#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006949
loop_
_publ_author_name
' Yasushi Kawai '
' Jun Kunitomo '
' Atsuyoshi Ohno '
_publ_section_title
;
 First Determination of the Absolute Configuration of an Atropisomeric
 Flavin Derivative
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              77
_journal_page_last               79
_journal_paper_doi               10.1107/S0108270197013838
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C55.52 H4.30 N6.65'
_chemical_formula_moiety         'C28 H23 Br2 N3 O2, C H4 O'
_chemical_formula_sum            'C29 H27 Br2 N3 O3'
_chemical_formula_weight         625.36
_chemical_name_systematic
;
3-(4,6-dibromo-o-tolyl)-10-(4-tert-butylphenyl)pyrimido[4,5-b]quinoline-
2,4(3H,10H)-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.45(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.913(7)
_cell_length_b                   10.868(8)
_cell_length_c                   12.030(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.9
_cell_volume                     2689(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1995)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'direct methods SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9752
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method
;
flotation in C~6~H~14~/CCl~4~
;
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0210(10)
_refine_ls_extinction_coef       0.0002(5)
_refine_ls_extinction_method
;
Zachariasen (1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_all   0.828
_refine_ls_goodness_of_fit_obs   0.862
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         0.0204
_refine_ls_shift/esd_mean        0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0025|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          8524
_reflns_number_total             9469
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            oa1036.cif
_cod_data_source_block           Br2dFl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0025|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0025|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2687(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006949
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Br1A .40516(3) .0340 -.47060(4) .02580(10) Uani d . S 1.00
Br1B .04273(3) .33136(8) .07680(5) .0364(2) Uani d . . 1.00
Br2A .64987(2) .25713(7) -.34657(4) .02760(10) Uani d . . 1.00
Br2B -.14543(3) .39421(7) .35228(5) .02990(10) Uani d . . 1.00
O1A .4172(2) .0309(4) -.1093(3) .0271(9) Uani d . . 1.00
O1B .0875(2) .6300(4) .1174(3) .0255(10) Uani d . . 1.00
O2A .3358(2) .2881(3) -.3985(3) .0264(10) Uani d . . 1.00
O2B .1693(2) .3702(4) .4052(3) .0270(10) Uani d . . 1.00
