#------------------------------------------------------------------------------
#$Date: 2016-03-16 10:47:42 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178219 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100053.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_1100053
loop_
_publ_author_name
'Francesconi, M. Grazia'
'Barker, Marten G.'
'Wilson, Claire'
_publ_section_title
;
 Novel ternary N-containing mixed-anion compounds with ionic and covalent
 features
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1358
_journal_page_last               1359
_journal_paper_doi               10.1039/b203382h
_journal_year                    2002
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba5 Cl2.5 Mo N4 O0.75'
_chemical_formula_weight         939.30
_chemical_melting_point          ?
_chemical_name_common            ?
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8277(14)
_cell_length_b                   11.8401(15)
_cell_length_c                   10.3631(14)
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.9
_cell_volume                     1232.2(3)
_computing_cell_refinement       'Bruker SAINT version 6.01 (Bruker, 1999)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999)
J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2399
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    17.221
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.165
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.00028(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                1199
_reflns_number_total             1374
_reflns_threshold_expression     >2sigma(I)
_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      'C 2/m'
_cod_original_formula_sum        'Ba5 Cl2.50 Mo N4 O0.75'
_cod_database_code               1100053
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 0.16400(8) 0.5000 0.49401(9) 0.0148(3) Uani 1 2 d S . .
Ba2 Ba 0.54858(8) 0.5000 0.68173(10) 0.0182(3) Uani 1 2 d S . .
Ba3 Ba 0.15362(9) 0.5000 0.85958(10) 0.0205(3) Uani 1 2 d S . .
Ba4 Ba 0.33163(6) 0.26059(5) 0.73189(7) 0.0169(2) Uani 1 1 d . . .
Mo5 Mo 0.5000 0.25210(9) 0.5000 0.0142(3) Uani 1 2 d S . .
Cl6 Cl 0.5000 0.5000 1.0000 0.057(2) Uani 1 4 d S . .
Cl7 Cl 0.3375(7) 0.2968(6) 1.0466(7) 0.0419(17) Uani 0.50 1 d P . .
Cl8 Cl 0.8569(3) 0.5000 0.8363(4) 0.0209(8) Uani 1 2 d S . .
N9 N 0.3619(7) 0.3475(7) 0.4943(9) 0.0150(17) Uani 1 1 d . . .
N10 N 0.4510(8) 0.1582(7) 0.3463(11) 0.027(2) Uani 1 1 d . . .
O11 O 0.3464(16) 0.5000 0.768(2) 0.045(5) Uani 0.75 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O11 Ba1 N9 75.4(3) . 6_565 ?
O11 Ba1 N9 75.4(3) . . ?
N9 Ba1 N9 80.3(3) 6_565 . ?
O11 Ba1 N10 130.9(2) . 8_455 ?
N9 Ba1 N10 150.2(3) 6_565 8_455 ?
N9 Ba1 N10 92.3(2) . 8_455 ?
O11 Ba1 N10 130.9(2) . 3_455 ?
N9 Ba1 N10 92.3(2) 6_565 3_455 ?
N9 Ba1 N10 150.2(3) . 3_455 ?
N10 Ba1 N10 79.8(3) 8_455 3_455 ?
O11 Ba1 N10 74.1(3) . 7_556 ?
N9 Ba1 N10 149.4(2) 6_565 7_556 ?
N9 Ba1 N10 94.1(2) . 7_556 ?
N10 Ba1 N10 59.3(4) 8_455 7_556 ?
N10 Ba1 N10 106.0(2) 3_455 7_556 ?
O11 Ba1 N10 74.1(3) . 4_556 ?
N9 Ba1 N10 94.1(2) 6_565 4_556 ?
N9 Ba1 N10 149.4(2) . 4_556 ?
N10 Ba1 N10 106.0(2) 8_455 4_556 ?
N10 Ba1 N10 59.3(4) 3_455 4_556 ?
N10 Ba1 N10 75.6(3) 7_556 4_556 ?
O11 Ba1 Cl8 142.5(3) . 5_666 ?
N9 Ba1 Cl8 76.12(18) 6_565 5_666 ?
N9 Ba1 Cl8 76.12(18) . 5_666 ?
