# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_n1778
_audit_creation_date             2012-04-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C Br4, N3, C12 H28 N'
_chemical_formula_sum            'C13 H28 Br4 N4'
_chemical_formula_weight         560.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3581(7)
_cell_length_b                   19.1124(17)
_cell_length_c                   12.8700(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.448(2)
_cell_angle_gamma                90.00
_cell_volume                     2033.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.67
_exptl_absorpt_coefficient_mu    7.916
_exptl_absorpt_correction_T_max  0.2997
_exptl_absorpt_correction_T_min  0.0416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed, Xprep'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.789
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            115435
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      102.58
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                5057
_reflns_number_total             5978
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+4.5909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88547(5) 0.443132(17) 0.90715(3) 0.03241(9) Uani 1 1 d . A .
Br2 Br 0.66615(4) 0.328252(16) 0.77601(2) 0.02408(7) Uani 1 1 d . A .
Br3 Br 0.89866(3) 0.286389(15) 0.98322(2) 0.02205(7) Uani 1 1 d . A .
Br4 Br 1.0521(2) 0.32634(16) 0.77997(10) 0.0245(3) Uani 0.787(12) 1 d P A 1
Br4A Br 1.0244(7) 0.3511(7) 0.7658(5) 0.0256(15) Uani 0.213(12) 1 d P A 2
C1 C 0.8747(4) 0.34660(16) 0.8603(2) 0.0226(6) Uani 1 1 d . . .
N1 N 0.6392(4) 0.70257(17) 0.3365(3) 0.0402(8) Uani 1 1 d . . .
N2 N 0.6888(3) 0.65372(11) 0.37740(17) 0.0123(4) Uani 1 1 d . . .
N3 N 0.7462(4) 0.60260(16) 0.4242(3) 0.0350(7) Uani 1 1 d . . .
N4 N 0.1454(3) 0.61740(12) 0.63967(17) 0.0147(4) Uani 1 1 d . . .
C2 C 0.1634(3) 0.69510(14) 0.6179(2) 0.0173(5) Uani 1 1 d . . .
H2A H 0.1458 0.7217 0.6813 0.021 Uiso 1 1 calc R . .
H2B H 0.2758 0.7040 0.6057 0.021 Uiso 1 1 calc R . .
C3 C 0.0485(4) 0.72282(16) 0.5247(2) 0.0248(6) Uani 1 1 d . . .
H3A H -0.0644 0.7193 0.5390 0.030 Uiso 1 1 calc R . .
H3B H 0.0585 0.6945 0.4615 0.030 Uiso 1 1 calc R . .
C4 C 0.0892(4) 0.79897(19) 0.5050(3) 0.0343(8) Uani 1 1 d . . .
H4A H 0.0832 0.8265 0.5686 0.051 Uiso 1 1 calc R . .
H4B H 0.0117 0.8175 0.4470 0.051 Uiso 1 1 calc R . .
H4C H 0.1988 0.8019 0.4868 0.051 Uiso 1 1 calc R . .
C5 C -0.0241(3) 0.60026(15) 0.6605(2) 0.0169(5) Uani 1 1 d . . .
H5A H -0.0336 0.5488 0.6666 0.020 Uiso 1 1 calc R . .
H5B H -0.1018 0.6153 0.5990 0.020 Uiso 1 1 calc R . .
C6 C -0.0735(3) 0.63350(16) 0.7584(2) 0.0210(5) Uani 1 1 d . . .
H6A H -0.0426 0.6835 0.7619 0.025 Uiso 1 1 calc R . .
H6B H -0.0177 0.6098 0.8220 0.025 Uiso 1 1 calc R . .
C7 C -0.2567(4) 0.62628(18) 0.7533(3) 0.0285(7) Uani 1 1 d . . .
H7A H -0.2898 0.6461 0.8170 0.043 Uiso 1 1 calc R . .
H7B H -0.2866 0.5767 0.7478 0.043 Uiso 1 1 calc R . .
H7C H -0.3111 0.6514 0.6917 0.043 Uiso 1 1 calc R . .
C8 C 0.2695(3) 0.60039(14) 0.7351(2) 0.0171(5) Uani 1 1 d . . .
H8A H 0.3786 0.6110 0.7180 0.020 Uiso 1 1 calc R . .
H8B H 0.2506 0.6317 0.7934 0.020 Uiso 1 1 calc R . .
C9 C 0.2681(4) 0.52530(15) 0.7734(2) 0.0236(6) Uani 1 1 d . . .
H9A H 0.2888 0.4932 0.7165 0.028 Uiso 1 1 calc R . .
H9B H 0.1604 0.5140 0.7923 0.028 Uiso 1 1 calc R . .
C10 C 0.3969(4) 0.51513(19) 0.8685(3) 0.0299(7) Uani 1 1 d . . .
H10A H 0.3744 0.5460 0.9254 0.045 Uiso 1 1 calc R . .
H10B H 0.5033 0.5264 0.8496 0.045 Uiso 1 1 calc R . .
H10C H 0.3961 0.4664 0.8919 0.045 Uiso 1 1 calc R . .
C11 C 0.1723(3) 0.57378(14) 0.5449(2) 0.0168(5) Uani 1 1 d . . .
H11A H 0.0792 0.5811 0.4889 0.020 Uiso 1 1 calc R . .
H11B H 0.1728 0.5238 0.5651 0.020 Uiso 1 1 calc R . .
C12 C 0.3269(3) 0.58904(15) 0.4996(2) 0.0193(5) Uani 1 1 d . . .
H12A H 0.4217 0.5853 0.5553 0.023 Uiso 1 1 calc R . .
H12B H 0.3235 0.6371 0.4706 0.023 Uiso 1 1 calc R . .
C13 C 0.3407(3) 0.53583(15) 0.4128(2) 0.0201(5) Uani 1 1 d . . .
H13A H 0.3340 0.4884 0.4408 0.030 Uiso 1 1 calc R . .
H13B H 0.4447 0.5418 0.3873 0.030 Uiso 1 1 calc R . .
H13C H 0.2524 0.5431 0.3548 0.030 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 C1 1.939(3) . ?
Br2 C1 1.945(3) . ?
Br3 C1 1.943(3) . ?
Br4 C1 1.966(3) . ?
Br4A C1 1.870(4) . ?
N1 N2 1.121(4) . ?
N2 N3 1.210(4) . ?
N4 C2 1.523(3) . ?
N4 C5 1.517(3) . ?
N4 C8 1.522(3) . ?
N4 C11 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 C1 Br2 109.98(16) . . ?
Br1 C1 Br3 108.40(14) . . ?
Br1 C1 Br4 110.30(15) . . ?
Br2 C1 Br4 110.77(14) . . ?
Br3 C1 Br2 108.90(14) . . ?
Br3 C1 Br4 108.43(18) . . ?
Br4A C1 Br1 98.9(4) . . ?
Br4A C1 Br2 106.0(2) . . ?
Br4A C1 Br3 123.9(5) . . ?
Br4A C1 Br4 16.1(4) . . ?
N1 N2 N3 177.5(3) . . ?
C5 N4 C2 111.3(2) . . ?
C5 N4 C8 110.8(2) . . ?
C5 N4 C11 106.0(2) . . ?
C8 N4 C2 106.4(2) . . ?
C11 N4 C2 110.9(2) . . ?
C11 N4 C8 111.5(2) . . ?
N4 C2 H2A 108.6 . . ?
N4 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 N4 114.7(2) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.5(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
N4 C5 C6 115.5(2) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C5 C6 C7 108.6(2) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 108.5 . . ?
N4 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N4 115.3(2) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.1(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 108.3 . . ?
N4 C11 H11B 108.3 . . ?
N4 C11 C12 115.8(2) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C11 C12 C13 108.2(2) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C2 C3 C4 -174.7(2) . . . . ?
N4 C5 C6 C7 166.2(2) . . . . ?
N4 C8 C9 C10 180.0(2) . . . . ?
N4 C11 C12 C13 174.5(2) . . . . ?
C2 N4 C5 C6 -64.2(3) . . . . ?
C2 N4 C8 C9 177.7(2) . . . . ?
C2 N4 C11 C12 51.3(3) . . . . ?
C5 N4 C2 C3 -59.1(3) . . . . ?
C5 N4 C8 C9 56.7(3) . . . . ?
C5 N4 C11 C12 172.3(2) . . . . ?
C8 N4 C2 C3 -179.8(2) . . . . ?
C8 N4 C5 C6 54.0(3) . . . . ?
C8 N4 C11 C12 -67.1(3) . . . . ?
C11 N4 C2 C3 58.7(3) . . . . ?
C11 N4 C5 C6 175.1(2) . . . . ?
C11 N4 C8 C9 -61.1(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 988299'
#######################################################################
#
#                 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_n2515
_audit_creation_date             2013-03-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C Br4, C N O, C12 H28 N'
_chemical_formula_sum            'C14 H28 Br4 N2 O'
_chemical_formula_weight         560.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3579(5)
_cell_length_b                   19.0038(11)
_cell_length_c                   12.9329(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.504(2)
_cell_angle_gamma                90
_cell_volume                     2031.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.64
_cell_measurement_theta_min      5.80
_exptl_absorpt_coefficient_mu    9.673
_exptl_absorpt_correction_T_max  0.3884
_exptl_absorpt_correction_T_min  0.0614
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;

 A numerical absorption correction was applied. (XPREP, Bruker)
 Minimum and maximum transmission factors were: 0.0614 and 0.3884, respectively.

;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.158
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18884
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.022
_diffrn_reflns_theta_min         4.166
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3411
_reflns_number_total             3412
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Beta test 
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0246P)²+5.4056P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          
'C2 was restrained that its Uij components approximate to isotropic.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H13A,H13B} of C13, {H4A,H4B} of C4, {H3A,H3B} of C3, {H6A,H6B} of C6, {H7A,
  H7B} of C7, {H9A,H9B} of C9, {H10A,H10B} of C10, {H12A,H12B} of C12
 At 1.5 times of:
  {H14A,H14B,H14C} of C14, {H5A,H5B,H5C} of C5, {H8A,H8B,H8C} of C8, {H11A,
  H11B,H11C} of C11
2. Uiso/Uaniso restraints and constraints
Uanis(C2) - Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C13(H13A,H13B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.11179(5) 0.44368(2) 0.59343(3) 0.02027(12) Uani 1 1 d . . . . .
Br2 Br 0.33369(4) 0.32880(2) 0.72301(3) 0.01381(11) Uani 1 1 d . . . . .
Br3 Br -0.04771(4) 0.32896(2) 0.72215(3) 0.01676(11) Uani 1 1 d . . . . .
Br4 Br 0.10189(4) 0.28573(2) 0.51751(3) 0.01394(11) Uani 1 1 d . . . . .
C1 C 0.1248(4) 0.34568(18) 0.6400(3) 0.0138(7) Uani 1 1 d . . . . .
O1 O 0.2489(3) 0.60021(13) 0.0697(2) 0.0219(6) Uani 1 1 d . . . . .
N1 N 0.3566(4) 0.70094(17) 0.1665(2) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.3061(4) 0.65198(16) 0.1215(2) 0.0065(6) Uani 1 1 d . U . . .
