1 1 calc R . .
C13 C -0.2104(3) 0.1067(5) 0.0386(2) 0.0275(11) Uani 1 1 d . . .
H13A H -0.2662 0.1073 0.0074 0.033 Uiso 1 1 calc R . .
C14 C -0.1409(3) -0.0084(5) 0.0443(3) 0.0284(12) Uani 1 1 d . . .
C15 C -0.0562(4) -0.0005(5) 0.0905(2) 0.0271(11) Uani 1 1 d . . .
H15A H -0.0075 -0.0730 0.0953 0.032 Uiso 1 1 calc R . .
C16 C -0.0441(3) 0.1131(5) 0.1288(2) 0.0235(11) Uani 1 1 d . . .
C21 C -0.2002(3) 0.4337(5) 0.1747(2) 0.0232(11) Uani 1 1 d . . .
C22 C -0.2703(4) 0.3942(5) 0.2177(3) 0.0324(13) Uani 1 1 d . . .
H22A H -0.2548 0.3181 0.2435 0.039 Uiso 1 1 calc R . .
C23 C -0.3630(4) 0.4683(6) 0.2221(3) 0.0378(14) Uani 1 1 d . . .
H23A H -0.4101 0.4411 0.2506 0.045 Uiso 1 1 calc R . .
C24 C -0.3865(4) 0.5815(7) 0.1848(3) 0.0476(17) Uani 1 1 d . . .
H24A H -0.4494 0.6303 0.1879 0.057 Uiso 1 1 calc R . .
C25 C -0.3164(4) 0.6227(6) 0.1426(3) 0.0461(16) Uani 1 1 d . . .
H25A H -0.3312 0.7006 0.1179 0.055 Uiso 1 1 calc R . .
C26 C -0.2233(4) 0.5476(5) 0.1371(3) 0.0335(13) Uani 1 1 d . . .
H26A H -0.1768 0.5741 0.1080 0.040 Uiso 1 1 calc R . .
C31 C 0.0333(3) 0.4884(5) 0.2674(2) 0.0267(12) Uani 1 1 d . . .
C32 C 0.0964(4) 0.3991(5) 0.3042(3) 0.0318(12) Uani 1 1 d . . .
H32A H 0.1529 0.3536 0.2881 0.038 Uiso 1 1 calc R . .
C33 C 0.0748(5) 0.3778(6) 0.3655(3) 0.0489(16) Uani 1 1 d . . .
H33A H 0.1165 0.3174 0.3908 0.059 Uiso 1 1 calc R . .
C34 C -0.0092(5) 0.4470(7) 0.3885(3) 0.0545(18) Uani 1 1 d . . .
H34A H -0.0241 0.4321 0.4295 0.065 Uiso 1 1 calc R . .
C35 C -0.0707(5) 0.5372(7) 0.3520(3) 0.0498(17) Uani 1 1 d . . .
H35A H -0.1272 0.5826 0.3682 0.060 Uiso 1 1 calc R . .
C36 C -0.0495(4) 0.5612(6) 0.2910(3) 0.0328(13) Uani 1 1 d . . .
H36A H -0.0896 0.6245 0.2664 0.039 Uiso 1 1 calc R . .
C41 C 0.2318(3) 0.5395(5) 0.1406(3) 0.0254(11) Uani 1 1 d . . .
C42 C 0.2353(4) 0.5647(5) 0.0785(3) 0.0310(13) Uani 1 1 d . . .
H42A H 0.1864 0.6243 0.0576 0.037 Uiso 1 1 calc R . .
C43 C 0.3134(4) 0.4993(6) 0.0469(3) 0.0390(14) Uani 1 1 d . . .
H43A H 0.3171 0.5168 0.0047 0.047 Uiso 1 1 calc R . .
C44 C 0.3850(4) 0.4096(6) 0.0772(3) 0.0380(14) Uani 1 1 d . . .
C45 C 0.3787(4) 0.3824(5) 0.1398(3) 0.0319(13) Uani 1 1 d . . .
H45A H 0.4262 0.3205 0.1602 0.038 Uiso 1 1 calc R . .
C46 C 0.3019(3) 0.4468(5) 0.1725(3) 0.0302(12) Uani 1 1 d . . .
H46A H 0.2975 0.4285 0.2145 0.036 Uiso 1 1 calc R . .
C47 C 0.4704(4) 0.3390(7) 0.0424(4) 0.0563(19) Uani 1 1 d . . .
