#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332371
loop_
_publ_author_name
'Fei, Zhaofu'
'Geldbach, Tilmann J.'
'Scopelliti, Rosario'
'Dyson, Paul J.'
_publ_section_title
;
 Metal−Organic Frameworks Derived from Imidazolium Dicarboxylates
 and Group I and II Salts
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6331
_journal_page_last               6337
_journal_paper_doi               10.1021/ic060297n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H32 Ba5 Br3 N10 O29.11, 2(Br), 12(O)'
_chemical_formula_sum            'C36 H32 Ba5 Br5 N10 O41.11'
_chemical_formula_weight         2348.73
_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                105.826(5)
_cell_angle_beta                 103.715(5)
_cell_angle_gamma                95.216(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8185(7)
_cell_length_b                   12.3124(7)
_cell_length_c                   13.1178(5)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.11245
_cell_measurement_theta_min      2.18285
_cell_volume                     1759.22(18)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10295
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.034
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_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)+(0.0679P)²+8.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                4899
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060297nsup1.cif
_cod_data_source_block           pd274
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1759.22(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332371
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
Ba1 Ba 0.0000 0.0000 1.0000 0.01088(14) Uani 1 2 d SU . .
Ba2 Ba -0.02305(3) 0.30582(3) 0.90458(3) 0.01018(12) Uani 1 1 d U . .
Ba3 Ba -0.05583(3) -0.02671(3) 0.65636(3) 0.01399(12) Uani 1 1 d U . .
Br1 Br 0.23306(8) 0.33003(7) 1.13316(7) 0.0388(2) Uani 1 1 d U . .
Br2 Br 0.66340(8) 0.26389(8) 0.28394(8) 0.0466(2) Uani 1 1 d . . .
Br3A Br -0.3167(2) -0.0060(3) 0.4817(3) 0.0306(7) Uani 0.25 1 d PU . .
Br3B Br -0.5000 0.0000 0.5000 0.0976(16) Uani 0.50 2 d SPU . .
O1 O -0.0328(5) -0.1480(4) 0.4584(4) 0.0299(12) Uani 1 1 d U . .
O2 O 0.0292(5) -0.2064(4) 0.3085(4) 0.0299(12) Uani 1 1 d U . .
O3 O -0.0058(4) -0.1603(3) 0.7905(4) 0.0206(9) Uani 1 1 d U A .
O4 O 0.0680(4) -0.2154(4) 0.9382(4) 0.0204(10) Uani 1 1 d U . .
N1 N -0.0548(6) -0.3684(5) 0.4786(5) 0.0269(14) Uani 1 1 d U . .
N2 N -0.0222(5) -0.3714(4) 0.6472(5) 0.0212(12) Uani 1 1 d U . .
C1 C -0.0111(7) -0.2229(5) 0.3848(6) 0.0220(15) Uani 1 1 d U . .
C2 C -0.0309(8) -0.3486(6) 0.3809(6) 0.0320(18) Uani 1 1 d U A .
H2A H -0.0982 -0.3903 0.3164 0.038 Uiso 1 1 calc R . .
H2B H 0.0400 -0.3816 0.3693 0.038 Uiso 1 1 calc R . .
C3 C 0.0280(7) -0.3441(6) 0.5745(6) 0.0259(15) Uani 1 1 d U . .
H3A H 0.1086 -0.3129 0.5884 0.031 Uiso 1 1 calc R . .
C4 C -0.1607(7) -0.4120(6) 0.4915(7) 0.0306(16) Uani 1 1 d U . .
H4A H -0.2341 -0.4364 0.4364 0.037 Uiso 1 1 calc R . .
C5 C -0.1406(7) -0.4133(6) 0.5954(6) 0.0282(16) Uani 1 1 d U . .
H5A H -0.1975 -0.4385 0.6281 0.034 Uiso 1 1 calc R . .
C6 C 0.0389(7) -0.3502(5) 0.7634(6) 0.0230(15) Uani 1 1 d U A .
H6A H 0.1229 -0.3573 0.7705 0.028 Uiso 1 1 calc R . .
H6B H 0.0038 -0.4093 0.7903 0.028 Uiso 1 1 calc R . .
C7 C 0.0316(6) -0.2322(5) 0.8354(6) 0.0162(12) Uani 1 1 d U . .
O5 O 0.0907(4) 0.1151(3) 0.8699(4) 0.0151(9) Uani 1 1 d U A .
O6 O 0.2267(4) 0.0322(4) 0.9563(4) 0.0193(10) Uani 1 1 d U . .
O7 O 0.8423(3) 0.0523(4) 0.8240(3) 0.0156(9) Uani 1 1 d U . .
O8 O 0.7331(4) 0.1927(4) 0.8326(4) 0.0196(10) Uani 1 1 d U . .
N3 N 0.4044(4) 0.1370(4) 0.8954(5) 0.0157(11) Uani 1 1 d U A .
N4 N 0.5593(4) 0.0613(4) 0.8741(5) 0.0148(11) Uani 1 1 d U A .
C8 C 0.1958(5) 0.0968(5) 0.9015(5) 0.0132(12) Uani 1 1 d U A .
C9 C 0.2869(5) 0.1684(5) 0.8695(6) 0.0164(13) Uani 1 1 d U . .
H9A H 0.2598 0.1580 0.7895 0.020 Uiso 1 1 calc R A .
H9B H 0.2918 0.2503 0.9090 0.020 Uiso 1 1 calc R . .
C10 C 0.4521(5) 0.0748(5) 0.8208(6) 0.0165(13) Uani 1 1 d U . .
H10A H 0.4163 0.0453 0.7437 0.020 Uiso 1 1 calc R A .
C11 C 0.4824(5) 0.1627(5) 0.9984(6) 0.0170(13) Uani 1 1 d U . .
H11A H 0.4700 0.2055 1.0659 0.020 Uiso 1 1 calc R A .
C12 C 0.5786(5) 0.1165(5) 0.9866(5) 0.0157(13) Uani 1 1 d U A .
H12A H 0.6469 0.1204 1.0437 0.019 Uiso 1 1 calc R . .
C13 C 0.6428(5) 0.0051(5) 0.8236(6) 0.0161(13) Uani 1 1 d U . .
H13A H 0.6024 -0.0393 0.7461 0.019 Uiso 1 1 calc R A .
H14B H 0.6730 -0.0493 0.8626 0.019 Uiso 1 1 calc R . .
C14 C 0.7473(5) 0.0915(5) 0.8269(5) 0.0145(13) Uani 1 1 d U . .
O9 O 0.2038(4) 0.4072(4) 0.8673(4) 0.0238(11) Uani 1 1 d U . .
O10 O 0.1129(4) 0.5270(4) 0.9653(4) 0.0177(9) Uani 1 1 d U . .
N5 N 0.4217(5) 0.5382(5) 0.9963(6) 0.0348(15) Uani 1 1 d U . .
C15 C 0.2021(5) 0.4972(5) 0.9368(6) 0.0171(13) Uani 1 1 d U . .
C16 C 0.3155(6) 0.5823(7) 0.9931(10) 0.060(3) Uani 1 1 d U . .
H16A H 0.3157 0.6418 0.9554 0.072 Uiso 1 1 calc R . .
H16B H 0.3148 0.6205 1.0698 0.072 Uiso 1 1 calc R . .
C17A C 0.4969(13) 0.5097(13) 0.9569(16) 0.019(5) Uani 0.43(3) 1 d PU . 1
C17B C 0.4502(15) 0.5306(15) 0.8883(19) 0.048(5) Uani 0.57(3) 1 d PU . 2
C18 C 0.4546(16) 0.5156(17) 1.1089(14) 0.114(6) Uani 1 1 d U . .
O29 O 0.1766(4) -0.0613(5) 0.6697(5) 0.0358(13) Uani 1 1 d U A .