N2 N 0.1468(3) 0.38234(14) 0.1400(2) 0.0084(5) Uani 1 1 d . . . . .
C3 C -0.0227(4) 0.39982(17) 0.1614(3) 0.0102(6) Uani 1 1 d . . . . .
H3A H -0.1010 0.3846 0.1006 0.012 Uiso 1 1 calc R U . . .
H3B H -0.0319 0.4516 0.1672 0.012 Uiso 1 1 calc R U . . .
C4 C -0.0706(4) 0.36669(18) 0.2592(3) 0.0142(7) Uani 1 1 d . . . . .
H4A H -0.0146 0.3909 0.3221 0.017 Uiso 1 1 calc R U . . .
H4B H -0.0386 0.3165 0.2632 0.017 Uiso 1 1 calc R U . . .
C5 C -0.2539(5) 0.3732(2) 0.2550(3) 0.0225(8) Uani 1 1 d . . . . .
H5A H -0.3084 0.3460 0.1956 0.034 Uiso 1 1 calc R U . . .
H5B H -0.2854 0.4227 0.2466 0.034 Uiso 1 1 calc R U . . .
H5C H -0.2851 0.3549 0.3199 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1639(4) 0.30443(17) 0.1179(3) 0.0112(7) Uani 1 1 d . . . . .
H6A H 0.2763 0.2953 0.1059 0.013 Uiso 1 1 calc R U . . .
H6B H 0.1459 0.2776 0.1808 0.013 Uiso 1 1 calc R U . . .
C7 C 0.0489(4) 0.27656(19) 0.0245(3) 0.0163(7) Uani 1 1 d . . . . .
H7A H 0.0600 0.3048 -0.0384 0.020 Uiso 1 1 calc R U . . .
H7B H -0.0642 0.2806 0.0381 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0885(5) 0.1998(2) 0.0057(3) 0.0222(8) Uani 1 1 d . . . . .
H8A H 0.0134 0.1816 -0.0537 0.033 Uiso 1 1 calc R U . . .
H8B H 0.0780 0.1721 0.0683 0.033 Uiso 1 1 calc R U . . .
H8C H 0.1996 0.1962 -0.0096 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1731(4) 0.42630(17) 0.0452(3) 0.0103(6) Uani 1 1 d . . . . .
H9A H 0.1739 0.4766 0.0652 0.012 Uiso 1 1 calc R U . . .
H9B H 0.0797 0.4190 -0.0104 0.012 Uiso 1 1 calc R U . . .
C10 C 0.3271(4) 0.41083(18) -0.0001(3) 0.0130(7) Uani 1 1 d . . . . .
H10A H 0.4222 0.4145 0.0552 0.016 Uiso 1 1 calc R U . . .
H10B H 0.3233 0.3625 -0.0290 0.016 Uiso 1 1 calc R U . . .
C11 C 0.3406(4) 0.46408(18) -0.0863(3) 0.0135(7) Uani 1 1 d . . . . .
H11A H 0.2503 0.4576 -0.1431 0.020 Uiso 1 1 calc R U . . .
H11B H 0.4431 0.4571 -0.1132 0.020 Uiso 1 1 calc R U . . .
H11C H 0.3372 0.5118 -0.0580 0.020 Uiso 1 1 calc R U . . .
C12 C 0.2718(4) 0.39957(17) 0.2343(3) 0.0117(7) Uani 1 1 d . . . . .
H12A H 0.2528 0.3686 0.2928 0.014 Uiso 1 1 calc R U . . .
H12B H 0.3804 0.3882 0.2170 0.014 Uiso 1 1 calc R U . . .
C13 C 0.2730(4) 0.47523(18) 0.2716(3) 0.0172(7) Uani 1 1 d . . . . .
H13A H 0.1647 0.4879 0.2880 0.021 Uiso 1 1 calc R U . . .
H13B H 0.2984 0.5069 0.2155 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3988(5) 0.4847(2) 0.3687(3) 0.0224(8) Uani 1 1 d . . . . .
H14A H 0.5065 0.4742 0.3514 0.034 Uiso 1 1 calc R U . . .
H14B H 0.3746 0.4526 0.4237 0.034 Uiso 1 1 calc R U . . .
H14C H 0.3960 0.5334 0.3934 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.956(3) . ?
Br2 C1 1.936(3) . ?
Br3 C1 1.939(4) . ?
Br4 C1 1.938(3) . ?
O1 C2 1.245(4) . ?
N1 C2 1.145(5) . ?
N2 C3 1.520(4) . ?
N2 C6 1.519(4) . ?
N2 C9 1.527(4) . ?
N2 C12 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 C1 Br1 109.46(17) . . ?
Br3 C1 Br1 108.23(16) . . ?
Br3 C1 Br2 110.60(17) . . ?
Br3 C1 Br4 111.09(17) . . ?
Br4 C1 Br1 108.27(16) . . ?
Br4 C1 Br2 109.13(16) . . ?
N1 C2 O1 177.8(3) . . ?
C3 N2 C6 111.3(2) . . ?
C3 N2 C9 106.0(2) . . ?
C3 N2 C12 110.8(2) . . ?
C6 N2 C12 106.8(2) . . ?
C9 N2 C6 110.7(2) . . ?
C9 N2 C12 111.3(2) . . ?
N2 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
N2 C3 C4 115.4(3) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 108.8(3) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 N2 115.0(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.4(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.3 . . ?
N2 C9 H9B 108.3 . . ?
N2 C9 C10 115.8(3) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.4 . . ?
N2 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 N2 115.5(3) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C12 C13 C14 110.2(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C3 C4 C5 -165.6(3) . . . . ?
N2 C6 C7 C8 175.2(3) . . . . ?
N2 C9 C10 C11 -174.5(3) . . . . ?
N2 C12 C13 C14 177.8(3) . . . . ?
C3 N2 C6 C7 59.5(4) . . . . ?
C3 N2 C9 C10 -172.4(3) . . . . ?
C3 N2 C12 C13 -57.3(4) . . . . ?
C6 N2 C3 C4 64.7(3) . . . . ?
C6 N2 C9 C10 -51.5(4) . . . . ?
C6 N2 C12 C13 -178.7(3) . . . . ?
C9 N2 C3 C4 -174.8(3) . . . . ?
C9 N2 C6 C7 -58.2(4) . . . . ?
C9 N2 C12 C13 60.4(4) . . . . ?
C12 N2 C3 C4 -54.0(4) . . . . ?
C12 N2 C6 C7 -179.4(3) . . . . ?
C12 N2 C9 C10 67.0(3) . . . . ?

_shelx_estimated_absorpt_T_max   0.310
_shelx_estimated_absorpt_T_min   0.085
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
_vrf_PLAT213_n2515               
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        7.8 prola
RESPONSE: Probably owing to the absorption correction. We are certain of the identity of the chemical species. 
;
_vrf_PLAT019_n2515               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.940 Why ? 
RESPONSE: The data were collected to a completeness that allows for confirmation of the structure.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 988300'
#######################################################################
#
#                 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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# 
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#  data retrieval see:
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#
#  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_n1779
_audit_creation_date             2012-04-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C Br4, 2(C N S), 2(C12 H28 N)'
_chemical_formula_sum            'C27 H56 Br4 N4 S2'
_chemical_formula_weight         820.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8335(5)
_cell_length_b                   36.215(2)
_cell_length_c                   12.8318(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.767(3)
_cell_angle_gamma                90.00
_cell_volume                     3638.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8127
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0944 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8107.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1852
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            103018
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         1.12
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                5853
_reflns_number_total             10754
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         10754
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          
;
 Rigid bond restraints (esd 0.01) were imposed on the displacement parameters
 as well as restraints on similar amplitudes (esd 0.01) separated by less than
 1.7 Ang. on the disordered carbon atoms.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58741(5) 0.574777(11) 0.33678(3) 0.02341(10) Uani 1 1 d . . .
Br2 Br 0.78047(5) 0.647813(10) 0.40866(3) 0.02404(10) Uani 1 1 d . . .
Br3 Br 0.81459(5) 0.574516(11) 0.54371(3) 0.02487(10) Uani 1 1 d . . .
Br4 Br 0.98770(5) 0.578831(11) 0.32344(3) 0.02395(10) Uani 1 1 d . . .
C1 C 0.7939(5) 0.59441(10) 0.4042(3) 0.0215(9) Uani 1 1 d . . .
S1 S 0.71486(14) 0.45868(3) 0.80979(8) 0.0245(2) Uani 1 1 d . . .
N1 N 0.7914(4) 0.53072(9) 0.7422(3) 0.0259(8) Uani 1 1 d . . .
C2 C 0.7596(5) 0.50078(11) 0.7689(3) 0.0199(8) Uani 1 1 d . . .
S2 S 0.93555(17) 0.79012(3) 0.39420(9) 0.0382(3) Uani 1 1 d . . .
N2 N 0.7300(5) 0.72699(10) 0.3932(3) 0.0340(9) Uani 1 1 d . . .
C3 C 0.8155(5) 0.75279(11) 0.3938(3) 0.0239(9) Uani 1 1 d . . .
N3 N 0.2787(4) 0.56283(8) 0.8005(2) 0.0172(7) Uani 1 1 d . . .
C4 C 0.2248(5) 0.55251(10) 0.6899(3) 0.0186(8) Uani 1 1 d . . .
H4A H 0.1982 0.5755 0.6510 0.022 Uiso 1 1 calc R . .
H4B H 0.1179 0.5380 0.6924 0.022 Uiso 1 1 calc R . .
C5 C 0.3533(5) 0.53049(10) 0.6285(3) 0.0218(9) Uani 1 1 d . . .
H5A H 0.4622 0.5443 0.6250 0.026 Uiso 1 1 calc R . .
H5B H 0.3766 0.5065 0.6630 0.026 Uiso 1 1 calc R . .
C6 C 0.2781(5) 0.52432(12) 0.5196(3) 0.0280(10) Uani 1 1 d . . .
H6A H 0.3540 0.5083 0.4806 0.042 Uiso 1 1 calc R . .
H6B H 0.2658 0.5481 0.4837 0.042 Uiso 1 1 calc R . .
H6C H 0.1658 0.5126 0.5241 0.042 Uiso 1 1 calc R . .
C7 C 0.1316(5) 0.58525(10) 0.8413(3) 0.0195(8) Uani 1 1 d . . .
H7A H 0.1162 0.6073 0.7965 0.023 Uiso 1 1 calc R . .
H7B H 0.0262 0.5703 0.8336 0.023 Uiso 1 1 calc R . .
C8 C 0.1492(5) 0.59794(12) 0.9532(3) 0.0273(10) Uani 1 1 d . . .
H8A H 0.2562 0.6122 0.9634 0.033 Uiso 1 1 calc R . .
H8B H 0.1550 0.5762 1.0001 0.033 Uiso 1 1 calc R . .
C9 C -0.0036(6) 0.62201(11) 0.9800(3) 0.0286(10) Uani 1 1 d . . .
H9A H 0.0038 0.6457 0.9435 0.043 Uiso 1 1 calc R . .
H9B H -0.0030 0.6263 1.0554 0.043 Uiso 1 1 calc R . .
