#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503872.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_4503872
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           2
_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                94.7290(10)
_cell_angle_beta                 93.7540(10)
_cell_angle_gamma                119.9250(10)
_cell_formula_units_Z            24
_cell_length_a                   14.9166(2)
_cell_length_b                   14.9424(2)
_cell_length_c                   30.3888(3)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.312
_cell_measurement_theta_min      2.436
_cell_volume                     5805.61(14)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0373
_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       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30010
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         67.20
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.070
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irr.hexag.
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.000152(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1744
_refine_ls_number_reflns         17480
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.6179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                14390
_reflns_number_total             17480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hapbr05t.cif
_cod_data_source_block           hapbr05t
_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 
;
_cod_original_cell_volume        5805.61(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.61916(4) 0.82772(3) 0.056455(16) 0.06828(13) Uani 1 1 d . . .
C101 C 0.5446(3) 0.6837(2) 0.05741(12) 0.0478(8) Uani 1 1 d . . .
C201 C 0.5947(3) 0.6270(3) 0.06101(13) 0.0509(8) Uani 1 1 d . . .
N201 N 0.7098(3) 0.6816(3) 0.06318(16) 0.0730(10) Uani 1 1 d . . .
O101 O 0.7462(3) 0.6898(3) 0.02889(15) 0.1035(13) Uani 1 1 d . . .
O201 O 0.7573(3) 0.7081(4) 0.09895(17) 0.150(2) Uani 1 1 d . . .
C301 C 0.5420(3) 0.5213(3) 0.06243(13) 0.0549(9) Uani 1 1 d . . .
H301 H 0.5772 0.4849 0.0645 0.066 Uiso 1 1 calc R . .
C401 C 0.4361(3) 0.4718(3) 0.06068(13) 0.0519(8) Uani 1 1 d . . .
N401 N 0.3790(3) 0.3594(3) 0.06420(14) 0.0737(10) Uani 1 1 d . . .
O301 O 0.4225(3) 0.3116(2) 0.05515(16) 0.1067(13) Uani 1 1 d . . .
O401 O 0.2921(3) 0.3221(3) 0.07522(16) 0.1061(13) Uani 1 1 d . . .
C501 C 0.3806(3) 0.5223(3) 0.05694(12) 0.0524(8) Uani 1 1 d . . .
H501 H 0.3084 0.4868 0.0556 0.063 Uiso 1 1 calc R . .
C601 C 0.4368(3) 0.6276(3) 0.05523(11) 0.0471(8) Uani 1 1 d . . .
N601 N 0.3789(3) 0.6833(2) 0.05262(11) 0.0570(8) Uani 1 1 d . . .
O501 O 0.3416(4) 0.6847(4) 0.01735(13) 0.1179(15) Uani 1 1 d . . .
O601 O 0.3687(4) 0.7218(4) 0.08582(12) 0.1191(16) Uani 1 1 d . . .
Br02 Br 0.99543(4) 0.20232(4) 0.073070(16) 0.06834(13) Uani 1 1 d . . .
C102 C 0.9265(3) 0.2781(3) 0.07194(11) 0.0460(7) Uani 1 1 d . . .
C202 C 0.8199(3) 0.2312(2) 0.07407(11) 0.0429(7) Uani 1 1 d . . .
N202 N 0.7573(2) 0.1189(2) 0.07710(10) 0.0510(7) Uani 1 1 d . . .
O102 O 0.7518(3) 0.0595(2) 0.04632(10) 0.0784(9) Uani 1 1 d . . .
O202 O 0.7136(2) 0.0938(2) 0.10972(10) 0.0728(8) Uani 1 1 d . . .
C302 C 0.7682(3) 0.2856(3) 0.07360(11) 0.0458(7) Uani 1 1 d . . .
H302 H 0.6970 0.2526 0.0754 0.055 Uiso 1 1 calc R . .
C402 C 0.8246(3) 0.3901(3) 0.07036(12) 0.0481(8) Uani 1 1 d . . .
N402 N 0.7700(3) 0.4487(3) 0.06841(12) 0.0631(8) Uani 1 1 d . . .
O302 O 0.6837(2) 0.4094(3) 0.08116(11) 0.0785(9) Uani 1 1 d . . .
O402 O 0.8127(3) 0.5330(3) 0.05494(13) 0.0973(12) Uani 1 1 d . . .
C502 C 0.9303(3) 0.4412(3) 0.06835(13) 0.0536(8) Uani 1 1 d . . .
H502 H 0.9672 0.5121 0.0659 0.064 Uiso 1 1 calc R . .
C602 C 0.9797(3) 0.3850(3) 0.06998(12) 0.0510(8) Uani 1 1 d . . .
N602 N 1.0928(3) 0.4412(3) 0.06785(14) 0.0681(9) Uani 1 1 d . . .
O502 O 1.1490(3) 0.4859(5) 0.09857(17) 0.182(3) Uani 1 1 d . . .
O602 O 1.1216(3) 0.4441(6) 0.03398(18) 0.206(4) Uani 1 1 d . . .
Br03 Br -0.00622(3) -0.17596(4) 0.056934(17) 0.06915(13) Uani 1 1 d . . .
C103 C 0.1385(3) -0.1030(3) 0.05626(11) 0.0460(7) Uani 1 1 d . . .
C203 C 0.1941(3) 0.0023(3) 0.05246(11) 0.0463(7) Uani 1 1 d . . .
N203 N 0.1392(3) 0.0611(3) 0.04960(12) 0.0606(8) Uani 1 1 d . . .
O103 O 0.1036(3) 0.0747(3) 0.08160(13) 0.0943(11) Uani 1 1 d . . .
O203 O 0.1384(4) 0.0955(3) 0.01561(13) 0.1145(14) Uani 1 1 d . . .
C303 C 0.2995(3) 0.0551(2) 0.05152(12) 0.0481(8) Uani 1 1 d . . .
H303 H 0.3354 0.1260 0.0492 0.058 Uiso 1 1 calc R . .
C403 C 0.3512(3) 0.0007(3) 0.05404(12) 0.0489(8) Uani 1 1 d . . .
N403 N 0.4642(3) 0.0547(3) 0.05214(12) 0.0665(9) Uani 1 1 d . . .
O303 O 0.5088(2) 0.1482(3) 0.05101(16) 0.1067(13) Uani 1 1 d . . .
O403 O 0.5069(2) 0.0044(3) 0.05072(14) 0.0922(11) Uani 1 1 d . . .
C503 C 0.3009(3) -0.1041(3) 0.05768(12) 0.0494(8) Uani 1 1 d . . .
H503 H 0.3368 -0.1400 0.0590 0.059 Uiso 1 1 calc R . .
C603 C 0.1952(3) -0.1532(2) 0.05922(11) 0.0463(7) Uani 1 1 d . . .
N603 N 0.1415(3) -0.2652(2) 0.06389(12) 0.0592(8) Uani 1 1 d . . .
O503 O 0.1105(4) -0.3261(2) 0.03123(12) 0.1114(14) Uani 1 1 d . . .
O603 O 0.1336(4) -0.2886(3) 0.10042(13) 0.1204(16) Uani 1 1 d . . .
Br04 Br -0.02976(4) -0.16349(3) 0.185050(16) 0.07005(13) Uani 1 1 d . . .
C104 C 0.0462(3) -0.0189(2) 0.18581(11) 0.0460(7) Uani 1 1 d . . .
C204 C -0.0004(2) 0.0407(3) 0.18472(12) 0.0464(7) Uani 1 1 d . . .
N204 N -0.1156(3) -0.0113(3) 0.18329(14) 0.0650(9) Uani 1 1 d . . .
O104 O -0.1532(2) -0.0450(3) 0.21560(15) 0.1097(14) Uani 1 1 d . . .
O204 O -0.1628(3) -0.0125(4) 0.14985(14) 0.1116(14) Uani 1 1 d . . .
C304 C 0.0531(3) 0.1464(3) 0.18496(12) 0.0507(8) Uani 1 1 d . . .
H304 H 0.0189 0.1840 0.1843 0.061 Uiso 1 1 calc R . .
C404 C 0.1599(3) 0.1948(2) 0.18617(12) 0.0488(8) Uani 1 1 d . . .
N404 N 0.2197(3) 0.3080(2) 0.18739(14) 0.0725(10) Uani 1 1 d . . .
O304 O 0.1736(3) 0.3535(2) 0.18339(16) 0.1084(14) Uani 1 1 d . . .
O404 O 0.3138(3) 0.3507(3) 0.19364(19) 0.1216(17) Uani 1 1 d . . .
C504 C 0.2117(2) 0.1400(3) 0.18637(12) 0.0498(8) Uani 1 1 d . . .
H504 H 0.2837 0.1738 0.1867 0.060 Uiso 1 1 calc R . .
