# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Roger Bishop'
'Donald C. Craig'
'A Norman M. M. Rahman'
'Marcia L. Scudder'

_publ_contact_author_name        'Prof Roger Bishop'
_publ_contact_author_address     
;
Chemical Sciences
University of New South Wales
UNSW
Sydney
2052
AUSTRALIA
;

_publ_contact_author_email       R.BISHOP@UNSW.EDU.AU

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
Why a hexabromo diquinoline host selectively
includes small aromatic hydrocarbon guests
;

data_DRB259_(C22H10Br6N2)2(C6H6)3
_database_code_CSD               201125

_audit_creation_method           'RAELSPUB and manual entry'

# TEXT                                                                          

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,        
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.                   

De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014.                     

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray            
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.                        

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,             
U.S.A., 1976.                                                                   

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement          
Program, University of New South Wales, 1989.                                   
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA                                                                 

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 Br6 N2, 1.5(C6 H6)'
_chemical_formula_sum            'C31 H19 Br6 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         898.9

# CRYSTAL DATA                                                                  

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.589(6)
_cell_length_b                   13.179(7)
_cell_length_c                   13.454(7)
_cell_angle_alpha                110.43(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                101.43(3)
_cell_volume                     1504(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      12
_cell_measurement_theta_max      13
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858.0
_exptl_absorpt_coefficient_mu    7.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.39

# EXPERIMENTAL DATA                                                             

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            5521
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max         25
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        5

# REFINEMENT DATA                                                               

_refine_special_details          ?
_reflns_number_total             5273
_reflns_number_gt                3538
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3538
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS                                

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.46072(9) -0.07892(6) 0.34839(6) 0.0595(2) Uani Br 1.0
Br2 1.12261(8) 0.08404(7) 0.38410(7) 0.0604(2) Uani Br 1.0
Br3 0.79526(8) 0.15406(7) -0.03739(6) 0.0561(2) Uani Br 1.0
Br4 0.17649(9) 0.17026(8) 0.10093(8) 0.0783(3) Uani Br 1.0
Br5 0.71453(10) 0.37371(7) 0.79131(6) 0.0702(3) Uani Br 1.0
Br6 1.26513(8) 0.59790(6) 0.64062(6) 0.0573(2) Uani Br 1.0
N1 0.7163(5) 0.1129(4) 0.1566(4) 0.0348(5) Uani N 1.0
N2 0.8057(6) 0.2626(4) 0.5836(4) 0.0381(5) Uani N 1.0
C1 0.8084(7) 0.0661(5) 0.3152(5) 0.0373(5) Uani C 1.0
C2 0.6956(6) 0.0937(5) 0.2437(5) 0.0338(5) Uani C 1.0
C3 0.5684(6) 0.0970(5) 0.2811(5) 0.0356(5) Uani C 1.0
C4 0.5865(7) 0.0745(5) 0.3825(5) 0.0399(6) Uani C 1.0
C5 0.7506(7) 0.0833(5) 0.4187(5) 0.0391(5) Uani C 1.0
C6 0.8409(7) 0.2039(5) 0.4960(5) 0.0361(5) Uani C 1.0
C7 0.9587(7) 0.2425(5) 0.4580(5) 0.0360(5) Uani C 1.0
C8 0.9614(7) 0.1531(5) 0.3537(5) 0.0384(7) Uani C 1.0
C9 0.6032(7) 0.1375(5) 0.1003(5) 0.0367(6) Uani C 1.0
C10 0.6218(7) 0.1615(5) 0.0073(5) 0.0429(8) Uani C 1.0
C11 0.5131(8) 0.1895(6) -0.0503(5) 0.0504(9) Uani C 1.0
C12 0.3814(8) 0.1925(6) -0.0202(5) 0.053(1) Uani C 1.0
C13 0.3586(7) 0.1691(6) 0.0669(5) 0.047(1) Uani C 1.0
C14 0.4688(7) 0.1425(5) 0.1307(5) 0.0390(7) Uani C 1.0
C15 0.4536(6) 0.1189(5) 0.2249(5) 0.0386(7) Uani C 1.0
C16 0.8931(7) 0.3704(5) 0.6423(5) 0.0382(5) Uani C 1.0
C17 0.8637(7) 0.4393(5) 0.7403(5) 0.0435(8) Uani C 1.0
C18 0.9425(8) 0.5475(6) 0.7975(5) 0.047(1) Uani C 1.0
C19 1.0593(7) 0.5969(5) 0.7655(5) 0.047(1) Uani C 1.0
C20 1.0960(7) 0.5335(5) 0.6764(5) 0.044(1) Uani C 1.0
C21 1.0152(7) 0.4189(5) 0.6096(5) 0.0384(6) Uani C 1.0
C22 1.0481(6) 0.3497(5) 0.5145(5) 0.0382(6) Uani C 1.0
C1Bz1 0.5105(9) 0.4213(6) 0.5430(7) 0.089(3) Uani C 0.5
C2Bz1 0.5926(7) 0.5309(7) 0.6017(3) 0.089(3) Uani C 0.5
C3Bz1 0.5821(7) 0.6096(3) 0.5588(6) 0.087(3) Uani C 0.5
C4Bz1 0.4895(9) 0.5787(6) 0.4570(7) 0.089(3) Uani C 0.5
C5Bz1 0.4074(7) 0.4691(7) 0.3983(3) 0.089(3) Uani C 0.5
C6Bz1 0.4179(7) 0.3904(3) 0.4412(6) 0.087(3) Uani C 0.5
C1Bz2 0.1240(9) 0.3576(8) 0.8833(5) 0.112(5) Uani C 1.0
C2Bz2 0.2532(9) 0.4328(5) 0.8967(5) 0.122(6) Uani C 1.0
C3Bz2 0.3335(6) 0.4065(6) 0.8221(7) 0.107(4) Uani C 1.0
C4Bz2 0.2846(7) 0.3048(7) 0.7341(6) 0.088(2) Uani C 1.0
C5Bz2 0.1553(8) 0.2295(5) 0.7208(5) 0.086(3) Uani C 1.0
C6Bz2 0.0750(6) 0.2559(6) 0.7954(7) 0.096(3) Uani C 1.0
HC1 0.8135 -0.0129 0.2788 0.043 Uani H 1.0
HC4 0.5594 0.1324 0.4409 0.041 Uani H 1.0
HC5 0.7674 0.0274 0.4509 0.046 Uani H 1.0
HC8 0.9748 0.1852 0.2977 0.038 Uani H 1.0
HC11 0.5284 0.2079 -0.1144 0.058 Uani H 1.0
HC12 0.3029 0.2122 -0.0635 0.062 Uani H 1.0
HC15 0.3606 0.1184 0.2488 0.044 Uani H 1.0
HC18 0.9169 0.5938 0.8645 0.053 Uani H 1.0
HC19 1.1154 0.6783 0.8081 0.054 Uani H 1.0
HC22 1.1342 0.3789 0.4898 0.043 Uani H 1.0
HC1Bz1 0.5182 0.3635 0.5745 0.130 Uani H 0.5
HC2Bz1 0.6605 0.5535 0.6763 0.129 Uani H 0.5
HC3Bz1 0.6423 0.6900 0.6019 0.124 Uani H 0.5
HC4Bz1 0.4818 0.6365 0.4255 0.130 Uani H 0.5
HC5Bz1 0.3395 0.4465 0.3237 0.129 Uani H 0.5
HC6Bz1 0.3577 0.3100 0.3981 0.124 Uani H 0.5
HC1Bz2 0.0651 0.3769 0.9380 0.160 Uani H 1.0
HC2Bz2 0.2891 0.5074 0.9612 0.181 Uani H 1.0
HC3Bz2 0.4282 0.4616 0.8319 0.154 Uani H 1.0
HC4Bz2 0.3434 0.2855 0.6794 0.118 Uani H 1.0
HC5Bz2 0.1195 0.1550 0.6563 0.119 Uani H 1.0
HC6Bz2 -0.0197 0.2007 0.7856 0.134 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Br1 0.0740(5) 0.0455(4) 0.0376(4) -0.0197(4) 0.0071(4) 0.0154(3) Br
Br2 0.0522(5) 0.0581(5) 0.0653(5) 0.0208(4) 0.0095(4) 0.0183(4) Br
Br3 0.0532(4) 0.0704(5) 0.0376(4) 0.0030(4) 0.0137(3) 0.0203(4) Br
Br4 0.0542(5) 0.1040(7) 0.0851(7) 0.0369(5) 0.0182(5) 0.0400(6) Br
Br5 0.0828(6) 0.0569(5) 0.0557(5) -0.0039(4) 0.0351(4) 0.0096(4) Br
Br6 0.0450(4) 0.0404(4) 0.0710(5) -0.0035(3) 0.0148(4) 0.0129(4) Br
N1 0.0374(8) 0.0297(8) 0.0309(7) 0.0025(7) 0.0068(7) 0.0097(6) N
N2 0.045(1) 0.0333(8) 0.0312(7) 0.0027(8) 0.0074(6) 0.0132(7) N
C1 0.044(1) 0.0282(9) 0.0347(8) 0.0058(8) 0.0057(7) 0.0109(6) C
C2 0.0368(9) 0.0266(9) 0.0319(7) 0.0015(7) 0.0062(6) 0.0101(6) C
C3 0.0362(9) 0.0289(9) 0.0338(8) -0.0017(8) 0.0068(6) 0.0106(6) C
C4 0.045(1) 0.031(1) 0.0365(9) -0.004(1) 0.0093(8) 0.0134(7) C
C5 0.049(1) 0.0285(9) 0.0351(8) 0.0027(8) 0.0067(8) 0.0140(7) C
C6 0.042(1) 0.0299(8) 0.0320(7) 0.0037(7) 0.0057(6) 0.0127(6) C
C7 0.036(1) 0.0322(8) 0.0331(7) 0.0047(7) 0.0045(6) 0.0107(6) C
C8 0.038(1) 0.035(1) 0.0356(8) 0.008(1) 0.0055(7) 0.0099(7) C
C9 0.0401(8) 0.0324(8) 0.0307(7) 0.0030(7) 0.0050(6) 0.0105(6) C
C10 0.052(1) 0.039(1) 0.0309(7) 0.005(1) 0.0061(7) 0.0131(7) C
C11 0.064(2) 0.047(2) 0.0331(8) 0.011(2) 0.0020(8) 0.0155(9) C
C12 0.059(2) 0.051(2) 0.037(1) 0.015(2) -0.003(1) 0.013(1) C
C13 0.045(1) 0.047(2) 0.038(1) 0.010(1) -0.0015(9) 0.0099(9) C
C14 0.0374(9) 0.0361(9) 0.0338(8) 0.0037(7) 0.0026(6) 0.0096(6) C
C15 0.034(1) 0.036(1) 0.0358(9) -0.0005(8) 0.0052(6) 0.0093(7) C
C16 0.043(1) 0.0341(9) 0.0305(7) 0.0034(7) 0.0055(6) 0.0105(6) C
C17 0.050(2) 0.041(1) 0.0307(7) 0.005(1) 0.0075(7) 0.0093(7) C
C18 0.053(2) 0.041(2) 0.0323(7) 0.005(1) 0.0052(8) 0.0055(8) C
C19 0.051(2) 0.037(1) 0.0358(8) 0.001(1) 0.002(1) 0.0041(9) C
C20 0.043(1) 0.036(1) 0.0365(8) -0.0018(9) 0.0020(8) 0.0062(8) C
C21 0.038(1) 0.0336(9) 0.0329(7) 0.0014(6) 0.0032(7) 0.0087(6) C
C22 0.034(1) 0.035(1) 0.0347(8) 0.0018(6) 0.0039(6) 0.0093(7) C
C1Bz1 0.102(7) 0.100(5) 0.097(5) 0.051(4) 0.055(4) 0.052(4) C
C2Bz1 0.070(5) 0.121(5) 0.071(5) 0.043(4) 0.018(3) 0.025(4) C
C3Bz1 0.065(5) 0.080(5) 0.101(5) 0.013(4) 0.036(4) 0.017(4) C
C4Bz1 0.102(7) 0.100(5) 0.097(5) 0.051(4) 0.055(4) 0.052(4) C
C5Bz1 0.070(5) 0.121(5) 0.071(5) 0.043(4) 0.018(3) 0.025(4) C
C6Bz1 0.065(5) 0.080(5) 0.101(5) 0.013(4) 0.036(4) 0.017(4) C
C1Bz2 0.136(6) 0.172(9) 0.071(4) 0.098(6) 0.042(4) 0.060(4) C
C2Bz2 0.132(6) 0.116(7) 0.092(5) 0.071(5) -0.007(4) 0.010(5) C
C3Bz2 0.094(4) 0.092(6) 0.138(7) 0.034(4) 0.012(4) 0.054(5) C
C4Bz2 0.098(4) 0.115(6) 0.083(5) 0.051(4) 0.038(3) 0.060(4) C
C5Bz2 0.097(4) 0.090(5) 0.076(5) 0.041(4) 0.019(3) 0.034(4) C
C6Bz2 0.097(4) 0.123(5) 0.109(5) 0.051(4) 0.042(3) 0.077(4) C

