#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503873.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503873
loop_
_publ_author_name
'Parrish, Damon A.'
'Deschamps, Jeffrey R.'
'Gilardi, Richard D.'
'Butcher, Raymond J.'
_publ_section_title
;
 Polymorphs of Picryl Bromide
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              57
_journal_paper_doi               10.1021/cg700727n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C6 H2 Br N3 O6'
_chemical_formula_sum            'C6 H2 Br N3 O6'
_chemical_formula_weight         292.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.2450(10)
_cell_angle_beta                 90.1160(10)
_cell_angle_gamma                119.8960(10)
_cell_formula_units_Z            18
_cell_length_a                   14.90860(10)
_cell_length_b                   14.90830(10)
_cell_length_c                   22.6784(2)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.13
_cell_measurement_theta_min      3.42
_cell_volume                     4344.89(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22131
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         67.18
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 22000
_diffrn_standards_number         252
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_coef       0.00081(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2601
_refine_ls_number_reflns         18038
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                16970
_reflns_number_total             18038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hapbr06t.cif
_cod_data_source_block           hapbr06t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4344.89(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4503873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.39498(6) 0.99995(5) 0.08241(4) 0.0729(2) Uani 1 1 d . . .
C101 C 0.3227(4) 0.8558(4) 0.0855(2) 0.0473(12) Uani 1 1 d . . .
C201 C 0.3721(4) 0.8001(4) 0.0921(2) 0.0466(12) Uani 1 1 d . . .
N201 N 0.4862(4) 0.8549(4) 0.0955(3) 0.0665(14) Uani 1 1 d . . .
O101 O 0.5302(4) 0.8689(6) 0.0504(3) 0.118(2) Uani 1 1 d . . .
O201 O 0.5281(4) 0.8771(7) 0.1429(3) 0.154(3) Uani 1 1 d . . .
C301 C 0.3194(4) 0.6944(4) 0.0942(2) 0.0486(12) Uani 1 1 d . . .
H301 H 0.3548 0.6582 0.0972 0.058 Uiso 1 1 calc R . .
C401 C 0.2128(4) 0.6432(4) 0.0918(2) 0.0461(12) Uani 1 1 d . . .
N401 N 0.1571(5) 0.5305(4) 0.0944(3) 0.0650(14) Uani 1 1 d . . .
O301 O 0.2032(5) 0.4832(3) 0.0816(3) 0.104(2) Uani 1 1 d . . .
O401 O 0.0678(4) 0.4908(4) 0.1075(3) 0.0876(15) Uani 1 1 d . . .
C501 C 0.1591(4) 0.6938(4) 0.0859(3) 0.0518(13) Uani 1 1 d . . .
H501 H 0.0871 0.6580 0.0838 0.062 Uiso 1 1 calc R . .
C601 C 0.2144(4) 0.7991(4) 0.0832(2) 0.0465(12) Uani 1 1 d . . .
N601 N 0.1555(4) 0.8533(4) 0.0758(2) 0.0592(12) Uani 1 1 d . . .
O501 O 0.1313(6) 0.8841(6) 0.1194(3) 0.111(2) Uani 1 1 d . . .
O601 O 0.1322(6) 0.8598(7) 0.0279(3) 0.139(3) Uani 1 1 d . . .
Br02 Br 0.77713(6) 0.37795(6) 0.08749(3) 0.06663(18) Uani 1 1 d . . .
C102 C 0.7041(4) 0.4501(4) 0.0887(2) 0.0449(11) Uani 1 1 d . . .
C202 C 0.5971(4) 0.3994(4) 0.0906(2) 0.0441(12) Uani 1 1 d . . .
N202 N 0.5371(4) 0.2849(4) 0.0924(2) 0.0541(12) Uani 1 1 d . . .
O102 O 0.5339(5) 0.2318(3) 0.0488(2) 0.0911(16) Uani 1 1 d . . .
O202 O 0.4955(4) 0.2543(3) 0.1372(2) 0.0794(13) Uani 1 1 d . . .
C302 C 0.5419(4) 0.4508(4) 0.0926(2) 0.0459(12) Uani 1 1 d . . .
H302 H 0.4703 0.4152 0.0949 0.055 Uiso 1 1 calc R . .
C402 C 0.5970(4) 0.5573(4) 0.0911(3) 0.0484(12) Uani 1 1 d . . .
N402 N 0.5382(5) 0.6129(4) 0.0910(3) 0.0646(14) Uani 1 1 d . . .
O302 O 0.4481(4) 0.5655(4) 0.1042(3) 0.0798(14) Uani 1 1 d . . .
O402 O 0.5826(5) 0.7001(4) 0.0776(3) 0.0941(18) Uani 1 1 d . . .
C502 C 0.7031(4) 0.6126(4) 0.0889(3) 0.0504(13) Uani 1 1 d . . .
H502 H 0.7384 0.6842 0.0874 0.061 Uiso 1 1 calc R . .
C602 C 0.7547(4) 0.5580(4) 0.0888(3) 0.0483(12) Uani 1 1 d . . .
N602 N 0.8686(4) 0.6157(4) 0.0869(3) 0.0634(13) Uani 1 1 d . . .
O502 O 0.9178(4) 0.6590(5) 0.1321(3) 0.112(2) Uani 1 1 d . . .
O602 O 0.9050(4) 0.6234(6) 0.0398(3) 0.127(3) Uani 1 1 d . . .
Br03 Br -0.22863(5) -0.00211(6) 0.07478(3) 0.06816(18) Uani 1 1 d . . .
C103 C -0.0837(4) 0.0680(4) 0.0735(2) 0.0426(11) Uani 1 1 d . . .
C203 C -0.0256(4) 0.1735(4) 0.0683(2) 0.0418(11) Uani 1 1 d . . .
N203 N -0.0772(4) 0.2357(4) 0.0641(2) 0.0553(12) Uani 1 1 d . . .
O103 O -0.1251(4) 0.2429(5) 0.1051(2) 0.0881(16) Uani 1 1 d . . .
O203 O -0.0639(5) 0.2805(4) 0.0203(3) 0.0941(16) Uani 1 1 d . . .
C303 C 0.0793(4) 0.2244(4) 0.0669(2) 0.0468(12) Uani 1 1 d . . .
H303 H 0.1164 0.2955 0.0638 0.056 Uiso 1 1 calc R . .
C403 C 0.1296(4) 0.1684(4) 0.0700(2) 0.0481(12) Uani 1 1 d . . .
N403 N 0.2434(4) 0.2216(5) 0.0674(3) 0.0684(15) Uani 1 1 d . . .
O303 O 0.2877(4) 0.3145(4) 0.0616(3) 0.0965(18) Uani 1 1 d . . .
O403 O 0.2850(4) 0.1707(6) 0.0704(3) 0.109(2) Uani 1 1 d . . .
C503 C 0.0763(4) 0.0636(4) 0.0749(3) 0.0495(13) Uani 1 1 d . . .
H503 H 0.1109 0.0265 0.0774 0.059 Uiso 1 1 calc R . .
C603 C -0.0292(5) 0.0154(4) 0.0760(2) 0.0479(12) Uani 1 1 d . . .
N603 N -0.0850(5) -0.0971(4) 0.0810(2) 0.0602(13) Uani 1 1 d . . .
O503 O -0.0991(6) -0.1547(4) 0.0396(3) 0.116(2) Uani 1 1 d . . .
O603 O -0.1080(9) -0.1247(4) 0.1283(3) 0.187(5) Uani 1 1 d . . .
Br04 Br 0.74020(6) -0.01317(4) 0.24571(3) 0.06698(18) Uani 1 1 d . . .
C104 C 0.8127(4) 0.1310(4) 0.2442(2) 0.0435(11) Uani 1 1 d . . .
C204 C 0.7627(4) 0.1871(4) 0.2376(2) 0.0446(11) Uani 1 1 d . . .
N204 N 0.6491(4) 0.1360(4) 0.2345(2) 0.0594(12) Uani 1 1 d . . .
O104 O 0.6028(4) 0.0935(5) 0.2759(3) 0.0916(16) Uani 1 1 d . . .
O204 O 0.6080(4) 0.1409(5) 0.1898(3) 0.0997(17) Uani 1 1 d . . .
C304 C 0.8160(4) 0.2941(4) 0.2353(2) 0.0475(12) Uani 1 1 d . . .
H304 H 0.7810 0.3304 0.2310 0.057 Uiso 1 1 calc R . .
C404 C 0.9220(4) 0.3440(4) 0.2395(2) 0.0461(12) Uani 1 1 d . . .
N404 N 0.9800(5) 0.4572(4) 0.2367(2) 0.0639(14) Uani 1 1 d . . .
O304 O 0.9314(5) 0.5003(4) 0.2314(3) 0.105(2) Uani 1 1 d . . .
O404 O 1.0739(4) 0.4994(4) 0.2388(3) 0.0900(16) Uani 1 1 d . . .
C504 C 0.9763(4) 0.2931(4) 0.2453(3) 0.0491(12) Uani 1 1 d . . .
H504 H 1.0483 0.3289 0.2480 0.059 Uiso 1 1 calc R . .
C604 C 0.9199(4) 0.1864(4) 0.2469(2) 0.0456(12) Uani 1 1 d . . .
N604 N 0.9780(4) 0.1323(4) 0.2541(2) 0.0572(12) Uani 1 1 d . . .
O504 O 1.0086(5) 0.1077(5) 0.2102(2) 0.109(2) Uani 1 1 d . . .
O604 O 0.9956(6) 0.1190(6) 0.3026(3) 0.118(2) Uani 1 1 d . . .
Br05 Br 0.35983(6) 0.61036(6) 0.24373(3) 0.06841(18) Uani 1 1 d . . .
C105 C 0.4309(4) 0.5372(4) 0.2460(2) 0.0457(11) Uani 1 1 d . . .
C205 C 0.5385(4) 0.5873(4) 0.2517(2) 0.0476(12) Uani 1 1 d . . .
N205 N 0.5977(4) 0.7022(4) 0.2571(3) 0.0701(15) Uani 1 1 d . . .
O105 O 0.6211(5) 0.7421(4) 0.2123(3) 0.114(2) Uani 1 1 d . . .
O205 O 0.6247(6) 0.7462(4) 0.3048(3) 0.146(3) Uani 1 1 d . . .
C305 C 0.5923(4) 0.5357(4) 0.2544(2) 0.0506(13) Uani 1 1 d . . .
H305 H 0.6643 0.5715 0.2578 0.061 Uiso 1 1 calc R . .
C405 C 0.5360(4) 0.4283(4) 0.2517(2) 0.0483(12) Uani 1 1 d . . .
N405 N 0.5936(5) 0.3729(4) 0.2563(3) 0.0705(15) Uani 1 1 d . . .
O305 O 0.6827(4) 0.4161(5) 0.2423(3) 0.110(2) Uani 1 1 d . . .
O405 O 0.5461(5) 0.2861(4) 0.2728(3) 0.0954(17) Uani 1 1 d . . .
C505 C 0.4303(4) 0.3747(4) 0.2463(3) 0.0505(13) Uani 1 1 d . . .
H505 H 0.3936 0.3025 0.2451 0.061 Uiso 1 1 calc R . .
C605 C 0.3799(4) 0.4293(4) 0.2427(2) 0.0449(12) Uani 1 1 d . . .
N605 N 0.2655(4) 0.3701(4) 0.2376(2) 0.0583(12) Uani 1 1 d . . .
O505 O 0.2241(4) 0.3387(7) 0.1902(3) 0.152(3) Uani 1 1 d . . .
O605 O 0.2196(4) 0.3509(6) 0.2808(2) 0.114(2) Uani 1 1 d . . .
Br06 Br 1.36552(5) 0.99045(6) 0.25856(3) 0.06977(18) Uani 1 1 d . . .
C106 C 1.2207(4) 0.9184(4) 0.2579(2) 0.0459(11) Uani 1 1 d . . .
C206 C 1.1641(4) 0.8134(4) 0.2607(2) 0.0443(11) Uani 1 1 d . . .
N206 N 1.2173(4) 0.7519(4) 0.2658(2) 0.0504(11) Uani 1 1 d . . .
O106 O 1.2648(4) 0.7467(4) 0.2237(2) 0.0808(14) Uani 1 1 d . . .
O206 O 1.2063(4) 0.7086(3) 0.30980(19) 0.0700(11) Uani 1 1 d . . .
C306 C 1.0578(4) 0.7584(4) 0.2609(2) 0.0444(11) Uani 1 1 d . . .
H306 H 1.0219 0.6873 0.2640 0.053 Uiso 1 1 calc R . .
C406 C 1.0069(4) 0.8131(4) 0.2564(2) 0.0442(11) Uani 1 1 d . . .
N406 N 0.8922(4) 0.7562(4) 0.2555(2) 0.0590(12) Uani 1 1 d . . .
