# Electronic Supplementary Material (ESI) for ChemComm.
# 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
#  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_meng3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   8.6842(6)
_cell_length_b                   10.9725(8)
_cell_length_c                   11.2956(8)
_cell_angle_alpha                100.9740(10)
_cell_angle_beta                 95.5290(10)
_cell_angle_gamma                99.6870(10)
_cell_volume                     1032.37(13)
_cell_formula_units_Z            13
_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    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   ?
_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  ?
_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            5599
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.05
_reflns_number_total             3987
_reflns_number_gt                3330
_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 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         3987
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.3010
_refine_ls_wR_factor_gt          0.2771
_refine_ls_goodness_of_fit_ref   2.124
_refine_ls_restrained_S_all      2.124
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.009

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
S1 S 0.23748(12) 0.68197(9) 0.53655(9) 0.0279(4) Uiso 1 1 d . . .
O1 O 0.4702(4) 0.5047(3) 0.6728(3) 0.0341(8) Uiso 1 1 d . . .
O2 O 0.2475(4) 0.7152(3) 0.6672(3) 0.0366(8) Uiso 1 1 d . . .
O3 O 0.1021(4) 0.7039(3) 0.4642(3) 0.0383(8) Uiso 1 1 d . . .
N1 N 0.3950(4) 0.3658(3) 0.8620(3) 0.0253(8) Uiso 1 1 d . . .
C5 C 0.2865(5) 0.3862(4) 0.7720(4) 0.0275(9) Uiso 1 1 d . . .
N3 N 0.0891(5) 0.3149(4) 1.1618(4) 0.0374(9) Uiso 1 1 d . . .
N2 N 0.2156(4) 0.4488(3) 0.5873(3) 0.0302(8) Uiso 1 1 d . . .
O4 O 0.1132(4) 0.4239(3) 1.1490(3) 0.0517(10) Uiso 1 1 d . . .
C9 C 0.1372(5) 0.3367(4) 0.7950(4) 0.0299(10) Uiso 1 1 d . . .
C10 C -0.0083(5) 0.2173(4) 1.0619(4) 0.0299(10) Uiso 1 1 d . . .
C11 C 0.4068(5) 0.7645(4) 0.4918(4) 0.0281(9) Uiso 1 1 d . . .
C12 C 0.0166(5) 0.2113(4) 0.9421(4) 0.0297(10) Uiso 1 1 d . . .
O5 O 0.1371(5) 0.2815(4) 1.2533(4) 0.0551(10) Uiso 1 1 d . . .
C14 C 0.3128(5) 0.3039(4) 0.9414(4) 0.0264(9) Uiso 1 1 d . . .
C15 C 0.3350(5) 0.4515(4) 0.6755(4) 0.0263(9) Uiso 1 1 d . . .
C16 C 0.1501(5) 0.2851(4) 0.8986(4) 0.0266(9) Uiso 1 1 d . . .
C17 C 0.2488(5) 0.5143(4) 0.4913(4) 0.0300(10) Uiso 1 1 d . . .
C18 C 0.5574(5) 0.3963(4) 0.8801(4) 0.0303(10) Uiso 1 1 d . . .
C19 C 0.3991(5) 0.2733(4) 1.0400(4) 0.0305(10) Uiso 1 1 d . . .
C20 C 0.5591(5) 0.3045(4) 1.0573(4) 0.0337(10) Uiso 1 1 d . . .
C21 C 0.6399(5) 0.3666(4) 0.9745(4) 0.0326(10) Uiso 1 1 d . . .
C22 C 0.6739(6) 0.8918(4) 0.4197(4) 0.0390(11) Uiso 1 1 d . . .
C23 C 0.5532(6) 0.7760(4) 0.5607(4) 0.0373(11) Uiso 1 1 d . . .
C24 C -0.0923(5) 0.1214(4) 0.8561(4) 0.0331(10) Uiso 1 1 d . . .
C25 C 0.3924(6) 0.8141(4) 0.3882(4) 0.0356(10) Uiso 1 1 d . . .
C26 C -0.2162(6) 0.0434(4) 0.8877(4) 0.0353(10) Uiso 1 1 d . . .
C27 C -0.1291(5) 0.1374(4) 1.0989(4) 0.0347(10) Uiso 1 1 d . . .