O30 O 0.3132(7) 0.3066(7) 0.6882(7) 0.070(2) Uani 1 1 d . . .
O31 O 0.7047(8) 0.2887(7) 0.5561(7) 0.075(2) Uani 1 1 d . . .
O32 O 0.3976(10) 0.2966(11) 0.3474(10) 0.122(4) Uani 1 1 d . . .
O33 O 0.484(4) 0.374(6) 0.523(3) 0.64(6) Uani 1 1 d . . .
O34 O 0.494(2) 0.448(2) 0.321(2) 0.35(2) Uani 1 1 d . . .
O35 O 0.4565(8) 0.7443(9) 0.2972(9) 0.098(3) Uani 1 1 d . . .
O36 O -0.1576(4) 0.4170(4) 0.7714(4) 0.0282(11) Uani 1 1 d U . .
O37A O -0.2570(10) -0.1828(9) 0.6490(10) 0.033(3) Uani 0.473(15) 1 d PU A 1
O37B O -0.2588(9) -0.1748(9) 0.5530(14) 0.059(4) Uani 0.527(15) 1 d PU A 2
O38A O -0.2367(8) 0.0648(8) 0.5326(8) 0.031(3) Uani 0.557(18) 1 d PU A 1
O38B O -0.2391(11) -0.0648(16) 0.4622(11) 0.158(5) Uani 1 1 d U A 2
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'
Ba Ba -0.3244 2.2819 '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_1
_geom_angle_site_symmetry_3
O4 Ba1 O4 180.000(1) 2_557 .
O4 Ba1 O5 77.24(12) 2_557 .
O4 Ba1 O5 102.76(12) . .
O4 Ba1 O5 102.76(12) 2_557 2_557
O4 Ba1 O5 77.24(12) . 2_557
O5 Ba1 O5 180.000(1) . 2_557
O4 Ba1 O7 65.93(13) 2_557 1_455
O4 Ba1 O7 114.07(13) . 1_455
O5 Ba1 O7 59.91(12) . 1_455
O5 Ba1 O7 120.09(12) 2_557 1_455
O4 Ba1 O7 114.07(13) 2_557 2_657
O4 Ba1 O7 65.93(13) . 2_657
O5 Ba1 O7 120.09(12) . 2_657
O5 Ba1 O7 59.91(12) 2_557 2_657
O7 Ba1 O7 180.000(1) 1_455 2_657
O4 Ba1 O6 107.87(13) 2_557 .
O4 Ba1 O6 72.13(13) . .
O5 Ba1 O6 45.98(12) . .
O5 Ba1 O6 134.02(12) 2_557 .
O7 Ba1 O6 103.58(13) 1_455 .
O7 Ba1 O6 76.42(13) 2_657 .
O4 Ba1 O6 72.13(13) 2_557 2_557
O4 Ba1 O6 107.87(13) . 2_557
O5 Ba1 O6 134.02(12) . 2_557
O5 Ba1 O6 45.98(12) 2_557 2_557
O7 Ba1 O6 76.42(13) 1_455 2_557
O7 Ba1 O6 103.58(13) 2_657 2_557
O6 Ba1 O6 180.000(1) . 2_557
O4 Ba1 O3 133.84(13) 2_557 .
O4 Ba1 O3 46.16(14) . .
O5 Ba1 O3 69.72(12) . .
O5 Ba1 O3 110.28(12) 2_557 .
O7 Ba1 O3 69.84(13) 1_455 .
O7 Ba1 O3 110.16(13) 2_657 .
O6 Ba1 O3 70.27(13) . .
O6 Ba1 O3 109.73(13) 2_557 .
O4 Ba1 O3 46.16(14) 2_557 2_557
O4 Ba1 O3 133.84(13) . 2_557
O5 Ba1 O3 110.28(12) . 2_557
O5 Ba1 O3 69.72(12) 2_557 2_557
O7 Ba1 O3 110.16(13) 1_455 2_557
O7 Ba1 O3 69.84(13) 2_657 2_557
O6 Ba1 O3 109.73(13) . 2_557
O6 Ba1 O3 70.27(13) 2_557 2_557
O3 Ba1 O3 180.000(1) . 2_557
O4 Ba1 C7 23.25(16) 2_557 2_557
O4 Ba1 C7 156.75(16) . 2_557
O5 Ba1 C7 92.97(14) . 2_557
O5 Ba1 C7 87.03(14) 2_557 2_557
O7 Ba1 C7 88.57(15) 1_455 2_557
O7 Ba1 C7 91.43(15) 2_657 2_557
O6 Ba1 C7 109.00(14) . 2_557
O6 Ba1 C7 71.00(14) 2_557 2_557
O3 Ba1 C7 157.00(16) . 2_557
O3 Ba1 C7 23.00(16) 2_557 2_557
O4 Ba1 C7 156.75(16) 2_557 .
O4 Ba1 C7 23.25(16) . .
O5 Ba1 C7 87.03(14) . .
O5 Ba1 C7 92.97(14) 2_557 .
O7 Ba1 C7 91.43(15) 1_455 .
O7 Ba1 C7 88.57(15) 2_657 .
O6 Ba1 C7 71.00(14) . .
O6 Ba1 C7 109.00(14) 2_557 .
O3 Ba1 C7 23.00(16) . .
O3 Ba1 C7 157.00(16) 2_557 .
C7 Ba1 C7 180.000(1) 2_557 .
O2 Ba2 O4 131.62(13) 2_556 2_557
O2 Ba2 O10 141.52(15) 2_556 2_567
O4 Ba2 O10 75.53(13) 2_557 2_567
O2 Ba2 O5 65.64(14) 2_556 .
O4 Ba2 O5 79.02(13) 2_557 .
O10 Ba2 O5 152.24(14) 2_567 .
O2 Ba2 O36 70.50(15) 2_556 .
O4 Ba2 O36 132.09(15) 2_557 .
O10 Ba2 O36 71.11(14) 2_567 .
O5 Ba2 O36 136.01(14) . .
O2 Ba2 O10 105.55(14) 2_556 .
O4 Ba2 O10 120.46(13) 2_557 .
O10 Ba2 O10 67.00(14) 2_567 .
O5 Ba2 O10 118.82(12) . .
O36 Ba2 O10 75.85(14) . .
O2 Ba2 O8 83.28(15) 2_556 1_455
O4 Ba2 O8 71.08(14) 2_557 1_455
O10 Ba2 O8 82.13(12) 2_567 1_455
O5 Ba2 O8 100.01(12) . 1_455
O36 Ba2 O8 71.13(14) . 1_455
O10 Ba2 O8 140.55(12) . 1_455
O2 Ba2 O9 72.36(15) 2_556 .
O4 Ba2 O9 133.30(14) 2_557 .
O10 Ba2 O9 110.90(12) 2_567 .
O5 Ba2 O9 79.18(12) . .
O36 Ba2 O9 91.02(15) . .
O10 Ba2 O9 43.92(12) . .
O8 Ba2 O9 153.69(14) 1_455 .
O2 Ba2 O7 70.19(13) 2_556 1_455
O4 Ba2 O7 62.90(12) 2_557 1_455
O10 Ba2 O7 118.33(11) 2_567 1_455
O5 Ba2 O7 56.78(11) . 1_455
O36 Ba2 O7 105.14(13) . 1_455
O10 Ba2 O7 174.66(11) . 1_455
O8 Ba2 O7 43.37(11) 1_455 1_455
O9 Ba2 O7 130.76(11) . 1_455
O2 Ba2 C15 91.55(16) 2_556 .
O4 Ba2 C15 126.06(16) 2_557 .
O10 Ba2 C15 88.91(14) 2_567 .
O5 Ba2 C15 97.28(14) . .
O36 Ba2 C15 86.92(16) . .
O10 Ba2 C15 22.42(14) . .