O306 O 0.8506(3) 0.6683(4) 0.2709(2) 0.0808(14) Uani 1 1 d . . .
O406 O 0.8475(4) 0.7986(5) 0.2403(3) 0.0896(16) Uani 1 1 d . . .
C506 C 1.0579(4) 0.9187(4) 0.2533(3) 0.0529(13) Uani 1 1 d . . .
H506 H 1.0220 0.9546 0.2508 0.063 Uiso 1 1 calc R . .
C606 C 1.1649(4) 0.9693(4) 0.2540(2) 0.0490(12) Uani 1 1 d . . .
N606 N 1.2192(5) 1.0827(4) 0.2501(3) 0.0662(15) Uani 1 1 d . . .
O506 O 1.2403(7) 1.1395(4) 0.2931(3) 0.150(3) Uani 1 1 d . . .
O606 O 1.2341(7) 1.1119(4) 0.2030(3) 0.150(3) Uani 1 1 d . . .
Br07 Br 0.36144(6) 0.59433(4) 0.41433(3) 0.06873(19) Uani 1 1 d . . .
C107 C 0.2888(4) 0.4502(4) 0.4175(2) 0.0434(11) Uani 1 1 d . . .
C207 C 0.3382(4) 0.3938(4) 0.4203(2) 0.0409(11) Uani 1 1 d . . .
N207 N 0.4532(3) 0.4488(4) 0.4224(2) 0.0522(11) Uani 1 1 d . . .
O107 O 0.4935(4) 0.4590(7) 0.3775(2) 0.140(3) Uani 1 1 d . . .
O207 O 0.4989(4) 0.4769(6) 0.4677(2) 0.126(3) Uani 1 1 d . . .
C307 C 0.2874(4) 0.2879(4) 0.4223(2) 0.0444(11) Uani 1 1 d . . .
H307 H 0.3230 0.2517 0.4242 0.053 Uiso 1 1 calc R . .
C407 C 0.1801(4) 0.2378(4) 0.4214(2) 0.0430(12) Uani 1 1 d . . .
N407 N 0.1233(4) 0.1254(4) 0.4258(2) 0.0590(13) Uani 1 1 d . . .
O307 O 0.1709(5) 0.0785(4) 0.4211(3) 0.103(2) Uani 1 1 d . . .
O407 O 0.0312(4) 0.0855(3) 0.4358(3) 0.0852(15) Uani 1 1 d . . .
C507 C 0.1269(4) 0.2897(4) 0.4177(2) 0.0468(12) Uani 1 1 d . . .
H507 H 0.0548 0.2541 0.4168 0.056 Uiso 1 1 calc R . .
C607 C 0.1808(4) 0.3944(4) 0.4154(2) 0.0439(11) Uani 1 1 d . . .
N607 N 0.1227(4) 0.4488(4) 0.4104(3) 0.0597(13) Uani 1 1 d . . .
O507 O 0.0846(6) 0.4436(6) 0.3638(3) 0.120(2) Uani 1 1 d . . .
O607 O 0.1158(7) 0.4950(7) 0.4531(3) 0.148(3) Uani 1 1 d . . .
Br08 Br 0.73542(6) -0.03940(6) 0.41624(4) 0.07137(19) Uani 1 1 d . . .
C108 C 0.6651(4) 0.0354(4) 0.4160(2) 0.0453(11) Uani 1 1 d . . .
C208 C 0.5571(4) -0.0142(4) 0.4120(2) 0.0457(12) Uani 1 1 d . . .
N208 N 0.4952(5) -0.1293(4) 0.4090(3) 0.0688(15) Uani 1 1 d . . .
O108 O 0.5018(6) -0.1718(4) 0.4489(3) 0.114(2) Uani 1 1 d . . .
O208 O 0.4392(5) -0.1726(4) 0.3647(3) 0.1077(19) Uani 1 1 d . . .
C308 C 0.5050(4) 0.0389(4) 0.4113(2) 0.0479(12) Uani 1 1 d . . .
H308 H 0.4330 0.0042 0.4079 0.057 Uiso 1 1 calc R . .
C408 C 0.5630(4) 0.1470(4) 0.4157(2) 0.0462(12) Uani 1 1 d . . .
N408 N 0.5080(4) 0.2057(4) 0.4169(3) 0.0710(15) Uani 1 1 d . . .
O308 O 0.4149(4) 0.1580(5) 0.4081(3) 0.108(2) Uani 1 1 d . . .
O408 O 0.5590(5) 0.2991(4) 0.4273(3) 0.113(2) Uani 1 1 d . . .
C508 C 0.6695(4) 0.1992(4) 0.4178(3) 0.0510(13) Uani 1 1 d . . .
H508 H 0.7075 0.2714 0.4193 0.061 Uiso 1 1 calc R . .
C608 C 0.7171(4) 0.1422(4) 0.4177(2) 0.0450(12) Uani 1 1 d . . .
N608 N 0.8317(3) 0.2006(4) 0.4192(2) 0.0542(11) Uani 1 1 d . . .
O508 O 0.8711(4) 0.2430(5) 0.3767(3) 0.1033(19) Uani 1 1 d . . .
O608 O 0.8776(4) 0.2004(6) 0.4609(3) 0.123(2) Uani 1 1 d . . .
Br09 Br -0.27153(5) -0.40670(6) 0.40834(3) 0.06974(18) Uani 1 1 d . . .
C109 C -0.1265(4) -0.3380(4) 0.4134(2) 0.0447(11) Uani 1 1 d . . .
C209 C -0.0657(4) -0.2310(4) 0.4162(2) 0.0442(11) Uani 1 1 d . . .
N209 N -0.1170(4) -0.1675(4) 0.4153(3) 0.0588(13) Uani 1 1 d . . .
O109 O -0.1591(5) -0.1587(5) 0.4581(3) 0.108(2) Uani 1 1 d . . .
O209 O -0.1114(4) -0.1264(4) 0.3707(2) 0.0892(15) Uani 1 1 d . . .
C309 C 0.0402(4) -0.1785(4) 0.4191(2) 0.0456(12) Uani 1 1 d . . .
H309 H 0.0787 -0.1065 0.4200 0.055 Uiso 1 1 calc R . .
C409 C 0.0867(4) -0.2387(4) 0.4208(2) 0.0427(11) Uani 1 1 d . . .
N409 N 0.2020(3) -0.1842(4) 0.4250(2) 0.0540(11) Uani 1 1 d . . .
O309 O 0.2472(3) -0.0966(3) 0.4102(3) 0.0838(15) Uani 1 1 d . . .
O409 O 0.2407(3) -0.2316(4) 0.4430(2) 0.0689(12) Uani 1 1 d . . .
C509 C 0.0325(4) -0.3443(4) 0.4173(2) 0.0448(11) Uani 1 1 d . . .
H509 H 0.0663 -0.3824 0.4182 0.054 Uiso 1 1 calc R . .
C609 C -0.0740(4) -0.3930(4) 0.4122(2) 0.0463(12) Uani 1 1 d . . .
N609 N -0.1321(4) -0.5074(4) 0.4070(3) 0.0623(13) Uani 1 1 d . . .
O509 O -0.1430(7) -0.5528(4) 0.3611(3) 0.153(3) Uani 1 1 d . . .
O609 O -0.1650(7) -0.5482(4) 0.4497(3) 0.145(3) Uani 1 1 d . . .
Br10 Br 0.54248(7) 0.19902(5) 0.59076(4) 0.0785(2) Uani 1 1 d . . .
C110 C 0.6156(5) 0.3430(4) 0.5866(2) 0.0486(12) Uani 1 1 d . . .
C210 C 0.5661(4) 0.4004(4) 0.5840(2) 0.0445(12) Uani 1 1 d . . .
N210 N 0.4525(4) 0.3495(4) 0.5863(3) 0.0607(13) Uani 1 1 d . . .
O110 O 0.4006(4) 0.2850(5) 0.5466(3) 0.115(2) Uani 1 1 d . . .
O210 O 0.4194(4) 0.3736(5) 0.6288(2) 0.0897(15) Uani 1 1 d . . .
C310 C 0.6192(4) 0.5067(4) 0.5808(2) 0.0436(11) Uani 1 1 d . . .
H310 H 0.5849 0.5445 0.5809 0.052 Uiso 1 1 calc R . .
C410 C 0.7241(4) 0.5535(4) 0.5774(2) 0.0397(11) Uani 1 1 d . . .
N410 N 0.7835(4) 0.6662(3) 0.5720(2) 0.0521(11) Uani 1 1 d . . .
O310 O 0.7422(4) 0.7156(3) 0.5886(2) 0.0754(13) Uani 1 1 d . . .
O410 O 0.8691(3) 0.7015(3) 0.5517(2) 0.0672(11) Uani 1 1 d . . .
C510 C 0.7793(4) 0.5017(4) 0.5797(2) 0.0458(12) Uani 1 1 d . . .
H510 H 0.8510 0.5362 0.5780 0.055 Uiso 1 1 calc R . .
C610 C 0.7223(4) 0.3956(4) 0.5847(3) 0.0475(12) Uani 1 1 d . . .
N610 N 0.7808(5) 0.3429(4) 0.5903(3) 0.0675(14) Uani 1 1 d . . .
O610 O 0.8060(8) 0.3349(8) 0.6378(3) 0.162(4) Uani 1 1 d . . .
O510 O 0.7998(9) 0.3066(8) 0.5478(4) 0.167(4) Uani 1 1 d . . .
Br11 Br 0.17012(6) 0.83474(6) 0.58572(3) 0.06934(19) Uani 1 1 d . . .
C111 C 0.2408(4) 0.7603(4) 0.5824(2) 0.0418(11) Uani 1 1 d . . .
C211 C 0.3466(4) 0.8081(4) 0.5797(2) 0.0427(11) Uani 1 1 d . . .
N211 N 0.4064(4) 0.9223(4) 0.5790(2) 0.0549(12) Uani 1 1 d . . .
O111 O 0.4367(6) 0.9734(4) 0.6238(3) 0.126(3) Uani 1 1 d . . .
O211 O 0.4253(6) 0.9569(4) 0.5328(3) 0.121(2) Uani 1 1 d . . .
C311 C 0.3998(4) 0.7552(4) 0.5769(2) 0.0452(12) Uani 1 1 d . . .
H311 H 0.4714 0.7895 0.5745 0.054 Uiso 1 1 calc R . .
C411 C 0.3431(4) 0.6492(4) 0.5779(2) 0.0432(11) Uani 1 1 d . . .
N411 N 0.3975(4) 0.5890(4) 0.5736(3) 0.0597(13) Uani 1 1 d . . .
O311 O 0.4909(4) 0.6367(5) 0.5784(3) 0.107(2) Uani 1 1 d . . .
O411 O 0.3451(4) 0.4949(3) 0.5638(3) 0.0818(14) Uani 1 1 d . . .
C511 C 0.2371(4) 0.5958(4) 0.5812(2) 0.0430(11) Uani 1 1 d . . .
H511 H 0.2005 0.5239 0.5816 0.052 Uiso 1 1 calc R . .
C611 C 0.1874(4) 0.6528(4) 0.5838(2) 0.0422(11) Uani 1 1 d . . .
N611 N 0.0757(4) 0.5970(4) 0.5887(2) 0.0577(12) Uani 1 1 d . . .
O511 O 0.0424(4) 0.5697(5) 0.6354(3) 0.109(2) Uani 1 1 d . . .
O611 O 0.0223(4) 0.5845(7) 0.5462(3) 0.129(3) Uani 1 1 d . . .
Br12 Br 1.17541(5) 1.19932(6) 0.58540(3) 0.06849(18) Uani 1 1 d . . .
C112 C 1.0305(4) 1.1320(4) 0.5847(2) 0.0443(12) Uani 1 1 d . . .
C212 C 0.9709(4) 1.0254(4) 0.5856(2) 0.0453(12) Uani 1 1 d . . .
N212 N 1.0225(4) 0.9626(4) 0.5870(3) 0.0653(14) Uani 1 1 d . . .
O112 O 1.0620(5) 0.9504(5) 0.5436(3) 0.1036(19) Uani 1 1 d . . .
O212 O 1.0171(5) 0.9236(5) 0.6322(3) 0.111(2) Uani 1 1 d . . .
C312 C 0.8652(4) 0.9740(4) 0.5858(2) 0.0460(12) Uani 1 1 d . . .
H312 H 0.8272 0.9022 0.5866 0.055 Uiso 1 1 calc R . .
C412 C 0.8175(4) 1.0315(4) 0.5849(3) 0.0483(12) Uani 1 1 d . . .
N412 N 0.7043(4) 0.9797(4) 0.5834(3) 0.0700(16) Uani 1 1 d . . .
O312 O 0.6578(4) 0.8869(4) 0.5873(3) 0.106(2) Uani 1 1 d . . .