O3A .3478(2) -.0183(4) .1098(3) .0380(10) Uani d . . 1.00
O3B .1494(2) .6724(4) -.1110(3) .0400(10) Uani d . . 1.00
N1A .3107(2) .0852(4) -.1217(3) .0210(10) Uani d . . 1.00
N1B .1916(2) .5682(4) .1258(3) .0190(10) Uani d . . 1.00
N2A .3779(2) .1637(4) -.2508(3) .0180(10) Uani d . . 1.00
N2B .1264(2) .4939(4) .2576(3) .0220(10) Uani d . . 1.00
N3A .2022(2) .1405(4) -.1469(3) .0190(10) Uani d . . 1.00
N3B .2992(2) .5061(4) .1461(3) .0170(10) Uani d . . 1.00
C1A .3697(3) .0873(5) -.1570(4) .0200(10) Uani d . . 1.00
C1B .1344(3) .5694(4) .1632(4) .0180(10) Uani d . . 1.00
C2A .3273(3) .2215(5) -.3210(4) .0220(10) Uani d . . 1.00
C2B .1765(2) .4320(5) .3240(4) .0190(10) Uani d . . 1.00
C3A .2626(2) .2030(4) -.2883(4) .0160(10) Uani d . . 1.00
C3B .2401(2) .4474(5) .2903(4) .0180(10) Uani d . . 1.00
C4A .2079(3) .2519(5) -.3527(4) .0220(10) Uani d . . 1.00
C4B .2943(2) .3962(5) .3525(4) .0200(10) Uani d . . 1.00
C5A .1476(2) .2486(5) -.3145(4) .0210(10) Uani d . . 1.00
C5B .3542(2) .3987(5) .3123(4) .0180(10) Uani d . . 1.00
C6A .0917(2) .3032(5) -.3756(4) .0240(10) Uani d . . 1.00
C6B .4105(3) .3430(5) .3733(4) .0240(10) Uani d . . 1.00
C7A .0355(3) .3054(5) -.3322(5) .0260(10) Uani d . . 1.00
C7B .4660(3) .3386(6) .3292(5) .0270(10) Uani d . . 1.00
C8A .0332(2) .2498(5) -.2280(4) .0220(10) Uani d . . 1.00
C8B .4678(3) .3942(5) .2232(5) .0280(10) Uani d . . 1.00
C9A .0871(2) .1944(5) -.1666(4) .0200(10) Uani d . . 1.00
C9B .4136(3) .4499(5) .1623(4) .0240(10) Uani d . . 1.00
C10A .1464(2) .1937(4) -.2085(4) .0160(10) Uani d . . 1.00
C10B .3568(3) .4526(5) .2065(4) .0210(10) Uani d . . 1.00
C11A .2609(2) .1405(4) -.1843(4) .0160(10) Uani d . . 1.00
C11B .2421(2) .5099(4) .1866(4) .0190(10) Uani d . . 1.00
C12A .4429(2) .1836(5) -.2722(4) .0180(10) Uani d . . 1.00
C12B .0622(2) .4739(4) .2806(4) .0190(10) Uani d . . 1.00
C13A .4615(2) .1343(5) -.3673(4) .0190(10) Uani d . . 1.00
C13B .0179(2) .4008(5) .2069(4) .0200(10) Uani d . . 1.00
C14A .5236(3) .1559(5) -.3927(4) .0210(10) Uani d . . 1.00
C14B -.0439(2) .3760(5) .2268(4) .0230(10) Uani d . . 1.00
C15A .5655(2) .2278(5) -.3177(4) .0220(10) Uani d . . 1.00
C15B -.0601(3) .4250(5) .3232(4) .0220(10) Uani d . . 1.00
C16A .5470(3) .2784(5) -.2220(4) .0240(10) Uani d . . 1.00
C16B -.0184(3) .4964(4) .3974(4) .0180(10) Uani d . . 1.00
C17A .4849(2) .2578(5) -.1989(4) .0230(10) Uani d . . 1.00
C17B .0439(2) .5218(5) .3783(4) .0190(10) Uani d . . 1.00
C18A .4670(3) .3142(6) -.0949(5) .035(2) Uani d . . 1.00
C18B .0889(3) .6004(5) .4590(4) .0270(10) Uani d . . 1.00
C19A .1998(3) .0957(5) -.0341(4) .0190(10) Uani d . . 1.00
C19B .3010(2) .5522(5) .0327(4) .0180(10) Uani d . . 1.00
C20A .1892(2) -.0271(5) -.0141(4) .0210(10) Uani d . . 1.00
C20B .3102(3) .6756(5) .0140(4) .0220(10) Uani d . . 1.00