O8 Ba2 C15 157.95(15) 1_455 .
O9 Ba2 C15 22.25(14) . .
O7 Ba2 C15 152.42(13) 1_455 .
O2 Ba2 C14 78.66(16) 2_556 1_455
O4 Ba2 C14 62.37(15) 2_557 1_455
O10 Ba2 C14 98.66(13) 2_567 1_455
O5 Ba2 C14 78.90(13) . 1_455
O36 Ba2 C14 89.67(15) . 1_455
O10 Ba2 C14 162.12(14) . 1_455
O8 Ba2 C14 21.61(14) 1_455 1_455
O9 Ba2 C14 148.95(13) . 1_455
O7 Ba2 C14 22.13(13) 1_455 1_455
C15 Ba2 C14 170.22(16) . 1_455
O2 Ba2 Br1 122.75(12) 2_556 .
O4 Ba2 Br1 64.98(10) 2_557 .
O10 Ba2 Br1 91.78(10) 2_567 .
O5 Ba2 Br1 67.22(9) . .
O36 Ba2 Br1 147.13(10) . .
O10 Ba2 Br1 71.60(10) . .
O8 Ba2 Br1 135.74(10) 1_455 .
O9 Ba2 Br1 68.56(10) . .
O7 Ba2 Br1 107.69(8) 1_455 .
C15 Ba2 Br1 64.29(13) . .
C14 Ba2 Br1 121.26(12) 1_455 .
O37B Ba3 O1 73.4(4) . .
O37B Ba3 O3 86.9(4) . .
O1 Ba3 O3 105.95(14) . .
O37B Ba3 O7 86.4(4) . 1_455
O1 Ba3 O7 159.76(15) . 1_455
O3 Ba3 O7 74.16(13) . 1_455
O37B Ba3 O2 125.3(3) . 2_556
O1 Ba3 O2 114.06(14) . 2_556
O3 Ba3 O2 133.82(14) . 2_556
O7 Ba3 O2 75.94(14) 1_455 2_556
O37B Ba3 O29 129.5(3) . .
O1 Ba3 O29 68.54(17) . .
O3 Ba3 O29 73.34(16) . .
O7 Ba3 O29 128.81(15) 1_455 .
O2 Ba3 O29 100.33(16) 2_556 .
O37B Ba3 O38B 43.9(5) . .
O1 Ba3 O38B 59.3(3) . .
O3 Ba3 O38B 130.1(4) . .
O7 Ba3 O38B 104.6(3) 1_455 .
O2 Ba3 O38B 91.1(4) 2_556 .
O29 Ba3 O38B 126.6(3) . .
O37B Ba3 O38A 65.8(4) . .
O1 Ba3 O38A 85.9(2) . .
O3 Ba3 O38A 146.2(2) . .
O7 Ba3 O38A 84.1(2) 1_455 .
O2 Ba3 O38A 61.2(2) 2_556 .
O29 Ba3 O38A 139.5(2) . .
O38B Ba3 O38A 32.7(4) . .
O37B Ba3 O37A 26.4(4) . .
O1 Ba3 O37A 94.9(3) . .
O3 Ba3 O37A 65.8(3) . .
O7 Ba3 O37A 66.4(2) 1_455 .
O2 Ba3 O37A 129.4(3) 2_556 .
O29 Ba3 O37A 129.3(3) . .
O38B Ba3 O37A 68.5(4) . .
O38A Ba3 O37A 82.0(3) . .
O37B Ba3 O5 143.8(4) . .
O1 Ba3 O5 139.41(14) . .
O3 Ba3 O5 71.11(12) . .
O7 Ba3 O5 60.43(12) 1_455 .
O2 Ba3 O5 63.68(14) 2_556 .
O29 Ba3 O5 72.12(13) . .
O38B Ba3 O5 152.4(3) . .
O38A Ba3 O5 119.69(19) . .
O37A Ba3 O5 118.1(3) . .
O37B Ba3 O1 119.6(4) . 2_556
O1 Ba3 O1 71.57(15) . 2_556
O3 Ba3 O1 149.59(14) . 2_556
O7 Ba3 O1 118.81(12) 1_455 2_556
O2 Ba3 O1 43.23(13) 2_556 2_556
O29 Ba3 O1 77.89(16) . 2_556
O38B Ba3 O1 75.9(4) . 2_556
O38A Ba3 O1 64.0(2) . 2_556
O37A Ba3 O1 143.7(3) . 2_556
O5 Ba3 O1 90.98(13) . 2_556
O37B Ba3 C1 125.2(4) . 2_556
O1 Ba3 C1 92.97(15) . 2_556
O3 Ba3 C1 146.67(16) . 2_556
O7 Ba3 C1 97.24(15) 1_455 2_556
O2 Ba3 C1 21.47(15) 2_556 2_556
O29 Ba3 C1 89.12(17) . 2_556
O38B Ba3 C1 83.1(4) . 2_556
O38A Ba3 C1 60.3(2) . 2_556
O37A Ba3 C1 140.8(3) . 2_556
O5 Ba3 C1 76.65(15) . 2_556
O1 Ba3 C1 21.76(14) 2_556 2_556
O38A Br3A O38B 83.7(9) . .
O38A Br3A Br3B 123.8(5) . .
O38B Br3A Br3B 148.2(9) . .
O38A Br3A Ba3 51.2(5) . .
O38B Br3A Ba3 50.0(6) . .
Br3B Br3A Ba3 132.70(12) . .
Br3A Br3B Br3A 180.0 2_456 .
C1 O1 Ba3 162.4(5) . .
C1 O1 Ba3 85.6(4) . 2_556
Ba3 O1 Ba3 108.43(15) . 2_556
C1 O2 Ba2 141.9(4) . 2_556
C1 O2 Ba3 105.4(4) . 2_556
Ba2 O2 Ba3 107.25(17) 2_556 2_556
C7 O3 Ba3 165.4(4) . .
C7 O3 Ba1 92.0(4) . .
Ba3 O3 Ba1 100.28(13) . .
C7 O4 Ba2 139.6(4) . 2_557
C7 O4 Ba1 95.8(4) . .
Ba2 O4 Ba1 101.73(14) 2_557 .
C3 N1 C4 108.5(6) . .
C3 N1 C2 123.0(7) . .
C4 N1 C2 128.4(7) . .
C3 N2 C5 108.2(6) . .
C3 N2 C6 124.2(6) . .
C5 N2 C6 127.4(6) . .
O1 C1 O2 125.8(6) . .
O1 C1 C2 120.6(6) . .
O2 C1 C2 113.6(6) . .
O1 C1 Ba3 72.6(4) . 2_556
O2 C1 Ba3 53.2(3) . 2_556
C2 C1 Ba3 166.8(5) . 2_556
N1 C2 C1 115.0(6) . .
N2 C3 N1 108.2(7) . .
C5 C4 N1 107.3(7) . .
C4 C5 N2 107.7(7) . .
N2 C6 C7 112.7(6) . .
O3 C7 O4 125.6(6) . .
O3 C7 C6 119.1(6) . .
O4 C7 C6 115.3(6) . .
O3 C7 Ba1 65.0(3) . .
O4 C7 Ba1 61.0(3) . .
C6 C7 Ba1 173.5(4) . .
C8 O5 Ba2 135.6(4) . .
C8 O5 Ba1 94.7(4) . .
Ba2 O5 Ba1 99.58(12) . .
C8 O5 Ba3 118.1(4) . .
Ba2 O5 Ba3 101.31(14) . .
Ba1 O5 Ba3 97.90(12) . .
C8 O6 Ba1 92.8(3) . .