C28 C -0.2342(6) 0.0494(4) 1.0108(4) 0.0375(11) Uiso 1 1 d . . .
C29 C 0.6852(6) 0.8397(5) 0.5244(5) 0.0422(12) Uiso 1 1 d . . .
C30 C 0.5278(6) 0.8779(5) 0.3525(5) 0.0434(12) Uiso 1 1 d . . .
C31 C 0.8221(7) 0.9582(6) 0.3794(6) 0.0575(15) Uiso 1 1 d . . .

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.442(3) . ?
S1 O3 1.447(3) . ?
S1 C11 1.763(4) . ?
S1 C17 1.836(4) . ?
O1 C15 1.226(5) . ?
N1 C18 1.379(5) . ?
N1 C5 1.395(5) . ?
N1 C14 1.403(5) . ?
C5 C9 1.388(6) . ?
C5 C15 1.470(6) . ?
N3 O4 1.217(5) . ?
N3 O5 1.221(5) . ?
N3 C10 1.479(6) . ?
N2 C15 1.360(5) . ?
N2 C17 1.436(6) . ?
C9 C16 1.396(6) . ?
C10 C12 1.381(6) . ?
C10 C27 1.400(6) . ?
C11 C25 1.385(6) . ?
C11 C23 1.398(6) . ?
C12 C24 1.398(6) . ?
C12 C16 1.479(6) . ?
C14 C19 1.408(6) . ?
C14 C16 1.416(6) . ?
C18 C21 1.349(6) . ?
C19 C20 1.360(7) . ?
C20 C21 1.427(6) . ?
C22 C30 1.383(7) . ?
C22 C29 1.410(7) . ?
C22 C31 1.523(8) . ?
C23 C29 1.379(7) . ?
C24 C26 1.378(6) . ?
C25 C30 1.399(7) . ?
C26 C28 1.405(6) . ?
C27 C28 1.385(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
O2 S1 O3 118.30(19) . . ?
O2 S1 C11 108.73(19) . . ?
O3 S1 C11 107.24(19) . . ?
O2 S1 C17 108.78(19) . . ?
O3 S1 C17 108.03(19) . . ?
C11 S1 C17 105.0(2) . . ?
C18 N1 C5 130.5(4) . . ?
C18 N1 C14 120.7(3) . . ?
C5 N1 C14 108.8(3) . . ?
C9 C5 N1 107.4(4) . . ?
C9 C5 C15 130.3(4) . . ?
N1 C5 C15 122.3(4) . . ?
O4 N3 O5 124.0(4) . . ?
O4 N3 C10 118.1(4) . . ?
O5 N3 C10 117.8(4) . . ?
C15 N2 C17 118.6(4) . . ?
C5 C9 C16 109.4(4) . . ?
C12 C10 C27 124.0(4) . . ?
C12 C10 N3 121.5(4) . . ?
C27 C10 N3 114.5(4) . . ?
C25 C11 C23 121.6(4) . . ?
C25 C11 S1 119.4(3) . . ?
C23 C11 S1 119.0(3) . . ?
C10 C12 C24 115.5(4) . . ?
C10 C12 C16 126.3(4) . . ?
C24 C12 C16 118.1(4) . . ?
N1 C14 C19 118.8(4) . . ?
N1 C14 C16 107.3(3) . . ?
C19 C14 C16 133.9(4) . . ?
O1 C15 N2 121.7(4) . . ?
O1 C15 C5 124.2(4) . . ?
N2 C15 C5 114.1(4) . . ?
C9 C16 C14 107.1(4) . . ?
C9 C16 C12 124.4(4) . . ?
C14 C16 C12 128.1(4) . . ?
N2 C17 S1 111.1(3) . . ?
C21 C18 N1 120.4(4) . . ?
C20 C19 C14 119.9(4) . . ?
C19 C20 C21 120.1(4) . . ?
C18 C21 C20 120.0(4) . . ?
C30 C22 C29 119.2(5) . . ?
C30 C22 C31 120.8(5) . . ?
C29 C22 C31 120.0(4) . . ?
C29 C23 C11 118.6(4) . . ?
C26 C24 C12 122.7(4) . . ?
C11 C25 C30 119.0(4) . . ?
C24 C26 C28 120.1(4) . . ?
C28 C27 C10 118.7(4) . . ?