# MOLECULAR GEOMETRY                                                            

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.985(6) 1_555 1_555 no
Br2 C8 1.994(6) 1_555 1_555 no
Br3 C10 1.876(7) 1_555 1_555 no
Br4 C13 1.884(7) 1_555 1_555 no
Br5 C17 1.882(6) 1_555 1_555 no
Br6 C20 1.897(6) 1_555 1_555 no
N1 C2 1.322(7) 1_555 1_555 no
N1 C9 1.368(7) 1_555 1_555 no
N2 C6 1.309(7) 1_555 1_555 no
N2 C16 1.361(7) 1_555 1_555 no
C1 C2 1.502(8) 1_555 1_555 no
C1 C5 1.550(8) 1_555 1_555 no
C1 C8 1.543(8) 1_555 1_555 no
C2 C3 1.403(8) 1_555 1_555 no
C3 C4 1.483(8) 1_555 1_555 no
C3 C15 1.359(8) 1_555 1_555 no
C4 C5 1.530(9) 1_555 1_555 no
C5 C6 1.528(8) 1_555 1_555 no
C6 C7 1.398(8) 1_555 1_555 no
C7 C8 1.493(8) 1_555 1_555 no
C7 C22 1.359(8) 1_555 1_555 no
C9 C10 1.426(8) 1_555 1_555 no
C9 C14 1.427(8) 1_555 1_555 no
C10 C11 1.373(9) 1_555 1_555 no
C11 C12 1.397(9) 1_555 1_555 no
C12 C13 1.354(9) 1_555 1_555 no
C13 C14 1.417(9) 1_555 1_555 no
C14 C15 1.430(9) 1_555 1_555 no
C16 C17 1.428(8) 1_555 1_555 no
C16 C21 1.435(8) 1_555 1_555 no
C17 C18 1.340(8) 1_555 1_555 no
C18 C19 1.394(9) 1_555 1_555 no
C19 C20 1.352(9) 1_555 1_555 no
C20 C21 1.425(8) 1_555 1_555 no
C21 C22 1.418(8) 1_555 1_555 no
C1Bz1 C2Bz1 1.364(3) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 116.0(5) 1_555 1_555 1_555 no
C6 N2 C16 116.2(5) 1_555 1_555 1_555 no
C2 C1 C5 102.3(5) 1_555 1_555 1_555 no
C2 C1 C8 111.7(5) 1_555 1_555 1_555 no
C5 C1 C8 106.6(5) 1_555 1_555 1_555 no
N1 C2 C1 123.1(5) 1_555 1_555 1_555 no
N1 C2 C3 125.0(5) 1_555 1_555 1_555 no
C1 C2 C3 111.9(5) 1_555 1_555 1_555 no
C2 C3 C4 109.8(5) 1_555 1_555 1_555 no
C2 C3 C15 119.8(5) 1_555 1_555 1_555 no
C4 C3 C15 130.4(6) 1_555 1_555 1_555 no
Br1 C4 C3 109.6(4) 1_555 1_555 1_555 no
Br1 C4 C5 111.3(4) 1_555 1_555 1_555 no
C3 C4 C5 105.0(5) 1_555 1_555 1_555 no
C1 C5 C4 106.3(5) 1_555 1_555 1_555 no
C1 C5 C6 102.0(5) 1_555 1_555 1_555 no
C4 C5 C6 111.5(5) 1_555 1_555 1_555 no
N2 C6 C5 122.7(5) 1_555 1_555 1_555 no
N2 C6 C7 125.8(5) 1_555 1_555 1_555 no
C5 C6 C7 111.5(5) 1_555 1_555 1_555 no
C6 C7 C8 110.5(5) 1_555 1_555 1_555 no
C6 C7 C22 119.6(6) 1_555 1_555 1_555 no
C8 C7 C22 129.8(6) 1_555 1_555 1_555 no
Br2 C8 C1 110.9(4) 1_555 1_555 1_555 no
Br2 C8 C7 109.9(4) 1_555 1_555 1_555 no
C1 C8 C7 104.1(5) 1_555 1_555 1_555 no
N1 C9 C10 118.1(6) 1_555 1_555 1_555 no
N1 C9 C14 123.7(5) 1_555 1_555 1_555 no
C10 C9 C14 118.2(6) 1_555 1_555 1_555 no
Br3 C10 C9 119.9(5) 1_555 1_555 1_555 no
Br3 C10 C11 119.7(5) 1_555 1_555 1_555 no
C9 C10 C11 120.4(6) 1_555 1_555 1_555 no
C10 C11 C12 120.6(6) 1_555 1_555 1_555 no
C11 C12 C13 120.9(6) 1_555 1_555 1_555 no
Br4 C13 C12 118.9(5) 1_555 1_555 1_555 no
Br4 C13 C14 120.3(5) 1_555 1_555 1_555 no
C12 C13 C14 120.7(6) 1_555 1_555 1_555 no
C9 C14 C13 119.2(6) 1_555 1_555 1_555 no
C9 C14 C15 116.9(5) 1_555 1_555 1_555 no
C13 C14 C15 123.9(6) 1_555 1_555 1_555 no
C3 C15 C14 118.5(6) 1_555 1_555 1_555 no
N2 C16 C17 119.7(5) 1_555 1_555 1_555 no
N2 C16 C21 122.5(5) 1_555 1_555 1_555 no
C17 C16 C21 117.9(5) 1_555 1_555 1_555 no
Br5 C17 C16 118.5(5) 1_555 1_555 1_555 no
Br5 C17 C18 119.9(5) 1_555 1_555 1_555 no
C16 C17 C18 121.6(6) 1_555 1_555 1_555 no
C17 C18 C19 121.4(6) 1_555 1_555 1_555 no
C18 C19 C20 119.3(6) 1_555 1_555 1_555 no
Br6 C20 C19 119.0(5) 1_555 1_555 1_555 no
Br6 C20 C21 118.3(5) 1_555 1_555 1_555 no
C19 C20 C21 122.7(6) 1_555 1_555 1_555 no
C16 C21 C20 117.2(6) 1_555 1_555 1_555 no
C16 C21 C22 118.2(5) 1_555 1_555 1_555 no
C20 C21 C22 124.7(6) 1_555 1_555 1_555 no
C7 C22 C21 117.7(6) 1_555 1_555 1_555 no
C2Bz1 C1Bz1 C6Bz1 120.0 1_555 1_555 1_555 no

data_DRB265_C22H10Br6N2,C8H10
_database_code_CSD               201126

_audit_creation_method           'RAELSPUB and manual entry'

# TEXT                                                                          

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,        
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.                   

De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014.                     

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray            
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.                        

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,             
U.S.A., 1976.                                                                   

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement          
Program, University of New South Wales, 1989.                                   
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA                                                                 

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 Br6 N2,C8 H10'
_chemical_formula_sum            'C30 H20 Br6 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         887.9

# CRYSTAL DATA                                                                  

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.107(5)
_cell_length_b                   11.121(5)
_cell_length_c                   14.410(7)
_cell_angle_alpha                74.44(4)
_cell_angle_beta                 72.35(4)
_cell_angle_gamma                79.62(3)
_cell_volume                     1478(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      15
_cell_measurement_temperature    294
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848.0
_exptl_absorpt_coefficient_mu    8.092
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.60

# EXPERIMENTAL DATA                                                             

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            5409
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_theta_max         25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA                                                               

_refine_special_details          ?
_reflns_number_total             5182
_reflns_number_gt                2676
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.096
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2676
_refine_ls_number_parameters     169
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.77
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS                                

