#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:05:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012140.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_7012140
loop_
_publ_author_name
'Guo Dong'
'Zhang Bing-guang'
'Duan Chun-ying'
'Pang Ke-liang'
'Meng Qing-jin'
_publ_section_title
;
 Novel three-dimensional framework based on Ba9 cores involving
 unprecedented \m5-\h3:\h3-acetate anions
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3783
_journal_page_last               3784
_journal_paper_doi               10.1039/b207889a
_journal_year                    2002
_chemical_formula_sum            'C28 H42 Ba9 Cl4 O44'
_chemical_formula_weight         2460.48
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 133.2760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.2612(18)
_cell_length_b                   12.6683(11)
_cell_length_c                   15.1540(13)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.20
_cell_volume                     2971.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18330
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    6.147
_exptl_absorpt_correction_T_max  0.6136
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_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)+(0.0461P)²+8.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3286
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207889a.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7012140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.645787(10) 0.318889(13) 0.322587(14) 0.01776(4) Uani 1 1 d . . .
Ba2 Ba 0.297515(9) 0.319395(13) -0.074298(14) 0.01747(4) Uani 1 1 d . . .
Ba3 Ba 0.5000 0.5000 0.0000 0.01971(8) Uani 1 4 d S . .
Cl1 Cl 0.69826(6) 0.0000 0.37287(9) 0.0260(2) Uani 1 2 d S . .
O11 O 0.64796(16) 0.0922(2) 0.3451(3) 0.0499(8) Uani 1 1 d . . .
O12 O 0.7749(2) 0.0000 0.5020(3) 0.0442(11) Uani 1 2 d S . .
O13 O 0.7218(2) 0.0000 0.3067(3) 0.0507(11) Uani 1 2 d S . .
Cl2 Cl 0.31139(6) 0.0000 -0.01932(9) 0.0242(2) Uani 1 2 d S . .
O21 O 0.28358(17) 0.0919(2) -0.0933(2) 0.0460(7) Uani 1 1 d . . .
O22 O 0.2714(2) 0.0000 0.0282(3) 0.0425(9) Uani 1 2 d S . .
O23 O 0.4024(2) 0.0000 0.0782(4) 0.0494(11) Uani 1 2 d S . .
O1 O 0.75877(13) 0.26928(19) 0.29139(18) 0.0267(5) Uani 1 1 d . . .
O2 O 0.81549(13) 0.2316(2) 0.47463(18) 0.0284(5) Uani 1 1 d . . .
O5 O 0.40209(16) 0.5000 0.0582(2) 0.0215(7) Uani 1 2 d S . .
O6 O 0.54101(16) 0.5000 0.2253(2) 0.0211(7) Uani 1 2 d S . .
O7 O 0.68750(19) 0.5000 0.2602(3) 0.0324(8) Uani 1 2 d S . .
O8 O 0.7621(2) 0.5000 0.2082(3) 0.0292(7) Uani 1 2 d S . .
O9 O 0.56995(12) 0.30100(18) 0.07979(19) 0.0236(5) Uani 1 1 d . . .
C1 C 0.81385(16) 0.2230(2) 0.3907(2) 0.0206(6) Uani 1 1 d . . .
C2 C 0.8807(2) 0.1556(4) 0.4086(3) 0.0399(9) Uani 1 1 d . . .
H2A H 0.9167 0.1997 0.4072 0.060 Uiso 1 1 calc R . .
H2B H 0.8521 0.1044 0.3446 0.060 Uiso 1 1 calc R . .
H2C H 0.9155 0.1199 0.4852 0.060 Uiso 1 1 calc R . .
O3 O 0.46993(12) 0.26725(19) 0.1777(2) 0.0281(5) Uani 1 1 d . . .
O4 O 0.34869(12) 0.23927(19) 0.13383(18) 0.0253(5) Uani 1 1 d . . .
C3 C 0.42905(16) 0.2245(2) 0.1996(2) 0.0210(6) Uani 1 1 d . . .