C14 O7 Ba3 132.6(4) . 1_655
C14 O7 Ba1 126.6(4) . 1_655
Ba3 O7 Ba1 100.51(13) 1_655 1_655
C14 O7 Ba2 88.5(3) . 1_655
Ba3 O7 Ba2 96.42(12) 1_655 1_655
Ba1 O7 Ba2 91.01(11) 1_655 1_655
C14 O8 Ba2 100.3(3) . 1_655
C10 N3 C11 108.9(5) . .
C10 N3 C9 124.5(6) . .
C11 N3 C9 126.6(5) . .
C10 N4 C12 108.2(5) . .
C10 N4 C13 125.9(6) . .
C12 N4 C13 125.7(5) . .
O6 C8 O5 125.6(5) . .
O6 C8 C9 120.9(5) . .
O5 C8 C9 113.5(6) . .
O6 C8 Ba1 64.5(3) . .
O5 C8 Ba1 61.8(3) . .
C9 C8 Ba1 167.7(4) . .
N3 C9 C8 112.7(5) . .
N3 C10 N4 108.1(6) . .
C12 C11 N3 107.8(6) . .
C11 C12 N4 107.0(6) . .
N4 C13 C14 111.7(5) . .
O8 C14 O7 125.6(5) . .
O8 C14 C13 119.1(5) . .
O7 C14 C13 115.3(5) . .
O8 C14 Ba2 58.1(3) . 1_655
O7 C14 Ba2 69.4(3) . 1_655
C13 C14 Ba2 164.8(4) . 1_655
C15 O9 Ba2 88.1(4) . .
C15 O10 Ba2 146.6(4) . 2_567
C15 O10 Ba2 97.9(3) . .
Ba2 O10 Ba2 113.00(14) 2_567 .
C17A N5 C17A 58.5(18) . 2_667
C17A N5 C16 151.4(14) . .
C17A N5 C16 149.8(11) 2_667 .
C17A N5 C17B 43.7(10) . .
C17A N5 C17B 101.9(14) 2_667 .
C16 N5 C17B 107.8(11) . .
C17A N5 C18 104.5(14) . .
C17A N5 C18 46.2(11) 2_667 .
C16 N5 C18 104.1(10) . .
C17B N5 C18 148.1(11) . .
O9 C15 O10 125.7(6) . .
O9 C15 C16 119.0(6) . .
O10 C15 C16 115.3(6) . .
O9 C15 Ba2 69.7(3) . .
O10 C15 Ba2 59.7(3) . .
C16 C15 Ba2 159.3(6) . .
N5 C16 C15 116.6(6) . .
C18 C17A N5 159(2) 2_667 .
C18 C17A C17A 134(2) 2_667 2_667
N5 C17A C17A 66.0(13) . 2_667
C18 C17A N5 78.6(13) 2_667 2_667
N5 C17A N5 121.5(18) . 2_667
C17A C17A N5 55.4(15) 2_667 2_667
C18 C17B N5 106.6(19) 2_667 .
C17A C18 C17B 50.3(14) 2_667 2_667
C17A C18 N5 55.2(13) 2_667 .
C17B C18 N5 105.3(16) 2_667 .
Br3A O38A Ba3 110.6(6) . .
Br3A O38B Ba3 110.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O4 2.804(4) 2_557
Ba1 O4 2.804(4) .
Ba1 O5 2.825(4) .
Ba1 O5 2.825(4) 2_557
Ba1 O7 2.864(4) 1_455
Ba1 O7 2.864(4) 2_657
Ba1 O6 2.885(4) .
Ba1 O6 2.885(4) 2_557
Ba1 O3 2.894(4) .
Ba1 O3 2.894(4) 2_557
Ba1 C7 3.191(6) 2_557
Ba1 C7 3.191(6) .
Ba2 O2 2.708(5) 2_556
Ba2 O4 2.728(5) 2_557
Ba2 O10 2.759(4) 2_567
Ba2 O5 2.794(4) .
Ba2 O36 2.799(5) .
Ba2 O10 2.837(4) .
Ba2 O8 2.899(4) 1_455
Ba2 O9 3.054(5) .
Ba2 O7 3.145(4) 1_455
Ba2 C15 3.255(6) .
Ba2 C14 3.360(6) 1_455
Ba2 Br1 3.6450(10) .
Ba3 O37B 2.690(10) .
Ba3 O1 2.709(5) .
Ba3 O3 2.723(5) .
Ba3 O7 2.745(4) 1_455
Ba3 O2 2.756(5) 2_556
Ba3 O29 2.789(5) .
Ba3 O38B 2.819(12) .
Ba3 O38A 2.875(10) .
Ba3 O37A 2.883(10) .
Ba3 O5 2.895(4) .
Ba3 O1 3.178(5) 2_556
Ba3 C1 3.320(7) 2_556
Br3A O38A 1.155(10) .
Br3A O38B 1.250(13) .
Br3A Br3B 2.241(3) .
Br3B Br3A 2.241(3) 2_456
O1 C1 1.234(8) .
O1 Ba3 3.178(5) 2_556
O2 C1 1.261(8) .
O2 Ba2 2.708(5) 2_556
O2 Ba3 2.756(5) 2_556
O3 C7 1.248(8) .
O4 C7 1.266(8) .
O4 Ba2 2.728(5) 2_557
N1 C3 1.336(10) .
N1 C4 1.381(10) .
N1 C2 1.454(10) .
N2 C3 1.335(9) .
N2 C5 1.384(10) .
N2 C6 1.462(9) .
C1 C2 1.529(9) .
C1 Ba3 3.320(7) 2_556
C4 C5 1.333(12) .
C6 C7 1.524(8) .
O5 C8 1.274(8) .
O6 C8 1.234(8) .
O7 C14 1.266(7) .
O7 Ba3 2.745(4) 1_655
O7 Ba1 2.864(4) 1_655
O7 Ba2 3.145(4) 1_655
O8 C14 1.258(8) .
O8 Ba2 2.899(4) 1_655
N3 C10 1.339(8) .
N3 C11 1.378(9) .
N3 C9 1.463(8) .
N4 C10 1.343(8) .
N4 C12 1.399(9) .
N4 C13 1.441(7) .
C8 C9 1.535(8) .
C11 C12 1.339(9) .
C13 C14 1.539(8) .
C14 Ba2 3.360(6) 1_655
O9 C15 1.233(8) .
O10 C15 1.253(7) .
O10 Ba2 2.759(4) 2_567
N5 C17A 1.164(16) .
N5 C17A 1.29(2) 2_667
N5 C16 1.408(9) .
N5 C17B 1.51(2) .
N5 C18 1.543(17) .
C15 C16 1.514(9) .
C17A C18 1.14(2) 2_667
C17A C17A 1.21(4) 2_667
C17A N5 1.29(2) 2_667
C17B C18 1.30(3) 2_667
C18 C17A 1.14(2) 2_667
C18 C17B 1.30(3) 2_667
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
_geom_torsion_site_symmetry_4
O37B Ba3 Br3A O38A 171.2(8) . .
O1 Ba3 Br3A O38A -111.2(6) . .
O3 Ba3 Br3A O38A 147.3(6) . .
O7 Ba3 Br3A O38A 82.6(6) 1_455 .
O2 Ba3 Br3A O38A 6.2(6) 2_556 .
O29 Ba3 Br3A O38A -86.6(7) . .
O38B Ba3 Br3A O38A -119.3(12) . .
O37A Ba3 Br3A O38A 148.4(7) . .
O5 Ba3 Br3A O38A 41.7(6) . .
O1 Ba3 Br3A O38A -37.9(6) 2_556 .
C1 Ba3 Br3A O38A -15.7(6) 2_556 .
O37B Ba3 Br3A O38B -69.5(12) . .
O1 Ba3 Br3A O38B 8.1(11) . .
O3 Ba3 Br3A O38B -93.5(11) . .
O7 Ba3 Br3A O38B -158.1(11) 1_455 .
O2 Ba3 Br3A O38B 125.5(11) 2_556 .