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.9814(2) 0.1083(2) 0.7670(1) 0.0672(5) Uani Br 1.0
Br2 0.7295(2) -0.0492(2) 0.4933(2) 0.0862(6) Uani Br 1.0
Br3 0.2276(2) -0.0587(2) 0.8970(2) 0.0898(7) Uani Br 1.0
Br4 0.4654(3) 0.3346(3) 1.0550(2) 0.1078(8) Uani Br 1.0
Br5 0.8811(2) 0.6232(1) 0.4549(1) 0.0630(5) Uani Br 1.0
Br6 0.4264(2) 0.4373(2) 0.2991(1) 0.0819(6) Uani Br 1.0
N1 0.5045(11) 0.0485(10) 0.8034(9) 0.054(2) Uani N 1.0
N2 0.7891(11) 0.3633(10) 0.5160(7) 0.042(2) Uani N 1.0
C1 0.7173(14) 0.0495(12) 0.6637(10) 0.049(3) Uani C 1.0
C2 0.6290(14) 0.0861(12) 0.7559(10) 0.049(2) Uani C 1.0
C3 0.6905(14) 0.1699(13) 0.7863(9) 0.047(2) Uani C 1.0
C4 0.8262(14) 0.1994(12) 0.7113(10) 0.046(2) Uani C 1.0
C5 0.8250(13) 0.1487(12) 0.6221(10) 0.046(2) Uani C 1.0
C6 0.7579(13) 0.2469(12) 0.5486(9) 0.043(2) Uani C 1.0
C7 0.6535(14) 0.1981(12) 0.5266(10) 0.046(2) Uani C 1.0
C8 0.6393(14) 0.0656(13) 0.5847(11) 0.052(3) Uani C 1.0
C9 0.4321(15) 0.0939(14) 0.8878(11) 0.058(2) Uani C 1.0
C10 0.2987(16) 0.0547(15) 0.9385(12) 0.069(2) Uani C 1.0
C11 0.2163(17) 0.1046(17) 1.0161(12) 0.079(2) Uani C 1.0
C12 0.2714(18) 0.1829(18) 1.0528(11) 0.081(2) Uani C 1.0
C13 0.4018(17) 0.2203(17) 1.0073(10) 0.071(2) Uani C 1.0
C14 0.4867(15) 0.1766(15) 0.9220(10) 0.059(2) Uani C 1.0
C15 0.6211(15) 0.2159(14) 0.8673(10) 0.053(2) Uani C 1.0
C16 0.7192(13) 0.4440(12) 0.4507(9) 0.043(2) Uani C 1.0
C17 0.7489(14) 0.5652(13) 0.4152(9) 0.047(2) Uani C 1.0
C18 0.6834(14) 0.6493(13) 0.3464(10) 0.052(2) Uani C 1.0
C19 0.5899(15) 0.6064(14) 0.3136(9) 0.054(2) Uani C 1.0
C20 0.5560(15) 0.4896(14) 0.3478(9) 0.051(3) Uani C 1.0
C21 0.6158(14) 0.3991(13) 0.4190(9) 0.045(2) Uani C 1.0
C22 0.5838(14) 0.2755(13) 0.4594(9) 0.047(3) Uani C 1.0
C1Ox 0.8927(18) 0.4344(22) 0.1643(10) 0.147(9) Uani C 1.0
C2Ox 0.9976(19) 0.4633(18) 0.1950(14) 0.160(9) Uani C 1.0
C3Ox 1.0522(17) 0.3772(32) 0.2662(15) 0.261(9) Uani C 1.0
C4Ox 1.0013(29) 0.2635(26) 0.3059(11) 0.338(9) Uani C 1.0
C5Ox 0.8958(31) 0.2346(17) 0.2749(18) 0.329(9) Uani C 1.0
C6Ox 0.8416(19) 0.3194(27) 0.2045(18) 0.238(9) Uani C 1.0
C7Ox 0.8384(40) 0.5182(47) 0.0944(17) 0.344(9) Uani C 1.0
C8Ox 1.0486(47) 0.5759(32) 0.1560(31) 0.372(9) Uani C 1.0
HC1 0.7648 -0.0377 0.6786 0.056 Uani H 1.0
HC4 0.8331 0.2919 0.6911 0.045 Uani H 1.0
HC5 0.9199 0.1125 0.5884 0.050 Uani H 1.0
HC8 0.5389 0.0521 0.6167 0.053 Uani H 1.0
HC11 0.1173 0.0855 1.0464 0.088 Uani H 1.0
HC12 0.2140 0.2123 1.1141 0.093 Uani H 1.0
HC15 0.6624 0.2758 0.8885 0.057 Uani H 1.0
HC18 0.7043 0.7387 0.3217 0.058 Uani H 1.0
HC19 0.5463 0.6650 0.2624 0.060 Uani H 1.0
HC22 0.5120 0.2434 0.4401 0.053 Uani H 1.0
HC3Ox 1.1282 0.3980 0.2886 0.475 Uani H 1.0
HC4Ox 1.0403 0.2005 0.3576 0.605 Uani H 1.0
HC5Ox 0.8594 0.1508 0.3046 0.590 Uani H 1.0
HC6Ox 0.7656 0.2984 0.1823 0.437 Uani H 1.0
H1C7Ox 0.7642 0.4811 0.0818 0.504 Uani H 1.0
H2C7Ox 0.7970 0.5964 0.1189 0.460 Uani H 1.0
H3C7Ox 0.9139 0.5390 0.0309 0.384 Uani H 1.0
H1C8Ox 1.1234 0.5798 0.1870 0.551 Uani H 1.0
H2C8Ox 1.0885 0.5869 0.0821 0.396 Uani H 1.0
H3C8Ox 0.9716 0.6444 0.1700 0.496 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Br1 0.050(1) 0.065(1) 0.080(1) -0.0050(8) -0.0338(8) 0.0119(8) Br
Br2 0.099(2) 0.061(1) 0.110(1) 0.000(1) -0.025(1) -0.048(1) Br
Br3 0.059(1) 0.076(1) 0.127(2) -0.018(1) -0.033(1) 0.006(1) Br
Br4 0.103(2) 0.128(2) 0.109(2) 0.015(1) -0.035(1) -0.065(1) Br
Br5 0.070(1) 0.0438(9) 0.079(1) -0.0160(8) -0.0289(8) -0.0027(7) Br
Br6 0.069(1) 0.105(2) 0.085(1) -0.004(1) -0.046(1) -0.020(1) Br
N1 0.043(3) 0.038(2) 0.071(4) -0.002(2) -0.018(2) 0.006(2) N
N2 0.040(3) 0.036(2) 0.047(4) 0.001(2) -0.013(2) -0.007(2) N
C1 0.043(3) 0.032(2) 0.071(5) 0.001(2) -0.020(2) -0.007(2) C
C2 0.042(2) 0.036(2) 0.062(4) -0.001(2) -0.019(2) 0.001(2) C
C3 0.045(2) 0.042(2) 0.052(4) 0.000(2) -0.020(2) 0.001(2) C
C4 0.042(2) 0.038(3) 0.056(5) 0.000(2) -0.021(2) -0.002(2) C
C5 0.041(2) 0.034(2) 0.060(5) 0.001(2) -0.017(2) -0.007(2) C
C6 0.041(3) 0.035(2) 0.051(4) 0.002(2) -0.015(2) -0.011(2) C
C7 0.047(3) 0.037(2) 0.057(3) 0.003(2) -0.019(2) -0.017(2) C
C8 0.049(5) 0.034(2) 0.076(4) 0.003(2) -0.023(3) -0.018(2) C
C9 0.047(3) 0.051(2) 0.061(3) -0.001(2) -0.015(2) 0.012(2) C
C10 0.049(4) 0.058(3) 0.074(4) -0.001(3) -0.012(2) 0.021(3) C
C11 0.056(4) 0.078(5) 0.066(4) 0.003(3) -0.006(3) 0.025(3) C
C12 0.068(5) 0.094(5) 0.048(3) 0.009(4) -0.008(3) 0.015(2) C
C13 0.067(5) 0.085(5) 0.043(3) 0.008(3) -0.015(2) 0.005(2) C
C14 0.054(3) 0.062(3) 0.047(3) 0.003(2) -0.017(2) 0.006(2) C
C15 0.052(3) 0.056(3) 0.047(3) 0.002(2) -0.022(2) 0.000(2) C
C16 0.042(3) 0.040(2) 0.043(3) 0.002(2) -0.012(2) -0.007(2) C
C17 0.041(3) 0.042(2) 0.049(3) 0.000(2) -0.011(2) -0.001(2) C
C18 0.045(2) 0.050(2) 0.048(3) 0.001(2) -0.010(2) 0.003(2) C
C19 0.052(3) 0.059(3) 0.041(4) 0.004(2) -0.014(2) -0.003(2) C
C20 0.055(3) 0.057(3) 0.041(4) 0.006(2) -0.018(2) -0.013(2) C
C21 0.049(3) 0.046(2) 0.042(3) 0.004(2) -0.016(2) -0.014(2) C
C22 0.052(4) 0.044(2) 0.053(3) 0.005(2) -0.021(2) -0.021(2) C
C1Ox 0.129(9) 0.147(9) 0.116(9) 0.042(9) 0.029(9) -0.056(9) C
C2Ox 0.156(9) 0.135(9) 0.153(9) -0.027(9) 0.065(9) -0.089(9) C
C3Ox 0.131(9) 0.474(9) 0.138(9) 0.077(9) 0.019(9) -0.140(9) C
C4Ox 0.335(9) 0.298(9) 0.135(9) 0.238(9) 0.082(9) 0.016(9) C
C5Ox 0.448(9) 0.070(9) 0.261(9) -0.015(9) 0.217(9) -0.060(9) C
C6Ox 0.218(9) 0.258(9) 0.227(9) -0.109(9) 0.119(9) -0.184(9) C
C7Ox 0.235(9) 0.506(9) 0.115(9) 0.239(9) 0.028(9) -0.048(9) C
C8Ox 0.428(9) 0.247(9) 0.347(9) -0.214(9) 0.267(9) -0.221(9) C