C4 C 0.4749(2) 0.1530(3) 0.3076(3) 0.0374(9) Uani 1 1 d . . .
H4A H 0.5044 0.1948 0.3794 0.056 Uiso 1 1 calc R . .
H4B H 0.5160 0.1104 0.3159 0.056 Uiso 1 1 calc R . .
H4C H 0.4335 0.1082 0.2965 0.056 Uiso 1 1 calc R . .
C5 C 0.4624(2) 0.5000 0.1729(3) 0.0176(8) Uani 1 2 d S . .
C6 C 0.4398(3) 0.5000 0.2470(4) 0.0300(11) Uani 1 2 d S . .
H6A H 0.4917 0.5000 0.3316 0.045 Uiso 1 2 d SR . .
H6B H 0.4065 0.5619 0.2283 0.045 Uiso 1 1 d R . .
C7 C 0.7581(2) 0.5000 0.2869(4) 0.0209(9) Uani 1 2 d S . .
C8 C 0.8424(3) 0.5000 0.4177(4) 0.0343(13) Uani 1 2 d S . .
H8A H 0.8898 0.5000 0.4225 0.051 Uiso 1 2 d SR . .
H8B H 0.8455 0.5619 0.4571 0.051 Uiso 1 1 d R . .
C9 C 0.5000 0.2524(3) 0.0000 0.0189(8) Uani 1 2 d S . .
C10 C 0.5000 0.1340(4) 0.0000 0.0399(14) Uani 1 2 d S . .
H10A H 0.4420 0.1088 -0.0630 0.060 Uiso 0.50 1 calc PR . .
H10B H 0.5229 0.1088 0.0770 0.060 Uiso 0.50 1 calc PR . .
H10C H 0.5351 0.1088 -0.0140 0.060 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 Ba1 O6 107.99(9) 7_656 . ?
O2 Ba1 O1 121.08(6) 7_656 . ?
O6 Ba1 O1 123.67(8) . . ?
O2 Ba1 O3 92.23(7) 7_656 . ?
O6 Ba1 O3 68.30(7) . . ?
O1 Ba1 O3 130.12(7) . . ?
O2 Ba1 O9 158.47(7) 7_656 . ?
O6 Ba1 O9 81.01(8) . . ?
O1 Ba1 O9 63.70(6) . . ?
O3 Ba1 O9 72.59(7) . . ?
O2 Ba1 O7 131.18(9) 7_656 . ?
O6 Ba1 O7 58.86(8) . . ?
O1 Ba1 O7 68.19(8) . . ?
O3 Ba1 O7 118.47(7) . . ?
O9 Ba1 O7 70.31(8) . . ?
O2 Ba1 O2 75.83(9) 7_656 . ?
O6 Ba1 O2 148.03(7) . . ?
O1 Ba1 O2 45.43(7) . . ?
O3 Ba1 O2 143.61(7) . . ?
O9 Ba1 O2 107.21(7) . . ?
O7 Ba1 O2 94.08(8) . . ?
O2 Ba1 O11 69.92(9) 7_656 . ?
O6 Ba1 O11 144.72(7) . . ?
O1 Ba1 O11 81.48(8) . . ?
O3 Ba1 O11 76.52(7) . . ?
O9 Ba1 O11 91.31(8) . . ?
O7 Ba1 O11 149.06(10) . . ?
O2 Ba1 O11 67.08(7) . . ?
O2 Ba1 O12 67.63(9) 7_656 7_656 ?
O6 Ba1 O12 66.60(7) . 7_656 ?
O1 Ba1 O12 107.03(11) . 7_656 ?
O3 Ba1 O12 120.37(10) . 7_656 ?
O9 Ba1 O12 133.12(8) . 7_656 ?
O7 Ba1 O12 64.19(10) . 7_656 ?
O2 Ba1 O12 87.11(9) . 7_656 ?
