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

Supplementary data

data_global

_publ_contact_author_email       R.BISHOP@UNSW.EDU.AU

_publ_contact_author_name        'Prof Roger Bishop'
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_publ_contact_author_address     
;
Chemical Sciences
University of New South Wales
UNSW
Sydney
NSW
2052
AUSTRALIA
;

_publ_section_title              
;
Pi - halogen dimer interactions and the inclusion
chemistry of a new tetrahalo aryl host
;

_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.
;

loop_
_publ_author_name
'Roger Bishop'
'Donald C. Craig'
'A. Noman M.M. Rahman'

data_DRB263
_database_code_depnum_ccdc_archive 'CCDC 219111'
_audit_creation_method           'RAELSPUB and manual entry'

_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 H12 Br4 N4,C2 H3 Cl3'
_chemical_formula_sum            'C24 H15 Br4 Cl3 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         757.4

# 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                   10.455(3)
_cell_length_b                   10.733(3)
_cell_length_c                   12.049(4)
_cell_angle_alpha                81.24(2)
_cell_angle_beta                 83.93(2)
_cell_angle_gamma                73.22(2)
_cell_volume                     1276.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      11
_cell_measurement_theta_max      12
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.97
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728.0
_exptl_absorpt_coefficient_mu    6.577
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.25
_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            4720
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_theta_max         25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_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             4487
_reflns_number_gt                3201
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_ref         0.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3201
_refine_ls_number_parameters     159
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.02
_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 0.18953(8) 0.40483(9) 0.38413(6) 0.0653(3) Uani Br 1.0
Br2 0.35488(8) 0.73180(8) -0.08602(6) 0.0617(3) Uani Br 1.0
Br3 1.14581(9) 0.23473(10) 0.01847(8) 0.0791(3) Uani Br 1.0
Br4 0.9447(1) -0.1954(1) 0.3862(1) 0.0999(4) Uani Br 1.0
N1 0.4515(5) 0.4803(5) 0.3263(4) 0.0424(6) Uani N 1.0
N2 0.9460(5) 0.2946(6) 0.2211(4) 0.0449(8) Uani N 1.0
C1 0.6688(6) 0.4681(7) 0.3997(5) 0.0468(7) Uani C 1.0
C2 0.5680(6) 0.5044(6) 0.3095(5) 0.0409(7) Uani C 1.0
C3 0.6155(6) 0.5684(6) 0.2094(5) 0.0415(7) Uani C 1.0
C4 0.7564(7) 0.5715(7) 0.2201(6) 0.0465(8) Uani C 1.0
C5 0.8012(6) 0.4724(7) 0.3239(6) 0.0456(7) Uani C 1.0
C6 0.8580(6) 0.3328(7) 0.3028(5) 0.0431(6) Uani C 1.0
C7 0.8002(7) 0.2479(7) 0.3825(5) 0.0472(6) Uani C 1.0
C8 0.6947(7) 0.3273(8) 0.4589(6) 0.0514(6) Uani C 1.0
C9 0.3716(6) 0.5194(7) 0.2372(5) 0.0417(7) Uani C 1.0
C10 0.2443(6) 0.4914(7) 0.2454(6) 0.0479(9) Uani C 1.0
C11 0.1674(7) 0.5212(8) 0.1591(6) 0.052(1) Uani C 1.0
C12 0.2018(7) 0.5901(8) 0.0599(6) 0.054(1) Uani C 1.0
C13 0.3174(7) 0.6263(7) 0.0476(6) 0.0499(8) Uani C 1.0
C14 0.4080(6) 0.5891(7) 0.1342(5) 0.0428(8) Uani C 1.0
C15 0.5354(6) 0.6143(7) 0.1227(5) 0.0439(8) Uani C 1.0
C16 0.9875(7) 0.1628(7) 0.2132(6) 0.0493(9) Uani C 1.0
C17 1.0790(7) 0.1152(8) 0.1221(6) 0.058(2) Uani C 1.0
C18 1.1202(8) -0.0128(9) 0.1099(8) 0.069(2) Uani C 1.0
C19 1.0787(8) -0.1056(9) 0.1891(9) 0.075(2) Uani C 1.0
C20 0.9939(8) -0.0662(8) 0.2790(8) 0.068(2) Uani C 1.0
C21 0.9425(7) 0.0694(7) 0.2917(7) 0.0543(8) Uani C 1.0
C22 0.8425(7) 0.1179(7) 0.3776(6) 0.0537(7) Uani C 1.0
C1Mc 0.5164(6) 0.0252(5) 0.7102(9) 0.109(2) Uani C 0.49
Cl1Mc 0.4329(7) 0.1530(6) 0.6067(6) 0.138(4) Uani Cl 0.49
Cl2Mc 0.4818(8) -0.1149(6) 0.6689(5) 0.160(3) Uani Cl 0.49
Cl3Mc 0.6877(6) 0.0017(8) 0.6581(7) 0.165(4) Uani Cl 0.49
C2Mc 0.4827(10) 0.0477(9) 0.8346(9) 0.108(3) Uani C 0.49
C1Mc' 0.5450(8) -0.0049(12) 0.7445(7) 0.111(2) Uani C 0.31
Cl1Mc' 0.3743(7) 0.0443(11) 0.7074(9) 0.133(3) Uani Cl 0.31
Cl3Mc' 0.6022(13) 0.1307(15) 0.6739(9) 0.153(3) Uani Cl 0.31
Cl2Mc' 0.5244(9) 0.0298(10) 0.8873(7) 0.113(3) Uani Cl 0.31
C2Mc' 0.6297(13) -0.1435(15) 0.7223(13) 0.170(5) Uani C 0.31
C1Mc'' 0.5061(13) 0.0389(12) 0.6928(12) 0.110(2) Uani C 0.20
Cl2Mc'' 0.5948(17) -0.1311(12) 0.7237(17) 0.155(4) Uani Cl 0.20
Cl1Mc'' 0.3904(13) 0.0614(12) 0.8139(13) 0.119(3) Uani Cl 0.20
Cl3Mc'' 0.6263(17) 0.1160(20) 0.7250(17) 0.163(3) Uani Cl 0.20
C2Mc'' 0.4473(23) 0.0833(23) 0.5765(13) 0.128(3) Uani C 0.20
HC1 0.6467 0.5334 0.4546 0.054 Uani H 1.0
H1C4 0.7585 0.6611 0.2316 0.054 Uani H 1.0
H2C4 0.8147 0.5443 0.1516 0.048 Uani H 1.0
HC5 0.8639 0.5002 0.3656 0.053 Uani H 1.0
H1C8 0.7284 0.3199 0.5350 0.061 Uani H 1.0
H2C8 0.6114 0.2979 0.4666 0.054 Uani H 1.0
HC11 0.0832 0.4934 0.1661 0.060 Uani H 1.0
HC12 0.1413 0.6136 -0.0036 0.062 Uani H 1.0
HC15 0.5648 0.6645 0.0526 0.051 Uani H 1.0
HC18 1.1813 -0.0423 0.0435 0.079 Uani H 1.0
HC19 1.1112 -0.2008 0.1796 0.089 Uani H 1.0
HC22 0.8048 0.0561 0.4329 0.063 Uani H 1.0
H1C2Mc 0.5352 -0.0299 0.8838 0.110 Uani H 0.49
H2C2Mc 0.5063 0.1281 0.8472 0.140 Uani H 0.49
H3C2Mc 0.3848 0.0593 0.8535 0.119 Uani H 0.49
H1C2Mc' 0.7223 -0.1593 0.7463 0.216 Uani H 0.31
H2C2Mc' 0.5878 -0.2103 0.7660 0.196 Uani H 0.31
H3C2Mc' 0.6338 -0.1508 0.6402 0.189 Uani H 0.31
H1C2Mc'' 0.4005 0.1794 0.5694 0.156 Uani H 0.20
H2C2Mc'' 0.5211 0.0658 0.5161 0.128 Uani H 0.20
H3C2Mc'' 0.3820 0.0336 0.5686 0.157 Uani H 0.20

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 0.0552(5) 0.0930(7) 0.0561(5) -0.0399(4) 0.0040(4) -0.0027(4) Br
Br2 0.0763(6) 0.0557(5) 0.0494(5) -0.0153(4) -0.0068(4) 0.0004(3) Br
Br3 0.0694(6) 0.0830(7) 0.0707(6) -0.0106(5) 0.0286(4) -0.0101(5) Br
Br4 0.0898(7) 0.0595(6) 0.145(1) -0.0262(5) -0.0080(7) 0.0159(6) Br
N1 0.0389(8) 0.052(1) 0.038(1) -0.0163(7) 0.0061(8) -0.0093(8) N
N2 0.0382(8) 0.053(1) 0.045(1) -0.0153(7) 0.0043(7) -0.011(1) N