O412 O 0.6627(4) 1.0286(5) 0.5760(4) 0.120(3) Uani 1 1 d . . .
C512 C 0.8717(4) 1.1387(4) 0.5849(3) 0.0483(12) Uani 1 1 d . . .
H512 H 0.8378 1.1769 0.5852 0.058 Uiso 1 1 calc R . .
C612 C 0.9770(4) 1.1856(4) 0.5846(2) 0.0423(11) Uani 1 1 d D A .
N612 N 1.0346(4) 1.2995(4) 0.5847(2) 0.0550(12) Uani 1 1 d D . .
O512 O 1.0246(6) 1.3510(4) 0.6255(3) 0.0778(18) Uani 0.833(10) 1 d PD A 1
O612 O 1.0896(6) 1.3363(3) 0.5440(3) 0.090(2) Uani 0.833(10) 1 d PD A 1
O51' O 1.083(2) 1.3511(5) 0.6296(6) 0.0778(18) Uani 0.167(10) 1 d PD A 2
O61' O 1.025(2) 1.3364(6) 0.5412(8) 0.090(2) Uani 0.167(10) 1 d PD A 2
Br13 Br 0.78893(6) 0.88575(4) 0.73439(3) 0.06514(17) Uani 1 1 d . . .
C113 C 0.7133(4) 0.7419(4) 0.7368(2) 0.0443(11) Uani 1 1 d . . .
C213 C 0.7610(4) 0.6824(4) 0.7337(2) 0.0413(10) Uani 1 1 d . . .
N213 N 0.8744(3) 0.7309(4) 0.7290(2) 0.0500(10) Uani 1 1 d . . .
O113 O 0.9286(3) 0.7926(4) 0.7697(2) 0.0744(13) Uani 1 1 d . . .
O213 O 0.9042(3) 0.7026(4) 0.68564(19) 0.0695(11) Uani 1 1 d . . .
C313 C 0.7057(4) 0.5747(4) 0.7349(2) 0.0453(11) Uani 1 1 d . . .
H313 H 0.7389 0.5358 0.7325 0.054 Uiso 1 1 calc R . .
C413 C 0.6007(4) 0.5284(4) 0.7399(2) 0.0454(11) Uani 1 1 d . . .
N413 N 0.5424(4) 0.4147(4) 0.7429(2) 0.0576(12) Uani 1 1 d . . .
O313 O 0.5851(4) 0.3656(3) 0.7258(2) 0.0758(13) Uani 1 1 d . . .
O413 O 0.4567(5) 0.3774(4) 0.7611(3) 0.0925(17) Uani 1 1 d . . .
C513 C 0.5497(4) 0.5830(4) 0.7427(3) 0.0525(13) Uani 1 1 d . . .
H513 H 0.4783 0.5495 0.7459 0.063 Uiso 1 1 calc R . .
C613 C 0.6068(4) 0.6892(4) 0.7408(3) 0.0482(12) Uani 1 1 d . . .
N613 N 0.5492(4) 0.7462(4) 0.7439(3) 0.0662(15) Uani 1 1 d . . .
O513 O 0.5117(8) 0.7524(8) 0.7033(4) 0.168(4) Uani 1 1 d . . .
O613 O 0.5416(9) 0.7795(9) 0.7910(4) 0.183(5) Uani 1 1 d . . .
Br14 Br 1.16676(6) 0.26777(6) 0.75536(3) 0.06599(17) Uani 1 1 d . . .
C114 C 1.0932(4) 0.3392(4) 0.7568(2) 0.0425(11) Uani 1 1 d . . .
C214 C 0.9876(4) 0.2909(4) 0.7623(2) 0.0425(11) Uani 1 1 d . . .
N214 N 0.9281(4) 0.1779(4) 0.7664(2) 0.0582(12) Uani 1 1 d . . .
O114 O 0.9190(5) 0.1204(3) 0.7236(3) 0.0920(17) Uani 1 1 d . . .
O214 O 0.8890(6) 0.1501(4) 0.8119(3) 0.115(2) Uani 1 1 d . . .
C314 C 0.9334(4) 0.3437(4) 0.7640(2) 0.0453(12) Uani 1 1 d . . .
H314 H 0.8620 0.3090 0.7672 0.054 Uiso 1 1 calc R . .
C414 C 0.9885(4) 0.4490(4) 0.7609(2) 0.0464(12) Uani 1 1 d . . .
N414 N 0.9327(4) 0.5075(4) 0.7638(3) 0.0634(13) Uani 1 1 d . . .
O314 O 0.8394(4) 0.4581(5) 0.7647(3) 0.106(2) Uani 1 1 d . . .
O414 O 0.9826(5) 0.6004(4) 0.7671(3) 0.0907(17) Uani 1 1 d . . .
C514 C 1.0933(4) 0.5021(4) 0.7558(2) 0.0471(12) Uani 1 1 d . . .
H514 H 1.1292 0.5735 0.7536 0.057 Uiso 1 1 calc R . .
C614 C 1.1440(4) 0.4460(4) 0.7541(2) 0.0432(11) Uani 1 1 d . . .
N614 N 1.2569(4) 0.5029(4) 0.7479(2) 0.0579(12) Uani 1 1 d . . .
O514 O 1.3110(4) 0.5405(5) 0.7919(2) 0.1028(19) Uani 1 1 d . . .
O614 O 1.2879(4) 0.5131(6) 0.6993(3) 0.115(2) Uani 1 1 d . . .
Br15 Br 0.16209(5) -0.11173(6) 0.75678(3) 0.06606(17) Uani 1 1 d . . .
C115 C 0.3070(4) -0.0426(4) 0.7569(2) 0.0439(11) Uani 1 1 d . . .
C215 C 0.3637(4) 0.0635(4) 0.7518(3) 0.0489(12) Uani 1 1 d . . .
N215 N 0.3096(5) 0.1242(4) 0.7486(3) 0.0693(15) Uani 1 1 d . . .
O215 O 0.2904(7) 0.1368(7) 0.7009(3) 0.146(3) Uani 1 1 d . . .
O115 O 0.2950(5) 0.1595(5) 0.7941(3) 0.1014(18) Uani 1 1 d . . .
C315 C 0.4690(5) 0.1161(4) 0.7508(3) 0.0557(14) Uani 1 1 d . . .
H315 H 0.5056 0.1874 0.7483 0.067 Uiso 1 1 calc R . .
C415 C 0.5195(4) 0.0608(4) 0.7537(3) 0.0504(13) Uani 1 1 d . . .
N415 N 0.6336(4) 0.1159(5) 0.7496(3) 0.0741(16) Uani 1 1 d . . .
O315 O 0.6785(4) 0.2100(4) 0.7616(3) 0.108(2) Uani 1 1 d . . .
O415 O 0.6726(4) 0.0638(5) 0.7347(3) 0.103(2) Uani 1 1 d . . .
C515 C 0.4689(4) -0.0449(4) 0.7587(3) 0.0498(12) Uani 1 1 d . . .
H515 H 0.5043 -0.0813 0.7609 0.060 Uiso 1 1 calc R . .
C615 C 0.3619(4) -0.0932(4) 0.7603(2) 0.0459(12) Uani 1 1 d . . .
N615 N 0.3066(4) -0.2066(4) 0.7637(2) 0.0544(12) Uani 1 1 d . . .
O515 O 0.3028(5) -0.2361(4) 0.8105(2) 0.107(2) Uani 1 1 d . . .
O615 O 0.2704(6) -0.2617(4) 0.7191(3) 0.120(3) Uani 1 1 d . . .
Br16 Br 0.17161(6) 0.33510(4) 0.92619(3) 0.06476(17) Uani 1 1 d . . .
C116 C 0.2462(4) 0.4807(4) 0.9283(2) 0.0439(11) Uani 1 1 d . . .
C216 C 0.1973(4) 0.5389(4) 0.9318(2) 0.0424(11) Uani 1 1 d . . .
N216 N 0.0838(3) 0.4872(3) 0.9339(2) 0.0482(10) Uani 1 1 d . . .
O116 O 0.0315(3) 0.4286(4) 0.8923(2) 0.0775(13) Uani 1 1 d . . .
O216 O 0.0503(3) 0.5091(4) 0.97804(19) 0.0706(11) Uani 1 1 d . . .
C316 C 0.2503(4) 0.6452(4) 0.9332(2) 0.0445(11) Uani 1 1 d . . .
H316 H 0.2156 0.6827 0.9361 0.053 Uiso 1 1 calc R . .
C416 C 0.3566(4) 0.6950(4) 0.9303(2) 0.0481(12) Uani 1 1 d . . .
N416 N 0.4131(4) 0.8082(4) 0.9294(2) 0.0633(14) Uani 1 1 d . . .
O316 O 0.3685(4) 0.8547(3) 0.9438(2) 0.0789(14) Uani 1 1 d . . .
O416 O 0.5033(4) 0.8471(4) 0.9146(3) 0.0973(18) Uani 1 1 d . . .
C516 C 0.4111(4) 0.6421(4) 0.9288(3) 0.0510(12) Uani 1 1 d . . .
H516 H 0.4830 0.6769 0.9283 0.061 Uiso 1 1 calc R . .
C616 C 0.3534(4) 0.5348(4) 0.9281(2) 0.0482(12) Uani 1 1 d . . .
N616 N 0.4106(4) 0.4776(4) 0.9253(3) 0.0634(14) Uani 1 1 d . . .
O516 O 0.4552(5) 0.4798(5) 0.9685(3) 0.1071(19) Uani 1 1 d . . .
O616 O 0.4129(9) 0.4365(9) 0.8798(3) 0.173(4) Uani 1 1 d . . .
Br17 Br -0.20893(6) 0.95127(5) 0.90501(3) 0.06525(17) Uani 1 1 d . . .
C117 C -0.1355(4) 0.8799(4) 0.9050(2) 0.0410(10) Uani 1 1 d . . .
C217 C -0.0288(4) 0.9294(4) 0.8994(2) 0.0429(11) Uani 1 1 d . . .
N217 N 0.0299(4) 1.0416(4) 0.8942(2) 0.0562(12) Uani 1 1 d . . .
O117 O 0.0376(5) 1.1003(3) 0.9360(2) 0.0863(16) Uani 1 1 d . . .
O217 O 0.0707(5) 1.0670(4) 0.8485(2) 0.1046(19) Uani 1 1 d . . .
C317 C 0.0253(4) 0.8770(4) 0.8995(2) 0.0434(11) Uani 1 1 d . . .
H317 H 0.0969 0.9118 0.8969 0.052 Uiso 1 1 calc R . .
C417 C -0.0299(4) 0.7711(4) 0.9037(2) 0.0446(12) Uani 1 1 d . . .
N417 N 0.0271(5) 0.7137(4) 0.9021(3) 0.0637(14) Uani 1 1 d . . .
O317 O 0.1206(4) 0.7628(5) 0.8966(3) 0.0945(18) Uani 1 1 d . . .
O417 O -0.0231(5) 0.6204(4) 0.9045(3) 0.1007(19) Uani 1 1 d . . .
C517 C -0.1338(4) 0.7186(4) 0.9087(3) 0.0495(13) Uani 1 1 d . . .
H517 H -0.1693 0.6474 0.9116 0.059 Uiso 1 1 calc R . .
C617 C -0.1851(4) 0.7733(4) 0.9095(2) 0.0459(12) Uani 1 1 d . . .
N617 N -0.2977(4) 0.7157(4) 0.9150(2) 0.0585(12) Uani 1 1 d . . .
O517 O -0.3532(4) 0.6772(6) 0.8729(3) 0.115(2) Uani 1 1 d . . .
O617 O -0.3290(4) 0.7084(8) 0.9623(3) 0.168(4) Uani 1 1 d . . .
Br18 Br 0.79715(5) 1.33364(6) 0.91202(3) 0.06754(18) Uani 1 1 d . . .
C118 C 0.6529(4) 1.2635(4) 0.9135(2) 0.0464(12) Uani 1 1 d . . .
C218 C 0.5963(4) 1.1578(4) 0.9170(3) 0.0499(13) Uani 1 1 d . . .
N218 N 0.6490(4) 1.0976(4) 0.9203(3) 0.0694(16) Uani 1 1 d . . .
O118 O 0.6760(7) 1.0901(6) 0.9673(4) 0.147(3) Uani 1 1 d . . .
O218 O 0.6609(5) 1.0591(5) 0.8743(3) 0.108(2) Uani 1 1 d . . .
C318 C 0.4886(4) 1.1036(4) 0.9184(3) 0.0528(14) Uani 1 1 d . . .
H318 H 0.4518 1.0322 0.9208 0.063 Uiso 1 1 calc R . .
C418 C 0.4393(4) 1.1603(4) 0.9163(3) 0.0484(12) Uani 1 1 d . . .