C604 C 0.1544(3) 0.0347(3) 0.18609(11) 0.0454(7) Uani 1 1 d D A .
N604 N 0.2110(2) -0.0226(2) 0.18652(11) 0.0547(7) Uani 1 1 d D . .
O504 O 0.2573(4) -0.0200(5) 0.15511(14) 0.0843(15) Uani 0.855(9) 1 d PD A 1
O604 O 0.2066(5) -0.0694(5) 0.21762(15) 0.0956(19) Uani 0.855(9) 1 d PD A 1
O5'A O 0.199(2) -0.078(2) 0.1528(4) 0.0843(15) Uani 0.145(9) 1 d PD A 2
O6'A O 0.267(2) -0.009(2) 0.2198(5) 0.0956(19) Uani 0.145(9) 1 d PD A 2
Br05 Br -0.39884(4) 0.46993(4) 0.182204(19) 0.07994(15) Uani 1 1 d . . .
C105 C -0.3273(3) 0.3971(3) 0.18603(12) 0.0501(8) Uani 1 1 d . . .
C205 C -0.2198(3) 0.4460(2) 0.18754(12) 0.0467(8) Uani 1 1 d . . .
N205 N -0.1576(3) 0.5597(2) 0.18598(13) 0.0633(9) Uani 1 1 d . . .
O105 O -0.1566(4) 0.6165(2) 0.21622(14) 0.1138(14) Uani 1 1 d . . .
O205 O -0.1129(3) 0.5873(2) 0.15407(13) 0.0922(10) Uani 1 1 d . . .
C305 C -0.1666(2) 0.3932(2) 0.18962(11) 0.0454(7) Uani 1 1 d . . .
H305 H -0.0946 0.4275 0.1898 0.054 Uiso 1 1 calc R . .
C405 C -0.2232(2) 0.2878(2) 0.19149(11) 0.0426(7) Uani 1 1 d . . .
N405 N -0.1687(2) 0.2299(2) 0.19527(11) 0.0551(7) Uani 1 1 d . . .
O305 O -0.0823(2) 0.2684(2) 0.18305(12) 0.0794(9) Uani 1 1 d . . .
O405 O -0.2130(2) 0.1464(2) 0.20929(10) 0.0705(8) Uani 1 1 d . . .
C505 C -0.3303(3) 0.2343(3) 0.18970(12) 0.0478(8) Uani 1 1 d . . .
H505 H -0.3675 0.1631 0.1911 0.057 Uiso 1 1 calc R . .
C605 C -0.3801(3) 0.2903(3) 0.18571(12) 0.0492(8) Uani 1 1 d . . .
N605 N -0.4952(3) 0.2311(3) 0.18157(14) 0.0706(9) Uani 1 1 d . . .
O505 O -0.5409(3) 0.1954(5) 0.14646(17) 0.168(3) Uani 1 1 d . . .
O605 O -0.5356(3) 0.2221(5) 0.21381(17) 0.165(3) Uani 1 1 d . . .
Br06 Br 0.60875(3) 0.84153(4) 0.184764(16) 0.07069(13) Uani 1 1 d . . .
C106 C 0.4649(2) 0.7717(3) 0.18783(11) 0.0445(7) Uani 1 1 d . . .
C206 C 0.4088(3) 0.6662(3) 0.19039(11) 0.0439(7) Uani 1 1 d . . .
N206 N 0.4628(3) 0.6064(2) 0.19091(11) 0.0561(7) Uani 1 1 d . . .
O106 O 0.4701(4) 0.5698(4) 0.15692(13) 0.1343(19) Uani 1 1 d . . .
O206 O 0.4935(4) 0.5946(4) 0.22503(13) 0.1283(17) Uani 1 1 d . . .
C306 C 0.3031(3) 0.6133(3) 0.19262(12) 0.0495(8) Uani 1 1 d . . .
H306 H 0.2668 0.5421 0.1944 0.059 Uiso 1 1 calc R . .
C406 C 0.2535(2) 0.6699(2) 0.19212(11) 0.0441(7) Uani 1 1 d . . .
N406 N 0.1408(2) 0.6169(3) 0.19595(12) 0.0625(8) Uani 1 1 d . . .
O306 O 0.0938(2) 0.5226(3) 0.19253(16) 0.1069(14) Uani 1 1 d . . .
O406 O 0.1025(2) 0.6711(3) 0.20342(13) 0.0843(10) Uani 1 1 d . . .
C506 C 0.3047(3) 0.7752(3) 0.18920(12) 0.0464(7) Uani 1 1 d . . .
H506 H 0.2693 0.8117 0.1889 0.056 Uiso 1 1 calc R . .
C606 C 0.4103(3) 0.8243(2) 0.18680(11) 0.0454(7) Uani 1 1 d . . .
N606 N 0.4646(3) 0.9360(2) 0.18314(12) 0.0588(8) Uani 1 1 d . . .
O506 O 0.4570(4) 0.9619(3) 0.14792(14) 0.1119(14) Uani 1 1 d . . .
O606 O 0.5156(4) 0.9954(3) 0.21491(13) 0.138(2) Uani 1 1 d . . .
Br07 Br 0.86343(4) 1.30637(3) 0.318134(17) 0.07279(13) Uani 1 1 d . . .
C107 C 0.7853(3) 1.1607(2) 0.31408(12) 0.0473(8) Uani 1 1 d . . .
C207 C 0.8316(2) 1.1008(3) 0.31149(12) 0.0454(7) Uani 1 1 d . . .
N207 N 0.9457(2) 1.1511(3) 0.31208(13) 0.0600(8) Uani 1 1 d . . .
O107 O 0.9830(2) 1.1863(4) 0.27990(14) 0.1118(14) Uani 1 1 d . . .
O207 O 0.9939(2) 1.1510(3) 0.34546(12) 0.0906(10) Uani 1 1 d . . .
C307 C 0.7757(2) 0.9937(3) 0.30893(11) 0.0449(7) Uani 1 1 d . . .
H307 H 0.8087 0.9548 0.3079 0.054 Uiso 1 1 calc R . .
C407 C 0.6693(2) 0.9466(2) 0.30799(11) 0.0430(7) Uani 1 1 d . . .
N407 N 0.6075(2) 0.8327(2) 0.30455(10) 0.0540(7) Uani 1 1 d . . .
O307 O 0.6529(2) 0.7880(2) 0.31581(13) 0.0810(9) Uani 1 1 d . . .
O407 O 0.5149(2) 0.7902(2) 0.29125(10) 0.0698(7) Uani 1 1 d . . .
C507 C 0.6191(2) 1.0024(3) 0.31061(11) 0.0461(7) Uani 1 1 d . . .
H507 H 0.5470 0.9690 0.3100 0.055 Uiso 1 1 calc R . .
C607 C 0.6781(3) 1.1085(3) 0.31422(12) 0.0456(7) Uani 1 1 d . . .
N607 N 0.6239(3) 1.1679(3) 0.31824(13) 0.0650(9) Uani 1 1 d . . .
O507 O 0.6043(5) 1.1860(5) 0.35295(18) 0.171(3) Uani 1 1 d . . .
O607 O 0.6028(5) 1.1954(4) 0.28682(16) 0.149(2) Uani 1 1 d . . .
Br08 Br 1.22857(4) 0.67181(4) 0.315675(16) 0.07152(13) Uani 1 1 d . . .
C108 C 1.1565(3) 0.7444(3) 0.31293(11) 0.0455(7) Uani 1 1 d . . .
C208 C 1.0494(3) 0.6944(2) 0.31023(11) 0.0442(7) Uani 1 1 d . . .
N208 N 0.9892(3) 0.5804(2) 0.30976(11) 0.0559(7) Uani 1 1 d . . .
O108 O 0.9739(4) 0.5473(3) 0.34326(13) 0.144(2) Uani 1 1 d . . .
O208 O 0.9578(4) 0.5269(2) 0.27601(12) 0.1182(16) Uani 1 1 d . . .
C308 C 0.9941(3) 0.7455(3) 0.30826(12) 0.0479(8) Uani 1 1 d . . .
H308 H 0.9218 0.7098 0.3068 0.057 Uiso 1 1 calc R . .
C408 C 1.0508(3) 0.8519(2) 0.30856(11) 0.0443(7) Uani 1 1 d . . .
N408 N 0.9959(3) 0.9102(3) 0.30491(12) 0.0620(8) Uani 1 1 d . . .
O308 O 0.9039(3) 0.8642(3) 0.30853(16) 0.1065(14) Uani 1 1 d . . .
O408 O 1.0446(3) 0.9995(2) 0.29769(13) 0.0878(10) Uani 1 1 d . . .
C508 C 1.1584(3) 0.9068(3) 0.31190(12) 0.0476(8) Uani 1 1 d . . .