C1 0.0425(9) 0.060(1) 0.040(1) -0.0143(8) 0.0018(7) -0.016(1) C
C2 0.0391(8) 0.049(1) 0.038(1) -0.0160(7) 0.0043(7) -0.0119(9) C
C3 0.0393(8) 0.045(1) 0.044(1) -0.0174(7) 0.0041(6) -0.0093(9) C
C4 0.0405(8) 0.048(1) 0.056(2) -0.0195(8) 0.0029(8) -0.0104(9) C
C5 0.0404(8) 0.053(1) 0.048(1) -0.0170(7) 0.0007(7) -0.0157(9) C
C6 0.0389(8) 0.051(1) 0.0419(9) -0.0157(6) 0.0025(6) -0.0104(7) C
C7 0.0424(9) 0.055(1) 0.0429(9) -0.0144(7) 0.0023(7) -0.0043(8) C
C8 0.045(1) 0.068(2) 0.038(1) -0.013(1) 0.0031(7) -0.0054(8) C
C9 0.0379(8) 0.049(1) 0.041(1) -0.0167(7) 0.0047(7) -0.0100(7) C
C10 0.0381(8) 0.055(2) 0.053(2) -0.0186(8) 0.0044(8) -0.010(1) C
C11 0.0394(8) 0.062(2) 0.061(2) -0.0179(8) -0.0006(9) -0.015(2) C
C12 0.0425(9) 0.067(2) 0.052(2) -0.014(1) -0.004(1) -0.015(1) C
C13 0.043(1) 0.062(1) 0.044(1) -0.0131(8) -0.0005(9) -0.0084(9) C
C14 0.0396(8) 0.0498(9) 0.040(1) -0.0154(7) 0.0030(6) -0.0084(8) C
C15 0.0408(8) 0.048(1) 0.043(1) -0.0165(7) 0.0043(7) -0.0048(9) C
C16 0.0410(8) 0.054(1) 0.053(1) -0.0117(8) 0.0031(8) -0.014(1) C
C17 0.0435(9) 0.067(2) 0.061(2) -0.008(1) 0.005(1) -0.023(2) C
C18 0.050(1) 0.071(3) 0.084(3) -0.002(1) 0.001(2) -0.034(2) C
C19 0.056(2) 0.058(2) 0.108(4) -0.003(1) -0.005(2) -0.029(2) C
C20 0.053(2) 0.050(2) 0.097(3) -0.008(1) -0.004(2) -0.012(1) C
C21 0.046(1) 0.050(1) 0.066(2) -0.0113(8) 0.000(1) -0.0084(8) C
C22 0.046(1) 0.053(1) 0.058(1) -0.0137(8) 0.001(1) 0.0008(9) C
C1Mc 0.099(3) 0.079(3) 0.140(3) -0.014(2) -0.001(2) -0.010(2) C
Cl1Mc 0.135(4) 0.106(4) 0.146(3) -0.002(4) -0.002(3) 0.004(3) Cl
Cl2Mc 0.235(8) 0.110(3) 0.147(3) -0.070(5) 0.005(4) -0.025(3) Cl
Cl3Mc 0.102(3) 0.226(8) 0.145(4) -0.026(3) 0.002(3) 0.001(4) Cl
C2Mc 0.107(4) 0.068(3) 0.141(3) -0.015(3) -0.001(2) -0.010(2) C
C1Mc' 0.098(3) 0.083(3) 0.141(3) -0.010(3) 0.000(2) -0.010(2) C
Cl1Mc' 0.102(3) 0.145(4) 0.142(3) -0.027(3) -0.005(3) -0.003(3) Cl
Cl3Mc' 0.175(5) 0.160(5) 0.146(4) -0.092(5) -0.003(3) -0.001(3) Cl
Cl2Mc' 0.111(4) 0.086(3) 0.141(3) -0.029(3) -0.002(3) -0.010(2) Cl
C2Mc' 0.189(5) 0.111(3) 0.151(4) 0.041(4) 0.015(4) -0.013(3) C
C1Mc'' 0.100(3) 0.080(3) 0.140(3) -0.015(2) -0.002(2) -0.009(2) C
Cl2Mc'' 0.185(5) 0.091(3) 0.149(3) 0.020(3) 0.012(3) -0.016(3) Cl
Cl1Mc'' 0.100(4) 0.094(3) 0.142(3) -0.001(3) -0.001(3) -0.006(2) Cl
Cl3Mc'' 0.180(5) 0.194(6) 0.147(4) -0.113(5) -0.004(3) -0.001(3) Cl
C2Mc'' 0.108(5) 0.122(5) 0.141(3) -0.021(5) -0.004(3) -0.003(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 C10 1.902(7) 1_555 1_555 no
Br2 C13 1.896(7) 1_555 1_555 no
Br3 C17 1.880(8) 1_555 1_555 no
Br4 C20 1.893(9) 1_555 1_555 no
N1 C2 1.306(8) 1_555 1_555 no
N1 C9 1.370(8) 1_555 1_555 no
N2 C6 1.303(8) 1_555 1_555 no
N2 C16 1.370(9) 1_555 1_555 no
C1 C2 1.523(9) 1_555 1_555 no
C1 C5 1.583(9) 1_555 1_555 no
C1 C8 1.530(10) 1_555 1_555 no
C2 C3 1.411(8) 1_555 1_555 no
C3 C4 1.502(9) 1_555 1_555 no
C3 C15 1.350(9) 1_555 1_555 no
C4 C5 1.533(10) 1_555 1_555 no
C5 C6 1.494(10) 1_555 1_555 no
C6 C7 1.430(9) 1_555 1_555 no
C7 C8 1.507(10) 1_555 1_555 no
C7 C22 1.346(10) 1_555 1_555 no
C9 C10 1.437(9) 1_555 1_555 no
C9 C14 1.423(9) 1_555 1_555 no
C10 C11 1.325(9) 1_555 1_555 no
C11 C12 1.378(10) 1_555 1_555 no
C12 C13 1.360(9) 1_555 1_555 no
C13 C14 1.418(9) 1_555 1_555 no
C14 C15 1.423(8) 1_555 1_555 no
C16 C17 1.431(10) 1_555 1_555 no
C16 C21 1.418(10) 1_555 1_555 no
C17 C18 1.342(11) 1_555 1_555 no
C18 C19 1.401(13) 1_555 1_555 no
C19 C20 1.363(12) 1_555 1_555 no
C20 C21 1.425(11) 1_555 1_555 no
C21 C22 1.434(10) 1_555 1_555 no
C1Mc Cl1Mc 1.794(5) 1_555 1_555 no
C1Mc Cl2Mc 1.794(5) 1_555 1_555 no
C1Mc Cl3Mc 1.794(5) 1_555 1_555 no
C1Mc C2Mc 1.542(4) 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 115.9(5) 1_555 1_555 1_555 no
C6 N2 C16 117.0(6) 1_555 1_555 1_555 no
C2 C1 C5 100.2(5) 1_555 1_555 1_555 no
C2 C1 C8 114.8(6) 1_555 1_555 1_555 no
C5 C1 C8 105.6(6) 1_555 1_555 1_555 no
N1 C2 C1 122.8(6) 1_555 1_555 1_555 no
N1 C2 C3 125.5(6) 1_555 1_555 1_555 no
C1 C2 C3 111.7(5) 1_555 1_555 1_555 no
C2 C3 C4 109.9(6) 1_555 1_555 1_555 no
C2 C3 C15 119.6(6) 1_555 1_555 1_555 no
C4 C3 C15 130.6(6) 1_555 1_555 1_555 no
C3 C4 C5 104.0(5) 1_555 1_555 1_555 no
C1 C5 C4 105.9(5) 1_555 1_555 1_555 no
C1 C5 C6 102.3(5) 1_555 1_555 1_555 no
C4 C5 C6 115.6(5) 1_555 1_555 1_555 no
N2 C6 C5 124.3(6) 1_555 1_555 1_555 no
N2 C6 C7 124.9(6) 1_555 1_555 1_555 no
C5 C6 C7 110.8(6) 1_555 1_555 1_555 no
C6 C7 C8 110.1(6) 1_555 1_555 1_555 no
C6 C7 C22 118.8(6) 1_555 1_555 1_555 no
C8 C7 C22 131.0(6) 1_555 1_555 1_555 no
C1 C8 C7 104.0(5) 1_555 1_555 1_555 no
N1 C9 C10 120.1(6) 1_555 1_555 1_555 no
N1 C9 C14 122.9(5) 1_555 1_555 1_555 no
C10 C9 C14 117.0(6) 1_555 1_555 1_555 no
Br1 C10 C9 118.0(5) 1_555 1_555 1_555 no
Br1 C10 C11 120.0(5) 1_555 1_555 1_555 no
C9 C10 C11 122.0(6) 1_555 1_555 1_555 no
C10 C11 C12 120.9(6) 1_555 1_555 1_555 no
C11 C12 C13 120.5(7) 1_555 1_555 1_555 no
Br2 C13 C12 119.2(5) 1_555 1_555 1_555 no
Br2 C13 C14 119.8(5) 1_555 1_555 1_555 no
C12 C13 C14 120.9(6) 1_555 1_555 1_555 no
C9 C14 C13 118.4(6) 1_555 1_555 1_555 no
C9 C14 C15 118.0(6) 1_555 1_555 1_555 no
C13 C14 C15 123.5(6) 1_555 1_555 1_555 no
C3 C15 C14 117.9(6) 1_555 1_555 1_555 no
N2 C16 C17 119.7(7) 1_555 1_555 1_555 no
N2 C16 C21 122.7(6) 1_555 1_555 1_555 no
C17 C16 C21 117.6(7) 1_555 1_555 1_555 no
Br3 C17 C16 119.1(6) 1_555 1_555 1_555 no
Br3 C17 C18 119.2(6) 1_555 1_555 1_555 no
C16 C17 C18 121.7(8) 1_555 1_555 1_555 no
C17 C18 C19 120.8(8) 1_555 1_555 1_555 no
C18 C19 C20 120.1(8) 1_555 1_555 1_555 no
Br4 C20 C19 118.6(7) 1_555 1_555 1_555 no
Br4 C20 C21 120.6(7) 1_555 1_555 1_555 no
C19 C20 C21 120.8(8) 1_555 1_555 1_555 no
C16 C21 C20 118.9(7) 1_555 1_555 1_555 no
C16 C21 C22 117.7(7) 1_555 1_555 1_555 no
C20 C21 C22 123.4(7) 1_555 1_555 1_555 no
C7 C22 C21 118.8(7) 1_555 1_555 1_555 no
Cl1Mc C1Mc Cl2Mc 101.0(4) 1_555 1_555 1_555 no
Cl1Mc C1Mc Cl3Mc 101.0(4) 1_555 1_555 1_555 no
Cl1Mc C1Mc C2Mc 117.0(3) 1_555 1_555 1_555 no
Cl2Mc C1Mc Cl3Mc 101.0(4) 1_555 1_555 1_555 no
Cl2Mc C1Mc C2Mc 117.0(3) 1_555 1_555 1_555 no
Cl3Mc C1Mc C2Mc 117.0(3) 1_555 1_555 1_555 no

