#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:03:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180370 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/39/7203988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203988
loop_
_publ_author_name
'Robertson, Neil'
'Parsons, S.'
'MacLean, E. J.'
'Coxall, R. A.'
'Mount, Andrew R.'
_publ_section_title
;
 Preparation, X-ray structure and properties of a hexabrominated,
 symmetric indole trimer and its TCNQ adduct: a new route to functional
 molecular systems
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2043
_journal_paper_doi               10.1039/b003631p
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C56 H41 Br6 N11 O4 S4'
_chemical_formula_weight         1539.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.455(3)
_cell_length_b                   25.371(5)
_cell_length_c                   16.719(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      90
_cell_measurement_theta_min      5
_cell_volume                     6122(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        52.58
_diffrn_reflns_theta_max         52.58
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.460
_exptl_absorpt_correction_T_max  0.5186
_exptl_absorpt_correction_T_min  0.0871
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                2916
_reflns_number_total             6965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003631p.txt
_cod_data_source_block           nrbrcn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C -0.7056(9) 0.4832(5) 0.8555(9) 0.051(4) Uani 1 1 d . . .
C2 C -0.7393(10) 0.5184(7) 0.9140(11) 0.065(4) Uani 1 1 d . . .
C3 C -0.7510(9) 0.5023(6) 0.9926(10) 0.057(4) Uani 1 1 d . . .
C4 C -0.7244(10) 0.4524(8) 1.0172(12) 0.078(5) Uani 1 1 d . . .
C5 C -0.6891(10) 0.4142(7) 0.9618(9) 0.066(5) Uani 1 1 d . . .
C6 C -0.6814(9) 0.4305(6) 0.8831(10) 0.061(4) Uani 1 1 d . . .
N2 N -0.7573(8) 0.5647(5) 0.8752(8) 0.066(3) Uani 1 1 d . . .
H2A H -0.7806 0.5921 0.8967 0.080 Uiso 1 1 calc R . .
C1A C -0.7335(10) 0.5619(6) 0.7970(10) 0.060(4) Uani 1 1 d . . .
C2A C -0.7360(10) 0.5995(6) 0.7400(12) 0.073(5) Uani 1 1 d . . .
H2AA H -0.7574 0.6331 0.7515 0.088 Uiso 1 1 calc R . .
C3A C -0.7071(12) 0.5884(9) 0.6653(12) 0.098(6) Uani 1 1 d . . .
C4A C -0.6770(11) 0.5360(8) 0.6490(11) 0.081(5) Uani 1 1 d . . .
C5A C -0.6718(11) 0.4969(6) 0.7097(10) 0.074(5) Uani 1 1 d . . .
H5AA H -0.6474 0.4636 0.7010 0.088 Uiso 1 1 calc R . .
C6A C -0.7036(9) 0.5104(6) 0.7791(9) 0.053(4) Uani 1 1 d . . .
N4 N -0.7383(8) 0.4464(5) 1.0958(9) 0.071(4) Uani 1 1 d . . .
H4A H -0.7288 0.4173 1.1213 0.085 Uiso 1 1 calc R . .
C1B C -0.7693(10) 0.4917(7) 1.1310(11) 0.066(5) Uani 1 1 d . . .
C2B C -0.7926(10) 0.5053(8) 1.2072(11) 0.077(5) Uani 1 1 d . . .
H2BA H -0.7890 0.4810 1.2490 0.092 Uiso 1 1 calc R . .
C3B C -0.8208(12) 0.5554(8) 1.2182(11) 0.081(5) Uani 1 1 d . . .
C4B C -0.8370(11) 0.5924(7) 1.1560(14) 0.085(6) Uani 1 1 d . . .
C5B C -0.8120(11) 0.5790(7) 1.0805(10) 0.076(5) Uani 1 1 d . . .
H5BA H -0.8160 0.6039 1.0396 0.091 Uiso 1 1 calc R . .
C6B C -0.7801(9) 0.5275(7) 1.0649(11) 0.066(5) Uani 1 1 d . . .
