#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503869.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_4503869
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           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   14.8610(7)
_cell_length_b                   14.8610(7)
_cell_length_c                   44.007(3)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.74
_cell_volume                     8416.8(8)
_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      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            57385
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.416
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectang. prism'
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         21013
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                14788
_reflns_number_total             21013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hapbr01m.cif
_cod_data_source_block           hapbr01m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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        8416.9(8)
_cod_original_sg_symbol_H-M      P3(1)
_cod_database_code               4503869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
Br01 Br 0.90383(5) 0.84000(5) 0.297450(17) 0.02029(18) Uani 1 1 d .
C101 C 0.7575(5) 0.7750(5) 0.29743(15) 0.0133(16) Uani 1 1 d .
C201 C 0.6960(5) 0.6688(5) 0.29990(15) 0.0114(15) Uani 1 1 d .
N201 N 0.7435(4) 0.6012(4) 0.30238(14) 0.0142(13) Uani 1 1 d .
O101 O 0.8004(4) 0.6050(4) 0.28139(12) 0.0255(13) Uani 1 1 d .
O201 O 0.7222(3) 0.5466(3) 0.32506(11) 0.0200(11) Uani 1 1 d .
C301 C 0.5899(5) 0.6179(5) 0.30023(15) 0.0138(16) Uani 1 1 d .
H301 H 0.5500 0.5444 0.3019 0.017 Uiso 1 1 calc R
C401 C 0.5427(5) 0.6785(5) 0.29803(15) 0.0122(15) Uani 1 1 d .
N401 N 0.4293(4) 0.6264(5) 0.29746(14) 0.0242(15) Uani 1 1 d .
O301 O 0.3811(3) 0.5355(3) 0.30658(12) 0.0274(13) Uani 1 1 d .
O401 O 0.3888(4) 0.6741(4) 0.28728(12) 0.0346(15) Uani 1 1 d .
C501 C 0.5993(5) 0.7846(5) 0.29670(16) 0.0151(16) Uani 1 1 d .
H501 H 0.5660 0.8250 0.2962 0.018 Uiso 1 1 calc R
C601 C 0.7056(5) 0.8310(5) 0.29606(15) 0.0129(16) Uani 1 1 d .
N601 N 0.7657(5) 0.9459(4) 0.29379(16) 0.0207(16) Uani 1 1 d .
O501 O 0.7492(4) 0.9964(3) 0.31203(12) 0.0335(14) Uani 1 1 d .
O601 O 0.8264(4) 0.9823(4) 0.27222(13) 0.0440(16) Uani 1 1 d .
Br02 Br 0.27736(6) -0.15612(5) 0.287496(18) 0.02017(18) Uani 1 1 d .
C102 C 0.3485(5) -0.0110(5) 0.28743(15) 0.0120(15) Uani 1 1 d .
C202 C 0.2988(5) 0.0470(5) 0.28438(16) 0.0118(15) Uani 1 1 d .
N202 N 0.1849(4) -0.0065(4) 0.28130(15) 0.0197(15) Uani 1 1 d .
O102 O 0.1331(3) -0.0604(4) 0.30294(12) 0.0263(13) Uani 1 1 d .
O202 O 0.1502(3) 0.0086(4) 0.25824(12) 0.0342(13) Uani 1 1 d .
C302 C 0.3531(5) 0.1547(5) 0.28410(17) 0.0157(17) Uani 1 1 d .
H302 H 0.3176 0.1928 0.2824 0.019 Uiso 1 1 calc R
C402 C 0.4591(5) 0.2050(5) 0.28631(19) 0.0143(18) Uani 1 1 d .
N402 N 0.5184(5) 0.3202(4) 0.28582(15) 0.0220(16) Uani 1 1 d .
O302 O 0.4678(4) 0.3639(4) 0.28547(14) 0.0370(16) Uani 1 1 d .
O402 O 0.6132(4) 0.3624(3) 0.28512(12) 0.0255(13) Uani 1 1 d .
C502 C 0.5132(5) 0.1528(5) 0.28921(16) 0.0147(17) Uani 1 1 d .
H502 H 0.5868 0.1888 0.2908 0.018 Uiso 1 1 calc R
C602 C 0.4561(5) 0.0458(5) 0.28967(16) 0.0134(16) Uani 1 1 d .
N602 N 0.5140(4) -0.0101(4) 0.29376(15) 0.0191(15) Uani 1 1 d .
O502 O 0.5489(4) -0.0285(4) 0.27089(12) 0.0312(13) Uani 1 1 d .
O602 O 0.5209(4) -0.0366(4) 0.31901(12) 0.0396(15) Uani 1 1 d .
Br03 Br -0.10222(6) 0.47083(5) 0.288170(18) 0.02182(18) Uani 1 1 d .
C103 C -0.0338(5) 0.3943(5) 0.28798(16) 0.0170(17) Uani 1 1 d .
C203 C 0.0751(5) 0.4454(5) 0.29034(16) 0.0162(17) Uani 1 1 d .
N203 N 0.1353(5) 0.5607(5) 0.29258(18) 0.0254(18) Uani 1 1 d .
O103 O 0.1606(3) 0.6081(3) 0.26829(13) 0.0302(13) Uani 1 1 d .
O203 O 0.1563(5) 0.5988(4) 0.31747(14) 0.0605(19) Uani 1 1 d .
C303 C 0.1301(5) 0.3937(5) 0.29103(16) 0.0171(16) Uani 1 1 d .
H303 H 0.2038 0.4302 0.2925 0.020 Uiso 1 1 calc R
C403 C 0.0741(5) 0.2867(5) 0.28945(16) 0.0155(17) Uani 1 1 d .
N403 N 0.1316(5) 0.2296(5) 0.29201(15) 0.0225(16) Uani 1 1 d .
O303 O 0.2232(4) 0.2763(4) 0.28512(12) 0.0286(14) Uani 1 1 d .
O403 O 0.0832(4) 0.1391(4) 0.30100(12) 0.0287(14) Uani 1 1 d .
C503 C -0.0313(5) 0.2312(5) 0.28668(16) 0.0128(16) Uani 1 1 d .
H503 H -0.0677 0.1576 0.2850 0.015 Uiso 1 1 calc R
C603 C -0.0828(5) 0.2873(5) 0.28646(16) 0.0146(16) Uani 1 1 d .
N603 N -0.1970(4) 0.2284(4) 0.28535(14) 0.0188(14) Uani 1 1 d .
O503 O -0.2379(3) 0.1808(4) 0.26241(12) 0.0431(15) Uani 1 1 d .
O603 O -0.2450(4) 0.2286(4) 0.30784(12) 0.0386(15) Uani 1 1 d .
Br04 Br 0.93159(5) 0.89088(5) 0.209491(19) 0.02159(18) Uani 1 1 d .
C104 C 0.8594(5) 0.7458(4) 0.21081(16) 0.0143(16) Uani 1 1 d .
C204 C 0.9077(5) 0.6867(5) 0.21436(16) 0.0128(16) Uani 1 1 d .
N204 N 1.0226(4) 0.7402(4) 0.21635(14) 0.0159(14) Uani 1 1 d .
O104 O 1.0723(3) 0.7927(4) 0.19419(12) 0.0271(13) Uani 1 1 d .
O204 O 1.0596(3) 0.7280(3) 0.23959(12) 0.0311(12) Uani 1 1 d .
C304 C 0.8548(5) 0.5804(5) 0.21648(16) 0.0136(16) Uani 1 1 d .
H304 H 0.8903 0.5426 0.2188 0.016 Uiso 1 1 calc R
C404 C 0.7484(5) 0.5308(5) 0.21506(18) 0.0142(18) Uani 1 1 d .
N404 N 0.6873(5) 0.4159(4) 0.21829(14) 0.0197(15) Uani 1 1 d .
O304 O 0.7371(4) 0.3698(4) 0.21931(13) 0.0338(14) Uani 1 1 d .
O404 O 0.5923(3) 0.3739(3) 0.21922(12) 0.0272(13) Uani 1 1 d .
C504 C 0.6938(5) 0.5836(5) 0.21227(16) 0.0145(17) Uani 1 1 d .
H504 H 0.6200 0.5479 0.2120 0.017 Uiso 1 1 calc R
C604 C 0.7513(5) 0.6891(5) 0.20999(16) 0.0142(16) Uani 1 1 d .
N604 N 0.6945(5) 0.7461(4) 0.20607(17) 0.0235(16) Uani 1 1 d .