H508 H 1.1951 0.9788 0.3126 0.057 Uiso 1 1 calc R . .
C608 C 1.2094(2) 0.8524(3) 0.31414(11) 0.0452(7) Uani 1 1 d . . .
N608 N 1.3240(2) 0.9108(3) 0.31801(12) 0.0599(8) Uani 1 1 d . . .
O508 O 1.3704(3) 0.9564(4) 0.35302(14) 0.1147(15) Uani 1 1 d . . .
O608 O 1.3636(3) 0.9101(5) 0.28628(14) 0.143(2) Uani 1 1 d . . .
Br09 Br 0.22104(3) 0.29725(4) 0.313342(18) 0.07497(14) Uani 1 1 d . . .
C109 C 0.3657(2) 0.3687(3) 0.31259(12) 0.0480(8) Uani 1 1 d . . .
C209 C 0.4238(3) 0.4753(3) 0.31528(12) 0.0499(8) Uani 1 1 d . . .
N209 N 0.3724(3) 0.5384(3) 0.31786(15) 0.0705(9) Uani 1 1 d . . .
O109 O 0.3106(4) 0.5252(4) 0.28762(16) 0.1191(15) Uani 1 1 d . . .
O209 O 0.3984(3) 0.6010(3) 0.35033(15) 0.1116(13) Uani 1 1 d . . .
C309 C 0.5301(3) 0.5287(3) 0.31510(12) 0.0504(8) Uani 1 1 d . . .
H309 H 0.5676 0.6009 0.3167 0.061 Uiso 1 1 calc R . .
C409 C 0.5789(2) 0.4716(3) 0.31250(12) 0.0484(8) Uani 1 1 d . . .
N409 N 0.6927(2) 0.5260(3) 0.31150(14) 0.0733(10) Uani 1 1 d . . .
O309 O 0.7395(2) 0.6198(3) 0.31689(16) 0.1066(14) Uani 1 1 d . . .
O409 O 0.7320(3) 0.4740(3) 0.30425(19) 0.1245(17) Uani 1 1 d . . .
C509 C 0.5257(3) 0.3647(3) 0.31120(13) 0.0518(8) Uani 1 1 d . . .
H509 H 0.5603 0.3274 0.3101 0.062 Uiso 1 1 calc R . .
C609 C 0.4196(3) 0.3156(2) 0.31151(12) 0.0468(7) Uani 1 1 d D B .
N609 N 0.3643(3) 0.2021(2) 0.31122(12) 0.0592(8) Uani 1 1 d D . .
O509 O 0.3818(5) 0.1689(3) 0.34349(15) 0.0910(18) Uani 0.830(10) 1 d PD B 1
O609 O 0.3032(6) 0.1479(3) 0.27950(15) 0.109(2) Uani 0.830(10) 1 d PD B 1
O5'B O 0.324(2) 0.1680(5) 0.3437(5) 0.0910(18) Uani 0.170(10) 1 d PD B 2
O6'B O 0.365(2) 0.1490(4) 0.2795(5) 0.109(2) Uani 0.170(10) 1 d PD B 2
Br10 Br 0.65912(4) -0.31657(3) 0.427155(16) 0.06923(13) Uani 1 1 d . . .
C110 C 0.7355(3) -0.1716(2) 0.42790(11) 0.0455(7) Uani 1 1 d . . .
C210 C 0.6874(2) -0.1128(2) 0.42587(11) 0.0431(7) Uani 1 1 d . . .
N210 N 0.5726(2) -0.1643(2) 0.42347(10) 0.0507(7) Uani 1 1 d . . .
O110 O 0.5319(2) -0.2069(3) 0.45427(11) 0.0799(9) Uani 1 1 d . . .
O210 O 0.5274(2) -0.1562(3) 0.39073(10) 0.0728(8) Uani 1 1 d . . .
C310 C 0.7414(3) -0.0071(3) 0.42625(11) 0.0466(7) Uani 1 1 d . . .
H310 H 0.7070 0.0302 0.4244 0.056 Uiso 1 1 calc R . .
C410 C 0.8488(3) 0.0423(2) 0.42946(11) 0.0467(7) Uani 1 1 d . . .
N410 N 0.9084(3) 0.1565(2) 0.43119(11) 0.0631(8) Uani 1 1 d . . .
O310 O 0.8603(3) 0.1982(2) 0.41838(11) 0.0779(9) Uani 1 1 d . . .
O410 O 1.0002(3) 0.2013(3) 0.44419(13) 0.0937(11) Uani 1 1 d . . .
C510 C 0.9013(3) -0.0107(3) 0.43130(13) 0.0539(8) Uani 1 1 d . . .
H510 H 0.9737 0.0239 0.4332 0.065 Uiso 1 1 calc R . .
C610 C 0.8435(3) -0.1170(3) 0.43025(12) 0.0512(8) Uani 1 1 d . . .
N610 N 0.9012(3) -0.1735(3) 0.43236(14) 0.0671(9) Uani 1 1 d . . .
O510 O 0.9275(5) -0.1958(5) 0.40155(17) 0.174(3) Uani 1 1 d . . .
O610 O 0.9227(6) -0.1897(6) 0.46602(18) 0.214(4) Uani 1 1 d . . .
Br11 Br 0.29041(4) 0.31212(4) 0.442413(17) 0.07056(13) Uani 1 1 d . . .
C111 C 0.3633(3) 0.2400(3) 0.44308(11) 0.0462(7) Uani 1 1 d . . .
C211 C 0.4709(3) 0.2907(2) 0.44651(11) 0.0466(7) Uani 1 1 d . . .
N211 N 0.5322(3) 0.4054(2) 0.44918(12) 0.0617(8) Uani 1 1 d . . .
O111 O 0.5270(3) 0.4438(2) 0.41701(12) 0.0954(11) Uani 1 1 d . . .
O211 O 0.5862(4) 0.4530(3) 0.48330(13) 0.1149(15) Uani 1 1 d . . .
C311 C 0.5249(3) 0.2387(3) 0.44762(12) 0.0486(8) Uani 1 1 d . . .
H311 H 0.5972 0.2745 0.4496 0.058 Uiso 1 1 calc R . .
C411 C 0.4685(3) 0.1318(3) 0.44574(12) 0.0481(8) Uani 1 1 d . . .
N411 N 0.5242(3) 0.0736(3) 0.44773(12) 0.0659(9) Uani 1 1 d . . .
O311 O 0.6179(3) 0.1226(3) 0.44875(16) 0.1088(14) Uani 1 1 d . . .
O411 O 0.4738(3) -0.0186(2) 0.44953(13) 0.0907(10) Uani 1 1 d . . .
C511 C 0.3613(3) 0.0773(3) 0.44221(12) 0.0493(8) Uani 1 1 d . . .
H511 H 0.3244 0.0051 0.4408 0.059 Uiso 1 1 calc R . .
C611 C 0.3110(2) 0.1322(3) 0.44092(12) 0.0477(8) Uani 1 1 d . . .
N611 N 0.1965(2) 0.0734(3) 0.43650(12) 0.0588(8) Uani 1 1 d . . .
O511 O 0.1551(2) 0.0523(4) 0.46897(13) 0.1113(14) Uani 1 1 d . . .
O611 O 0.1508(3) 0.0462(4) 0.39990(13) 0.1221(16) Uani 1 1 d . . .
Br12 Br 1.29517(3) 0.69112(4) 0.443868(16) 0.06804(13) Uani 1 1 d . . .
C112 C 1.1500(2) 0.6204(3) 0.44288(11) 0.0469(8) Uani 1 1 d . . .
C212 C 1.0920(3) 0.5132(3) 0.43908(13) 0.0508(8) Uani 1 1 d . . .
N212 N 1.1448(3) 0.4519(3) 0.43665(16) 0.0716(10) Uani 1 1 d . . .
O112 O 1.1733(3) 0.4343(3) 0.47070(15) 0.1050(13) Uani 1 1 d . . .
O212 O 1.1526(5) 0.4212(4) 0.40088(17) 0.149(2) Uani 1 1 d . . .
C312 C 0.9851(3) 0.4591(3) 0.43764(13) 0.0552(9) Uani 1 1 d . . .
H312 H 0.9478 0.3868 0.4354 0.066 Uiso 1 1 calc R . .
C412 C 0.9357(3) 0.5154(3) 0.43958(13) 0.0522(8) Uani 1 1 d . . .
N412 N 0.8215(3) 0.4592(3) 0.43579(14) 0.0749(10) Uani 1 1 d . . .
O312 O 0.7790(2) 0.3702(3) 0.44450(16) 0.1081(14) Uani 1 1 d . . .
O412 O 0.7767(3) 0.5042(3) 0.42486(16) 0.1086(13) Uani 1 1 d . . .