N418 N 0.3250(4) 1.1054(5) 0.9187(3) 0.0699(15) Uani 1 1 d . . .
O318 O 0.2810(4) 1.0116(4) 0.9081(4) 0.113(2) Uani 1 1 d . . .
O418 O 0.2850(4) 1.1575(5) 0.9311(3) 0.0971(18) Uani 1 1 d . . .
C518 C 0.4918(4) 1.2662(4) 0.9117(3) 0.0530(13) Uani 1 1 d . . .
H518 H 0.4566 1.3029 0.9101 0.064 Uiso 1 1 calc R . .
C618 C 0.5971(4) 1.3148(4) 0.9096(2) 0.0445(12) Uani 1 1 d . . .
N618 N 0.6521(4) 1.4279(4) 0.9065(2) 0.0544(11) Uani 1 1 d . . .
O518 O 0.6602(6) 1.4590(4) 0.8597(3) 0.114(2) Uani 1 1 d . . .
O618 O 0.6851(6) 1.4837(4) 0.9514(3) 0.112(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C101 Br01 O102 166.9(2) 1_565
C201 C101 C601 116.1(5) .
C201 C101 Br01 122.5(4) .
C601 C101 Br01 121.4(4) .
C301 C201 C101 122.6(5) .
C301 C201 N201 118.3(5) .
C101 C201 N201 119.1(5) .
O201 N201 O101 123.9(6) .
O201 N201 C201 117.3(6) .
O101 N201 C201 118.6(6) .
C201 C301 C401 118.4(5) .
C201 C301 H301 120.8 .
C401 C301 H301 120.8 .
C501 C401 C301 121.9(5) .
C501 C401 N401 120.0(5) .
C301 C401 N401 118.1(5) .
O401 N401 O301 124.8(6) .
O401 N401 C401 117.2(6) .
O301 N401 C401 117.9(6) .
C401 C501 C601 118.0(5) .
C401 C501 H501 121.0 .
C601 C501 H501 121.0 .
C501 C601 C101 122.9(5) .
C501 C601 N601 117.7(5) .
C101 C601 N601 119.4(5) .
O601 N601 O501 123.9(6) .
O601 N601 C601 118.7(6) .
O501 N601 C601 117.4(5) .
C102 Br02 O103 169.7(2) 1_655
C202 C102 C602 116.4(5) .
C202 C102 Br02 121.8(4) .
C602 C102 Br02 121.7(4) .
C302 C202 C102 123.0(5) .
C302 C202 N202 116.9(5) .
C102 C202 N202 120.1(5) .
O102 N202 O202 126.0(5) .
O102 N202 C202 117.0(5) .
O202 N202 C202 117.0(5) .
C202 C302 C402 117.3(5) .
C202 C302 H302 121.3 .
C402 C302 H302 121.3 .
C502 C402 C302 122.9(5) .
C502 C402 N402 119.2(5) .
C302 C402 N402 117.9(5) .
O402 N402 O302 125.7(6) .
O402 N402 C402 117.4(6) .
O302 N402 C402 116.8(5) .
C602 C502 C402 117.4(5) .
C602 C502 H502 121.3 .
C402 C502 H502 121.3 .
C502 C602 C102 122.9(5) .
C502 C602 N602 118.4(5) .
C102 C602 N602 118.6(5) .
O602 N602 O502 124.0(6) .
O602 N602 C602 118.1(6) .
O502 N602 C602 117.6(6) .
C103 Br03 O101 168.8(2) 1_445
C203 C103 C603 116.4(5) .
C203 C103 Br03 122.4(4) .
C603 C103 Br03 121.2(4) .
C303 C203 C103 122.6(5) .
C303 C203 N203 117.3(5) .
C103 C203 N203 120.2(5) .
O103 N203 O203 124.0(5) .
O103 N203 C203 118.7(5) .
O203 N203 C203 117.1(5) .
C203 C303 C403 118.6(5) .
C203 C303 H303 120.7 .
C403 C303 H303 120.7 .
C503 C403 C303 121.5(5) .
C503 C403 N403 118.9(5) .
C303 C403 N403 119.6(5) .
O403 N403 O303 125.2(6) .
O403 N403 C403 118.0(6) .
O303 N403 C403 116.8(6) .
C603 C503 C403 118.0(5) .
C603 C503 H503 121.0 .
C403 C503 H503 121.0 .
C503 C603 C103 122.9(5) .
C503 C603 N603 117.1(5) .
C103 C603 N603 119.9(5) .
O503 N603 O603 122.2(6) .
O503 N603 C603 119.6(5) .
O603 N603 C603 118.1(6) .
C104 Br04 O105 165.2(2) 1_545
C604 C104 C204 116.7(4) .
C604 C104 Br04 121.1(4) .
C204 C104 Br04 122.2(4) .
C104 C204 C304 122.6(5) .
C104 C204 N204 121.1(4) .
C304 C204 N204 116.3(5) .
O104 N204 O204 123.9(5) .
O104 N204 C204 119.0(5) .
O204 N204 C204 117.0(5) .
C404 C304 C204 117.4(5) .
C404 C304 H304 121.3 .
C204 C304 H304 121.3 .
C304 C404 C504 123.0(5) .
C304 C404 N404 118.3(5) .
C504 C404 N404 118.7(5) .
O304 N404 O404 125.0(5) .
O304 N404 C404 117.8(5) .
O404 N404 C404 117.2(6) .
C404 C504 C604 117.5(5) .
C404 C504 H504 121.2 .
C604 C504 H504 121.2 .
C504 C604 C104 122.7(5) .
C504 C604 N604 117.5(5) .
C104 C604 N604 119.7(5) .
O604 N604 O504 123.8(5) .
O604 N604 C604 118.9(5) .
O504 N604 C604 117.2(5) .
C105 Br05 O106 170.90(19) 1_455
C605 C105 C205 115.6(5) .
C605 C105 Br05 122.3(4) .
C205 C105 Br05 122.1(4) .
C305 C205 C105 123.3(5) .
C305 C205 N205 118.1(5) .
C105 C205 N205 118.6(5) .
O205 N205 O105 125.1(6) .
O205 N205 C205 117.6(6) .
O105 N205 C205 117.0(6) .
C205 C305 C405 117.7(5) .
C205 C305 H305 121.2 .
C405 C305 H305 121.2 .
C505 C405 C305 121.8(5) .
C505 C405 N405 120.4(5) .
C305 C405 N405 117.8(5) .
O305 N405 O405 126.1(6) .
O305 N405 C405 117.3(6) .
O405 N405 C405 116.5(6) .
C605 C505 C405 118.4(5) .
C605 C505 H505 120.8 .
C405 C505 H505 120.8 .
C505 C605 C105 123.1(5) .
C505 C605 N605 117.7(5) .
C105 C605 N605 119.1(5) .
O505 N605 O605 122.2(6) .
O505 N605 C605 118.6(5) .
O605 N605 C605 119.1(5) .
C106 Br06 O104 171.6(2) 1_665
C206 C106 C606 116.3(5) .
C206 C106 Br06 122.4(4) .
C606 C106 Br06 121.3(4) .
C106 C206 C306 123.8(5) .
C106 C206 N206 120.3(5) .
C306 C206 N206 115.9(4) .
O206 N206 O106 125.6(5) .
O206 N206 C206 118.1(4) .
O106 N206 C206 116.3(5) .
C406 C306 C206 117.1(5) .
C406 C306 H306 121.4 .
C206 C306 H306 121.4 .
C306 C406 C506 122.8(5) .
C306 C406 N406 118.7(5) .
C506 C406 N406 118.5(5) .
O406 N406 O306 125.0(5) .
O406 N406 C406 118.4(5) .
O306 N406 C406 116.6(5) .
C406 C506 C606 117.0(5) .
C406 C506 H506 121.5 .
C606 C506 H506 121.5 .
C506 C606 C106 123.0(5) .
C506 C606 N606 116.7(5) .
C106 C606 N606 120.3(5) .
O506 N606 O606 122.1(6) .
O506 N606 C606 119.6(6) .
O606 N606 C606 118.2(6) .
C107 Br07 O108 161.9(2) 1_565
C207 C107 C607 116.6(4) .
C207 C107 Br07 122.1(4) .
C607 C107 Br07 121.2(4) .
C107 C207 C307 123.7(5) .
C107 C207 N207 119.1(4) .
C307 C207 N207 117.1(5) .
O207 N207 O107 122.7(5) .
O207 N207 C207 119.4(5) .
O107 N207 C207 117.9(5) .
C207 C307 C407 116.4(5) .
C207 C307 H307 121.8 .
C407 C307 H307 121.8 .
C507 C407 C307 122.3(5) .
C507 C407 N407 119.7(5) .
C307 C407 N407 118.0(5) .
O307 N407 O407 124.4(5) .
O307 N407 C407 118.3(5) .
O407 N407 C407 117.3(5) .
C607 C507 C407 118.9(5) .
C607 C507 H507 120.5 .
C407 C507 H507 120.5 .
C507 C607 C107 121.9(5) .
C507 C607 N607 118.3(5) .
C107 C607 N607 119.8(5) .
O607 N607 O507 123.1(6) .
O607 N607 C607 118.4(6) .
O507 N607 C607 118.4(6) .
C108 Br08 O109 162.29(19) 1_655
C608 C108 C208 116.3(5) .
C608 C108 Br08 121.9(4) .
C208 C108 Br08 121.8(4) .
C308 C208 C108 122.5(5) .
C308 C208 N208 117.8(5) .
C108 C208 N208 119.7(5) .
O108 N208 O208 124.9(6) .
O108 N208 C208 119.6(6) .
O208 N208 C208 115.4(6) .
C208 C308 C408 117.8(5) .
C208 C308 H308 121.1 .
C408 C308 H308 121.1 .
C508 C408 C308 121.8(5) .
C508 C408 N408 119.7(5) .
C308 C408 N408 118.5(5) .
O408 N408 O308 124.1(6) .
O408 N408 C408 117.4(5) .
O308 N408 C408 118.4(5) .
C608 C508 C408 117.8(5) .
C608 C508 H508 121.1 .
C408 C508 H508 121.1 .
C508 C608 C108 123.8(5) .
C508 C608 N608 116.5(5) .
C108 C608 N608 119.7(5) .
O608 N608 O508 124.2(5) .
O608 N608 C608 118.5(5) .
O508 N608 C608 117.2(5) .
C109 Br09 O107 168.9(2) 1_445
C209 C109 C609 116.2(5) .
C209 C109 Br09 122.6(4) .
C609 C109 Br09 121.2(4) .
C309 C209 C109 124.1(5) .
C309 C209 N209 116.9(4) .
C109 C209 N209 119.0(5) .
O109 N209 O209 124.3(5) .
O109 N209 C209 118.6(6) .
O209 N209 C209 117.1(5) .
C209 C309 C409 116.2(4) .
C209 C309 H309 121.9 .
C409 C309 H309 121.9 .
C509 C409 C309 123.2(5) .
C509 C409 N409 119.0(5) .
C309 C409 N409 117.7(4) .
O409 N409 O309 126.9(5) .
O409 N409 C409 116.5(5) .
O309 N409 C409 116.6(5) .
C409 C509 C609 117.9(5) .
C409 C509 H509 121.1 .
C609 C509 H509 121.1 .
C509 C609 C109 122.3(5) .
C509 C609 N609 117.6(5) .
C109 C609 N609 120.0(5) .
O509 N609 O609 122.9(6) .
O509 N609 C609 118.8(6) .
O609 N609 C609 118.3(6) .
C110 Br10 O111 168.6(2) 1_545
C610 C110 C210 117.4(5) .
C610 C110 Br10 120.4(4) .
C210 C110 Br10 122.2(4) .
C310 C210 C110 122.8(5) .
C310 C210 N210 116.8(5) .
C110 C210 N210 120.4(5) .
O210 N210 O110 124.9(6) .
O210 N210 C210 117.1(5) .
O110 N210 C210 118.0(6) .
C410 C310 C210 116.9(5) .
C410 C310 H310 121.6 .
C210 C310 H310 121.6 .
C310 C410 C510 123.8(5) .
C310 C410 N410 118.8(5) .
C510 C410 N410 117.3(5) .
O310 N410 O410 125.8(5) .
O310 N410 C410 116.0(5) .
O410 N410 C410 118.1(5) .
C410 C510 C610 116.7(5) .
C410 C510 H510 121.7 .
C610 C510 H510 121.7 .
C110 C610 C510 122.3(5) .
C110 C610 N610 121.1(5) .
C510 C610 N610 116.5(5) .
O510 N610 O610 121.0(7) .
O510 N610 C610 119.6(7) .
O610 N610 C610 119.3(6) .
C111 Br11 O112 159.73(19) 1_455
C211 C111 C611 117.0(5) .
C211 C111 Br11 122.3(4) .