O504 O 0.6516(4) 0.7571(4) 0.22857(12) 0.0298(13) Uani 1 1 d .
O604 O 0.6926(4) 0.7786(4) 0.18078(12) 0.0361(14) Uani 1 1 d .
Br05 Br 1.31292(6) 0.26711(5) 0.212682(17) 0.02097(18) Uani 1 1 d .
C105 C 1.2411(5) 0.3403(5) 0.21166(15) 0.0121(16) Uani 1 1 d .
C205 C 1.1345(5) 0.2906(5) 0.20892(17) 0.0143(17) Uani 1 1 d .
N205 N 1.0743(4) 0.1749(5) 0.20808(18) 0.0233(18) Uani 1 1 d .
O105 O 1.0467(4) 0.1269(3) 0.23143(12) 0.0309(13) Uani 1 1 d .
O205 O 1.0576(4) 0.1354(4) 0.18255(14) 0.0563(18) Uani 1 1 d .
C305 C 1.0773(5) 0.3392(5) 0.20809(16) 0.0157(17) Uani 1 1 d .
H305 H 1.0036 0.3014 0.2068 0.019 Uiso 1 1 calc R
C405 C 1.1329(5) 0.4471(5) 0.20930(16) 0.0184(17) Uani 1 1 d .
N405 N 1.0751(5) 0.5036(4) 0.20711(14) 0.0201(15) Uani 1 1 d .
O305 O 0.9818(4) 0.4551(4) 0.21356(13) 0.0345(16) Uani 1 1 d .
O405 O 1.1220(4) 0.5932(4) 0.19873(13) 0.0307(14) Uani 1 1 d .
C505 C 1.2393(5) 0.5024(5) 0.21245(16) 0.0164(17) Uani 1 1 d .
H505 H 1.2760 0.5761 0.2137 0.020 Uiso 1 1 calc R
C605 C 1.2896(5) 0.4473(5) 0.21368(16) 0.0131(16) Uani 1 1 d .
N605 N 1.4053(4) 0.5084(4) 0.21621(15) 0.0180(14) Uani 1 1 d .
O505 O 1.4418(4) 0.5432(5) 0.24045(12) 0.065(2) Uani 1 1 d .
O605 O 1.4541(4) 0.5208(5) 0.19359(12) 0.0452(17) Uani 1 1 d .
Br06 Br 0.30364(5) -0.10416(5) 0.201209(17) 0.02090(18) Uani 1 1 d .
C106 C 0.4485(5) -0.0404(5) 0.20229(16) 0.0135(16) Uani 1 1 d .
C206 C 0.5111(5) 0.0691(5) 0.20124(15) 0.0123(16) Uani 1 1 d .
N206 N 0.4634(4) 0.1352(4) 0.19913(14) 0.0165(14) Uani 1 1 d .
O106 O 0.4040(3) 0.1285(3) 0.21960(11) 0.0248(12) Uani 1 1 d .
O206 O 0.4882(3) 0.1946(3) 0.17747(11) 0.0217(11) Uani 1 1 d .
C306 C 0.6171(5) 0.1187(5) 0.20100(15) 0.0116(15) Uani 1 1 d .
H306 H 0.6575 0.1923 0.2000 0.014 Uiso 1 1 calc R
C406 C 0.6640(5) 0.0588(4) 0.20233(15) 0.0119(15) Uani 1 1 d .
N406 N 0.7787(4) 0.1102(5) 0.20354(14) 0.0183(14) Uani 1 1 d .
O306 O 0.8266(3) 0.2022(4) 0.19557(11) 0.0235(12) Uani 1 1 d .
O406 O 0.8183(3) 0.0605(4) 0.21232(12) 0.0275(14) Uani 1 1 d .
C506 C 0.6082(5) -0.0492(5) 0.20326(16) 0.0160(17) Uani 1 1 d .
H506 H 0.6418 -0.0893 0.2038 0.019 Uiso 1 1 calc R
C606 C 0.5018(5) -0.0947(5) 0.20332(15) 0.0110(16) Uani 1 1 d .
N606 N 0.4430(4) -0.2095(4) 0.20498(15) 0.0202(15) Uani 1 1 d .
O506 O 0.4605(4) -0.2581(3) 0.18667(12) 0.0358(14) Uani 1 1 d .
O606 O 0.3813(4) -0.2478(4) 0.22632(13) 0.0503(17) Uani 1 1 d .
Br07 Br 0.96917(5) 1.31390(5) 0.129855(18) 0.02090(19) Uani 1 1 d .
C107 C 0.8235(5) 1.2506(5) 0.12668(16) 0.0138(16) Uani 1 1 d .
C207 C 0.7617(5) 1.1430(5) 0.12424(17) 0.0129(17) Uani 1 1 d .
N207 N 0.8115(4) 1.0783(4) 0.12408(16) 0.0196(15) Uani 1 1 d .
O107 O 0.8596(4) 1.0793(4) 0.10140(13) 0.0323(13) Uani 1 1 d .
O207 O 0.7991(4) 1.0265(3) 0.14713(12) 0.0279(13) Uani 1 1 d .
C307 C 0.6545(5) 1.0935(5) 0.12298(16) 0.0109(16) Uani 1 1 d .
H307 H 0.6130 1.0200 0.1220 0.013 Uiso 1 1 calc R
C407 C 0.6115(5) 1.1562(5) 0.12323(16) 0.0116(16) Uani 1 1 d .
N407 N 0.4952(4) 1.1051(4) 0.12084(14) 0.0145(14) Uani 1 1 d .
O307 O 0.4452(3) 1.0129(4) 0.12793(12) 0.0236(13) Uani 1 1 d .
O407 O 0.4592(3) 1.1585(4) 0.11191(11) 0.0216(12) Uani 1 1 d .
C507 C 0.6673(5) 1.2617(5) 0.12602(15) 0.0139(16) Uani 1 1 d .
H507 H 0.6343 1.3023 0.1266 0.017 Uiso 1 1 calc R
C607 C 0.7739(5) 1.3069(5) 0.12799(17) 0.0141(17) Uani 1 1 d .
N607 N 0.8338(5) 1.4203(4) 0.13175(15) 0.0215(15) Uani 1 1 d .
O507 O 0.8293(5) 1.4551(4) 0.15554(14) 0.071(2) Uani 1 1 d .
O607 O 0.8824(5) 1.4706(4) 0.11066(13) 0.061(2) Uani 1 1 d .
Br08 Br 0.34459(5) 0.31947(5) 0.126761(18) 0.02212(19) Uani 1 1 d .
C108 C 0.4144(5) 0.4657(5) 0.12592(17) 0.0169(18) Uani 1 1 d .
C208 C 0.3612(5) 0.5186(5) 0.12317(17) 0.0121(16) Uani 1 1 d .
N208 N 0.2453(4) 0.4619(4) 0.12248(15) 0.0150(14) Uani 1 1 d .
O108 O 0.2000(4) 0.4178(4) 0.14517(13) 0.0453(16) Uani 1 1 d .
O208 O 0.2045(4) 0.4624(4) 0.09917(12) 0.0396(15) Uani 1 1 d .
C308 C 0.4085(5) 0.6262(5) 0.12192(16) 0.0134(17) Uani 1 1 d .
H308 H 0.3701 0.6615 0.1212 0.016 Uiso 1 1 calc R
C408 C 0.5181(5) 0.6789(5) 0.12182(18) 0.0159(18) Uani 1 1 d .
N408 N 0.5718(5) 0.7935(5) 0.11894(15) 0.0209(16) Uani 1 1 d .
O308 O 0.5225(4) 0.8378(3) 0.12186(13) 0.0302(15) Uani 1 1 d .
O408 O 0.6660(3) 0.8380(4) 0.11345(12) 0.0258(13) Uani 1 1 d .
C508 C 0.5736(5) 0.6297(5) 0.12426(17) 0.0131(17) Uani 1 1 d .
H508 H 0.6474 0.6684 0.1248 0.016 Uiso 1 1 calc R
C608 C 0.5221(5) 0.5234(5) 0.12600(17) 0.0132(17) Uani 1 1 d .
N608 N 0.5812(4) 0.4711(4) 0.12941(16) 0.0179(15) Uani 1 1 d .
O508 O 0.6191(4) 0.4567(5) 0.10640(13) 0.0486(17) Uani 1 1 d .