N6 N -0.6467(8) 0.3909(6) 0.8390(8) 0.072(4) Uani 1 1 d . . .
H6A H -0.6351 0.3928 0.7892 0.087 Uiso 1 1 calc R . .
C1C C -0.6326(12) 0.3455(8) 0.8888(10) 0.076(5) Uani 1 1 d . . .
C2C C -0.5979(10) 0.2971(7) 0.8685(13) 0.082(5) Uani 1 1 d . . .
H2CA H -0.5821 0.2893 0.8166 0.098 Uiso 1 1 calc R . .
C3C C -0.5883(11) 0.2613(7) 0.9288(15) 0.088(6) Uani 1 1 d . . .
C4C C -0.6188(10) 0.2724(6) 1.0065(13) 0.079(5) Uani 1 1 d . . .
C5C C -0.6512(10) 0.3224(7) 1.0295(11) 0.076(5) Uani 1 1 d . . .
H5CA H -0.6656 0.3307 1.0815 0.091 Uiso 1 1 calc R . .
C6C C -0.6593(10) 0.3588(6) 0.9648(12) 0.069(5) Uani 1 1 d . . .
Br3A Br -0.71033(18) 0.64055(9) 0.58516(15) 0.1295(10) Uani 1 1 d . . .
Br4A Br -0.63141(19) 0.51892(10) 0.54759(14) 0.1320(10) Uani 1 1 d . . .
Br3B Br -0.85172(15) 0.57062(9) 1.32511(13) 0.1117(8) Uani 1 1 d . . .
Br4B Br -0.87706(12) 0.66090(8) 1.17821(13) 0.0965(7) Uani 1 1 d . . .
Br3C Br -0.54465(16) 0.19475(8) 0.90335(16) 0.1202(9) Uani 1 1 d . . .
Br4C Br -0.60831(15) 0.22199(8) 1.08978(15) 0.1152(8) Uani 1 1 d . . .
C7A C 0.0096(12) 0.1249(8) 0.7047(14) 0.086(5) Uani 1 1 d . . .
C8A C 0.0005(10) 0.0776(7) 0.6589(12) 0.073(5) Uani 1 1 d . . .
H8AA H -0.0227 0.0474 0.6822 0.087 Uiso 1 1 calc R . .
C9A C 0.0255(10) 0.0760(6) 0.5809(14) 0.081(6) Uani 1 1 d . . .
H9AA H 0.0167 0.0453 0.5511 0.097 Uiso 1 1 calc R . .
C10A C 0.0647(9) 0.1210(7) 0.5456(13) 0.070(5) Uani 1 1 d . . .
C11A C 0.0800(12) 0.1687(8) 0.5962(13) 0.093(6) Uani 1 1 d . . .
H11A H 0.1101 0.1980 0.5764 0.111 Uiso 1 1 calc R . .
C12A C 0.0512(11) 0.1691(7) 0.6676(14) 0.087(6) Uani 1 1 d . . .
H12A H 0.0579 0.2001 0.6970 0.104 Uiso 1 1 calc R . .
C13A C -0.0236(13) 0.1289(10) 0.7752(15) 0.102(7) Uani 1 1 d . . .
C14A C -0.0245(15) 0.1760(10) 0.8246(13) 0.108(7) Uani 1 1 d . . .
C15A C -0.0667(16) 0.0854(12) 0.8150(14) 0.122(10) Uani 1 1 d . . .
N7A N -0.0251(13) 0.2162(8) 0.8557(13) 0.145(8) Uani 1 1 d . . .
N7B N -0.1071(12) 0.0522(9) 0.8417(12) 0.138(8) Uani 1 1 d . . .
C16A C 0.0880(11) 0.1231(7) 0.4666(13) 0.083(6) Uani 1 1 d . . .
C17A C 0.1241(12) 0.1704(9) 0.4272(11) 0.082(6) Uani 1 1 d . . .
C18A C 0.0702(10) 0.0780(8) 0.4141(10) 0.072(5) Uani 1 1 d . . .