O29 Ba3 Br3A O38B 32.7(11) . .
O38A Ba3 Br3A O38B 119.3(12) . .
O37A Ba3 Br3A O38B -92.3(11) . .
O5 Ba3 Br3A O38B 160.9(11) . .
O1 Ba3 Br3A O38B 81.4(11) 2_556 .
C1 Ba3 Br3A O38B 103.6(11) 2_556 .
O37B Ba3 Br3A Br3B 67.9(5) . .
O1 Ba3 Br3A Br3B 145.5(2) . .
O3 Ba3 Br3A Br3B 43.9(2) . .
O7 Ba3 Br3A Br3B -20.73(18) 1_455 .
O2 Ba3 Br3A Br3B -97.12(19) 2_556 .
O29 Ba3 Br3A Br3B 170.1(2) . .
O38B Ba3 Br3A Br3B 137.4(11) . .
O38A Ba3 Br3A Br3B -103.3(7) . .
O37A Ba3 Br3A Br3B 45.1(3) . .
O5 Ba3 Br3A Br3B -61.7(2) . .
O1 Ba3 Br3A Br3B -141.24(19) 2_556 .
C1 Ba3 Br3A Br3B -119.0(2) 2_556 .
O38A Br3A Br3B Br3A -134(100) . 2_456
O38B Br3A Br3B Br3A 12(100) . 2_456
Ba3 Br3A Br3B Br3A -69(100) . 2_456
O37B Ba3 O1 C1 -88.4(17) . .
O3 Ba3 O1 C1 -6.6(17) . .
O7 Ba3 O1 C1 -94.0(17) 1_455 .
O2 Ba3 O1 C1 149.7(16) 2_556 .
O29 Ba3 O1 C1 57.7(16) . .
O38B Ba3 O1 C1 -134.2(17) . .
O38A Ba3 O1 C1 -154.4(17) . .
O37A Ba3 O1 C1 -72.8(17) . .
O5 Ba3 O1 C1 72.8(17) . .
O1 Ba3 O1 C1 141.6(18) 2_556 .
C1 Ba3 O1 C1 145.6(16) 2_556 .
O37B Ba3 O1 Ba3 130.0(4) . 2_556
O3 Ba3 O1 Ba3 -148.23(16) . 2_556
O7 Ba3 O1 Ba3 124.4(4) 1_455 2_556
O2 Ba3 O1 Ba3 8.2(3) 2_556 2_556
O29 Ba3 O1 Ba3 -83.9(2) . 2_556
O38B Ba3 O1 Ba3 84.2(5) . 2_556
O38A Ba3 O1 Ba3 64.0(2) . 2_556
O37A Ba3 O1 Ba3 145.6(3) . 2_556
O5 Ba3 O1 Ba3 -68.8(3) . 2_556
O1 Ba3 O1 Ba3 0.0 2_556 2_556
C1 Ba3 O1 Ba3 4.0(2) 2_556 2_556
O37B Ba3 O3 C7 96.4(17) . .
O1 Ba3 O3 C7 24.5(17) . .
O7 Ba3 O3 C7 -176.5(17) 1_455 .
O2 Ba3 O3 C7 -125.0(16) 2_556 .
O29 Ba3 O3 C7 -36.6(16) . .
O38B Ba3 O3 C7 87.5(17) . .
O38A Ba3 O3 C7 131.6(16) . .
O37A Ba3 O3 C7 112.7(17) . .
O5 Ba3 O3 C7 -112.9(17) . .
O1 Ba3 O3 C7 -56.1(17) 2_556 .
C1 Ba3 O3 C7 -97.6(16) 2_556 .
O37B Ba3 O3 Ba1 -116.7(3) . .
O1 Ba3 O3 Ba1 171.47(15) . .
O7 Ba3 O3 Ba1 -29.58(13) 1_455 .
O2 Ba3 O3 Ba1 21.9(3) 2_556 .
O29 Ba3 O3 Ba1 110.33(16) . .
O38B Ba3 O3 Ba1 -125.5(4) . .
O38A Ba3 O3 Ba1 -81.5(4) . .
O37A Ba3 O3 Ba1 -100.4(3) . .
O5 Ba3 O3 Ba1 34.00(12) . .
O1 Ba3 O3 Ba1 90.8(2) 2_556 .
C1 Ba3 O3 Ba1 49.3(3) 2_556 .
O4 Ba1 O3 C7 -176.1(3) 2_557 .
O4 Ba1 O3 C7 3.9(3) . .
O5 Ba1 O3 C7 136.8(4) . .
O5 Ba1 O3 C7 -43.2(4) 2_557 .
O7 Ba1 O3 C7 -158.9(4) 1_455 .
O7 Ba1 O3 C7 21.1(4) 2_657 .
O6 Ba1 O3 C7 87.7(4) . .
O6 Ba1 O3 C7 -92.3(4) 2_557 .
O3 Ba1 O3 C7 16(100) 2_557 .
C7 Ba1 O3 C7 180.000(3) 2_557 .
O4 Ba1 O3 Ba3 11.8(2) 2_557 .
O4 Ba1 O3 Ba3 -168.2(2) . .
O5 Ba1 O3 Ba3 -35.30(13) . .
O5 Ba1 O3 Ba3 144.70(13) 2_557 .
O7 Ba1 O3 Ba3 29.00(13) 1_455 .
O7 Ba1 O3 Ba3 -151.00(13) 2_657 .
O6 Ba1 O3 Ba3 -84.42(15) . .
O6 Ba1 O3 Ba3 95.58(15) 2_557 .
O3 Ba1 O3 Ba3 -156(100) 2_557 .
C7 Ba1 O3 Ba3 7.9(4) 2_557 .
C7 Ba1 O3 Ba3 -172.1(4) . .
O4 Ba1 O4 C7 123(100) 2_557 .
O5 Ba1 O4 C7 -48.6(4) . .
O5 Ba1 O4 C7 131.4(4) 2_557 .
O7 Ba1 O4 C7 13.9(4) 1_455 .
O7 Ba1 O4 C7 -166.1(4) 2_657 .
O6 Ba1 O4 C7 -83.3(4) . .
O6 Ba1 O4 C7 96.7(4) 2_557 .
O3 Ba1 O4 C7 -3.8(3) . .
O3 Ba1 O4 C7 176.2(3) 2_557 .
C7 Ba1 O4 C7 180.000(3) 2_557 .
O4 Ba1 O4 Ba2 -20(100) 2_557 2_557
O5 Ba1 O4 Ba2 168.04(14) . 2_557
O5 Ba1 O4 Ba2 -11.96(14) 2_557 2_557
O7 Ba1 O4 Ba2 -129.47(13) 1_455 2_557
O7 Ba1 O4 Ba2 50.53(13) 2_657 2_557
O6 Ba1 O4 Ba2 133.29(18) . 2_557
O6 Ba1 O4 Ba2 -46.71(18) 2_557 2_557
O3 Ba1 O4 Ba2 -147.2(2) . 2_557
O3 Ba1 O4 Ba2 32.8(2) 2_557 2_557
C7 Ba1 O4 Ba2 36.6(4) 2_557 2_557
C7 Ba1 O4 Ba2 -143.4(4) . 2_557
Ba3 O1 C1 O2 -143.7(13) . .
Ba3 O1 C1 O2 0.1(8) 2_556 .
Ba3 O1 C1 C2 35(2) . .
Ba3 O1 C1 C2 179.2(7) 2_556 .
Ba3 O1 C1 Ba3 -143.8(16) . 2_556
Ba2 O2 C1 O1 -148.2(6) 2_556 .
Ba3 O2 C1 O1 -0.1(9) 2_556 .
Ba2 O2 C1 C2 32.5(11) 2_556 .
Ba3 O2 C1 C2 -179.3(5) 2_556 .