data_DRB258
_database_code_depnum_ccdc_archive 'CCDC 219112'
_audit_creation_method           'RAELSPUB and manual entry'

_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         '3(C22 H12 Br4 N2),2(C6 H5 Cl)'
_chemical_formula_sum            'C78 H46 Br12 Cl2 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2097.0

# 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                   13.179(5)
_cell_length_b                   13.971(7)
_cell_length_c                   20.762(9)
_cell_angle_alpha                78.60(3)
_cell_angle_beta                 79.29(3)
_cell_angle_gamma                80.08(3)
_cell_volume                     3645(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      10
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020.0
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.47

# 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            10466
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_theta_max         23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             10131
_reflns_number_gt                5187
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         5187
_refine_ls_number_parameters     423
_refine_ls_goodness_of_fit_ref   1.58
_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         1.01
_refine_diff_density_min         -1.18
_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
Br1A 0.91275(11) 0.74245(10) 0.59045(6) 0.0737(4) Uani Br 1.0
Br2A 0.77684(11) 0.54669(8) 0.90017(6) 0.0683(4) Uani Br 1.0
Br3A 0.80301(14) 1.15497(10) 1.00030(7) 0.1000(6) Uani Br 1.0
Br4A 0.68333(10) 1.36010(8) 0.70794(6) 0.0622(4) Uani Br 1.0
N1A 0.9520(6) 0.8126(5) 0.7115(4) 0.045(2) Uani N 1.0
N2A 0.8934(6) 1.0846(6) 0.8691(4) 0.050(2) Uani N 1.0
C1A 1.0363(8) 0.9348(7) 0.7465(5) 0.050(3) Uani C 1.0
C2A 0.9789(8) 0.8468(7) 0.7590(5) 0.044(2) Uani C 1.0
C3A 0.9540(8) 0.8105(7) 0.8276(5) 0.045(2) Uani C 1.0
C4A 0.9938(8) 0.8689(7) 0.8681(5) 0.052(2) Uani C 1.0
C5A 1.0256(8) 0.9618(7) 0.8171(5) 0.052(3) Uani C 1.0
C6A 0.9400(8) 1.0496(7) 0.8157(5) 0.046(2) Uani C 1.0
C7A 0.9170(8) 1.0864(7) 0.7510(5) 0.044(2) Uani C 1.0
C8A 0.9838(8) 1.0265(7) 0.7006(5) 0.049(2) Uani C 1.0
C9A 0.8975(8) 0.7338(7) 0.7300(5) 0.043(1) Uani C 1.0
C10A 0.8684(8) 0.6916(7) 0.6808(5) 0.050(1) Uani C 1.0
C11A 0.8112(8) 0.6177(7) 0.6961(5) 0.052(2) Uani C 1.0
C12A 0.7810(8) 0.5756(7) 0.7632(6) 0.050(2) Uani C 1.0
C13A 0.8117(8) 0.6118(7) 0.8125(5) 0.047(2) Uani C 1.0
C14A 0.8687(8) 0.6915(7) 0.7985(5) 0.043(2) Uani C 1.0
C15A 0.9006(8) 0.7322(7) 0.8465(5) 0.045(2) Uani C 1.0
C16A 0.8184(8) 1.1674(7) 0.8584(5) 0.049(2) Uani C 1.0
C17A 0.7665(9) 1.2098(7) 0.9147(5) 0.059(2) Uani C 1.0
C18A 0.6917(9) 1.2926(8) 0.9079(6) 0.063(3) Uani C 1.0
C19A 0.6662(8) 1.3329(7) 0.8472(6) 0.058(3) Uani C 1.0
C20A 0.7144(8) 1.2963(7) 0.7915(5) 0.051(2) Uani C 1.0
C21A 0.7913(8) 1.2094(7) 0.7968(5) 0.046(1) Uani C 1.0
C22A 0.8433(8) 1.1664(7) 0.7408(5) 0.044(1) Uani C 1.0
Br1B 0.42616(11) 0.85580(9) 0.48336(6) 0.0718(4) Uani Br 1.0
Br2B 0.30168(10) 1.05339(8) 0.19049(6) 0.0648(4) Uani Br 1.0
Br3B 0.54687(11) 0.43512(9) 0.07137(6) 0.0674(4) Uani Br 1.0
Br4B 0.41578(10) 0.22767(8) 0.38049(6) 0.0638(4) Uani Br 1.0
N1B 0.5102(6) 0.7807(5) 0.3533(4) 0.044(1) Uani N 1.0
N2B 0.5778(6) 0.5040(5) 0.1946(4) 0.043(1) Uani N 1.0
C1B 0.6392(8) 0.6562(7) 0.3027(5) 0.044(1) Uani C 1.0
C2B 0.5565(7) 0.7436(7) 0.2997(5) 0.041(1) Uani C 1.0
C3B 0.5357(7) 0.7810(7) 0.2356(5) 0.041(1) Uani C 1.0
C4B 0.6036(8) 0.7206(7) 0.1864(5) 0.0460(9) Uani C 1.0
C5B 0.6559(7) 0.6296(7) 0.2308(5) 0.045(1) Uani C 1.0
C6B 0.5988(7) 0.5402(7) 0.2429(5) 0.040(1) Uani C 1.0
C7B 0.5717(7) 0.5030(7) 0.3110(5) 0.040(1) Uani C 1.0
C8B 0.6090(8) 0.5653(7) 0.3526(5) 0.045(2) Uani C 1.0
C9B 0.4368(8) 0.8620(7) 0.3432(5) 0.045(1) Uani C 1.0
C10B 0.3859(8) 0.9064(7) 0.3982(5) 0.053(2) Uani C 1.0
C11B 0.3128(9) 0.9864(7) 0.3914(6) 0.058(2) Uani C 1.0
C12B 0.2870(8) 1.0290(7) 0.3293(6) 0.057(3) Uani C 1.0
C13B 0.3341(8) 0.9902(7) 0.2746(5) 0.051(2) Uani C 1.0
C14B 0.4106(8) 0.9042(7) 0.2804(5) 0.044(2) Uani C 1.0
C15B 0.4632(8) 0.8607(6) 0.2246(5) 0.044(1) Uani C 1.0
C16B 0.5310(8) 0.4208(7) 0.2117(5) 0.043(1) Uani C 1.0
C17B 0.5080(8) 0.3759(7) 0.1619(5) 0.051(1) Uani C 1.0
C18B 0.4644(9) 0.2913(7) 0.1751(5) 0.055(2) Uani C 1.0
C19B 0.4370(8) 0.2479(7) 0.2427(6) 0.052(2) Uani C 1.0
C20B 0.4554(8) 0.2884(7) 0.2924(5) 0.047(2) Uani C 1.0
C21B 0.5011(8) 0.3778(7) 0.2800(5) 0.042(1) Uani C 1.0
C22B 0.5240(8) 0.4224(6) 0.3296(5) 0.042(1) Uani C 1.0
Br1C 0.76047(11) 0.84046(9) 0.46156(6) 0.0751(4) Uani Br 1.0
Br2C 0.64888(11) 1.03570(9) 0.16543(6) 0.0691(4) Uani Br 1.0
Br3C 0.88723(11) 0.42586(9) 0.05233(6) 0.0689(4) Uani Br 1.0
Br4C 0.73738(10) 0.23240(8) 0.36187(6) 0.0652(4) Uani Br 1.0
N1C 0.8567(6) 0.7691(5) 0.3326(4) 0.045(2) Uani N 1.0
N2C 0.9231(6) 0.4946(5) 0.1756(4) 0.043(2) Uani N 1.0
C1C 0.9918(8) 0.6430(7) 0.2836(5) 0.049(3) Uani C 1.0
C2C 0.9076(8) 0.7322(7) 0.2802(5) 0.044(2) Uani C 1.0
C3C 0.8888(8) 0.7671(7) 0.2140(5) 0.044(2) Uani C 1.0
C4C 0.9598(8) 0.7065(7) 0.1660(5) 0.049(3) Uani C 1.0
C5C 1.0053(8) 0.6147(7) 0.2134(5) 0.049(3) Uani C 1.0
C6C 0.9476(7) 0.5298(7) 0.2237(5) 0.043(2) Uani C 1.0
C7C 0.9166(8) 0.4941(7) 0.2930(5) 0.043(2) Uani C 1.0
C8C 0.9565(8) 0.5526(7) 0.3345(5) 0.048(3) Uani C 1.0
C9C 0.7837(8) 0.8504(7) 0.3208(5) 0.045(2) Uani C 1.0
C10C 0.7281(8) 0.8926(7) 0.3749(5) 0.049(2) Uani C 1.0
C11C 0.6539(8) 0.9727(7) 0.3670(5) 0.053(2) Uani C 1.0
C12C 0.6294(8) 1.0148(7) 0.3049(6) 0.054(2) Uani C 1.0
C13C 0.6825(8) 0.9754(7) 0.2501(5) 0.051(2) Uani C 1.0
C14C 0.7581(8) 0.8912(7) 0.2572(5) 0.045(2) Uani C 1.0
C15C 0.8155(8) 0.8467(7) 0.2024(5) 0.045(2) Uani C 1.0
C16C 0.8670(8) 0.4168(7) 0.1929(5) 0.042(2) Uani C 1.0
C17C 0.8393(8) 0.3763(7) 0.1428(5) 0.046(2) Uani C 1.0
C18C 0.7797(8) 0.3019(7) 0.1569(5) 0.049(2) Uani C 1.0
C19C 0.7485(8) 0.2609(7) 0.2238(5) 0.049(2) Uani C 1.0
C20C 0.7770(8) 0.2948(7) 0.2738(5) 0.046(2) Uani C 1.0
C21C 0.8353(8) 0.3754(6) 0.2606(5) 0.042(2) Uani C 1.0
C22C 0.8650(8) 0.4161(7) 0.3101(5) 0.043(2) Uani C 1.0
ClCb1 0.5071(5) 0.1510(6) 1.0184(3) 0.242(5) Uani Cl 1.0
C1Cb1 0.3796(5) 0.1799(4) 1.0013(2) 0.138(5) Uani C 1.0
C2Cb1 0.3382(7) 0.2777(5) 0.9820(3) 0.184(7) Uani C 1.0
C3Cb1 0.2366(8) 0.3007(7) 0.9684(4) 0.209(7) Uani C 1.0
C4Cb1 0.1765(6) 0.2260(9) 0.9741(4) 0.207(7) Uani C 1.0
C5Cb1 0.2180(6) 0.1283(8) 0.9933(4) 0.164(7) Uani C 1.0
C6Cb1 0.3196(6) 0.1051(6) 1.0070(4) 0.119(6) Uani C 1.0
ClCb2 0.8575(12) 0.2221(8) 0.5468(5) 0.230(9) Uani Cl 0.53
C1Cb2 0.8160(9) 0.3489(8) 0.5356(6) 0.128(8) Uani C 0.53
C2Cb2 0.7126(11) 0.3849(13) 0.5289(14) 0.154(9) Uani C 0.53
C3Cb2 0.6796(17) 0.4860(14) 0.5199(17) 0.148(9) Uani C 0.53
C4Cb2 0.7497(21) 0.5509(10) 0.5176(15) 0.149(6) Uani C 0.53
C5Cb2 0.8530(19) 0.5147(9) 0.5242(13) 0.157(7) Uani C 0.53
C6Cb2 0.8862(13) 0.4136(10) 0.5332(10) 0.131(7) Uani C 0.53
ClCb2' 0.9466(9) 0.3013(10) 0.5637(4) 0.186(9) Uani Cl 0.47
C1Cb2' 0.8322(10) 0.3760(10) 0.5444(7) 0.117(8) Uani C 0.47
C2Cb2' 0.7483(13) 0.3335(16) 0.5365(15) 0.165(9) Uani C 0.47
C3Cb2' 0.6571(14) 0.3931(23) 0.5212(19) 0.203(9) Uani C 0.47
C4Cb2' 0.6497(18) 0.4950(22) 0.5138(18) 0.172(9) Uani C 0.47
C5Cb2' 0.7336(21) 0.5374(14) 0.5218(18) 0.141(6) Uani C 0.47
C6Cb2' 0.8249(17) 0.4779(9) 0.5371(14) 0.125(7) Uani C 0.47
HC1A 1.1113 0.9170 0.7277 0.059 Uani H 1.0
H1C4A 1.0556 0.8301 0.8874 0.062 Uani H 1.0
H2C4A 0.9381 0.8887 0.9047 0.054 Uani H 1.0
HC5A 1.0923 0.9797 0.8245 0.061 Uani H 1.0
H1C8A 1.0374 1.0647 0.6710 0.058 Uani H 1.0
H2C8A 0.9399 1.0057 0.6728 0.049 Uani H 1.0
HC11A 0.7897 0.5920 0.6598 0.061 Uani H 1.0
HC12A 0.7380 0.5204 0.7747 0.056 Uani H 1.0
HC15A 0.8840 0.7037 0.8947 0.051 Uani H 1.0
HC18A 0.6567 1.3224 0.9478 0.074 Uani H 1.0
HC19A 0.6104 1.3912 0.8431 0.064 Uani H 1.0
HC22A 0.8263 1.1942 0.6952 0.048 Uani H 1.0
HC1B 0.7049 0.6745 0.3114 0.051 Uani H 1.0
H1C4B 0.6574 0.7590 0.1572 0.054 Uani H 1.0
H2C4B 0.5604 0.6998 0.1582 0.048 Uani H 1.0
HC5B 0.7316 0.6131 0.2132 0.052 Uani H 1.0
H1C8B 0.6706 0.5282 0.3729 0.052 Uani H 1.0
H2C8B 0.5518 0.5848 0.3885 0.047 Uani H 1.0
HC11B 0.2770 1.0154 0.4315 0.067 Uani H 1.0
HC12B 0.2332 1.0889 0.3249 0.064 Uani H 1.0
HC15B 0.4469 0.8882 0.1788 0.050 Uani H 1.0
HC18B 0.4521 0.2604 0.1382 0.063 Uani H 1.0
HC19B 0.4034 0.1865 0.2536 0.058 Uani H 1.0
HC22B 0.5050 0.3946 0.3778 0.047 Uani H 1.0
HC1C 1.0582 0.6600 0.2922 0.057 Uani H 1.0
H1C4C 1.0164 0.7435 0.1391 0.057 Uani H 1.0
H2C4C 0.9195 0.6869 0.1355 0.047 Uani H 1.0
HC5C 1.0807 0.5949 0.1967 0.056 Uani H 1.0
H1C8C 1.0165 0.5129 0.3552 0.057 Uani H 1.0
H2C8C 0.8999 0.5742 0.3701 0.047 Uani H 1.0
HC11C 0.6165 1.0016 0.4068 0.059 Uani H 1.0
HC12C 0.5739 1.0732 0.2996 0.060 Uani H 1.0
HC15C 0.8017 0.8740 0.1561 0.050 Uani H 1.0
HC18C 0.7585 0.2769 0.1202 0.054 Uani H 1.0
HC19C 0.7049 0.2063 0.2346 0.054 Uani H 1.0
HC22C 0.8474 0.3866 0.3581 0.048 Uani H 1.0
HC2Cb1 0.3814 0.3315 0.9780 0.265 Uani H 1.0
HC3Cb1 0.2067 0.3710 0.9545 0.295 Uani H 1.0
HC4Cb1 0.1035 0.2426 0.9643 0.303 Uani H 1.0
HC5Cb1 0.1747 0.0746 0.9974 0.229 Uani H 1.0
HC6Cb1 0.3494 0.0348 1.0209 0.140 Uani H 1.0