C21A .1809(3) -.0628(5) .0933(4) .0210(10) Uani d . . 1.00
C21B .3160(2) .7131(5) -.0939(4) .0220(10) Uani d . . 1.00
C22A .1847(2) .0225(5) .1816(4) .0180(10) Uani d . . 1.00
C22B .3127(2) .6318(5) -.1822(4) .0200(10) Uani d . . 1.00
C23A .1966(3) .1440(5) .1586(4) .0230(10) Uani d . . 1.00
C23B .3023(3) .5076(5) -.1609(4) .0240(10) Uani d . . 1.00
C24A .2042(3) .1821(5) .0516(4) .0230(10) Uani d . . 1.00
C24B .2967(3) .4677(5) -.0541(5) .0240(10) Uani d . . 1.00
C25A .1748(3) -.0121(5) .3009(4) .0240(10) Uani d . . 1.00
C25B .3210(3) .6683(5) -.3024(4) .0260(10) Uani d . . 1.00
C26A .2332(3) .0334(6) .3883(4) .035(2) Uani d . . 1.00
C26B .2630(3) .6213(6) -.3892(5) .034(2) Uani d . . 1.00
C27A .1688(3) -.1516(6) .3154(5) .034(2) Uani d . . 1.00
C27B .3249(3) .8086(5) -.3154(4) .030(2) Uani d . . 1.00
C28A .1117(3) .0490(7) .3224(5) .039(2) Uani d . . 1.00
C28B .3846(3) .6110(6) -.3267(5) .037(2) Uani d . . 1.00
C29A .3798(4) .0804(7) .1668(6) .055(2) Uani d . . 1.00
C29B .1151(4) .5739(7) -.1624(6) .058(2) Uani d . . 1.00
H1A .2104 .2896 -.4238 .0269 Uiso calc . . 1.00
H1B .2924 .3589 .4236 .0222 Uiso calc . . 1.00
H2A .0921 .3389 -.4474 .0269 Uiso calc . . 1.00
H2B .4100 .3082 .4457 .0298 Uiso calc . . 1.00
H3A -.0018 .3446 -.3730 .0311 Uiso calc . . 1.00
H3B .5029 .2973 .3698 .0315 Uiso calc . . 1.00
H4A -.0062 .2514 -.1992 .0269 Uiso calc . . 1.00
H4B .5074 .3939 .1945 .0329 Uiso calc . . 1.00
H5A .0849 .1556 -.0969 .0226 Uiso calc . . 1.00
H5B .4152 .4858 .0905 .0293 Uiso calc . . 1.00
H6A .5367 .1225 -.4587 .0253 Uiso calc . . 1.00
H6B -.0737 .3271 .1759 .0279 Uiso calc . . 1.00
H7A .5775 .3268 -.1721 .0286 Uiso calc . . 1.00
H7B -.0322 .5284 .4626 .0218 Uiso calc . . 1.00
H8A .4950 .2833 -.0292 .0424 Uiso calc . . 1.00
H8B .0969 .5611 .5314 .0315 Uiso calc . . 1.00
H9A .4701 .4004 -.0972 .0424 Uiso calc . . 1.00
H9B .1289 .6091 .4331 .0315 Uiso calc . . 1.00
H10A .4231 .2914 -.0902 .0424 Uiso calc . . 1.00
H10B .0701 .6784 .4654 .0315 Uiso calc . . 1.00
H11A .1873 -.0857 -.0728 .0245 Uiso calc . . 1.00
H11B .3133 .7341 .0743 .0250 Uiso calc . . 1.00
H12A .1727 -.1467 .1073 .0248 Uiso calc . . 1.00
H12B .3224 .7974 -.1075 .0251 Uiso calc . . 1.00
H13A .2003 .2032 .2177 .0255 Uiso calc . . 1.00
H13B .2992 .4495 -.2206 .0284 Uiso calc . . 1.00
H14A .2123 .2662 .0372 .0267 Uiso calc . . 1.00
H14B .2901 .3834 -.0405 .0280 Uiso calc . . 1.00
H15A .2267 .0137 .4624 .0417 Uiso calc . . 1.00
H15B .2239 .6588 -.3757 .0391 Uiso calc . . 1.00
H16A .2719 -.0066 .3750 .0417 Uiso calc . . 1.00
H16B .2690 .6422 -.4638 .0391 Uiso calc . . 1.00
H17A .2378 .1194 .3813 .0417 Uiso calc . . 1.00
H17B .2595 .5347 -.3834 .0391 Uiso calc . . 1.00
H18A .1627 -.1701 .3896 .0393 Uiso calc . . 1.00