H9C H -0.1096 0.6094 0.9583 0.043 Uiso 1 1 calc R . .
C10 C 0.4434(5) 0.58489(10) 0.8029(3) 0.0218(9) Uani 1 1 d . . .
H10A H 0.4692 0.5924 0.8759 0.026 Uiso 1 1 calc R . .
H10B H 0.5368 0.5684 0.7814 0.026 Uiso 1 1 calc R . .
C11 C 0.4460(5) 0.61909(11) 0.7355(3) 0.0285(10) Uani 1 1 d . . .
H11A H 0.3550 0.6363 0.7563 0.034 Uiso 1 1 calc R . .
H11B H 0.4248 0.6123 0.6615 0.034 Uiso 1 1 calc R . .
C12 C 0.6192(5) 0.63760(11) 0.7487(3) 0.0312(10) Uani 1 1 d . . .
H12A H 0.6247 0.6588 0.7015 0.047 Uiso 1 1 calc R . .
H12B H 0.7091 0.6199 0.7323 0.047 Uiso 1 1 calc R . .
H12C H 0.6355 0.6460 0.8209 0.047 Uiso 1 1 calc R . .
C13 C 0.3152(5) 0.52896(10) 0.8667(3) 0.0189(8) Uani 1 1 d . . .
H13A H 0.3490 0.5372 0.9380 0.023 Uiso 1 1 calc R . .
H13B H 0.4141 0.5159 0.8378 0.023 Uiso 1 1 calc R . .
C14 C 0.1677(5) 0.50155(10) 0.8746(3) 0.0227(9) Uani 1 1 d . . .
H14A H 0.0693 0.5136 0.9073 0.027 Uiso 1 1 calc R . .
H14B H 0.1308 0.4930 0.8042 0.027 Uiso 1 1 calc R . .
C15 C 0.2285(6) 0.46876(11) 0.9407(3) 0.0280(10) Uani 1 1 d . . .
H15A H 0.3306 0.4580 0.9104 0.042 Uiso 1 1 calc R . .
H15B H 0.1380 0.4501 0.9421 0.042 Uiso 1 1 calc R . .
H15C H 0.2559 0.4771 1.0119 0.042 Uiso 1 1 calc R . .
N4 N 0.2881(4) 0.70872(8) 0.2221(2) 0.0206(7) Uani 1 1 d . . .
C16 C 0.4392(8) 0.68990(16) 0.1856(5) 0.0221(14) Uani 0.674(7) 1 d PU A 1
H16A H 0.5292 0.6907 0.2414 0.026 Uiso 0.674(7) 1 calc PR A 1
H16B H 0.4822 0.7035 0.1248 0.026 Uiso 0.674(7) 1 calc PR A 1
C17 C 0.4096(9) 0.65006(17) 0.1545(5) 0.0272(14) Uani 0.674(7) 1 d PU A 1
H17A H 0.3093 0.6486 0.1058 0.033 Uiso 0.674(7) 1 calc PR A 1
H17B H 0.3840 0.6354 0.2173 0.033 Uiso 0.674(7) 1 calc PR A 1
C18 C 0.5684(6) 0.63303(12) 0.1012(3) 0.0345(11) Uani 1 1 d . . .
H18A H 0.6508 0.6244 0.1549 0.052 Uiso 0.674(7) 1 calc PR A 1
H18B H 0.6219 0.6518 0.0580 0.052 Uiso 0.674(7) 1 calc PR A 1
H18C H 0.5318 0.6122 0.0573 0.052 Uiso 0.674(7) 1 calc PR A 1
H18D H 0.5967 0.6119 0.1463 0.052 Uiso 0.326(7) 1 calc PR A 2
H18E H 0.6661 0.6388 0.0582 0.052 Uiso 0.326(7) 1 calc PR A 2
H18F H 0.4693 0.6269 0.0560 0.052 Uiso 0.326(7) 1 calc PR A 2
C19 C 0.2071(8) 0.69016(16) 0.3160(4) 0.0213(14) Uani 0.666(7) 1 d PU A 1
H19A H 0.1199 0.7070 0.3439 0.026 Uiso 0.666(7) 1 calc PR A 1
H19B H 0.1480 0.6674 0.2920 0.026 Uiso 0.666(7) 1 calc PR A 1
C20 C 0.3337(9) 0.68020(19) 0.4036(5) 0.0299(15) Uani 0.666(7) 1 d PU A 1
H20A H 0.4180 0.6624 0.3770 0.036 Uiso 0.666(7) 1 calc PR A 1
H20B H 0.3963 0.7027 0.4260 0.036 Uiso 0.666(7) 1 calc PR A 1
C21 C 0.2512(7) 0.66389(17) 0.4943(4) 0.0648(19) Uani 1 1 d . . .
H21A H 0.3057 0.6734 0.5585 0.097 Uiso 0.666(7) 1 calc PR A 1
H21B H 0.2633 0.6370 0.4923 0.097 Uiso 0.666(7) 1 calc PR A 1
H21C H 0.1298 0.6704 0.4924 0.097 Uiso 0.666(7) 1 calc PR A 1
H21D H 0.3416 0.6490 0.5278 0.097 Uiso 0.334(7) 1 calc PR A 2
H21E H 0.1396 0.6549 0.5154 0.097 Uiso 0.334(7) 1 calc PR A 2
H21F H 0.2650 0.6897 0.5155 0.097 Uiso 0.334(7) 1 calc PR A 2
C22 C 0.3416(8) 0.74815(15) 0.2604(5) 0.0216(14) Uani 0.676(7) 1 d PU A 1
H22A H 0.2448 0.7591 0.2974 0.026 Uiso 0.676(7) 1 calc PR A 1
H22B H 0.4381 0.7456 0.3116 0.026 Uiso 0.676(7) 1 calc PR A 1
C23 C 0.3942(8) 0.77492(16) 0.1758(5) 0.0247(14) Uani 0.676(7) 1 d PU A 1
H23A H 0.4706 0.7622 0.1274 0.030 Uiso 0.676(7) 1 calc PR A 1
H23B H 0.2915 0.7832 0.1354 0.030 Uiso 0.676(7) 1 calc PR A 1
C24 C 0.4816(6) 0.80678(11) 0.2204(4) 0.0365(11) Uani 1 1 d . . .
H24A H 0.4807 0.8053 0.2966 0.055 Uiso 0.676(7) 1 calc PR A 1
H24B H 0.4232 0.8294 0.1970 0.055 Uiso 0.676(7) 1 calc PR A 1
H24C H 0.5999 0.8072 0.1976 0.055 Uiso 0.676(7) 1 calc PR A 1
H24D H 0.5248 0.8177 0.2859 0.055 Uiso 0.324(7) 1 calc PR A 2
H24E H 0.4190 0.8255 0.1796 0.055 Uiso 0.324(7) 1 calc PR A 2
H24F H 0.5776 0.7977 0.1805 0.055 Uiso 0.324(7) 1 calc PR A 2
C25 C 0.1520(8) 0.71266(17) 0.1367(5) 0.0213(14) Uani 0.666(7) 1 d PU A 1
H25A H 0.1202 0.6875 0.1131 0.026 Uiso 0.666(7) 1 calc PR A 1
H25B H 0.2049 0.7252 0.0772 0.026 Uiso 0.666(7) 1 calc PR A 1
C26 C -0.0121(8) 0.73311(17) 0.1592(5) 0.0263(15) Uani 0.666(7) 1 d PU A 1
H26A H -0.0665 0.7216 0.2197 0.032 Uiso 0.666(7) 1 calc PR A 1
H26B H 0.0151 0.7590 0.1776 0.032 Uiso 0.666(7) 1 calc PR A 1
C27 C -0.1316(6) 0.73255(14) 0.0700(4) 0.0494(14) Uani 1 1 d . . .
H27A H -0.2487 0.7316 0.0945 0.074 Uiso 0.666(7) 1 calc PR A 1
H27B H -0.1098 0.7107 0.0271 0.074 Uiso 0.666(7) 1 calc PR A 1
H27C H -0.1166 0.7549 0.0282 0.074 Uiso 0.666(7) 1 calc PR A 1
H27D H -0.1930 0.7343 0.1352 0.074 Uiso 0.334(7) 1 calc PR A 2
H27E H -0.1752 0.7115 0.0293 0.074 Uiso 0.334(7) 1 calc PR A 2
H27F H -0.1487 0.7553 0.0296 0.074 Uiso 0.334(7) 1 calc PR A 2
C25A C 0.1086(17) 0.7138(3) 0.1980(11) 0.023(2) Uani 0.334(7) 1 d PU A 2
H25C H 0.0641 0.7311 0.2503 0.027 Uiso 0.334(7) 1 calc PR A 2
H25D H 0.0518 0.6897 0.2091 0.027 Uiso 0.334(7) 1 calc PR A 2
C26A C 0.0508(17) 0.7274(3) 0.0936(10) 0.025(2) Uani 0.334(7) 1 d PU A 2
H26C H 0.1077 0.7514 0.0822 0.030 Uiso 0.334(7) 1 calc PR A 2
H26D H 0.0948 0.7100 0.0412 0.030 Uiso 0.334(7) 1 calc PR A 2
C19A C 0.3276(17) 0.6977(3) 0.3324(9) 0.021(2) Uani 0.334(7) 1 d PU A 2
H19C H 0.2800 0.7168 0.3784 0.025 Uiso 0.334(7) 1 calc PR A 2
H19D H 0.4533 0.6981 0.3434 0.025 Uiso 0.334(7) 1 calc PR A 2
C20A C 0.2638(17) 0.6607(4) 0.3677(10) 0.026(2) Uani 0.334(7) 1 d PU A 2
H20C H 0.3442 0.6409 0.3488 0.031 Uiso 0.334(7) 1 calc PR A 2
H20D H 0.1504 0.6553 0.3351 0.031 Uiso 0.334(7) 1 calc PR A 2
C16A C 0.3483(16) 0.6747(3) 0.1475(9) 0.018(2) Uani 0.326(7) 1 d PU A 2
H16C H 0.2740 0.6532 0.1607 0.022 Uiso 0.326(7) 1 calc PR A 2
H16D H 0.3276 0.6821 0.0740 0.022 Uiso 0.326(7) 1 calc PR A 2
C17A C 0.5316(17) 0.6623(3) 0.1601(9) 0.022(2) Uani 0.326(7) 1 d PU A 2
H17C H 0.6072 0.6830 0.1416 0.026 Uiso 0.326(7) 1 calc PR A 2
H17D H 0.5557 0.6561 0.2343 0.026 Uiso 0.326(7) 1 calc PR A 2
C23A C 0.3625(17) 0.7748(3) 0.2439(11) 0.022(2) Uani 0.324(7) 1 d PU A 2
H23C H 0.3672 0.7701 0.3199 0.026 Uiso 0.324(7) 1 calc PR A 2
H23D H 0.2440 0.7822 0.2242 0.026 Uiso 0.324(7) 1 calc PR A 2
C22A C 0.4041(15) 0.7396(3) 0.1881(9) 0.018(2) Uani 0.324(7) 1 d PU A 2
H22C H 0.5246 0.7328 0.2036 0.021 Uiso 0.324(7) 1 calc PR A 2
H22D H 0.3898 0.7433 0.1119 0.021 Uiso 0.324(7) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.946(4) . ?