HC2Cb2 0.6622 0.3383 0.5307 0.242 Uani H 0.53
HC3Cb2 0.6053 0.5121 0.5152 0.211 Uani H 0.53
HC4Cb2 0.7259 0.6235 0.5111 0.212 Uani H 0.53
HC5Cb2 0.9034 0.5614 0.5225 0.247 Uani H 0.53
HC6Cb2 0.9605 0.3876 0.5379 0.181 Uani H 0.53
HC2Cb2' 0.7536 0.2602 0.5418 0.238 Uani H 0.47
HC3Cb2' 0.5967 0.3627 0.5154 0.319 Uani H 0.47
HC4Cb2' 0.5841 0.5378 0.5028 0.242 Uani H 0.47
HC5Cb2' 0.7283 0.6107 0.5165 0.198 Uani H 0.47
HC6Cb2' 0.8853 0.5084 0.5428 0.184 Uani H 0.47
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
Br1A 0.095(1) 0.0834(9) 0.0403(8) -0.0088(8) -0.0068(7) -0.0110(7) Br
Br2A 0.090(1) 0.0580(8) 0.0526(8) -0.0189(7) 0.0007(7) -0.0028(6) Br
Br3A 0.164(2) 0.0767(9) 0.0556(9) 0.015(1) -0.025(1) -0.0238(8) Br
Br4A 0.0645(9) 0.0484(7) 0.0673(9) 0.0033(6) -0.0145(7) -0.0005(6) Br
N1A 0.045(3) 0.040(1) 0.044(3) 0.001(1) 0.004(3) -0.009(1) N
N2A 0.060(2) 0.040(2) 0.051(4) 0.002(1) -0.015(2) -0.010(2) N
C1A 0.039(3) 0.041(2) 0.065(5) 0.000(1) 0.001(3) -0.010(2) C
C2A 0.039(2) 0.038(1) 0.050(4) 0.001(1) -0.001(3) -0.008(1) C
C3A 0.045(2) 0.038(1) 0.049(4) 0.002(1) -0.010(3) -0.006(2) C
C4A 0.058(3) 0.040(2) 0.060(5) 0.003(2) -0.022(4) -0.008(2) C
C5A 0.046(2) 0.040(2) 0.069(6) 0.002(1) -0.015(3) -0.010(2) C
C6A 0.045(2) 0.038(1) 0.053(4) 0.001(1) -0.010(2) -0.008(1) C
C7A 0.042(2) 0.038(1) 0.048(3) -0.001(1) -0.001(2) -0.006(1) C
C8A 0.046(3) 0.041(2) 0.053(3) -0.003(2) 0.007(3) -0.007(2) C
C9A 0.045(2) 0.038(1) 0.043(3) 0.002(1) -0.002(2) -0.008(1) C
C10A 0.060(4) 0.041(2) 0.046(2) 0.002(1) -0.006(3) -0.011(2) C
C11A 0.061(4) 0.040(2) 0.056(3) 0.002(2) -0.014(3) -0.012(2) C
C12A 0.050(3) 0.038(1) 0.061(4) 0.000(2) -0.010(2) -0.009(2) C
C13A 0.047(3) 0.037(1) 0.051(3) -0.001(1) -0.004(2) -0.005(2) C
C14A 0.043(2) 0.037(2) 0.044(3) 0.001(1) -0.004(2) -0.006(2) C
C15A 0.050(3) 0.037(1) 0.043(4) 0.001(1) -0.008(2) -0.004(2) C
C16A 0.057(2) 0.040(1) 0.049(3) 0.002(1) -0.008(2) -0.011(1) C
C17A 0.079(4) 0.045(2) 0.052(3) 0.002(2) -0.007(2) -0.016(2) C
C18A 0.077(5) 0.046(2) 0.062(4) 0.004(2) 0.000(3) -0.021(3) C
C19A 0.059(4) 0.042(2) 0.069(5) 0.005(2) -0.003(3) -0.018(2) C
C20A 0.050(3) 0.038(1) 0.060(3) 0.004(1) -0.008(3) -0.011(1) C
C21A 0.047(2) 0.038(1) 0.049(2) 0.002(1) -0.006(2) -0.009(1) C
C22A 0.046(3) 0.037(1) 0.046(2) 0.000(1) -0.004(2) -0.005(2) C
Br1B 0.096(1) 0.0721(8) 0.0429(8) -0.0024(8) -0.0016(7) -0.0174(6) Br
Br2B 0.068(1) 0.0486(7) 0.073(1) 0.0009(6) -0.0239(7) 0.0037(6) Br
Br3B 0.093(1) 0.0667(8) 0.0402(8) -0.0070(7) -0.0092(7) -0.0089(6) Br
Br4B 0.075(1) 0.0543(7) 0.0545(8) -0.0120(7) -0.0037(7) 0.0049(6) Br
N1B 0.047(2) 0.039(1) 0.043(2) 0.001(1) -0.006(2) -0.008(1) N
N2B 0.045(2) 0.039(1) 0.040(2) 0.000(1) 0.000(2) -0.007(1) N
C1B 0.037(2) 0.040(1) 0.053(3) 0.001(1) -0.008(2) -0.009(1) C
C2B 0.038(2) 0.038(1) 0.044(2) 0.000(1) -0.004(1) -0.007(1) C
C3B 0.041(2) 0.037(1) 0.042(2) -0.001(1) -0.001(2) -0.005(1) C
C4B 0.048(3) 0.040(1) 0.044(2) -0.003(1) 0.005(2) -0.006(2) C
C5B 0.036(2) 0.040(1) 0.052(3) -0.001(1) 0.003(2) -0.009(1) C
C6B 0.036(2) 0.038(1) 0.042(2) 0.001(1) 0.000(2) -0.007(1) C
C7B 0.038(2) 0.037(1) 0.041(2) 0.002(1) -0.005(2) -0.005(1) C
C8B 0.046(3) 0.039(1) 0.048(2) 0.003(1) -0.013(2) -0.007(1) C
C9B 0.046(2) 0.039(1) 0.045(3) 0.001(1) -0.002(1) -0.009(1) C
C10B 0.062(3) 0.042(2) 0.049(4) 0.001(2) 0.001(2) -0.013(2) C
C11B 0.062(3) 0.044(2) 0.061(5) 0.003(2) 0.005(3) -0.016(3) C
C12B 0.053(3) 0.042(2) 0.070(6) 0.007(2) -0.003(3) -0.015(2) C
C13B 0.050(3) 0.039(1) 0.061(4) 0.006(2) -0.009(3) -0.010(2) C
C14B 0.044(2) 0.038(1) 0.048(3) 0.002(1) -0.005(2) -0.007(1) C
C15B 0.047(3) 0.037(1) 0.044(2) 0.001(1) -0.005(2) -0.004(1) C
C16B 0.045(2) 0.039(1) 0.042(2) 0.001(1) -0.004(2) -0.008(1) C
C17B 0.063(3) 0.042(2) 0.047(2) 0.000(2) -0.011(3) -0.011(2) C
C18B 0.065(4) 0.043(2) 0.059(4) -0.001(2) -0.016(4) -0.013(3) C
C19B 0.053(3) 0.041(2) 0.063(5) -0.003(2) -0.010(3) -0.012(2) C
C20B 0.047(3) 0.038(1) 0.054(3) -0.003(2) -0.003(2) -0.007(1) C
C21B 0.041(2) 0.037(1) 0.044(2) 0.000(1) -0.003(1) -0.006(1) C
C22B 0.043(2) 0.037(1) 0.041(2) 0.000(1) -0.003(2) -0.004(1) C
Br1C 0.100(1) 0.0752(9) 0.0442(8) 0.0132(8) -0.0126(7) -0.0162(7) Br
Br2C 0.088(1) 0.0522(7) 0.0569(9) 0.0058(7) -0.0156(7) 0.0039(6) Br
Br3C 0.097(1) 0.0620(8) 0.0445(8) -0.0080(7) -0.0057(7) -0.0094(6) Br
Br4C 0.074(1) 0.0527(7) 0.0585(9) -0.0093(7) 0.0024(7) 0.0037(6) Br
N1C 0.044(2) 0.041(2) 0.051(4) -0.001(1) -0.009(2) -0.013(2) N
N2C 0.040(2) 0.040(3) 0.046(5) 0.002(1) 0.001(2) -0.011(2) N
C1C 0.039(2) 0.047(3) 0.062(6) 0.001(1) -0.009(2) -0.016(3) C
C2C 0.040(2) 0.040(3) 0.052(5) -0.002(1) -0.005(2) -0.012(2) C
C3C 0.044(2) 0.037(3) 0.048(5) -0.005(2) 0.002(2) -0.007(2) C
C4C 0.045(2) 0.044(3) 0.052(6) -0.007(2) 0.007(2) -0.010(3) C
C5C 0.038(2) 0.046(4) 0.060(6) -0.001(1) 0.000(2) -0.015(3) C
C6C 0.037(2) 0.039(3) 0.050(5) 0.003(1) -0.003(2) -0.011(3) C
C7C 0.041(2) 0.037(2) 0.048(5) 0.007(1) -0.012(2) -0.007(2) C
C8C 0.044(2) 0.045(3) 0.056(5) 0.007(2) -0.018(3) -0.011(3) C
C9C 0.047(2) 0.037(2) 0.050(4) -0.002(1) -0.005(2) -0.012(2) C
C10C 0.053(3) 0.042(2) 0.054(3) -0.002(2) -0.006(2) -0.018(2) C
C11C 0.057(4) 0.040(2) 0.063(3) 0.000(2) -0.004(3) -0.020(2) C
C12C 0.059(4) 0.033(2) 0.067(4) 0.002(2) -0.006(3) -0.014(2) C
C13C 0.059(3) 0.030(2) 0.059(3) -0.001(1) -0.005(2) -0.005(2) C
C14C 0.050(2) 0.032(2) 0.050(3) -0.003(1) -0.002(2) -0.006(2) C
C15C 0.051(2) 0.033(2) 0.047(4) -0.006(2) 0.001(2) -0.003(2) C
C16C 0.041(2) 0.035(2) 0.045(4) 0.004(1) -0.003(2) -0.010(2) C
C17C 0.047(2) 0.040(2) 0.047(4) 0.002(2) -0.001(2) -0.015(2) C
C18C 0.051(3) 0.038(2) 0.054(3) 0.002(2) -0.003(2) -0.017(2) C
C19C 0.053(3) 0.032(2) 0.058(3) 0.002(2) -0.005(2) -0.011(2) C
C20C 0.053(3) 0.030(2) 0.052(3) 0.004(2) -0.007(2) -0.004(2) C
C21C 0.045(2) 0.031(2) 0.046(3) 0.006(2) -0.008(2) -0.005(2) C
C22C 0.047(2) 0.034(2) 0.046(4) 0.008(2) -0.013(2) -0.003(2) C
ClCb1 0.215(7) 0.345(9) 0.175(7) -0.055(7) 0.003(5) -0.088(6) Cl
C1Cb1 0.214(9) 0.115(7) 0.067(5) -0.021(6) 0.029(4) -0.023(5) C
C2Cb1 0.350(9) 0.096(7) 0.073(9) -0.027(6) 0.052(9) -0.019(6) C
C3Cb1 0.374(9) 0.132(6) 0.047(7) 0.091(9) 0.032(9) -0.010(8) C
C4Cb1 0.238(9) 0.250(8) 0.085(9) 0.088(9) -0.001(8) -0.040(9) C
C5Cb1 0.192(9) 0.190(6) 0.092(4) -0.008(6) 0.017(8) -0.039(4) C
C6Cb1 0.192(9) 0.092(9) 0.048(6) 0.000(6) 0.026(6) -0.014(6) C
ClCb2 0.354(9) 0.182(9) 0.126(9) -0.047(9) 0.047(9) -0.033(7) Cl
C1Cb2 0.161(9) 0.179(9) 0.055(6) -0.072(9) 0.014(6) -0.034(6) C
C2Cb2 0.150(9) 0.236(9) 0.107(9) -0.104(9) 0.000(8) -0.053(8) C
C3Cb2 0.135(9) 0.257(9) 0.057(7) -0.047(9) 0.004(7) -0.036(6) C
C4Cb2 0.197(9) 0.185(8) 0.059(7) -0.053(9) 0.026(6) -0.026(7) C
C5Cb2 0.176(9) 0.206(8) 0.113(9) -0.110(9) 0.015(9) -0.044(7) C
C6Cb2 0.125(9) 0.221(9) 0.059(6) -0.072(9) 0.008(7) -0.035(6) C
ClCb2' 0.187(9) 0.295(9) 0.045(6) 0.012(9) 0.014(6) -0.023(7) Cl
C1Cb2' 0.137(9) 0.184(9) 0.040(6) -0.065(9) 0.013(7) -0.030(6) C
C2Cb2' 0.191(9) 0.208(9) 0.122(9) -0.113(9) 0.010(8) -0.052(8) C
C3Cb2' 0.157(9) 0.326(9) 0.170(9) -0.122(9) -0.018(9) -0.077(9) C
C4Cb2' 0.139(9) 0.306(9) 0.071(9) -0.036(9) -0.003(7) -0.041(9) C
C5Cb2' 0.179(9) 0.192(8) 0.047(7) -0.046(9) 0.021(6) -0.026(6) C
C6Cb2' 0.143(9) 0.189(8) 0.063(6) -0.085(9) 0.009(7) -0.039(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
Br1A C10A 1.890(10) 1_555 1_555 no
Br2A C13A 1.879(10) 1_555 1_555 no
Br3A C17A 1.905(11) 1_555 1_555 no
Br4A C20A 1.870(10) 1_555 1_555 no
N1A C2A 1.305(11) 1_555 1_555 no
N1A C9A 1.370(11) 1_555 1_555 no
N2A C6A 1.306(11) 1_555 1_555 no
N2A C16A 1.397(11) 1_555 1_555 no
C1A C2A 1.508(13) 1_555 1_555 no
C1A C5A 1.560(13) 1_555 1_555 no
C1A C8A 1.576(13) 1_555 1_555 no
C2A C3A 1.410(13) 1_555 1_555 no
C3A C4A 1.494(13) 1_555 1_555 no
C3A C15A 1.356(13) 1_555 1_555 no
C4A C5A 1.569(14) 1_555 1_555 no
C5A C6A 1.517(12) 1_555 1_555 no
C6A C7A 1.408(12) 1_555 1_555 no
C7A C8A 1.524(12) 1_555 1_555 no
C7A C22A 1.359(12) 1_555 1_555 no
C9A C10A 1.415(13) 1_555 1_555 no
C9A C14A 1.436(13) 1_555 1_555 no
C10A C11A 1.335(13) 1_555 1_555 no
C11A C12A 1.412(14) 1_555 1_555 no
C12A C13A 1.378(13) 1_555 1_555 no
C13A C14A 1.403(13) 1_555 1_555 no
C14A C15A 1.397(12) 1_555 1_555 no
C16A C17A 1.422(13) 1_555 1_555 no
C16A C21A 1.381(12) 1_555 1_555 no
C17A C18A 1.387(13) 1_555 1_555 no
C18A C19A 1.353(14) 1_555 1_555 no
C19A C20A 1.361(13) 1_555 1_555 no
C20A C21A 1.441(12) 1_555 1_555 no
C21A C22A 1.421(12) 1_555 1_555 no
Br1B C10B 1.906(10) 1_555 1_555 no
Br2B C13B 1.885(10) 1_555 1_555 no
Br3B C17B 1.911(10) 1_555 1_555 no
Br4B C20B 1.876(10) 1_555 1_555 no
N1B C2B 1.323(11) 1_555 1_555 no
N1B C9B 1.368(11) 1_555 1_555 no
N2B C6B 1.301(11) 1_555 1_555 no
N2B C16B 1.364(11) 1_555 1_555 no
C1B C2B 1.490(12) 1_555 1_555 no
C1B C5B 1.575(13) 1_555 1_555 no
C1B C8B 1.532(13) 1_555 1_555 no
C2B C3B 1.388(12) 1_555 1_555 no
C3B C4B 1.516(12) 1_555 1_555 no
C3B C15B 1.349(11) 1_555 1_555 no
C4B C5B 1.553(12) 1_555 1_555 no
C5B C6B 1.523(13) 1_555 1_555 no
C6B C7B 1.407(12) 1_555 1_555 no
C7B C8B 1.532(13) 1_555 1_555 no
C7B C22B 1.340(13) 1_555 1_555 no
C9B C10B 1.411(12) 1_555 1_555 no