# MOLECULAR GEOMETRY                                                            

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.971(13) 1_555 1_555 no
Br2 C8 1.987(14) 1_555 1_555 no
Br3 C10 1.859(19) 1_555 1_555 no
Br4 C13 1.880(19) 1_555 1_555 no
Br5 C17 1.870(14) 1_555 1_555 no
Br6 C20 1.897(14) 1_555 1_555 no
N1 C2 1.319(16) 1_555 1_555 no
N1 C9 1.387(18) 1_555 1_555 no
N2 C6 1.314(16) 1_555 1_555 no
N2 C16 1.383(15) 1_555 1_555 no
C1 C2 1.472(19) 1_555 1_555 no
C1 C5 1.563(19) 1_555 1_555 no
C1 C8 1.528(19) 1_555 1_555 no
C2 C3 1.428(19) 1_555 1_555 no
C3 C4 1.494(18) 1_555 1_555 no
C3 C15 1.345(19) 1_555 1_555 no
C4 C5 1.540(19) 1_555 1_555 no
C5 C6 1.524(17) 1_555 1_555 no
C6 C7 1.417(18) 1_555 1_555 no
C7 C8 1.495(19) 1_555 1_555 no
C7 C22 1.387(17) 1_555 1_555 no
C9 C10 1.409(20) 1_555 1_555 no
C9 C14 1.410(21) 1_555 1_555 no
C10 C11 1.361(23) 1_555 1_555 no
C11 C12 1.396(26) 1_555 1_555 no
C12 C13 1.367(23) 1_555 1_555 no
C13 C14 1.419(21) 1_555 1_555 no
C14 C15 1.426(20) 1_555 1_555 no
C16 C17 1.361(18) 1_555 1_555 no
C16 C21 1.466(18) 1_555 1_555 no
C17 C18 1.405(17) 1_555 1_555 no
C18 C19 1.378(19) 1_555 1_555 no
C19 C20 1.328(20) 1_555 1_555 no
C20 C21 1.426(17) 1_555 1_555 no
C21 C22 1.396(19) 1_555 1_555 no
C1Ox C2Ox 1.381(16) 1_555 1_555 no
C1Ox C6Ox 1.378(11) 1_555 1_555 no
C1Ox C7Ox 1.353(26) 1_555 1_555 no
C2Ox C3Ox 1.378(11) 1_555 1_555 no
C2Ox C8Ox 1.353(26) 1_555 1_555 no
C3Ox C4Ox 1.363(13) 1_555 1_555 no
C4Ox C5Ox 1.389(17) 1_555 1_555 no
C5Ox C6Ox 1.363(13) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 116.7(13) 1_555 1_555 1_555 no
C6 N2 C16 117.4(11) 1_555 1_555 1_555 no
C2 C1 C5 102.3(11) 1_555 1_555 1_555 no
C2 C1 C8 113.4(11) 1_555 1_555 1_555 no
C5 C1 C8 106.9(11) 1_555 1_555 1_555 no
N1 C2 C1 123.4(14) 1_555 1_555 1_555 no
N1 C2 C3 123.7(13) 1_555 1_555 1_555 no
C1 C2 C3 112.8(12) 1_555 1_555 1_555 no
C2 C3 C4 109.1(12) 1_555 1_555 1_555 no
C2 C3 C15 120.3(13) 1_555 1_555 1_555 no
C4 C3 C15 130.4(14) 1_555 1_555 1_555 no
Br1 C4 C3 109.4(8) 1_555 1_555 1_555 no
Br1 C4 C5 109.7(9) 1_555 1_555 1_555 no
C3 C4 C5 104.3(11) 1_555 1_555 1_555 no
C1 C5 C4 106.6(11) 1_555 1_555 1_555 no
C1 C5 C6 101.3(10) 1_555 1_555 1_555 no
C4 C5 C6 111.8(11) 1_555 1_555 1_555 no
N2 C6 C5 123.0(12) 1_555 1_555 1_555 no
N2 C6 C7 125.7(12) 1_555 1_555 1_555 no
C5 C6 C7 111.2(11) 1_555 1_555 1_555 no
C6 C7 C8 110.2(11) 1_555 1_555 1_555 no
C6 C7 C22 118.3(12) 1_555 1_555 1_555 no
C8 C7 C22 131.5(13) 1_555 1_555 1_555 no
Br2 C8 C1 111.1(9) 1_555 1_555 1_555 no
Br2 C8 C7 108.9(9) 1_555 1_555 1_555 no
C1 C8 C7 104.2(11) 1_555 1_555 1_555 no
N1 C9 C10 117.1(16) 1_555 1_555 1_555 no
N1 C9 C14 122.5(13) 1_555 1_555 1_555 no
C10 C9 C14 120.5(15) 1_555 1_555 1_555 no
Br3 C10 C9 121.1(14) 1_555 1_555 1_555 no
Br3 C10 C11 118.6(13) 1_555 1_555 1_555 no
C9 C10 C11 120.2(18) 1_555 1_555 1_555 no
C10 C11 C12 119.3(16) 1_555 1_555 1_555 no
C11 C12 C13 121.8(17) 1_555 1_555 1_555 no
Br4 C13 C12 119.8(14) 1_555 1_555 1_555 no
Br4 C13 C14 120.2(12) 1_555 1_555 1_555 no
C12 C13 C14 120.0(18) 1_555 1_555 1_555 no
C9 C14 C13 117.7(14) 1_555 1_555 1_555 no
C9 C14 C15 118.7(14) 1_555 1_555 1_555 no
C13 C14 C15 123.6(16) 1_555 1_555 1_555 no
C3 C15 C14 118.1(14) 1_555 1_555 1_555 no
N2 C16 C17 119.1(12) 1_555 1_555 1_555 no
N2 C16 C21 120.4(12) 1_555 1_555 1_555 no
C17 C16 C21 120.5(12) 1_555 1_555 1_555 no
Br5 C17 C16 120.8(10) 1_555 1_555 1_555 no
Br5 C17 C18 118.3(11) 1_555 1_555 1_555 no
C16 C17 C18 121.0(13) 1_555 1_555 1_555 no
C17 C18 C19 118.8(13) 1_555 1_555 1_555 no
C18 C19 C20 122.1(13) 1_555 1_555 1_555 no
Br6 C20 C19 119.6(10) 1_555 1_555 1_555 no
Br6 C20 C21 117.7(11) 1_555 1_555 1_555 no
C19 C20 C21 122.6(13) 1_555 1_555 1_555 no
C16 C21 C20 115.0(12) 1_555 1_555 1_555 no
C16 C21 C22 119.2(11) 1_555 1_555 1_555 no
C20 C21 C22 125.8(13) 1_555 1_555 1_555 no
C7 C22 C21 118.8(12) 1_555 1_555 1_555 no
C2Ox C1Ox C6Ox 120.3(4) 1_555 1_555 1_555 no
C2Ox C1Ox C7Ox 120.8(18) 1_555 1_555 1_555 no
C6Ox C1Ox C7Ox 118.9(19) 1_555 1_555 1_555 no
C1Ox C2Ox C3Ox 120.3(4) 1_555 1_555 1_555 no
C1Ox C2Ox C8Ox 120.8(18) 1_555 1_555 1_555 no
C3Ox C2Ox C8Ox 118.9(19) 1_555 1_555 1_555 no
C2Ox C3Ox C4Ox 119.2(7) 1_555 1_555 1_555 no
C3Ox C4Ox C5Ox 120.5(4) 1_555 1_555 1_555 no
C4Ox C5Ox C6Ox 120.5(4) 1_555 1_555 1_555 no
C1Ox C6Ox C5Ox 119.2(7) 1_555 1_555 1_555 no

data_DRB264_C22H10Br6N2,C8H10
_database_code_CSD               201127
_audit_creation_method           'RAELSPUB and manual entry'

# TEXT                                                                          

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,        
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.                   

De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014.                     

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray            
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.                        

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,             
U.S.A., 1976.                                                                   

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement          
Program, University of New South Wales, 1989.                                   
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA                                                                 

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 Br6 N2,C8 H10'
_chemical_formula_sum            'C30 H20 Br6 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         887.9

# CRYSTAL DATA                                                                  

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.596(5)
_cell_length_b                   12.682(6)
_cell_length_c                   13.545(7)
_cell_angle_alpha                107.47(3)
_cell_angle_beta                 96.61(3)
_cell_angle_gamma                106.84(2)
_cell_volume                     1468(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      9
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848.0
_exptl_absorpt_coefficient_mu    8.151
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.46

# EXPERIMENTAL DATA                                                             

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            4282
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_theta_max         23
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA                                                               

_refine_special_details          ?
_reflns_number_total             4076
_reflns_number_gt                2481
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_ref         0.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2481
_refine_ls_number_parameters     167
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS                                

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.4204(1) -0.0701(1) 0.3519(1) 0.0625(4) Uani Br 1.0
Br2 1.0830(1) 0.0345(1) 0.3240(1) 0.0714(5) Uani Br 1.0
Br3 0.8126(2) 0.1585(2) -0.0528(1) 0.0831(5) Uani Br 1.0
Br4 0.2109(2) 0.2065(2) 0.1073(2) 0.1187(8) Uani Br 1.0
Br5 0.7926(2) 0.3957(2) 0.7552(1) 0.0952(6) Uani Br 1.0
Br6 1.3538(1) 0.5649(1) 0.5430(1) 0.0767(5) Uani Br 1.0
N1 0.7091(9) 0.1030(8) 0.1329(7) 0.049(1) Uani N 1.0
N2 0.8411(9) 0.2618(8) 0.5445(7) 0.049(1) Uani N 1.0
C1 0.7828(11) 0.0420(10) 0.2827(9) 0.045(1) Uani C 1.0
C2 0.6841(11) 0.0834(10) 0.2202(8) 0.045(1) Uani C 1.0
C3 0.5644(11) 0.1006(10) 0.2667(9) 0.046(1) Uani C 1.0
C4 0.5763(11) 0.0790(10) 0.3690(9) 0.046(1) Uani C 1.0
C5 0.7336(11) 0.0702(10) 0.3906(8) 0.045(1) Uani C 1.0
C6 0.8476(11) 0.1919(10) 0.4549(9) 0.046(1) Uani C 1.0
C7 0.9701(11) 0.2182(10) 0.4018(9) 0.046(1) Uani C 1.0
C8 0.9433(11) 0.1181(10) 0.3025(9) 0.047(1) Uani C 1.0
C9 0.6109(12) 0.1400(10) 0.0848(9) 0.052(1) Uani C 1.0
C10 0.6389(13) 0.1685(11) -0.0080(10) 0.060(1) Uani C 1.0
C11 0.5407(14) 0.2024(12) -0.0613(10) 0.067(2) Uani C 1.0
C12 0.4122(14) 0.2109(11) -0.0251(10) 0.065(2) Uani C 1.0
C13 0.3852(12) 0.1881(11) 0.0624(10) 0.058(2) Uani C 1.0
C14 0.4809(12) 0.1541(10) 0.1218(9) 0.052(1) Uani C 1.0
C15 0.4616(11) 0.1335(10) 0.2161(9) 0.049(1) Uani C 1.0
C16 0.9506(12) 0.3664(10) 0.5885(9) 0.051(2) Uani C 1.0
C17 0.9498(13) 0.4456(11) 0.6889(9) 0.058(2) Uani C 1.0
C18 1.0542(13) 0.5508(11) 0.7373(10) 0.063(2) Uani C 1.0
C19 1.1776(13) 0.5854(11) 0.6921(10) 0.061(2) Uani C 1.0
C20 1.1843(12) 0.5158(11) 0.5989(10) 0.056(2) Uani C 1.0
C21 1.0766(11) 0.4041(10) 0.5452(9) 0.051(2) Uani C 1.0
C22 1.0801(11) 0.3233(10) 0.4459(9) 0.049(1) Uani C 1.0
C1Px 0.3371(8) 0.3168(7) 0.6810(8) 0.066(4) Uani C 1.0
C2Px 0.4233(10) 0.4223(8) 0.7593(8) 0.076(5) Uani C 1.0
C3Px 0.3761(11) 0.4650(8) 0.8509(7) 0.084(6) Uani C 1.0
C4Px 0.2414(9) 0.4035(7) 0.8666(9) 0.082(4) Uani C 1.0
C5Px 0.1552(10) 0.2980(9) 0.7883(8) 0.076(4) Uani C 1.0
C6Px 0.2023(9) 0.2552(8) 0.6967(7) 0.069(4) Uani C 1.0
C7Px 0.3888(11) 0.2699(9) 0.5807(9) 0.081(5) Uani C 1.0
C8Px 0.1897(13) 0.4503(10) 0.9669(10) 0.113(8) Uani C 1.0
HC1 0.7667 -0.0435 0.2486 0.047 Uani H 1.0
HC4 0.5675 0.1457 0.4271 0.048 Uani H 1.0
HC5 0.7362 0.0109 0.4248 0.047 Uani H 1.0
HC8 0.9598 0.1473 0.2425 0.049 Uani H 1.0
HC11 0.5605 0.2212 -0.1261 0.076 Uani H 1.0
HC12 0.3395 0.2343 -0.0652 0.072 Uani H 1.0
HC15 0.3736 0.1428 0.2462 0.051 Uani H 1.0
HC18 1.0456 0.6052 0.8053 0.070 Uani H 1.0
HC19 1.2599 0.6624 0.7303 0.066 Uani H 1.0
HC22 1.1636 0.3451 0.4098 0.052 Uani H 1.0
HC2Px 0.5213 0.4684 0.7496 0.094 Uani H 1.0
HC3Px 0.4405 0.5417 0.9066 0.108 Uani H 1.0
HC5Px 0.0571 0.2519 0.7980 0.094 Uani H 1.0
HC6Px 0.1380 0.1786 0.6410 0.083 Uani H 1.0
H1C7Px 0.3376 0.2875 0.5221 0.088 Uani H 1.0
H2C7Px 0.4992 0.3084 0.5932 0.094 Uani H 1.0
H3C7Px 0.3636 0.1829 0.5605 0.090 Uani H 1.0
H1C8Px 0.2535 0.4458 1.0282 0.126 Uani H 1.0
H2C8Px 0.1981 0.5341 0.9800 0.130 Uani H 1.0
H3C8Px 0.0834 0.4021 0.9588 0.124 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Br1 0.0488(7) 0.0653(9) 0.0705(9) 0.0074(6) 0.0141(6) 0.0312(7) Br
Br2 0.0498(7) 0.064(1) 0.098(1) 0.0286(7) 0.0183(7) 0.0168(8) Br
Br3 0.0654(9) 0.118(1) 0.071(1) 0.0239(8) 0.0281(7) 0.0424(9) Br
Br4 0.089(1) 0.176(2) 0.166(2) 0.090(1) 0.060(1) 0.109(2) Br
Br5 0.076(1) 0.106(1) 0.074(1) 0.0123(9) 0.0339(8) 0.0025(9) Br
Br6 0.0530(8) 0.0564(9) 0.116(1) 0.0091(6) 0.0242(7) 0.0312(9) Br
N1 0.045(2) 0.049(2) 0.054(2) 0.015(1) 0.014(1) 0.018(1) N
N2 0.044(2) 0.047(2) 0.054(2) 0.016(1) 0.013(1) 0.015(1) N
C1 0.037(2) 0.043(2) 0.055(2) 0.014(1) 0.013(1) 0.016(1) C
C2 0.039(2) 0.044(2) 0.054(2) 0.014(1) 0.013(1) 0.016(1) C
C3 0.037(2) 0.043(2) 0.057(2) 0.014(1) 0.012(1) 0.017(1) C
C4 0.038(2) 0.045(2) 0.057(2) 0.014(1) 0.015(1) 0.018(2) C
C5 0.038(2) 0.044(2) 0.054(2) 0.014(1) 0.013(1) 0.018(1) C
C6 0.039(1) 0.044(2) 0.054(2) 0.014(1) 0.012(1) 0.016(1) C
C7 0.037(2) 0.043(2) 0.058(2) 0.013(1) 0.012(1) 0.017(1) C
C8 0.037(2) 0.045(2) 0.058(2) 0.014(1) 0.015(1) 0.017(1) C
C9 0.049(2) 0.050(2) 0.056(2) 0.015(1) 0.010(1) 0.020(2) C
C10 0.063(3) 0.060(3) 0.058(2) 0.017(3) 0.011(2) 0.024(2) C
C11 0.072(4) 0.063(4) 0.063(3) 0.017(4) 0.004(2) 0.028(3) C
C12 0.065(4) 0.056(3) 0.070(3) 0.016(3) -0.003(2) 0.025(3) C
C13 0.051(3) 0.049(3) 0.070(3) 0.015(3) 0.000(2) 0.021(2) C
C14 0.045(2) 0.046(2) 0.062(2) 0.014(2) 0.006(1) 0.019(2) C
C15 0.038(2) 0.044(2) 0.062(2) 0.014(2) 0.009(1) 0.017(1) C
C16 0.046(2) 0.047(2) 0.057(2) 0.016(1) 0.009(1) 0.013(1) C
C17 0.056(3) 0.053(2) 0.058(3) 0.020(2) 0.009(2) 0.010(2) C
C18 0.060(4) 0.053(2) 0.064(3) 0.020(2) 0.003(2) 0.007(2) C
C19 0.052(3) 0.047(2) 0.072(4) 0.016(2) -0.001(3) 0.010(2) C
C20 0.044(2) 0.044(2) 0.072(4) 0.014(2) 0.003(2) 0.014(2) C
C21 0.041(2) 0.044(2) 0.063(3) 0.014(1) 0.007(2) 0.015(1) C
C22 0.037(2) 0.044(2) 0.064(2) 0.013(1) 0.011(1) 0.018(1) C
C1Px 0.064(6) 0.063(5) 0.081(5) 0.028(5) 0.014(4) 0.034(4) C
C2Px 0.068(6) 0.068(7) 0.091(5) 0.020(6) 0.012(3) 0.033(4) C
C3Px 0.090(8) 0.070(8) 0.087(6) 0.025(5) 0.011(4) 0.025(5) C
C4Px 0.093(7) 0.081(6) 0.085(6) 0.042(5) 0.024(4) 0.035(4) C
C5Px 0.072(7) 0.078(5) 0.093(6) 0.032(4) 0.024(4) 0.043(4) C
C6Px 0.065(7) 0.063(5) 0.085(5) 0.024(4) 0.013(4) 0.034(4) C
C7Px 0.087(6) 0.084(6) 0.090(5) 0.043(6) 0.028(5) 0.041(4) C
C8Px 0.147(9) 0.121(9) 0.098(7) 0.072(9) 0.049(7) 0.042(7) C