O608 O 0.5937(4) 0.4451(4) 0.15448(12) 0.0358(14) Uani 1 1 d .
Br09 Br -0.03995(6) 0.95489(6) 0.122191(18) 0.0227(2) Uani 1 1 d .
C109 C 0.0315(5) 0.8809(5) 0.12329(17) 0.0113(16) Uani 1 1 d .
C209 C 0.1373(5) 0.9278(5) 0.12586(19) 0.0143(18) Uani 1 1 d .
N209 N 0.2014(5) 1.0434(5) 0.12739(18) 0.0273(18) Uani 1 1 d .
O109 O 0.1941(4) 1.0926(4) 0.10617(13) 0.0384(15) Uani 1 1 d .
O209 O 0.2578(4) 1.0809(3) 0.14929(13) 0.0348(14) Uani 1 1 d .
C309 C 0.1923(5) 0.8761(5) 0.12743(16) 0.0131(17) Uani 1 1 d .
H309 H 0.2660 0.9118 0.1288 0.016 Uiso 1 1 calc R
C409 C 0.1327(5) 0.7674(5) 0.12683(16) 0.0154(18) Uani 1 1 d .
N409 N 0.1895(5) 0.7097(4) 0.12780(15) 0.0226(16) Uani 1 1 d .
O309 O 0.2823(4) 0.7559(4) 0.13261(13) 0.0314(15) Uani 1 1 d .
O409 O 0.1370(4) 0.6136(4) 0.12372(14) 0.0360(16) Uani 1 1 d .
C509 C 0.0270(5) 0.7147(5) 0.12505(16) 0.0130(17) Uani 1 1 d .
H509 H -0.0115 0.6410 0.1250 0.016 Uiso 1 1 calc R
C609 C -0.0218(5) 0.7721(5) 0.12338(17) 0.0170(18) Uani 1 1 d .
N609 N -0.1375(4) 0.7135(4) 0.12277(15) 0.0162(15) Uani 1 1 d .
O509 O -0.1814(3) 0.6510(4) 0.14319(12) 0.0264(12) Uani 1 1 d .
O609 O -0.1795(3) 0.7308(3) 0.10175(11) 0.0262(12) Uani 1 1 d .
Br10 Br 0.54476(6) 0.11784(5) 0.041531(18) 0.02117(19) Uani 1 1 d .
C110 C 0.4769(5) 0.1946(5) 0.04300(17) 0.0126(16) Uani 1 1 d U
C210 C 0.3675(5) 0.1458(5) 0.04387(16) 0.0127(15) Uani 1 1 d U
N210 N 0.3079(4) 0.0315(4) 0.04412(16) 0.0169(15) Uani 1 1 d U
O110 O 0.2896(4) -0.0124(4) 0.06881(13) 0.0482(17) Uani 1 1 d .
O210 O 0.2813(4) -0.0124(4) 0.02022(13) 0.0485(17) Uani 1 1 d .
C310 C 0.3153(5) 0.1995(5) 0.04516(16) 0.0121(16) Uani 1 1 d U
H310 H 0.2416 0.1641 0.0463 0.014 Uiso 1 1 calc R
C410 C 0.3720(5) 0.3057(5) 0.04482(17) 0.0140(17) Uani 1 1 d .
N410 N 0.3180(4) 0.3660(4) 0.04697(14) 0.0180(15) Uani 1 1 d .
O310 O 0.2241(4) 0.3192(4) 0.04348(14) 0.0355(16) Uani 1 1 d .
O410 O 0.3713(4) 0.4589(3) 0.05302(12) 0.0249(13) Uani 1 1 d .
C510 C 0.4803(5) 0.3599(5) 0.04338(16) 0.0128(17) Uani 1 1 d .
H510 H 0.5189 0.4337 0.0430 0.015 Uiso 1 1 calc R
C610 C 0.5289(5) 0.3014(5) 0.04251(16) 0.0138(17) Uani 1 1 d .
N610 N 0.6439(4) 0.3580(4) 0.04051(15) 0.0161(15) Uani 1 1 d .
O510 O 0.6837(3) 0.4066(4) 0.01756(12) 0.0316(13) Uani 1 1 d .
O610 O 0.6895(3) 0.3508(4) 0.06265(12) 0.0369(14) Uani 1 1 d .
Br11 Br -0.45954(5) -0.24034(5) 0.040063(18) 0.02099(18) Uani 1 1 d .
C111 C -0.3148(5) -0.1761(5) 0.04021(17) 0.0132(17) Uani 1 1 d .
C211 C -0.2529(5) -0.0670(5) 0.03865(17) 0.0121(17) Uani 1 1 d .
N211 N -0.3023(4) -0.0025(5) 0.03783(16) 0.0213(16) Uani 1 1 d .
O111 O -0.3531(4) -0.0048(4) 0.05978(13) 0.0333(15) Uani 1 1 d .
O211 O -0.2883(4) 0.0503(4) 0.01523(13) 0.0330(13) Uani 1 1 d .
C311 C -0.1455(5) -0.0159(5) 0.03779(16) 0.0137(17) Uani 1 1 d .
H311 H -0.1058 0.0578 0.0368 0.016 Uiso 1 1 calc R
C411 C -0.0986(5) -0.0743(5) 0.03837(17) 0.0129(17) Uani 1 1 d .
N411 N 0.0147(4) -0.0241(5) 0.03804(16) 0.0235(17) Uani 1 1 d .
O311 O 0.0627(4) 0.0700(4) 0.03354(14) 0.0369(17) Uani 1 1 d .
O411 O 0.0555(4) -0.0763(4) 0.04327(14) 0.0359(16) Uani 1 1 d .
C511 C -0.1555(5) -0.1835(6) 0.03831(17) 0.0203(19) Uani 1 1 d .
H511 H -0.1221 -0.2238 0.0375 0.024 Uiso 1 1 calc R
C611 C -0.2610(5) -0.2287(5) 0.03952(16) 0.0105(16) Uani 1 1 d .
N611 N -0.3200(5) -0.3439(4) 0.03995(15) 0.0180(15) Uani 1 1 d .
O511 O -0.2987(3) -0.3881(3) 0.02007(12) 0.0281(13) Uani 1 1 d .
O611 O -0.3837(4) -0.3876(3) 0.06021(12) 0.0298(13) Uani 1 1 d .
Br12 Br 0.16758(6) 0.75995(5) 0.03958(2) 0.0265(2) Uani 1 1 d .
C112 C 0.0953(5) 0.6155(5) 0.04196(17) 0.0143(17) Uani 1 1 d .
C212 C 0.1471(5) 0.5580(5) 0.0428(2) 0.0182(19) Uani 1 1 d .
N212 N 0.2622(5) 0.6117(4) 0.04190(17) 0.0225(17) Uani 1 1 d .
O112 O 0.3098(4) 0.6750(4) 0.06242(13) 0.0353(14) Uani 1 1 d .
O212 O 0.3022(3) 0.5906(4) 0.02132(13) 0.0298(13) Uani 1 1 d .
C312 C 0.0958(5) 0.4508(5) 0.04366(16) 0.0128(17) Uani 1 1 d .
H312 H 0.1326 0.4138 0.0429 0.015 Uiso 1 1 calc R
C412 C -0.0105(5) 0.4000(5) 0.04564(16) 0.0122(16) Uani 1 1 d .
N412 N -0.0672(4) 0.2862(4) 0.04750(14) 0.0169(14) Uani 1 1 d .
O312 O -0.0227(4) 0.2402(3) 0.03819(13) 0.0259(14) Uani 1 1 d .
O412 O -0.1569(3) 0.2432(3) 0.05768(10) 0.0198(11) Uani 1 1 d .
C512 C -0.0676(5) 0.4509(5) 0.04537(16) 0.0133(16) Uani 1 1 d .
H512 H -0.1411 0.4144 0.0473 0.016 Uiso 1 1 calc R
C612 C -0.0111(5) 0.5574(5) 0.04215(16) 0.0140(16) Uani 1 1 d .
N612 N -0.0699(4) 0.6131(4) 0.03908(16) 0.0206(16) Uani 1 1 d .
O512 O -0.1186(4) 0.6148(4) 0.06104(12) 0.0413(15) Uani 1 1 d .
O612 O -0.0688(4) 0.6502(4) 0.01429(13) 0.0511(17) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 175.3(2) 1_665
C201 C101 C601 116.1(6) .
C201 C101 Br01 121.4(5) .