Ba2 O2 C1 Ba3 -148.2(9) 2_556 2_556
C3 N1 C2 C1 -72.5(10) . .
C4 N1 C2 C1 106.7(8) . .
O1 C1 C2 N1 -10.8(11) . .
O2 C1 C2 N1 168.4(7) . .
Ba3 C1 C2 N1 165.9(19) 2_556 .
C5 N2 C3 N1 -0.5(8) . .
C6 N2 C3 N1 -175.9(6) . .
C4 N1 C3 N2 0.3(8) . .
C2 N1 C3 N2 179.6(6) . .
C3 N1 C4 C5 0.1(8) . .
C2 N1 C4 C5 -179.2(7) . .
N1 C4 C5 N2 -0.4(8) . .
C3 N2 C5 C4 0.6(8) . .
C6 N2 C5 C4 175.8(6) . .
C3 N2 C6 C7 88.5(8) . .
C5 N2 C6 C7 -86.1(8) . .
Ba3 O3 C7 O4 139.9(13) . .
Ba1 O3 C7 O4 -7.6(7) . .
Ba3 O3 C7 C6 -38(2) . .
Ba1 O3 C7 C6 174.3(5) . .
Ba3 O3 C7 Ba1 147.5(17) . .
Ba2 O4 C7 O3 123.6(6) 2_557 .
Ba1 O4 C7 O3 7.9(7) . .
Ba2 O4 C7 C6 -58.2(9) 2_557 .
Ba1 O4 C7 C6 -174.0(5) . .
Ba2 O4 C7 Ba1 115.7(6) 2_557 .
N2 C6 C7 O3 -11.4(9) . .
N2 C6 C7 O4 170.4(6) . .
N2 C6 C7 Ba1 117(4) . .
O4 Ba1 C7 O3 7.1(6) 2_557 .
O4 Ba1 C7 O3 -172.9(6) . .
O5 Ba1 C7 O3 -40.0(4) . .
O5 Ba1 C7 O3 140.0(4) 2_557 .
O7 Ba1 C7 O3 19.8(4) 1_455 .
O7 Ba1 C7 O3 -160.2(4) 2_657 .
O6 Ba1 C7 O3 -84.1(4) . .
O6 Ba1 C7 O3 95.9(4) 2_557 .
O3 Ba1 C7 O3 180.000(3) 2_557 .
C7 Ba1 C7 O3 -146(100) 2_557 .
O4 Ba1 C7 O4 180.000(3) 2_557 .
O5 Ba1 C7 O4 132.9(4) . .
O5 Ba1 C7 O4 -47.1(4) 2_557 .
O7 Ba1 C7 O4 -167.3(4) 1_455 .
O7 Ba1 C7 O4 12.7(4) 2_657 .
O6 Ba1 C7 O4 88.8(4) . .
O6 Ba1 C7 O4 -91.2(4) 2_557 .
O3 Ba1 C7 O4 172.9(6) . .
O3 Ba1 C7 O4 -7.1(6) 2_557 .
C7 Ba1 C7 O4 27(100) 2_557 .
O4 Ba1 C7 C6 -124(4) 2_557 .
O4 Ba1 C7 C6 56(4) . .
O5 Ba1 C7 C6 -171(4) . .
O5 Ba1 C7 C6 9(4) 2_557 .
O7 Ba1 C7 C6 -111(4) 1_455 .
O7 Ba1 C7 C6 69(4) 2_657 .
O6 Ba1 C7 C6 145(4) . .
O6 Ba1 C7 C6 -35(4) 2_557 .
O3 Ba1 C7 C6 -131(4) . .
O3 Ba1 C7 C6 49(4) 2_557 .
C7 Ba1 C7 C6 84(100) 2_557 .
O2 Ba2 O5 C8 118.7(6) 2_556 .
O4 Ba2 O5 C8 -95.1(6) 2_557 .
O10 Ba2 O5 C8 -71.3(6) 2_567 .
O36 Ba2 O5 C8 123.4(6) . .
O10 Ba2 O5 C8 23.7(6) . .
O8 Ba2 O5 C8 -163.4(6) 1_455 .
O9 Ba2 O5 C8 43.3(6) . .
O7 Ba2 O5 C8 -159.8(6) 1_455 .
C15 Ba2 O5 C8 30.3(6) . .
C14 Ba2 O5 C8 -158.8(6) 1_455 .
Br1 Ba2 O5 C8 -27.8(5) . .
O2 Ba2 O5 Ba1 -134.32(18) 2_556 .
O4 Ba2 O5 Ba1 11.84(13) 2_557 .
O10 Ba2 O5 Ba1 35.7(3) 2_567 .
O36 Ba2 O5 Ba1 -129.62(18) . .
O10 Ba2 O5 Ba1 130.70(13) . .
O8 Ba2 O5 Ba1 -56.47(15) 1_455 .
O9 Ba2 O5 Ba1 150.28(15) . .
O7 Ba2 O5 Ba1 -52.84(12) 1_455 .
C15 Ba2 O5 Ba1 137.27(16) . .
C14 Ba2 O5 Ba1 -51.85(14) 1_455 .
Br1 Ba2 O5 Ba1 79.14(11) . .
O2 Ba2 O5 Ba3 -34.19(15) 2_556 .
O4 Ba2 O5 Ba3 111.97(14) 2_557 .
O10 Ba2 O5 Ba3 135.8(2) 2_567 .
O36 Ba2 O5 Ba3 -29.5(2) . .
O10 Ba2 O5 Ba3 -129.17(13) . .
O8 Ba2 O5 Ba3 43.66(15) 1_455 .
O9 Ba2 O5 Ba3 -109.59(15) . .
O7 Ba2 O5 Ba3 47.29(12) 1_455 .
C15 Ba2 O5 Ba3 -122.60(16) . .
C14 Ba2 O5 Ba3 48.28(14) 1_455 .
Br1 Ba2 O5 Ba3 179.27(14) . .
O4 Ba1 O5 C8 126.2(3) 2_557 .
O4 Ba1 O5 C8 -53.8(3) . .
O5 Ba1 O5 C8 -93(100) 2_557 .
O7 Ba1 O5 C8 -164.4(4) 1_455 .
O7 Ba1 O5 C8 15.6(4) 2_657 .
O6 Ba1 O5 C8 -4.8(3) . .
O6 Ba1 O5 C8 175.2(3) 2_557 .
O3 Ba1 O5 C8 -86.5(3) . .
O3 Ba1 O5 C8 93.5(3) 2_557 .
C7 Ba1 O5 C8 109.0(3) 2_557 .
C7 Ba1 O5 C8 -71.0(3) . .
O4 Ba1 O5 Ba2 -11.59(13) 2_557 .
O4 Ba1 O5 Ba2 168.41(13) . .
O5 Ba1 O5 Ba2 129(100) 2_557 .
O7 Ba1 O5 Ba2 57.79(13) 1_455 .
O7 Ba1 O5 Ba2 -122.21(13) 2_657 .
O6 Ba1 O5 Ba2 -142.6(2) . .
O6 Ba1 O5 Ba2 37.4(2) 2_557 .
O3 Ba1 O5 Ba2 135.64(16) . .
O3 Ba1 O5 Ba2 -44.36(16) 2_557 .
C7 Ba1 O5 Ba2 -28.83(16) 2_557 .
C7 Ba1 O5 Ba2 151.17(16) . .
O4 Ba1 O5 Ba3 -114.54(14) 2_557 .
O4 Ba1 O5 Ba3 65.46(14) . .
O5 Ba1 O5 Ba3 26(100) 2_557 .
O7 Ba1 O5 Ba3 -45.16(12) 1_455 .
O7 Ba1 O5 Ba3 134.84(12) 2_657 .
O6 Ba1 O5 Ba3 114.44(19) . .
