#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012652.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_2012652
loop_
_publ_author_name
'Vojnović, Marija'
'Jozić, Dražan'
'Giester, Gerald'
'Perić, Berislav'
'Planinić, Pavica'
'Brničević, Nevenka'
_publ_section_title
;
 Bis(tetramethylammonium)
 hexaaquadodeca-μ-bromo-octahedro-hexatantalum tetrabromide
 dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m219
_journal_page_last               m220
_journal_paper_doi               10.1107/S0108270102001841
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C4 H12 N)2 [Ta6 Br12 (H2 O)6] Br4 , 2H2O'
_chemical_formula_moiety
'2C4 H12 N + , Br12 H12 O6 Ta6 2+ , 4Br - , 2H2 O'
_chemical_formula_structural     '(C4 H12 N)2 [Ta6 Br12 (H2 O)6] Br4 , 2H2O'
_chemical_formula_sum            'C8 H40 Br16 N2 O8 Ta6'
_chemical_formula_weight         2656.52
_chemical_name_systematic
;
Hexaaquadodecabromohexatantalum(I,II) bis(tetramethylammonium) tetrabromide
dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 127.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.388(5)
_cell_length_b                   12.470(2)
_cell_length_c                   18.425(4)
_cell_measurement_reflns_used    12960
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.11
_cell_volume                     4431(2)
_computing_cell_refinement       'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SCALEPACK
_computing_molecular_graphics
'ATOMS (Dowty, 2001) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12960
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    29.214
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.50
_refine_diff_density_min         -2.94
_refine_ls_extinction_coef       0.000407(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0172P)²+7.5089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                5864
_reflns_number_total             6770
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1533.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012652
_cod_database_fobs_code          2012652
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ta1 0.080070(10) 0.03713(2) 0.388980(10) 0.00850(10) Uani d . 1.000 Ta
Ta2 0.049720(10) -0.07905(2) 0.231220(10) 0.00800(10) Uani d . 1.000 Ta
Ta3 0.050250(10) 0.15270(2) 0.232010(10) 0.00730(10) Uani d . 1.000 Ta
Br1 0.16010(2) -0.11177(4) 0.39981(3) 0.01550(10) Uani d . 1.000 Br
Br2 0.16237(2) 0.18203(4) 0.40035(3) 0.01510(10) Uani d . 1.000 Br
Br3 0.12420(3) 0.03649(4) 0.20262(3) 0.01310(10) Uani d . 1.000 Br
Br4 -0.03680(3) -0.10527(4) 0.05444(3) 0.01600(10) Uani d . 1.000 Br