C611 C111 Br11 120.7(4) .
C311 C211 C111 123.3(4) .
C311 C211 N211 118.0(5) .
C111 C211 N211 118.8(5) .
O111 N211 O211 123.0(5) .
O111 N211 C211 118.0(5) .
O211 N211 C211 118.9(5) .
C211 C311 C411 117.2(5) .
C211 C311 H311 121.4 .
C411 C311 H311 121.4 .
C311 C411 C511 123.0(5) .
C311 C411 N411 118.9(5) .
C511 C411 N411 118.1(4) .
O311 N411 O411 124.5(5) .
O311 N411 C411 117.8(5) .
O411 N411 C411 117.7(5) .
C611 C511 C411 117.4(4) .
C611 C511 H511 121.3 .
C411 C511 H511 121.3 .
C511 C611 C111 122.1(5) .
C511 C611 N611 117.6(5) .
C111 C611 N611 120.3(5) .
O611 N611 O511 123.2(6) .
O611 N611 C611 118.2(5) .
O511 N611 C611 118.5(5) .
C112 Br12 O110 162.7(2) 1_665
C212 C112 C612 116.0(5) .
C212 C112 Br12 121.7(4) .
C612 C112 Br12 122.3(4) .
C312 C212 C112 123.2(5) .
C312 C212 N212 117.4(5) .
C112 C212 N212 119.4(5) .
O112 N212 O212 124.9(6) .
O112 N212 C212 118.8(6) .
O212 N212 C212 116.2(6) .
C412 C312 C212 117.6(5) .
C412 C312 H312 121.2 .
C212 C312 H312 121.2 .
C312 C412 C512 122.7(5) .
C312 C412 N412 119.8(5) .
C512 C412 N412 117.5(5) .
O412 N412 O312 123.5(6) .
O412 N412 C412 119.4(5) .
O312 N412 C412 117.0(5) .
C612 C512 C412 116.9(5) .
C612 C512 H512 121.5 .
C412 C512 H512 121.5 .
C512 C612 C112 123.5(5) .
C512 C612 N612 116.9(5) .
C112 C612 N612 119.6(5) .
O512 N612 O51' 42.6(15) .
O512 N612 O612 123.7(5) .
O51' N612 O612 106.9(13) .
O512 N612 O61' 104.0(14) .
O51' N612 O61' 123.6(5) .
O612 N612 O61' 46.8(16) .
O512 N612 C612 117.9(5) .
O51' N612 C612 117.8(5) .
O612 N612 C612 118.4(5) .
O61' N612 C612 118.4(5) .
C113 Br13 O114 176.57(19) 1_565
C213 C113 C613 116.7(5) .
C213 C113 Br13 121.5(4) .
C613 C113 Br13 121.8(4) .
C113 C213 C313 122.3(5) .
C113 C213 N213 121.0(4) .
C313 C213 N213 116.7(4) .
O113 N213 O213 125.9(5) .
O113 N213 C213 117.1(5) .
O213 N213 C213 116.9(5) .
C413 C313 C213 117.6(5) .
C413 C313 H313 121.2 .
C213 C313 H313 121.2 .
C513 C413 C313 122.6(5) .
C513 C413 N413 119.8(5) .
C313 C413 N413 117.5(5) .
O413 N413 O313 125.2(5) .
O413 N413 C413 117.7(5) .
O313 N413 C413 117.1(5) .
C413 C513 C613 118.3(5) .
C413 C513 H513 120.9 .
C613 C513 H513 120.9 .
C513 C613 C113 122.5(5) .
C513 C613 N613 116.9(5) .
C113 C613 N613 120.5(5) .
O513 N613 O613 122.5(7) .
O513 N613 C613 120.8(7) .
O613 N613 C613 116.6(6) .
C114 Br14 O115 163.25(19) 1_655
C214 C114 C614 116.3(5) .
C214 C114 Br14 122.8(4) .
C614 C114 Br14 120.9(4) .
C114 C214 C314 122.8(5) .
C114 C214 N214 119.8(5) .
C314 C214 N214 117.4(5) .
O214 N214 O114 124.3(5) .
O214 N214 C214 117.2(5) .
O114 N214 C214 118.5(5) .
C414 C314 C214 117.7(5) .
C414 C314 H314 121.1 .
C214 C314 H314 121.1 .
C514 C414 C314 122.6(5) .
C514 C414 N414 118.7(5) .
C314 C414 N414 118.8(5) .
O414 N414 O314 124.4(6) .
O414 N414 C414 118.1(6) .
O314 N414 C414 117.4(5) .
C414 C514 C614 117.6(5) .
C414 C514 H514 121.2 .
C614 C514 H514 121.2 .
C514 C614 C114 122.9(5) .
C514 C614 N614 117.7(5) .
C114 C614 N614 119.3(5) .
O514 N614 O614 124.1(6) .
O514 N614 C614 117.5(5) .
O614 N614 C614 118.3(5) .
C115 Br15 O113 173.21(19) 1_445
C615 C115 C215 116.9(5) .
C615 C115 Br15 122.4(4) .
C215 C115 Br15 120.7(4) .
C315 C215 C115 122.4(5) .
C315 C215 N215 117.6(5) .
C115 C215 N215 120.0(5) .
O215 N215 O115 126.3(7) .
O215 N215 C215 116.3(7) .
O115 N215 C215 117.2(6) .
C215 C315 C415 118.1(5) .
C215 C315 H315 121.0 .
C415 C315 H315 121.0 .
C315 C415 C515 123.2(5) .
C315 C415 N415 118.7(5) .
C515 C415 N415 118.1(5) .
O415 N415 O315 126.6(6) .
O415 N415 C415 117.4(6) .
O315 N415 C415 116.0(6) .
C415 C515 C615 115.7(5) .
C415 C515 H515 122.1 .
C615 C515 H515 122.1 .
C115 C615 C515 123.8(5) .
C115 C615 N615 119.8(5) .
C515 C615 N615 116.3(5) .
O515 N615 O615 124.3(5) .
O515 N615 C615 117.9(5) .
O615 N615 C615 117.8(5) .
C116 Br16 O117 173.22(19) 1_545
C216 C116 C616 117.0(5) .
C216 C116 Br16 121.7(4) .
C616 C116 Br16 121.2(4) .
C316 C216 C116 122.7(5) .
C316 C216 N216 117.1(5) .
C116 C216 N216 120.2(5) .
O116 N216 O216 124.7(5) .
O116 N216 C216 118.7(4) .
O216 N216 C216 116.6(4) .
C216 C316 C416 118.0(5) .
C216 C316 H316 121.0 .
C416 C316 H316 121.0 .
C316 C416 C516 122.5(5) .
C316 C416 N416 118.1(5) .
C516 C416 N416 119.4(5) .
O316 N416 O416 125.9(5) .
O316 N416 C416 117.8(5) .
O416 N416 C416 116.2(5) .
C416 C516 C616 116.8(5) .
C416 C516 H516 121.6 .
C616 C516 H516 121.6 .
C116 C616 C516 123.0(5) .
C116 C616 N616 119.8(5) .
C516 C616 N616 117.2(5) .
O616 N616 O516 123.3(7) .
O616 N616 C616 118.2(6) .
O516 N616 C616 118.4(6) .
C117 Br17 O218 167.3(2) 1_455
C217 C117 C617 116.2(5) .
C217 C117 Br17 122.2(4) .
C617 C117 Br17 121.6(4) .
C317 C217 C117 122.2(5) .
C317 C217 N217 117.8(5) .
C117 C217 N217 120.0(5) .
O117 N217 O217 125.0(5) .
O117 N217 C217 118.5(5) .
O217 N217 C217 116.4(5) .
C217 C317 C417 117.9(5) .
C217 C317 H317 121.0 .
C417 C317 H317 121.0 .
C517 C417 C317 122.5(5) .
C517 C417 N417 119.2(5) .
C317 C417 N417 118.3(5) .
O417 N417 O317 124.9(6) .
O417 N417 C417 117.3(6) .
O317 N417 C417 117.7(5) .
C417 C517 C617 118.1(5) .
C417 C517 H517 120.9 .
C617 C517 H517 120.9 .
C517 C617 C117 123.0(5) .
C517 C617 N617 117.7(5) .
C117 C617 N617 119.3(5) .
O517 N617 O617 121.5(6) .
O517 N617 C617 120.2(5) .
O617 N617 C617 118.3(6) .
C118 Br18 O116 171.4(2) 1_665
C218 C118 C618 116.7(5) .
C218 C118 Br18 121.7(4) .
C618 C118 Br18 121.6(4) .
C118 C218 C318 122.8(5) .
C118 C218 N218 120.2(5) .
C318 C218 N218 117.0(5) .
O118 N218 O218 124.9(7) .
O118 N218 C218 118.0(7) .
O218 N218 C218 117.1(6) .
C418 C318 C218 117.0(5) .
C418 C318 H318 121.5 .
C218 C318 H318 121.5 .
C318 C418 C518 122.8(5) .
C318 C418 N418 118.4(5) .
C518 C418 N418 118.7(5) .
O418 N418 O318 126.5(6) .
O418 N418 C418 117.7(6) .
O318 N418 C418 115.8(6) .
C618 C518 C418 117.5(5) .
C618 C518 H518 121.2 .
C418 C518 H518 121.2 .
C518 C618 C118 123.1(5) .
C518 C618 N618 117.0(5) .
C118 C618 N618 119.9(5) .
O518 N618 O618 122.9(5) .
O518 N618 C618 118.7(5) .
O618 N618 C618 118.3(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br01 C101 1.872(5) .
Br01 O102 3.189(5) 1_565
C101 C201 1.374(8) .
C101 C601 1.399(8) .
C201 C301 1.371(7) .
C201 N201 1.473(7) .
N201 O201 1.174(8) .
N201 O101 1.193(8) .
C301 C401 1.376(7) .
C301 H301 0.9300 .
C401 C501 1.359(8) .
C401 N401 1.463(7) .
N401 O401 1.208(8) .
N401 O301 1.226(8) .
C501 C601 1.369(8) .
C501 H501 0.9300 .
C601 N601 1.477(7) .
N601 O601 1.166(7) .
N601 O501 1.184(7) .
Br02 C102 1.872(5) .
Br02 O103 3.067(5) 1_655
C102 C202 1.387(8) .
C102 C602 1.395(7) .
C202 C302 1.373(7) .
C202 N202 1.486(6) .
N202 O102 1.194(7) .
N202 O202 1.195(6) .
C302 C402 1.381(7) .
C302 H302 0.9300 .
C402 C502 1.376(8) .
C402 N402 1.478(7) .
N402 O402 1.198(7) .
N402 O302 1.219(7) .
C502 C602 1.370(8) .
C502 H502 0.9300 .
C602 N602 1.475(7) .
N602 O602 1.187(8) .
N602 O502 1.187(8) .
Br03 C103 1.876(5) .
Br03 O101 3.136(5) 1_445
C103 C203 1.384(7) .
C103 C603 1.386(8) .
C203 C303 1.357(7) .
C203 N203 1.479(7) .
N203 O103 1.203(7) .
N203 O203 1.208(7) .
C303 C403 1.379(8) .
C303 H303 0.9300 .
C403 C503 1.370(8) .
C403 N403 1.476(7) .
N403 O403 1.202(8) .
N403 O303 1.222(8) .
C503 C603 1.367(8) .
C503 H503 0.9300 .
C603 N603 1.471(7) .
N603 O503 1.157(7) .
N603 O603 1.173(8) .
Br04 C104 1.867(5) .
Br04 O105 3.174(5) 1_545
C104 C604 1.384(8) .
C104 C204 1.386(7) .
C204 C304 1.389(7) .
C204 N204 1.469(7) .
N204 O104 1.199(7) .
N204 O204 1.210(7) .
C304 C404 1.369(8) .
C304 H304 0.9300 .
C404 C504 1.370(8) .
C404 N404 1.472(6) .
N404 O304 1.196(7) .
N404 O404 1.214(7) .
C504 C604 1.384(7) .
C504 H504 0.9300 .
C604 N604 1.465(7) .
N604 O604 1.187(7) .
N604 O504 1.198(7) .
Br05 C105 1.864(5) .
Br05 O106 3.063(5) 1_455
C105 C605 1.389(7) .
C105 C205 1.391(7) .
C205 C305 1.365(8) .
C205 N205 1.477(7) .
N205 O205 1.170(8) .
N205 O105 1.189(8) .
C305 C405 1.383(7) .
C305 H305 0.9300 .
C405 C505 1.365(8) .
C405 N405 1.468(7) .
N405 O305 1.210(8) .
N405 O405 1.222(8) .
C505 C605 1.363(8) .
C505 H505 0.9300 .
C605 N605 1.476(7) .
N605 O505 1.170(7) .
N605 O605 1.171(7) .
Br06 C106 1.871(5) .