C9B C14B 1.401(12) 1_555 1_555 no
C10B C11B 1.347(12) 1_555 1_555 no
C11B C12B 1.387(14) 1_555 1_555 no
C12B C13B 1.354(13) 1_555 1_555 no
C13B C14B 1.430(12) 1_555 1_555 no
C14B C15B 1.425(12) 1_555 1_555 no
C16B C17B 1.412(13) 1_555 1_555 no
C16B C21B 1.437(12) 1_555 1_555 no
C17B C18B 1.360(13) 1_555 1_555 no
C18B C19B 1.421(14) 1_555 1_555 no
C19B C20B 1.348(13) 1_555 1_555 no
C20B C21B 1.435(13) 1_555 1_555 no
C21B C22B 1.405(12) 1_555 1_555 no
Br1C C10C 1.900(10) 1_555 1_555 no
Br2C C13C 1.890(10) 1_555 1_555 no
Br3C C17C 1.899(10) 1_555 1_555 no
Br4C C20C 1.884(10) 1_555 1_555 no
N1C C2C 1.315(11) 1_555 1_555 no
N1C C9C 1.370(11) 1_555 1_555 no
N2C C6C 1.308(11) 1_555 1_555 no
N2C C16C 1.371(11) 1_555 1_555 no
C1C C2C 1.519(12) 1_555 1_555 no
C1C C5C 1.556(13) 1_555 1_555 no
C1C C8C 1.556(13) 1_555 1_555 no
C2C C3C 1.418(12) 1_555 1_555 no
C3C C4C 1.517(12) 1_555 1_555 no
C3C C15C 1.356(12) 1_555 1_555 no
C4C C5C 1.558(13) 1_555 1_555 no
C5C C6C 1.476(13) 1_555 1_555 no
C6C C7C 1.433(13) 1_555 1_555 no
C7C C8C 1.510(13) 1_555 1_555 no
C7C C22C 1.338(12) 1_555 1_555 no
C9C C10C 1.396(12) 1_555 1_555 no
C9C C14C 1.410(13) 1_555 1_555 no
C10C C11C 1.360(12) 1_555 1_555 no
C11C C12C 1.380(13) 1_555 1_555 no
C12C C13C 1.381(13) 1_555 1_555 no
C13C C14C 1.406(12) 1_555 1_555 no
C14C C15C 1.432(13) 1_555 1_555 no
C16C C17C 1.407(13) 1_555 1_555 no
C16C C21C 1.424(13) 1_555 1_555 no
C17C C18C 1.363(13) 1_555 1_555 no
C18C C19C 1.407(13) 1_555 1_555 no
C19C C20C 1.357(13) 1_555 1_555 no
C20C C21C 1.426(13) 1_555 1_555 no
C21C C22C 1.411(12) 1_555 1_555 no
ClCb1 C1Cb1 1.744(3) 1_555 1_555 no
C1Cb1 C2Cb1 1.390(3) 1_555 1_555 no
C1Cb1 C6Cb1 1.390(3) 1_555 1_555 no
C2Cb1 C3Cb1 1.390(4) 1_555 1_555 no
C3Cb1 C4Cb1 1.390(3) 1_555 1_555 no
C4Cb1 C5Cb1 1.390(3) 1_555 1_555 no
C5Cb1 C6Cb1 1.390(4) 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
C2A N1A C9A 117.1(9) 1_555 1_555 1_555 no
C6A N2A C16A 115.1(8) 1_555 1_555 1_555 no
C2A C1A C5A 103.3(8) 1_555 1_555 1_555 no
C2A C1A C8A 112.8(8) 1_555 1_555 1_555 no
C5A C1A C8A 107.9(7) 1_555 1_555 1_555 no
N1A C2A C1A 123.1(9) 1_555 1_555 1_555 no
N1A C2A C3A 125.0(10) 1_555 1_555 1_555 no
C1A C2A C3A 111.8(9) 1_555 1_555 1_555 no
C2A C3A C4A 110.9(9) 1_555 1_555 1_555 no
C2A C3A C15A 118.4(10) 1_555 1_555 1_555 no
C4A C3A C15A 130.6(10) 1_555 1_555 1_555 no
C3A C4A C5A 104.1(8) 1_555 1_555 1_555 no
C1A C5A C4A 106.3(8) 1_555 1_555 1_555 no
C1A C5A C6A 102.7(8) 1_555 1_555 1_555 no
C4A C5A C6A 113.4(9) 1_555 1_555 1_555 no
N2A C6A C5A 122.8(9) 1_555 1_555 1_555 no
N2A C6A C7A 125.1(9) 1_555 1_555 1_555 no
C5A C6A C7A 112.1(9) 1_555 1_555 1_555 no
C6A C7A C8A 111.5(8) 1_555 1_555 1_555 no
C6A C7A C22A 119.6(9) 1_555 1_555 1_555 no
C8A C7A C22A 128.9(9) 1_555 1_555 1_555 no
C1A C8A C7A 102.4(8) 1_555 1_555 1_555 no
N1A C9A C10A 119.8(9) 1_555 1_555 1_555 no
N1A C9A C14A 122.0(9) 1_555 1_555 1_555 no
C10A C9A C14A 118.2(9) 1_555 1_555 1_555 no
Br1A C10A C9A 118.3(8) 1_555 1_555 1_555 no
Br1A C10A C11A 119.5(8) 1_555 1_555 1_555 no
C9A C10A C11A 122.2(10) 1_555 1_555 1_555 no
C10A C11A C12A 120.6(10) 1_555 1_555 1_555 no
C11A C12A C13A 118.8(10) 1_555 1_555 1_555 no
Br2A C13A C12A 116.7(8) 1_555 1_555 1_555 no
Br2A C13A C14A 121.1(8) 1_555 1_555 1_555 no
C12A C13A C14A 122.3(10) 1_555 1_555 1_555 no
C9A C14A C13A 117.8(9) 1_555 1_555 1_555 no
C9A C14A C15A 117.5(9) 1_555 1_555 1_555 no
C13A C14A C15A 124.8(10) 1_555 1_555 1_555 no
C3A C15A C14A 119.9(10) 1_555 1_555 1_555 no
N2A C16A C17A 117.5(9) 1_555 1_555 1_555 no
N2A C16A C21A 123.9(9) 1_555 1_555 1_555 no
C17A C16A C21A 118.6(9) 1_555 1_555 1_555 no
Br3A C17A C16A 119.8(8) 1_555 1_555 1_555 no
Br3A C17A C18A 119.3(8) 1_555 1_555 1_555 no
C16A C17A C18A 120.9(10) 1_555 1_555 1_555 no
C17A C18A C19A 119.8(10) 1_555 1_555 1_555 no
C18A C19A C20A 121.8(10) 1_555 1_555 1_555 no
Br4A C20A C19A 120.1(8) 1_555 1_555 1_555 no
Br4A C20A C21A 120.0(8) 1_555 1_555 1_555 no
C19A C20A C21A 119.9(10) 1_555 1_555 1_555 no
C16A C21A C20A 119.0(9) 1_555 1_555 1_555 no
C16A C21A C22A 118.2(9) 1_555 1_555 1_555 no
C20A C21A C22A 122.8(9) 1_555 1_555 1_555 no
C7A C22A C21A 118.0(9) 1_555 1_555 1_555 no
C2B N1B C9B 115.9(8) 1_555 1_555 1_555 no
C6B N2B C16B 117.0(9) 1_555 1_555 1_555 no
C2B C1B C5B 103.3(8) 1_555 1_555 1_555 no
C2B C1B C8B 115.0(8) 1_555 1_555 1_555 no
C5B C1B C8B 107.7(8) 1_555 1_555 1_555 no
N1B C2B C1B 122.1(9) 1_555 1_555 1_555 no
N1B C2B C3B 124.9(9) 1_555 1_555 1_555 no
C1B C2B C3B 113.0(9) 1_555 1_555 1_555 no
C2B C3B C4B 110.6(8) 1_555 1_555 1_555 no
C2B C3B C15B 120.2(9) 1_555 1_555 1_555 no
C4B C3B C15B 129.2(9) 1_555 1_555 1_555 no
C3B C4B C5B 104.2(8) 1_555 1_555 1_555 no
C1B C5B C4B 106.4(7) 1_555 1_555 1_555 no
C1B C5B C6B 101.8(8) 1_555 1_555 1_555 no
C4B C5B C6B 113.2(8) 1_555 1_555 1_555 no
N2B C6B C5B 122.5(9) 1_555 1_555 1_555 no
N2B C6B C7B 124.8(9) 1_555 1_555 1_555 no
C5B C6B C7B 112.7(9) 1_555 1_555 1_555 no
C6B C7B C8B 109.6(9) 1_555 1_555 1_555 no
C6B C7B C22B 119.8(9) 1_555 1_555 1_555 no
C8B C7B C22B 130.6(9) 1_555 1_555 1_555 no
C1B C8B C7B 104.3(8) 1_555 1_555 1_555 no
N1B C9B C10B 118.8(9) 1_555 1_555 1_555 no
N1B C9B C14B 123.0(9) 1_555 1_555 1_555 no
C10B C9B C14B 118.2(9) 1_555 1_555 1_555 no
Br1B C10B C9B 119.2(7) 1_555 1_555 1_555 no
Br1B C10B C11B 119.2(8) 1_555 1_555 1_555 no
C9B C10B C11B 121.6(10) 1_555 1_555 1_555 no
C10B C11B C12B 120.5(10) 1_555 1_555 1_555 no
C11B C12B C13B 120.5(9) 1_555 1_555 1_555 no
Br2B C13B C12B 119.3(8) 1_555 1_555 1_555 no
Br2B C13B C14B 120.3(8) 1_555 1_555 1_555 no
C12B C13B C14B 120.3(10) 1_555 1_555 1_555 no
C9B C14B C13B 118.9(9) 1_555 1_555 1_555 no
C9B C14B C15B 118.4(8) 1_555 1_555 1_555 no
C13B C14B C15B 122.7(9) 1_555 1_555 1_555 no
C3B C15B C14B 117.6(9) 1_555 1_555 1_555 no
N2B C16B C17B 120.2(9) 1_555 1_555 1_555 no
N2B C16B C21B 121.8(9) 1_555 1_555 1_555 no
C17B C16B C21B 118.0(9) 1_555 1_555 1_555 no
Br3B C17B C16B 117.4(8) 1_555 1_555 1_555 no
Br3B C17B C18B 119.1(8) 1_555 1_555 1_555 no
C16B C17B C18B 123.4(10) 1_555 1_555 1_555 no
C17B C18B C19B 118.2(10) 1_555 1_555 1_555 no
C18B C19B C20B 120.9(10) 1_555 1_555 1_555 no
Br4B C20B C19B 118.5(8) 1_555 1_555 1_555 no
Br4B C20B C21B 119.4(8) 1_555 1_555 1_555 no
C19B C20B C21B 122.1(10) 1_555 1_555 1_555 no
C16B C21B C20B 117.2(9) 1_555 1_555 1_555 no
C16B C21B C22B 118.0(9) 1_555 1_555 1_555 no
C20B C21B C22B 124.6(9) 1_555 1_555 1_555 no
C7B C22B C21B 118.6(9) 1_555 1_555 1_555 no
C2C N1C C9C 116.6(8) 1_555 1_555 1_555 no
C6C N2C C16C 117.7(9) 1_555 1_555 1_555 no
C2C C1C C5C 103.0(8) 1_555 1_555 1_555 no
C2C C1C C8C 113.0(8) 1_555 1_555 1_555 no
C5C C1C C8C 106.5(8) 1_555 1_555 1_555 no
N1C C2C C1C 123.9(9) 1_555 1_555 1_555 no
N1C C2C C3C 125.0(9) 1_555 1_555 1_555 no
C1C C2C C3C 111.0(9) 1_555 1_555 1_555 no
C2C C3C C4C 111.3(8) 1_555 1_555 1_555 no
C2C C3C C15C 118.5(9) 1_555 1_555 1_555 no
C4C C3C C15C 130.2(10) 1_555 1_555 1_555 no
C3C C4C C5C 102.7(8) 1_555 1_555 1_555 no
C1C C5C C4C 107.7(8) 1_555 1_555 1_555 no
C1C C5C C6C 104.5(9) 1_555 1_555 1_555 no
C4C C5C C6C 113.6(8) 1_555 1_555 1_555 no
N2C C6C C5C 124.3(9) 1_555 1_555 1_555 no
N2C C6C C7C 124.0(9) 1_555 1_555 1_555 no
C5C C6C C7C 111.6(9) 1_555 1_555 1_555 no
C6C C7C C8C 109.9(9) 1_555 1_555 1_555 no
C6C C7C C22C 118.5(9) 1_555 1_555 1_555 no
C8C C7C C22C 131.5(10) 1_555 1_555 1_555 no
C1C C8C C7C 103.8(8) 1_555 1_555 1_555 no
N1C C9C C10C 118.6(9) 1_555 1_555 1_555 no
N1C C9C C14C 123.3(9) 1_555 1_555 1_555 no
C10C C9C C14C 118.0(9) 1_555 1_555 1_555 no
Br1C C10C C9C 119.5(7) 1_555 1_555 1_555 no
Br1C C10C C11C 118.7(8) 1_555 1_555 1_555 no
C9C C10C C11C 121.8(10) 1_555 1_555 1_555 no
C10C C11C C12C 120.9(10) 1_555 1_555 1_555 no
C11C C12C C13C 119.1(9) 1_555 1_555 1_555 no
Br2C C13C C12C 118.2(8) 1_555 1_555 1_555 no
Br2C C13C C14C 120.8(8) 1_555 1_555 1_555 no
C12C C13C C14C 121.0(10) 1_555 1_555 1_555 no
C9C C14C C13C 119.1(9) 1_555 1_555 1_555 no
C9C C14C C15C 117.2(9) 1_555 1_555 1_555 no
C13C C14C C15C 123.6(9) 1_555 1_555 1_555 no
C3C C15C C14C 119.3(9) 1_555 1_555 1_555 no
N2C C16C C17C 119.6(9) 1_555 1_555 1_555 no
N2C C16C C21C 121.8(9) 1_555 1_555 1_555 no
C17C C16C C21C 118.6(9) 1_555 1_555 1_555 no
Br3C C17C C16C 119.1(8) 1_555 1_555 1_555 no
Br3C C17C C18C 118.6(8) 1_555 1_555 1_555 no
C16C C17C C18C 122.3(10) 1_555 1_555 1_555 no
C17C C18C C19C 119.0(10) 1_555 1_555 1_555 no
C18C C19C C20C 120.7(10) 1_555 1_555 1_555 no
Br4C C20C C19C 118.3(8) 1_555 1_555 1_555 no
Br4C C20C C21C 120.3(8) 1_555 1_555 1_555 no
C19C C20C C21C 121.4(10) 1_555 1_555 1_555 no
C16C C21C C20C 117.8(9) 1_555 1_555 1_555 no
C16C C21C C22C 117.8(9) 1_555 1_555 1_555 no
C20C C21C C22C 124.4(9) 1_555 1_555 1_555 no
C7C C22C C21C 120.1(9) 1_555 1_555 1_555 no
ClCb1 C1Cb1 C2Cb1 119.9(1) 1_555 1_555 1_555 no
ClCb1 C1Cb1 C6Cb1 119.9(1) 1_555 1_555 1_555 no
C2Cb1 C1Cb1 C6Cb1 120.1(2) 1_555 1_555 1_555 no
C1Cb1 C2Cb1 C3Cb1 119.9(2) 1_555 1_555 1_555 no
C2Cb1 C3Cb1 C4Cb1 120.1(2) 1_555 1_555 1_555 no
C3Cb1 C4Cb1 C5Cb1 120.0(3) 1_555 1_555 1_555 no
C4Cb1 C5Cb1 C6Cb1 120.1(2) 1_555 1_555 1_555 no
C1Cb1 C6Cb1 C5Cb1 119.9(2) 1_555 1_555 1_555 no