Br5 -0.03692(3) 0.18220(4) 0.05530(3) 0.01460(10) Uani d . 1.000 Br
Br6 0.00000 -0.25283(6) 0.25000 0.0134(2) Uani d . 1.000 Br
Br7 0.00000 0.32656(5) 0.25000 0.0119(2) Uani d . 1.000 Br
O1 0.1667(2) 0.0369(3) 0.5383(3) 0.0219(11) Uani d . 1.000 O
O2 0.1033(2) -0.2068(3) 0.2090(3) 0.0204(11) Uani d . 1.000 O
O3 0.10595(18) 0.2794(3) 0.2107(3) 0.0154(10) Uani d . 1.000 O
N1 0.1340(3) 0.4643(4) 0.0194(3) 0.0275(14) Uani d . 1.000 N
C1 0.1998(4) 0.4732(9) 0.1129(5) 0.056(3) Uani d . 1.000 C
C2 0.0934(6) 0.5634(10) 0.0011(8) 0.084(4) Uani d . 1.000 C
C3 0.1439(6) 0.4505(12) -0.0519(7) 0.100(6) Uani d . 1.000 C
C4 0.0941(6) 0.3718(10) 0.0179(8) 0.094(5) Uani d . 1.000 C
O4 0.2440(3) 0.1275(5) 0.1384(3) 0.0461(16) Uani d . 1.000 O
Br8 0.09383(4) 0.53616(5) 0.21614(6) 0.0376(2) Uani d . 1.000 Br
Br9 0.27148(3) 0.27570(5) 0.30937(4) 0.0245(2) Uani d . 1.000 Br
H11 0.174(5) 0.084(5) 0.583(4) 0.08(3) Uiso d . 1.000 H
H12 0.193(4) -0.025(4) 0.570(4) 0.05(2) Uiso d . 1.000 H
H21 0.098(4) -0.280(3) 0.219(6) 0.08(3) Uiso d . 1.000 H
H22 0.139(3) -0.210(6) 0.202(5) 0.05(2) Uiso d . 1.000 H
H31 0.1538(14) 0.275(6) 0.239(5) 0.07(3) Uiso d . 1.000 H
H32 0.096(3) 0.352(2) 0.215(5) 0.05(2) Uiso d . 1.000 H
H1A 0.22212 0.40441 0.13253 0.0843 Uiso calc R 1.000 H
H1B 0.19075 0.49730 0.15411 0.0843 Uiso calc R 1.000 H
H1C 0.22959 0.52376 0.11302 0.0843 Uiso calc R 1.000 H
H2A 0.08764 0.57212 0.04782 0.1259 Uiso calc R 1.000 H
H2B 0.04877 0.55777 -0.05776 0.1259 Uiso calc R 1.000 H
H2C 0.11771 0.62421 0.00143 0.1259 Uiso calc R 1.000 H
H3A 0.10029 0.45989 -0.11157 0.1506 Uiso calc R 1.000 H
H3B 0.16134 0.37979 -0.04737 0.1506 Uiso calc R 1.000 H
H3C 0.17641 0.50279 -0.04293 0.1506 Uiso calc R 1.000 H
H4A 0.11609 0.30577 0.02195 0.1407 Uiso calc R 1.000 H
H4B 0.04755 0.37300 -0.03830 0.1407 Uiso calc R 1.000 H
H4C 0.09305 0.37721 0.06901 0.1407 Uiso calc R 1.000 H
H41 0.283(4) 0.085(8) 0.155(6) 0.08(4) Uiso d . 1.000 H
H42 0.251(4) 0.133(8) 0.194(3) 0.08(3) Uiso d . 1.000 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ta Ta -0.7052 6.5227 '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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Ta1 Br2 . . 89.09(4) no
Br1 Ta1 O1 . . 78.72(13) no
Br1 Ta1 Br4 . 2_555 87.21(4) no
Br1 Ta1 Br5 . 2_555 158.27(3) no
Br2 Ta1 O1 . . 78.44(13) no
Br2 Ta1 Br4 . 2_555 157.66(3) no
Br2 Ta1 Br5 . 2_555 87.93(4) no
Br4 Ta1 O1 2_555 . 79.23(13) no
Br5 Ta1 O1 2_555 . 79.60(13) no
Br4 Ta1 Br5 2_555 2_555 87.42(4) no
Br1 Ta2 Br3 . . 89.33(3) no
Br1 Ta2 Br4 . . 157.78(4) no
Br1 Ta2 Br6 . . 86.38(3) no