H18B .3600 .8407 -.2631 .0343 Uiso calc . . 1.00
H19A .1326 -.1815 .2623 .0393 Uiso calc . . 1.00
H19B .3302 .8284 -.3905 .0343 Uiso calc . . 1.00
H20A .2073 -.1911 .3015 .0393 Uiso calc . . 1.00
H20B .2852 .8452 -.3023 .0343 Uiso calc . . 1.00
H21A .1152 .1358 .3163 .0450 Uiso calc . . 1.00
H21B .3837 .5245 -.3198 .0455 Uiso calc . . 1.00
H22A .0760 .0205 .2682 .0450 Uiso calc . . 1.00
H22B .3912 .6331 -.4002 .0455 Uiso calc . . 1.00
H23A .1047 .0287 .3963 .0450 Uiso calc . . 1.00
H23B .4210 .6422 -.2726 .0455 Uiso calc . . 1.00
H24A .3259 .0232 .0453 .0488 Uiso calc . . 1.00
H24B .1482 .6367 -.0357 .0488 Uiso calc . . 1.00
H25A .4050 .0520 .2378 .0680 Uiso calc . . 1.00
H25B .0738 .5680 -.1393 .0676 Uiso calc . . 1.00
H26A .4081 .1180 .1245 .0680 Uiso calc . . 1.00
H26B .1083 .5826 -.2424 .0676 Uiso calc . . 1.00
H27A .3492 .1393 .1841 .0680 Uiso calc . . 1.00
H27B .1384 .4990 -.1419 .0676 Uiso calc . . 1.00
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 0 0
-4 1 0
-4 0 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C29A O3A H24A 1_555 1_555 1_555 99.0(5) no
C29B O3B H24B 1_555 1_555 1_555 90.5(5) no
C1A N1A C11A 1_555 1_555 1_555 118.4(4) yes
C1B N1B C11B 1_555 1_555 1_555 118.9(4) no
C1A N2A C2A 1_555 1_555 1_555 123.9(4) yes
C1A N2A C12A 1_555 1_555 1_555 118.4(4) yes
C2A N2A C12A 1_555 1_555 1_555 117.7(4) no
C1B N2B C2B 1_555 1_555 1_555 123.7(4) no
C1B N2B C12B 1_555 1_555 1_555 119.1(4) no
C2B N2B C12B 1_555 1_555 1_555 117.1(4) no
C10A N3A C11A 1_555 1_555 1_555 122.5(4) yes
C10A N3A C19A 1_555 1_555 1_555 118.0(4) no
C11A N3A C19A 1_555 1_555 1_555 119.2(4) yes
C10B N3B C11B 1_555 1_555 1_555 123.1(4) no
C10B N3B C19B 1_555 1_555 1_555 117.2(4) no
C11B N3B C19B 1_555 1_555 1_555 119.6(4) no
O1A C1A N1A 1_555 1_555 1_555 123.1(5) no
O1A C1A N2A 1_555 1_555 1_555 117.3(5) no
N1A C1A N2A 1_555 1_555 1_555 119.5(4) yes
O1B C1B N1B 1_555 1_555 1_555 122.6(4) no
O1B C1B N2B 1_555 1_555 1_555 117.7(4) no
N1B C1B N2B 1_555 1_555 1_555 119.7(4) no
O2A C2A N2A 1_555 1_555 1_555 122.4(5) no
O2A C2A C3A 1_555 1_555 1_555 123.2(5) no
N2A C2A C3A 1_555 1_555 1_555 114.2(4) yes
O2B C2B N2B 1_555 1_555 1_555 123.0(4) no
O2B C2B C3B 1_555 1_555 1_555 122.4(4) no
N2B C2B C3B 1_555 1_555 1_555 114.6(4) no
C2A C3A C4A 1_555 1_555 1_555 120.3(4) yes
C2A C3A C11A 1_555 1_555 1_555 117.6(4) yes
C4A C3A C11A 1_555 1_555 1_555 122.0(4) no
C2B C3B C4B 1_555 1_555 1_555 120.6(4) no
C2B C3B C11B 1_555 1_555 1_555 117.9(4) no
C4B C3B C11B 1_555 1_555 1_555 121.4(4) no
C3A C4A C5A 1_555 1_555 1_555 120.6(4) yes
C3A C4A H1A 1_555 1_555 1_555 119.8(5) no
C5A C4A H1A 1_555 1_555 1_555 119.7(5) no
C3B C4B C5B 1_555 1_555 1_555 120.3(4) no
C3B C4B H1B 1_555 1_555 1_555 119.9(5) no