N7C N 0.1502(12) 0.2060(7) 0.3979(11) 0.111(6) Uani 1 1 d . . .
N7D N 0.0504(9) 0.0450(6) 0.3730(10) 0.090(5) Uani 1 1 d . . .
C7B C 0.3741(9) -0.1389(8) 0.6474(9) 0.064(4) Uani 1 1 d . . .
C8B C 0.3691(11) -0.1166(7) 0.7254(10) 0.072(5) Uani 1 1 d . . .
H8BA H 0.3503 -0.1380 0.7665 0.086 Uiso 1 1 calc R . .
C9B C 0.3901(10) -0.0666(8) 0.7423(10) 0.075(5) Uani 1 1 d . . .
H9BA H 0.3785 -0.0532 0.7926 0.089 Uiso 1 1 calc R . .
C10B C 0.4306(11) -0.0325(7) 0.6841(10) 0.070(5) Uani 1 1 d . . .
C11B C 0.4342(10) -0.0540(6) 0.6036(11) 0.071(5) Uani 1 1 d . . .
H11B H 0.4539 -0.0327 0.5626 0.085 Uiso 1 1 calc R . .
C12B C 0.4093(8) -0.1048(7) 0.5875(9) 0.063(4) Uani 1 1 d . . .
H12B H 0.4152 -0.1178 0.5360 0.076 Uiso 1 1 calc R . .
C13B C 0.3532(11) -0.1910(8) 0.6319(12) 0.073(5) Uani 1 1 d . . .
C14B C 0.3635(12) -0.2133(6) 0.5544(13) 0.068(5) Uani 1 1 d . . .
C15B C 0.3199(11) -0.2233(7) 0.6927(12) 0.077(5) Uani 1 1 d . . .
N8A N 0.3708(13) -0.2326(6) 0.4932(11) 0.118(6) Uani 1 1 d . . .
N8B N 0.2939(11) -0.2499(6) 0.7407(12) 0.118(6) Uani 1 1 d . . .
C16B C 0.4558(11) 0.0182(7) 0.7008(11) 0.068(4) Uani 1 1 d . . .
C17B C 0.4916(10) 0.0527(7) 0.6390(12) 0.072(5) Uani 1 1 d . . .
C18B C 0.4543(12) 0.0391(7) 0.7776(14) 0.081(6) Uani 1 1 d . . .
N8C N 0.5188(11) 0.0788(7) 0.5915(10) 0.105(6) Uani 1 1 d . . .
N8D N 0.4619(11) 0.0563(7) 0.8376(10) 0.103(5) Uani 1 1 d . . .
S1S S 0.3752(6) 0.2004(3) 0.5679(5) 0.190(3) Uani 1 1 d U . .
C1S C 0.4077(19) 0.2131(9) 0.6580(15) 0.177(7) Uani 1 1 d U . .
H1SA H 0.4329 0.1819 0.6832 0.266 Uiso 1 1 calc R . .
H1SB H 0.3556 0.2250 0.6863 0.266 Uiso 1 1 calc R . .
H1SC H 0.4542 0.2402 0.6591 0.266 Uiso 1 1 calc R . .
C2S C 0.337(2) 0.2587(9) 0.5328(18) 0.218(8) Uani 1 1 d U . .
H2SA H 0.3222 0.2561 0.4762 0.327 Uiso 1 1 calc R . .
H2SB H 0.3838 0.2850 0.5428 0.327 Uiso 1 1 calc R . .
H2SC H 0.2821 0.2686 0.5594 0.327 Uiso 1 1 calc R . .
O1S O 0.2951(9) 0.1632(4) 0.5717(8) 0.114(4) Uani 1 1 d U . .
S2S S -0.8094(5) 0.3396(3) 1.2454(5) 0.178(3) Uani 1 1 d U . .
C3S C -0.7739(18) 0.3317(10) 1.3425(16) 0.192(7) Uani 1 1 d U . .