C512 C 0.9880(3) 0.6225(3) 0.44349(13) 0.0540(9) Uani 1 1 d . . .
H512 H 0.9528 0.6592 0.4450 0.065 Uiso 1 1 calc R . .
C612 C 1.0953(3) 0.6730(2) 0.44511(11) 0.0455(7) Uani 1 1 d . . .
N612 N 1.1512(3) 0.7869(2) 0.44796(11) 0.0562(7) Uani 1 1 d . . .
O512 O 1.1742(4) 0.8374(2) 0.48316(12) 0.1178(16) Uani 1 1 d . . .
O612 O 1.1704(4) 0.8255(2) 0.41477(12) 0.1187(16) 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 173.85(13) 1_565
C601 C101 C201 116.1(3) .
C601 C101 Br01 122.4(3) .
C201 C101 Br01 121.5(3) .
C301 C201 C101 122.8(3) .
C301 C201 N201 118.0(3) .
C101 C201 N201 119.2(3) .
O201 N201 O101 125.5(4) .
O201 N201 C201 116.6(4) .
O101 N201 C201 117.7(4) .
C401 C301 C201 117.6(3) .
C401 C301 H301 121.2 .
C201 C301 H301 121.2 .
C301 C401 C501 123.1(3) .
C301 C401 N401 118.3(3) .
C501 C401 N401 118.6(3) .
O301 N401 O401 125.4(4) .
O301 N401 C401 116.9(4) .
O401 N401 C401 117.7(4) .
C601 C501 C401 116.9(3) .
C601 C501 H501 121.6 .
C401 C501 H501 121.6 .
C501 C601 C101 123.4(3) .
C501 C601 N601 117.6(3) .
C101 C601 N601 119.0(3) .
O601 N601 O501 122.7(3) .
O601 N601 C601 118.7(3) .
O501 N601 C601 118.6(3) .
C102 Br02 O103 175.88(13) 1_655
C202 C102 C602 116.4(3) .
C202 C102 Br02 121.8(3) .
C602 C102 Br02 121.8(3) .
C302 C202 C102 122.6(3) .
C302 C202 N202 117.0(3) .
C102 C202 N202 120.4(3) .
O202 N202 O102 125.2(3) .
O202 N202 C202 117.3(3) .
O102 N202 C202 117.5(3) .
C402 C302 C202 118.1(3) .
C402 C302 H302 120.9 .
C202 C302 H302 120.9 .
C302 C402 C502 122.1(3) .
C302 C402 N402 118.8(3) .
C502 C402 N402 119.1(3) .
O402 N402 O302 124.1(4) .
O402 N402 C402 118.8(4) .
O302 N402 C402 117.1(3) .
C602 C502 C402 118.1(3) .
C602 C502 H502 120.9 .
C402 C502 H502 120.9 .
C502 C602 C102 122.6(3) .
C502 C602 N602 117.2(3) .
C102 C602 N602 120.1(3) .
O502 N602 O602 120.6(5) .
O502 N602 C602 120.7(4) .
O602 N602 C602 118.5(4) .
C103 Br03 O101 164.11(13) 1_445
C203 C103 C603 116.6(3) .
C203 C103 Br03 122.5(3) .
C603 C103 Br03 120.9(3) .
C303 C203 C103 122.4(3) .
C303 C203 N203 118.0(3) .
C103 C203 N203 119.7(3) .
O103 N203 O203 125.1(4) .
O103 N203 C203 118.1(3) .
O203 N203 C203 116.6(3) .
C203 C303 C403 118.3(3) .
C203 C303 H303 120.9 .
C403 C303 H303 120.9 .
C303 C403 C503 122.5(3) .
C303 C403 N403 119.6(3) .
C503 C403 N403 117.9(3) .
O403 N403 O303 123.8(4) .
O403 N403 C403 118.8(4) .
O303 N403 C403 117.4(3) .
C603 C503 C403 117.0(3) .
C603 C503 H503 121.5 .
C403 C503 H503 121.5 .
C503 C603 C103 123.2(3) .
C503 C603 N603 117.0(3) .
C103 C603 N603 119.8(3) .
O503 N603 O603 123.9(4) .
O503 N603 C603 118.3(3) .
O603 N603 C603 117.7(3) .
C104 Br04 O105 161.41(13) 1_545
C204 C104 C604 115.9(3) .
C204 C104 Br04 122.6(3) .
C604 C104 Br04 121.4(3) .
C304 C204 C104 123.9(3) .
C304 C204 N204 117.1(3) .
C104 C204 N204 119.0(3) .
O104 N204 O204 125.0(4) .
O104 N204 C204 118.2(4) .
O204 N204 C204 116.8(4) .
C204 C304 C404 117.2(3) .
C204 C304 H304 121.4 .
C404 C304 H304 121.4 .
C504 C404 C304 122.1(3) .
C504 C404 N404 119.2(3) .
C304 C404 N404 118.6(3) .
O304 N404 O404 123.5(4) .
O304 N404 C404 118.6(3) .
O404 N404 C404 117.9(4) .
C604 C504 C404 118.1(3) .
C604 C504 H504 120.9 .
C404 C504 H504 120.9 .
C504 C604 C104 122.7(3) .
C504 C604 N604 117.4(3) .
C104 C604 N604 119.9(3) .
O5'A N604 O504 41.8(14) .
O5'A N604 O604 108.2(11) .
O504 N604 O604 125.0(3) .
O5'A N604 O6'A 125.0(4) .
O504 N604 O6'A 107.7(12) .
O604 N604 O6'A 43.8(15) .
O5'A N604 C604 116.8(4) .
O504 N604 C604 116.8(3) .
O604 N604 C604 118.1(3) .
O6'A N604 C604 118.1(3) .
C105 Br05 O106 168.86(13) 1_455
C605 C105 C205 116.5(3) .
C605 C105 Br05 121.2(3) .
C205 C105 Br05 122.3(3) .
C305 C205 C105 122.8(3) .
C305 C205 N205 117.1(3) .
C105 C205 N205 120.0(3) .
O105 N205 O205 125.1(4) .
O105 N205 C205 117.8(4) .
O205 N205 C205 117.1(3) .
C205 C305 C405 117.8(3) .
C205 C305 H305 121.1 .
C405 C305 H305 121.1 .
C305 C405 C505 122.3(3) .
C305 C405 N405 119.2(3) .
C505 C405 N405 118.5(3) .
O405 N405 O305 124.8(3) .
O405 N405 C405 118.2(3) .
O305 N405 C405 117.0(3) .
C605 C505 C405 117.5(3) .
C605 C505 H505 121.2 .
C405 C505 H505 121.2 .
C505 C605 C105 123.0(3) .
C505 C605 N605 116.9(3) .
C105 C605 N605 120.1(3) .
O505 N605 O605 123.1(4) .
O505 N605 C605 118.3(4) .
O605 N605 C605 118.6(4) .
C106 Br06 O104 159.70(13) 1_665
C206 C106 C606 117.4(3) .
C206 C106 Br06 121.8(2) .
C606 C106 Br06 120.9(2) .
C306 C206 C106 122.8(3) .
C306 C206 N206 117.7(3) .
C106 C206 N206 119.5(3) .
O106 N206 O206 122.7(4) .
O106 N206 C206 118.1(3) .
O206 N206 C206 119.2(3) .
C406 C306 C206 117.2(3) .
C406 C306 H306 121.4 .
C206 C306 H306 121.4 .
C306 C406 C506 123.0(3) .
C306 C406 N406 119.1(3) .
C506 C406 N406 118.0(3) .
O306 N406 O406 124.9(3) .
O306 N406 C406 117.4(3) .
O406 N406 C406 117.7(3) .
C606 C506 C406 117.5(3) .
C606 C506 H506 121.3 .
C406 C506 H506 121.3 .
C506 C606 C106 122.2(3) .
C506 C606 N606 117.5(3) .
C106 C606 N606 120.3(3) .
O606 N606 O506 123.2(4) .
O606 N606 C606 118.7(4) .
O506 N606 C606 118.1(3) .
C107 Br07 O108 168.17(14) 1_565
C207 C107 C607 116.9(3) .
C207 C107 Br07 121.8(3) .
C607 C107 Br07 121.3(3) .
C107 C207 C307 122.6(3) .
C107 C207 N207 119.9(3) .
C307 C207 N207 117.4(3) .
O107 N207 O207 124.8(3) .
O107 N207 C207 118.6(4) .
O207 N207 C207 116.5(3) .
C407 C307 C207 117.5(3) .
C407 C307 H307 121.3 .
C207 C307 H307 121.3 .
C507 C407 C307 122.4(3) .
C507 C407 N407 118.9(3) .
C307 C407 N407 118.7(3) .
O307 N407 O407 125.0(3) .
O307 N407 C407 117.1(3) .