# MOLECULAR GEOMETRY                                                            

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.971(11) 1_555 1_555 no
Br2 C8 1.981(11) 1_555 1_555 no
Br3 C10 1.863(12) 1_555 1_555 no
Br4 C13 1.897(12) 1_555 1_555 no
Br5 C17 1.892(12) 1_555 1_555 no
Br6 C20 1.894(12) 1_555 1_555 no
N1 C2 1.314(13) 1_555 1_555 no
N1 C9 1.353(14) 1_555 1_555 no
N2 C6 1.291(13) 1_555 1_555 no
N2 C16 1.338(13) 1_555 1_555 no
C1 C2 1.503(15) 1_555 1_555 no
C1 C5 1.558(14) 1_555 1_555 no
C1 C8 1.504(14) 1_555 1_555 no
C2 C3 1.412(14) 1_555 1_555 no
C3 C4 1.490(15) 1_555 1_555 no
C3 C15 1.368(15) 1_555 1_555 no
C4 C5 1.546(14) 1_555 1_555 no
C5 C6 1.527(14) 1_555 1_555 no
C6 C7 1.456(14) 1_555 1_555 no
C7 C8 1.481(14) 1_555 1_555 no
C7 C22 1.346(14) 1_555 1_555 no
C9 C10 1.441(16) 1_555 1_555 no
C9 C14 1.435(15) 1_555 1_555 no
C10 C11 1.364(16) 1_555 1_555 no
C11 C12 1.400(17) 1_555 1_555 no
C12 C13 1.337(17) 1_555 1_555 no
C13 C14 1.394(16) 1_555 1_555 no
C14 C15 1.401(15) 1_555 1_555 no
C16 C17 1.430(15) 1_555 1_555 no
C16 C21 1.426(15) 1_555 1_555 no
C17 C18 1.328(16) 1_555 1_555 no
C18 C19 1.414(17) 1_555 1_555 no
C19 C20 1.326(16) 1_555 1_555 no
C20 C21 1.401(15) 1_555 1_555 no
C21 C22 1.436(15) 1_555 1_555 no
C1Px C2Px 1.380(8) 1_555 1_555 no
C1Px C6Px 1.380(8) 1_555 1_555 no
C1Px C7Px 1.512(14) 1_555 1_555 no
C2Px C3Px 1.380(12) 1_555 1_555 no
C3Px C4Px 1.380(8) 1_555 1_555 no
C4Px C5Px 1.380(8) 1_555 1_555 no
C4Px C8Px 1.512(14) 1_555 1_555 no
C5Px C6Px 1.380(12) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 116.8(9) 1_555 1_555 1_555 no
C6 N2 C16 117.7(9) 1_555 1_555 1_555 no
C2 C1 C5 101.3(8) 1_555 1_555 1_555 no
C2 C1 C8 109.8(9) 1_555 1_555 1_555 no
C5 C1 C8 107.8(8) 1_555 1_555 1_555 no
N1 C2 C1 123.2(9) 1_555 1_555 1_555 no
N1 C2 C3 124.2(10) 1_555 1_555 1_555 no
C1 C2 C3 112.7(10) 1_555 1_555 1_555 no
C2 C3 C4 109.9(9) 1_555 1_555 1_555 no
C2 C3 C15 119.2(11) 1_555 1_555 1_555 no
C4 C3 C15 130.9(10) 1_555 1_555 1_555 no
Br1 C4 C3 109.5(7) 1_555 1_555 1_555 no
Br1 C4 C5 110.9(7) 1_555 1_555 1_555 no
C3 C4 C5 104.0(8) 1_555 1_555 1_555 no
C1 C5 C4 107.4(8) 1_555 1_555 1_555 no
C1 C5 C6 102.1(8) 1_555 1_555 1_555 no
C4 C5 C6 109.8(9) 1_555 1_555 1_555 no
N2 C6 C5 126.2(9) 1_555 1_555 1_555 no
N2 C6 C7 123.8(10) 1_555 1_555 1_555 no
C5 C6 C7 110.0(9) 1_555 1_555 1_555 no
C6 C7 C8 109.5(9) 1_555 1_555 1_555 no
C6 C7 C22 118.5(10) 1_555 1_555 1_555 no
C8 C7 C22 132.0(10) 1_555 1_555 1_555 no
Br2 C8 C1 112.2(8) 1_555 1_555 1_555 no
Br2 C8 C7 108.3(7) 1_555 1_555 1_555 no
C1 C8 C7 105.8(8) 1_555 1_555 1_555 no
N1 C9 C10 118.4(10) 1_555 1_555 1_555 no
N1 C9 C14 123.7(11) 1_555 1_555 1_555 no
C10 C9 C14 117.8(11) 1_555 1_555 1_555 no
Br3 C10 C9 118.4(9) 1_555 1_555 1_555 no
Br3 C10 C11 120.9(10) 1_555 1_555 1_555 no
C9 C10 C11 120.7(12) 1_555 1_555 1_555 no
C10 C11 C12 119.8(12) 1_555 1_555 1_555 no
C11 C12 C13 120.9(12) 1_555 1_555 1_555 no
Br4 C13 C12 117.7(9) 1_555 1_555 1_555 no
Br4 C13 C14 119.6(10) 1_555 1_555 1_555 no
C12 C13 C14 122.7(12) 1_555 1_555 1_555 no
C9 C14 C13 118.0(11) 1_555 1_555 1_555 no
C9 C14 C15 116.7(10) 1_555 1_555 1_555 no
C13 C14 C15 125.3(11) 1_555 1_555 1_555 no
C3 C15 C14 119.3(10) 1_555 1_555 1_555 no
N2 C16 C17 119.7(10) 1_555 1_555 1_555 no
N2 C16 C21 124.5(10) 1_555 1_555 1_555 no
C17 C16 C21 115.8(10) 1_555 1_555 1_555 no
Br5 C17 C16 117.7(9) 1_555 1_555 1_555 no
Br5 C17 C18 119.2(9) 1_555 1_555 1_555 no
C16 C17 C18 123.1(12) 1_555 1_555 1_555 no
C17 C18 C19 119.6(11) 1_555 1_555 1_555 no
C18 C19 C20 120.0(11) 1_555 1_555 1_555 no
Br6 C20 C19 118.3(9) 1_555 1_555 1_555 no
Br6 C20 C21 119.3(9) 1_555 1_555 1_555 no
C19 C20 C21 122.2(11) 1_555 1_555 1_555 no
C16 C21 C20 119.2(11) 1_555 1_555 1_555 no
C16 C21 C22 116.0(10) 1_555 1_555 1_555 no
C20 C21 C22 124.8(10) 1_555 1_555 1_555 no
C7 C22 C21 119.4(10) 1_555 1_555 1_555 no
C2Px C1Px C6Px 118.2(10) 1_555 1_555 1_555 no
C2Px C1Px C7Px 120.9(5) 1_555 1_555 1_555 no
C6Px C1Px C7Px 120.9(5) 1_555 1_555 1_555 no
C1Px C2Px C3Px 120.9(5) 1_555 1_555 1_555 no
C2Px C3Px C4Px 120.9(5) 1_555 1_555 1_555 no
C3Px C4Px C5Px 118.2(10) 1_555 1_555 1_555 no
C3Px C4Px C8Px 120.9(5) 1_555 1_555 1_555 no
C5Px C4Px C8Px 120.9(5) 1_555 1_555 1_555 no
C4Px C5Px C6Px 120.9(5) 1_555 1_555 1_555 no
C1Px C6Px C5Px 120.9(5) 1_555 1_555 1_555 no

data_DRB268_C22H10Br6N2
_database_code_CSD               201128
_audit_creation_method           'RAELSPUB and manual entry'

# TEXT                                                                          

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,        
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.                   