H3SA H -0.7646 0.3656 1.3671 0.288 Uiso 1 1 calc R . .
H3SB H -0.7168 0.3123 1.3460 0.288 Uiso 1 1 calc R . .
H3SC H -0.8202 0.3126 1.3697 0.288 Uiso 1 1 calc R . .
C4S C -0.8203(18) 0.2755(10) 1.2200(17) 0.198(7) Uani 1 1 d U . .
H4SA H -0.8434 0.2728 1.1652 0.296 Uiso 1 1 calc R . .
H4SB H -0.8627 0.2587 1.2541 0.296 Uiso 1 1 calc R . .
H4SC H -0.7609 0.2586 1.2263 0.296 Uiso 1 1 calc R . .
O2S O -0.7242(9) 0.3615(5) 1.2074(9) 0.131(4) Uani 1 1 d U . .
S3S S 0.1402(7) 0.3968(4) 0.5149(5) 0.204(4) Uani 1 1 d U . .
C5SA C 0.157(5) 0.469(3) 0.504(4) 0.208(15) Uani 0.46(5) 1 d PU A 1
H5SA H 0.2192 0.4761 0.4888 0.312 Uiso 0.46(5) 1 calc PR A 1
H5SB H 0.1482 0.4863 0.5546 0.312 Uiso 0.46(5) 1 calc PR A 1
H5SC H 0.1136 0.4828 0.4641 0.312 Uiso 0.46(5) 1 calc PR A 1
C5SB C 0.168(4) 0.449(3) 0.450(4) 0.215(14) Uani 0.54(5) 1 d PU A 2
H5SD H 0.1957 0.4344 0.4040 0.322 Uiso 0.54(5) 1 calc PR A 2
H5SE H 0.2103 0.4723 0.4776 0.322 Uiso 0.54(5) 1 calc PR A 2
H5SF H 0.1122 0.4673 0.4333 0.322 Uiso 0.54(5) 1 calc PR A 2
C6S C 0.0235(17) 0.4147(11) 0.5381(15) 0.198(11) Uani 1 1 d U A .
H6SA H -0.0086 0.3840 0.5554 0.296 Uiso 1 1 calc R . .
H6SB H -0.0087 0.4290 0.4911 0.296 Uiso 1 1 calc R . .
H6SC H 0.0257 0.4406 0.5800 0.296 Uiso 1 1 calc R . .
O3S O 0.1965(15) 0.3887(10) 0.5900(11) 0.229(7) Uani 1 1 d U A .
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'
Br Br -0.6763 1.2805 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.3(14) . . ?
C2 C1 C6A 109.1(13) . . ?
C6 C1 C6A 134.6(14) . . ?
N2 C2 C3 132.2(16) . . ?
N2 C2 C1 106.0(14) . . ?
C3 C2 C1 121.7(15) . . ?
C4 C3 C2 120.2(16) . . ?
C4 C3 C6B 104.2(15) . . ?
C2 C3 C6B 135.4(16) . . ?
N4 C4 C3 109.9(17) . . ?
N4 C4 C5 128.5(18) . . ?
C3 C4 C5 121.6(17) . . ?
C6 C5 C4 117.1(16) . . ?
C6 C5 C6C 106.1(15) . . ?
C4 C5 C6C 136.8(16) . . ?
N6 C6 C5 110.3(14) . . ?
N6 C6 C1 126.7(15) . . ?
C5 C6 C1 123.0(15) . . ?
C2 N2 C1A 111.0(13) . . ?
C2A C1A N2 129.7(16) . . ?
C2A C1A C6A 120.1(15) . . ?
N2 C1A C6A 110.2(14) . . ?
C1A C2A C3A 120.2(16) . . ?
C2A C3A C4A 118.4(18) . . ?
C2A C3A Br3A 120.7(16) . . ?
C4A C3A Br3A 120.9(15) . . ?
C5A C4A C3A 121.3(15) . . ?
C5A C4A Br4A 118.1(13) . . ?
C3A C4A Br4A 120.4(15) . . ?