Br06 O104 3.081(5) 1_665
C106 C206 1.367(7) .
C106 C606 1.384(8) .
C206 C306 1.375(7) .
C206 N206 1.493(7) .
N206 O206 1.205(6) .
N206 O106 1.209(6) .
C306 C406 1.371(7) .
C306 H306 0.9300 .
C406 C506 1.375(8) .
C406 N406 1.482(7) .
N406 O406 1.192(7) .
N406 O306 1.224(7) .
C506 C606 1.383(8) .
C506 H506 0.9300 .
C606 N606 1.478(7) .
N606 O506 1.160(8) .
N606 O606 1.169(8) .
Br07 C107 1.872(5) .
Br07 O108 3.061(5) 1_565
C107 C207 1.372(7) .
C107 C607 1.393(7) .
C207 C307 1.375(7) .
C207 N207 1.485(6) .
N207 O207 1.153(7) .
N207 O107 1.167(7) .
C307 C407 1.386(7) .
C307 H307 0.9300 .
C407 C507 1.363(8) .
C407 N407 1.467(6) .
N407 O307 1.218(7) .
N407 O407 1.226(7) .
C507 C607 1.361(7) .
C507 H507 0.9300 .
C607 N607 1.463(7) .
N607 O607 1.172(8) .
N607 O507 1.177(7) .
Br08 C108 1.874(5) .
Br08 O109 3.103(5) 1_655
C108 C608 1.377(7) .
C108 C208 1.396(7) .
C208 C308 1.359(8) .
C208 N208 1.483(6) .
N208 O108 1.181(8) .
N208 O208 1.211(8) .
C308 C408 1.391(7) .
C308 H308 0.9300 .
C408 C508 1.375(8) .
C408 N408 1.467(7) .
N408 O408 1.208(7) .
N408 O308 1.209(7) .
C508 C608 1.351(8) .
C508 H508 0.9300 .
C608 N608 1.480(7) .
N608 O608 1.167(7) .
N608 O508 1.191(7) .
Br09 C109 1.873(5) .
Br09 O107 3.084(5) 1_445
C109 C209 1.382(7) .
C109 C609 1.387(8) .
C209 C309 1.366(7) .
C209 N209 1.486(7) .
N209 O109 1.189(7) .
N209 O209 1.210(7) .
C309 C409 1.384(7) .
C309 H309 0.9300 .
C409 C509 1.359(7) .
C409 N409 1.489(6) .
N409 O409 1.208(6) .
N409 O309 1.214(7) .
C509 C609 1.377(7) .
C509 H509 0.9300 .
C609 N609 1.470(7) .
N609 O509 1.153(8) .
N609 O609 1.166(8) .
Br10 C110 1.873(5) .
Br10 O111 3.089(5) 1_545
C110 C610 1.381(8) .
C110 C210 1.385(8) .
C210 C310 1.384(7) .
C210 N210 1.475(7) .
N210 O210 1.193(7) .
N210 O110 1.196(8) .
C310 C410 1.364(7) .
C310 H310 0.9300 .
C410 C510 1.385(8) .
C410 N410 1.475(6) .
N410 O310 1.211(6) .
N410 O410 1.221(6) .
C510 C610 1.389(7) .
C510 H510 0.9300 .
C610 N610 1.448(8) .
N610 O510 1.166(9) .
N610 O610 1.176(8) .
Br11 C111 1.871(5) .
Br11 O112 3.090(5) 1_455
C111 C211 1.374(8) .
C111 C611 1.393(7) .
C211 C311 1.367(8) .
C211 N211 1.478(6) .
N211 O111 1.154(7) .
N211 O211 1.183(7) .
C311 C411 1.373(7) .
C311 H311 0.9300 .
C411 C511 1.377(8) .
C411 N411 1.478(7) .
N411 O311 1.206(7) .
N411 O411 1.216(7) .
C511 C611 1.376(8) .
C511 H511 0.9300 .
C611 N611 1.455(7) .
N611 O611 1.188(7) .
N611 O511 1.190(7) .
Br12 C112 1.873(5) .
Br12 O110 3.102(6) 1_665
C112 C212 1.382(7) .
C112 C612 1.383(8) .
C212 C312 1.367(7) .
C212 N212 1.481(7) .
N212 O112 1.193(8) .
N212 O212 1.207(8) .
C312 C412 1.361(8) .
C312 H312 0.9300 .
C412 C512 1.385(7) .
C412 N412 1.464(7) .
N412 O412 1.189(8) .
N412 O312 1.212(7) .
C512 C612 1.364(8) .
C512 H512 0.9300 .
C612 N612 1.472(6) .
N612 O512 1.205(7) .
N612 O51' 1.205(7) .
N612 O612 1.213(7) .
N612 O61' 1.213(7) .
Br13 C113 1.867(5) .
Br13 O114 3.075(4) 1_565
C113 C213 1.384(7) .
C113 C613 1.385(8) .
C213 C313 1.395(7) .
C213 N213 1.479(7) .
N213 O113 1.205(6) .
N213 O213 1.207(6) .
C313 C413 1.371(7) .
C313 H313 0.9300 .
C413 C513 1.359(8) .
C413 N413 1.479(6) .
N413 O413 1.204(7) .
N413 O313 1.226(7) .
C513 C613 1.380(8) .
C513 H513 0.9300 .
C613 N613 1.475(8) .
N613 O513 1.111(8) .
N613 O613 1.167(9) .
Br14 C114 1.870(5) .
Br14 O115 3.219(5) 1_655
C114 C214 1.378(8) .
C114 C614 1.389(7) .
C214 C314 1.380(8) .
C214 N214 1.473(6) .
N214 O214 1.191(7) .
N214 O114 1.194(7) .
C314 C414 1.371(7) .
C314 H314 0.9300 .
C414 C514 1.367(8) .
C414 N414 1.473(7) .
N414 O414 1.196(7) .
N414 O314 1.208(7) .
C514 C614 1.376(8) .
C514 H514 0.9300 .
C614 N614 1.474(7) .
N614 O514 1.186(7) .
N614 O614 1.188(7) .
Br15 C115 1.874(5) .
Br15 O113 3.061(4) 1_445
C115 C615 1.368(8) .
C115 C215 1.389(7) .
C215 C315 1.363(8) .
C215 N215 1.488(8) .
N215 O215 1.174(8) .
N215 O115 1.186(8) .
C315 C415 1.371(8) .
C315 H315 0.9300 .
C415 C515 1.383(7) .
C415 N415 1.483(7) .
N415 O415 1.206(8) .
N415 O315 1.218(8) .
C515 C615 1.387(8) .
C515 H515 0.9300 .
C615 N615 1.475(6) .
N615 O515 1.178(7) .
N615 O615 1.180(7) .
Br16 C116 1.878(5) .
Br16 O117 3.077(5) 1_545
C116 C216 1.381(7) .
C116 C616 1.386(8) .
C216 C316 1.371(7) .
C216 N216 1.472(7) .
N216 O116 1.195(6) .
N216 O216 1.209(6) .
C316 C416 1.381(7) .
C316 H316 0.9300 .
C416 C516 1.383(8) .
C416 N416 1.465(7) .
N416 O316 1.204(7) .
N416 O416 1.232(7) .
C516 C616 1.386(8) .
C516 H516 0.9300 .
C616 N616 1.475(8) .
N616 O616 1.161(8) .
N616 O516 1.173(7) .
Br17 C117 1.869(5) .
Br17 O218 3.185(6) 1_455
C117 C217 1.392(7) .
C117 C617 1.393(7) .
C217 C317 1.375(7) .
C217 N217 1.468(6) .
N217 O117 1.195(7) .
N217 O217 1.196(7) .
C317 C417 1.383(7) .
C317 H317 0.9300 .
C417 C517 1.354(8) .
C417 N417 1.475(7) .
N417 O417 1.214(7) .
N417 O317 1.223(7) .
C517 C617 1.368(8) .
C517 H517 0.9300 .
C617 N617 1.467(7) .
N617 O517 1.162(7) .
N617 O617 1.164(7) .
Br18 C118 1.866(5) .
Br18 O116 3.098(4) 1_665
C118 C218 1.378(8) .
C118 C618 1.391(8) .
C218 C318 1.394(8) .
C218 N218 1.464(8) .
N218 O118 1.173(9) .
N218 O218 1.201(9) .
C318 C418 1.372(7) .
C318 H318 0.9300 .
C418 C518 1.384(7) .
C418 N418 1.482(7) .
N418 O418 1.209(8) .
N418 O318 1.212(8) .
C518 C618 1.365(8) .
C518 H518 0.9300 .
C618 N618 1.470(6) .
N618 O518 1.179(7) .
N618 O618 1.186(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C301 H301 O302 0.93 2.41 3.344(7) 179.3 .
C302 H302 O303 0.93 2.44 3.322(7) 158.8 .
C303 H303 O301 0.93 2.42 3.326(6) 165.6 .
C304 H304 O305 0.93 2.38 3.292(7) 167.3 .
C305 H305 O306 0.93 2.41 3.339(7) 177.4 .
C306 H306 O304 0.93 2.45 3.332(7) 158.2 .
C307 H307 O308 0.93 2.40 3.320(7) 168.6 .
C308 H308 O309 0.93 2.41 3.333(7) 172.6 .
C309 H309 O307 0.93 2.39 3.318(6) 177.5 .
C310 H310 O311 0.93 2.41 3.336(7) 177.7 .
C311 H311 O312 0.93 2.41 3.330(7) 169.6 .
C312 H312 O310 0.93 2.42 3.347(6) 175.1 .
C313 H313 O314 0.93 2.45 3.334(7) 158.8 .
C314 H314 O315 0.93 2.37 3.293(7) 172.0 .
C315 H315 O313 0.93 2.42 3.336(7) 170.3 .
C316 H316 O317 0.93 2.47 3.338(7) 154.8 .
C317 H317 O318 0.93 2.38 3.300(7) 169.8 .
C318 H318 O316 0.93 2.41 3.328(6) 170.3 .
C504 H504 O605 0.93 2.51 3.361(7) 152.4 1_655
C508 H508 O609 0.93 2.43 3.320(7) 161.4 1_665
C509 H509 O607 0.93 2.47 3.355(7) 158.5 1_545
C510 H510 O611 0.93 2.41 3.309(7) 161.5 1_655
C511 H511 O612 0.93 2.50 3.380(7) 158.8 1_445
C512 H512 O510 0.93 2.48 3.344(8) 153.7 1_565
C514 H514 O615 0.93 2.51 3.368(7) 154.2 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O102 Br01 C101 C201 68.1(11) 1_565
O102 Br01 C101 C601 -114.1(9) 1_565
C601 C101 C201 C301 2.3(9) .
Br01 C101 C201 C301 -179.8(4) .
C601 C101 C201 N201 -179.4(5) .
Br01 C101 C201 N201 -1.4(8) .
C301 C201 N201 O201 -82.5(9) .
C101 C201 N201 O201 99.1(8) .
C301 C201 N201 O101 93.4(8) .
C101 C201 N201 O101 -85.0(8) .
C101 C201 C301 C401 -2.4(9) .
N201 C201 C301 C401 179.2(5) .
C201 C301 C401 C501 1.6(8) .
C201 C301 C401 N401 -179.6(5) .
C501 C401 N401 O401 -19.8(8) .
C301 C401 N401 O401 161.4(6) .
C501 C401 N401 O301 158.2(6) .
C301 C401 N401 O301 -20.7(9) .
C301 C401 C501 C601 -0.8(9) .
N401 C401 C501 C601 -179.6(5) .
C401 C501 C601 C101 0.7(9) .
C401 C501 C601 N601 178.9(5) .
C201 C101 C601 C501 -1.4(8) .
Br01 C101 C601 C501 -179.4(5) .
C201 C101 C601 N601 -179.6(5) .
Br01 C101 C601 N601 2.4(7) .
C501 C601 N601 O601 -88.5(9) .
C101 C601 N601 O601 89.8(8) .
C501 C601 N601 O501 88.7(8) .
C101 C601 N601 O501 -93.0(8) .
O103 Br02 C102 C202 -51.6(14) 1_655
O103 Br02 C102 C602 127.2(10) 1_655
C602 C102 C202 C302 -0.1(8) .
Br02 C102 C202 C302 178.7(4) .
C602 C102 C202 N202 -178.1(5) .
Br02 C102 C202 N202 0.7(7) .
C302 C202 N202 O102 113.1(6) .
C102 C202 N202 O102 -68.8(8) .
C302 C202 N202 O202 -66.1(7) .
C102 C202 N202 O202 112.0(6) .
C102 C202 C302 C402 1.7(8) .
N202 C202 C302 C402 179.7(5) .
C202 C302 C402 C502 -1.2(9) .
C202 C302 C402 N402 177.7(5) .