Br2 C1 1.938(4) . ?
Br3 C1 1.932(4) . ?
Br4 C1 1.948(4) . ?
S1 C2 1.653(4) . ?
N1 C2 1.167(5) . ?
S2 C3 1.647(4) . ?
N2 C3 1.150(5) . ?
N3 C4 1.515(4) . ?
N3 C7 1.516(5) . ?
N3 C10 1.517(5) . ?
N3 C13 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N4 C16 1.456(6) . ?
N4 C19 1.534(6) . ?
N4 C22 1.563(6) . ?
N4 C25 1.511(7) . ?
N4 C25A 1.442(13) . ?
N4 C19A 1.494(12) . ?
N4 C16A 1.639(11) . ?
N4 C22A 1.514(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.564(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 C17A 1.339(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.472(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 C20A 1.635(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.450(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 C23A 1.522(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.456(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C26A 1.463(13) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.485(18) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.504(18) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.508(18) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C22A 1.504(16) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?

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
Br1 C1 Br4 107.95(18) . . ?
Br2 C1 Br1 109.42(19) . . ?
Br2 C1 Br4 110.41(19) . . ?
Br3 C1 Br1 108.70(19) . . ?
Br3 C1 Br2 110.38(19) . . ?
Br3 C1 Br4 109.92(19) . . ?
N1 C2 S1 178.6(4) . . ?
N2 C3 S2 179.2(4) . . ?
C4 N3 C7 105.2(3) . . ?
C4 N3 C10 111.2(3) . . ?
C7 N3 C10 111.5(3) . . ?
C13 N3 C4 111.6(3) . . ?
C13 N3 C7 111.9(3) . . ?
C13 N3 C10 105.6(3) . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
N3 C4 C5 116.4(3) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 C4 108.0(3) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 108.2 . . ?
N3 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N3 116.3(3) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.8(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 108.2 . . ?
N3 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 N3 116.5(3) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 109.0(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
N3 C13 C14 115.7(3) . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N4 C19 114.0(4) . . ?
C16 N4 C22 108.4(4) . . ?
C16 N4 C25 111.9(4) . . ?
C16 N4 C19A 91.9(6) . . ?
C16 N4 C16A 37.7(5) . . ?
C16 N4 C22A 75.6(5) . . ?
C19 N4 C22 105.4(4) . . ?
C19 N4 C16A 105.2(5) . . ?
C22 N4 C16A 142.3(6) . . ?
C25 N4 C19 108.1(4) . . ?
C25 N4 C22 108.6(4) . . ?
C25 N4 C16A 81.8(5) . . ?
C25 N4 C22A 97.9(6) . . ?
C25A N4 C16 142.0(6) . . ?
C25A N4 C19 78.5(6) . . ?
C25A N4 C22 101.7(6) . . ?
C25A N4 C25 34.0(5) . . ?
C25A N4 C19A 114.2(8) . . ?
C25A N4 C16A 105.5(7) . . ?
C25A N4 C22A 115.8(7) . . ?
C19A N4 C19 38.5(5) . . ?
C19A N4 C22 84.2(5) . . ?
C19A N4 C25 146.4(6) . . ?
C19A N4 C16A 107.3(7) . . ?
C19A N4 C22A 111.2(7) . . ?
C22A N4 C19 144.7(5) . . ?
C22A N4 C22 42.1(5) . . ?
C22A N4 C16A 101.6(6) . . ?
N4 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
N4 C16 C17 114.3(5) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.0(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18D 102.6 . . ?
C17 C18 H18E 143.8 . . ?
C17 C18 H18F 73.9 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18A C18 H18D 37.4 . . ?
H18A C18 H18E 87.4 . . ?
H18A C18 H18F 146.8 . . ?
H18B C18 H18C 109.5 . . ?
H18B C18 H18D 141.5 . . ?
H18B C18 H18E 34.6 . . ?
H18B C18 H18F 99.7 . . ?
H18C C18 H18D 78.1 . . ?
H18C C18 H18E 93.5 . . ?
H18C C18 H18F 43.4 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17A C18 C17 41.7(6) . . ?
C17A C18 H18A 90.2 . . ?
C17A C18 H18B 82.7 . . ?
C17A C18 H18C 150.6 . . ?
C17A C18 H18D 109.5 . . ?
C17A C18 H18E 109.5 . . ?
C17A C18 H18F 109.5 . . ?
N4 C19 H19A 108.7 . . ?
N4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 N4 114.2(5) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.8(6) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21D 103.9 . . ?
C20 C21 H21E 140.3 . . ?
C20 C21 H21F 77.8 . . ?
C20 C21 C20A 36.9(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21A C21 H21D 62.3 . . ?
H21A C21 H21E 104.7 . . ?
H21A C21 H21F 52.2 . . ?
H21B C21 H21C 109.5 . . ?
H21B C21 H21D 52.6 . . ?
H21B C21 H21E 76.3 . . ?
H21B C21 H21F 161.4 . . ?
H21C C21 H21D 146.2 . . ?
H21C C21 H21E 38.1 . . ?
H21C C21 H21F 82.8 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20A C21 H21A 145.4 . . ?
C20A C21 H21B 84.0 . . ?
C20A C21 H21C 94.6 . . ?
C20A C21 H21D 109.5 . . ?
C20A C21 H21E 109.5 . . ?
C20A C21 H21F 109.5 . . ?
N4 C22 H22A 108.4 . . ?
N4 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N4 115.7(5) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.1(5) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24D 143.6 . . ?
C23 C24 H24E 96.8 . . ?
C23 C24 H24F 83.5 . . ?
C23 C24 C23A 35.8(5) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24A C24 H24D 34.7 . . ?
H24A C24 H24E 123.5 . . ?
H24A C24 H24F 122.2 . . ?
H24B C24 H24C 109.5 . . ?
H24B C24 H24D 94.2 . . ?
H24B C24 H24E 15.5 . . ?
H24B C24 H24F 118.6 . . ?
H24C C24 H24D 86.8 . . ?
H24C C24 H24E 107.0 . . ?
H24C C24 H24F 26.0 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23A C24 H24A 74.8 . . ?
C23A C24 H24B 114.3 . . ?
C23A C24 H24C 131.4 . . ?
C23A C24 H24D 109.5 . . ?
C23A C24 H24E 109.5 . . ?
C23A C24 H24F 109.5 . . ?
N4 C25 H25A 107.5 . . ?
N4 C25 H25B 107.5 . . ?
N4 C25 C26 119.4(5) . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 H25A 107.5 . . ?
C26 C25 H25B 107.5 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.8(5) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27D 69.4 . . ?
C26 C27 H27E 129.4 . . ?
C26 C27 H27F 118.5 . . ?
C26 C27 C26A 40.5(5) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27A C27 H27D 40.4 . . ?
H27A C27 H27E 80.2 . . ?
H27A C27 H27F 94.8 . . ?
H27B C27 H27C 109.5 . . ?
H27B C27 H27D 129.0 . . ?
H27B C27 H27E 30.4 . . ?
H27B C27 H27F 113.9 . . ?
H27C C27 H27D 118.9 . . ?
H27C C27 H27E 113.4 . . ?
H27C C27 H27F 14.8 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C26A C27 H27A 147.9 . . ?
C26A C27 H27B 80.1 . . ?
C26A C27 H27C 94.9 . . ?
C26A C27 H27D 109.5 . . ?
C26A C27 H27E 109.5 . . ?
C26A C27 H27F 109.5 . . ?
N4 C25A H25C 107.3 . . ?
N4 C25A H25D 107.3 . . ?
N4 C25A C26A 120.2(12) . . ?
H25C C25A H25D 106.9 . . ?
C26A C25A H25C 107.3 . . ?
C26A C25A H25D 107.3 . . ?
C27 C26A C25A 119.8(11) . . ?
C27 C26A H26C 107.4 . . ?
C27 C26A H26D 107.4 . . ?
C25A C26A H26C 107.4 . . ?
C25A C26A H26D 107.4 . . ?
H26C C26A H26D 106.9 . . ?
N4 C19A H19C 107.9 . . ?
N4 C19A H19D 107.9 . . ?
N4 C19A C20A 117.5(10) . . ?
H19C C19A H19D 107.2 . . ?
C20A C19A H19C 107.9 . . ?
C20A C19A H19D 107.9 . . ?
C21 C20A H20C 110.6 . . ?
C21 C20A H20D 110.6 . . ?
C19A C20A C21 105.5(9) . . ?
C19A C20A H20C 110.6 . . ?
C19A C20A H20D 110.6 . . ?
H20C C20A H20D 108.8 . . ?
N4 C16A H16C 108.1 . . ?
N4 C16A H16D 108.1 . . ?
H16C C16A H16D 107.3 . . ?
C17A C16A N4 116.8(9) . . ?
C17A C16A H16C 108.1 . . ?
C17A C16A H16D 108.1 . . ?
C18 C17A C16A 113.3(10) . . ?
C18 C17A H17C 108.9 . . ?
C18 C17A H17D 108.9 . . ?
C16A C17A H17C 108.9 . . ?
C16A C17A H17D 108.9 . . ?
H17C C17A H17D 107.7 . . ?
C24 C23A H23C 108.7 . . ?
C24 C23A H23D 108.7 . . ?
H23C C23A H23D 107.6 . . ?
C22A C23A C24 114.0(10) . . ?
C22A C23A H23C 108.7 . . ?
C22A C23A H23D 108.7 . . ?
N4 C22A H22C 109.6 . . ?
N4 C22A H22D 109.6 . . ?
C23A C22A N4 110.4(9) . . ?
C23A C22A H22C 109.6 . . ?
C23A C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C4 C5 C6 -177.9(3) . . . . ?
N3 C7 C8 C9 176.6(3) . . . . ?
N3 C10 C11 C12 179.5(3) . . . . ?
N3 C13 C14 C15 178.1(3) . . . . ?
C4 N3 C7 C8 177.6(3) . . . . ?
C4 N3 C10 C11 54.3(4) . . . . ?
C4 N3 C13 C14 -57.8(4) . . . . ?
C7 N3 C4 C5 178.2(3) . . . . ?
C7 N3 C10 C11 -62.8(4) . . . . ?
C7 N3 C13 C14 59.8(4) . . . . ?
C10 N3 C4 C5 57.4(4) . . . . ?
C10 N3 C7 C8 -61.8(4) . . . . ?
C10 N3 C13 C14 -178.7(3) . . . . ?
C13 N3 C4 C5 -60.2(4) . . . . ?
C13 N3 C7 C8 56.3(4) . . . . ?
C13 N3 C10 C11 175.5(3) . . . . ?
N4 C16 C17 C18 171.8(4) . . . . ?
N4 C19 C20 C21 177.6(5) . . . . ?
N4 C22 C23 C24 -165.4(4) . . . . ?
N4 C25 C26 C27 -177.1(5) . . . . ?
N4 C25A C26A C27 -179.8(8) . . . . ?
N4 C19A C20A C21 -156.3(8) . . . . ?
N4 C16A C17A C18 176.2(8) . . . . ?