C601 C101 Br01 122.4(5) .
C301 C201 C101 123.8(6) .
C301 C201 N201 115.4(5) .
C101 C201 N201 120.7(5) .
O201 N201 O101 125.8(5) .
O201 N201 C201 116.9(5) .
O101 N201 C201 117.2(5) .
C201 C301 C401 117.1(6) .
C201 C301 H301 121.5 .
C401 C301 H301 121.5 .
C501 C401 C301 122.0(6) .
C501 C401 N401 119.5(6) .
C301 C401 N401 118.5(6) .
O401 N401 O301 124.6(6) .
O401 N401 C401 118.1(6) .
O301 N401 C401 117.3(6) .
C401 C501 C601 118.0(6) .
C401 C501 H501 121.0 .
C601 C501 H501 121.0 .
C501 C601 C101 122.9(6) .
C501 C601 N601 117.3(6) .
C101 C601 N601 119.9(6) .
O501 N601 O601 124.9(6) .
O501 N601 C601 118.7(6) .
O601 N601 C601 116.3(6) .
C102 Br02 O103 164.3(2) 1_545
C602 C102 C202 115.8(5) .
C602 C102 Br02 121.1(5) .
C202 C102 Br02 123.0(5) .
C302 C202 C102 122.2(6) .
C302 C202 N202 118.1(6) .
C102 C202 N202 119.8(5) .
O202 N202 O102 125.7(6) .
O202 N202 C202 117.3(6) .
O102 N202 C202 117.0(6) .
C402 C302 C202 118.5(6) .
C402 C302 H302 120.8 .
C202 C302 H302 120.8 .
C302 C402 C502 122.5(6) .
C302 C402 N402 119.1(6) .
C502 C402 N402 118.4(6) .
O302 N402 O402 126.0(6) .
O302 N402 C402 116.6(6) .
O402 N402 C402 117.4(6) .
C402 C502 C602 117.1(6) .
C402 C502 H502 121.4 .
C602 C502 H502 121.4 .
C502 C602 C102 124.0(6) .
C502 C602 N602 117.1(6) .
C102 C602 N602 118.9(6) .
O602 N602 O502 125.0(6) .
O602 N602 C602 117.8(6) .
O502 N602 C602 117.2(6) .
C103 Br03 O101 173.2(2) 1_455
C603 C103 C203 115.3(6) .
C603 C103 Br03 124.6(5) .
C203 C103 Br03 120.1(5) .
C303 C203 C103 123.0(6) .
C303 C203 N203 117.3(6) .
C103 C203 N203 119.6(6) .
O203 N203 O103 126.1(6) .
O203 N203 C203 117.9(7) .
O103 N203 C203 115.9(7) .
C203 C303 C403 117.3(6) .
C203 C303 H303 121.4 .
C403 C303 H303 121.4 .
C503 C403 C303 123.5(6) .
C503 C403 N403 118.5(6) .
C303 C403 N403 117.9(6) .
O303 N403 O403 125.4(6) .
O303 N403 C403 117.1(6) .
O403 N403 C403 117.5(6) .
C403 C503 C603 116.7(6) .
C403 C503 H503 121.7 .
C603 C503 H503 121.7 .
C103 C603 C503 124.1(6) .
C103 C603 N603 118.4(6) .
C503 C603 N603 117.5(6) .
O503 N603 O603 123.7(6) .
O503 N603 C603 118.0(6) .
O603 N603 C603 118.3(6) .
C104 Br04 O105 160.6(2) 1_565
C604 C104 C204 115.1(5) .
C604 C104 Br04 121.4(5) .
C204 C104 Br04 123.5(5) .
C304 C204 C104 123.7(6) .
C304 C204 N204 117.2(6) .
C104 C204 N204 119.1(5) .
O204 N204 O104 125.8(6) .
O204 N204 C204 117.1(6) .
O104 N204 C204 117.2(6) .
C404 C304 C204 117.3(6) .
C404 C304 H304 121.3 .
C204 C304 H304 121.3 .
C304 C404 C504 122.9(6) .
C304 C404 N404 119.4(6) .
C504 C404 N404 117.6(6) .
O404 N404 O304 125.0(6) .
O404 N404 C404 118.3(5) .
O304 N404 C404 116.7(5) .
C604 C504 C404 116.7(6) .
C604 C504 H504 121.7 .
C404 C504 H504 121.7 .
C504 C604 C104 124.3(6) .
C504 C604 N604 117.4(6) .
C104 C604 N604 118.3(6) .
O604 N604 O504 124.4(6) .
O604 N604 C604 117.9(6) .
O504 N604 C604 117.7(7) .
C105 Br05 O106 172.1(2) 1_655
C205 C105 C605 114.9(6) .
C205 C105 Br05 121.9(5) .
C605 C105 Br05 123.2(5) .
C305 C205 C105 124.9(6) .
C305 C205 N205 115.9(6) .
C105 C205 N205 119.1(6) .
O105 N205 O205 124.7(6) .
O105 N205 C205 119.6(7) .
O205 N205 C205 115.7(7) .
C205 C305 C405 116.2(6) .
C205 C305 H305 121.9 .
C405 C305 H305 121.9 .
C505 C405 C305 122.4(6) .
C505 C405 N405 119.3(6) .
C305 C405 N405 118.3(6) .
O405 N405 O305 124.9(6) .
O405 N405 C405 117.8(6) .
O305 N405 C405 117.2(6) .
C605 C505 C405 117.3(6) .
C605 C505 H505 121.4 .
C405 C505 H505 121.4 .
C505 C605 C105 124.3(6) .
C505 C605 N605 116.7(6) .
C105 C605 N605 119.0(6) .
O605 N605 O505 124.8(6) .
O605 N605 C605 117.3(6) .
O505 N605 C605 117.8(6) .
C106 Br06 O104 175.5(2) 1_445
C606 C106 C206 115.6(6) .
C606 C106 Br06 123.6(5) .
C206 C106 Br06 120.7(5) .
C306 C206 C106 122.6(6) .
C306 C206 N206 116.7(6) .
C106 C206 N206 120.7(5) .
O206 N206 O106 125.0(6) .
O206 N206 C206 117.3(6) .
O106 N206 C206 117.7(6) .
C206 C306 C406 118.1(6) .
C206 C306 H306 121.0 .
C406 C306 H306 121.0 .
C306 C406 C506 123.0(6) .
C306 C406 N406 119.4(5) .
C506 C406 N406 117.5(5) .
O406 N406 O306 125.3(6) .
O406 N406 C406 118.8(6) .
O306 N406 C406 116.0(5) .
C606 C506 C406 116.2(6) .
C606 C506 H506 121.9 .
C406 C506 H506 121.9 .
C506 C606 C106 124.5(6) .
C506 C606 N606 115.9(6) .
C106 C606 N606 119.6(6) .
O506 N606 O606 124.8(6) .
O506 N606 C606 118.9(6) .
O606 N606 C606 116.3(6) .
C107 Br07 O108 171.4(2) 1_665
C607 C107 C207 117.3(6) .
C607 C107 Br07 121.9(5) .
C207 C107 Br07 120.8(5) .
C307 C207 C107 122.5(6) .
C307 C207 N207 118.2(6) .
C107 C207 N207 119.3(6) .
O107 N207 O207 125.8(6) .
O107 N207 C207 118.4(6) .
O207 N207 C207 115.8(6) .
C407 C307 C207 116.3(6) .
C407 C307 H307 121.8 .
C207 C307 H307 121.8 .
C507 C407 C307 124.1(6) .
C507 C407 N407 118.1(6) .
C307 C407 N407 117.8(6) .
O407 N407 O307 126.1(5) .
O407 N407 C407 117.4(5) .
O307 N407 C407 116.5(6) .
C407 C507 C607 117.1(6) .
C407 C507 H507 121.5 .
C607 C507 H507 121.5 .
C107 C607 C507 122.6(6) .
C107 C607 N607 120.4(6) .
C507 C607 N607 117.0(6) .
O507 N607 O607 124.6(6) .
O507 N607 C607 117.8(7) .
O607 N607 C607 117.6(7) .
C108 Br08 O109 158.3(3) 1_545
C208 C108 C608 117.6(6) .
C208 C108 Br08 121.4(5) .
C608 C108 Br08 120.8(5) .
C108 C208 C308 124.0(6) .
C108 C208 N208 120.8(6) .
C308 C208 N208 115.2(6) .
O208 N208 O108 124.8(6) .