O6 Ba1 O5 Ba3 -65.56(19) 2_557 .
O3 Ba1 O5 Ba3 32.69(13) . .
O3 Ba1 O5 Ba3 -147.31(13) 2_557 .
C7 Ba1 O5 Ba3 -131.78(15) 2_557 .
C7 Ba1 O5 Ba3 48.22(15) . .
O37B Ba3 O5 C8 120.8(6) . .
O1 Ba3 O5 C8 -27.7(5) . .
O3 Ba3 O5 C8 65.0(4) . .
O7 Ba3 O5 C8 147.1(5) 1_455 .
O2 Ba3 O5 C8 -124.7(4) 2_556 .
O29 Ba3 O5 C8 -13.0(4) . .
O38B Ba3 O5 C8 -150.3(8) . .
O38A Ba3 O5 C8 -150.3(5) . .
O37A Ba3 O5 C8 112.7(5) . .
O1 Ba3 O5 C8 -89.9(4) 2_556 .
C1 Ba3 O5 C8 -106.4(4) 2_556 .
O37B Ba3 O5 Ba2 -80.4(5) . .
O1 Ba3 O5 Ba2 131.13(18) . .
O3 Ba3 O5 Ba2 -136.17(16) . .
O7 Ba3 O5 Ba2 -54.08(13) 1_455 .
O2 Ba3 O5 Ba2 34.14(14) 2_556 .
O29 Ba3 O5 Ba2 145.84(18) . .
O38B Ba3 O5 Ba2 8.5(7) . .
O38A Ba3 O5 Ba2 8.5(3) . .
O37A Ba3 O5 Ba2 -88.5(3) . .
O1 Ba3 O5 Ba2 68.91(14) 2_556 .
C1 Ba3 O5 Ba2 52.40(16) 2_556 .
O37B Ba3 O5 Ba1 21.1(5) . .
O1 Ba3 O5 Ba1 -127.38(18) . .
O3 Ba3 O5 Ba1 -34.69(13) . .
O7 Ba3 O5 Ba1 47.40(13) 1_455 .
O2 Ba3 O5 Ba1 135.62(17) 2_556 .
O29 Ba3 O5 Ba1 -112.68(17) . .
O38B Ba3 O5 Ba1 110.0(7) . .
O38A Ba3 O5 Ba1 110.0(2) . .
O37A Ba3 O5 Ba1 13.0(3) . .
O1 Ba3 O5 Ba1 170.39(13) 2_556 .
C1 Ba3 O5 Ba1 153.88(17) 2_556 .
O4 Ba1 O6 C8 -45.7(4) 2_557 .
O4 Ba1 O6 C8 134.3(4) . .
O5 Ba1 O6 C8 4.9(3) . .
O5 Ba1 O6 C8 -175.1(3) 2_557 .
O7 Ba1 O6 C8 23.0(4) 1_455 .
O7 Ba1 O6 C8 -157.0(4) 2_657 .
O6 Ba1 O6 C8 71(100) 2_557 .
O3 Ba1 O6 C8 85.4(4) . .
O3 Ba1 O6 C8 -94.6(4) 2_557 .
C7 Ba1 O6 C8 -70.2(4) 2_557 .
C7 Ba1 O6 C8 109.8(4) . .
Ba1 O6 C8 O5 -9.7(6) . .
Ba1 O6 C8 C9 167.4(5) . .
Ba2 O5 C8 O6 118.8(6) . .
Ba1 O5 C8 O6 10.0(7) . .
Ba3 O5 C8 O6 -91.6(7) . .
Ba2 O5 C8 C9 -58.5(8) . .
Ba1 O5 C8 C9 -167.3(4) . .
Ba3 O5 C8 C9 91.1(5) . .
Ba2 O5 C8 Ba1 108.9(5) . .
Ba3 O5 C8 Ba1 -101.6(3) . .
O4 Ba1 C8 O6 137.1(4) 2_557 .
O4 Ba1 C8 O6 -42.9(4) . .
O5 Ba1 C8 O6 -171.0(6) . .
O5 Ba1 C8 O6 9.0(6) 2_557 .
O7 Ba1 C8 O6 -157.5(4) 1_455 .
O7 Ba1 C8 O6 22.5(4) 2_657 .
O6 Ba1 C8 O6 180.000(5) 2_557 .
O3 Ba1 C8 O6 -86.3(4) . .
O3 Ba1 C8 O6 93.7(4) 2_557 .
C7 Ba1 C8 O6 115.3(4) 2_557 .
C7 Ba1 C8 O6 -64.7(4) . .
O4 Ba1 C8 O5 -51.9(3) 2_557 .
O4 Ba1 C8 O5 128.1(3) . .
O5 Ba1 C8 O5 180.000(4) 2_557 .
O7 Ba1 C8 O5 13.6(3) 1_455 .
O7 Ba1 C8 O5 -166.4(3) 2_657 .
O6 Ba1 C8 O5 171.0(6) . .
O6 Ba1 C8 O5 -9.0(6) 2_557 .
O3 Ba1 C8 O5 84.8(3) . .
O3 Ba1 C8 O5 -95.2(3) 2_557 .
C7 Ba1 C8 O5 -73.6(3) 2_557 .
C7 Ba1 C8 O5 106.4(3) . .
O4 Ba1 C8 C9 19(2) 2_557 .
O4 Ba1 C8 C9 -161(2) . .
O5 Ba1 C8 C9 70(2) . .
O5 Ba1 C8 C9 -110(2) 2_557 .
O7 Ba1 C8 C9 84(2) 1_455 .
O7 Ba1 C8 C9 -96(2) 2_657 .
O6 Ba1 C8 C9 -119(2) . .
O6 Ba1 C8 C9 61(2) 2_557 .
O3 Ba1 C8 C9 155(2) . .
O3 Ba1 C8 C9 -25(2) 2_557 .
C7 Ba1 C8 C9 -3(2) 2_557 .
C7 Ba1 C8 C9 177(2) . .
C10 N3 C9 C8 103.9(7) . .
C11 N3 C9 C8 -74.0(7) . .
O6 C8 C9 N3 9.0(8) . .
O5 C8 C9 N3 -173.5(5) . .
Ba1 C8 C9 N3 122(2) . .
C11 N3 C10 N4 -0.7(7) . .
C9 N3 C10 N4 -178.9(5) . .
C12 N4 C10 N3 0.6(7) . .
C13 N4 C10 N3 -176.3(5) . .
C10 N3 C11 C12 0.4(7) . .
C9 N3 C11 C12 178.7(5) . .
N3 C11 C12 N4 -0.1(7) . .
C10 N4 C12 C11 -0.4(7) . .
C13 N4 C12 C11 176.6(6) . .
C10 N4 C13 C14 106.7(7) . .
C12 N4 C13 C14 -69.7(8) . .
Ba2 O8 C14 O7 -16.9(7) 1_655 .
Ba2 O8 C14 C13 162.7(5) 1_655 .
Ba3 O7 C14 O8 -82.1(7) 1_655 .
Ba1 O7 C14 O8 105.5(7) 1_655 .
Ba2 O7 C14 O8 15.3(6) 1_655 .
Ba3 O7 C14 C13 98.3(6) 1_655 .
Ba1 O7 C14 C13 -74.2(6) 1_655 .
Ba2 O7 C14 C13 -164.3(5) 1_655 .
Ba3 O7 C14 Ba2 -97.4(4) 1_655 1_655
Ba1 O7 C14 Ba2 90.2(3) 1_655 1_655
N4 C13 C14 O8 -25.1(8) . .
N4 C13 C14 O7 154.5(6) . .
N4 C13 C14 Ba2 49.8(19) . 1_655
O2 Ba2 O9 C15 148.5(4) 2_556 .
O4 Ba2 O9 C15 -80.4(4) 2_557 .