N10 Ba1 Cl8 74.1(2) 8_455 5_666 ?
N10 Ba1 Cl8 74.1(2) 3_455 5_666 ?
N10 Ba1 Cl8 131.99(19) 7_556 5_666 ?
N10 Ba1 Cl8 131.99(19) 4_556 5_666 ?
O11 Ba1 Mo5 98.85(15) . 7_556 ?
N9 Ba1 Mo5 161.19(16) 6_565 7_556 ?
N9 Ba1 Mo5 80.94(16) . 7_556 ?
N10 Ba1 Mo5 32.06(19) 8_455 7_556 ?
N10 Ba1 Mo5 104.52(16) 3_455 7_556 ?
N10 Ba1 Mo5 32.02(18) 7_556 7_556 ?
N10 Ba1 Mo5 101.63(17) 4_556 7_556 ?
Cl8 Ba1 Mo5 100.27(3) 5_666 7_556 ?
O11 Ba1 Mo5 98.85(15) . 3_455 ?
N9 Ba1 Mo5 80.94(16) 6_565 3_455 ?
N9 Ba1 Mo5 161.19(16) . 3_455 ?
N10 Ba1 Mo5 104.52(16) 8_455 3_455 ?
N10 Ba1 Mo5 32.06(19) 3_455 3_455 ?
N10 Ba1 Mo5 101.63(17) 7_556 3_455 ?
N10 Ba1 Mo5 32.02(18) 4_556 3_455 ?
Cl8 Ba1 Mo5 100.27(3) 5_666 3_455 ?
Mo5 Ba1 Mo5 117.82(3) 7_556 3_455 ?
O11 Ba1 Ba1 107.3(3) . 5_566 ?
N9 Ba1 Ba1 139.82(16) 6_565 5_566 ?
N9 Ba1 Ba1 139.82(16) . 5_566 ?
N10 Ba1 Ba1 54.70(18) 8_455 5_566 ?
N10 Ba1 Ba1 54.70(18) 3_455 5_566 ?
N10 Ba1 Ba1 51.26(17) 7_556 5_566 ?
N10 Ba1 Ba1 51.26(17) 4_556 5_566 ?
Cl8 Ba1 Ba1 110.20(7) 5_666 5_566 ?
Mo5 Ba1 Ba1 58.910(14) 7_556 5_566 ?
Mo5 Ba1 Ba1 58.910(14) 3_455 5_566 ?
O11 Ba1 Ba4 49.145(18) . 6_565 ?
N9 Ba1 Ba4 47.92(17) 6_565 6_565 ?
N9 Ba1 Ba4 107.73(17) . 6_565 ?
N10 Ba1 Ba4 157.31(18) 8_455 6_565 ?
N10 Ba1 Ba4 87.32(18) 3_455 6_565 ?
N10 Ba1 Ba4 107.59(18) 7_556 6_565 ?
N10 Ba1 Ba4 51.38(17) 4_556 6_565 ?
Cl8 Ba1 Ba4 120.24(3) 5_666 6_565 ?
Mo5 Ba1 Ba4 139.49(3) 7_556 6_565 ?
Mo5 Ba1 Ba4 57.690(14) 3_455 6_565 ?
Ba1 Ba1 Ba4 102.63(2) 5_566 6_565 ?
O11 Ba2 N9 76.4(4) . . ?
O11 Ba2 N9 76.4(4) . 6_565 ?
N9 Ba2 N9 78.3(3) . 6_565 ?
O11 Ba2 N9 134.8(3) . 2_656 ?
N9 Ba2 N9 60.7(3) . 2_656 ?
N9 Ba2 N9 106.05(18) 6_565 2_656 ?
O11 Ba2 N9 134.8(3) . 5_666 ?
N9 Ba2 N9 106.05(19) . 5_666 ?
N9 Ba2 N9 60.7(3) 6_565 5_666 ?
N9 Ba2 N9 74.7(3) 2_656 5_666 ?
O11 Ba2 Cl8 133.4(5) . . ?
N9 Ba2 Cl8 134.27(15) . . ?
N9 Ba2 Cl8 134.27(15) 6_565 . ?
N9 Ba2 Cl8 77.48(16) 2_656 . ?
N9 Ba2 Cl8 77.48(16) 5_666 . ?