O407 N407 C407 117.9(3) .
C607 C507 C407 118.0(3) .
C607 C507 H507 121.0 .
C407 C507 H507 121.0 .
C507 C607 C107 122.5(3) .
C507 C607 N607 117.6(3) .
C107 C607 N607 119.9(3) .
O607 N607 O507 122.2(4) .
O607 N607 C607 119.0(4) .
O507 N607 C607 118.8(4) .
C108 Br08 O109 160.57(13) 1_655
C208 C108 C608 116.8(3) .
C208 C108 Br08 122.0(2) .
C608 C108 Br08 121.2(2) .
C308 C208 C108 123.4(3) .
C308 C208 N208 117.2(3) .
C108 C208 N208 119.4(3) .
O108 N208 O208 121.9(4) .
O108 N208 C208 118.8(3) .
O208 N208 C208 119.3(3) .
C208 C308 C408 116.9(3) .
C208 C308 H308 121.6 .
C408 C308 H308 121.6 .
C308 C408 C508 122.5(3) .
C308 C408 N408 119.4(3) .
C508 C408 N408 118.1(3) .
O408 N408 O308 124.5(3) .
O408 N408 C408 118.3(3) .
O308 N408 C408 117.1(3) .
C608 C508 C408 118.1(3) .
C608 C508 H508 120.9 .
C408 C508 H508 120.9 .
C508 C608 C108 122.2(3) .
C508 C608 N608 118.2(3) .
C108 C608 N608 119.6(3) .
O608 N608 O508 123.8(4) .
O608 N608 C608 118.3(3) .
O508 N608 C608 118.0(4) .
C109 Br09 O107 160.23(13) 1_445
C209 C109 C609 116.9(3) .
C209 C109 Br09 122.3(3) .
C609 C109 Br09 120.7(3) .
C109 C209 C309 122.8(3) .
C109 C209 N209 120.4(3) .
C309 C209 N209 116.8(3) .
O109 N209 O209 124.7(4) .
O109 N209 C209 118.4(4) .
O209 N209 C209 116.8(4) .
C409 C309 C209 117.6(3) .
C409 C309 H309 121.2 .
C209 C309 H309 121.2 .
C309 C409 C509 122.5(3) .
C309 C409 N409 119.1(3) .
C509 C409 N409 118.4(3) .
O409 N409 O309 124.3(3) .
O409 N409 C409 117.9(4) .
O309 N409 C409 117.7(3) .
C609 C509 C409 117.3(3) .
C609 C509 H509 121.3 .
C409 C509 H509 121.3 .
C509 C609 C109 122.8(3) .
C509 C609 N609 116.7(3) .
C109 C609 N609 120.5(3) .
O6'B N609 O609 44.6(14) .
O6'B N609 O5'B 123.7(4) .
O609 N609 O5'B 106.9(11) .
O6'B N609 O509 106.3(12) .
O609 N609 O509 123.7(4) .
O5'B N609 O509 41.6(14) .
O6'B N609 C609 118.5(4) .
O609 N609 C609 118.5(4) .
O5'B N609 C609 117.7(4) .
O509 N609 C609 117.7(3) .
C110 Br10 O111 174.84(12) 1_545
C210 C110 C610 116.1(3) .
C210 C110 Br10 121.9(3) .
C610 C110 Br10 122.0(3) .
C310 C210 C110 123.0(3) .
C310 C210 N210 117.1(3) .
C110 C210 N210 119.9(3) .
O110 N210 O210 125.1(3) .
O110 N210 C210 118.3(3) .
O210 N210 C210 116.5(3) .
C210 C310 C410 117.7(3) .
C210 C310 H310 121.1 .
C410 C310 H310 121.1 .
C510 C410 C310 122.4(3) .
C510 C410 N410 119.1(3) .
C310 C410 N410 118.5(3) .
O410 N410 O310 125.2(4) .
O410 N410 C410 118.0(4) .
O310 N410 C410 116.8(3) .
C410 C510 C610 117.7(3) .
C410 C510 H510 121.2 .
C610 C510 H510 121.2 .
C510 C610 C110 123.0(3) .
C510 C610 N610 117.1(3) .
C110 C610 N610 119.8(3) .
O510 N610 O610 120.6(4) .
O510 N610 C610 120.9(4) .
O610 N610 C610 118.5(4) .
C111 Br11 O112 163.90(13) 1_455
C211 C111 C611 116.7(3) .
C211 C111 Br11 122.2(2) .
C611 C111 Br11 121.1(3) .
C311 C211 C111 122.6(3) .
C311 C211 N211 117.4(3) .
C111 C211 N211 120.0(3) .
O111 N211 O211 124.5(4) .
O111 N211 C211 118.2(3) .
O211 N211 C211 117.3(4) .
C211 C311 C411 117.9(3) .
C211 C311 H311 121.1 .
C411 C311 H311 121.1 .
C511 C411 C311 122.0(3) .
C511 C411 N411 118.7(3) .
C311 C411 N411 119.3(3) .
O411 N411 O311 124.5(4) .
O411 N411 C411 117.9(3) .
O311 N411 C411 117.5(3) .
C611 C511 C411 118.0(3) .
C611 C511 H511 121.0 .
C411 C511 H511 121.0 .
C511 C611 C111 122.8(3) .
C511 C611 N611 117.7(3) .
C111 C611 N611 119.5(3) .
O511 N611 O611 123.6(4) .
O511 N611 C611 118.7(3) .
O611 N611 C611 117.6(4) .
C112 Br12 O110 173.49(13) 1_665
C212 C112 C612 116.7(3) .
C212 C112 Br12 121.5(3) .
C612 C112 Br12 121.8(3) .
C312 C212 C112 122.8(3) .
C312 C212 N212 117.5(3) .
C112 C212 N212 119.8(3) .
O212 N212 O112 124.9(4) .
O212 N212 C212 117.2(4) .
O112 N212 C212 117.9(4) .
C412 C312 C212 117.7(3) .
C412 C312 H312 121.1 .
C212 C312 H312 121.1 .
C312 C412 C512 123.1(3) .
C312 C412 N412 118.7(3) .
C512 C412 N412 118.3(3) .
O412 N412 O312 124.9(4) .
O412 N412 C412 118.4(4) .
O312 N412 C412 116.7(4) .
C412 C512 C612 116.9(3) .
C412 C512 H512 121.6 .
C612 C512 H512 121.6 .
C512 C612 C112 122.9(3) .
C512 C612 N612 117.2(3) .
C112 C612 N612 119.9(3) .
O512 N612 O612 121.9(4) .
O512 N612 C612 119.1(3) .
O612 N612 C612 119.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br01 C101 1.869(3) .
Br01 O102 3.069(3) 1_565
C101 C601 1.387(5) .
C101 C201 1.387(5) .
C201 C301 1.376(5) .
C201 N201 1.482(5) .
N201 O201 1.178(6) .
N201 O101 1.194(5) .
C301 C401 1.364(5) .
C301 H301 0.9300 .
C401 C501 1.376(5) .
C401 N401 1.474(5) .
N401 O301 1.209(5) .
N401 O401 1.212(5) .
C501 C601 1.372(5) .
C501 H501 0.9300 .
C601 N601 1.472(4) .
N601 O601 1.176(4) .
N601 O501 1.181(4) .
Br02 C102 1.872(3) .
Br02 O103 3.066(3) 1_655
C102 C202 1.390(5) .
C102 C602 1.392(5) .
C202 C302 1.372(5) .
C202 N202 1.474(4) .
N202 O202 1.204(4) .
N202 O102 1.204(4) .
C302 C402 1.371(5) .
C302 H302 0.9300 .
C402 C502 1.376(5) .
C402 N402 1.465(4) .
N402 O402 1.215(5) .
N402 O302 1.224(5) .
C502 C602 1.368(5) .
C502 H502 0.9300 .
C602 N602 1.472(5) .
N602 O502 1.121(5) .
N602 O602 1.137(6) .
Br03 C103 1.873(3) .
Br03 O101 3.210(3) 1_445
C103 C203 1.385(5) .
C103 C603 1.386(5) .
C203 C303 1.367(5) .
C203 N203 1.474(4) .
N203 O103 1.188(4) .
N203 O203 1.193(5) .
C303 C403 1.375(5) .
C303 H303 0.9300 .
C403 C503 1.376(5) .
C403 N403 1.470(4) .
N403 O403 1.203(5) .
N403 O303 1.217(5) .
C503 C603 1.374(5) .
C503 H503 0.9300 .
C603 N603 1.476(4) .
N603 O503 1.182(4) .
N603 O603 1.187(5) .
Br04 C104 1.870(3) .
Br04 O105 3.135(4) 1_545
C104 C204 1.377(5) .
C104 C604 1.398(5) .
C204 C304 1.368(5) .