Br1 Ta2 O2 . . 79.36(12) no
Br3 Ta2 Br4 . . 87.02(4) no
Br3 Ta2 Br6 . . 157.27(4) no
Br3 Ta2 O2 . . 78.52(13) no
Br4 Ta2 Br6 . . 88.57(3) no
Br4 Ta2 O2 . . 78.43(12) no
Br6 Ta2 O2 . . 78.75(13) no
Br2 Ta3 Br3 . . 88.29(3) no
Br2 Ta3 Br5 . . 157.40(4) no
Br2 Ta3 Br7 . . 87.97(3) no
Br2 Ta3 O3 . . 78.81(12) no
Br3 Ta3 Br5 . . 87.60(4) no
Br3 Ta3 Br7 . . 157.45(4) no
Br3 Ta3 O3 . . 77.78(12) no
Br5 Ta3 Br7 . . 87.36(3) no
Br5 Ta3 O3 . . 78.60(12) no
Br7 Ta3 O3 . . 79.68(12) no
Ta1 Br1 Ta2 . . 67.67(3) no
Ta1 Br2 Ta3 . . 67.30(3) no
Ta2 Br3 Ta3 . . 67.12(4) no
Ta1 Br4 Ta2 2_555 . 68.12(3) no
Ta1 Br5 Ta3 2_555 . 68.03(3) no
Ta2 Br6 Ta2 . 2_555 67.59(4) no
Ta3 Br7 Ta3 . 2_555 67.63(3) no
Ta1 O1 H11 . . 128(5) no
Ta1 O1 H12 . . 123(3) no
H11 O1 H12 . . 106(5) no
Ta2 O2 H21 . . 119(7) no
Ta2 O2 H22 . . 137(5) no
H21 O2 H22 . . 103(8) no
Ta3 O3 H31 . . 122(4) no
Ta3 O3 H32 . . 116(5) no
H31 O3 H32 . . 108(7) no
H41 O4 H42 . . 102(8) no
C1 N1 C3 . . 113.1(9) no
C1 N1 C4 . . 108.0(7) no
C2 N1 C3 . . 110.0(8) no
C2 N1 C4 . . 107.5(10) no
C3 N1 C4 . . 110.5(8) no
C1 N1 C2 . . 107.5(7) no
N1 C1 H1A . . 109.50 no
N1 C1 H1B . . 109.60 no
H1A C1 H1B . . 109.49 no
H1A C1 H1C . . 109.38 no
H1B C1 H1C . . 109.42 no
N1 C1 H1C . . 109.45 no
N1 C2 H2B . . 109.43 no
N1 C2 H2C . . 109.38 no
N1 C2 H2A . . 109.48 no
H2A C2 H2C . . 109.49 no
H2B C2 H2C . . 109.50 no
H2A C2 H2B . . 109.55 no
N1 C3 H3A . . 109.46 no
N1 C3 H3B . . 109.45 no
H3A C3 H3B . . 109.44 no
H3A C3 H3C . . 109.49 no
N1 C3 H3C . . 109.50 no
H3B C3 H3C . . 109.50 no
N1 C4 H4B . . 109.49 no
N1 C4 H4C . . 109.56 no
N1 C4 H4A . . 109.46 no
H4A C4 H4C . . 109.45 no
H4B C4 H4C . . 109.45 no
H4A C4 H4B . . 109.42 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
Ta1 Ta3 . . 2.8975(7) no
Ta1 Ta2 . 2_555 2.9054(7) no
Ta1 Ta2 . . 2.9090(7) no
Ta1 Ta3 . 2_555 2.9111(7) no
Ta2 Ta3 . . 2.8899(7) no
Ta2 Ta2 . 2_555 2.9008(7) no
Ta2 Ta1 . 2_555 2.9054(7) no
Ta2 Ta1 . . 2.9090(7) no
Ta3 Ta2 . . 2.8899(7) no
Ta3 Ta1 . . 2.8975(7) no
Ta3 Ta3 . 2_555 2.9045(7) no
Ta3 Ta1 . 2_555 2.9111(7) no
Ta1 Br1 . . 2.6115(8) no
Ta1 Br2 . . 2.6120(8) no
Ta1 O1 . . 2.218(4) no
Ta1 Br4 . 2_555 2.5885(9) no
Ta1 Br5 . 2_555 2.5993(9) no
Ta2 Br1 . . 2.6126(7) no
Ta2 Br3 . . 2.6124(10) no
Ta2 Br4 . . 2.5990(7) no
Ta2 Br6 . . 2.6076(9) no
Ta2 O2 . . 2.251(5) no
Ta3 Br2 . . 2.6170(7) no
Ta3 Br3 . . 2.6156(10) no
Ta3 Br5 . . 2.6043(7) no
Ta3 Br7 . . 2.6095(8) no
Ta3 O3 . . 2.269(5) no
O1 H11 . . 0.94(7) no
O1 H12 . . 0.94(6) no
O2 H21 . . 0.96(5) no
O2 H22 . . 0.96(9) no
O3 H31 . . 0.94(7) no
O3 H32 . . 0.95(3) no