C27 C28 C26 119.0(4) . . ?
C23 C29 C22 121.0(4) . . ?
C22 C30 C25 120.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 1010662'
#######################################################################
#
#                 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_m2

_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           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.1457(7)
_cell_length_b                   9.8623(11)
_cell_length_c                   11.5311(11)
_cell_angle_alpha                96.2120(10)
_cell_angle_beta                 94.4590(10)
_cell_angle_gamma                97.0610(10)
_cell_volume                     798.31(14)
_cell_formula_units_Z            7
_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    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             511
_exptl_absorpt_coefficient_mu    9.291
_exptl_absorpt_correction_type   ?
_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  ?
_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            4707
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.07
_reflns_number_total             3906
_reflns_number_gt                3379
_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 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_number_reflns         3906
_refine_ls_number_parameters     193
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2771
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   2.178
_refine_ls_restrained_S_all      2.177
_refine_ls_shift/su_max          0.832
_refine_ls_shift/su_mean         0.228

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 0.55525(16) 0.07282(12) 0.78852(12) 0.0440(6) Uiso 1 1 d . . .
Br2 Br 0.94682(16) 0.31671(12) 0.85253(12) 0.0452(6) Uiso 1 1 d . . .
S1 S 0.4561(5) -0.4846(4) 1.3038(4) 0.0236(10) Uiso 1 1 d . . .
S4 S 1.0495(5) 0.8728(4) 0.3354(4) 0.0220(10) Uiso 1 1 d . . .
O1 O 1.5827(16) 0.7112(12) 0.6550(11) 0.024(3) Uiso 1 1 d . . .
O2 O 0.5911(17) -0.3951(13) 1.3839(13) 0.029(3) Uiso 1 1 d . . .
O3 O 0.9090(16) 0.7809(12) 0.2538(12) 0.026(3) Uiso 1 1 d . . .
O4 O 0.2854(17) -0.5461(13) 1.3436(12) 0.031(3) Uiso 1 1 d . . .
C6 C 1.212(2) 0.4898(16) 0.7605(15) 0.014(3) Uiso 1 1 d . . .
O5 O 1.2223(16) 0.9313(13) 0.2973(12) 0.029(3) Uiso 1 1 d . . .
N1 N 0.5241(18) -0.3050(14) 1.1445(13) 0.022(3) Uiso 1 1 d . . .
C9 C 1.056(2) 0.6351(18) 0.5881(16) 0.027(4) Uiso 1 1 d . . .
N2 N 0.9720(19) 0.6963(15) 0.5013(14) 0.027(3) Uiso 1 1 d . . .
C11 C 0.282(2) -0.0990(16) 0.8752(15) 0.014(3) Uiso 1 1 d . . .
C12 C 0.435(2) -0.2480(17) 1.0577(16) 0.022(4) Uiso 1 1 d . . .
C13 C 0.106(2) -0.1653(17) 0.8852(15) 0.022(4) Uiso 1 1 d . . .
C14 C 1.539(3) 0.4564(18) 0.9062(17) 0.042(5) Uiso 1 1 d . . .
C15 C 1.259(2) 0.6848(18) 0.5918(17) 0.024(4) Uiso 1 1 d . . .
C16 C -0.0063(18) -0.0490(13) 0.7204(12) 0.018(3) Uiso 1 1 d . . .
C17 C 0.220(2) -0.3881(17) 1.1285(16) 0.025(4) Uiso 1 1 d . . .
C18 C 1.387(3) 0.551(2) 0.7567(18) 0.033(5) Uiso 1 1 d . . .
C19 C 1.286(2) 0.7794(16) 0.5025(15) 0.021(4) Uiso 1 1 d . . .
C21 C 0.242(2) -0.2972(17) 1.0488(16) 0.022(4) Uiso 1 1 d . . .
C24 C 1.195(3) 0.4050(18) 0.8416(18) 0.029(4) Uiso 1 1 d . . .
C25 C 0.752(3) 1.218(2) 0.4977(17) 0.032(4) Uiso 1 1 d . . .
C26 C 0.581(2) -0.6162(15) 1.2384(14) 0.017(3) Uiso 1 1 d . . .
C27 C 0.765(2) -0.5942(18) 1.2330(17) 0.026(4) Uiso 1 1 d . . .