C5B C4B H1B 1_555 1_555 1_555 119.8(5) no
C4A C5A C6A 1_555 1_555 1_555 121.9(4) no
C4A C5A C10A 1_555 1_555 1_555 117.7(4) yes
C6A C5A C10A 1_555 1_555 1_555 120.3(4) no
C4B C5B C6B 1_555 1_555 1_555 121.3(4) no
C4B C5B C10B 1_555 1_555 1_555 119.7(4) no
C6B C5B C10B 1_555 1_555 1_555 118.8(4) no
C5A C6A C7A 1_555 1_555 1_555 120.1(5) no
C5A C6A H2A 1_555 1_555 1_555 120.4(5) no
C7A C6A H2A 1_555 1_555 1_555 119.4(5) no
C5B C6B C7B 1_555 1_555 1_555 120.3(5) no
C5B C6B H2B 1_555 1_555 1_555 120.1(5) no
C7B C6B H2B 1_555 1_555 1_555 119.7(5) no
C6A C7A C8A 1_555 1_555 1_555 120.4(5) no
C6A C7A H3A 1_555 1_555 1_555 119.7(5) no
C8A C7A H3A 1_555 1_555 1_555 119.9(5) no
C6B C7B C8B 1_555 1_555 1_555 119.9(5) no
C6B C7B H3B 1_555 1_555 1_555 119.2(5) no
C8B C7B H3B 1_555 1_555 1_555 120.9(5) no
C7A C8A C9A 1_555 1_555 1_555 120.9(5) no
C7A C8A H4A 1_555 1_555 1_555 119.5(5) no
C9A C8A H4A 1_555 1_555 1_555 119.6(5) no
C7B C8B C9B 1_555 1_555 1_555 121.0(5) no
C7B C8B H4B 1_555 1_555 1_555 119.4(5) no
C9B C8B H4B 1_555 1_555 1_555 119.7(5) no
C8A C9A C10A 1_555 1_555 1_555 119.8(5) no
C8A C9A H5A 1_555 1_555 1_555 120.5(5) no
C10A C9A H5A 1_555 1_555 1_555 119.8(5) no
C8B C9B C10B 1_555 1_555 1_555 119.0(5) no
C8B C9B H5B 1_555 1_555 1_555 120.3(5) no
C10B C9B H5B 1_555 1_555 1_555 120.7(5) no
N3A C10A C5A 1_555 1_555 1_555 120.4(4) yes
N3A C10A C9A 1_555 1_555 1_555 121.1(4) no
C5A C10A C9A 1_555 1_555 1_555 118.5(4) no
N3B C10B C5B 1_555 1_555 1_555 117.7(5) no
N3B C10B C9B 1_555 1_555 1_555 121.4(5) no
C5B C10B C9B 1_555 1_555 1_555 120.9(5) no
N1A C11A N3A 1_555 1_555 1_555 118.1(4) yes
N1A C11A C3A 1_555 1_555 1_555 125.2(4) yes
N3A C11A C3A 1_555 1_555 1_555 116.7(4) yes
N1B C11B N3B 1_555 1_555 1_555 118.4(4) no
N1B C11B C3B 1_555 1_555 1_555 124.0(4) no
N3B C11B C3B 1_555 1_555 1_555 117.6(4) no
N2A C12A C13A 1_555 1_555 1_555 120.4(4) no
N2A C12A C17A 1_555 1_555 1_555 118.8(4) no
C13A C12A C17A 1_555 1_555 1_555 120.7(5) no
N2B C12B C13B 1_555 1_555 1_555 119.8(4) no
N2B C12B C17B 1_555 1_555 1_555 120.8(4) no
C13B C12B C17B 1_555 1_555 1_555 119.3(4) no
Br1A C13A C12A 1_555 1_555 1_555 122.0(4) no
Br1A C13A C14A 1_555 1_555 1_555 116.3(4) no
C12A C13A C14A 1_555 1_555 1_555 121.7(5) no
Br1B C13B C12B 1_555 1_555 1_555 119.9(4) no
Br1B C13B C14B 1_555 1_555 1_555 118.1(4) no
C12B C13B C14B 1_555 1_555 1_555 122.0(4) no
C13A C14A C15A 1_555 1_555 1_555 117.1(5) no
C13A C14A H6A 1_555 1_555 1_555 122.2(5) no
C15A C14A H6A 1_555 1_555 1_555 120.8(5) no
C13B C14B C15B 1_555 1_555 1_555 116.9(5) no
C13B C14B H6B 1_555 1_555 1_555 121.3(5) no
C15B C14B H6B 1_555 1_555 1_555 121.8(5) no
Br2A C15A C14A 1_555 1_555 1_555 118.7(4) no
Br2A C15A C16A 1_555 1_555 1_555 119.7(4) no
C14A C15A C16A 1_555 1_555 1_555 121.6(5) no