data_DRB256
_database_code_depnum_ccdc_archive 'CCDC 219113'
_audit_creation_method           'RAELSPUB and manual entry'

_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         '3(C22 H12 Br4 N2),2.5(C6 H6),0.5(H2 O)'
_chemical_formula_sum            'C81 H52 Br12 N6 O0.5'
_chemical_formula_iupac          ?
_chemical_formula_weight         2076.2

# 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                   13.144(7)
_cell_length_b                   13.939(6)
_cell_length_c                   20.671(9)
_cell_angle_alpha                79.67(3)
_cell_angle_beta                 81.27(2)
_cell_angle_gamma                80.10(2)
_cell_volume                     3642(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      13
_cell_measurement_theta_max      17
_cell_measurement_temperature    294
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008.0
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.53

# 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            9373
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_theta_max         22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             8889
_reflns_number_gt                4159
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_ref         0.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     414
_refine_ls_goodness_of_fit_ref   1.51
_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         1.21
_refine_diff_density_min         -1.62
_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
Br1A 0.90420(14) 0.74399(12) 0.59817(8) 0.0710(5) Uani Br 1.0
Br2A 0.77175(14) 0.53482(11) 0.90117(8) 0.0677(5) Uani Br 1.0
Br3A 0.77076(16) 1.15238(12) 1.00975(9) 0.0848(6) Uani Br 1.0
Br4A 0.68418(13) 1.34939(10) 0.70802(9) 0.0635(5) Uani Br 1.0
N1A 0.9456(8) 0.8043(7) 0.7239(5) 0.043(2) Uani N 1.0
N2A 0.8756(8) 1.0777(7) 0.8824(5) 0.044(2) Uani N 1.0
C1A 1.0315(10) 0.9222(9) 0.7653(7) 0.047(2) Uani C 1.0
C2A 0.9700(9) 0.8368(8) 0.7746(7) 0.041(2) Uani C 1.0
C3A 0.9427(9) 0.8000(8) 0.8419(7) 0.041(2) Uani C 1.0
C4A 0.9800(10) 0.8589(8) 0.8862(7) 0.047(2) Uani C 1.0
C5A 1.0136(10) 0.9510(9) 0.8362(7) 0.047(2) Uani C 1.0
C6A 0.9270(10) 1.0391(8) 0.8317(7) 0.041(2) Uani C 1.0
C7A 0.9114(10) 1.0761(8) 0.7656(7) 0.041(2) Uani C 1.0
C8A 0.9840(10) 1.0144(9) 0.7184(7) 0.047(2) Uani C 1.0
C9A 0.8924(10) 0.7260(9) 0.7389(7) 0.041(2) Uani C 1.0
C10A 0.8624(10) 0.6874(9) 0.6860(7) 0.048(1) Uani C 1.0
C11A 0.8049(11) 0.6127(9) 0.6987(7) 0.051(2) Uani C 1.0
C12A 0.7752(10) 0.5685(9) 0.7646(7) 0.048(2) Uani C 1.0
C13A 0.8066(10) 0.6018(8) 0.8146(7) 0.044(2) Uani C 1.0
C14A 0.8617(10) 0.6816(8) 0.8051(7) 0.040(2) Uani C 1.0
C15A 0.8914(10) 0.7221(9) 0.8564(7) 0.041(2) Uani C 1.0
C16A 0.8025(10) 1.1610(9) 0.8692(7) 0.044(2) Uani C 1.0
C17A 0.7461(11) 1.2057(9) 0.9220(7) 0.052(1) Uani C 1.0
C18A 0.6756(11) 1.2857(9) 0.9114(7) 0.057(2) Uani C 1.0
C19A 0.6553(10) 1.3283(9) 0.8474(8) 0.054(3) Uani C 1.0
C20A 0.7093(10) 1.2861(9) 0.7947(7) 0.048(2) Uani C 1.0
C21A 0.7834(10) 1.2013(8) 0.8039(7) 0.042(2) Uani C 1.0
C22A 0.8387(10) 1.1559(8) 0.7506(7) 0.042(2) Uani C 1.0
Br1B 0.41163(14) 0.85755(11) 0.48431(8) 0.0697(5) Uani Br 1.0
Br2B 0.31007(13) 1.05678(10) 0.18543(8) 0.0613(5) Uani Br 1.0
Br3B 0.54749(13) 0.43772(11) 0.07278(8) 0.0610(5) Uani Br 1.0
Br4B 0.42334(13) 0.23136(10) 0.37850(8) 0.0600(5) Uani Br 1.0
N1B 0.5084(8) 0.7846(7) 0.3564(5) 0.043(1) Uani N 1.0
N2B 0.5803(7) 0.5064(7) 0.1966(5) 0.039(2) Uani N 1.0
C1B 0.6442(10) 0.6610(9) 0.3080(7) 0.044(2) Uani C 1.0
C2B 0.5581(10) 0.7468(8) 0.3041(7) 0.040(2) Uani C 1.0
C3B 0.5402(10) 0.7831(8) 0.2382(6) 0.040(2) Uani C 1.0
C4B 0.6105(9) 0.7232(8) 0.1914(6) 0.042(2) Uani C 1.0
C5B 0.6591(10) 0.6313(9) 0.2373(7) 0.043(2) Uani C 1.0
C6B 0.6036(9) 0.5436(8) 0.2466(7) 0.039(2) Uani C 1.0
C7B 0.5763(10) 0.5068(9) 0.3136(7) 0.041(2) Uani C 1.0
C8B 0.6132(10) 0.5687(9) 0.3565(6) 0.045(1) Uani C 1.0
C9B 0.4343(10) 0.8640(9) 0.3448(7) 0.043(2) Uani C 1.0
C10B 0.3788(11) 0.9111(9) 0.3981(7) 0.050(2) Uani C 1.0
C11B 0.3046(11) 0.9900(10) 0.3886(8) 0.056(3) Uani C 1.0
C12B 0.2847(11) 1.0328(9) 0.3242(8) 0.056(3) Uani C 1.0
C13B 0.3358(10) 0.9928(9) 0.2721(7) 0.050(2) Uani C 1.0
C14B 0.4130(10) 0.9076(8) 0.2792(7) 0.043(2) Uani C 1.0
C15B 0.4684(10) 0.8636(8) 0.2240(6) 0.041(2) Uani C 1.0
C16B 0.5327(10) 0.4259(9) 0.2132(7) 0.039(2) Uani C 1.0
C17B 0.5095(10) 0.3790(9) 0.1608(7) 0.042(2) Uani C 1.0
C18B 0.4640(10) 0.2965(9) 0.1745(7) 0.046(2) Uani C 1.0
C19B 0.4377(10) 0.2521(8) 0.2398(7) 0.049(2) Uani C 1.0
C20B 0.4611(10) 0.2928(9) 0.2905(7) 0.047(2) Uani C 1.0
C21B 0.5062(10) 0.3817(8) 0.2799(7) 0.041(1) Uani C 1.0
C22B 0.5312(10) 0.4257(8) 0.3312(6) 0.043(1) Uani C 1.0
Br1C 0.74447(15) 0.83150(12) 0.46625(8) 0.0766(6) Uani Br 1.0
Br2C 0.65168(14) 1.04341(11) 0.16831(8) 0.0688(6) Uani Br 1.0
Br3C 0.88706(14) 0.43414(12) 0.05379(8) 0.0747(6) Uani Br 1.0
Br4C 0.74678(13) 0.24208(11) 0.35983(9) 0.0668(5) Uani Br 1.0
N1C 0.8589(8) 0.7743(7) 0.3369(5) 0.046(2) Uani N 1.0
N2C 0.9266(8) 0.5030(7) 0.1774(5) 0.042(2) Uani N 1.0
C1C 0.9968(10) 0.6529(9) 0.2874(7) 0.050(3) Uani C 1.0
C2C 0.9098(10) 0.7404(8) 0.2841(7) 0.045(2) Uani C 1.0
C3C 0.8945(10) 0.7746(9) 0.2175(7) 0.045(2) Uani C 1.0
C4C 0.9651(10) 0.7151(9) 0.1711(7) 0.050(2) Uani C 1.0
C5C 1.0110(10) 0.6237(9) 0.2171(7) 0.049(2) Uani C 1.0
C6C 0.9530(9) 0.5376(8) 0.2268(7) 0.042(2) Uani C 1.0
C7C 0.9242(10) 0.5028(8) 0.2953(7) 0.041(2) Uani C 1.0
C8C 0.9653(10) 0.5601(9) 0.3378(7) 0.048(2) Uani C 1.0
C9C 0.7836(10) 0.8531(9) 0.3255(7) 0.046(2) Uani C 1.0
C10C 0.7215(11) 0.8945(9) 0.3801(7) 0.052(2) Uani C 1.0
C11C 0.6477(11) 0.9729(9) 0.3717(7) 0.056(2) Uani C 1.0
C12C 0.6253(11) 1.0190(9) 0.3074(8) 0.055(3) Uani C 1.0
C13C 0.6834(11) 0.9816(9) 0.2544(7) 0.051(3) Uani C 1.0
C14C 0.7607(10) 0.8976(9) 0.2603(7) 0.046(2) Uani C 1.0
C15C 0.8204(10) 0.8557(8) 0.2058(7) 0.046(2) Uani C 1.0
C16C 0.8726(10) 0.4262(8) 0.1935(7) 0.040(2) Uani C 1.0
C17C 0.8427(10) 0.3851(9) 0.1430(7) 0.046(2) Uani C 1.0
C18C 0.7854(10) 0.3102(9) 0.1559(7) 0.049(2) Uani C 1.0
C19C 0.7543(10) 0.2696(9) 0.2219(7) 0.047(2) Uani C 1.0
C20C 0.7853(10) 0.3036(8) 0.2712(7) 0.043(2) Uani C 1.0
C21C 0.8414(9) 0.3840(8) 0.2608(7) 0.039(2) Uani C 1.0
C22C 0.8710(10) 0.4251(8) 0.3118(7) 0.040(2) Uani C 1.0
C1Bz1 -0.0716(11) 0.0803(9) 0.4933(10) 0.126(7) Uani C 0.5
C2Bz1 -0.0048(18) 0.0696(11) 0.5376(8) 0.129(8) Uani C 0.5
C3Bz1 0.0668(12) -0.0107(17) 0.5444(7) 0.123(7) Uani C 0.5
C4Bz1 0.0716(11) -0.0803(9) 0.5067(10) 0.126(7) Uani C 0.5
C5Bz1 0.0048(18) -0.0696(11) 0.4624(8) 0.129(8) Uani C 0.5
C6Bz1 -0.0668(12) 0.0107(17) 0.4556(7) 0.123(7) Uani C 0.5
C1Bz2 0.3854(22) 0.2687(21) 0.9899(9) 0.147(6) Uani C 1.0
C2Bz2 0.2887(25) 0.2943(10) 0.9741(8) 0.137(7) Uani C 1.0
C3Bz2 0.2305(9) 0.2249(27) 0.9737(8) 0.154(6) Uani C 1.0
C4Bz2 0.2691(24) 0.1299(21) 0.9890(10) 0.189(7) Uani C 1.0
C5Bz2 0.3659(27) 0.1043(11) 1.0048(9) 0.198(9) Uani C 1.0
C6Bz2 0.4240(10) 0.1737(28) 1.0052(8) 0.172(9) Uani C 1.0
C1Bz3 0.6870(17) 0.3865(16) 0.5318(7) 0.135(7) Uani C 1.0
C2Bz3 0.6628(10) 0.4839(17) 0.5292(7) 0.120(5) Uani C 1.0
C3Bz3 0.7379(20) 0.5390(8) 0.5249(7) 0.132(6) Uani C 1.0
C4Bz3 0.8371(15) 0.4967(19) 0.5232(7) 0.168(9) Uani C 1.0
C5Bz3 0.8612(11) 0.3992(20) 0.5258(8) 0.194(9) Uani C 1.0
C6Bz3 0.7862(22) 0.3441(8) 0.5301(7) 0.173(9) Uani C 1.0
OW1 0.0485(25) 0.0482(21) 0.9666(18) 0.149(9) Uani O 0.5
HC1A 1.1070 0.9017 0.7505 0.057 Uani H 1.0
H1C4A 1.0404 0.8201 0.9081 0.056 Uani H 1.0
H2C4A 0.9227 0.8797 0.9209 0.048 Uani H 1.0
HC5A 1.0781 0.9697 0.8475 0.056 Uani H 1.0
H1C8A 1.0397 1.0518 0.6931 0.056 Uani H 1.0
H2C8A 0.9442 0.9945 0.6866 0.047 Uani H 1.0
HC11A 0.7831 0.5885 0.6609 0.059 Uani H 1.0
HC12A 0.7321 0.5139 0.7738 0.054 Uani H 1.0
HC15A 0.8740 0.6924 0.9037 0.046 Uani H 1.0
HC18A 0.6366 1.3159 0.9501 0.067 Uani H 1.0
HC19A 0.6023 1.3885 0.8399 0.061 Uani H 1.0
HC22A 0.8251 1.1813 0.7038 0.046 Uani H 1.0
HC1B 0.7092 0.6801 0.3184 0.050 Uani H 1.0
H1C4B 0.6657 0.7610 0.1657 0.049 Uani H 1.0
H2C4B 0.5700 0.7034 0.1599 0.040 Uani H 1.0
HC5B 0.7346 0.6132 0.2217 0.049 Uani H 1.0
H1C8B 0.6745 0.5312 0.3779 0.052 Uani H 1.0
H2C8B 0.5559 0.5886 0.3915 0.045 Uani H 1.0