O208 N208 C208 117.4(6) .
O108 N208 C208 117.8(6) .
C208 C308 C408 114.7(6) .
C208 C308 H308 122.6 .
C408 C308 H308 122.6 .
C508 C408 C308 123.1(6) .
C508 C408 N408 120.3(6) .
C308 C408 N408 116.6(6) .
O308 N408 O408 124.0(6) .
O308 N408 C408 119.4(6) .
O408 N408 C408 116.6(6) .
C408 C508 C608 119.1(7) .
C408 C508 H508 120.4 .
C608 C508 H508 120.4 .
C508 C608 C108 121.3(6) .
C508 C608 N608 119.2(6) .
C108 C608 N608 119.5(6) .
O608 N608 O508 122.5(6) .
O608 N608 C608 119.8(6) .
O508 N608 C608 117.6(6) .
C109 Br09 O107 163.7(2) 1_455
C209 C109 C609 115.5(6) .
C209 C109 Br09 123.2(5) .
C609 C109 Br09 121.3(5) .
C109 C209 C309 124.9(6) .
C109 C209 N209 119.9(6) .
C309 C209 N209 115.2(6) .
O209 N209 O109 125.4(6) .
O209 N209 C209 117.4(7) .
O109 N209 C209 117.2(7) .
C209 C309 C409 115.7(6) .
C209 C309 H309 122.2 .
C409 C309 H309 122.2 .
C509 C409 C309 123.1(6) .
C509 C409 N409 119.9(6) .
C309 C409 N409 117.0(6) .
O309 N409 O409 123.7(6) .
O309 N409 C409 119.7(6) .
O409 N409 C409 116.6(6) .
C409 C509 C609 117.6(6) .
C409 C509 H509 121.2 .
C609 C509 H509 121.2 .
C509 C609 C109 123.3(6) .
C509 C609 N609 116.9(6) .
C109 C609 N609 119.7(6) .
O609 N609 O509 125.8(6) .
O609 N609 C609 117.1(6) .
O509 N609 C609 117.0(6) .
C110 Br10 O111 162.5(3) 1_655
C610 C110 C210 115.6(6) .
C610 C110 Br10 122.8(5) .
C210 C110 Br10 121.5(5) .
C310 C210 C110 123.1(6) .
C310 C210 N210 119.0(6) .
C110 C210 N210 117.9(6) .
O210 N210 O110 124.4(6) .
O210 N210 C210 117.8(6) .
O110 N210 C210 117.8(6) .
C210 C310 C410 118.2(6) .
C210 C310 H310 120.9 .
C410 C310 H310 120.9 .
C310 C410 C510 122.2(6) .
C310 C410 N410 119.5(6) .
C510 C410 N410 118.3(6) .
O310 N410 O410 125.4(6) .
O310 N410 C410 117.5(6) .
O410 N410 C410 117.1(6) .
C610 C510 C410 117.0(6) .
C610 C510 H510 121.5 .
C410 C510 H510 121.5 .
C110 C610 C510 123.9(6) .
C110 C610 N610 118.7(6) .
C510 C610 N610 117.5(6) .
O510 N610 O610 126.2(6) .
O510 N610 C610 118.0(6) .
O610 N610 C610 115.8(6) .
C111 Br11 O112 161.0(2) 1_445
C611 C111 C211 115.1(6) .
C611 C111 Br11 124.0(5) .
C211 C111 Br11 120.7(5) .
C311 C211 C111 122.9(6) .
C311 C211 N211 117.2(6) .
C111 C211 N211 119.9(6) .
O111 N211 O211 124.8(6) .
O111 N211 C211 117.8(7) .
O211 N211 C211 117.4(6) .
C411 C311 C211 118.0(6) .
C411 C311 H311 121.0 .
C211 C311 H311 121.0 .
C311 C411 C511 122.2(6) .
C311 C411 N411 120.2(6) .
C511 C411 N411 117.6(6) .
O411 N411 O311 124.3(6) .
O411 N411 C411 119.0(6) .
O311 N411 C411 116.6(6) .
C611 C511 C411 116.7(6) .
C611 C511 H511 121.7 .
C411 C511 H511 121.7 .
C511 C611 C111 125.1(7) .
C511 C611 N611 116.1(6) .
C111 C611 N611 118.8(6) .
O611 N611 O511 124.9(6) .
O611 N611 C611 118.5(6) .
O511 N611 C611 116.6(6) .
C112 Br12 O210 167.0(3) 1_565
C612 C112 C212 115.3(6) .
C612 C112 Br12 123.0(5) .
C212 C112 Br12 121.7(5) .
C312 C212 C112 123.1(6) .
C312 C212 N212 116.4(6) .
C112 C212 N212 120.4(6) .
O212 N212 O112 125.1(6) .
O212 N212 C212 117.7(7) .
O112 N212 C212 117.2(7) .
C412 C312 C212 117.2(6) .
C412 C312 H312 121.4 .
C212 C312 H312 121.4 .
C312 C412 C512 123.2(6) .
C312 C412 N412 118.5(6) .
C512 C412 N412 118.2(6) .
O312 N412 O412 124.8(6) .
O312 N412 C412 117.5(5) .
O412 N412 C412 117.7(5) .
C612 C512 C412 116.0(6) .
C612 C512 H512 122.0 .
C412 C512 H512 122.0 .
C112 C612 C512 124.9(6) .
C112 C612 N612 117.7(6) .
C512 C612 N612 117.5(6) .
O512 N612 O612 125.2(6) .
O512 N612 C612 117.6(6) .
O612 N612 C612 117.2(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br01 C101 1.887(6) .
Br01 O102 2.970(4) 1_665
C101 C201 1.377(8) .
C101 C601 1.390(8) .
C201 C301 1.367(8) .
C201 N201 1.493(7) .
N201 O201 1.224(7) .
N201 O101 1.234(7) .
C301 C401 1.395(8) .
C301 H301 0.9500 .
C401 C501 1.368(8) .
C401 N401 1.460(8) .
N401 O401 1.222(7) .
N401 O301 1.237(7) .
C501 C601 1.372(8) .
C501 H501 0.9500 .
C601 N601 1.483(8) .
N601 O501 1.204(7) .
N601 O601 1.232(7) .
Br02 C102 1.868(6) .
Br02 O103 3.150(4) 1_545
C102 C602 1.389(8) .
C102 C202 1.394(8) .
C202 C302 1.387(8) .
C202 N202 1.474(7) .
N202 O202 1.209(7) .
N202 O102 1.235(7) .
C302 C402 1.368(9) .
C302 H302 0.9500 .
C402 C502 1.376(9) .
C402 N402 1.483(8) .
N402 O302 1.215(7) .
N402 O402 1.223(7) .
C502 C602 1.377(9) .
C502 H502 0.9500 .
C602 N602 1.476(8) .
N602 O602 1.200(7) .
N602 O502 1.224(7) .
Br03 C103 1.867(6) .
Br03 O101 3.008(4) 1_455
C103 C603 1.380(9) .
C103 C203 1.406(9) .
C203 C303 1.374(8) .
C203 N203 1.487(8) .
N203 O203 1.200(8) .
N203 O103 1.231(8) .
C303 C403 1.379(8) .
C303 H303 0.9500 .
C403 C503 1.362(8) .
C403 N403 1.481(8) .
N403 O303 1.217(7) .
N403 O403 1.230(7) .
C503 C603 1.386(8) .
C503 H503 0.9500 .
C603 N603 1.471(8) .
N603 O503 1.208(7) .
N603 O603 1.221(7) .
Br04 C104 1.868(6) .
Br04 O105 3.188(4) 1_565
C104 C604 1.392(8) .
C104 C204 1.393(8) .
C204 C304 1.371(8) .
C204 N204 1.482(8) .
N204 O204 1.216(7) .
N204 O104 1.237(7) .
C304 C404 1.371(9) .
C304 H304 0.9500 .
C404 C504 1.388(8) .
C404 N404 1.487(8) .
N404 O404 1.226(7) .
N404 O304 1.234(6) .
C504 C604 1.364(8) .
C504 H504 0.9500 .
C604 N604 1.474(8) .
N604 O604 1.219(7) .
N604 O504 1.232(7) .
Br05 C105 1.867(6) .
Br05 O106 2.993(4) 1_655
C105 C205 1.378(8) .
C105 C605 1.382(8) .
C205 C305 1.363(8) .
C205 N205 1.490(8) .