Br2B C15B C14B 1_555 1_555 1_555 118.0(4) no
Br2B C15B C16B 1_555 1_555 1_555 119.1(4) no
C14B C15B C16B 1_555 1_555 1_555 123.0(5) no
C15A C16A C17A 1_555 1_555 1_555 120.7(5) no
C15A C16A H7A 1_555 1_555 1_555 119.0(5) no
C17A C16A H7A 1_555 1_555 1_555 120.3(5) no
C15B C16B C17B 1_555 1_555 1_555 120.6(4) no
C15B C16B H7B 1_555 1_555 1_555 119.5(5) no
C17B C16B H7B 1_555 1_555 1_555 119.9(5) no
C12A C17A C16A 1_555 1_555 1_555 118.2(5) no
C12A C17A C18A 1_555 1_555 1_555 122.9(5) no
C16A C17A C18A 1_555 1_555 1_555 118.9(5) no
C12B C17B C16B 1_555 1_555 1_555 118.2(5) no
C12B C17B C18B 1_555 1_555 1_555 121.5(4) no
C16B C17B C18B 1_555 1_555 1_555 120.3(4) no
C17A C18A H8A 1_555 1_555 1_555 109.6(5) no
C17A C18A H9A 1_555 1_555 1_555 110.6(5) no
C17A C18A H10A 1_555 1_555 1_555 109.2(5) no
H8A C18A H9A 1_555 1_555 1_555 109.8(6) no
H8A C18A H10A 1_555 1_555 1_555 108.1(6) no
H9A C18A H10A 1_555 1_555 1_555 109.4(6) no
C17B C18B H8B 1_555 1_555 1_555 108.8(5) no
C17B C18B H9B 1_555 1_555 1_555 109.5(5) no
C17B C18B H10B 1_555 1_555 1_555 110.1(5) no
H8B C18B H9B 1_555 1_555 1_555 109.0(5) no
H8B C18B H10B 1_555 1_555 1_555 109.4(5) no
H9B C18B H10B 1_555 1_555 1_555 110.1(6) no
N3A C19A C20A 1_555 1_555 1_555 121.4(4) no
N3A C19A C24A 1_555 1_555 1_555 117.4(4) no
C20A C19A C24A 1_555 1_555 1_555 121.1(5) no
N3B C19B C20B 1_555 1_555 1_555 120.9(4) no
N3B C19B C24B 1_555 1_555 1_555 118.0(4) no
C20B C19B C24B 1_555 1_555 1_555 121.0(5) no
C19A C20A C21A 1_555 1_555 1_555 118.9(5) no
C19A C20A H11A 1_555 1_555 1_555 120.5(5) no
C21A C20A H11A 1_555 1_555 1_555 120.7(5) no
C19B C20B C21B 1_555 1_555 1_555 118.4(5) no
C19B C20B H11B 1_555 1_555 1_555 120.9(5) no
C21B C20B H11B 1_555 1_555 1_555 120.6(5) no
C20A C21A C22A 1_555 1_555 1_555 121.4(5) no
C20A C21A H12A 1_555 1_555 1_555 119.4(5) no
C22A C21A H12A 1_555 1_555 1_555 119.2(5) no
C20B C21B C22B 1_555 1_555 1_555 122.3(5) no
C20B C21B H12B 1_555 1_555 1_555 119.0(5) no
C22B C21B H12B 1_555 1_555 1_555 118.6(5) no
C21A C22A C23A 1_555 1_555 1_555 117.9(4) no
C21A C22A C25A 1_555 1_555 1_555 123.3(5) no
C23A C22A C25A 1_555 1_555 1_555 118.8(4) no
C21B C22B C23B 1_555 1_555 1_555 117.8(4) no
C21B C22B C25B 1_555 1_555 1_555 124.2(5) no
C23B C22B C25B 1_555 1_555 1_555 118.0(5) no
C22A C23A C24A 1_555 1_555 1_555 121.7(5) no
C22A C23A H13A 1_555 1_555 1_555 119.3(5) no
C24A C23A H13A 1_555 1_555 1_555 118.9(5) no
C22B C23B C24B 1_555 1_555 1_555 121.1(5) no
C22B C23B H13B 1_555 1_555 1_555 119.7(5) no
C24B C23B H13B 1_555 1_555 1_555 119.2(5) no
C19A C24A C23A 1_555 1_555 1_555 119.0(5) no
C19A C24A H14A 1_555 1_555 1_555 120.4(5) no
C23A C24A H14A 1_555 1_555 1_555 120.7(5) no
C19B C24B C23B 1_555 1_555 1_555 119.3(5) no