C16 N4 C19 C20 47.9(6) . . . . ?
C16 N4 C22 C23 68.8(6) . . . . ?
C16 N4 C25 C26 -177.4(5) . . . . ?
C16 N4 C25A C26A -55.3(15) . . . . ?
C16 N4 C19A C20A -86.5(10) . . . . ?
C16 N4 C16A C17A 14.3(7) . . . . ?
C16 N4 C22A C23A -155.7(10) . . . . ?
C16 C17 C18 C17A 16.6(9) . . . . ?
C17 C18 C17A C16A -27.5(7) . . . . ?
C19 N4 C16 C17 57.9(6) . . . . ?
C19 N4 C22 C23 -168.7(5) . . . . ?
C19 N4 C25 C26 56.2(6) . . . . ?
C19 N4 C25A C26A -169.8(11) . . . . ?
C19 N4 C19A C20A 41.3(9) . . . . ?
C19 N4 C16A C17A -95.5(10) . . . . ?
C19 N4 C22A C23A -44.2(15) . . . . ?
C19 C20 C21 C20A 50.7(9) . . . . ?
C20 C21 C20A C19A -21.4(7) . . . . ?
C22 N4 C16 C17 175.0(5) . . . . ?
C22 N4 C19 C20 -70.9(6) . . . . ?
C22 N4 C25 C26 -57.8(6) . . . . ?
C22 N4 C25A C26A 86.6(11) . . . . ?
C22 N4 C19A C20A 165.2(11) . . . . ?
C22 N4 C16A C17A 48.0(14) . . . . ?
C22 N4 C22A C23A -15.4(7) . . . . ?
C22 C23 C24 C23A -19.5(9) . . . . ?
C23 C24 C23A C22A 37.1(8) . . . . ?
C24 C23A C22A N4 175.8(8) . . . . ?
C25 N4 C16 C17 -65.3(6) . . . . ?
C25 N4 C19 C20 173.1(5) . . . . ?
C25 N4 C22 C23 -53.0(6) . . . . ?
C25 N4 C25A C26A -19.3(8) . . . . ?
C25 N4 C19A C20A 50.0(16) . . . . ?
C25 N4 C16A C17A 157.9(10) . . . . ?
C25 N4 C22A C23A 93.6(9) . . . . ?
C25 C26 C27 C26A -19.8(8) . . . . ?
C26 C27 C26A C25A 28.1(8) . . . . ?
C25A N4 C16 C17 -44.5(11) . . . . ?
C25A N4 C19 C20 -170.0(7) . . . . ?
C25A N4 C22 C23 -87.6(7) . . . . ?
C25A N4 C25 C26 25.6(9) . . . . ?
C25A N4 C19A C20A 65.0(12) . . . . ?
C25A N4 C16A C17A -177.4(10) . . . . ?
C25A N4 C22A C23A 63.1(12) . . . . ?
C19A N4 C16 C17 90.5(7) . . . . ?
C19A N4 C19 C20 -11.9(8) . . . . ?
C19A N4 C22 C23 158.9(7) . . . . ?
C19A N4 C25 C26 50.5(12) . . . . ?
C19A N4 C25A C26A 175.5(10) . . . . ?
C19A N4 C16A C17A -55.4(12) . . . . ?
C19A N4 C22A C23A -69.3(11) . . . . ?
C16A N4 C16 C17 -25.9(8) . . . . ?
C16A N4 C19 C20 86.9(7) . . . . ?
C16A N4 C22 C23 47.9(10) . . . . ?
C16A N4 C25 C26 159.6(7) . . . . ?
C16A N4 C25A C26A -67.0(12) . . . . ?
C16A N4 C19A C20A -51.5(12) . . . . ?
C16A N4 C22A C23A 176.8(9) . . . . ?
C22A N4 C16 C17 -158.2(7) . . . . ?
C22A N4 C19 C20 -51.3(11) . . . . ?
C22A N4 C22 C23 28.1(8) . . . . ?
C22A N4 C25 C26 -99.8(7) . . . . ?
C22A N4 C25A C26A 44.5(13) . . . . ?
C22A N4 C19A C20A -161.8(10) . . . . ?
C22A N4 C16A C17A 61.4(11) . . . . ?

# start Validation Reply Form
_vrf_RINTA01_n1779               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Owing to the crystal quality and higher absorption coefficient the internal
 consistency was high, but we are confident in the crystal structure.
;
_vrf_PLAT431_n1779               
;
PROBLEM: Short Inter HL..A  Contact Br1    ..  S1      ..       3.22 Ang.  
RESPONSE: This is the object of our study and we are confident in the structure of the compound.
;
_vrf_PLAT919_n1779               
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: The (0 2 0) reflection was behind the beamstop.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 988301'
#######################################################################
#
#                 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_n1777
_audit_creation_date             2014-02-18
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C Br3 N O2, C12 H28 N, C N O'
_chemical_formula_sum            'C14 H28 Br3 N3 O3'
_chemical_formula_weight         526.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3003(4)
_cell_length_b                   18.9573(10)
_cell_length_c                   12.9480(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.635(2)
_cell_angle_gamma                90
_cell_volume                     2014.29(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    6.024
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1263 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.6116. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.144
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            100523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5421
_reflns_number_total             6198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+1.5317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.83371(2) 0.66832(2) 0.71499(2) 0.01599(4) Uani 1 1 d . . . . .
Br2 Br 0.59913(2) 0.71298(2) 0.51037(2) 0.01637(4) Uani 1 1 d . . . . .
Br3 Br 0.44849(2) 0.66477(2) 0.71101(2) 0.02042(4) Uani 1 1 d . . . . .
O1 O 0.6480(2) 0.56190(8) 0.50781(11) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.60851(17) 0.53069(7) 0.66159(10) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.62471(17) 0.57429(7) 0.59572(11) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.62350(19) 0.65306(8) 0.63101(12) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.34902(15) 0.38223(7) 0.86358(9) 0.0118(2) Uani 1 1 d . . . . .
C2 C 0.33246(18) 0.30434(8) 0.88702(12) 0.0137(3) Uani 1 1 d . . . . .
H2A H 0.2202 0.2954 0.9009 0.016 Uiso 1 1 calc R . . . .
H2B H 0.3479 0.2770 0.8241 0.016 Uiso 1 1 calc R . . . .
C3 C 0.4513(2) 0.27727(8) 0.97887(13) 0.0183(3) Uani 1 1 d . . . . .
H3A H 0.4434 0.3064 1.0414 0.022 Uiso 1 1 calc R . . . .
H3B H 0.5640 0.2809 0.9630 0.022 Uiso 1 1 calc R . . . .
C4 C 0.4124(2) 0.20072(9) 1.00066(14) 0.0241(4) Uani 1 1 d . . . . .
H4A H 0.4194 0.1722 0.9384 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.3020 0.1976 1.0185 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.4908 0.1831 1.0591 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.51898(17) 0.39943(8) 0.84193(11) 0.0134(3) Uani 1 1 d . . . . .
H5A H 0.5979 0.3862 0.9040 0.016 Uiso 1 1 calc R . . . .
H5B H 0.5269 0.4511 0.8328 0.016 Uiso 1 1 calc R . . . .
C6 C 0.56909(19) 0.36351(8) 0.74709(12) 0.0165(3) Uani 1 1 d . . . . .
H6A H 0.5161 0.3870 0.6825 0.020 Uiso 1 1 calc R . . . .
H6B H 0.5342 0.3135 0.7447 0.020 Uiso 1 1 calc R . . . .
C7 C 0.7537(2) 0.36786(10) 0.75402(14) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.7871 0.3456 0.6923 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.8053 0.3433 0.8170 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.7875 0.4174 0.7572 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.32329(18) 0.42624(8) 0.95744(11) 0.0132(3) Uani 1 1 d . . . . .
H8A H 0.3212 0.4766 0.9369 0.016 Uiso 1 1 calc R . . . .
H8B H 0.4184 0.4195 1.0126 0.016 Uiso 1 1 calc R . . . .
C9 C 0.17013(18) 0.41063(8) 1.00399(12) 0.0157(3) Uani 1 1 d . . . . .
H9A H 0.1761 0.3626 1.0343 0.019 Uiso 1 1 calc R . . . .
H9B H 0.0735 0.4131 0.9490 0.019 Uiso 1 1 calc R . . . .
C10 C 0.1556(2) 0.46490(8) 1.08853(12) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.1586 0.5124 1.0591 0.026 Uiso 1 1 calc GR . . . .
H10B H 0.2466 0.4592 1.1456 0.026 Uiso 1 1 calc GR . . . .
H10C H 0.0524 0.4581 1.1153 0.026 Uiso 1 1 calc GR . . . .
C11 C 0.22310(18) 0.39876(8) 0.76921(12) 0.0148(3) Uani 1 1 d . . . . .
H11A H 0.2405 0.3664 0.7119 0.018 Uiso 1 1 calc R . . . .
H11B H 0.1137 0.3887 0.7873 0.018 Uiso 1 1 calc R . . . .
C12 C 0.2243(2) 0.47385(8) 0.72916(13) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.3285 0.4832 0.7031 0.023 Uiso 1 1 calc R . . . .
H12B H 0.2155 0.5072 0.7869 0.023 Uiso 1 1 calc R . . . .
C13 C 0.0830(2) 0.48547(10) 0.64146(14) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.0904 0.4517 0.5851 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.0877 0.5336 0.6145 0.037 Uiso 1 1 calc GR . . . .
H13C H -0.0202 0.4786 0.6683 0.037 Uiso 1 1 calc GR . . . .
O3 O 0.25329(16) 0.60077(6) 0.92798(10) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.13838(19) 0.69691(8) 0.82497(12) 0.0250(3) Uani 1 1 d . . . . .
C14 C 0.19223(18) 0.65061(8) 0.87363(12) 0.0140(3) Uani 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 C1 1.9341(16) . ?
Br2 C1 1.9174(15) . ?
Br3 C1 1.9194(16) . ?
O1 N1 1.2058(19) . ?
O2 N1 1.2096(18) . ?
N1 C1 1.562(2) . ?
N2 C2 1.5177(19) . ?
N2 C5 1.5145(18) . ?
N2 C8 1.5155(18) . ?
N2 C11 1.5167(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3 C14 1.240(2) . ?
N3 C14 1.133(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
O1 N1 O2 125.66(15) . . ?
O1 N1 C1 118.12(13) . . ?
O2 N1 C1 116.14(13) . . ?
Br2 C1 Br1 110.20(7) . . ?
Br2 C1 Br3 112.04(8) . . ?
Br3 C1 Br1 111.79(8) . . ?
N1 C1 Br1 105.23(10) . . ?
N1 C1 Br2 109.42(10) . . ?
N1 C1 Br3 107.88(10) . . ?
C5 N2 C2 111.18(11) . . ?
C5 N2 C8 106.09(11) . . ?
C5 N2 C11 110.78(11) . . ?
C8 N2 C2 110.33(11) . . ?
C8 N2 C11 111.67(11) . . ?
C11 N2 C2 106.85(11) . . ?
N2 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 N2 114.73(12) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.71(14) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.4 . . ?
N2 C5 H5B 108.4 . . ?