C28 C 1.110(2) 0.7819(16) 0.4483(14) 0.016(3) Uiso 1 1 d . . .
C29 C 0.566(3) -0.8489(18) 1.1524(17) 0.028(4) Uiso 1 1 d . . .
C30 C 0.396(3) -0.3914(19) 1.1894(18) 0.029(4) Uiso 1 1 d . . .
C31 C 0.300(2) -0.0160(17) 0.7974(16) 0.023(4) Uiso 1 1 d . . .
C32 C 0.762(2) -0.8262(17) 1.1411(16) 0.025(4) Uiso 1 1 d . . .
C33 C 0.736(3) 0.983(2) 0.404(2) 0.037(5) Uiso 1 1 d . . .
C34 C 1.333(3) 0.3683(18) 0.9211(17) 0.033(4) Uiso 1 1 d . . .
C35 C 1.043(3) 1.138(2) 0.4309(17) 0.036(5) Uiso 1 1 d . . .
C36 C 0.634(3) 1.323(2) 0.5501(18) 0.038(5) Uiso 1 1 d . . .
C37 C -0.042(2) -0.1456(16) 0.8070(14) 0.019(3) Uiso 1 1 d . . .
C38 C 0.944(3) 1.239(2) 0.485(2) 0.043(6) Uiso 1 1 d . . .
C39 C 1.554(3) 0.536(2) 0.8275(19) 0.042(5) Uiso 1 1 d . . .
C40 C 0.866(3) -0.697(2) 1.185(2) 0.046(6) Uiso 1 1 d . . .
C41 C 0.089(2) -0.2542(16) 0.9646(14) 0.026(4) Uiso 1 1 d . . .
C42 C 0.477(2) -0.7431(16) 1.1989(14) 0.021(4) Uiso 1 1 d . . .
C43 C 0.849(3) -0.9454(18) 1.0822(17) 0.035(4) Uiso 1 1 d . . .
C44 C 0.155(3) 0.010(2) 0.7197(18) 0.038(5) Uiso 1 1 d . . .
C45 C 1.4225(18) 0.6583(13) 0.6590(12) 0.015(3) Uiso 1 1 d . . .
C46 C 0.650(2) 1.0878(18) 0.4542(16) 0.024(4) Uiso 1 1 d . . .
C60 C 0.937(2) 1.0084(18) 0.3928(17) 0.024(4) Uiso 1 1 d . . .
O6 O -0.074(2) -0.3080(16) 0.9826(15) 0.049(4) Uiso 1 1 d . . .

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C31 1.939(17) . ?
Br2 C24 1.895(18) . ?
S1 O4 1.425(15) . ?
S1 O2 1.428(13) . ?
S1 C30 1.74(2) . ?
S1 C26 1.797(16) . ?
S4 O5 1.420(14) . ?
S4 O3 1.469(12) . ?
S4 C28 1.716(17) . ?
S4 C60 1.739(18) . ?
O1 C45 1.205(19) . ?
C6 C18 1.32(3) . ?
C6 C24 1.32(3) . ?
N1 C12 1.35(2) . ?
N1 C30 1.35(3) . ?
C9 N2 1.36(2) . ?
C9 C15 1.46(2) . ?
N2 C28 1.43(2) . ?
C11 C31 1.28(2) . ?
C11 C13 1.36(2) . ?
C12 C21 1.40(2) . ?
C13 C37 1.38(2) . ?
C13 C41 1.34(2) . ?
C14 C39 1.27(3) . ?
C14 C34 1.65(3) . ?
C15 C19 1.47(2) . ?
C15 C45 1.42(2) . ?
C16 C44 1.23(2) . ?
C16 C37 1.47(2) . ?
C17 C21 1.36(3) . ?
C17 C30 1.40(2) . ?
C18 C39 1.43(3) . ?
C18 C45 1.64(3) . ?
C19 C28 1.37(2) . ?
C21 C41 1.53(2) . ?
C24 C34 1.40(3) . ?
C25 C38 1.39(3) . ?
C25 C46 1.41(3) . ?
C25 C36 1.51(3) . ?
C26 C27 1.31(2) . ?
C26 C42 1.39(2) . ?
C27 C40 1.40(3) . ?
C29 C32 1.41(2) . ?
C29 C42 1.37(2) . ?