N205 O105 1.200(8) .
N205 O205 1.234(8) .
C305 C405 1.390(9) .
C305 H305 0.9500 .
C405 C505 1.376(9) .
C405 N405 1.474(8) .
N405 O405 1.211(7) .
N405 O305 1.234(7) .
C505 C605 1.358(9) .
C505 H505 0.9500 .
C605 N605 1.494(8) .
N605 O605 1.191(7) .
N605 O505 1.191(7) .
Br06 C106 1.869(6) .
Br06 O104 2.999(4) 1_445
C106 C606 1.385(9) .
C106 C206 1.414(9) .
C206 C306 1.366(8) .
C206 N206 1.474(8) .
N206 O206 1.224(7) .
N206 O106 1.230(7) .
C306 C406 1.378(8) .
C306 H306 0.9500 .
C406 C506 1.391(8) .
C406 N406 1.480(8) .
N406 O406 1.215(7) .
N406 O306 1.235(7) .
C506 C606 1.375(9) .
C506 H506 0.9500 .
C606 N606 1.480(8) .
N606 O506 1.194(7) .
N606 O606 1.235(7) .
Br07 C107 1.885(7) .
Br07 O108 3.051(5) 1_665
C107 C607 1.364(9) .
C107 C207 1.394(9) .
C207 C307 1.382(9) .
C207 N207 1.479(8) .
N207 O107 1.223(7) .
N207 O207 1.230(7) .
C307 C407 1.369(8) .
C307 H307 0.9500 .
C407 C507 1.364(9) .
C407 N407 1.504(8) .
N407 O407 1.222(6) .
N407 O307 1.228(6) .
C507 C607 1.380(9) .
C507 H507 0.9500 .
C607 N607 1.470(8) .
N607 O507 1.184(8) .
N607 O607 1.184(7) .
Br08 C108 1.884(7) .
Br08 O109 3.106(5) 1_545
C108 C208 1.369(9) .
C108 C608 1.388(9) .
C208 C308 1.390(9) .
C208 N208 1.493(8) .
N208 O208 1.194(7) .
N208 O108 1.199(7) .
C308 C408 1.410(9) .
C308 H308 0.9500 .
C408 C508 1.353(9) .
C408 N408 1.481(8) .
N408 O308 1.212(7) .
N408 O408 1.237(7) .
C508 C608 1.370(9) .
C508 H508 0.9500 .
C608 N608 1.443(8) .
N608 O608 1.213(7) .
N608 O508 1.228(8) .
Br09 C109 1.872(6) .
Br09 O107 3.041(5) 1_455
C109 C209 1.370(9) .
C109 C609 1.400(9) .
C209 C309 1.375(9) .
C209 N209 1.493(8) .
N209 O209 1.214(8) .
N209 O109 1.224(8) .
C309 C409 1.402(9) .
C309 H309 0.9500 .
C409 C509 1.363(8) .
C409 N409 1.474(8) .
N409 O309 1.213(7) .
N409 O409 1.251(7) .
C509 C609 1.369(9) .
C509 H509 0.9500 .
C609 N609 1.489(8) .
N609 O609 1.214(7) .
N609 O509 1.221(7) .
Br10 C110 1.864(6) .
Br10 O111 3.006(5) 1_655
C110 C610 1.375(9) .
C110 C210 1.411(9) .
C210 C310 1.365(9) .
C210 N210 1.472(8) .
N210 O210 1.196(7) .
N210 O110 1.226(8) .
C310 C410 1.368(9) .
C310 H310 0.9500 .
C410 C510 1.396(9) .
C410 N410 1.474(8) .
N410 O310 1.218(7) .
N410 O410 1.229(7) .
C510 C610 1.380(8) .
C510 H510 0.9500 .
C610 N610 1.482(8) .
N610 O510 1.210(7) .
N610 O610 1.222(7) .
Br11 C111 1.867(6) .
Br11 O112 3.161(5) 1_445
C111 C611 1.370(9) .
C111 C211 1.409(9) .
C211 C311 1.383(8) .
C211 N211 1.472(8) .
N211 O111 1.216(8) .
N211 O211 1.218(8) .
C311 C411 1.357(9) .
C311 H311 0.9500 .
C411 C511 1.407(9) .
C411 N411 1.462(8) .
N411 O411 1.222(7) .
N411 O311 1.227(7) .
C511 C611 1.364(9) .
C511 H511 0.9500 .
C611 N611 1.482(8) .
N611 O611 1.223(7) .
N611 O511 1.228(7) .
Br12 C112 1.863(6) .
Br12 O210 3.051(5) 1_565
C112 C612 1.371(9) .
C112 C212 1.408(9) .
C212 C312 1.380(9) .
C212 N212 1.482(8) .
N212 O212 1.208(8) .
N212 O112 1.239(8) .
C312 C412 1.371(8) .
C312 H312 0.9500 .
C412 C512 1.390(8) .
C412 N412 1.467(8) .
N412 O312 1.233(7) .
N412 O412 1.238(6) .
C512 C612 1.379(8) .
C512 H512 0.9500 .
C612 N612 1.480(8) .
N612 O512 1.215(7) .
N612 O612 1.218(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 0.95 2.43 3.333(8) 157.6 .
C302 H302 O303 0.95 2.29 3.237(8) 171.9 .
C303 H303 O301 0.95 2.38 3.310(8) 167.2 .
C304 H304 O305 0.95 2.31 3.249(8) 167.8 .
C305 H305 O306 0.95 2.34 3.278(8) 170.8 .
C306 H306 O304 0.95 2.44 3.332(8) 155.9 .
C307 H307 O308 0.95 2.34 3.292(7) 174.9 .
C308 H308 O309 0.95 2.40 3.328(8) 165.7 .
C309 H309 O307 0.95 2.31 3.259(8) 172.9 .
C310 H310 O311 0.95 2.37 3.291(8) 163.1 .
C311 H311 O312 0.95 2.35 3.297(8) 173.2 .
C312 H312 O310 0.95 2.40 3.345(8) 177.5 .
C502 H502 O603 0.95 2.38 3.287(8) 158.8 1_655
C503 H503 O601 0.95 2.34 3.277(8) 168.2 1_445
C504 H504 O605 0.95 2.43 3.303(8) 152.9 1_455
C505 H505 O606 0.95 2.35 3.282(8) 167.8 1_665
C508 H508 O609 0.95 2.47 3.345(8) 152.5 1_655
C509 H509 O607 0.95 2.30 3.223(8) 163.0 1_445
C510 H510 O611 0.95 2.42 3.336(8) 160.8 1_665
C512 H512 O610 0.95 2.30 3.233(8) 165.7 1_455
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 -77(3) 1_665
O102 Br01 C101 C601 101(3) 1_665
C601 C101 C201 C301 1.7(10) .
Br01 C101 C201 C301 179.5(5) .
C601 C101 C201 N201 -178.4(6) .
Br01 C101 C201 N201 -0.6(9) .
C301 C201 N201 O201 -59.0(8) .
C101 C201 N201 O201 121.1(7) .
C301 C201 N201 O101 120.8(7) .
C101 C201 N201 O101 -59.1(8) .
C101 C201 C301 C401 -0.2(10) .
N201 C201 C301 C401 179.9(6) .
C201 C301 C401 C501 -2.4(10) .
C201 C301 C401 N401 178.3(6) .
C501 C401 N401 O401 20.6(10) .
C301 C401 N401 O401 -160.0(6) .
C501 C401 N401 O301 -161.4(7) .
C301 C401 N401 O301 18.0(9) .
C301 C401 C501 C601 3.2(10) .
N401 C401 C501 C601 -177.5(6) .
C401 C501 C601 C101 -1.6(11) .
C401 C501 C601 N601 178.4(6) .
C201 C101 C601 C501 -0.8(10) .
Br01 C101 C601 C501 -178.5(5) .
C201 C101 C601 N601 179.2(6) .
Br01 C101 C601 N601 1.5(9) .
C501 C601 N601 O501 53.7(9) .
C101 C601 N601 O501 -126.3(7) .
C501 C601 N601 O601 -123.5(7) .
C101 C601 N601 O601 56.5(9) .
O103 Br02 C102 C602 -95.9(9) 1_545
O103 Br02 C102 C202 82.3(10) 1_545
C602 C102 C202 C302 -1.0(10) .
Br02 C102 C202 C302 -179.4(6) .
C602 C102 C202 N202 178.9(6) .