De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014.                     

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray            
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.                        

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,             
U.S.A., 1976.                                                                   

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement          
Program, University of New South Wales, 1989.                                   
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA                                                                 

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 Br6 N2'
_chemical_formula_sum            'C22 H10 Br6 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         781.8

# CRYSTAL DATA                                                                  

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   9.212(5)
_cell_length_b                   15.384(6)
_cell_length_c                   17.735(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.75(2)
_cell_angle_gamma                90
_cell_volume                     2334(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      10
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464.0
_exptl_absorpt_coefficient_mu    10.233
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.37

# EXPERIMENTAL DATA                                                             

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            3908
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_theta_max         24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA                                                               

_refine_special_details          ?
_reflns_number_total             3656
_reflns_number_gt                1727
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_ref         0.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         1727
_refine_ls_number_parameters     141
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.37
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS                                

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.7653(3) 0.8557(2) 0.8073(1) 0.1012(8) Uani Br 1.0
Br2 0.1447(2) 0.6977(1) 0.6899(1) 0.0734(6) Uani Br 1.0
Br3 0.1780(2) 0.9246(1) 0.3767(1) 0.0739(6) Uani Br 1.0
Br4 0.9372(2) 0.8813(1) 0.4968(1) 0.0843(7) Uani Br 1.0
Br5 0.8725(2) 0.4472(1) 0.7442(2) 0.1022(8) Uani Br 1.0
Br6 0.1833(2) 0.3983(1) 0.4577(1) 0.0894(7) Uani Br 1.0
N1 0.3930(13) 0.8521(7) 0.5369(8) 0.048(2) Uani N 1.0
N2 0.6117(14) 0.5772(8) 0.6947(8) 0.054(2) Uani N 1.0
C1 0.4036(18) 0.7826(9) 0.6646(9) 0.051(2) Uani C 1.0
C2 0.4745(17) 0.8189(9) 0.6083(9) 0.047(2) Uani C 1.0
C3 0.6401(17) 0.8087(9) 0.6410(9) 0.047(2) Uani C 1.0
C4 0.6859(17) 0.7675(9) 0.7219(9) 0.052(2) Uani C 1.0
C5 0.5355(17) 0.7261(9) 0.7219(9) 0.052(2) Uani C 1.0
C6 0.5077(17) 0.6399(9) 0.6790(9) 0.051(2) Uani C 1.0
C7 0.3551(17) 0.6358(9) 0.6194(9) 0.051(2) Uani C 1.0
C8 0.2698(17) 0.7180(9) 0.6217(9) 0.053(3) Uani C 1.0
C9 0.4786(17) 0.8802(8) 0.4916(9) 0.048(2) Uani C 1.0
C10 0.3981(18) 0.9148(9) 0.4147(10) 0.052(2) Uani C 1.0
C11 0.4755(18) 0.9420(9) 0.3672(9) 0.056(2) Uani C 1.0
C12 0.6383(19) 0.9323(9) 0.3921(10) 0.055(2) Uani C 1.0
C13 0.7205(18) 0.8978(9) 0.4655(10) 0.052(2) Uani C 1.0
C14 0.6447(17) 0.8710(9) 0.5202(9) 0.047(2) Uani C 1.0
C15 0.7249(17) 0.8348(9) 0.5982(9) 0.048(2) Uani C 1.0
C16 0.5662(18) 0.5043(10) 0.6473(10) 0.057(3) Uani C 1.0
C17 0.6719(19) 0.4347(10) 0.6614(11) 0.066(4) Uani C 1.0
C18 0.6376(21) 0.3632(10) 0.6155(12) 0.074(6) Uani C 1.0
C19 0.4904(21) 0.3529(10) 0.5552(11) 0.074(6) Uani C 1.0
C20 0.3833(19) 0.4169(10) 0.5412(11) 0.065(5) Uani C 1.0
C21 0.4144(18) 0.4956(9) 0.5843(10) 0.057(3) Uani C 1.0
C22 0.3068(17) 0.5628(9) 0.5717(10) 0.054(3) Uani C 1.0
HC1 0.3707 0.8292 0.6943 0.057 Uani H 1.0
HC4 0.7671 0.7219 0.7285 0.054 Uani H 1.0
HC5 0.5324 0.7221 0.7776 0.058 Uani H 1.0
HC8 0.2033 0.7382 0.5659 0.054 Uani H 1.0
HC11 0.4158 0.9695 0.3135 0.062 Uani H 1.0
HC12 0.6930 0.9508 0.3554 0.061 Uani H 1.0
HC15 0.8413 0.8291 0.6204 0.051 Uani H 1.0
HC18 0.7183 0.3167 0.6245 0.084 Uani H 1.0
HC19 0.4639 0.2982 0.5224 0.083 Uani H 1.0
HC22 0.1988 0.5583 0.5297 0.057 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Br1 0.117(2) 0.106(2) 0.086(2) -0.051(1) 0.043(1) -0.030(1) Br
Br2 0.058(1) 0.088(1) 0.086(2) -0.007(1) 0.041(1) 0.005(1) Br
Br3 0.066(1) 0.084(1) 0.076(1) 0.013(1) 0.031(1) 0.004(1) Br
Br4 0.066(1) 0.085(1) 0.124(2) -0.003(1) 0.061(1) 0.005(1) Br
Br5 0.062(1) 0.080(2) 0.139(2) 0.015(1) 0.008(1) -0.004(1) Br
Br6 0.079(1) 0.092(2) 0.092(2) -0.028(1) 0.025(1) -0.028(1) Br
N1 0.055(3) 0.042(2) 0.057(3) -0.002(2) 0.032(2) -0.004(2) N
N2 0.056(3) 0.045(2) 0.066(4) -0.004(2) 0.028(3) 0.002(3) N
C1 0.062(3) 0.046(2) 0.059(4) -0.003(2) 0.038(3) -0.004(2) C
C2 0.056(3) 0.042(2) 0.054(3) -0.002(2) 0.033(3) -0.005(2) C
C3 0.056(3) 0.042(2) 0.053(4) -0.003(2) 0.030(3) -0.005(2) C
C4 0.062(3) 0.047(2) 0.054(4) -0.007(2) 0.028(3) -0.002(2) C
C5 0.063(4) 0.049(2) 0.054(4) -0.007(2) 0.032(3) -0.003(2) C
C6 0.056(3) 0.045(2) 0.058(3) -0.004(2) 0.029(3) -0.001(2) C
C7 0.055(3) 0.045(2) 0.059(4) -0.004(2) 0.029(3) -0.001(2) C
C8 0.057(3) 0.047(2) 0.064(5) -0.002(2) 0.035(3) 0.001(3) C
C9 0.056(3) 0.042(2) 0.053(3) -0.003(2) 0.030(2) -0.004(2) C
C10 0.060(3) 0.047(2) 0.056(3) -0.007(2) 0.027(3) -0.001(2) C
C11 0.067(5) 0.052(3) 0.054(3) -0.010(3) 0.029(3) -0.002(2) C
C12 0.069(5) 0.052(3) 0.057(3) -0.007(3) 0.037(4) -0.004(3) C
C13 0.062(3) 0.047(3) 0.059(4) -0.003(2) 0.038(4) -0.004(2) C
C14 0.056(3) 0.042(2) 0.054(3) -0.002(2) 0.032(3) -0.005(2) C
C15 0.055(3) 0.042(2) 0.056(3) -0.002(2) 0.031(3) -0.004(2) C
C16 0.059(3) 0.043(2) 0.074(4) -0.003(2) 0.031(3) 0.001(3) C
C17 0.064(4) 0.043(3) 0.096(7) 0.000(2) 0.036(4) 0.005(3) C
C18 0.078(7) 0.041(3) 0.112(9) 0.001(3) 0.045(7) 0.001(3) C
C19 0.087(9) 0.041(3) 0.100(9) -0.005(2) 0.043(7) -0.006(2) C
C20 0.078(6) 0.042(3) 0.080(7) -0.008(3) 0.033(5) -0.005(3) C
C21 0.064(3) 0.042(2) 0.069(5) -0.005(2) 0.029(3) -0.002(2) C
C22 0.059(3) 0.044(2) 0.062(5) -0.006(2) 0.027(3) 0.000(3) C