O11 Ba1 O12 134.47(9) . 7_656 ?
O2 Ba1 C1 98.23(7) 7_656 . ?
O6 Ba1 C1 141.91(8) . . ?
O1 Ba1 C1 22.86(7) . . ?
O3 Ba1 C1 138.85(7) . . ?
O9 Ba1 C1 84.51(7) . . ?
O7 Ba1 C1 83.11(8) . . ?
O2 Ba1 C1 22.97(7) . . ?
O11 Ba1 C1 70.17(8) . . ?
O12 Ba1 C1 100.32(10) 7_656 . ?
O2 Ba1 Ba3 149.91(5) 7_656 . ?
O6 Ba1 Ba3 42.59(7) . . ?
O1 Ba1 Ba3 87.75(4) . . ?
O3 Ba1 Ba3 72.38(5) . . ?
O9 Ba1 Ba3 39.85(5) . . ?
O7 Ba1 Ba3 47.84(6) . . ?
O2 Ba1 Ba3 131.32(5) . . ?
O11 Ba1 Ba3 127.87(6) . . ?
O12 Ba1 Ba3 97.48(5) 7_656 . ?
C1 Ba1 Ba3 110.43(6) . . ?
O2 Ba1 Ba1 39.52(5) 7_656 7_656 ?
O6 Ba1 Ba1 138.19(6) . 7_656 ?
O1 Ba1 Ba1 81.65(4) . 7_656 ?
O3 Ba1 Ba1 123.50(5) . 7_656 ?
O9 Ba1 Ba1 139.67(5) . 7_656 ?
O7 Ba1 Ba1 116.67(6) . 7_656 ?
O2 Ba1 Ba1 36.31(5) . 7_656 ?
O11 Ba1 Ba1 62.28(6) . 7_656 ?
O12 Ba1 Ba1 74.60(5) 7_656 7_656 ?
C1 Ba1 Ba1 58.88(5) . 7_656 ?
Ba3 Ba1 Ba1 164.113(7) . 7_656 ?
O4 Ba2 O1 94.69(7) 7 2_655 ?
O4 Ba2 O8 98.18(9) 7 5_665 ?
O1 Ba2 O8 72.43(8) 2_655 5_665 ?
O4 Ba2 O4 74.79(6) 7 . ?
O1 Ba2 O4 144.53(7) 2_655 . ?
O8 Ba2 O4 141.77(8) 5_665 . ?
O4 Ba2 O5 128.73(8) 7 . ?
O1 Ba2 O5 121.97(8) 2_655 . ?
O8 Ba2 O5 65.79(7) 5_665 . ?
O4 Ba2 O5 89.07(7) . . ?
O4 Ba2 O9 153.93(7) 7 2_655 ?
O1 Ba2 O9 64.59(6) 2_655 2_655 ?
O8 Ba2 O9 90.63(9) 5_665 2_655 ?
O4 Ba2 O9 112.31(6) . 2_655 ?
O5 Ba2 O9 77.24(8) . 2_655 ?
O4 Ba2 O21 70.98(8) 7 . ?
O1 Ba2 O21 73.38(8) 2_655 . ?
O8 Ba2 O21 143.01(7) 5_665 . ?
O4 Ba2 O21 71.16(8) . . ?
O5 Ba2 O21 148.14(6) . . ?
O9 Ba2 O21 87.25(8) 2_655 . ?
O4 Ba2 O3 118.91(6) 7 . ?
O1 Ba2 O3 128.73(7) 2_655 . ?
O8 Ba2 O3 131.41(7) 5_665 . ?
O4 Ba2 O3 44.49(6) . . ?
O5 Ba2 O3 66.58(6) . . ?
O9 Ba2 O3 70.04(6) 2_655 . ?
O21 Ba2 O3 82.05(7) . . ?
O4 Ba2 O22 69.89(7) 7 7 ?
O1 Ba2 O22 125.19(8) 2_655 7 ?