C502 C402 N402 O402 13.8(9) .
C302 C402 N402 O402 -165.1(6) .
C502 C402 N402 O302 -166.6(6) .
C302 C402 N402 O302 14.5(8) .
C302 C402 C502 C602 -0.9(9) .
N402 C402 C502 C602 -179.7(5) .
C402 C502 C602 C102 2.5(9) .
C402 C502 C602 N602 -179.5(5) .
C202 C102 C602 C502 -2.1(9) .
Br02 C102 C602 C502 179.1(4) .
C202 C102 C602 N602 180.0(5) .
Br02 C102 C602 N602 1.1(8) .
C502 C602 N602 O602 -92.6(8) .
C102 C602 N602 O602 85.4(8) .
C502 C602 N602 O502 81.1(8) .
C102 C602 N602 O502 -100.9(7) .
O101 Br03 C103 C203 97.0(11) 1_445
O101 Br03 C103 C603 -80.9(12) 1_445
C603 C103 C203 C303 -1.4(8) .
Br03 C103 C203 C303 -179.4(4) .
C603 C103 C203 N203 178.6(5) .
Br03 C103 C203 N203 0.6(7) .
C303 C203 N203 O103 -117.4(6) .
C103 C203 N203 O103 62.6(7) .
C303 C203 N203 O203 58.8(7) .
C103 C203 N203 O203 -121.2(6) .
C103 C203 C303 C403 0.7(8) .
N203 C203 C303 C403 -179.2(5) .
C203 C303 C403 C503 -0.3(8) .
C203 C303 C403 N403 178.9(5) .
C503 C403 N403 O403 -0.9(9) .
C303 C403 N403 O403 179.9(6) .
C503 C403 N403 O303 178.2(6) .
C303 C403 N403 O303 -1.0(9) .
C303 C403 C503 C603 0.6(9) .
N403 C403 C503 C603 -178.7(5) .
C403 C503 C603 C103 -1.3(9) .
C403 C503 C603 N603 179.8(5) .
C203 C103 C603 C503 1.6(8) .
Br03 C103 C603 C503 179.7(4) .
C203 C103 C603 N603 -179.5(5) .
Br03 C103 C603 N603 -1.5(7) .
C503 C603 N603 O503 -78.5(9) .
C103 C603 N603 O503 102.6(8) .
C503 C603 N603 O603 96.7(10) .
C103 C603 N603 O603 -82.2(10) .
O105 Br04 C104 C604 -89.2(9) 1_545
O105 Br04 C104 C204 87.7(9) 1_545
C604 C104 C204 C304 -1.7(8) .
Br04 C104 C204 C304 -178.7(4) .
C604 C104 C204 N204 -179.7(5) .
Br04 C104 C204 N204 3.2(7) .
C104 C204 N204 O104 61.1(8) .
C304 C204 N204 O104 -117.0(7) .
C104 C204 N204 O204 -119.8(7) .
C304 C204 N204 O204 62.1(8) .
C104 C204 C304 C404 0.3(8) .
N204 C204 C304 C404 178.5(5) .
C204 C304 C404 C504 0.6(8) .
C204 C304 C404 N404 179.6(5) .
C304 C404 N404 O304 0.6(9) .
C504 C404 N404 O304 179.6(6) .
C304 C404 N404 O404 -177.9(6) .
C504 C404 N404 O404 1.2(8) .
C304 C404 C504 C604 -0.1(9) .
N404 C404 C504 C604 -179.1(5) .
C404 C504 C604 C104 -1.4(9) .
C404 C504 C604 N604 -178.9(5) .
C204 C104 C604 C504 2.2(8) .
Br04 C104 C604 C504 179.3(4) .
C204 C104 C604 N604 179.7(5) .
Br04 C104 C604 N604 -3.2(7) .
C504 C604 N604 O604 92.5(8) .
C104 C604 N604 O604 -85.1(8) .
C504 C604 N604 O504 -84.5(7) .
C104 C604 N604 O504 97.9(7) .
O106 Br05 C105 C605 -126.2(11) 1_455
O106 Br05 C105 C205 54.4(14) 1_455
C605 C105 C205 C305 -0.4(8) .
Br05 C105 C205 C305 179.0(4) .
C605 C105 C205 N205 -178.4(5) .
Br05 C105 C205 N205 1.1(7) .
C305 C205 N205 O205 -81.1(9) .
C105 C205 N205 O205 97.0(8) .
C305 C205 N205 O105 93.1(8) .
C105 C205 N205 O105 -88.9(8) .
C105 C205 C305 C405 -0.6(8) .
N205 C205 C305 C405 177.4(5) .
C205 C305 C405 C505 0.4(8) .
C205 C305 C405 N405 -178.3(6) .
C505 C405 N405 O305 157.1(6) .
C305 C405 N405 O305 -24.2(9) .
C505 C405 N405 O405 -21.5(9) .
C305 C405 N405 O405 157.2(6) .
C305 C405 C505 C605 0.8(8) .
N405 C405 C505 C605 179.4(5) .
C405 C505 C605 C105 -1.9(8) .
C405 C505 C605 N605 -179.3(5) .
C205 C105 C605 C505 1.7(8) .
Br05 C105 C605 C505 -177.8(4) .
C205 C105 C605 N605 179.1(5) .
Br05 C105 C605 N605 -0.4(7) .
C505 C605 N605 O505 -88.4(9) .
C105 C605 N605 O505 94.1(8) .
C505 C605 N605 O605 87.1(8) .
C105 C605 N605 O605 -90.4(8) .
O104 Br06 C106 C206 -51.7(16) 1_665
O104 Br06 C106 C606 129.0(13) 1_665
C606 C106 C206 C306 -1.3(8) .
Br06 C106 C206 C306 179.3(4) .
C606 C106 C206 N206 -179.2(5) .
Br06 C106 C206 N206 1.4(7) .
C106 C206 N206 O206 117.0(6) .
C306 C206 N206 O206 -61.1(7) .
C106 C206 N206 O106 -65.9(7) .
C306 C206 N206 O106 116.0(6) .
C106 C206 C306 C406 1.9(8) .
N206 C206 C306 C406 179.9(5) .
C206 C306 C406 C506 -1.7(8) .
C206 C306 C406 N406 179.0(5) .
C306 C406 N406 O406 -165.8(6) .
C506 C406 N406 O406 14.8(8) .
C306 C406 N406 O306 14.5(8) .
C506 C406 N406 O306 -164.8(6) .
C306 C406 C506 C606 0.9(8) .
N406 C406 C506 C606 -179.8(5) .
C406 C506 C606 C106 -0.3(8) .
C406 C506 C606 N606 179.5(5) .
C206 C106 C606 C506 0.5(8) .
Br06 C106 C606 C506 179.9(4) .
C206 C106 C606 N606 -179.3(5) .
Br06 C106 C606 N606 0.1(7) .
C506 C606 N606 O506 87.1(9) .
C106 C606 N606 O506 -93.1(9) .
C506 C606 N606 O606 -88.6(9) .
C106 C606 N606 O606 91.2(9) .
O108 Br07 C107 C207 -67.7(9) 1_565
O108 Br07 C107 C607 114.1(7) 1_565
C607 C107 C207 C307 -1.3(8) .
Br07 C107 C207 C307 -179.6(4) .
C607 C107 C207 N207 179.7(4) .
Br07 C107 C207 N207 1.5(7) .
C107 C207 N207 O207 92.1(8) .
C307 C207 N207 O207 -86.9(8) .
C107 C207 N207 O107 -90.2(8) .
C307 C207 N207 O107 90.8(8) .
C107 C207 C307 C407 0.0(8) .
N207 C207 C307 C407 178.9(4) .
C207 C307 C407 C507 1.0(8) .
C207 C307 C407 N407 -177.7(5) .
C507 C407 N407 O307 170.5(6) .
C307 C407 N407 O307 -10.8(8) .
C507 C407 N407 O407 -11.7(8) .
C307 C407 N407 O407 167.0(5) .
C307 C407 C507 C607 -0.6(8) .
N407 C407 C507 C607 178.1(5) .
C407 C507 C607 C107 -0.9(8) .
C407 C507 C607 N607 179.0(5) .
C207 C107 C607 C507 1.8(8) .
Br07 C107 C607 C507 -179.9(4) .
C207 C107 C607 N607 -178.1(5) .
Br07 C107 C607 N607 0.2(7) .
C507 C607 N607 O607 101.7(9) .
C107 C607 N607 O607 -78.4(9) .
C507 C607 N607 O507 -78.0(8) .
C107 C607 N607 O507 101.9(8) .
O109 Br08 C108 C608 96.3(8) 1_655
O109 Br08 C108 C208 -85.8(8) 1_655
C608 C108 C208 C308 -1.5(8) .
Br08 C108 C208 C308 -179.5(4) .
C608 C108 C208 N208 179.1(5) .
Br08 C108 C208 N208 1.1(7) .
C308 C208 N208 O108 -117.6(7) .
C108 C208 N208 O108 61.9(8) .
C308 C208 N208 O208 61.1(8) .
C108 C208 N208 O208 -119.4(7) .
C108 C208 C308 C408 -1.1(8) .
N208 C208 C308 C408 178.3(5) .
C208 C308 C408 C508 3.1(8) .
C208 C308 C408 N408 -178.1(5) .
C508 C408 N408 O408 -9.3(10) .
C308 C408 N408 O408 171.9(7) .
C508 C408 N408 O308 171.6(7) .
C308 C408 N408 O308 -7.2(10) .
C308 C408 C508 C608 -2.4(9) .
N408 C408 C508 C608 178.8(5) .
C408 C508 C608 C108 -0.4(9) .
C408 C508 C608 N608 179.2(5) .
C208 C108 C608 C508 2.2(8) .
Br08 C108 C608 C508 -179.8(5) .
C208 C108 C608 N608 -177.3(5) .
Br08 C108 C608 N608 0.7(7) .
C508 C608 N608 O608 114.4(7) .
C108 C608 N608 O608 -66.0(8) .
C508 C608 N608 O508 -67.3(8) .
C108 C608 N608 O508 112.3(7) .
O107 Br09 C109 C209 120.8(12) 1_445
O107 Br09 C109 C609 -56.8(14) 1_445
C609 C109 C209 C309 -1.4(8) .
Br09 C109 C209 C309 -179.1(4) .
C609 C109 C209 N209 177.7(5) .
Br09 C109 C209 N209 0.0(7) .
C309 C209 N209 O109 -108.5(7) .
C109 C209 N209 O109 72.3(8) .
C309 C209 N209 O209 70.4(7) .
C109 C209 N209 O209 -108.8(6) .
C109 C209 C309 C409 -1.7(8) .
N209 C209 C309 C409 179.1(5) .
C209 C309 C409 C509 2.7(8) .
C209 C309 C409 N409 -179.1(5) .
C509 C409 N409 O409 -22.0(7) .
C309 C409 N409 O409 159.7(5) .
C509 C409 N409 O309 158.4(6) .
C309 C409 N409 O309 -19.9(7) .
C309 C409 C509 C609 -0.5(8) .
N409 C409 C509 C609 -178.7(5) .
C409 C509 C609 C109 -2.9(8) .
C409 C509 C609 N609 178.6(5) .
C209 C109 C609 C509 3.8(8) .
Br09 C109 C609 C509 -178.4(4) .
C209 C109 C609 N609 -177.8(5) .
Br09 C109 C609 N609 0.0(7) .
C509 C609 N609 O509 -82.5(9) .
C109 C609 N609 O509 99.0(9) .
C509 C609 N609 O609 97.2(9) .
C109 C609 N609 O609 -81.3(9) .
O111 Br10 C110 C610 78.0(14) 1_545
O111 Br10 C110 C210 -103.6(13) 1_545
C610 C110 C210 C310 -1.3(8) .
Br10 C110 C210 C310 -179.8(4) .
C610 C110 C210 N210 -179.6(5) .
Br10 C110 C210 N210 1.9(7) .
C310 C210 N210 O210 -64.8(7) .
C110 C210 N210 O210 113.5(6) .
C310 C210 N210 O110 117.6(7) .
C110 C210 N210 O110 -64.1(8) .
C110 C210 C310 C410 3.0(8) .
N210 C210 C310 C410 -178.7(5) .
C210 C310 C410 C510 -2.9(8) .
C210 C310 C410 N410 178.0(5) .
C310 C410 N410 O310 21.8(7) .
C510 C410 N410 O310 -157.4(5) .
C310 C410 N410 O410 -158.6(5) .
C510 C410 N410 O410 22.3(7) .
C310 C410 C510 C610 1.1(8) .
N410 C410 C510 C610 -179.8(5) .
C210 C110 C610 C510 -0.6(8) .
Br10 C110 C610 C510 177.9(4) .
C210 C110 C610 N610 176.8(5) .
Br10 C110 C610 N610 -4.7(8) .