N2 C5 C6 115.45(12) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 108.89(13) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
N2 C8 C9 116.04(12) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C8 C9 C10 108.42(13) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N2 115.50(12) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.32(13) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 O3 178.80(18) . . ?

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
O1 N1 C1 Br1 -102.02(15) . . . . ?
O1 N1 C1 Br2 16.37(19) . . . . ?
O1 N1 C1 Br3 138.50(14) . . . . ?
O2 N1 C1 Br1 75.05(15) . . . . ?
O2 N1 C1 Br2 -166.57(12) . . . . ?
O2 N1 C1 Br3 -44.43(16) . . . . ?
N2 C2 C3 C4 174.79(13) . . . . ?
N2 C5 C6 C7 -163.25(13) . . . . ?
N2 C8 C9 C10 -173.69(12) . . . . ?
N2 C11 C12 C13 -174.65(13) . . . . ?
C2 N2 C5 C6 62.70(16) . . . . ?
C2 N2 C8 C9 -51.14(16) . . . . ?
C2 N2 C11 C12 -177.19(13) . . . . ?
C5 N2 C2 C3 58.10(16) . . . . ?
C5 N2 C8 C9 -171.67(12) . . . . ?
C5 N2 C11 C12 -55.94(17) . . . . ?
C8 N2 C2 C3 -59.32(16) . . . . ?
C8 N2 C5 C6 -177.33(12) . . . . ?
C8 N2 C11 C12 62.08(17) . . . . ?
C11 N2 C2 C3 179.10(13) . . . . ?
C11 N2 C5 C6 -55.96(16) . . . . ?
C11 N2 C8 C9 67.54(16) . . . . ?

_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 988302'
#######################################################################
#
#                 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
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_n2516
_audit_creation_date             2013-03-01
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C2 H2 Br3 N O, 2(C N S), 2(C12 H28 N)'
_chemical_formula_sum            'C28 H58 Br3 N5 O S2'
_chemical_formula_weight         784.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0945(3)
_cell_length_b                   11.5019(4)
_cell_length_c                   31.8838(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.4293(13)
_cell_angle_gamma                90
_cell_volume                     3661.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.61
_cell_measurement_theta_min      2.80
_exptl_absorpt_coefficient_mu    5.359
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0679 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.024
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19742
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.916
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5822
_reflns_number_total             6113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Beta test 
;
_computing_structure_solution    'SHELXT, G.M. Sheldrick, Beta test '
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0409P)²+3.9102P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          
'Rigid bond restraints (esd 0.01) were imposed on the displacement parameters as well as restraints on similar amplitudes (esd 0.05) separated by less than 1.7 Ang. on the disordered butylammonium cation. Similar bond restraints were refined for the Hydrogen Nitrogen distances.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H23C,H23D} of C23A, {H24C,H24D} of C24A, {H17A,H17B} of C17, {H18A,H18B}
  of C18, {H17C,H17D} of C17A, {H18C,H18D} of C18A, {H20A,H20B} of C20, {H21A,
  H21B} of C21, {H20C,H20D} of C20A, {H21C,H21D} of C21A, {H26A,H26B} of C26,
  {H27A,H27B} of C27, {H26C,H26D} of C26A, {H27C,H27D} of C27A, {H12A,H12B} of
  C12, {H11A,H11B} of C11, {H9A,H9B} of C9, {H8A,H8B} of C8, {H6A,H6B} of C6,
  {H5A,H5B} of C5, {H1A,H1B} of N1, {H15A,H15B} of C15, {H14A,H14B} of C14,
  {H23A,H23B} of C23, {H24A,H24B} of C24
 At 1.5 times of:
  {H16A,H16B,H16C} of C16, {H19A,H19B,H19C,H19D,H19E,H19F} of C19, {H22A,H22B,
  H22C,H22D,H22E,H22F} of C22, {H25A,H25B,H25C,H25D,H25E,H25F} of C25, {H28A,
  H28B,H28C,H28D,H28E,H28F} of C28, {H13A,H13B,H13C} of C13, {H10A,H10B,H10C}
  of C10, {H7A,H7B,H7C} of C7
2. Restrained distances
 N1-H1A - N1-H1B
 with sigma of 0.02
3. Rigid bond restraints
 C27A, C27, C26A, C26, C20A, C20, C21A, C21, C17A, C17, C18A, C18, C23A, C23,
 C24A, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C27A - C27 - C26A - C26 - C20A - C20 - C21A - C21 - C17A - C17 - C18A - C18 - C23A - C23 - C24A - C24: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=1-Sof(H17A)=1-
 Sof(H17A)=1-Sof(H17A)=1-Sof(H17A)=1-Sof(H17A)=1-Sof(H17A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=1-Sof(H17A)=1-Sof(H17A)=1-Sof(H17A)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=1-Sof(H20A)=1-
 Sof(H20A)=1-Sof(H20A)=1-Sof(H20A)=1-Sof(H20A)=1-Sof(H20A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=1-Sof(H20A)=1-Sof(H20A)=1-Sof(H20A)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=1-Sof(H23A)=1-
 Sof(H23A)=1-Sof(H23A)=1-Sof(H23A)=1-Sof(H23A)=1-Sof(H23A)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=1-Sof(H23A)=1-Sof(H23A)=1-Sof(H23A)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=1-Sof(H26A)=1-Sof(H26A)=1-Sof(H26A)=1-Sof(H26A)=1-Sof(H26A)=1-
 Sof(H26A)=1-Sof(H26A)=1-Sof(H26A)=1-Sof(H26A)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,
 H12B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
 C17A(H17C,H17D), C18A(H18C,H18D), C20(H20A,H20B), C21(H21A,H21B), C20A(H20C,
 H20D), C21A(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B), C23A(H23C,H23D),
 C24A(H24C,H24D), C26(H26A,H26B), C27(H27A,H27B), C26A(H26C,H26D), C27A(H27C,
 H27D)
6.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C19(H19D,H19E,H19F), C22(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C25(H25A,H25B,H25C), C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C28(H28D,
 H28E,H28F)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.42927(2) 0.93540(2) 0.41929(2) 0.02887(9) Uani 1 1 d . . . . .
Br2 Br 0.20231(2) 1.11109(2) 0.37429(2) 0.02450(8) Uani 1 1 d . . . . .
Br3 Br 0.29601(3) 1.11829(2) 0.47348(2) 0.02666(8) Uani 1 1 d . . . . .
O1 O 0.12364(16) 0.86131(14) 0.39458(5) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.1130(2) 0.90431(19) 0.46247(8) 0.0284(5) Uani 1 1 d D . . . .
H1A H 0.061(3) 0.854(2) 0.4645(10) 0.034 Uiso 1 1 d D U . . .
H1B H 0.140(3) 0.950(2) 0.4804(9) 0.034 Uiso 1 1 d D U . . .
C1 C 0.2621(2) 1.0169(2) 0.42404(7) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.1527(2) 0.91792(18) 0.42742(7) 0.0191(5) Uani 1 1 d . . . . .
S1 S 0.34633(6) 0.29840(5) 0.55636(2) 0.02705(14) Uani 1 1 d . . . . .
N2 N 0.0656(2) 0.2920(2) 0.54018(8) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.1812(3) 0.2955(2) 0.54701(7) 0.0250(5) Uani 1 1 d . . . . .
S2 S -0.09206(7) 0.71475(6) 0.70238(2) 0.03527(16) Uani 1 1 d . . . . .
N3 N 0.1812(3) 0.7357(2) 0.69476(8) 0.0417(6) Uani 1 1 d . . . . .
C4 C 0.0676(3) 0.7270(2) 0.69745(7) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.72486(18) 0.48048(15) 0.59413(5) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.6644(2) 0.59045(19) 0.61030(7) 0.0193(4) Uani 1 1 d . . . . .
H5A H 0.7252 0.6189 0.6354 0.023 Uiso 1 1 calc R U . . .
H5B H 0.6608 0.6509 0.5881 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5249(2) 0.5772(2) 0.62248(7) 0.0215(5) Uani 1 1 d . . . . .
H6A H 0.5284 0.5257 0.6475 0.026 Uiso 1 1 calc R U . . .
H6B H 0.4640 0.5419 0.5987 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4730(2) 0.6972(2) 0.63278(8) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.4676 0.7471 0.6077 0.043 Uiso 1 1 calc R U . . .
H7B H 0.5343 0.7320 0.6561 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3839 0.6894 0.6412 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8750(2) 0.49821(19) 0.59559(7) 0.0192(4) Uani 1 1 d . . . . .
H8A H 0.9132 0.5235 0.6245 0.023 Uiso 1 1 calc R U . . .
H8B H 0.9161 0.4224 0.5903 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9147(2) 0.5861(2) 0.56412(8) 0.0261(5) Uani 1 1 d . . . . .
H9A H 0.8695 0.6611 0.5675 0.031 Uiso 1 1 calc R U . . .
H9B H 0.8860 0.5580 0.5348 0.031 Uiso 1 1 calc R U . . .
C10 C 1.0658(3) 0.6034(2) 0.57152(9) 0.0322(6) Uani 1 1 d . . . . .
H10A H 1.0910 0.6587 0.5507 0.048 Uiso 1 1 calc R U . . .
H10B H 1.1103 0.5288 0.5685 0.048 Uiso 1 1 calc R U . . .
H10C H 1.0935 0.6337 0.6002 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7016(2) 0.37622(18) 0.62117(7) 0.0178(4) Uani 1 1 d . . . . .
H11A H 0.7418 0.3072 0.6094 0.021 Uiso 1 1 calc R U . . .
H11B H 0.6039 0.3625 0.6185 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7572(2) 0.38519(19) 0.66816(7) 0.0211(5) Uani 1 1 d . . . . .
H12A H 0.8563 0.3817 0.6722 0.025 Uiso 1 1 calc R U . . .
H12B H 0.7299 0.4597 0.6798 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7012(3) 0.2834(2) 0.69061(8) 0.0314(6) Uani 1 1 d . . . . .
H13A H 0.7269 0.2102 0.6783 0.047 Uiso 1 1 calc R U . . .
H13B H 0.6033 0.2891 0.6871 0.047 Uiso 1 1 calc R U . . .
H13C H 0.7373 0.2855 0.7209 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6572(2) 0.45790(19) 0.54907(6) 0.0174(4) Uani 1 1 d . . . . .
H14A H 0.5598 0.4489 0.5494 0.021 Uiso 1 1 calc R U . . .
H14B H 0.6700 0.5270 0.5316 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7075(2) 0.3517(2) 0.52799(7) 0.0218(5) Uani 1 1 d . . . . .
H15A H 0.6898 0.2808 0.5439 0.026 Uiso 1 1 calc R U . . .
H15B H 0.8053 0.3579 0.5280 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6357(2) 0.3437(2) 0.48253(7) 0.0247(5) Uani 1 1 d . . . . .
H16A H 0.6534 0.4143 0.4670 0.037 Uiso 1 1 calc R U . . .
H16B H 0.5391 0.3360 0.4827 0.037 Uiso 1 1 calc R U . . .
H16C H 0.6685 0.2758 0.4686 0.037 Uiso 1 1 calc R U . . .