O8 Ba2 O22 59.27(10) 5_665 7 ?
O4 Ba2 O22 83.56(9) . 7 ?
O5 Ba2 O22 59.98(8) . 7 ?
O9 Ba2 O22 134.45(7) 2_655 7 ?
O21 Ba2 O22 137.67(9) . 7 ?
O3 Ba2 O22 103.31(8) . 7 ?
O4 Ba2 C3 96.39(7) 7 . ?
O1 Ba2 C3 138.12(8) 2_655 . ?
O8 Ba2 C3 144.52(7) 5_665 . ?
O4 Ba2 C3 22.40(7) . . ?
O5 Ba2 C3 79.88(7) . . ?
O9 Ba2 C3 90.26(7) 2_655 . ?
O21 Ba2 C3 72.45(8) . . ?
O3 Ba2 C3 22.52(7) . . ?
O22 Ba2 C3 96.49(9) 7 . ?
O4 Ba2 C7 107.16(8) 7 5_665 ?
O1 Ba2 C7 55.41(7) 2_655 5_665 ?
O8 Ba2 C7 19.44(10) 5_665 5_665 ?
O4 Ba2 C7 160.01(7) . 5_665 ?
O5 Ba2 C7 74.11(7) . 5_665 ?
O9 Ba2 C7 75.02(9) 2_655 5_665 ?
O21 Ba2 C7 128.66(8) . 5_665 ?
O3 Ba2 C7 131.74(8) . 5_665 ?
O22 Ba2 C7 78.72(9) 7 5_665 ?
C3 Ba2 C7 152.31(8) . 5_665 ?
O4 Ba2 Ba3 163.78(5) 7 . ?
O1 Ba2 Ba3 88.39(5) 2_655 . ?
O8 Ba2 Ba3 67.56(7) 5_665 . ?
O4 Ba2 Ba3 111.20(4) . . ?
O5 Ba2 Ba3 39.40(7) . . ?
O9 Ba2 Ba3 39.29(4) 2_655 . ?
O21 Ba2 Ba3 125.02(6) . . ?
O3 Ba2 Ba3 69.97(5) . . ?
O22 Ba2 Ba3 95.34(5) 7 . ?
C3 Ba2 Ba3 91.83(5) . . ?
C7 Ba2 Ba3 61.89(6) 5_665 . ?
O9 Ba3 O9 180.0 2_655 6_565 ?
O9 Ba3 O9 132.88(8) 2_655 5_665 ?
O9 Ba3 O9 47.12(8) 6_565 5_665 ?
O9 Ba3 O9 47.12(8) 2_655 . ?
O9 Ba3 O9 132.88(8) 6_565 . ?
O9 Ba3 O9 180.0 5_665 . ?
O9 Ba3 O5 80.89(6) 2_655 . ?
O9 Ba3 O5 99.11(6) 6_565 . ?
O9 Ba3 O5 80.89(6) 5_665 . ?
O9 Ba3 O5 99.11(6) . . ?
O9 Ba3 O5 99.11(6) 2_655 5_665 ?
O9 Ba3 O5 80.89(6) 6_565 5_665 ?
O9 Ba3 O5 99.11(6) 5_665 5_665 ?
O9 Ba3 O5 80.89(6) . 5_665 ?
O5 Ba3 O5 180.00(8) . 5_665 ?
O9 Ba3 O6 98.85(6) 2_655 . ?
O9 Ba3 O6 81.15(6) 6_565 . ?
O9 Ba3 O6 98.85(6) 5_665 . ?
O9 Ba3 O6 81.15(6) . . ?
O5 Ba3 O6 45.98(7) . . ?
O5 Ba3 O6 134.02(7) 5_665 . ?
O9 Ba3 O6 81.15(6) 2_655 5_665 ?
O9 Ba3 O6 98.85(6) 6_565 5_665 ?
O9 Ba3 O6 81.15(6) 5_665 5_665 ?