C19B C24B H14B 1_555 1_555 1_555 120.3(5) no
C23B C24B H14B 1_555 1_555 1_555 120.4(5) no
C22A C25A C26A 1_555 1_555 1_555 109.6(4) no
C22A C25A C27A 1_555 1_555 1_555 112.1(5) no
C22A C25A C28A 1_555 1_555 1_555 108.4(4) no
C26A C25A C27A 1_555 1_555 1_555 108.1(5) no
C26A C25A C28A 1_555 1_555 1_555 110.2(5) no
C27A C25A C28A 1_555 1_555 1_555 108.4(5) no
C22B C25B C26B 1_555 1_555 1_555 110.1(4) no
C22B C25B C27B 1_555 1_555 1_555 111.6(5) no
C22B C25B C28B 1_555 1_555 1_555 108.8(4) no
C26B C25B C27B 1_555 1_555 1_555 108.1(5) no
C26B C25B C28B 1_555 1_555 1_555 109.8(5) no
C27B C25B C28B 1_555 1_555 1_555 108.4(5) no
C25A C26A H15A 1_555 1_555 1_555 109.8(5) no
C25A C26A H16A 1_555 1_555 1_555 109.2(5) no
C25A C26A H17A 1_555 1_555 1_555 109.8(5) no
H15A C26A H16A 1_555 1_555 1_555 108.8(6) no
H15A C26A H17A 1_555 1_555 1_555 110.0(6) no
H16A C26A H17A 1_555 1_555 1_555 109.3(6) no
C25B C26B H15B 1_555 1_555 1_555 109.7(5) no
C25B C26B H16B 1_555 1_555 1_555 109.7(5) no
C25B C26B H17B 1_555 1_555 1_555 109.9(5) no
H15B C26B H16B 1_555 1_555 1_555 108.8(6) no
H15B C26B H17B 1_555 1_555 1_555 109.4(6) no
H16B C26B H17B 1_555 1_555 1_555 109.3(6) no
C25A C27A H18A 1_555 1_555 1_555 110.2(5) no
C25A C27A H19A 1_555 1_555 1_555 109.4(5) no
C25A C27A H20A 1_555 1_555 1_555 109.6(5) no
H18A C27A H19A 1_555 1_555 1_555 109.5(6) no
H18A C27A H20A 1_555 1_555 1_555 109.4(6) no
H19A C27A H20A 1_555 1_555 1_555 108.7(6) no
C25B C27B H18B 1_555 1_555 1_555 110.5(5) no
C25B C27B H19B 1_555 1_555 1_555 109.8(5) no
C25B C27B H20B 1_555 1_555 1_555 109.3(5) no
H18B C27B H19B 1_555 1_555 1_555 109.8(5) no
H18B C27B H20B 1_555 1_555 1_555 109.2(6) no
H19B C27B H20B 1_555 1_555 1_555 108.2(6) no
C25A C28A H21A 1_555 1_555 1_555 109.5(5) no
C25A C28A H22A 1_555 1_555 1_555 109.6(6) no
C25A C28A H23A 1_555 1_555 1_555 109.7(5) no
H21A C28A H22A 1_555 1_555 1_555 109.5(6) no
H21A C28A H23A 1_555 1_555 1_555 109.2(7) no
H22A C28A H23A 1_555 1_555 1_555 109.4(6) no
C25B C28B H21B 1_555 1_555 1_555 110.6(5) no
C25B C28B H22B 1_555 1_555 1_555 110.5(6) no
C25B C28B H23B 1_555 1_555 1_555 109.3(5) no
H21B C28B H22B 1_555 1_555 1_555 110.0(6) no
H21B C28B H23B 1_555 1_555 1_555 108.4(6) no
H22B C28B H23B 1_555 1_555 1_555 108.0(6) no
O3A C29A H25A 1_555 1_555 1_555 109.2(6) no
O3A C29A H26A 1_555 1_555 1_555 111.4(7) no
O3A C29A H27A 1_555 1_555 1_555 110.2(7) no
H25A C29A H26A 1_555 1_555 1_555 108.6(8) no
H25A C29A H27A 1_555 1_555 1_555 107.5(7) no
H26A C29A H27A 1_555 1_555 1_555 109.8(7) no
O3B C29B H25B 1_555 1_555 1_555 110.3(7) no
O3B C29B H26B 1_555 1_555 1_555 110.3(8) no
O3B C29B H27B 1_555 1_555 1_555 110.2(7) no
H25B C29B H26B 1_555 1_555 1_555 108.9(7) no
H25B C29B H27B 1_555 1_555 1_555 108.3(8) no