HC11B 0.2636 1.0181 0.4276 0.064 Uani H 1.0
HC12B 0.2321 1.0934 0.3171 0.064 Uani H 1.0
HC15B 0.4548 0.8908 0.1774 0.045 Uani H 1.0
HC18B 0.4490 0.2665 0.1370 0.051 Uani H 1.0
HC19B 0.4027 0.1919 0.2493 0.055 Uani H 1.0
HC22B 0.5155 0.3969 0.3790 0.048 Uani H 1.0
HC1C 1.0622 0.6719 0.2972 0.060 Uani H 1.0
H1C4C 1.0213 0.7524 0.1463 0.060 Uani H 1.0
H2C4C 0.9255 0.6960 0.1389 0.049 Uani H 1.0
HC5C 1.0863 0.6038 0.2017 0.058 Uani H 1.0
H1C8C 1.0272 0.5206 0.3578 0.057 Uani H 1.0
H2C8C 0.9105 0.5805 0.3740 0.048 Uani H 1.0
HC11C 0.6076 0.9996 0.4114 0.064 Uani H 1.0
HC12C 0.5690 1.0767 0.3010 0.062 Uani H 1.0
HC15C 0.8083 0.8853 0.1593 0.051 Uani H 1.0
HC18C 0.7653 0.2838 0.1185 0.056 Uani H 1.0
HC19C 0.7097 0.2161 0.2317 0.053 Uani H 1.0
HC22C 0.8528 0.3971 0.3595 0.045 Uani H 1.0
HC1Bz1 -0.1252 0.1404 0.4882 0.156 Uani H 0.5
HC2Bz1 -0.0084 0.1217 0.5658 0.166 Uani H 0.5
HC3Bz1 0.1168 -0.0187 0.5776 0.147 Uani H 0.5
HC4Bz1 0.1252 -0.1404 0.5118 0.156 Uani H 0.5
HC5Bz1 0.0084 -0.1217 0.4342 0.166 Uani H 0.5
HC6Bz1 -0.1168 0.0187 0.4224 0.147 Uani H 0.5
HC1Bz2 0.4291 0.3207 0.9903 0.248 Uani H 1.0
HC2Bz2 0.2597 0.3655 0.9627 0.229 Uani H 1.0
HC3Bz2 0.1579 0.2441 0.9618 0.253 Uani H 1.0
HC4Bz2 0.2255 0.0779 0.9886 0.322 Uani H 1.0
HC5Bz2 0.3948 0.0331 1.0162 0.335 Uani H 1.0
HC6Bz2 0.4966 0.1545 1.0170 0.285 Uani H 1.0
HC1Bz3 0.6307 0.3451 0.5351 0.204 Uani H 1.0
HC2Bz3 0.5885 0.5156 0.5305 0.185 Uani H 1.0
HC3Bz3 0.7198 0.6120 0.5229 0.199 Uani H 1.0
HC4Bz3 0.8933 0.5380 0.5199 0.260 Uani H 1.0
HC5Bz3 0.9356 0.3675 0.5246 0.313 Uani H 1.0
HC6Bz3 0.8043 0.2711 0.5321 0.271 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
Br1A 0.092(1) 0.075(1) 0.043(1) -0.005(1) -0.007(1) -0.0094(9) Br
Br2A 0.090(1) 0.055(1) 0.057(1) -0.0220(9) -0.003(1) -0.0008(9) Br
Br3A 0.130(2) 0.068(1) 0.053(1) 0.004(1) -0.015(1) -0.0162(9) Br
Br4A 0.070(1) 0.048(1) 0.071(1) -0.0012(9) -0.026(1) 0.0024(9) Br
N1A 0.042(2) 0.036(2) 0.047(3) 0.000(1) 0.002(2) -0.011(2) N
N2A 0.050(3) 0.034(2) 0.049(3) 0.001(2) -0.014(2) -0.010(2) N
C1A 0.035(3) 0.038(2) 0.067(4) -0.001(1) 0.000(2) -0.012(2) C
C2A 0.035(3) 0.034(2) 0.052(3) 0.001(1) -0.002(2) -0.010(2) C
C3A 0.040(3) 0.032(2) 0.050(3) 0.002(2) -0.011(2) -0.008(2) C
C4A 0.050(3) 0.034(2) 0.059(4) 0.002(2) -0.022(4) -0.009(2) C
C5A 0.039(2) 0.035(2) 0.067(4) 0.001(2) -0.015(3) -0.011(2) C
C6A 0.040(2) 0.033(2) 0.052(3) -0.001(1) -0.010(2) -0.008(2) C
C7A 0.039(2) 0.033(2) 0.049(3) -0.003(2) -0.003(2) -0.006(2) C
C8A 0.043(3) 0.038(2) 0.056(3) -0.006(2) 0.007(3) -0.008(2) C
C9A 0.043(2) 0.034(2) 0.045(3) 0.002(1) -0.004(2) -0.011(2) C
C10A 0.059(3) 0.037(2) 0.048(3) 0.002(2) -0.008(2) -0.014(2) C
C11A 0.062(4) 0.035(2) 0.057(4) 0.002(2) -0.017(3) -0.014(2) C
C12A 0.053(3) 0.032(2) 0.062(5) -0.001(2) -0.016(3) -0.010(2) C
C13A 0.048(3) 0.031(2) 0.053(3) -0.002(1) -0.011(2) -0.007(2) C
C14A 0.041(2) 0.031(2) 0.047(3) 0.001(1) -0.008(2) -0.007(2) C
C15A 0.045(3) 0.031(2) 0.046(3) 0.001(2) -0.011(2) -0.006(2) C
C16A 0.050(2) 0.033(2) 0.049(3) 0.001(1) -0.010(2) -0.011(2) C
C17A 0.066(4) 0.038(2) 0.053(3) 0.003(2) -0.009(3) -0.017(2) C
C18A 0.067(5) 0.040(2) 0.065(5) 0.005(2) -0.007(4) -0.022(3) C
C19A 0.056(4) 0.036(2) 0.071(6) 0.007(2) -0.013(4) -0.018(3) C
C20A 0.051(4) 0.032(2) 0.061(4) 0.003(2) -0.015(3) -0.010(2) C
C21A 0.045(2) 0.031(2) 0.050(3) 0.001(1) -0.010(2) -0.008(2) C
C22A 0.045(3) 0.032(2) 0.047(3) -0.003(2) -0.006(2) -0.005(2) C
Br1B 0.102(2) 0.064(1) 0.041(1) -0.004(1) -0.004(1) -0.0142(9) Br
Br2B 0.070(1) 0.042(1) 0.071(1) -0.0009(9) -0.028(1) 0.0023(9) Br
Br3B 0.087(1) 0.060(1) 0.036(1) -0.0091(9) -0.0106(9) -0.0071(8) Br
Br4B 0.077(1) 0.047(1) 0.050(1) -0.0105(9) -0.0025(9) 0.0035(8) Br
N1B 0.048(3) 0.040(2) 0.041(3) -0.003(2) -0.008(2) -0.011(2) N
N2B 0.039(2) 0.037(2) 0.039(3) 0.002(2) -0.002(2) -0.009(2) N
C1B 0.042(2) 0.043(3) 0.047(4) -0.001(2) -0.010(2) -0.011(2) C
C2B 0.043(2) 0.038(2) 0.040(3) -0.003(2) -0.006(2) -0.008(2) C
C3B 0.044(2) 0.035(2) 0.039(3) -0.006(2) -0.002(2) -0.005(2) C
C4B 0.043(2) 0.041(2) 0.041(3) -0.008(2) 0.002(3) -0.007(2) C
C5B 0.038(3) 0.043(3) 0.046(4) -0.002(1) -0.003(2) -0.011(2) C
C6B 0.039(3) 0.037(2) 0.040(3) 0.002(1) -0.006(2) -0.008(2) C
C7B 0.045(3) 0.035(2) 0.040(3) 0.004(2) -0.012(2) -0.004(2) C
C8B 0.049(3) 0.042(3) 0.043(3) 0.003(2) -0.016(3) -0.007(2) C
C9B 0.050(3) 0.038(2) 0.044(3) -0.003(2) -0.007(2) -0.013(2) C
C10B 0.057(4) 0.046(3) 0.052(3) -0.002(3) -0.007(3) -0.022(3) C
C11B 0.061(5) 0.046(3) 0.065(4) 0.001(3) -0.008(4) -0.028(3) C
C12B 0.063(5) 0.036(2) 0.072(5) 0.003(2) -0.012(4) -0.021(3) C
C13B 0.060(4) 0.030(2) 0.060(4) 0.000(1) -0.011(3) -0.010(2) C
C14B 0.052(2) 0.031(2) 0.047(3) -0.003(2) -0.007(2) -0.008(2) C
C15B 0.050(2) 0.031(2) 0.041(3) -0.007(2) -0.004(2) -0.002(2) C
C16B 0.042(2) 0.032(2) 0.041(3) 0.004(2) -0.006(2) -0.008(2) C
C17B 0.045(2) 0.036(2) 0.045(3) 0.004(2) -0.004(2) -0.013(2) C
C18B 0.052(3) 0.033(2) 0.054(3) 0.004(2) -0.008(2) -0.014(2) C
C19B 0.060(3) 0.028(2) 0.058(3) 0.002(1) -0.013(3) -0.006(2) C
C20B 0.060(4) 0.028(2) 0.051(3) 0.002(2) -0.014(3) 0.000(2) C
C21B 0.049(3) 0.029(2) 0.043(3) 0.004(2) -0.012(2) -0.002(2) C
C22B 0.052(3) 0.033(2) 0.040(3) 0.004(2) -0.015(3) 0.000(2) C
Br1C 0.113(2) 0.068(1) 0.045(1) 0.002(1) -0.014(1) -0.0084(9) Br
Br2C 0.089(2) 0.052(1) 0.056(1) 0.0088(9) -0.015(1) 0.0020(9) Br
Br3C 0.102(2) 0.072(1) 0.047(1) -0.008(1) -0.008(1) -0.0085(9) Br
Br4C 0.075(1) 0.051(1) 0.067(1) -0.0091(9) -0.011(1) 0.0117(9) Br
N1C 0.048(2) 0.035(2) 0.058(3) 0.000(2) -0.015(2) -0.011(2) N
N2C 0.041(3) 0.032(2) 0.050(3) 0.002(1) -0.001(3) -0.006(2) N
C1C 0.038(2) 0.038(2) 0.075(5) 0.001(2) -0.015(3) -0.012(2) C
C2C 0.040(2) 0.034(2) 0.062(3) -0.001(2) -0.011(2) -0.009(2) C
C3C 0.043(2) 0.031(2) 0.058(3) -0.003(2) -0.002(2) -0.005(2) C
C4C 0.046(3) 0.035(2) 0.064(3) -0.005(2) 0.006(3) -0.007(2) C
C5C 0.036(3) 0.037(2) 0.072(4) -0.001(2) -0.002(2) -0.010(2) C
C6C 0.035(3) 0.032(2) 0.056(3) 0.002(1) -0.005(2) -0.007(2) C
C7C 0.037(3) 0.032(2) 0.053(3) 0.005(2) -0.013(3) -0.005(2) C
C8C 0.045(3) 0.037(2) 0.064(4) 0.006(2) -0.023(4) -0.009(2) C
C9C 0.049(3) 0.032(2) 0.056(3) 0.000(1) -0.010(2) -0.010(2) C
C10C 0.062(4) 0.035(2) 0.058(3) 0.001(2) -0.009(3) -0.014(3) C
C11C 0.065(5) 0.035(2) 0.066(5) 0.003(2) -0.004(4) -0.016(3) C
C12C 0.061(5) 0.031(2) 0.071(6) 0.006(2) -0.007(4) -0.011(2) C
C13C 0.057(4) 0.028(2) 0.064(4) 0.004(1) -0.008(4) -0.006(2) C
C14C 0.049(3) 0.029(2) 0.056(3) 0.001(1) -0.007(2) -0.005(2) C
C15C 0.051(3) 0.029(2) 0.055(3) -0.002(2) -0.003(2) -0.003(2) C
C16C 0.041(2) 0.030(2) 0.046(3) 0.003(1) -0.005(2) -0.006(2) C
C17C 0.054(3) 0.034(2) 0.048(3) 0.002(2) -0.007(2) -0.009(2) C
C18C 0.057(4) 0.035(2) 0.056(3) 0.001(2) -0.012(2) -0.012(2) C
C19C 0.050(3) 0.031(2) 0.060(3) -0.001(2) -0.009(2) -0.009(2) C
C20C 0.045(2) 0.028(2) 0.052(3) 0.001(1) -0.007(2) -0.004(2) C
C21C 0.039(2) 0.028(2) 0.047(3) 0.004(1) -0.008(2) -0.004(2) C
C22C 0.042(3) 0.029(2) 0.047(3) 0.005(2) -0.012(2) -0.002(2) C
C1Bz1 0.110(9) 0.134(9) 0.107(9) 0.031(9) -0.003(9) -0.004(9) C
C2Bz1 0.148(9) 0.123(9) 0.103(9) 0.009(9) -0.015(9) -0.011(9) C
C3Bz1 0.105(9) 0.142(9) 0.109(9) 0.002(9) -0.019(9) 0.000(9) C
C4Bz1 0.110(9) 0.134(9) 0.107(9) 0.031(9) -0.003(9) -0.004(9) C
C5Bz1 0.148(9) 0.123(9) 0.103(9) 0.009(9) -0.015(9) -0.011(9) C
C6Bz1 0.105(9) 0.142(9) 0.109(9) 0.002(9) -0.019(9) 0.000(9) C
C1Bz2 0.172(9) 0.194(9) 0.112(9) -0.111(9) 0.031(9) -0.084(9) C
C2Bz2 0.190(9) 0.123(9) 0.095(8) -0.043(9) 0.027(9) -0.025(8) C
C3Bz2 0.146(9) 0.250(9) 0.095(9) -0.078(9) 0.007(7) -0.077(9) C
C4Bz2 0.259(9) 0.184(9) 0.160(9) -0.153(9) 0.097(9) -0.109(9) C
C5Bz2 0.292(9) 0.127(9) 0.130(9) -0.020(9) 0.087(9) -0.011(9) C
C6Bz2 0.162(9) 0.264(9) 0.082(9) -0.012(9) 0.002(9) -0.038(9) C
C1Bz3 0.207(9) 0.138(9) 0.079(8) -0.095(9) 0.021(9) -0.030(9) C
C2Bz3 0.132(9) 0.150(9) 0.088(6) -0.040(8) 0.017(7) -0.049(7) C
C3Bz3 0.207(9) 0.122(9) 0.080(8) -0.076(9) 0.013(9) -0.028(8) C
C4Bz3 0.159(9) 0.282(9) 0.096(9) -0.122(9) 0.045(9) -0.084(9) C
C5Bz3 0.155(9) 0.311(9) 0.131(9) 0.021(9) -0.015(9) -0.133(9) C
C6Bz3 0.279(9) 0.139(9) 0.106(9) 0.012(9) -0.042(9) -0.058(9) C
OW1 0.143(9) 0.144(9) 0.174(9) 0.017(9) -0.051(9) -0.074(9) O