O11 Ba2 Mo5 102.0(2) . . ?
N9 Ba2 Mo5 32.88(14) . . ?
N9 Ba2 Mo5 104.12(17) 6_565 . ?
N9 Ba2 Mo5 32.83(14) 2_656 . ?
N9 Ba2 Mo5 101.63(16) 5_666 . ?
Cl8 Ba2 Mo5 101.40(4) . . ?
O11 Ba2 Mo5 102.0(2) . 5_666 ?
N9 Ba2 Mo5 104.12(17) . 5_666 ?
N9 Ba2 Mo5 32.88(15) 6_565 5_666 ?
N9 Ba2 Mo5 101.63(16) 2_656 5_666 ?
N9 Ba2 Mo5 32.83(14) 5_666 5_666 ?
Cl8 Ba2 Mo5 101.40(4) . 5_666 ?
Mo5 Ba2 Mo5 118.23(3) . 5_666 ?
O11 Ba2 Ba2 114.0(5) . 5_666 ?
N9 Ba2 Ba2 54.52(17) . 5_666 ?
N9 Ba2 Ba2 54.52(17) 6_565 5_666 ?
N9 Ba2 Ba2 51.52(16) 2_656 5_666 ?
N9 Ba2 Ba2 51.52(16) 5_666 5_666 ?
Cl8 Ba2 Ba2 112.64(8) . 5_666 ?
Mo5 Ba2 Ba2 59.113(17) . 5_666 ?
Mo5 Ba2 Ba2 59.113(17) 5_666 5_666 ?
O11 Ba2 Cl6 42.0(5) . . ?
N9 Ba2 Cl6 108.67(16) . . ?
N9 Ba2 Cl6 108.67(16) 6_565 . ?
N9 Ba2 Cl6 140.33(15) 2_656 . ?
N9 Ba2 Cl6 140.33(15) 5_666 . ?
Cl8 Ba2 Cl6 91.44(7) . . ?
Mo5 Ba2 Cl6 117.948(17) . . ?
Mo5 Ba2 Cl6 117.948(17) 5_666 . ?
Ba2 Ba2 Cl6 155.92(4) 5_666 . ?
O11 Ba2 Cl7 79.6(3) . 5_667 ?
N9 Ba2 Cl7 155.89(18) . 5_667 ?
N9 Ba2 Cl7 93.3(2) 6_565 5_667 ?
N9 Ba2 Cl7 143.16(18) 2_656 5_667 ?
N9 Ba2 Cl7 88.78(19) 5_666 5_667 ?
Cl8 Ba2 Cl7 66.75(11) . 5_667 ?
Mo5 Ba2 Cl7 162.40(10) . 5_667 ?
Mo5 Ba2 Cl7 77.98(11) 5_666 5_667 ?
Ba2 Ba2 Cl7 136.51(11) 5_666 5_667 ?
Cl6 Ba2 Cl7 52.31(11) . 5_667 ?
O11 Ba2 Cl7 79.6(3) . 2_657 ?
N9 Ba2 Cl7 93.3(2) . 2_657 ?
N9 Ba2 Cl7 155.89(18) 6_565 2_657 ?
N9 Ba2 Cl7 88.78(19) 2_656 2_657 ?
N9 Ba2 Cl7 143.16(18) 5_666 2_657 ?
Cl8 Ba2 Cl7 66.75(11) . 2_657 ?
Mo5 Ba2 Cl7 77.98(11) . 2_657 ?
Mo5 Ba2 Cl7 162.40(10) 5_666 2_657 ?
Ba2 Ba2 Cl7 136.51(11) 5_666 2_657 ?
Cl6 Ba2 Cl7 52.31(12) . 2_657 ?
Cl7 Ba2 Cl7 85.2(2) 5_667 2_657 ?
O11 Ba3 N10 82.5(4) . 7_556 ?
O11 Ba3 N10 82.5(4) . 4_556 ?
N10 Ba3 N10 86.0(4) 7_556 4_556 ?
O11 Ba3 Cl8 156.0(5) . 1_455 ?
N10 Ba3 Cl8 80.01(19) 7_556 1_455 ?
N10 Ba3 Cl8 80.01(19) 4_556 1_455 ?