C6A C5A C4A 116.1(14) . . ?
C5A C6A C1A 123.6(14) . . ?
C5A C6A C1 132.4(14) . . ?
C1A C6A C1 103.4(13) . . ?
C4 N4 C1B 113.0(15) . . ?
N4 C1B C2B 134.8(18) . . ?
N4 C1B C6B 102.9(15) . . ?
C2B C1B C6B 122.2(17) . . ?
C3B C2B C1B 116.8(17) . . ?
C2B C3B C4B 124.4(17) . . ?
C2B C3B Br3B 114.0(16) . . ?
C4B C3B Br3B 121.2(15) . . ?
C5B C4B C3B 118.1(16) . . ?
C5B C4B Br4B 120.7(16) . . ?
C3B C4B Br4B 120.7(17) . . ?
C4B C5B C6B 120.2(17) . . ?
C5B C6B C1B 117.8(16) . . ?
C5B C6B C3 132.3(19) . . ?
C1B C6B C3 109.8(14) . . ?
C6 N6 C1C 108.9(13) . . ?
C2C C1C C6C 124.6(19) . . ?
C2C C1C N6 128.1(16) . . ?
C6C C1C N6 107.3(15) . . ?
C3C C2C C1C 115.9(18) . . ?
C2C C3C C4C 121.4(16) . . ?
C2C C3C Br3C 117.3(17) . . ?
C4C C3C Br3C 121.0(16) . . ?
C5C C4C C3C 123.4(16) . . ?
C5C C4C Br4C 115.0(16) . . ?
C3C C4C Br4C 121.4(14) . . ?
C4C C5C C6C 113.0(16) . . ?
C1C C6C C5C 121.4(16) . . ?
C1C C6C C5 107.4(15) . . ?
C5C C6C C5 131.2(17) . . ?
C13A C7A C8A 122(2) . . ?
C13A C7A C12A 121(2) . . ?
C8A C7A C12A 117.1(19) . . ?
C9A C8A C7A 120.8(18) . . ?
C8A C9A C10A 120.4(17) . . ?
C16A C10A C9A 123.6(18) . . ?
C16A C10A C11A 118.4(17) . . ?
C9A C10A C11A 118.0(18) . . ?
C12A C11A C10A 119.3(18) . . ?
C11A C12A C7A 124.2(19) . . ?
C7A C13A C15A 123(2) . . ?
C7A C13A C14A 127(2) . . ?
C15A C13A C14A 110(2) . . ?
N7A C14A C13A 172(2) . . ?
N7B C15A C13A 174(3) . . ?
C10A C16A C18A 120.0(16) . . ?
C10A C16A C17A 124.7(18) . . ?
C18A C16A C17A 115.1(18) . . ?
N7C C17A C16A 179(2) . . ?
N7D C18A C16A 174.9(18) . . ?
C13B C7B C8B 122.1(16) . . ?
C13B C7B C12B 122.0(16) . . ?
C8B C7B C12B 115.8(17) . . ?
C9B C8B C7B 123.4(17) . . ?
C8B C9B C10B 121.4(16) . . ?
C16B C10B C9B 122.6(17) . . ?
C16B C10B C11B 121.3(16) . . ?
C9B C10B C11B 115.8(16) . . ?
C12B C11B C10B 121.0(16) . . ?
C11B C12B C7B 122.1(16) . . ?
C7B C13B C15B 120.1(18) . . ?
C7B C13B C14B 121.2(16) . . ?
C15B C13B C14B 118.7(17) . . ?
N8A C14B C13B 178(2) . . ?
N8B C15B C13B 179(2) . . ?
C10B C16B C18B 122.2(17) . . ?
C10B C16B C17B 121.2(17) . . ?
C18B C16B C17B 116.5(16) . . ?
N8C C17B C16B 180(2) . . ?
N8D C18B C16B 173(2) . . ?
O1S S1S C1S 106.0(12) . . ?
O1S S1S C2S 109.2(11) . . ?