# MOLECULAR GEOMETRY                                                            

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.961(15) 1_555 1_555 no
Br2 C8 1.981(14) 1_555 1_555 no
Br3 C10 1.891(15) 1_555 1_555 no
Br4 C13 1.880(15) 1_555 1_555 no
Br5 C17 1.896(17) 1_555 1_555 no
Br6 C20 1.910(17) 1_555 1_555 no
N1 C2 1.313(17) 1_555 1_555 no
N1 C9 1.387(17) 1_555 1_555 no
N2 C6 1.315(16) 1_555 1_555 no
N2 C16 1.370(17) 1_555 1_555 no
C1 C2 1.489(19) 1_555 1_555 no
C1 C5 1.533(19) 1_555 1_555 no
C1 C8 1.547(19) 1_555 1_555 no
C2 C3 1.425(19) 1_555 1_555 no
C3 C4 1.478(19) 1_555 1_555 no
C3 C15 1.339(18) 1_555 1_555 no
C4 C5 1.526(18) 1_555 1_555 no
C5 C6 1.502(19) 1_555 1_555 no
C6 C7 1.413(19) 1_555 1_555 no
C7 C8 1.497(18) 1_555 1_555 no
C7 C22 1.377(19) 1_555 1_555 no
C9 C10 1.394(19) 1_555 1_555 no
C9 C14 1.430(19) 1_555 1_555 no
C10 C11 1.356(18) 1_555 1_555 no
C11 C12 1.405(20) 1_555 1_555 no
C12 C13 1.350(20) 1_555 1_555 no
C13 C14 1.449(18) 1_555 1_555 no
C14 C15 1.418(18) 1_555 1_555 no
C16 C17 1.406(19) 1_555 1_555 no
C16 C21 1.436(19) 1_555 1_555 no
C17 C18 1.336(21) 1_555 1_555 no
C18 C19 1.389(22) 1_555 1_555 no
C19 C20 1.351(21) 1_555 1_555 no
C20 C21 1.404(20) 1_555 1_555 no
C21 C22 1.392(19) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 115.8(12) 1_555 1_555 1_555 no
C6 N2 C16 116.0(13) 1_555 1_555 1_555 no
C2 C1 C5 102.7(12) 1_555 1_555 1_555 no
C2 C1 C8 112.2(12) 1_555 1_555 1_555 no
C5 C1 C8 104.6(11) 1_555 1_555 1_555 no
N1 C2 C1 123.8(14) 1_555 1_555 1_555 no
N1 C2 C3 125.4(13) 1_555 1_555 1_555 no
C1 C2 C3 110.8(14) 1_555 1_555 1_555 no
C2 C3 C4 108.7(13) 1_555 1_555 1_555 no
C2 C3 C15 119.8(14) 1_555 1_555 1_555 no
C4 C3 C15 131.5(14) 1_555 1_555 1_555 no
Br1 C4 C3 110.1(10) 1_555 1_555 1_555 no
Br1 C4 C5 111.6(10) 1_555 1_555 1_555 no
C3 C4 C5 104.3(12) 1_555 1_555 1_555 no
C1 C5 C4 105.0(12) 1_555 1_555 1_555 no
C1 C5 C6 102.8(12) 1_555 1_555 1_555 no
C4 C5 C6 110.7(12) 1_555 1_555 1_555 no
N2 C6 C5 124.5(14) 1_555 1_555 1_555 no
N2 C6 C7 124.8(14) 1_555 1_555 1_555 no
C5 C6 C7 110.7(13) 1_555 1_555 1_555 no
C6 C7 C8 109.2(13) 1_555 1_555 1_555 no
C6 C7 C22 120.1(14) 1_555 1_555 1_555 no
C8 C7 C22 130.7(14) 1_555 1_555 1_555 no
Br2 C8 C1 109.8(10) 1_555 1_555 1_555 no
Br2 C8 C7 108.3(10) 1_555 1_555 1_555 no
C1 C8 C7 103.0(12) 1_555 1_555 1_555 no
N1 C9 C10 118.4(14) 1_555 1_555 1_555 no
N1 C9 C14 121.8(14) 1_555 1_555 1_555 no
C10 C9 C14 119.7(13) 1_555 1_555 1_555 no
Br3 C10 C9 119.4(11) 1_555 1_555 1_555 no
Br3 C10 C11 119.7(12) 1_555 1_555 1_555 no
C9 C10 C11 120.9(15) 1_555 1_555 1_555 no
C10 C11 C12 121.2(15) 1_555 1_555 1_555 no
C11 C12 C13 119.8(14) 1_555 1_555 1_555 no
Br4 C13 C12 119.5(11) 1_555 1_555 1_555 no
Br4 C13 C14 119.1(12) 1_555 1_555 1_555 no
C12 C13 C14 121.4(14) 1_555 1_555 1_555 no
C9 C14 C13 116.9(14) 1_555 1_555 1_555 no
C9 C14 C15 119.2(13) 1_555 1_555 1_555 no
C13 C14 C15 123.9(14) 1_555 1_555 1_555 no
C3 C15 C14 118.0(14) 1_555 1_555 1_555 no
N2 C16 C17 118.6(15) 1_555 1_555 1_555 no
N2 C16 C21 122.8(14) 1_555 1_555 1_555 no
C17 C16 C21 118.6(15) 1_555 1_555 1_555 no
Br5 C17 C16 118.2(12) 1_555 1_555 1_555 no
Br5 C17 C18 119.9(13) 1_555 1_555 1_555 no
C16 C17 C18 121.8(17) 1_555 1_555 1_555 no
C17 C18 C19 120.4(16) 1_555 1_555 1_555 no
C18 C19 C20 119.8(16) 1_555 1_555 1_555 no
Br6 C20 C19 117.6(13) 1_555 1_555 1_555 no
Br6 C20 C21 119.7(12) 1_555 1_555 1_555 no
C19 C20 C21 122.7(16) 1_555 1_555 1_555 no
C16 C21 C20 116.6(15) 1_555 1_555 1_555 no
C16 C21 C22 119.1(14) 1_555 1_555 1_555 no
C20 C21 C22 124.3(15) 1_555 1_555 1_555 no
C7 C22 C21 117.2(14) 1_555 1_555 1_555 no

data_DRB261_C22H10Br6N2,C7H8
_database_code_CSD               201129
_audit_creation_method           'RAELSPUB and manual entry'

# TEXT                                                                          

_publ_section_abstract           ?
_publ_section_comment            ?
_publ_section_acknowledgements   ?
_publ_section_references         
; 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,        
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.                   

De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014.                     

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray            
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.                        

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,             
U.S.A., 1976.                                                                   

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement          
Program, University of New South Wales, 1989.                                   
;

_publ_section_figure_captions    ?
_publ_section_exptl_prep         ?
_publ_section_exptl_refinement   ?
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA                                                                 

_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 Br6 N2,C7 H8'
_chemical_formula_sum            'C29 H18 Br6 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         873.9

# CRYSTAL DATA                                                                  

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.384(5)
_cell_length_b                   12.901(6)
_cell_length_c                   13.415(7)
_cell_angle_alpha                103.57(2)
_cell_angle_beta                 100.24(3)
_cell_angle_gamma                109.04(2)
_cell_volume                     1434(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      16
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832.0
_exptl_absorpt_coefficient_mu    8.340
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.43

# EXPERIMENTAL DATA                                                             

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            5254
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_theta_max         25
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA                                                               

_refine_special_details          ?
_reflns_number_total             5021
_reflns_number_gt                2545
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2545
_refine_ls_number_parameters     168
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS                                

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.4439(2) -0.0878(1) 0.3549(1) 0.0758(6) Uani Br 1.0
Br2 1.1330(2) 0.0656(2) 0.3652(1) 0.0839(6) Uani Br 1.0
Br3 0.8241(2) 0.1695(2) -0.0479(1) 0.0882(6) Uani Br 1.0
Br4 0.1933(2) 0.1757(2) 0.0884(2) 0.1142(8) Uani Br 1.0
Br5 0.7765(2) 0.4007(2) 0.7318(2) 0.1019(7) Uani Br 1.0
Br6 1.3944(2) 0.5907(2) 0.5645(2) 0.0966(7) Uani Br 1.0
N1 0.7284(12) 0.1086(9) 0.1397(8) 0.053(2) Uani N 1.0
N2 0.8547(13) 0.2673(10) 0.5450(8) 0.058(3) Uani N 1.0
C1 0.8155(16) 0.0549(12) 0.3001(10) 0.057(3) Uani C 1.0
C2 0.7034(15) 0.0855(12) 0.2281(10) 0.053(2) Uani C 1.0
C3 0.5769(15) 0.0905(12) 0.2681(10) 0.055(3) Uani C 1.0
C4 0.5927(16) 0.0686(12) 0.3737(10) 0.058(3) Uani C 1.0
C5 0.7660(16) 0.0797(12) 0.4071(10) 0.058(3) Uani C 1.0
C6 0.8730(16) 0.2019(12) 0.4647(10) 0.056(3) Uani C 1.0
C7 1.0015(15) 0.2365(13) 0.4205(10) 0.057(2) Uani C 1.0
C8 0.9837(15) 0.1396(12) 0.3267(10) 0.058(3) Uani C 1.0
C9 0.6186(15) 0.1380(12) 0.0856(10) 0.054(2) Uani C 1.0
C10 0.6451(16) 0.1689(12) -0.0074(10) 0.057(2) Uani C 1.0
C11 0.5347(16) 0.1996(12) -0.0672(10) 0.062(2) Uani C 1.0
C12 0.4045(17) 0.2016(13) -0.0368(10) 0.065(2) Uani C 1.0
C13 0.3753(15) 0.1722(12) 0.0528(11) 0.063(2) Uani C 1.0
C14 0.4816(15) 0.1396(12) 0.1151(10) 0.057(2) Uani C 1.0
C15 0.4634(15) 0.1153(12) 0.2107(10) 0.057(2) Uani C 1.0
C16 0.9666(16) 0.3772(12) 0.5893(10) 0.059(2) Uani C 1.0
C17 0.9513(17) 0.4537(13) 0.6787(10) 0.063(2) Uani C 1.0
C18 1.0582(18) 0.5625(13) 0.7279(11) 0.067(2) Uani C 1.0
C19 1.1897(17) 0.6003(13) 0.6916(11) 0.068(3) Uani C 1.0
C20 1.2095(16) 0.5314(14) 0.6063(11) 0.066(3) Uani C 1.0
C21 1.1026(16) 0.4202(13) 0.5536(10) 0.060(2) Uani C 1.0
C22 1.1146(15) 0.3443(13) 0.4647(11) 0.059(2) Uani C 1.0
C1T 0.2206(16) 0.3999(12) 0.8636(14) 0.108(7) Uani C 1.0
C2T 0.3659(21) 0.4645(15) 0.8560(14) 0.122(6) Uani C 1.0
C3T 0.4192(21) 0.4181(19) 0.7730(17) 0.131(6) Uani C 1.0
C4T 0.3326(19) 0.3128(16) 0.7011(16) 0.121(8) Uani C 1.0
C5T 0.1909(22) 0.2505(14) 0.7092(13) 0.107(8) Uani C 1.0
C6T 0.1311(19) 0.2920(15) 0.7903(13) 0.105(8) Uani C 1.0
C7T 0.1568(25) 0.4495(19) 0.9561(18) 0.163(9) Uani C 1.0
HC1 0.8039 -0.0272 0.2716 0.060 Uani H 1.0
HC4 0.5741 0.1280 0.4268 0.059 Uani H 1.0
HC5 0.7793 0.0264 0.4482 0.063 Uani H 1.0
HC8 1.0019 0.1683 0.2651 0.057 Uani H 1.0
HC11 0.5524 0.2200 -0.1326 0.066 Uani H 1.0
HC12 0.3286 0.2247 -0.0798 0.072 Uani H 1.0
HC15 0.3695 0.1163 0.2358 0.062 Uani H 1.0
HC18 1.0430 0.6149 0.7894 0.071 Uani H 1.0
HC19 1.2713 0.6798 0.7291 0.074 Uani H 1.0
HC22 1.2053 0.3693 0.4344 0.063 Uani H 1.0
HC2T 0.4310 0.5425 0.9089 0.162 Uani H 1.0
HC3T 0.5241 0.4637 0.7664 0.183 Uani H 1.0
HC4T 0.3734 0.2811 0.6419 0.160 Uani H 1.0
HC5T 0.1276 0.1726 0.6555 0.136 Uani H 1.0
HC6T 0.0260 0.2451 0.7955 0.137 Uani H 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Br1 0.100(1) 0.086(1) 0.068(1) 0.0383(9) 0.0436(9) 0.0534(9) Br
Br2 0.090(1) 0.122(2) 0.090(1) 0.078(1) 0.0384(9) 0.061(1) Br
Br3 0.074(1) 0.154(2) 0.075(1) 0.052(1) 0.0411(9) 0.077(1) Br
Br4 0.095(1) 0.191(2) 0.137(2) 0.101(2) 0.058(1) 0.110(2) Br
Br5 0.120(2) 0.118(2) 0.087(1) 0.051(1) 0.065(1) 0.034(1) Br
Br6 0.083(1) 0.108(2) 0.123(2) 0.045(1) 0.044(1) 0.055(1) Br
N1 0.065(5) 0.074(3) 0.049(2) 0.040(3) 0.028(2) 0.042(2) N
N2 0.079(5) 0.077(2) 0.049(2) 0.047(2) 0.027(2) 0.043(2) N
C1 0.075(7) 0.078(2) 0.050(3) 0.047(3) 0.030(3) 0.044(2) C
C2 0.065(6) 0.074(2) 0.049(2) 0.040(2) 0.028(2) 0.042(2) C
C3 0.063(5) 0.073(2) 0.053(2) 0.035(2) 0.029(2) 0.042(2) C
C4 0.075(6) 0.074(2) 0.055(2) 0.039(2) 0.035(3) 0.043(2) C
C5 0.080(7) 0.076(2) 0.050(2) 0.046(3) 0.032(3) 0.044(2) C
C6 0.073(5) 0.078(2) 0.049(2) 0.047(2) 0.026(2) 0.043(2) C
C7 0.065(5) 0.082(2) 0.054(3) 0.048(3) 0.023(2) 0.044(2) C
C8 0.070(6) 0.084(3) 0.056(3) 0.051(4) 0.028(3) 0.046(2) C
C9 0.063(5) 0.074(2) 0.049(2) 0.037(2) 0.023(2) 0.040(2) C
C10 0.073(4) 0.075(2) 0.048(2) 0.040(3) 0.024(2) 0.041(2) C
C11 0.078(4) 0.078(2) 0.049(2) 0.041(3) 0.017(2) 0.039(2) C
C12 0.069(4) 0.083(3) 0.057(2) 0.038(3) 0.011(3) 0.039(2) C
C13 0.058(4) 0.083(3) 0.061(3) 0.034(3) 0.014(2) 0.040(2) C
C14 0.057(4) 0.076(2) 0.055(2) 0.033(3) 0.020(2) 0.040(2) C
C15 0.056(5) 0.076(3) 0.059(2) 0.032(3) 0.026(2) 0.041(2) C
C16 0.076(4) 0.079(2) 0.049(2) 0.046(2) 0.021(2) 0.042(2) C
C17 0.089(4) 0.078(3) 0.048(2) 0.048(3) 0.023(2) 0.042(2) C
C18 0.092(4) 0.080(3) 0.049(2) 0.047(3) 0.017(2) 0.040(2) C
C19 0.079(3) 0.085(3) 0.055(2) 0.042(3) 0.009(3) 0.038(2) C
C20 0.066(3) 0.087(3) 0.060(3) 0.042(2) 0.010(2) 0.040(2) C
C21 0.066(4) 0.084(3) 0.054(2) 0.044(2) 0.015(2) 0.041(2) C
C22 0.060(4) 0.086(3) 0.058(3) 0.046(2) 0.019(2) 0.043(2) C
C1T 0.138(9) 0.135(9) 0.105(9) 0.092(7) 0.031(6) 0.082(6) C
C2T 0.128(9) 0.130(9) 0.135(9) 0.073(9) 0.015(8) 0.074(7) C
C3T 0.121(9) 0.154(9) 0.169(9) 0.078(8) 0.046(9) 0.099(9) C
C4T 0.143(9) 0.156(9) 0.134(9) 0.103(9) 0.054(9) 0.095(7) C
C5T 0.133(9) 0.125(9) 0.112(9) 0.086(8) 0.026(7) 0.078(7) C
C6T 0.120(9) 0.127(9) 0.120(9) 0.079(8) 0.034(7) 0.090(7) C
C7T 0.233(9) 0.204(9) 0.133(9) 0.147(9) 0.075(9) 0.090(9) C