O4 H41 . . 0.96(11) no
O4 H42 . . 0.93(6) no
N1 C1 . . 1.473(9) no
N1 C4 . . 1.498(16) no
N1 C3 . . 1.484(15) no
N1 C2 . . 1.487(15) no
C1 H1B . . 0.9595 no
C1 H1A . . 0.9602 no
C1 H1C . . 0.9609 no
C2 H2B . . 0.9596 no
C2 H2A . . 0.9595 no
C2 H2C . . 0.9603 no
C3 H3B . . 0.9602 no
C3 H3C . . 0.9595 no
C3 H3A . . 0.9603 no
C4 H4C . . 0.9600 no
C4 H4A . . 0.9603 no
C4 H4B . . 0.9603 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ta1 Ta1 4.1227(9) 2_555 no
Ta2 Ta3 4.0960(10) 2_555 no
Ta3 Ta2 4.0960(10) 2_555 no
Br1 O4 3.541(5) 4_555 no
Br1 C1 3.719(11) 6_545 no
Br3 C1 3.569(9) 6_545 no
Br4 Br5 3.5625(13) 3_555 no
Br4 C4 3.535(13) 3_555 no
Br5 Br4 3.5625(13) 3_555 no
Br5 C2 3.360(13) 3_565 no
Br6 Br8 3.7811(14) 1_545 no
Br6 Br8 3.7811(14) 2_545 no
Br7 Br8 3.7689(13) 2_555 no
Br7 Br8 3.7689(13) . no
Br8 Br7 3.7689(13) . no
Br8 C3 3.660(11) 4_565 no
Br8 Br7 3.7689(13) . no
Br8 O2 3.222(4) 1_565 no
Br8 O3 3.223(4) . no
Br8 O4 3.339(7) 6_555 no
Br8 Br6 3.7811(14) 2_565 no
Br8 Br6 3.7811(14) 1_565 no
Br9 O3 3.259(5) . no
Br9 O4 3.347(6) . no
Br9 O2 3.279(6) 6_555 no
Br9 O1 3.230(4) 7_556 no
Br3 H1C 3.0742 6_545 no
Br4 H4A 2.9393 3_555 no
Br5 H2C 2.8777 3_565 no
Br8 H2A 3.0445 . no
Br8 H41 2.51(10) 6_555 no
Br8 H3A 3.0809 4_565 no
Br8 H32 2.30(3) . no
Br8 H1B 3.2303 . no
Br8 H4B 3.1746 3_565 no
Br8 H2B 3.0917 3_565 no
Br8 H21 2.29(4) 1_565 no
Br9 H31 2.32(7) . no
Br9 H42 2.58(8) . no
Br9 H11 2.35(6) 7_556 no
Br9 H22 2.32(9) 6_555 no
Br9 H1A 3.1369 . no
O1 O4 2.627(7) 4_555 no
O1 Br9 3.230(4) 7_556 no
O2 Br9 3.279(6) 6_545 no
O2 Br8 3.222(4) 1_545 no
O3 Br9 3.259(5) . no
O3 Br8 3.223(4) . no
O4 O1 2.627(7) 4_554 no
O4 Br9 3.347(6) . no
O4 Br1 3.541(5) 4_554 no
O4 Br8 3.339(7) 6_545 no
O1 H41 2.74(10) 4_555 no
O3 H4C 2.7197 . no
O4 H12 1.69(6) 4_554 no
C1 Br1 3.719(11) 6_555 no
C1 Br3 3.569(9) 6_555 no
C2 Br5 3.360(13) 3_565 no
C3 Br8 3.660(11) 4_564 no
C4 Br4 3.535(13) 3_555 no
H1A H4A 2.4293 . no
H1A Br9 3.1369 . no
H1B Br8 3.2303 . no
H1B H2A 2.2362 . no
H1B H4C 2.4093 . no
H1C H3C 2.3334 . no
H1C Br3 3.0742 6_555 no
H1C H2C 2.5246 . no
H2A Br8 3.0445 . no
H2A H4C 2.4524 . no
H2A H1B 2.2362 . no
H2B H4B 2.3348 . no
H2B H3A 2.3614 . no
H2B Br8 3.0917 3_565 no
H2C Br5 2.8777 3_565 no
H2C H1C 2.5246 . no
H2C H3C 2.5382 . no
H3A H2B 2.3614 . no
H3A Br8 3.0809 4_564 no
H3B H4A 2.3295 . no
H3C H2C 2.5382 . no
H3C H1C 2.3334 . no
H4A H3B 2.3295 . no
H4A Br4 2.9393 3_555 no
H4A H1A 2.4293 . no
H4B H2B 2.3348 . no
H4B Br8 3.1746 3_565 no
H4C O3 2.7197 . no
H4C H1B 2.4093 . no
H4C H2A 2.4524 . no
H11 Br9 2.35(6) 7_556 no
H12 O4 1.69(6) 4_555 no