O11 Ba3 Cl8 133.7(5) . 5_667 ?
N10 Ba3 Cl8 127.6(2) 7_556 5_667 ?
N10 Ba3 Cl8 127.6(2) 4_556 5_667 ?
Cl8 Ba3 Cl8 70.26(11) 1_455 5_667 ?
O11 Ba3 Cl7 79.8(3) . 6_565 ?
N10 Ba3 Cl7 161.6(2) 7_556 6_565 ?
N10 Ba3 Cl7 86.6(2) 4_556 6_565 ?
Cl8 Ba3 Cl7 115.28(14) 1_455 6_565 ?
Cl8 Ba3 Cl7 69.68(12) 5_667 6_565 ?
O11 Ba3 Cl7 79.8(3) . . ?
N10 Ba3 Cl7 86.6(2) 7_556 . ?
N10 Ba3 Cl7 161.6(2) 4_556 . ?
Cl8 Ba3 Cl7 115.28(14) 1_455 . ?
Cl8 Ba3 Cl7 69.68(12) 5_667 . ?
Cl7 Ba3 Cl7 95.2(3) 6_565 . ?
O11 Ba3 Cl6 42.7(5) . . ?
N10 Ba3 Cl6 113.09(18) 7_556 . ?
N10 Ba3 Cl6 113.09(18) 4_556 . ?
Cl8 Ba3 Cl6 161.28(8) 1_455 . ?
Cl8 Ba3 Cl6 91.02(7) 5_667 . ?
Cl7 Ba3 Cl6 55.11(14) 6_565 . ?
Cl7 Ba3 Cl6 55.11(14) . . ?
O11 Ba3 Cl7 98.83(14) . 7_557 ?
N10 Ba3 Cl7 60.7(2) 7_556 7_557 ?
N10 Ba3 Cl7 146.0(2) 4_556 7_557 ?
Cl8 Ba3 Cl7 86.82(11) 1_455 7_557 ?
Cl8 Ba3 Cl7 75.14(10) 5_667 7_557 ?
Cl7 Ba3 Cl7 127.22(6) 6_565 7_557 ?
Cl7 Ba3 Cl7 34.8(3) . 7_557 ?
Cl6 Ba3 Cl7 88.37(12) . 7_557 ?
O11 Ba3 Cl7 98.83(14) . 4_557 ?
N10 Ba3 Cl7 146.0(2) 7_556 4_557 ?
N10 Ba3 Cl7 60.7(2) 4_556 4_557 ?
Cl8 Ba3 Cl7 86.82(11) 1_455 4_557 ?
Cl8 Ba3 Cl7 75.14(10) 5_667 4_557 ?
Cl7 Ba3 Cl7 34.8(3) 6_565 4_557 ?
Cl7 Ba3 Cl7 127.22(6) . 4_557 ?
Cl6 Ba3 Cl7 88.37(12) . 4_557 ?
Cl7 Ba3 Cl7 150.0(2) 7_557 4_557 ?
O11 Ba3 Ba1 46.6(5) . . ?
N10 Ba3 Ba1 52.2(2) 7_556 . ?
N10 Ba3 Ba1 52.2(2) 4_556 . ?
Cl8 Ba3 Ba1 109.41(8) 1_455 . ?
Cl8 Ba3 Ba1 179.67(7) 5_667 . ?
Cl7 Ba3 Ba1 110.52(11) 6_565 . ?
Cl7 Ba3 Ba1 110.52(11) . . ?
Cl6 Ba3 Ba1 89.31(2) . . ?
Cl7 Ba3 Ba1 104.87(10) 7_557 . ?
Cl7 Ba3 Ba1 104.87(10) 4_557 . ?
O11 Ba3 Ba4 46.64(6) . 6_565 ?
N10 Ba3 Ba4 110.0(2) 7_556 6_565 ?
N10 Ba3 Ba4 50.01(18) 4_556 6_565 ?
Cl8 Ba3 Ba4 126.38(4) 1_455 6_565 ?
Cl8 Ba3 Ba4 122.37(4) 5_667 6_565 ?
Cl7 Ba3 Ba4 53.10(11) 6_565 6_565 ?