O9 Ba3 O6 98.85(6) . 5_665 ?
O5 Ba3 O6 134.02(7) . 5_665 ?
O5 Ba3 O6 45.98(7) 5_665 5_665 ?
O6 Ba3 O6 180.0 . 5_665 ?
O9 Ba3 C9 156.44(4) 2_655 5_665 ?
O9 Ba3 C9 23.56(4) 6_565 5_665 ?
O9 Ba3 C9 23.56(4) 5_665 5_665 ?
O9 Ba3 C9 156.44(4) . 5_665 ?
O5 Ba3 C9 90.0 . 5_665 ?
O5 Ba3 C9 90.0 5_665 5_665 ?
O6 Ba3 C9 90.0 . 5_665 ?
O6 Ba3 C9 90.0 5_665 5_665 ?
O9 Ba3 C9 23.56(4) 2_655 . ?
O9 Ba3 C9 156.44(4) 6_565 . ?
O9 Ba3 C9 156.44(4) 5_665 . ?
O9 Ba3 C9 23.56(4) . . ?
O5 Ba3 C9 90.0 . . ?
O5 Ba3 C9 90.0 5_665 . ?
O6 Ba3 C9 90.0 . . ?
O6 Ba3 C9 90.0 5_665 . ?
C9 Ba3 C9 180.0 5_665 . ?
O9 Ba3 O7 67.05(4) 2_655 5_665 ?
O9 Ba3 O7 112.95(4) 6_565 5_665 ?
O9 Ba3 O7 67.05(4) 5_665 5_665 ?
O9 Ba3 O7 112.95(4) . 5_665 ?
O5 Ba3 O7 79.36(9) . 5_665 ?
O5 Ba3 O7 100.64(9) 5_665 5_665 ?
O6 Ba3 O7 125.34(9) . 5_665 ?
O6 Ba3 O7 54.66(9) 5_665 5_665 ?
C9 Ba3 O7 90.0 5_665 5_665 ?
C9 Ba3 O7 90.0 . 5_665 ?
O9 Ba3 O7 112.95(4) 2_655 . ?
O9 Ba3 O7 67.05(4) 6_565 . ?
O9 Ba3 O7 112.95(4) 5_665 . ?
O9 Ba3 O7 67.05(4) . . ?
O5 Ba3 O7 100.64(9) . . ?
O5 Ba3 O7 79.36(9) 5_665 . ?
O6 Ba3 O7 54.66(9) . . ?
O6 Ba3 O7 125.34(9) 5_665 . ?
C9 Ba3 O7 90.0 5_665 . ?
C9 Ba3 O7 90.0 . . ?
O7 Ba3 O7 180.0 5_665 . ?
O13 Cl1 O11 110.58(18) . 6 ?
O13 Cl1 O11 110.58(18) . . ?
O11 Cl1 O11 108.6(2) 6 . ?
O13 Cl1 O12 110.1(3) . . ?
O11 Cl1 O12 108.44(17) 6 . ?
O11 Cl1 O12 108.44(17) . . ?
Cl1 O11 Ba1 142.23(18) . . ?
Cl1 O12 Ba1 128.49(7) . 7_656 ?
Cl1 O12 Ba1 128.48(7) . 4_646 ?
Ba1 O12 Ba1 99.55(10) 7_656 4_646 ?
O23 Cl2 O21 110.61(16) . 6 ?
O23 Cl2 O21 110.61(16) . . ?
O21 Cl2 O21 108.7(2) 6 . ?
O23 Cl2 O22 109.3(3) . . ?
O21 Cl2 O22 108.80(16) 6 . ?
O21 Cl2 O22 108.80(16) . . ?
Cl2 O21 Ba2 140.61(16) . . ?
Cl2 O22 Ba2 130.95(6) . 4_545 ?
Cl2 O22 Ba2 130.95(6) . 7 ?
Ba2 O22 Ba2 97.42(11) 4_545 7 ?