N5 N 0.22706(19) 0.09298(16) 0.68061(6) 0.0182(4) Uani 1 1 d . . . . .
C17 C 0.2052(4) 0.2164(3) 0.66270(12) 0.0201(8) Uani 0.699(6) 1 d . U P A 1
H17A H 0.2519 0.2225 0.6376 0.024 Uiso 0.699(6) 1 calc R U P A 1
H17B H 0.1083 0.2263 0.6527 0.024 Uiso 0.699(6) 1 calc R U P A 1
C18 C 0.2510(4) 0.3168(3) 0.69216(11) 0.0247(9) Uani 0.699(6) 1 d . U P A 1
H18A H 0.2097 0.3104 0.7184 0.030 Uiso 0.699(6) 1 calc R U P A 1
H18B H 0.3495 0.3140 0.7001 0.030 Uiso 0.699(6) 1 calc R U P A 1
C17A C 0.2588(8) 0.2155(7) 0.6872(3) 0.0191(17) Uani 0.301(6) 1 d . U P A 2
H17C H 0.3452 0.2303 0.6770 0.023 Uiso 0.301(6) 1 calc R U P A 2
H17D H 0.2728 0.2302 0.7181 0.023 Uiso 0.301(6) 1 calc R U P A 2
C18A C 0.1589(8) 0.3039(7) 0.6666(3) 0.0249(19) Uani 0.301(6) 1 d . U P A 2
H18C H 0.0764 0.2988 0.6799 0.030 Uiso 0.301(6) 1 calc R U P A 2
H18D H 0.1349 0.2845 0.6362 0.030 Uiso 0.301(6) 1 calc R U P A 2
C19 C 0.2115(3) 0.4284(2) 0.67056(9) 0.0334(6) Uani 1 1 d . . . . .
H19A H 0.2527 0.4344 0.6447 0.050 Uiso 0.699(6) 1 calc R U P A 1
H19B H 0.2418 0.4932 0.6895 0.050 Uiso 0.699(6) 1 calc R U P A 1
H19C H 0.1138 0.4313 0.6632 0.050 Uiso 0.699(6) 1 calc R U P A 1
H19D H 0.2333 0.4490 0.7006 0.050 Uiso 0.301(6) 1 calc R U P A 2
H19E H 0.1428 0.4815 0.6567 0.050 Uiso 0.301(6) 1 calc R U P A 2
H19F H 0.2921 0.4346 0.6569 0.050 Uiso 0.301(6) 1 calc R U P A 2
C20 C 0.3797(3) 0.0787(3) 0.69453(10) 0.0207(9) Uani 0.695(6) 1 d . U P A 1
H20A H 0.4262 0.0970 0.6701 0.025 Uiso 0.695(6) 1 calc R U P A 1
H20B H 0.4092 0.1365 0.7170 0.025 Uiso 0.695(6) 1 calc R U P A 1
C21 C 0.4235(4) -0.0414(4) 0.71101(14) 0.0298(10) Uani 0.695(6) 1 d . U P A 1
H21A H 0.3872 -0.0560 0.7378 0.036 Uiso 0.695(6) 1 calc R U P A 1
H21B H 0.3852 -0.1005 0.6901 0.036 Uiso 0.695(6) 1 calc R U P A 1
C20A C 0.3242(8) 0.0120(7) 0.7057(2) 0.0198(18) Uani 0.305(6) 1 d . U P A 2
H20C H 0.2859 -0.0674 0.7034 0.024 Uiso 0.305(6) 1 calc R U P A 2
H20D H 0.3337 0.0350 0.7359 0.024 Uiso 0.305(6) 1 calc R U P A 2
C21A C 0.4617(8) 0.0080(8) 0.6926(3) 0.0250(19) Uani 0.305(6) 1 d . U P A 2
H21C H 0.4520 -0.0261 0.6638 0.030 Uiso 0.305(6) 1 calc R U P A 2
H21D H 0.4920 0.0893 0.6901 0.030 Uiso 0.305(6) 1 calc R U P A 2
C22 C 0.5686(3) -0.0544(3) 0.71871(10) 0.0423(7) Uani 1 1 d . . . . .
H22A H 0.6048 -0.0420 0.6922 0.064 Uiso 0.695(6) 1 calc R U P A 1
H22B H 0.5915 -0.1329 0.7293 0.064 Uiso 0.695(6) 1 calc R U P A 1
H22C H 0.6070 0.0030 0.7398 0.064 Uiso 0.695(6) 1 calc R U P A 1
H22D H 0.5837 -0.0200 0.7471 0.064 Uiso 0.305(6) 1 calc R U P A 2
H22E H 0.6509 -0.0490 0.7059 0.064 Uiso 0.305(6) 1 calc R U P A 2
H22F H 0.5432 -0.1362 0.7207 0.064 Uiso 0.305(6) 1 calc R U P A 2
C23 C 0.1597(3) 0.0768(3) 0.71979(10) 0.0188(9) Uani 0.685(6) 1 d . U P A 1
H23A H 0.1681 -0.0058 0.7285 0.023 Uiso 0.685(6) 1 calc R U P A 1
H23B H 0.2084 0.1238 0.7431 0.023 Uiso 0.685(6) 1 calc R U P A 1
C24 C 0.0130(4) 0.1101(3) 0.71437(14) 0.0244(9) Uani 0.685(6) 1 d . U P A 1
H24A H -0.0337 0.0776 0.6875 0.029 Uiso 0.685(6) 1 calc R U P A 1
H24B H 0.0043 0.1958 0.7131 0.029 Uiso 0.685(6) 1 calc R U P A 1
C23A C 0.0822(7) 0.0614(6) 0.6919(2) 0.0208(18) Uani 0.315(6) 1 d . U P A 2
H23C H 0.0133 0.0984 0.6707 0.025 Uiso 0.315(6) 1 calc R U P A 2
H23D H 0.0693 -0.0238 0.6897 0.025 Uiso 0.315(6) 1 calc R U P A 2
C24A C 0.0618(10) 0.1005(8) 0.7357(3) 0.0293(19) Uani 0.315(6) 1 d . U P A 2
H24C H 0.1407 0.0751 0.7557 0.035 Uiso 0.315(6) 1 calc R U P A 2
H24D H 0.0616 0.1866 0.7359 0.035 Uiso 0.315(6) 1 calc R U P A 2
C25 C -0.0512(3) 0.0636(3) 0.75153(9) 0.0413(7) Uani 1 1 d . . . . .
H25A H -0.1317 0.0191 0.7407 0.062 Uiso 0.685(6) 1 calc R U P A 1
H25B H -0.0756 0.1288 0.7686 0.062 Uiso 0.685(6) 1 calc R U P A 1
H25C H 0.0126 0.0130 0.7691 0.062 Uiso 0.685(6) 1 calc R U P A 1
H25D H -0.1215 0.0444 0.7280 0.062 Uiso 0.315(6) 1 calc R U P A 2
H25E H -0.0827 0.1256 0.7687 0.062 Uiso 0.315(6) 1 calc R U P A 2
H25F H -0.0295 -0.0055 0.7692 0.062 Uiso 0.315(6) 1 calc R U P A 2
C26 C 0.1740(3) 0.0073(3) 0.64733(11) 0.0198(9) Uani 0.689(6) 1 d . U P A 1
H26A H 0.0800 0.0280 0.6365 0.024 Uiso 0.689(6) 1 calc R U P A 1
H26B H 0.1733 -0.0703 0.6607 0.024 Uiso 0.689(6) 1 calc R U P A 1
C27 C 0.2500(4) -0.0017(3) 0.61001(11) 0.0292(10) Uani 0.689(6) 1 d . U P A 1
H27A H 0.2552 0.0763 0.5972 0.035 Uiso 0.689(6) 1 calc R U P A 1
H27B H 0.3426 -0.0277 0.6202 0.035 Uiso 0.689(6) 1 calc R U P A 1
C28 C 0.1867(3) -0.0847(3) 0.57642(10) 0.0431(7) Uani 1 1 d . . . . .
H28A H 0.1824 -0.1625 0.5887 0.065 Uiso 0.689(6) 1 calc R U P A 1
H28B H 0.2405 -0.0875 0.5532 0.065 Uiso 0.689(6) 1 calc R U P A 1
H28C H 0.0959 -0.0582 0.5655 0.065 Uiso 0.689(6) 1 calc R U P A 1
H28D H 0.1190 -0.0371 0.5592 0.065 Uiso 0.311(6) 1 calc R U P A 2
H28E H 0.1664 -0.1672 0.5711 0.065 Uiso 0.311(6) 1 calc R U P A 2
H28F H 0.2753 -0.0671 0.5689 0.065 Uiso 0.311(6) 1 calc R U P A 2
C26A C 0.2145(8) 0.0633(7) 0.6319(2) 0.0177(17) Uani 0.311(6) 1 d . U P A 2
H26C H 0.1426 0.1127 0.6168 0.021 Uiso 0.311(6) 1 calc R U P A 2
H26D H 0.2992 0.0870 0.6221 0.021 Uiso 0.311(6) 1 calc R U P A 2
C27A C 0.1858(8) -0.0611(7) 0.6180(2) 0.0210(18) Uani 0.311(6) 1 d . U P A 2
H27C H 0.2528 -0.1118 0.6348 0.025 Uiso 0.311(6) 1 calc R U P A 2
H27D H 0.0969 -0.0827 0.6251 0.025 Uiso 0.311(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.955(2) . ?
Br2 C1 1.943(2) . ?
Br3 C1 1.950(2) . ?
O1 C2 1.231(3) . ?
N1 H1A 0.79(2) . ?
N1 H1B 0.80(2) . ?
N1 C2 1.251(3) . ?
C1 C2 1.601(3) . ?
S1 C3 1.650(3) . ?
N2 C3 1.156(3) . ?
S2 C4 1.648(3) . ?
N3 C4 1.166(4) . ?
N4 C5 1.527(3) . ?
N4 C8 1.524(3) . ?
N4 C11 1.515(3) . ?
N4 C14 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N5 C17 1.534(4) . ?
N5 C17A 1.453(8) . ?
N5 C20 1.549(4) . ?
N5 C20A 1.497(7) . ?
N5 C23 1.519(4) . ?
N5 C23A 1.598(7) . ?
N5 C26 1.489(4) . ?
N5 C26A 1.576(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.484(4) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.512(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19 1.526(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.457(5) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.509(12) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22 1.452(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(5) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.510(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25 1.380(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 C27A 1.354(8) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.514(11) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?

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
H1A N1 H1B 126(3) . . ?
C2 N1 H1A 118(2) . . ?
C2 N1 H1B 116(2) . . ?
Br2 C1 Br1 111.88(11) . . ?
Br2 C1 Br3 108.85(11) . . ?
Br3 C1 Br1 107.35(10) . . ?
C2 C1 Br1 106.04(14) . . ?
C2 C1 Br2 108.45(13) . . ?
C2 C1 Br3 114.32(14) . . ?
O1 C2 N1 128.7(2) . . ?
O1 C2 C1 113.5(2) . . ?
N1 C2 C1 117.62(19) . . ?
N2 C3 S1 179.0(3) . . ?
N3 C4 S2 178.8(2) . . ?