H26B C29B H27B 1_555 1_555 1_555 108.7(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C13A 1_555 1_555 1.895(5) no
Br1B C13B 1_555 1_555 1.893(5) no
Br2A C15A 1_555 1_555 1.886(5) no
Br2B C15B 1_555 1_555 1.909(5) no
O1A C1A 1_555 1_555 1.219(6) no
O1B C1B 1_555 1_555 1.226(6) no
O2A C2A 1_555 1_555 1.218(6) no
O2B C2B 1_555 1_555 1.216(6) no
O3A C29A 1_555 1_555 1.379(8) no
O3B C29B 1_555 1_555 1.373(9) no
N1A C1A 1_555 1_555 1.378(7) yes
N1A C11A 1_555 1_555 1.314(6) yes
N1B C1B 1_555 1_555 1.352(7) no
N1B C11B 1_555 1_555 1.332(6) no
N2A C1A 1_555 1_555 1.435(6) yes
N2A C2A 1_555 1_555 1.379(6) yes
N2A C12A 1_555 1_555 1.445(6) yes
N2B C1B 1_555 1_555 1.435(6) no
N2B C2B 1_555 1_555 1.373(7) no
N2B C12B 1_555 1_555 1.436(6) no
N3A C10A 1_555 1_555 1.389(6) yes
N3A C11A 1_555 1_555 1.382(6) yes
N3A C19A 1_555 1_555 1.451(6) yes
N3B C10B 1_555 1_555 1.414(6) no
N3B C11B 1_555 1_555 1.370(6) no
N3B C19B 1_555 1_555 1.459(6) no
C2A C3A 1_555 1_555 1.489(7) yes
C2B C3B 1_555 1_555 1.467(7) no
C3A C4A 1_555 1_555 1.368(7) yes
C3A C11A 1_555 1_555 1.429(6) yes
C3B C4B 1_555 1_555 1.360(7) no
C3B C11B 1_555 1_555 1.428(7) no
C4A C5A 1_555 1_555 1.418(7) yes
C4B C5B 1_555 1_555 1.421(7) no
C5A C6A 1_555 1_555 1.396(7) no
C5A C10A 1_555 1_555 1.413(7) no
C5B C6B 1_555 1_555 1.407(7) no
C5B C10B 1_555 1_555 1.411(7) no
C6A C7A 1_555 1_555 1.368(7) no
C6B C7B 1_555 1_555 1.362(7) no
C7A C8A 1_555 1_555 1.400(7) no
C7B C8B 1_555 1_555 1.417(8) no
C8A C9A 1_555 1_555 1.370(7) no
C8B C9B 1_555 1_555 1.373(8) no
C9A C10A 1_555 1_555 1.422(7) no
C9B C10B 1_555 1_555 1.387(8) no
C12A C13A 1_555 1_555 1.381(7) no
C12A C17A 1_555 1_555 1.386(7) no
C12B C13B 1_555 1_555 1.406(7) no
C12B C17B 1_555 1_555 1.399(7) no
C13A C14A 1_555 1_555 1.405(7) no
C13B C14B 1_555 1_555 1.383(7) no
C14A C15A 1_555 1_555 1.381(8) no
C14B C15B 1_555 1_555 1.373(7) no
C15A C16A 1_555 1_555 1.392(7) no
C15B C16B 1_555 1_555 1.370(7) no
C16A C17A 1_555 1_555 1.395(7) no
C16B C17B 1_555 1_555 1.391(7) no
C17A C18A 1_555 1_555 1.500(8) no
C17B C18B 1_555 1_555 1.493(7) no
C19A C20A 1_555 1_555 1.381(7) no
C19A C24A 1_555 1_555 1.385(7) no
C19B C20B 1_555 1_555 1.380(7) no
C19B C24B 1_555 1_555 1.381(7) no
C20A C21A 1_555 1_555 1.389(7) no
C20B C21B 1_555 1_555 1.386(7) no
C21A C22A 1_555 1_555 1.401(7) no
C21B C22B 1_555 1_555 1.373(7) no
C22A C23A 1_555 1_555 1.381(8) no
C22A C25A 1_555 1_555 1.533(7) no
C22B C23B 1_555 1_555 1.398(7) no
C22B C25B 1_555 1_555 1.538(7) no
C23A C24A 1_555 1_555 1.387(7) no
C23B C24B 1_555 1_555 1.380(7) no
C25A C26A 1_555 1_555 1.541(8) no
C25A C27A 1_555 1_555 1.534(8) no
C25A C28A 1_555 1_555 1.541(8) no
C25B C26B 1_555 1_555 1.536(8) no
C25B C27B 1_555 1_555 1.536(8) no
C25B C28B 1_555 1_555 1.545(8) no