O10 Ba2 O9 C15 9.2(4) 2_567 .
O5 Ba2 O9 C15 -143.9(4) . .
O36 Ba2 O9 C15 79.3(4) . .
O10 Ba2 O9 C15 11.1(4) . .
O8 Ba2 O9 C15 125.4(4) 1_455 .
O7 Ba2 O9 C15 -169.6(4) 1_455 .
C14 Ba2 O9 C15 170.4(4) 1_455 .
Br1 Ba2 O9 C15 -74.3(4) . .
O2 Ba2 O10 C15 -53.1(4) 2_556 .
O4 Ba2 O10 C15 111.4(4) 2_557 .
O10 Ba2 O10 C15 167.1(5) 2_567 .
O5 Ba2 O10 C15 17.3(5) . .
O36 Ba2 O10 C15 -117.8(4) . .
O8 Ba2 O10 C15 -151.5(4) 1_455 .
O9 Ba2 O10 C15 -11.0(4) . .
O7 Ba2 O10 C15 -16.4(15) 1_455 .
C14 Ba2 O10 C15 -154.5(5) 1_455 .
Br1 Ba2 O10 C15 66.9(4) . .
O2 Ba2 O10 Ba2 139.88(18) 2_556 2_567
O4 Ba2 O10 Ba2 -55.6(2) 2_557 2_567
O10 Ba2 O10 Ba2 0.0 2_567 2_567
O5 Ba2 O10 Ba2 -149.73(15) . 2_567
O36 Ba2 O10 Ba2 75.18(18) . 2_567
O8 Ba2 O10 Ba2 41.4(3) 1_455 2_567
O9 Ba2 O10 Ba2 -178.1(3) . 2_567
O7 Ba2 O10 Ba2 176.6(12) 1_455 2_567
C15 Ba2 O10 Ba2 -167.1(5) . 2_567
C14 Ba2 O10 Ba2 38.4(5) 1_455 2_567
Br1 Ba2 O10 Ba2 -100.18(16) . 2_567
Ba2 O9 C15 O10 -21.8(7) . .
Ba2 O9 C15 C16 159.3(8) . .
Ba2 O10 C15 O9 -178.2(5) 2_567 .
Ba2 O10 C15 O9 23.8(8) . .
Ba2 O10 C15 C16 0.7(13) 2_567 .
Ba2 O10 C15 C16 -157.3(7) . .
Ba2 O10 C15 Ba2 158.0(8) 2_567 .
O2 Ba2 C15 O9 -29.9(4) 2_556 .
O4 Ba2 C15 O9 117.4(4) 2_557 .
O10 Ba2 C15 O9 -171.4(4) 2_567 .
O5 Ba2 C15 O9 35.7(4) . .
O36 Ba2 C15 O9 -100.3(4) . .
O10 Ba2 C15 O9 -159.5(7) . .
O8 Ba2 C15 O9 -105.7(5) 1_455 .
O7 Ba2 C15 O9 17.2(6) 1_455 .
C14 Ba2 C15 O9 -30.6(12) 1_455 .
Br1 Ba2 C15 O9 96.1(4) . .
O2 Ba2 C15 O10 129.6(4) 2_556 .
O4 Ba2 C15 O10 -83.1(4) 2_557 .
O10 Ba2 C15 O10 -11.9(5) 2_567 .
O5 Ba2 C15 O10 -164.8(4) . .
O36 Ba2 C15 O10 59.2(4) . .
O8 Ba2 C15 O10 53.8(6) 1_455 .
O9 Ba2 C15 O10 159.5(7) . .
O7 Ba2 C15 O10 176.7(3) 1_455 .
C14 Ba2 C15 O10 128.9(9) 1_455 .
Br1 Ba2 C15 O10 -104.4(4) . .
O2 Ba2 C15 C16 -148.7(12) 2_556 .
O4 Ba2 C15 C16 -1.4(13) 2_557 .
O10 Ba2 C15 C16 69.7(12) 2_567 .
O5 Ba2 C15 C16 -83.1(12) . .
O36 Ba2 C15 C16 140.9(12) . .
O10 Ba2 C15 C16 81.6(12) . .
O8 Ba2 C15 C16 135.4(11) 1_455 .
O9 Ba2 C15 C16 -118.8(14) . .
O7 Ba2 C15 C16 -101.6(12) 1_455 .
C14 Ba2 C15 C16 -149.4(12) 1_455 .
Br1 Ba2 C15 C16 -22.8(12) . .
C17A N5 C16 C15 85(2) . .
C17A N5 C16 C15 -85.2(19) 2_667 .
C17B N5 C16 C15 83.7(12) . .
C18 N5 C16 C15 -94.5(12) . .
O9 C15 C16 N5 -24.0(14) . .
O10 C15 C16 N5 157.0(8) . .
Ba2 C15 C16 N5 86.1(14) . .
C17A N5 C17A C18 161(6) 2_667 2_667
C16 N5 C17A C18 -14(6) . 2_667
C17B N5 C17A C18 -12(5) . 2_667
C18 N5 C17A C18 166(4) . 2_667
C16 N5 C17A C17A -174.2(14) . 2_667
C17B N5 C17A C17A -173(2) . 2_667
C18 N5 C17A C17A 5.2(15) . 2_667
C17A N5 C17A N5 0.000(1) 2_667 2_667
C16 N5 C17A N5 -174.2(14) . 2_667
C17B N5 C17A N5 -173(2) . 2_667
C18 N5 C17A N5 5.2(15) . 2_667
C17A N5 C17B C18 3.9(14) . 2_667
C17A N5 C17B C18 -2.6(16) 2_667 2_667
C16 N5 C17B C18 -176.9(12) . 2_667
C18 N5 C17B C18 0(3) . 2_667
C17A N5 C18 C17A -6.2(18) . 2_667
C16 N5 C18 C17A 173.5(12) . 2_667
C17B N5 C18 C17A -3(2) . 2_667
C17A N5 C18 C17B -2.7(17) . 2_667
C17A N5 C18 C17B 3.4(13) 2_667 2_667
C16 N5 C18 C17B 177.0(12) . 2_667
C17B N5 C18 C17B 0(3) . 2_667
O38B Br3A O38A Ba3 -42.3(8) . .
Br3B Br3A O38A Ba3 120.6(4) . .
O37B Ba3 O38A Br3A -7.1(7) . .
O1 Ba3 O38A Br3A 66.6(6) . .
O3 Ba3 O38A Br3A -46.3(8) . .
O7 Ba3 O38A Br3A -95.8(6) 1_455 .
O2 Ba3 O38A Br3A -173.0(7) 2_556 .
O29 Ba3 O38A Br3A 116.2(6) . .
O38B Ba3 O38A Br3A 33.2(7) . .
O37A Ba3 O38A Br3A -28.9(6) . .
O5 Ba3 O38A Br3A -146.8(5) . .
O1 Ba3 O38A Br3A 138.0(7) 2_556 .
C1 Ba3 O38A Br3A 162.3(7) 2_556 .
O38A Br3A O38B Ba3 43.2(8) . .
Br3B Br3A O38B Ba3 -109.1(11) . .
O37B Ba3 O38B Br3A 91.3(11) . .
O1 Ba3 O38B Br3A -170.7(13) . .
O3 Ba3 O38B Br3A 104.0(10) . .
O7 Ba3 O38B Br3A 22.6(11) 1_455 .
O2 Ba3 O38B Br3A -53.1(10) 2_556 .
O29 Ba3 O38B Br3A -156.9(8) . .
O38A Ba3 O38B Br3A -30.3(7) . .
O37A Ba3 O38B Br3A 79.4(10) . .
O5 Ba3 O38B Br3A -30.3(16) . .
O1 Ba3 O38B Br3A -94.0(11) 2_556 .
C1 Ba3 O38B Br3A -73.1(10) 2_556 .