C410 C510 C610 C110 0.8(8) .
C410 C510 C610 N610 -176.8(5) .
C110 C610 N610 O510 92.1(10) .
C510 C610 N610 O510 -90.3(10) .
C110 C610 N610 O610 -85.8(10) .
C510 C610 N610 O610 91.7(9) .
O112 Br11 C111 C211 82.4(8) 1_455
O112 Br11 C111 C611 -98.8(7) 1_455
C611 C111 C211 C311 1.6(8) .
Br11 C111 C211 C311 -179.6(4) .
C611 C111 C211 N211 -179.2(5) .
Br11 C111 C211 N211 -0.4(7) .
C311 C211 N211 O111 -90.3(8) .
C111 C211 N211 O111 90.5(8) .
C311 C211 N211 O211 86.1(8) .
C111 C211 N211 O211 -93.1(8) .
C111 C211 C311 C411 -1.0(8) .
N211 C211 C311 C411 179.8(5) .
C211 C311 C411 C511 0.3(8) .
C211 C311 C411 N411 178.7(5) .
C311 C411 N411 O311 10.8(9) .
C511 C411 N411 O311 -170.7(6) .
C311 C411 N411 O411 -167.1(6) .
C511 C411 N411 O411 11.5(8) .
C311 C411 C511 C611 -0.2(8) .
N411 C411 C511 C611 -178.6(5) .
C411 C511 C611 C111 0.8(8) .
C411 C511 C611 N611 -178.6(5) .
C211 C111 C611 C511 -1.5(8) .
Br11 C111 C611 C511 179.7(4) .
C211 C111 C611 N611 177.9(5) .
Br11 C111 C611 N611 -0.9(7) .
C511 C611 N611 O611 -106.3(8) .
C111 C611 N611 O611 74.2(8) .
C511 C611 N611 O511 76.5(8) .
C111 C611 N611 O511 -103.0(7) .
O110 Br12 C112 C212 78.9(9) 1_665
O110 Br12 C112 C612 -102.7(8) 1_665
C612 C112 C212 C312 0.6(8) .
Br12 C112 C212 C312 179.2(4) .
C612 C112 C212 N212 -178.7(5) .
Br12 C112 C212 N212 -0.2(8) .
C312 C212 N212 O112 109.4(7) .
C112 C212 N212 O112 -71.2(8) .
C312 C212 N212 O212 -67.6(8) .
C112 C212 N212 O212 111.7(7) .
C112 C212 C312 C412 0.2(8) .
N212 C212 C312 C412 179.6(5) .
C212 C312 C412 C512 -1.4(9) .
C212 C312 C412 N412 178.3(5) .
C312 C412 N412 O412 -171.7(7) .
C512 C412 N412 O412 7.9(10) .
C312 C412 N412 O312 5.1(10) .
C512 C412 N412 O312 -175.3(7) .
C312 C412 C512 C612 1.5(9) .
N412 C412 C512 C612 -178.1(5) .
C412 C512 C612 C112 -0.6(8) .
C412 C512 C612 N612 -180.0(5) .
C212 C112 C612 C512 -0.4(8) .
Br12 C112 C612 C512 -179.0(4) .
C212 C112 C612 N612 178.9(5) .
Br12 C112 C612 N612 0.4(7) .
C512 C612 N612 O512 59.2(8) .
C112 C612 N612 O512 -120.2(7) .
C512 C612 N612 O51' 108(2) .
C112 C612 N612 O51' -72(2) .
C512 C612 N612 O612 -121.1(7) .
C112 C612 N612 O612 59.5(8) .
C512 C612 N612 O61' -67(2) .
C112 C612 N612 O61' 113(2) .
O114 Br13 C113 C213 53(4) 1_565
O114 Br13 C113 C613 -126(3) 1_565
C613 C113 C213 C313 -0.6(8) .
Br13 C113 C213 C313 -179.5(4) .
C613 C113 C213 N213 179.7(5) .
Br13 C113 C213 N213 0.8(7) .
C113 C213 N213 O113 62.4(7) .
C313 C213 N213 O113 -117.3(6) .
C113 C213 N213 O213 -119.9(6) .
C313 C213 N213 O213 60.4(6) .
C113 C213 C313 C413 -0.5(8) .
N213 C213 C313 C413 179.3(5) .
C213 C313 C413 C513 0.9(8) .
C213 C313 C413 N413 -178.4(5) .
C513 C413 N413 O413 -16.6(8) .
C313 C413 N413 O413 162.8(6) .
C513 C413 N413 O313 162.4(6) .
C313 C413 N413 O313 -18.2(8) .
C313 C413 C513 C613 -0.3(9) .
N413 C413 C513 C613 179.0(5) .
C413 C513 C613 C113 -0.8(9) .
C413 C513 C613 N613 179.9(5) .
C213 C113 C613 C513 1.2(8) .
Br13 C113 C613 C513 -179.8(4) .
C213 C113 C613 N613 -179.6(5) .
Br13 C113 C613 N613 -0.7(7) .
C513 C613 N613 O513 -84.9(10) .
C113 C613 N613 O513 95.9(10) .
C513 C613 N613 O613 91.8(10) .
C113 C613 N613 O613 -87.4(10) .
O115 Br14 C114 C214 -86.6(8) 1_655
O115 Br14 C114 C614 91.3(8) 1_655
C614 C114 C214 C314 1.3(8) .
Br14 C114 C214 C314 179.3(4) .
C614 C114 C214 N214 -179.1(5) .
Br14 C114 C214 N214 -1.1(7) .
C114 C214 N214 O214 114.0(7) .
C314 C214 N214 O214 -66.4(8) .
C114 C214 N214 O114 -68.6(8) .
C314 C214 N214 O114 111.0(7) .
C114 C214 C314 C414 -1.0(8) .
N214 C214 C314 C414 179.4(5) .
C214 C314 C414 C514 0.5(8) .
C214 C314 C414 N414 -178.8(5) .
C514 C414 N414 O414 -6.7(9) .
C314 C414 N414 O414 172.6(6) .
C514 C414 N414 O314 175.6(6) .
C314 C414 N414 O314 -5.0(9) .
C314 C414 C514 C614 -0.3(8) .
N414 C414 C514 C614 179.0(5) .
C414 C514 C614 C114 0.6(8) .
C414 C514 C614 N614 179.3(5) .
C214 C114 C614 C514 -1.1(8) .
Br14 C114 C614 C514 -179.1(4) .
C214 C114 C614 N614 -179.7(5) .
Br14 C114 C614 N614 2.3(7) .
C514 C614 N614 O514 87.9(7) .
C114 C614 N614 O514 -93.5(7) .
C514 C614 N614 O614 -88.0(8) .
C114 C614 N614 O614 90.6(8) .
O113 Br15 C115 C615 121.4(16) 1_445
O113 Br15 C115 C215 -60.4(19) 1_445
C615 C115 C215 C315 -0.8(9) .
Br15 C115 C215 C315 -179.0(5) .
C615 C115 C215 N215 -179.2(5) .
Br15 C115 C215 N215 2.5(8) .
C315 C215 N215 O215 85.7(9) .
C115 C215 N215 O215 -95.7(9) .
C315 C215 N215 O115 -90.6(8) .
C115 C215 N215 O115 88.0(8) .
C115 C215 C315 C415 1.6(9) .
N215 C215 C315 C415 -179.9(6) .
C215 C315 C415 C515 -1.5(9) .
C215 C315 C415 N415 176.9(6) .
C315 C415 N415 O415 -158.7(7) .
C515 C415 N415 O415 19.7(10) .
C315 C415 N415 O315 21.2(10) .
C515 C415 N415 O315 -160.4(7) .
C315 C415 C515 C615 0.5(9) .
N415 C415 C515 C615 -177.9(6) .
C215 C115 C615 C515 -0.3(9) .
Br15 C115 C615 C515 178.0(5) .
C215 C115 C615 N615 -177.8(5) .
Br15 C115 C615 N615 0.5(7) .
C415 C515 C615 C115 0.4(9) .
C415 C515 C615 N615 178.0(5) .
C115 C615 N615 O515 -100.7(7) .
C515 C615 N615 O515 81.7(8) .
C115 C615 N615 O615 80.5(8) .
C515 C615 N615 O615 -97.2(8) .
O117 Br16 C116 C216 -53(2) 1_545
O117 Br16 C116 C616 125.3(17) 1_545
C616 C116 C216 C316 1.8(8) .
Br16 C116 C216 C316 -179.9(4) .
C616 C116 C216 N216 -178.3(4) .
Br16 C116 C216 N216 0.0(7) .
C316 C216 N216 O116 116.6(6) .
C116 C216 N216 O116 -63.2(7) .
C316 C216 N216 O216 -62.3(6) .
C116 C216 N216 O216 117.8(6) .
C116 C216 C316 C416 0.9(8) .
N216 C216 C316 C416 -178.9(5) .
C216 C316 C416 C516 -3.1(8) .
C216 C316 C416 N416 177.5(5) .
C316 C416 N416 O316 15.6(8) .
C516 C416 N416 O316 -163.8(6) .
C316 C416 N416 O416 -165.5(6) .
C516 C416 N416 O416 15.1(9) .
C316 C416 C516 C616 2.4(9) .
N416 C416 C516 C616 -178.3(5) .
C216 C116 C616 C516 -2.6(8) .
Br16 C116 C616 C516 179.1(4) .
C216 C116 C616 N616 179.1(5) .
Br16 C116 C616 N616 0.8(7) .
C416 C516 C616 C116 0.5(8) .
C416 C516 C616 N616 178.9(5) .
C116 C616 N616 O616 77.9(10) .
C516 C616 N616 O616 -100.5(10) .
C116 C616 N616 O516 -105.5(7) .
C516 C616 N616 O516 76.1(8) .
O218 Br17 C117 C217 90.1(10) 1_455
O218 Br17 C117 C617 -88.8(10) 1_455
C617 C117 C217 C317 -1.3(8) .
Br17 C117 C217 C317 179.8(4) .
C617 C117 C217 N217 179.8(5) .
Br17 C117 C217 N217 0.9(7) .
C317 C217 N217 O117 -111.2(7) .
C117 C217 N217 O117 67.7(8) .
C317 C217 N217 O217 65.2(8) .
C117 C217 N217 O217 -115.8(7) .
C117 C217 C317 C417 1.9(8) .
N217 C217 C317 C417 -179.2(5) .
C217 C317 C417 C517 -1.3(8) .
C217 C317 C417 N417 178.3(5) .
C517 C417 N417 O417 1.2(9) .
C317 C417 N417 O417 -178.4(6) .
C517 C417 N417 O317 178.9(6) .
C317 C417 N417 O317 -0.7(9) .
C317 C417 C517 C617 0.3(8) .
N417 C417 C517 C617 -179.4(5) .
C417 C517 C617 C117 0.3(8) .
C417 C517 C617 N617 180.0(5) .
C217 C117 C617 C517 0.2(8) .
Br17 C117 C617 C517 179.1(4) .
C217 C117 C617 N617 -179.5(5) .
Br17 C117 C617 N617 -0.6(7) .
C517 C617 N617 O517 -88.4(8) .
C117 C617 N617 O517 91.2(8) .
C517 C617 N617 O617 90.3(9) .
C117 C617 N617 O617 -90.0(9) .
O116 Br18 C118 C218 60.7(15) 1_665
O116 Br18 C118 C618 -117.6(13) 1_665
C618 C118 C218 C318 -1.9(9) .
Br18 C118 C218 C318 179.7(5) .
C618 C118 C218 N218 179.1(6) .
Br18 C118 C218 N218 0.7(8) .
C118 C218 N218 O118 88.4(9) .
C318 C218 N218 O118 -90.7(9) .
C118 C218 N218 O218 -92.0(8) .
C318 C218 N218 O218 88.9(8) .
C118 C218 C318 C418 0.0(9) .
N218 C218 C318 C418 179.0(6) .
C218 C318 C418 C518 1.2(9) .
C218 C318 C418 N418 -179.1(6) .
C318 C418 N418 O418 162.7(7) .
C518 C418 N418 O418 -17.6(9) .
C318 C418 N418 O318 -17.2(9) .
C518 C418 N418 O318 162.5(7) .
C318 C418 C518 C618 -0.4(9) .
N418 C418 C518 C618 179.9(5) .
C418 C518 C618 C118 -1.8(9) .
C418 C518 C618 N618 -178.2(5) .
C218 C118 C618 C518 2.9(8) .
Br18 C118 C618 C518 -178.7(5) .
C218 C118 C618 N618 179.2(5) .
Br18 C118 C618 N618 -2.4(7) .
C518 C618 N618 O518 -85.1(8) .
C118 C618 N618 O518 98.3(7) .
C518 C618 N618 O618 93.7(8) .
C118 C618 N618 O618 -82.9(8) .