Br02 C102 C202 N202 0.6(9) .
C302 C202 N202 O202 60.9(9) .
C102 C202 N202 O202 -119.1(7) .
C302 C202 N202 O102 -117.0(7) .
C102 C202 N202 O102 63.0(9) .
C102 C202 C302 C402 1.3(11) .
N202 C202 C302 C402 -178.6(7) .
C202 C302 C402 C502 -0.9(12) .
C202 C302 C402 N402 179.6(6) .
C302 C402 N402 O302 4.7(11) .
C502 C402 N402 O302 -174.8(7) .
C302 C402 N402 O402 -173.7(7) .
C502 C402 N402 O402 6.8(11) .
C302 C402 C502 C602 0.3(12) .
N402 C402 C502 C602 179.8(7) .
C402 C502 C602 C102 -0.1(12) .
C402 C502 C602 N602 -178.1(7) .
C202 C102 C602 C502 0.4(11) .
Br02 C102 C602 C502 178.8(6) .
C202 C102 C602 N602 178.4(6) .
Br02 C102 C602 N602 -3.2(9) .
C502 C602 N602 O602 95.4(8) .
C102 C602 N602 O602 -82.7(8) .
C502 C602 N602 O502 -86.5(8) .
C102 C602 N602 O502 95.3(8) .
O101 Br03 C103 C603 -116.3(18) 1_455
O101 Br03 C103 C203 66(2) 1_455
C603 C103 C203 C303 0.2(11) .
Br03 C103 C203 C303 178.5(6) .
C603 C103 C203 N203 -179.1(7) .
Br03 C103 C203 N203 -0.8(10) .
C303 C203 N203 O203 -85.7(9) .
C103 C203 N203 O203 93.6(9) .
C303 C203 N203 O103 93.0(8) .
C103 C203 N203 O103 -87.7(8) .
C103 C203 C303 C403 -0.3(11) .
N203 C203 C303 C403 179.0(7) .
C203 C303 C403 C503 1.3(11) .
C203 C303 C403 N403 -176.4(6) .
C503 C403 N403 O303 157.9(7) .
C303 C403 N403 O303 -24.3(10) .
C503 C403 N403 O403 -22.4(10) .
C303 C403 N403 O403 155.5(7) .
C303 C403 C503 C603 -2.0(11) .
N403 C403 C503 C603 175.7(6) .
C203 C103 C603 C503 -1.0(11) .
Br03 C103 C603 C503 -179.2(6) .
C203 C103 C603 N603 177.3(6) .
Br03 C103 C603 N603 -0.9(10) .
C403 C503 C603 C103 1.9(11) .
C403 C503 C603 N603 -176.4(7) .
C103 C603 N603 O503 113.8(7) .
C503 C603 N603 O503 -67.8(9) .
C103 C603 N603 O603 -67.7(9) .
C503 C603 N603 O603 110.7(7) .
O105 Br04 C104 C604 91.0(9) 1_565
O105 Br04 C104 C204 -85.3(9) 1_565
C604 C104 C204 C304 1.0(11) .
Br04 C104 C204 C304 177.5(6) .
C604 C104 C204 N204 -178.3(6) .
Br04 C104 C204 N204 -1.8(10) .
C304 C204 N204 O204 -60.1(9) .
C104 C204 N204 O204 119.2(7) .
C304 C204 N204 O104 119.5(7) .
C104 C204 N204 O104 -61.2(9) .
C104 C204 C304 C404 -0.2(11) .
N204 C204 C304 C404 179.2(7) .
C204 C304 C404 C504 -1.4(12) .
C204 C304 C404 N404 -178.0(6) .
C304 C404 N404 O404 174.7(7) .
C504 C404 N404 O404 -2.0(11) .
C304 C404 N404 O304 -6.6(11) .
C504 C404 N404 O304 176.7(7) .
C304 C404 C504 C604 2.0(12) .
N404 C404 C504 C604 178.6(6) .
C404 C504 C604 C104 -1.1(11) .
C404 C504 C604 N604 178.2(7) .
C204 C104 C604 C504 -0.3(11) .
Br04 C104 C604 C504 -176.9(6) .
C204 C104 C604 N604 -179.6(6) .
Br04 C104 C604 N604 3.8(10) .
C504 C604 N604 O604 -103.4(8) .
C104 C604 N604 O604 75.9(9) .
C504 C604 N604 O504 76.1(8) .
C104 C604 N604 O504 -104.5(8) .
O106 Br05 C105 C205 -40(2) 1_655
O106 Br05 C105 C605 140.0(14) 1_655
C605 C105 C205 C305 0.1(11) .
Br05 C105 C205 C305 179.9(6) .
C605 C105 C205 N205 -177.1(6) .
Br05 C105 C205 N205 2.7(10) .
C305 C205 N205 O105 -90.3(8) .
C105 C205 N205 O105 87.2(8) .
C305 C205 N205 O205 90.6(8) .
C105 C205 N205 O205 -92.0(8) .
C105 C205 C305 C405 1.9(11) .
N205 C205 C305 C405 179.1(7) .
C205 C305 C405 C505 -2.7(11) .
C205 C305 C405 N405 177.3(6) .
C505 C405 N405 O405 22.6(10) .
C305 C405 N405 O405 -157.4(7) .
C505 C405 N405 O305 -158.4(7) .
C305 C405 N405 O305 21.5(10) .
C305 C405 C505 C605 1.5(11) .
N405 C405 C505 C605 -178.5(6) .
C405 C505 C605 C105 0.7(11) .
C405 C505 C605 N605 178.3(6) .
C205 C105 C605 C505 -1.5(11) .
Br05 C105 C605 C505 178.8(6) .
C205 C105 C605 N605 -179.0(6) .
Br05 C105 C605 N605 1.2(9) .
C505 C605 N605 O605 -100.4(8) .
C105 C605 N605 O605 77.3(9) .
C505 C605 N605 O505 77.7(9) .
C105 C605 N605 O505 -104.5(8) .
O104 Br06 C106 C606 -87(3) 1_445
O104 Br06 C106 C206 92(3) 1_445
C606 C106 C206 C306 0.5(10) .
Br06 C106 C206 C306 -177.9(5) .
C606 C106 C206 N206 178.1(6) .
Br06 C106 C206 N206 -0.3(9) .
C306 C206 N206 O206 55.4(8) .
C106 C206 N206 O206 -122.3(7) .
C306 C206 N206 O106 -122.8(7) .
C106 C206 N206 O106 59.5(9) .
C106 C206 C306 C406 -1.0(11) .
N206 C206 C306 C406 -178.7(6) .
C206 C306 C406 C506 1.3(11) .
C206 C306 C406 N406 -177.2(6) .
C306 C406 N406 O406 161.6(6) .
C506 C406 N406 O406 -17.1(9) .
C306 C406 N406 O306 -17.9(9) .
C506 C406 N406 O306 163.5(6) .
C306 C406 C506 C606 -1.1(11) .
N406 C406 C506 C606 177.5(6) .
C406 C506 C606 C106 0.5(11) .
C406 C506 C606 N606 -178.7(6) .
C206 C106 C606 C506 -0.2(11) .
Br06 C106 C606 C506 178.1(6) .
C206 C106 C606 N606 179.0(6) .
Br06 C106 C606 N606 -2.7(10) .
C506 C606 N606 O506 -54.3(9) .
C106 C606 N606 O506 126.4(7) .
C506 C606 N606 O606 123.2(7) .
C106 C606 N606 O606 -56.1(9) .
O108 Br07 C107 C607 77.8(17) 1_665
O108 Br07 C107 C207 -99.3(16) 1_665
C607 C107 C207 C307 0.4(11) .
Br07 C107 C207 C307 177.6(6) .
C607 C107 C207 N207 -177.4(7) .
Br07 C107 C207 N207 -0.1(10) .
C307 C207 N207 O107 109.6(8) .
C107 C207 N207 O107 -72.6(9) .
C307 C207 N207 O207 -69.5(9) .
C107 C207 N207 O207 108.4(8) .
C107 C207 C307 C407 2.1(11) .
N207 C207 C307 C407 179.9(7) .
C207 C307 C407 C507 -3.1(11) .
C207 C307 C407 N407 178.0(6) .
C507 C407 N407 O407 22.8(10) .
C307 C407 N407 O407 -158.3(6) .
C507 C407 N407 O307 -157.6(6) .
C307 C407 N407 O307 21.3(9) .