H12 H41 1.90(13) 4_555 no
H12 H42 2.25(9) 4_555 no
H21 Br8 2.29(4) 1_545 no
H22 Br9 2.32(9) 6_545 no
H31 Br9 2.32(7) . no
H32 Br8 2.30(3) . no
H41 H12 1.90(13) 4_554 no
H41 O1 2.74(10) 4_554 no
H41 Br8 2.51(10) 6_545 no
H42 Br9 2.58(8) . no
H42 H12 2.25(9) 4_554 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H11 Br9 7_556 0.94(7) 2.35(6) 3.230(4) 156(10) yes
O1 H12 O4 4_555 0.94(6) 1.69(6) 2.627(7) 173(8) yes
O2 H21 Br8 1_545 0.96(5) 2.29(4) 3.222(4) 164(8) yes
O2 H22 Br9 6_545 0.96(9) 2.32(9) 3.279(6) 177(6) yes
O3 H31 Br9 . 0.94(7) 2.32(7) 3.259(5) 176(3) yes
O3 H32 Br8 . 0.95(3) 2.30(3) 3.223(4) 163(8) yes
O4 H41 Br8 6_545 0.96(11) 2.51(10) 3.339(7) 144(7) yes
O4 H42 Br9 . 0.93(6) 2.58(8) 3.347(6) 140(8) yes
C2 H2C Br5 3_565 0.96 2.8777 3.360(13) 112 no
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Br2 Ta1 Br1 Ta2 . . . -100.16(3) no
O1 Ta1 Br1 Ta2 . . . -178.56(14) no
Br4 Ta1 Br1 Ta2 2_555 . . 101.87(3) no
Br5 Ta1 Br1 Ta2 2_555 . . 177.75(6) no
Br1 Ta1 Br2 Ta3 . . . 100.93(3) no
O1 Ta1 Br2 Ta3 . . . 179.60(13) no
Br4 Ta1 Br2 Ta3 2_555 . . -178.68(6) no
Br5 Ta1 Br2 Ta3 2_555 . . -100.60(3) no
Br1 Ta1 Br4 Ta2 . 2_555 2_555 -100.10(3) no
Br2 Ta1 Br4 Ta2 . 2_555 2_555 179.14(6) no
O1 Ta1 Br4 Ta2 . 2_555 2_555 -179.14(13) no
Br1 Ta1 Br5 Ta3 . 2_555 2_555 -176.26(6) no
Br2 Ta1 Br5 Ta3 . 2_555 2_555 101.43(3) no
O1 Ta1 Br5 Ta3 . 2_555 2_555 -179.95(12) no
Br3 Ta2 Br1 Ta1 . . . 100.43(3) no
Br4 Ta2 Br1 Ta1 . . . -179.14(6) no
Br6 Ta2 Br1 Ta1 . . . -101.91(3) no
O2 Ta2 Br1 Ta1 . . . 178.87(13) no
Br1 Ta2 Br3 Ta3 . . . -100.96(3) no
Br4 Ta2 Br3 Ta3 . . . 100.98(3) no
Br6 Ta2 Br3 Ta3 . . . -179.93(4) no
O2 Ta2 Br3 Ta3 . . . 179.77(12) no
Br1 Ta2 Br4 Ta1 . . 2_555 177.37(6) no
Br3 Ta2 Br4 Ta1 . . 2_555 -101.75(4) no
Br6 Ta2 Br4 Ta1 . . 2_555 100.56(3) no
O2 Ta2 Br4 Ta1 . . 2_555 179.37(13) no
Br1 Ta2 Br6 Ta2 . . 2_555 100.77(3) no
Br3 Ta2 Br6 Ta2 . . 2_555 -179.68(4) no
Br4 Ta2 Br6 Ta2 . . 2_555 -100.89(3) no
O2 Ta2 Br6 Ta2 . . 2_555 -179.37(12) no
Br3 Ta3 Br2 Ta1 . . . -101.38(3) no
Br5 Ta3 Br2 Ta1 . . . 179.03(6) no
Br7 Ta3 Br2 Ta1 . . . 100.86(3) no
O3 Ta3 Br2 Ta1 . . . -179.26(13) no
Br2 Ta3 Br3 Ta2 . . . 101.11(3) no
Br5 Ta3 Br3 Ta2 . . . -101.12(3) no
Br7 Ta3 Br3 Ta2 . . . -178.34(4) no
O3 Ta3 Br3 Ta2 . . . -179.97(12) no
Br2 Ta3 Br5 Ta1 . . 2_555 -179.23(6) no
Br3 Ta3 Br5 Ta1 . . 2_555 101.05(4) no
Br7 Ta3 Br5 Ta1 . . 2_555 -100.93(3) no
O3 Ta3 Br5 Ta1 . . 2_555 179.06(12) no
Br2 Ta3 Br7 Ta3 . . 2_555 -101.44(3) no
Br3 Ta3 Br7 Ta3 . . 2_555 177.95(4) no
Br5 Ta3 Br7 Ta3 . . 2_555 100.68(3) no
O3 Ta3 Br7 Ta3 . . 2_555 179.57(12) no