# 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
Br1A C10A 1.883(13) 1_555 1_555 no
Br2A C13A 1.892(13) 1_555 1_555 no
Br3A C17A 1.885(14) 1_555 1_555 no
Br4A C20A 1.898(13) 1_555 1_555 no
N1A C2A 1.313(15) 1_555 1_555 no
N1A C9A 1.361(14) 1_555 1_555 no
N2A C6A 1.306(14) 1_555 1_555 no
N2A C16A 1.389(14) 1_555 1_555 no
C1A C2A 1.520(16) 1_555 1_555 no
C1A C5A 1.559(18) 1_555 1_555 no
C1A C8A 1.563(17) 1_555 1_555 no
C2A C3A 1.407(16) 1_555 1_555 no
C3A C4A 1.514(16) 1_555 1_555 no
C3A C15A 1.340(15) 1_555 1_555 no
C4A C5A 1.579(17) 1_555 1_555 no
C5A C6A 1.525(16) 1_555 1_555 no
C6A C7A 1.402(16) 1_555 1_555 no
C7A C8A 1.529(16) 1_555 1_555 no
C7A C22A 1.360(15) 1_555 1_555 no
C9A C10A 1.431(16) 1_555 1_555 no
C9A C14A 1.425(16) 1_555 1_555 no
C10A C11A 1.355(16) 1_555 1_555 no
C11A C12A 1.417(17) 1_555 1_555 no
C12A C13A 1.347(16) 1_555 1_555 no
C13A C14A 1.398(15) 1_555 1_555 no
C14A C15A 1.416(16) 1_555 1_555 no
C16A C17A 1.403(17) 1_555 1_555 no
C16A C21A 1.407(16) 1_555 1_555 no
C17A C18A 1.330(16) 1_555 1_555 no
C18A C19A 1.395(18) 1_555 1_555 no
C19A C20A 1.372(17) 1_555 1_555 no
C20A C21A 1.401(15) 1_555 1_555 no
C21A C22A 1.409(16) 1_555 1_555 no
Br1B C10B 1.885(14) 1_555 1_555 no
Br2B C13B 1.903(14) 1_555 1_555 no
Br3B C17B 1.886(13) 1_555 1_555 no
Br4B C20B 1.897(13) 1_555 1_555 no
N1B C2B 1.319(14) 1_555 1_555 no
N1B C9B 1.356(14) 1_555 1_555 no
N2B C6B 1.330(14) 1_555 1_555 no
N2B C16B 1.345(14) 1_555 1_555 no
C1B C2B 1.499(16) 1_555 1_555 no
C1B C5B 1.563(17) 1_555 1_555 no
C1B C8B 1.555(16) 1_555 1_555 no
C2B C3B 1.404(16) 1_555 1_555 no
C3B C4B 1.496(16) 1_555 1_555 no
C3B C15B 1.357(15) 1_555 1_555 no
C4B C5B 1.555(16) 1_555 1_555 no
C5B C6B 1.498(16) 1_555 1_555 no
C6B C7B 1.401(16) 1_555 1_555 no
C7B C8B 1.518(16) 1_555 1_555 no
C7B C22B 1.334(15) 1_555 1_555 no
C9B C10B 1.424(17) 1_555 1_555 no
C9B C14B 1.428(17) 1_555 1_555 no
C10B C11B 1.347(16) 1_555 1_555 no
C11B C12B 1.400(18) 1_555 1_555 no
C12B C13B 1.336(17) 1_555 1_555 no
C13B C14B 1.425(15) 1_555 1_555 no
C14B C15B 1.432(16) 1_555 1_555 no
C16B C17B 1.451(16) 1_555 1_555 no
C16B C21B 1.422(16) 1_555 1_555 no
C17B C18B 1.353(15) 1_555 1_555 no
C18B C19B 1.398(17) 1_555 1_555 no
C19B C20B 1.371(17) 1_555 1_555 no
C20B C21B 1.432(15) 1_555 1_555 no
C21B C22B 1.419(16) 1_555 1_555 no
Br1C C10C 1.881(14) 1_555 1_555 no
Br2C C13C 1.904(14) 1_555 1_555 no
Br3C C17C 1.888(13) 1_555 1_555 no
Br4C C20C 1.909(13) 1_555 1_555 no
N1C C2C 1.308(15) 1_555 1_555 no
N1C C9C 1.359(14) 1_555 1_555 no
N2C C6C 1.316(15) 1_555 1_555 no
N2C C16C 1.351(14) 1_555 1_555 no
C1C C2C 1.522(16) 1_555 1_555 no
C1C C5C 1.552(18) 1_555 1_555 no
C1C C8C 1.582(17) 1_555 1_555 no
C2C C3C 1.405(17) 1_555 1_555 no
C3C C4C 1.489(17) 1_555 1_555 no
C3C C15C 1.371(15) 1_555 1_555 no
C4C C5C 1.538(16) 1_555 1_555 no
C5C C6C 1.497(16) 1_555 1_555 no
C6C C7C 1.427(17) 1_555 1_555 no
C7C C8C 1.496(16) 1_555 1_555 no
C7C C22C 1.355(15) 1_555 1_555 no
C9C C10C 1.435(17) 1_555 1_555 no
C9C C14C 1.431(17) 1_555 1_555 no
C10C C11C 1.337(16) 1_555 1_555 no
C11C C12C 1.418(18) 1_555 1_555 no
C12C C13C 1.365(18) 1_555 1_555 no
C13C C14C 1.415(16) 1_555 1_555 no
C14C C15C 1.425(17) 1_555 1_555 no
C16C C17C 1.406(16) 1_555 1_555 no
C16C C21C 1.437(16) 1_555 1_555 no
C17C C18C 1.355(16) 1_555 1_555 no
C18C C19C 1.406(17) 1_555 1_555 no
C19C C20C 1.339(16) 1_555 1_555 no
C20C C21C 1.413(15) 1_555 1_555 no
C21C C22C 1.414(16) 1_555 1_555 no
C1Bz1 C2Bz1 1.334(5) 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
C2A N1A C9A 116.0(11) 1_555 1_555 1_555 no
C6A N2A C16A 117.2(11) 1_555 1_555 1_555 no
C2A C1A C5A 102.0(11) 1_555 1_555 1_555 no
C2A C1A C8A 112.6(11) 1_555 1_555 1_555 no
C5A C1A C8A 106.3(10) 1_555 1_555 1_555 no
N1A C2A C1A 121.7(12) 1_555 1_555 1_555 no
N1A C2A C3A 125.7(12) 1_555 1_555 1_555 no
C1A C2A C3A 112.6(12) 1_555 1_555 1_555 no
C2A C3A C4A 110.7(11) 1_555 1_555 1_555 no
C2A C3A C15A 118.0(13) 1_555 1_555 1_555 no
C4A C3A C15A 131.3(13) 1_555 1_555 1_555 no
C3A C4A C5A 103.0(11) 1_555 1_555 1_555 no
C1A C5A C4A 107.2(10) 1_555 1_555 1_555 no
C1A C5A C6A 103.7(11) 1_555 1_555 1_555 no
C4A C5A C6A 112.9(11) 1_555 1_555 1_555 no
N2A C6A C5A 124.8(12) 1_555 1_555 1_555 no
N2A C6A C7A 123.8(12) 1_555 1_555 1_555 no
C5A C6A C7A 111.4(12) 1_555 1_555 1_555 no
C6A C7A C8A 110.7(11) 1_555 1_555 1_555 no
C6A C7A C22A 120.9(13) 1_555 1_555 1_555 no
C8A C7A C22A 128.5(13) 1_555 1_555 1_555 no
C1A C8A C7A 104.1(11) 1_555 1_555 1_555 no
N1A C9A C10A 118.9(12) 1_555 1_555 1_555 no
N1A C9A C14A 123.4(12) 1_555 1_555 1_555 no
C10A C9A C14A 117.7(12) 1_555 1_555 1_555 no
Br1A C10A C9A 118.2(10) 1_555 1_555 1_555 no
Br1A C10A C11A 120.8(11) 1_555 1_555 1_555 no
C9A C10A C11A 121.0(13) 1_555 1_555 1_555 no
C10A C11A C12A 121.1(13) 1_555 1_555 1_555 no
C11A C12A C13A 118.3(12) 1_555 1_555 1_555 no
Br2A C13A C12A 116.4(10) 1_555 1_555 1_555 no
Br2A C13A C14A 120.2(10) 1_555 1_555 1_555 no
C12A C13A C14A 123.4(13) 1_555 1_555 1_555 no
C9A C14A C13A 118.4(13) 1_555 1_555 1_555 no
C9A C14A C15A 116.4(12) 1_555 1_555 1_555 no
C13A C14A C15A 125.2(13) 1_555 1_555 1_555 no
C3A C15A C14A 120.5(12) 1_555 1_555 1_555 no
N2A C16A C17A 119.3(13) 1_555 1_555 1_555 no
N2A C16A C21A 121.5(12) 1_555 1_555 1_555 no
C17A C16A C21A 119.2(12) 1_555 1_555 1_555 no
Br3A C17A C16A 119.7(10) 1_555 1_555 1_555 no
Br3A C17A C18A 119.1(11) 1_555 1_555 1_555 no
C16A C17A C18A 121.3(14) 1_555 1_555 1_555 no
C17A C18A C19A 121.2(14) 1_555 1_555 1_555 no
C18A C19A C20A 118.9(12) 1_555 1_555 1_555 no
Br4A C20A C19A 117.7(10) 1_555 1_555 1_555 no
Br4A C20A C21A 120.6(10) 1_555 1_555 1_555 no
C19A C20A C21A 121.6(13) 1_555 1_555 1_555 no
C16A C21A C20A 117.9(12) 1_555 1_555 1_555 no
C16A C21A C22A 119.5(12) 1_555 1_555 1_555 no
C20A C21A C22A 122.6(13) 1_555 1_555 1_555 no
C7A C22A C21A 117.1(12) 1_555 1_555 1_555 no
C2B N1B C9B 116.8(11) 1_555 1_555 1_555 no
C6B N2B C16B 116.2(11) 1_555 1_555 1_555 no
C2B C1B C5B 103.2(10) 1_555 1_555 1_555 no
C2B C1B C8B 113.4(11) 1_555 1_555 1_555 no
C5B C1B C8B 105.3(10) 1_555 1_555 1_555 no
N1B C2B C1B 123.6(12) 1_555 1_555 1_555 no
N1B C2B C3B 124.9(12) 1_555 1_555 1_555 no
C1B C2B C3B 111.6(12) 1_555 1_555 1_555 no
C2B C3B C4B 110.9(11) 1_555 1_555 1_555 no
C2B C3B C15B 120.5(12) 1_555 1_555 1_555 no
C4B C3B C15B 128.6(12) 1_555 1_555 1_555 no
C3B C4B C5B 104.1(10) 1_555 1_555 1_555 no
C1B C5B C4B 105.9(10) 1_555 1_555 1_555 no
C1B C5B C6B 103.9(11) 1_555 1_555 1_555 no
C4B C5B C6B 114.7(11) 1_555 1_555 1_555 no
N2B C6B C5B 123.5(12) 1_555 1_555 1_555 no
N2B C6B C7B 123.8(12) 1_555 1_555 1_555 no
C5B C6B C7B 112.8(12) 1_555 1_555 1_555 no
C6B C7B C8B 109.1(12) 1_555 1_555 1_555 no
C6B C7B C22B 120.9(12) 1_555 1_555 1_555 no
C8B C7B C22B 129.9(13) 1_555 1_555 1_555 no
C1B C8B C7B 105.3(11) 1_555 1_555 1_555 no
N1B C9B C10B 120.5(13) 1_555 1_555 1_555 no
N1B C9B C14B 122.2(12) 1_555 1_555 1_555 no
C10B C9B C14B 117.2(12) 1_555 1_555 1_555 no
Br1B C10B C9B 117.3(10) 1_555 1_555 1_555 no
Br1B C10B C11B 120.5(11) 1_555 1_555 1_555 no
C9B C10B C11B 122.2(14) 1_555 1_555 1_555 no
C10B C11B C12B 120.1(14) 1_555 1_555 1_555 no
C11B C12B C13B 120.2(13) 1_555 1_555 1_555 no
Br2B C13B C12B 118.5(11) 1_555 1_555 1_555 no
Br2B C13B C14B 119.2(10) 1_555 1_555 1_555 no
C12B C13B C14B 122.2(13) 1_555 1_555 1_555 no
C9B C14B C13B 118.0(12) 1_555 1_555 1_555 no
C9B C14B C15B 119.1(12) 1_555 1_555 1_555 no
C13B C14B C15B 122.9(13) 1_555 1_555 1_555 no
C3B C15B C14B 116.5(12) 1_555 1_555 1_555 no
N2B C16B C17B 119.0(12) 1_555 1_555 1_555 no
N2B C16B C21B 123.4(12) 1_555 1_555 1_555 no
C17B C16B C21B 117.6(12) 1_555 1_555 1_555 no
Br3B C17B C16B 116.8(9) 1_555 1_555 1_555 no
Br3B C17B C18B 121.6(11) 1_555 1_555 1_555 no
C16B C17B C18B 121.6(13) 1_555 1_555 1_555 no
C17B C18B C19B 121.4(13) 1_555 1_555 1_555 no
C18B C19B C20B 118.5(12) 1_555 1_555 1_555 no
Br4B C20B C19B 117.4(10) 1_555 1_555 1_555 no
Br4B C20B C21B 119.4(10) 1_555 1_555 1_555 no
C19B C20B C21B 123.1(13) 1_555 1_555 1_555 no
C16B C21B C20B 117.7(13) 1_555 1_555 1_555 no
C16B C21B C22B 117.8(12) 1_555 1_555 1_555 no
C20B C21B C22B 124.4(13) 1_555 1_555 1_555 no
C7B C22B C21B 117.7(12) 1_555 1_555 1_555 no
C2C N1C C9C 115.9(12) 1_555 1_555 1_555 no
C6C N2C C16C 116.9(11) 1_555 1_555 1_555 no
C2C C1C C5C 103.6(11) 1_555 1_555 1_555 no
C2C C1C C8C 113.0(11) 1_555 1_555 1_555 no
C5C C1C C8C 106.4(10) 1_555 1_555 1_555 no
N1C C2C C1C 123.0(13) 1_555 1_555 1_555 no
N1C C2C C3C 127.7(12) 1_555 1_555 1_555 no
C1C C2C C3C 109.2(12) 1_555 1_555 1_555 no
C2C C3C C4C 112.3(12) 1_555 1_555 1_555 no
C2C C3C C15C 116.5(13) 1_555 1_555 1_555 no
C4C C3C C15C 131.1(13) 1_555 1_555 1_555 no
C3C C4C C5C 103.7(12) 1_555 1_555 1_555 no
C1C C5C C4C 106.3(10) 1_555 1_555 1_555 no
C1C C5C C6C 103.4(11) 1_555 1_555 1_555 no
C4C C5C C6C 114.7(11) 1_555 1_555 1_555 no
N2C C6C C5C 123.3(12) 1_555 1_555 1_555 no
N2C C6C C7C 124.6(12) 1_555 1_555 1_555 no
C5C C6C C7C 112.0(12) 1_555 1_555 1_555 no
C6C C7C C8C 110.4(12) 1_555 1_555 1_555 no
C6C C7C C22C 118.7(12) 1_555 1_555 1_555 no
C8C C7C C22C 130.9(13) 1_555 1_555 1_555 no
C1C C8C C7C 103.3(11) 1_555 1_555 1_555 no
N1C C9C C10C 120.3(13) 1_555 1_555 1_555 no
N1C C9C C14C 122.8(13) 1_555 1_555 1_555 no
C10C C9C C14C 116.9(12) 1_555 1_555 1_555 no
Br1C C10C C9C 117.3(10) 1_555 1_555 1_555 no
Br1C C10C C11C 119.9(11) 1_555 1_555 1_555 no
C9C C10C C11C 122.7(13) 1_555 1_555 1_555 no
C10C C11C C12C 121.2(14) 1_555 1_555 1_555 no
C11C C12C C13C 117.6(13) 1_555 1_555 1_555 no
Br2C C13C C12C 117.1(10) 1_555 1_555 1_555 no
Br2C C13C C14C 119.0(11) 1_555 1_555 1_555 no
C12C C13C C14C 123.7(14) 1_555 1_555 1_555 no
C9C C14C C13C 117.8(13) 1_555 1_555 1_555 no
C9C C14C C15C 117.4(12) 1_555 1_555 1_555 no
C13C C14C C15C 124.8(13) 1_555 1_555 1_555 no
C3C C15C C14C 119.7(13) 1_555 1_555 1_555 no
N2C C16C C17C 119.8(12) 1_555 1_555 1_555 no
N2C C16C C21C 123.1(12) 1_555 1_555 1_555 no
C17C C16C C21C 117.1(12) 1_555 1_555 1_555 no
Br3C C17C C16C 118.6(10) 1_555 1_555 1_555 no
Br3C C17C C18C 118.7(11) 1_555 1_555 1_555 no
C16C C17C C18C 122.7(13) 1_555 1_555 1_555 no
C17C C18C C19C 120.2(13) 1_555 1_555 1_555 no
C18C C19C C20C 118.9(12) 1_555 1_555 1_555 no
Br4C C20C C19C 117.6(10) 1_555 1_555 1_555 no
Br4C C20C C21C 119.2(10) 1_555 1_555 1_555 no
C19C C20C C21C 123.3(13) 1_555 1_555 1_555 no
C16C C21C C20C 117.7(13) 1_555 1_555 1_555 no
C16C C21C C22C 117.4(12) 1_555 1_555 1_555 no
C20C C21C C22C 124.9(12) 1_555 1_555 1_555 no
C7C C22C C21C 119.2(12) 1_555 1_555 1_555 no
C2Bz1 C1Bz1 C6Bz1 120.0 1_555 1_555 1_555 no