C307 C407 C507 C607 1.5(11) .
N407 C407 C507 C607 -179.6(6) .
C207 C107 C607 C507 -2.1(11) .
Br07 C107 C607 C507 -179.3(6) .
C207 C107 C607 N607 177.7(7) .
Br07 C107 C607 N607 0.5(10) .
C407 C507 C607 C107 1.2(11) .
C407 C507 C607 N607 -178.5(7) .
C107 C607 N607 O507 -107.9(9) .
C507 C607 N607 O507 71.9(9) .
C107 C607 N607 O607 72.7(10) .
C507 C607 N607 O607 -107.5(8) .
O109 Br08 C108 C208 51.6(11) 1_545
O109 Br08 C108 C608 -124.0(7) 1_545
C608 C108 C208 C308 -3.2(12) .
Br08 C108 C208 C308 -178.9(6) .
C608 C108 C208 N208 179.2(7) .
Br08 C108 C208 N208 3.5(10) .
C108 C208 N208 O208 -111.9(8) .
C308 C208 N208 O208 70.3(9) .
C108 C208 N208 O108 66.9(10) .
C308 C208 N208 O108 -110.9(8) .
C108 C208 C308 C408 3.8(11) .
N208 C208 C308 C408 -178.5(6) .
C208 C308 C408 C508 -3.2(11) .
C208 C308 C408 N408 177.0(6) .
C508 C408 N408 O308 -167.8(7) .
C308 C408 N408 O308 12.1(10) .
C508 C408 N408 O408 12.6(11) .
C308 C408 N408 O408 -167.6(6) .
C308 C408 C508 C608 2.1(12) .
N408 C408 C508 C608 -178.1(7) .
C408 C508 C608 C108 -1.3(12) .
C408 C508 C608 N608 -178.4(7) .
C208 C108 C608 C508 1.8(12) .
Br08 C108 C608 C508 177.6(6) .
C208 C108 C608 N608 178.9(7) .
Br08 C108 C608 N608 -5.4(10) .
C508 C608 N608 O608 96.7(8) .
C108 C608 N608 O608 -80.4(9) .
C508 C608 N608 O508 -81.6(9) .
C108 C608 N608 O508 101.2(8) .
O107 Br09 C109 C209 84.7(11) 1_455
O107 Br09 C109 C609 -99.3(9) 1_455
C609 C109 C209 C309 2.2(12) .
Br09 C109 C209 C309 178.5(6) .
C609 C109 C209 N209 -177.3(7) .
Br09 C109 C209 N209 -1.0(11) .
C109 C209 N209 O209 123.3(8) .
C309 C209 N209 O209 -56.2(10) .
C109 C209 N209 O109 -57.9(10) .
C309 C209 N209 O109 122.5(8) .
C109 C209 C309 C409 -1.2(12) .
N209 C209 C309 C409 178.4(7) .
C209 C309 C409 C509 -0.5(11) .
C209 C309 C409 N409 178.7(7) .
C509 C409 N409 O309 -172.2(7) .
C309 C409 N409 O309 8.6(10) .
C509 C409 N409 O409 7.2(10) .
C309 C409 N409 O409 -172.0(7) .
C309 C409 C509 C609 0.9(11) .
N409 C409 C509 C609 -178.3(7) .
C409 C509 C609 C109 0.3(12) .
C409 C509 C609 N609 -177.5(6) .
C209 C109 C609 C509 -1.7(12) .
Br09 C109 C609 C509 -178.1(6) .
C209 C109 C609 N609 176.0(7) .
Br09 C109 C609 N609 -0.4(10) .
C509 C609 N609 O609 -125.0(7) .
C109 C609 N609 O609 57.2(9) .
C509 C609 N609 O509 53.8(9) .
C109 C609 N609 O509 -124.1(7) .
O111 Br10 C110 C610 95.5(9) 1_655
O111 Br10 C110 C210 -86.3(10) 1_655
C610 C110 C210 C310 -2.1(11) .
Br10 C110 C210 C310 179.6(6) .
C610 C110 C210 N210 179.4(6) .
Br10 C110 C210 N210 1.0(9) .
C310 C210 N210 O210 89.9(9) .
C110 C210 N210 O210 -91.5(8) .
C310 C210 N210 O110 -90.6(8) .
C110 C210 N210 O110 88.0(8) .
C110 C210 C310 C410 1.7(11) .
N210 C210 C310 C410 -179.8(7) .
C210 C310 C410 C510 -0.4(11) .
C210 C310 C410 N410 -178.4(7) .
C310 C410 N410 O310 -13.0(10) .
C510 C410 N410 O310 168.9(7) .
C310 C410 N410 O410 165.0(7) .
C510 C410 N410 O410 -13.1(10) .
C310 C410 C510 C610 -0.4(11) .
N410 C410 C510 C610 177.7(6) .
C210 C110 C610 C510 1.2(11) .
Br10 C110 C610 C510 179.6(6) .
C210 C110 C610 N610 -177.9(6) .
Br10 C110 C610 N610 0.4(10) .
C410 C510 C610 C110 0.0(11) .
C410 C510 C610 N610 179.1(6) .
C110 C610 N610 O510 112.9(8) .
C510 C610 N610 O510 -66.3(9) .
C110 C610 N610 O610 -67.2(9) .
C510 C610 N610 O610 113.6(7) .
O112 Br11 C111 C611 106.5(8) 1_445
O112 Br11 C111 C211 -78.5(10) 1_445
C611 C111 C211 C311 -2.7(11) .
Br11 C111 C211 C311 -178.1(6) .
C611 C111 C211 N211 177.3(7) .
Br11 C111 C211 N211 1.9(10) .
C311 C211 N211 O111 -116.7(8) .
C111 C211 N211 O111 63.3(9) .
C311 C211 N211 O211 62.6(9) .
C111 C211 N211 O211 -117.4(8) .
C111 C211 C311 C411 0.3(12) .
N211 C211 C311 C411 -179.7(7) .
C211 C311 C411 C511 3.1(12) .
C211 C311 C411 N411 -179.0(7) .
C311 C411 N411 O411 168.8(7) .
C511 C411 N411 O411 -13.2(11) .
C311 C411 N411 O311 -8.5(11) .
C511 C411 N411 O311 169.5(7) .
C311 C411 C511 C611 -3.9(12) .
N411 C411 C511 C611 178.2(7) .
C411 C511 C611 C111 1.2(12) .
C411 C511 C611 N611 -179.0(6) .
C211 C111 C611 C511 1.9(12) .
Br11 C111 C611 C511 177.1(6) .
C211 C111 C611 N611 -177.9(6) .
Br11 C111 C611 N611 -2.6(10) .
C511 C611 N611 O611 126.8(7) .
C111 C611 N611 O611 -53.4(9) .
C511 C611 N611 O511 -51.3(9) .
C111 C611 N611 O511 128.4(7) .
O210 Br12 C112 C612 -88.0(13) 1_565
O210 Br12 C112 C212 90.0(13) 1_565
C612 C112 C212 C312 0.1(12) .
Br12 C112 C212 C312 -178.1(6) .
C612 C112 C212 N212 178.5(7) .
Br12 C112 C212 N212 0.3(11) .
C312 C212 N212 O212 57.6(10) .
C112 C212 N212 O212 -121.0(8) .
C312 C212 N212 O112 -122.5(8) .
C112 C212 N212 O112 58.9(10) .
C112 C212 C312 C412 -3.9(13) .
N212 C212 C312 C412 177.6(7) .
C212 C312 C412 C512 3.0(11) .
C212 C312 C412 N412 -178.3(7) .
C312 C412 N412 O312 -21.4(9) .
C512 C412 N412 O312 157.3(7) .
C312 C412 N412 O412 160.1(6) .
C512 C412 N412 O412 -21.2(9) .
C312 C412 C512 C612 1.7(11) .
N412 C412 C512 C612 -177.0(6) .
C212 C112 C612 C512 5.2(12) .
Br12 C112 C612 C512 -176.7(6) .
C212 C112 C612 N612 -175.7(7) .
Br12 C112 C612 N612 2.5(10) .
C412 C512 C612 C112 -6.0(11) .
C412 C512 C612 N612 174.8(6) .
C112 C612 N612 O512 -111.5(8) .
C512 C612 N612 O512 67.7(9) .
C112 C612 N612 O612 71.3(9) .
C512 C612 N612 O612 -109.5(8) .