C8 N4 C5 108.92(16) . . ?
C11 N4 C5 111.12(16) . . ?
C11 N4 C8 108.98(16) . . ?
C11 N4 C14 108.48(16) . . ?
C14 N4 C5 108.31(16) . . ?
C14 N4 C8 111.03(16) . . ?
N4 C5 H5A 108.3 . . ?
N4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 N4 115.74(18) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 108.89(19) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 108.5 . . ?
N4 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N4 115.25(18) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C10 109.9(2) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 108.3 . . ?
N4 C11 H11B 108.3 . . ?
N4 C11 C12 116.10(17) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 C11 107.51(18) . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 108.5 . . ?
N4 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 N4 115.03(17) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 C16 109.05(18) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N5 C20 106.7(2) . . ?
C17A N5 C20A 114.4(5) . . ?
C17A N5 C23A 112.2(4) . . ?
C17A N5 C26A 109.6(5) . . ?
C20A N5 C23A 106.7(4) . . ?
C20A N5 C26A 110.1(4) . . ?
C23 N5 C17 111.2(2) . . ?
C23 N5 C20 107.3(2) . . ?
C26 N5 C17 109.3(2) . . ?
C26 N5 C20 111.9(2) . . ?
C26 N5 C23 110.3(2) . . ?
C26A N5 C23A 103.2(4) . . ?
N5 C17 H17A 108.0 . . ?
N5 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 N5 117.4(3) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.5(3) . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
N5 C17A H17C 107.8 . . ?
N5 C17A H17D 107.8 . . ?
N5 C17A C18A 118.1(7) . . ?
H17C C17A H17D 107.1 . . ?
C18A C17A H17C 107.8 . . ?
C18A C17A H17D 107.8 . . ?
C17A C18A H18C 108.9 . . ?
C17A C18A H18D 108.9 . . ?
C17A C18A C19 113.2(6) . . ?
H18C C18A H18D 107.8 . . ?
C19 C18A H18C 108.9 . . ?
C19 C18A H18D 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18A C19 H19D 109.5 . . ?
C18A C19 H19E 109.5 . . ?
C18A C19 H19F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N5 C20 H20A 108.5 . . ?
N5 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 N5 114.9(3) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.7(3) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N5 C20A H20C 108.5 . . ?
N5 C20A H20D 108.5 . . ?
N5 C20A C21A 115.3(6) . . ?
H20C C20A H20D 107.5 . . ?
C21A C20A H20C 108.5 . . ?
C21A C20A H20D 108.5 . . ?
C20A C21A H21C 107.5 . . ?
C20A C21A H21D 107.5 . . ?
H21C C21A H21D 107.0 . . ?
C22 C21A C20A 119.4(7) . . ?
C22 C21A H21C 107.5 . . ?
C22 C21A H21D 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21A C22 H22D 109.5 . . ?
C21A C22 H22E 109.5 . . ?
C21A C22 H22F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N5 C23 H23A 108.5 . . ?
N5 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 N5 115.0(3) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C23 C24 C25 110.0(3) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
N5 C23A H23C 108.9 . . ?
N5 C23A H23D 108.9 . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A N5 113.2(6) . . ?
C24A C23A H23C 108.9 . . ?
C24A C23A H23D 108.9 . . ?
C23A C24A H24C 107.7 . . ?
C23A C24A H24D 107.7 . . ?
H24C C24A H24D 107.1 . . ?
C25 C24A C23A 118.6(8) . . ?
C25 C24A H24C 107.7 . . ?
C25 C24A H24D 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C24A C25 H25D 109.5 . . ?
C24A C25 H25E 109.5 . . ?
C24A C25 H25F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N5 C26 H26A 108.3 . . ?
N5 C26 H26B 108.3 . . ?
N5 C26 C27 115.8(3) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 113.1(3) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27A C28 H28D 109.5 . . ?
C27A C28 H28E 109.5 . . ?
C27A C28 H28F 109.5 . . ?
N5 C26A H26C 107.7 . . ?
N5 C26A H26D 107.7 . . ?
H26C C26A H26D 107.1 . . ?
C27A C26A N5 118.6(6) . . ?
C27A C26A H26C 107.7 . . ?
C27A C26A H26D 107.7 . . ?
C28 C27A C26A 116.7(7) . . ?
C28 C27A H27C 108.1 . . ?
C28 C27A H27D 108.1 . . ?
C26A C27A H27C 108.1 . . ?
C26A C27A H27D 108.1 . . ?
H27C C27A H27D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 O1 -68.06(19) . . . . ?
Br1 C1 C2 N1 108.77(19) . . . . ?
Br2 C1 C2 O1 52.2(2) . . . . ?
Br2 C1 C2 N1 -130.93(18) . . . . ?
Br3 C1 C2 O1 173.88(15) . . . . ?
Br3 C1 C2 N1 -9.3(3) . . . . ?
N4 C5 C6 C7 -173.29(18) . . . . ?
N4 C8 C9 C10 175.0(2) . . . . ?
N4 C11 C12 C13 169.55(19) . . . . ?
N4 C14 C15 C16 -177.25(18) . . . . ?
C5 N4 C8 C9 -68.8(2) . . . . ?
C5 N4 C11 C12 -58.4(2) . . . . ?
C5 N4 C14 C15 179.26(18) . . . . ?
C8 N4 C5 C6 -163.80(18) . . . . ?
C8 N4 C11 C12 61.6(2) . . . . ?
C8 N4 C14 C15 59.7(2) . . . . ?
C11 N4 C5 C6 -43.7(2) . . . . ?
C11 N4 C8 C9 169.79(19) . . . . ?
C11 N4 C14 C15 -60.0(2) . . . . ?
C14 N4 C5 C6 75.3(2) . . . . ?
C14 N4 C8 C9 50.4(2) . . . . ?
C14 N4 C11 C12 -177.40(18) . . . . ?
N5 C17 C18 C19 -175.3(3) . . . . ?
N5 C17A C18A C19 -171.9(5) . . . . ?
N5 C20 C21 C22 172.9(3) . . . . ?
N5 C20A C21A C22 171.0(5) . . . . ?
N5 C23 C24 C25 166.5(3) . . . . ?
N5 C23A C24A C25 -170.6(6) . . . . ?
N5 C26 C27 C28 -176.7(3) . . . . ?
N5 C26A C27A C28 -174.8(5) . . . . ?
C17 N5 C17A C18A 26.3(5) . . . . ?
C17 N5 C20 C21 -176.6(3) . . . . ?
C17 N5 C20A C21A -48.8(9) . . . . ?
C17 N5 C23 C24 52.4(3) . . . . ?
C17 N5 C23A C24A -87.2(6) . . . . ?
C17 N5 C26 C27 68.5(3) . . . . ?
C17 N5 C26A C27A -162.4(6) . . . . ?
C17 C18 C19 C18A 25.9(5) . . . . ?
C17A N5 C17 C18 -12.4(6) . . . . ?
C17A N5 C20 C21 158.8(4) . . . . ?
C17A N5 C20A C21A -68.7(7) . . . . ?
C17A N5 C23 C24 84.4(5) . . . . ?
C17A N5 C23A C24A -52.9(8) . . . . ?
C17A N5 C26 C27 57.8(7) . . . . ?
C17A N5 C26A C27A 178.2(6) . . . . ?
C17A C18A C19 C18 -17.0(4) . . . . ?
C20 N5 C17 C18 -59.7(3) . . . . ?
C20 N5 C17A C18A 161.1(7) . . . . ?
C20 N5 C20A C21A -27.9(5) . . . . ?
C20 N5 C23 C24 168.8(3) . . . . ?
C20 N5 C23A C24A 56.8(9) . . . . ?
C20 N5 C26 C27 -49.5(4) . . . . ?
C20 N5 C26A C27A 92.1(6) . . . . ?
C20 C21 C22 C21A -28.5(6) . . . . ?
C20A N5 C17 C18 -45.8(7) . . . . ?
C20A N5 C17A C18A -173.9(6) . . . . ?
C20A N5 C20 C21 15.6(5) . . . . ?
C20A N5 C23 C24 -161.9(4) . . . . ?
C20A N5 C23A C24A 73.1(7) . . . . ?
C20A N5 C26 C27 -87.6(4) . . . . ?
C20A N5 C26A C27A 51.5(8) . . . . ?
C20A C21A C22 C21 16.5(5) . . . . ?
C23 N5 C17 C18 57.1(3) . . . . ?
C23 N5 C17A C18A -92.2(7) . . . . ?
C23 N5 C20 C21 64.0(3) . . . . ?
C23 N5 C20A C21A -161.4(6) . . . . ?
C23 N5 C23A C24A 21.4(5) . . . . ?
C23 N5 C26 C27 -168.9(3) . . . . ?
C23 N5 C26A C27A -48.5(9) . . . . ?
C23 C24 C25 C24A 25.9(8) . . . . ?
C23A N5 C17 C18 99.6(4) . . . . ?
C23A N5 C17A C18A -52.1(8) . . . . ?
C23A N5 C20 C21 40.3(7) . . . . ?
C23A N5 C20A C21A 166.6(6) . . . . ?
C23A N5 C23 C24 -31.7(4) . . . . ?
C23A N5 C26 C27 166.6(4) . . . . ?
C23A N5 C26A C27A -62.1(7) . . . . ?
C23A C24A C25 C24 -42.4(7) . . . . ?
C26 N5 C17 C18 179.1(3) . . . . ?
C26 N5 C17A C18A 44.3(9) . . . . ?
C26 N5 C20 C21 -57.1(4) . . . . ?
C26 N5 C20A C21A 89.0(6) . . . . ?
C26 N5 C23 C24 -69.0(3) . . . . ?
C26 N5 C23A C24A 165.6(7) . . . . ?
C26 N5 C26A C27A -20.2(5) . . . . ?
C26 C27 C28 C27A -19.4(5) . . . . ?
C27 C28 C27A C26A 28.5(5) . . . . ?
C26A N5 C17 C18 -158.7(4) . . . . ?
C26A N5 C17A C18A 61.9(7) . . . . ?
C26A N5 C20 C21 -92.6(4) . . . . ?
C26A N5 C20A C21A 55.3(8) . . . . ?
C26A N5 C23 C24 -51.9(6) . . . . ?
C26A N5 C23A C24A -170.8(6) . . . . ?
C26A N5 C26 C27 28.6(5) . . . . ?

# end Validation Reply Form
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.164
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
_vrf_PLAT213_n2516               
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        6.9 prola
RESPONSE: Probably owing to the absorption correction. We are certain of the
 identity of the chemical species.
;

_vrf_PLAT019_n2516               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.940 Why ? 
RESPONSE: The data were collected to a completeness that allows for confirmation of the structure.
;
_vrf_PLAT230_n2516               
;
PROBLEM: Hirshfeld Test Diff for    O1     --  C2      ..       10.9 su    
RESPONSE: The is from a terminal bond which by nature will move more.
;
_vrf_PLAT431_n2516               
;
PROBLEM: Short Inter HL..A  Contact Br2    ..  S2      ..       3.23 Ang.  
RESPONSE: This is the result of halogen bonding which is the object of our study and we are confident in the structure of the compound.

;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 988303'