C1S S1S C2S 103.1(14) . . ?
O2S S2S C4S 108.2(11) . . ?
O2S S2S C3S 103.6(11) . . ?
C4S S2S C3S 98.4(14) . . ?
O3S S3S C5SB 120(2) . . ?
O3S S3S C6S 109.2(12) . . ?
C5SB S3S C6S 101(3) . . ?
O3S S3S C5SA 99(2) . . ?
C5SB S3S C5SA 34(2) . . ?
C6S S3S C5SA 85(3) . . ?
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
C1 C2 1.431(19) . ?
C1 C6 1.451(18) . ?
C1 C6A 1.454(18) . ?
C2 N2 1.359(18) . ?
C2 C3 1.39(2) . ?
C3 C4 1.38(2) . ?
C3 C6B 1.45(2) . ?
C4 N4 1.349(19) . ?
C4 C5 1.45(2) . ?
C5 C6 1.389(19) . ?
C5 C6C 1.47(2) . ?
C6 N6 1.359(17) . ?
N2 C1A 1.373(17) . ?
C1A C2A 1.35(2) . ?
C1A C6A 1.412(19) . ?
C2A C3A 1.37(2) . ?
C3A C4A 1.43(2) . ?
C3A Br3A 1.88(2) . ?
C4A C5A 1.42(2) . ?
C4A Br4A 1.904(16) . ?
C5A C6A 1.318(18) . ?
N4 C1B 1.378(19) . ?
C1B C2B 1.38(2) . ?
C1B C6B 1.43(2) . ?
C2B C3B 1.35(2) . ?
C3B C4B 1.41(2) . ?
C3B Br3B 1.907(17) . ?
C4B C5B 1.37(2) . ?
C4B Br4B 1.875(17) . ?
C5B C6B 1.42(2) . ?
N6 C1C 1.430(19) . ?
C1C C2C 1.38(2) . ?
C1C C6C 1.39(2) . ?
C2C C3C 1.36(2) . ?
C3C C4C 1.42(2) . ?
C3C Br3C 1.860(18) . ?
C4C C5C 1.41(2) . ?
C4C Br4C 1.891(17) . ?
C5C C6C 1.42(2) . ?
C7A C13A 1.30(2) . ?
C7A C8A 1.43(2) . ?
C7A C12A 1.43(2) . ?
C8A C9A 1.37(2) . ?
C9A C10A 1.42(2) . ?
C10A C16A 1.38(2) . ?
C10A C11A 1.49(2) . ?
C11A C12A 1.29(2) . ?
C13A C15A 1.45(3) . ?
C13A C14A 1.45(3) . ?
C14A N7A 1.15(2) . ?
C15A N7B 1.13(3) . ?
C16A C18A 1.46(2) . ?
C16A C17A 1.48(3) . ?
C17A N7C 1.10(2) . ?
C18A N7D 1.111(18) . ?
C7B C13B 1.38(2) . ?
C7B C8B 1.43(2) . ?
C7B C12B 1.438(19) . ?
C8B C9B 1.33(2) . ?
C9B C10B 1.45(2) . ?
C10B C16B 1.36(2) . ?
C10B C11B 1.46(2) . ?
C11B C12B 1.361(18) . ?
C13B C15B 1.41(2) . ?
C13B C14B 1.43(2) . ?
C14B N8A 1.14(2) . ?
C15B N8B 1.13(2) . ?
C16B C18B 1.39(2) . ?
C16B C17B 1.47(2) . ?
C17B N8C 1.12(2) . ?
C18B N8D 1.09(2) . ?
S1S O1S 1.498(13) . ?
S1S C1S 1.59(2) . ?
S1S C2S 1.68(3) . ?
S2S O2S 1.523(13) . ?
S2S C4S 1.68(3) . ?
S2S C3S 1.69(3) . ?
S3S O3S 1.47(2) . ?
S3S C5SB 1.76(5) . ?
S3S C6S 1.81(3) . ?
S3S C5SA 1.87(7) . ?