# MOLECULAR GEOMETRY                                                            

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.970(13) 1_555 1_555 no
Br2 C8 1.997(13) 1_555 1_555 no
Br3 C10 1.853(13) 1_555 1_555 no
Br4 C13 1.864(14) 1_555 1_555 no
Br5 C17 1.891(14) 1_555 1_555 no
Br6 C20 1.895(14) 1_555 1_555 no
N1 C2 1.331(14) 1_555 1_555 no
N1 C9 1.360(15) 1_555 1_555 no
N2 C6 1.279(16) 1_555 1_555 no
N2 C16 1.370(16) 1_555 1_555 no
C1 C2 1.511(17) 1_555 1_555 no
C1 C5 1.580(17) 1_555 1_555 no
C1 C8 1.518(17) 1_555 1_555 no
C2 C3 1.400(17) 1_555 1_555 no
C3 C4 1.501(16) 1_555 1_555 no
C3 C15 1.371(17) 1_555 1_555 no
C4 C5 1.557(18) 1_555 1_555 no
C5 C6 1.487(18) 1_555 1_555 no
C6 C7 1.426(17) 1_555 1_555 no
C7 C8 1.491(18) 1_555 1_555 no
C7 C22 1.357(18) 1_555 1_555 no
C9 C10 1.434(15) 1_555 1_555 no
C9 C14 1.416(17) 1_555 1_555 no
C10 C11 1.412(17) 1_555 1_555 no
C11 C12 1.362(19) 1_555 1_555 no
C12 C13 1.388(17) 1_555 1_555 no
C13 C14 1.419(17) 1_555 1_555 no
C14 C15 1.415(16) 1_555 1_555 no
C16 C17 1.425(19) 1_555 1_555 no
C16 C21 1.431(18) 1_555 1_555 no
C17 C18 1.350(19) 1_555 1_555 no
C18 C19 1.390(20) 1_555 1_555 no
C19 C20 1.356(20) 1_555 1_555 no
C20 C21 1.377(19) 1_555 1_555 no
C21 C22 1.402(19) 1_555 1_555 no
C1T C2T 1.383(18) 1_555 1_555 no
C1T C6T 1.383(18) 1_555 1_555 no
C1T C7T 1.565(31) 1_555 1_555 no
C2T C3T 1.388(21) 1_555 1_555 no
C3T C4T 1.350(19) 1_555 1_555 no
C4T C5T 1.350(19) 1_555 1_555 no
C5T C6T 1.388(21) 1_555 1_555 no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 115.3(11) 1_555 1_555 1_555 no
C6 N2 C16 116.7(12) 1_555 1_555 1_555 no
C2 C1 C5 101.5(10) 1_555 1_555 1_555 no
C2 C1 C8 111.8(10) 1_555 1_555 1_555 no
C5 C1 C8 105.4(11) 1_555 1_555 1_555 no
N1 C2 C1 122.6(11) 1_555 1_555 1_555 no
N1 C2 C3 125.3(12) 1_555 1_555 1_555 no
C1 C2 C3 112.0(10) 1_555 1_555 1_555 no
C2 C3 C4 111.0(11) 1_555 1_555 1_555 no
C2 C3 C15 119.0(10) 1_555 1_555 1_555 no
C4 C3 C15 130.0(11) 1_555 1_555 1_555 no
Br1 C4 C3 109.5(9) 1_555 1_555 1_555 no
Br1 C4 C5 111.7(9) 1_555 1_555 1_555 no
C3 C4 C5 103.3(9) 1_555 1_555 1_555 no
C1 C5 C4 105.9(10) 1_555 1_555 1_555 no
C1 C5 C6 102.3(10) 1_555 1_555 1_555 no
C4 C5 C6 110.9(11) 1_555 1_555 1_555 no
N2 C6 C5 124.8(12) 1_555 1_555 1_555 no
N2 C6 C7 124.1(14) 1_555 1_555 1_555 no
C5 C6 C7 111.2(12) 1_555 1_555 1_555 no
C6 C7 C8 109.7(12) 1_555 1_555 1_555 no
C6 C7 C22 119.9(13) 1_555 1_555 1_555 no
C8 C7 C22 130.5(12) 1_555 1_555 1_555 no
Br2 C8 C1 110.4(9) 1_555 1_555 1_555 no
Br2 C8 C7 110.2(8) 1_555 1_555 1_555 no
C1 C8 C7 104.9(11) 1_555 1_555 1_555 no
N1 C9 C10 117.0(11) 1_555 1_555 1_555 no
N1 C9 C14 124.3(10) 1_555 1_555 1_555 no
C10 C9 C14 118.7(11) 1_555 1_555 1_555 no
Br3 C10 C9 120.0(10) 1_555 1_555 1_555 no
Br3 C10 C11 120.4(9) 1_555 1_555 1_555 no
C9 C10 C11 119.6(12) 1_555 1_555 1_555 no
C10 C11 C12 120.8(11) 1_555 1_555 1_555 no
C11 C12 C13 121.1(13) 1_555 1_555 1_555 no
Br4 C13 C12 118.5(10) 1_555 1_555 1_555 no
Br4 C13 C14 121.1(9) 1_555 1_555 1_555 no
C12 C13 C14 120.4(13) 1_555 1_555 1_555 no
C9 C14 C13 119.5(11) 1_555 1_555 1_555 no
C9 C14 C15 117.3(11) 1_555 1_555 1_555 no
C13 C14 C15 123.1(12) 1_555 1_555 1_555 no
C3 C15 C14 118.6(12) 1_555 1_555 1_555 no
N2 C16 C17 118.9(12) 1_555 1_555 1_555 no
N2 C16 C21 124.1(13) 1_555 1_555 1_555 no
C17 C16 C21 117.0(13) 1_555 1_555 1_555 no
Br5 C17 C16 119.0(11) 1_555 1_555 1_555 no
Br5 C17 C18 118.6(11) 1_555 1_555 1_555 no
C16 C17 C18 122.4(13) 1_555 1_555 1_555 no
C17 C18 C19 118.7(14) 1_555 1_555 1_555 no
C18 C19 C20 121.3(14) 1_555 1_555 1_555 no
Br6 C20 C19 117.9(12) 1_555 1_555 1_555 no
Br6 C20 C21 120.4(12) 1_555 1_555 1_555 no
C19 C20 C21 121.7(14) 1_555 1_555 1_555 no
C16 C21 C20 118.9(14) 1_555 1_555 1_555 no
C16 C21 C22 116.2(13) 1_555 1_555 1_555 no
C20 C21 C22 124.9(13) 1_555 1_555 1_555 no
C7 C22 C21 119.1(12) 1_555 1_555 1_555 no
C2T C1T C6T 120.6(23) 1_555 1_555 1_555 no
C2T C1T C7T 119.7(12) 1_555 1_555 1_555 no
C6T C1T C7T 119.7(12) 1_555 1_555 1_555 no
C1T C2T C3T 118.3(17) 1_555 1_555 1_555 no
C2T C3T C4T 121.5(17) 1_555 1_555 1_555 no
C3T C4T C5T 119.8(24) 1_555 1_555 1_555 no
C4T C5T C6T 121.5(17) 1_555 1_555 1_555 no
C1T C6T C5T 118.3(17) 1_555 1_555 1_555 no