C1 O1 Ba2 147.7(2) . 2_655 ?
C1 O1 Ba1 96.0(2) . . ?
Ba2 O1 Ba1 115.85(7) 2_655 . ?
C1 O2 Ba1 157.5(2) . 7_656 ?
C1 O2 Ba1 94.26(16) . . ?
Ba1 O2 Ba1 104.17(9) 7_656 . ?
C5 O5 Ba3 99.4(2) . . ?
C5 O5 Ba2 122.28(10) . . ?
Ba3 O5 Ba2 99.79(8) . . ?
C5 O5 Ba2 122.28(10) . 6_565 ?
Ba3 O5 Ba2 99.79(8) . 6_565 ?
Ba2 O5 Ba2 107.11(8) . 6_565 ?
C5 O6 Ba1 124.04(7) . 6_565 ?
C5 O6 Ba1 124.04(7) . . ?
Ba1 O6 Ba1 109.46(8) 6_565 . ?
C5 O6 Ba3 93.4(2) . . ?
Ba1 O6 Ba3 96.22(8) 6_565 . ?
Ba1 O6 Ba3 96.22(8) . . ?
C7 O7 Ba1 117.89(12) . 6_565 ?
C7 O7 Ba1 117.89(12) . . ?
Ba1 O7 Ba1 107.51(13) 6_565 . ?
C7 O7 Ba3 127.6(3) . . ?
Ba1 O7 Ba3 90.04(7) 6_565 . ?
Ba1 O7 Ba3 90.04(7) . . ?
C7 O8 Ba2 114.13(13) . 2_655 ?
C7 O8 Ba2 114.13(13) . 5_665 ?
Ba2 O8 Ba2 114.12(11) 2_655 5_665 ?
C9 O9 Ba3 95.7(2) . . ?
C9 O9 Ba1 122.07(16) . . ?
Ba3 O9 Ba1 98.75(7) . . ?
C9 O9 Ba2 123.07(16) . 2_655 ?
Ba3 O9 Ba2 99.08(7) . 2_655 ?
Ba1 O9 Ba2 109.44(6) . 2_655 ?
O1 C1 O2 122.2(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 Ba1 61.10(17) . . ?
O2 C1 Ba1 62.78(15) . . ?
C2 C1 Ba1 167.0(2) . . ?
C3 O3 Ba1 133.39(18) . . ?
C3 O3 Ba2 88.19(15) . . ?
Ba1 O3 Ba2 137.66(9) . . ?
C3 O4 Ba2 148.1(2) . 7 ?
C3 O4 Ba2 102.6(2) . . ?
Ba2 O4 Ba2 105.21(6) 7 . ?
O3 C3 O4 122.4(3) . . ?
O3 C3 C4 120.1(3) . . ?
O4 C3 C4 117.5(3) . . ?
O3 C3 Ba2 69.28(15) . . ?
O4 C3 Ba2 55.03(16) . . ?
C4 C3 Ba2 163.8(2) . . ?
O6 C5 O5 121.2(4) . . ?
O6 C5 C6 119.7(3) . . ?
O5 C5 C6 119.1(4) . . ?
O6 C5 Ba3 63.5(2) . . ?
O5 C5 Ba3 57.8(2) . . ?
C6 C5 Ba3 176.9(2) . . ?
O8 C7 O7 122.5(4) . . ?
O8 C7 C8 117.2(4) . . ?
O7 C7 C8 120.3(5) . . ?
O8 C7 Ba2 46.43(9) . 2_655 ?
O7 C7 Ba2 97.49(19) . 2_655 ?
C8 C7 Ba2 124.6(2) . 2_655 ?
O8 C7 Ba2 46.43(9) . 5_665 ?
O7 C7 Ba2 97.49(19) . 5_665 ?
C8 C7 Ba2 124.6(2) . 5_665 ?
Ba2 C7 Ba2 83.56(10) 2_655 5_665 ?