H47C H 0.4642 0.3691 -0.0002 0.084 Uiso 1 1 calc R . .
H47D H 0.4614 0.2402 0.0440 0.084 Uiso 1 1 calc R . .
H47A H 0.5394 0.3634 0.0615 0.084 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 C16 1.912(5) . ?
O1 C2 1.213(6) . ?
N2 C2 1.407(6) . ?
N2 C31 1.451(6) . ?
N2 S2 1.696(4) . ?
S2 O3 1.422(4) . ?
S2 O2 1.429(4) . ?
S2 C41 1.757(5) . ?
C2 C1 1.534(6) . ?
C1 C11 1.500(6) . ?
C1 C21 1.534(6) . ?
N1 C14 1.372(6) . ?
N1 C5 1.436(7) . ?
N1 C4 1.464(6) . ?
C11 C16 1.402(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.387(7) . ?
C13 C14 1.413(7) . ?
C14 C15 1.400(7) . ?
C15 C16 1.371(7) . ?
C21 C26 1.381(7) . ?
C21 C22 1.388(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.372(8) . ?
C24 C25 1.381(9) . ?
C25 C26 1.393(7) . ?
C31 C32 1.376(7) . ?
C31 C36 1.391(6) . ?
C32 C33 1.387(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.368(9) . ?
C35 C36 1.383(9) . ?
C41 C42 1.366(7) . ?
C41 C46 1.395(7) . ?
C42 C43 1.397(7) . ?
C43 C44 1.374(7) . ?
C44 C45 1.383(8) . ?
C44 C47 1.525(7) . ?
C45 C46 1.392(7) . ?

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 N2 C31 123.8(4) . . ?
C2 N2 S2 117.4(3) . . ?
C31 N2 S2 118.6(3) . . ?
O3 S2 O2 119.4(2) . . ?
O3 S2 N2 109.2(2) . . ?
O2 S2 N2 103.8(2) . . ?
O3 S2 C41 108.9(2) . . ?
O2 S2 C41 108.7(2) . . ?
N2 S2 C41 106.0(2) . . ?
O1 C2 N2 120.5(4) . . ?
O1 C2 C1 123.1(4) . . ?
N2 C2 C1 116.4(4) . . ?
C11 C1 C2 110.5(4) . . ?
C11 C1 C21 113.8(4) . . ?
C2 C1 C21 109.0(4) . . ?
C14 N1 C5 119.5(5) . . ?
C14 N1 C4 119.9(4) . . ?
C5 N1 C4 118.5(5) . . ?
C16 C11 C12 114.5(4) . . ?
C16 C11 C1 122.4(4) . . ?
C12 C11 C1 123.2(4) . . ?
C13 C12 C11 122.8(4) . . ?
C12 C13 C14 121.0(4) . . ?
N1 C14 C15 122.1(5) . . ?
N1 C14 C13 121.2(5) . . ?
C15 C14 C13 116.7(5) . . ?
C16 C15 C14 120.7(5) . . ?
C15 C16 C11 124.2(4) . . ?
C15 C16 Br1 117.4(3) . . ?
C11 C16 Br1 118.3(4) . . ?
C26 C21 C22 119.8(4) . . ?
C26 C21 C1 122.3(4) . . ?
C22 C21 C1 117.9(4) . . ?
C21 C22 C23 119.7(5) . . ?
C24 C23 C22 120.9(5) . . ?
C23 C24 C25 119.7(5) . . ?
C24 C25 C26 120.0(6) . . ?
C21 C26 C25 119.9(5) . . ?
C32 C31 C36 121.3(5) . . ?
C32 C31 N2 120.7(4) . . ?
C36 C31 N2 118.0(5) . . ?
C31 C32 C33 119.3(5) . . ?
C32 C33 C34 119.4(6) . . ?
C35 C34 C33 121.0(6) . . ?
C34 C35 C36 120.4(5) . . ?
C35 C36 C31 118.5(6) . . ?
C42 C41 C46 121.5(5) . . ?
C42 C41 S2 120.7(4) . . ?
C46 C41 S2 117.7(4) . . ?
C41 C42 C43 118.8(5) . . ?
C44 C43 C42 121.0(6) . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 C47 120.7(6) . . ?
C45 C44 C47 119.9(5) . . ?
C44 C45 C46 120.7(5) . . ?
C41 C46 C45 118.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 991307'