C204 N204 1.488(4) .
N204 O104 1.185(5) .
N204 O204 1.192(5) .
C304 C404 1.379(5) .
C304 H304 0.9300 .
C404 C504 1.378(5) .
C404 N404 1.462(4) .
N404 O304 1.192(5) .
N404 O404 1.210(5) .
C504 C604 1.363(5) .
C504 H504 0.9300 .
C604 N604 1.473(4) .
N604 O5'A 1.207(5) .
N604 O504 1.207(4) .
N604 O604 1.208(5) .
N604 O6'A 1.208(5) .
Br05 C105 1.870(3) .
Br05 O106 3.090(4) 1_455
C105 C605 1.383(5) .
C105 C205 1.387(5) .
C205 C305 1.374(5) .
C205 N205 1.481(4) .
N205 O105 1.192(5) .
N205 O205 1.196(5) .
C305 C405 1.374(5) .
C305 H305 0.9300 .
C405 C505 1.380(5) .
C405 N405 1.460(4) .
N405 O405 1.215(4) .
N405 O305 1.220(4) .
C505 C605 1.374(5) .
C505 H505 0.9300 .
C605 N605 1.478(4) .
N605 O505 1.156(6) .
N605 O605 1.166(6) .
Br06 C106 1.874(3) .
Br06 O104 3.108(3) 1_665
C106 C206 1.379(5) .
C106 C606 1.386(5) .
C206 C306 1.376(5) .
C206 N206 1.471(4) .
N206 O106 1.166(5) .
N206 O206 1.168(5) .
C306 C406 1.374(5) .
C306 H306 0.9300 .
C406 C506 1.379(5) .
C406 N406 1.477(4) .
N406 O306 1.212(5) .
N406 O406 1.217(4) .
C506 C606 1.377(5) .
C506 H506 0.9300 .
C606 N606 1.465(4) .
N606 O606 1.178(5) .
N606 O506 1.185(5) .
Br07 C107 1.875(3) .
Br07 O108 3.118(3) 1_565
C107 C207 1.378(5) .
C107 C607 1.387(5) .
C207 C307 1.379(5) .
C207 N207 1.476(4) .
N207 O107 1.185(5) .
N207 O207 1.205(5) .
C307 C407 1.375(4) .
C307 H307 0.9300 .
C407 C507 1.372(5) .
C407 N407 1.466(4) .
N407 O307 1.217(4) .
N407 O407 1.218(4) .
C507 C607 1.366(5) .
C507 H507 0.9300 .
C607 N607 1.472(4) .
N607 O607 1.155(5) .
N607 O507 1.159(5) .
Br08 C108 1.873(3) .
Br08 O109 3.086(4) 1_655
C108 C208 1.378(5) .
C108 C608 1.393(5) .
C208 C308 1.376(5) .
C208 N208 1.475(4) .
N208 O108 1.155(5) .
N208 O208 1.157(4) .
C308 C408 1.379(5) .
C308 H308 0.9300 .
C408 C508 1.383(5) .
C408 N408 1.469(4) .
N408 O408 1.207(4) .
N408 O308 1.208(4) .
C508 C608 1.365(5) .
C508 H508 0.9300 .
C608 N608 1.471(4) .
N608 O608 1.165(5) .
N608 O508 1.179(5) .
Br09 C109 1.873(3) .
Br09 O107 3.125(3) 1_445
C109 C209 1.374(5) .
C109 C609 1.382(5) .
C209 C309 1.375(5) .
C209 N209 1.482(5) .
N209 O109 1.188(5) .
N209 O209 1.198(5) .
C309 C409 1.370(5) .
C309 H309 0.9300 .
C409 C509 1.379(5) .
C409 N409 1.475(4) .
N409 O409 1.200(5) .
N409 O309 1.204(5) .
C509 C609 1.375(5) .
C509 H509 0.9300 .
C609 N609 1.469(4) .
N609 O6'B 1.198(5) .
N609 O609 1.198(5) .
N609 O5'B 1.205(5) .
N609 O509 1.205(5) .
Br10 C110 1.875(3) .
Br10 O111 3.081(3) 1_545
C110 C210 1.387(5) .
C110 C610 1.389(5) .
C210 C310 1.367(5) .
C210 N210 1.480(4) .
N210 O110 1.199(4) .
N210 O210 1.213(4) .
C310 C410 1.382(5) .
C310 H310 0.9300 .
C410 C510 1.366(5) .
C410 N410 1.473(4) .
N410 O410 1.204(5) .
N410 O310 1.227(4) .
C510 C610 1.375(5) .
C510 H510 0.9300 .
C610 N610 1.478(5) .
N610 O510 1.126(5) .
N610 O610 1.132(6) .
Br11 C111 1.873(3) .
Br11 O112 3.200(3) 1_455
C111 C211 1.383(5) .
C111 C611 1.389(5) .
C211 C311 1.370(5) .
C211 N211 1.477(4) .
N211 O111 1.191(5) .
N211 O211 1.195(5) .
C311 C411 1.380(5) .
C311 H311 0.9300 .
C411 C511 1.376(5) .
C411 N411 1.474(4) .
N411 O411 1.205(5) .
N411 O311 1.208(5) .
C511 C611 1.363(5) .
C511 H511 0.9300 .
C611 N611 1.470(4) .
N611 O511 1.180(5) .
N611 O611 1.190(5) .
Br12 C112 1.874(3) .
Br12 O110 3.049(3) 1_665
C112 C212 1.379(5) .
C112 C612 1.388(5) .
C212 C312 1.377(5) .
C212 N212 1.477(5) .
N212 O212 1.180(6) .
N212 O112 1.192(5) .
C312 C412 1.367(5) .
C312 H312 0.9300 .
C412 C512 1.377(5) .
C412 N412 1.467(5) .
N412 O412 1.210(5) .
N412 O312 1.216(5) .
C512 C612 1.383(5) .
C512 H512 0.9300 .
C612 N612 1.467(4) .
N612 O512 1.179(4) .
N612 O612 1.183(4) .
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 3.335(4) 170.6 .
C302 H302 O303 0.93 2.46 3.340(4) 158.8 .
C303 H303 O301 0.93 2.39 3.309(4) 171.0 .
C304 H304 O305 0.93 2.40 3.329(4) 175.4 .
C305 H305 O306 0.93 2.43 3.356(4) 177.6 .
C306 H306 O304 0.93 2.42 3.338(4) 168.7 .
C307 H307 O308 0.93 2.40 3.331(4) 176.0 .
C308 H308 O309 0.93 2.41 3.334(4) 170.0 .
C309 H309 O307 0.93 2.43 3.358(4) 174.7 .
C310 H310 O311 0.93 2.45 3.336(4) 158.9 .
C311 H311 O312 0.93 2.38 3.300(4) 172.2 .
C312 H312 O310 0.93 2.43 3.353(4) 171.0 .
C504 H504 O605 0.93 2.48 3.350(5) 156.1 1_655
C505 H505 O606 0.93 2.44 3.333(5) 161.5 1_445
C506 H506 O604 0.93 2.51 3.392(5) 158.3 1_565
C507 H507 O608 0.93 2.45 3.346(5) 161.0 1_455
C509 H509 O607 0.93 2.42 3.314(5) 160.3 1_545
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 C601 -124.6(11) 1_565
O102 Br01 C101 C201 56.4(13) 1_565
C601 C101 C201 C301 -0.1(6) .
Br01 C101 C201 C301 179.0(3) .
C601 C101 C201 N201 179.6(4) .
Br01 C101 C201 N201 -1.3(5) .
C301 C201 N201 O201 -84.9(6) .
C101 C201 N201 O201 95.4(6) .
C301 C201 N201 O101 91.0(5) .
C101 C201 N201 O101 -88.7(5) .
C101 C201 C301 C401 -0.7(6) .
N201 C201 C301 C401 179.6(4) .
C201 C301 C401 C501 1.0(6) .
C201 C301 C401 N401 -177.3(4) .
C301 C401 N401 O301 -21.5(6) .
C501 C401 N401 O301 160.1(4) .
C301 C401 N401 O401 159.5(5) .
C501 C401 N401 O401 -18.9(6) .
C301 C401 C501 C601 -0.4(6) .
N401 C401 C501 C601 177.9(4) .
C401 C501 C601 C101 -0.5(6) .
C401 C501 C601 N601 -178.2(3) .
C201 C101 C601 C501 0.7(5) .
Br01 C101 C601 C501 -178.4(3) .
C201 C101 C601 N601 178.3(3) .
Br01 C101 C601 N601 -0.8(5) .
C501 C601 N601 O601 92.7(5) .
C101 C601 N601 O601 -85.0(5) .
C501 C601 N601 O501 -84.8(5) .
C101 C601 N601 O501 97.4(5) .