O9 C9 O9 121.5(4) . 2_655 ?
O9 C9 C10 119.23(19) . . ?
O9 C9 C10 119.23(19) 2_655 . ?
O9 C9 Ba3 60.77(19) . . ?
O9 C9 Ba3 60.77(19) 2_655 . ?
C10 C9 Ba3 180.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 2.657(2) 7_656 ?
Ba1 O6 2.8102(14) . ?
Ba1 O1 2.819(2) . ?
Ba1 O3 2.824(2) . ?
Ba1 O9 2.838(2) . ?
Ba1 O7 2.845(2) . ?
Ba1 O2 2.855(2) . ?
Ba1 O11 2.888(3) . ?
Ba1 O12 3.005(2) 7_656 ?
Ba1 C1 3.202(3) . ?
Ba1 Ba3 4.2420(3) . ?
Ba1 Ba1 4.3506(4) 7_656 ?
Ba2 O4 2.680(2) 7 ?
Ba2 O1 2.694(2) 2_655 ?
Ba2 O8 2.7263(17) 5_665 ?
Ba2 O4 2.731(2) . ?
Ba2 O5 2.8442(14) . ?
Ba2 O9 2.885(2) 2_655 ?
Ba2 O21 2.891(3) . ?
Ba2 O3 3.044(2) . ?
Ba2 O22 3.045(3) 7 ?
Ba2 C3 3.253(3) . ?
Ba2 C7 3.434(3) 5_665 ?
Ba2 Ba3 4.2884(4) . ?
Ba3 O9 2.750(2) 2_655 ?
Ba3 O9 2.750(2) 6_565 ?
Ba3 O9 2.750(2) 5_665 ?
Ba3 O9 2.750(2) . ?
Ba3 O5 2.762(3) . ?
Ba3 O5 2.762(3) 5_665 ?
Ba3 O6 2.888(3) . ?
Ba3 O6 2.888(3) 5_665 ?
Ba3 C9 3.136(4) 5_665 ?
Ba3 C9 3.136(4) . ?
Ba3 O7 3.145(3) 5_665 ?
Ba3 O7 3.145(3) . ?
Cl1 O13 1.395(5) . ?
Cl1 O11 1.439(3) 6 ?
Cl1 O11 1.439(3) . ?
Cl1 O12 1.453(3) . ?
O12 Ba1 3.005(2) 7_656 ?
O12 Ba1 3.005(2) 4_646 ?
Cl2 O23 1.417(3) . ?
Cl2 O21 1.433(3) 6 ?
Cl2 O21 1.433(3) . ?
Cl2 O22 1.443(4) . ?
O22 Ba2 3.045(3) 4_545 ?
O22 Ba2 3.045(3) 7 ?
O1 C1 1.251(3) . ?
O1 Ba2 2.694(2) 2_655 ?
O2 C1 1.253(4) . ?
O2 Ba1 2.657(2) 7_656 ?
O5 C5 1.269(4) . ?
O5 Ba2 2.8442(14) 6_565 ?
O6 C5 1.267(5) . ?
O6 Ba1 2.8102(14) 6_565 ?
O7 C7 1.258(6) . ?
O7 Ba1 2.845(2) 6_565 ?
O8 C7 1.253(6) . ?
O8 Ba2 2.7263(17) 2_655 ?
O8 Ba2 2.7263(17) 5_665 ?
O9 C9 1.260(3) . ?
O9 Ba2 2.885(2) 2_655 ?
C1 C2 1.515(5) . ?
O3 C3 1.247(4) . ?
O4 C3 1.270(3) . ?
O4 Ba2 2.680(2) 7 ?
C3 C4 1.504(4) . ?
C5 C6 1.493(7) . ?
C7 C8 1.507(6) . ?
C7 Ba2 3.434(3) 2_655 ?
C7 Ba2 3.434(3) 5_665 ?
C9 O9 1.260(3) 2_655 ?
C9 C10 1.500(6) . ?