C31 C44 1.38(3) . ?
C32 C40 1.42(3) . ?
C32 C43 1.52(2) . ?
C33 C46 1.36(3) . ?
C33 C60 1.44(3) . ?
C35 C38 1.41(3) . ?
C35 C60 1.41(2) . ?
C41 O6 1.26(2) . ?

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
O4 S1 O2 119.8(9) . . ?
O4 S1 C30 108.1(9) . . ?
O2 S1 C30 106.8(8) . . ?
O4 S1 C26 109.8(8) . . ?
O2 S1 C26 106.5(7) . . ?
C30 S1 C26 104.8(9) . . ?
O5 S4 O3 120.8(8) . . ?
O5 S4 C28 106.4(8) . . ?
O3 S4 C28 107.0(8) . . ?
O5 S4 C60 107.1(8) . . ?
O3 S4 C60 107.3(8) . . ?
C28 S4 C60 107.7(9) . . ?
C18 C6 C24 114.3(17) . . ?
C12 N1 C30 108.8(14) . . ?
N2 C9 C15 105.2(15) . . ?
C9 N2 C28 111.0(13) . . ?
C31 C11 C13 118.1(16) . . ?
N1 C12 C21 108.7(15) . . ?
C37 C13 C11 118.6(17) . . ?
C37 C13 C41 123.3(16) . . ?
C11 C13 C41 117.9(16) . . ?
C39 C14 C34 120.0(17) . . ?
C9 C15 C19 108.5(14) . . ?
C9 C15 C45 133.9(17) . . ?
C19 C15 C45 117.6(14) . . ?
C44 C16 C37 118.3(15) . . ?
C21 C17 C30 108.4(17) . . ?
C6 C18 C39 128(2) . . ?
C6 C18 C45 117.9(16) . . ?
C39 C18 C45 113.7(17) . . ?
C28 C19 C15 105.6(15) . . ?
C17 C21 C12 106.4(14) . . ?
C17 C21 C41 127.9(15) . . ?
C12 C21 C41 125.7(15) . . ?
C6 C24 C34 129.8(18) . . ?
C6 C24 Br2 116.1(13) . . ?
C34 C24 Br2 114.1(15) . . ?
C38 C25 C46 117.7(18) . . ?
C38 C25 C36 126.8(17) . . ?
C46 C25 C36 115.4(17) . . ?
C27 C26 C42 121.7(15) . . ?
C27 C26 S1 121.0(12) . . ?
C42 C26 S1 117.3(11) . . ?
C26 C27 C40 121.9(16) . . ?
C19 C28 N2 109.7(15) . . ?
C19 C28 S4 127.7(14) . . ?
N2 C28 S4 122.6(12) . . ?
C32 C29 C42 119.5(14) . . ?
N1 C30 C17 107.5(18) . . ?
N1 C30 S1 122.5(14) . . ?
C17 C30 S1 129.9(16) . . ?
C11 C31 C44 125.2(18) . . ?
C11 C31 Br1 115.4(13) . . ?
C44 C31 Br1 119.4(15) . . ?
C29 C32 C40 119.2(17) . . ?
C29 C32 C43 116.8(13) . . ?
C40 C32 C43 124.0(16) . . ?
C46 C33 C60 118.5(16) . . ?
C24 C34 C14 109.2(16) . . ?
C38 C35 C60 116.4(17) . . ?
C13 C37 C16 118.9(14) . . ?
C35 C38 C25 123.8(18) . . ?
C14 C39 C18 118(2) . . ?
C32 C40 C27 117.7(18) . . ?
O6 C41 C13 119.1(17) . . ?
O6 C41 C21 111.2(15) . . ?
C13 C41 C21 129.5(15) . . ?
C26 C42 C29 120.0(14) . . ?
C16 C44 C31 121(2) . . ?
O1 C45 C15 126.6(14) . . ?
O1 C45 C18 117.2(13) . . ?
C15 C45 C18 116.1(13) . . ?
C33 C46 C25 122.2(17) . . ?
C35 C60 C33 121.4(17) . . ?
C35 C60 S4 120.0(14) . . ?
C33 C60 S4 118.6(13) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         4.290
_refine_diff_density_min         -2.867
_refine_diff_density_rms         0.207
_database_code_depnum_ccdc_archive 'CCDC 1010663'