O103 Br02 C102 C202 -62(2) 1_655
O103 Br02 C102 C602 116.6(18) 1_655
C602 C102 C202 C302 1.0(5) .
Br02 C102 C202 C302 179.5(3) .
C602 C102 C202 N202 -178.8(3) .
Br02 C102 C202 N202 -0.3(4) .
C302 C202 N202 O202 -61.2(4) .
C102 C202 N202 O202 118.6(4) .
C302 C202 N202 O102 117.0(4) .
C102 C202 N202 O102 -63.2(4) .
C102 C202 C302 C402 0.8(5) .
N202 C202 C302 C402 -179.4(3) .
C202 C302 C402 C502 -1.1(5) .
C202 C302 C402 N402 178.1(3) .
C302 C402 N402 O402 -162.4(4) .
C502 C402 N402 O402 16.8(6) .
C302 C402 N402 O302 18.5(5) .
C502 C402 N402 O302 -162.3(4) .
C302 C402 C502 C602 -0.5(6) .
N402 C402 C502 C602 -179.6(3) .
C402 C502 C602 C102 2.4(6) .
C402 C502 C602 N602 -179.9(4) .
C202 C102 C602 C502 -2.6(5) .
Br02 C102 C602 C502 178.8(3) .
C202 C102 C602 N602 179.7(3) .
Br02 C102 C602 N602 1.2(5) .
C502 C602 N602 O502 83.4(7) .
C102 C602 N602 O502 -98.9(7) .
C502 C602 N602 O602 -91.4(7) .
C102 C602 N602 O602 86.4(7) .
O101 Br03 C103 C203 89.3(5) 1_445
O101 Br03 C103 C603 -90.2(5) 1_445
C603 C103 C203 C303 0.2(5) .
Br03 C103 C203 C303 -179.3(3) .
C603 C103 C203 N203 -179.4(3) .
Br03 C103 C203 N203 1.1(5) .
C303 C203 N203 O103 -111.2(4) .
C103 C203 N203 O103 68.4(5) .
C303 C203 N203 O203 65.4(5) .
C103 C203 N203 O203 -115.0(5) .
C103 C203 C303 C403 0.6(5) .
N203 C203 C303 C403 -179.8(3) .
C203 C303 C403 C503 -0.4(5) .
C203 C303 C403 N403 178.7(3) .
C303 C403 N403 O403 -174.0(4) .
C503 C403 N403 O403 5.1(6) .
C303 C403 N403 O303 4.2(6) .
C503 C403 N403 O303 -176.7(4) .
C303 C403 C503 C603 -0.7(5) .
N403 C403 C503 C603 -179.7(3) .
C403 C503 C603 C103 1.5(5) .
C403 C503 C603 N603 -179.0(3) .
C203 C103 C603 C503 -1.3(5) .
Br03 C103 C603 C503 178.2(3) .
C203 C103 C603 N603 179.3(3) .
Br03 C103 C603 N603 -1.2(4) .
C503 C603 N603 O503 -88.1(5) .
C103 C603 N603 O503 91.4(5) .
C503 C603 N603 O603 90.6(5) .
C103 C603 N603 O603 -89.9(5) .
O105 Br04 C104 C204 -78.9(5) 1_545
O105 Br04 C104 C604 103.2(5) 1_545
C604 C104 C204 C304 -1.5(5) .
Br04 C104 C204 C304 -179.6(3) .
C604 C104 C204 N204 178.6(3) .
Br04 C104 C204 N204 0.6(5) .
C304 C204 N204 O104 -109.5(5) .
C104 C204 N204 O104 70.4(5) .
C304 C204 N204 O204 68.0(5) .
C104 C204 N204 O204 -112.1(5) .
C104 C204 C304 C404 0.3(6) .
N204 C204 C304 C404 -179.8(3) .
C204 C304 C404 C504 1.1(6) .
C204 C304 C404 N404 -178.7(3) .
C504 C404 N404 O304 173.7(4) .
C304 C404 N404 O304 -6.5(6) .
C504 C404 N404 O404 -8.3(7) .
C304 C404 N404 O404 171.6(5) .
C304 C404 C504 C604 -1.1(6) .
N404 C404 C504 C604 178.7(3) .
C404 C504 C604 C104 -0.3(6) .
C404 C504 C604 N604 -179.7(3) .
C204 C104 C604 C504 1.5(5) .
Br04 C104 C604 C504 179.6(3) .
C204 C104 C604 N604 -179.0(3) .
Br04 C104 C604 N604 -1.0(5) .
C504 C604 N604 O5'A -109.6(18) .
C104 C604 N604 O5'A 71.0(19) .
C504 C604 N604 O504 -62.4(5) .
C104 C604 N604 O504 118.1(5) .
C504 C604 N604 O604 118.6(5) .
C104 C604 N604 O604 -60.9(6) .
C504 C604 N604 O6'A 69(2) .
C104 C604 N604 O6'A -111(2) .
O106 Br05 C105 C605 -71.7(9) 1_455
O106 Br05 C105 C205 105.7(8) 1_455
C605 C105 C205 C305 -1.4(5) .
Br05 C105 C205 C305 -178.9(3) .
C605 C105 C205 N205 177.3(3) .
Br05 C105 C205 N205 -0.2(5) .
C305 C205 N205 O105 -116.4(4) .
C105 C205 N205 O105 64.8(5) .
C305 C205 N205 O205 64.2(5) .
C105 C205 N205 O205 -114.6(4) .
C105 C205 C305 C405 -1.8(5) .
N205 C205 C305 C405 179.4(3) .
C205 C305 C405 C505 2.4(5) .
C205 C305 C405 N405 -177.9(3) .
C305 C405 N405 O405 159.5(3) .
C505 C405 N405 O405 -20.8(5) .
C305 C405 N405 O305 -22.0(5) .
C505 C405 N405 O305 157.6(4) .
C305 C405 C505 C605 0.3(5) .
N405 C405 C505 C605 -179.4(3) .
C405 C505 C605 C105 -3.8(5) .
C405 C505 C605 N605 177.0(3) .
C205 C105 C605 C505 4.3(6) .
Br05 C105 C605 C505 -178.1(3) .
C205 C105 C605 N605 -176.5(3) .
Br05 C105 C605 N605 1.0(5) .
C505 C605 N605 O505 -87.6(6) .
C105 C605 N605 O505 93.3(6) .
C505 C605 N605 O605 92.0(6) .
C105 C605 N605 O605 -87.2(6) .
O104 Br06 C106 C206 -81.4(5) 1_665
O104 Br06 C106 C606 99.8(4) 1_665
C606 C106 C206 C306 -1.0(5) .
Br06 C106 C206 C306 -179.9(3) .
C606 C106 C206 N206 179.1(3) .
Br06 C106 C206 N206 0.2(4) .
C306 C206 N206 O106 90.7(5) .
C106 C206 N206 O106 -89.4(5) .
C306 C206 N206 O206 -86.8(5) .
C106 C206 N206 O206 93.1(5) .
C106 C206 C306 C406 0.1(5) .
N206 C206 C306 C406 180.0(3) .
C206 C306 C406 C506 0.5(5) .
C206 C306 C406 N406 -178.0(3) .
C306 C406 N406 O306 -11.0(6) .
C506 C406 N406 O306 170.4(4) .
C306 C406 N406 O406 167.1(4) .
C506 C406 N406 O406 -11.4(5) .
C306 C406 C506 C606 -0.1(5) .
N406 C406 C506 C606 178.4(3) .
C406 C506 C606 C106 -0.8(5) .
C406 C506 C606 N606 179.3(3) .
C206 C106 C606 C506 1.4(5) .
Br06 C106 C606 C506 -179.7(3) .
C206 C106 C606 N606 -178.7(3) .
Br06 C106 C606 N606 0.2(4) .
C506 C606 N606 O606 103.5(5) .
C106 C606 N606 O606 -76.4(6) .
C506 C606 N606 O506 -78.3(5) .
C106 C606 N606 O506 101.8(5) .
O108 Br07 C107 C207 -120.7(7) 1_565
O108 Br07 C107 C607 58.3(9) 1_565
C607 C107 C207 C307 0.3(5) .
Br07 C107 C207 C307 179.3(3) .
C607 C107 C207 N207 -178.8(3) .
Br07 C107 C207 N207 0.3(5) .
C107 C207 N207 O107 -73.5(5) .
C307 C207 N207 O107 107.4(5) .
C107 C207 N207 O207 108.3(4) .
C307 C207 N207 O207 -70.9(5) .
C107 C207 C307 C407 1.5(5) .
N207 C207 C307 C407 -179.4(3) .
C207 C307 C407 C507 -1.7(5) .
C207 C307 C407 N407 179.0(3) .
C507 C407 N407 O307 -158.0(4) .
C307 C407 N407 O307 21.3(5) .
C507 C407 N407 O407 21.1(5) .
C307 C407 N407 O407 -159.6(3) .
C307 C407 C507 C607 0.1(5) .
N407 C407 C507 C607 179.4(3) .
C407 C507 C607 C107 1.8(5) .
C407 C507 C607 N607 -178.4(3) .
C207 C107 C607 C507 -2.0(5) .
Br07 C107 C607 C507 179.0(3) .
C207 C107 C607 N607 178.2(3) .
Br07 C107 C607 N607 -0.9(5) .
C507 C607 N607 O607 -97.6(6) .
C107 C607 N607 O607 82.2(6) .
C507 C607 N607 O507 82.9(6) .
C107 C607 N607 O507 -97.3(6) .
O109 Br08 C108 C208 68.8(6) 1_655
O109 Br08 C108 C608 -112.1(4) 1_655
C608 C108 C208 C308 0.7(5) .
Br08 C108 C208 C308 179.9(3) .
C608 C108 C208 N208 -178.8(3) .
Br08 C108 C208 N208 0.4(5) .
C308 C208 N208 O108 -91.4(5) .
C108 C208 N208 O108 88.1(6) .
C308 C208 N208 O208 87.8(5) .
C108 C208 N208 O208 -92.7(5) .
C108 C208 C308 C408 0.7(5) .
N208 C208 C308 C408 -179.8(3) .
C208 C308 C408 C508 -1.7(5) .
C208 C308 C408 N408 177.8(3) .
C308 C408 N408 O408 -167.7(4) .
C508 C408 N408 O408 11.9(5) .
C308 C408 N408 O308 10.9(6) .
C508 C408 N408 O308 -169.5(4) .
C308 C408 C508 C608 1.2(5) .
N408 C408 C508 C608 -178.3(3) .
C408 C508 C608 C108 0.3(5) .
C408 C508 C608 N608 -179.6(3) .
C208 C108 C608 C508 -1.2(5) .
Br08 C108 C608 C508 179.6(3) .
C208 C108 C608 N608 178.7(3) .
Br08 C108 C608 N608 -0.5(5) .
C508 C608 N608 O608 -102.2(5) .
C108 C608 N608 O608 77.9(6) .
C508 C608 N608 O508 77.2(5) .
C108 C608 N608 O508 -102.7(5) .
O107 Br09 C109 C209 84.3(5) 1_445
O107 Br09 C109 C609 -99.0(5) 1_445
C609 C109 C209 C309 2.7(6) .
Br09 C109 C209 C309 179.5(3) .
C609 C109 C209 N209 -178.3(3) .
Br09 C109 C209 N209 -1.5(5) .
C109 C209 N209 O109 -61.9(6) .
C309 C209 N209 O109 117.2(5) .
C109 C209 N209 O209 119.5(5) .
C309 C209 N209 O209 -61.4(5) .
C109 C209 C309 C409 -0.6(6) .
N209 C209 C309 C409 -179.7(4) .
C209 C309 C409 C509 -1.6(6) .
C209 C309 C409 N409 179.0(4) .
C309 C409 N409 O409 -171.9(5) .
C509 C409 N409 O409 8.8(7) .
C309 C409 N409 O309 6.2(6) .
C509 C409 N409 O309 -173.1(4) .
C309 C409 C509 C609 1.6(6) .
N409 C409 C509 C609 -179.1(4) .
C409 C509 C609 C109 0.7(6) .
C409 C509 C609 N609 -178.6(3) .
C209 C109 C609 C509 -2.7(5) .
Br09 C109 C609 C509 -179.6(3) .
C209 C109 C609 N609 176.5(3) .
Br09 C109 C609 N609 -0.4(5) .
C509 C609 N609 O6'B -63.8(19) .
C109 C609 N609 O6'B 116.9(19) .
C509 C609 N609 O609 -115.0(6) .
C109 C609 N609 O609 65.8(7) .
C509 C609 N609 O5'B 113.8(18) .
C109 C609 N609 O5'B -65.4(19) .
C509 C609 N609 O509 66.5(6) .
C109 C609 N609 O509 -112.7(6) .
O111 Br10 C110 C210 72.0(16) 1_545
O111 Br10 C110 C610 -107.6(15) 1_545
C610 C110 C210 C310 -0.2(5) .
Br10 C110 C210 C310 -179.8(3) .
C610 C110 C210 N210 -179.8(3) .
Br10 C110 C210 N210 0.6(4) .
C310 C210 N210 O110 -116.1(4) .
C110 C210 N210 O110 63.4(4) .
C310 C210 N210 O210 61.1(4) .
C110 C210 N210 O210 -119.3(4) .
C110 C210 C310 C410 -1.0(5) .
N210 C210 C310 C410 178.6(3) .
C210 C310 C410 C510 1.4(5) .
C210 C310 C410 N410 -178.3(3) .
C510 C410 N410 O410 -16.6(5) .
C310 C410 N410 O410 163.1(4) .
C510 C410 N410 O310 162.1(4) .
C310 C410 N410 O310 -18.3(5) .
C310 C410 C510 C610 -0.6(5) .
N410 C410 C510 C610 179.1(3) .
C410 C510 C610 C110 -0.7(6) .
C410 C510 C610 N610 -179.9(3) .
C210 C110 C610 C510 1.1(5) .
Br10 C110 C610 C510 -179.3(3) .
C210 C110 C610 N610 -179.8(3) .
Br10 C110 C610 N610 -0.2(5) .
C510 C610 N610 O510 -82.8(7) .
C110 C610 N610 O510 98.0(6) .
C510 C610 N610 O610 93.7(7) .
C110 C610 N610 O610 -85.5(7) .
O112 Br11 C111 C211 -90.8(6) 1_455
O112 Br11 C111 C611 88.0(5) 1_455
C611 C111 C211 C311 0.2(5) .
Br11 C111 C211 C311 179.1(3) .
C611 C111 C211 N211 -179.7(3) .
Br11 C111 C211 N211 -0.8(5) .
C311 C211 N211 O111 111.1(4) .
C111 C211 N211 O111 -69.0(5) .
C311 C211 N211 O211 -66.7(5) .
C111 C211 N211 O211 113.3(5) .
C111 C211 C311 C411 -0.8(5) .
N211 C211 C311 C411 179.2(3) .
C211 C311 C411 C511 0.9(5) .
C211 C311 C411 N411 -178.8(3) .
C511 C411 N411 O411 -5.5(6) .
C311 C411 N411 O411 174.3(4) .
C511 C411 N411 O311 176.7(4) .
C311 C411 N411 O311 -3.6(6) .
C311 C411 C511 C611 -0.5(6) .
N411 C411 C511 C611 179.3(3) .
C411 C511 C611 C111 -0.1(5) .
C411 C511 C611 N611 179.1(3) .
C211 C111 C611 C511 0.2(5) .
Br11 C111 C611 C511 -178.7(3) .
C211 C111 C611 N611 -179.0(3) .
Br11 C111 C611 N611 2.1(5) .
C511 C611 N611 O511 86.4(5) .
C111 C611 N611 O511 -94.3(5) .
C511 C611 N611 O611 -90.8(5) .
C111 C611 N611 O611 88.5(5) .
O110 Br12 C112 C212 -55.0(12) 1_665
O110 Br12 C112 C612 126.3(10) 1_665
C612 C112 C212 C312 -0.2(6) .
Br12 C112 C212 C312 -179.1(3) .
C612 C112 C212 N212 -179.8(3) .
Br12 C112 C212 N212 1.3(5) .
C312 C212 N212 O212 86.8(6) .
C112 C212 N212 O212 -93.5(6) .
C312 C212 N212 O112 -90.8(5) .
C112 C212 N212 O112 88.9(5) .
C112 C212 C312 C412 0.8(6) .
N212 C212 C312 C412 -179.6(4) .
C212 C312 C412 C512 -0.9(6) .
C212 C312 C412 N412 176.9(4) .
C312 C412 N412 O412 -159.3(4) .
C512 C412 N412 O412 18.7(6) .
C312 C412 N412 O312 21.5(6) .
C512 C412 N412 O312 -160.5(4) .
C312 C412 C512 C612 0.5(6) .
N412 C412 C512 C612 -177.4(4) .
C412 C512 C612 C112 0.1(6) .
C412 C512 C612 N612 178.3(3) .
C212 C112 C612 C512 -0.3(5) .
Br12 C112 C612 C512 178.6(3) .
C212 C112 C612 N612 -178.3(3) .
Br12 C112 C612 N612 0.5(5) .
C512 C612 N612 O512 85.3(5) .
C112 C612 N612 O512 -96.6(5) .
C512 C612 N612 O612 -93.5(5) .
C112 C612 N612 O612 84.7(5) .