Cl7 Ba3 Ba4 117.76(14) . 6_565 ?
Cl6 Ba3 Ba4 63.418(16) . 6_565 ?
Cl7 Ba3 Ba4 145.13(10) 7_557 6_565 ?
Cl7 Ba3 Ba4 54.92(10) 4_557 6_565 ?
Ba1 Ba3 Ba4 57.797(17) . 6_565 ?
N9 Ba4 N9 74.3(2) . 7_556 ?
N9 Ba4 O11 74.3(4) . . ?
N9 Ba4 O11 123.4(4) 7_556 . ?
N9 Ba4 N10 63.4(2) . 2_656 ?
N9 Ba4 N10 90.4(2) 7_556 2_656 ?
O11 Ba4 N10 115.0(3) . 2_656 ?
N9 Ba4 N10 95.0(3) . 7_556 ?
N9 Ba4 N10 63.5(2) 7_556 7_556 ?
O11 Ba4 N10 73.7(4) . 7_556 ?
N10 Ba4 N10 150.7(4) 2_656 7_556 ?
N9 Ba4 Cl8 128.27(17) . 3_445 ?
N9 Ba4 Cl8 77.78(18) 7_556 3_445 ?
O11 Ba4 Cl8 155.0(4) . 3_445 ?
N10 Ba4 Cl8 74.36(18) 2_656 3_445 ?
N10 Ba4 Cl8 110.07(18) 7_556 3_445 ?
N9 Ba4 Cl7 149.9(2) . . ?
N9 Ba4 Cl7 128.6(2) 7_556 . ?
O11 Ba4 Cl7 76.2(4) . . ?
N10 Ba4 Cl7 126.5(2) 2_656 . ?
N10 Ba4 Cl7 82.2(2) 7_556 . ?
Cl8 Ba4 Cl7 79.88(14) 3_445 . ?
N9 Ba4 Cl7 96.00(19) . 2_657 ?
N9 Ba4 Cl7 150.53(19) 7_556 2_657 ?
O11 Ba4 Cl7 78.4(4) . 2_657 ?
N10 Ba4 Cl7 60.9(2) 2_656 2_657 ?
N10 Ba4 Cl7 145.9(2) 7_556 2_657 ?
Cl8 Ba4 Cl7 87.69(14) 3_445 2_657 ?
Cl7 Ba4 Cl7 72.23(19) . 2_657 ?
N9 Ba4 Cl7 155.70(19) . 7_557 ?
N9 Ba4 Cl7 92.8(2) 7_556 7_557 ?
O11 Ba4 Cl7 97.2(4) . 7_557 ?
N10 Ba4 Cl7 138.7(2) 2_656 7_557 ?
N10 Ba4 Cl7 60.7(2) 7_556 7_557 ?
Cl8 Ba4 Cl7 66.18(12) 3_445 7_557 ?
Cl7 Ba4 Cl7 35.8(3) . 7_557 ?
Cl7 Ba4 Cl7 104.66(19) 2_657 7_557 ?
N9 Ba4 Mo5 80.75(16) . 7_556 ?
N9 Ba4 Mo5 31.91(15) 7_556 7_556 ?
O11 Ba4 Mo5 97.2(4) . 7_556 ?
N10 Ba4 Mo5 120.1(2) 2_656 7_556 ?
N10 Ba4 Mo5 31.93(18) 7_556 7_556 ?
Cl8 Ba4 Mo5 97.17(7) 3_445 7_556 ?
Cl7 Ba4 Mo5 108.85(13) . 7_556 ?
Cl7 Ba4 Mo5 175.12(12) 2_657 7_556 ?
Cl7 Ba4 Mo5 77.74(12) 7_557 7_556 ?
N9 Ba4 Mo5 31.64(15) . . ?
N9 Ba4 Mo5 80.32(15) 7_556 . ?
O11 Ba4 Mo5 95.7(3) . . ?
N10 Ba4 Mo5 31.72(18) 2_656 . ?
N10 Ba4 Mo5 124.0(2) 7_556 . ?
Cl8 Ba4 Mo5 101.52(6) 3_445 . ?
Cl7 Ba4 Mo5 149.76(14) . . ?
Cl7 Ba4 Mo5 77.63(10) 2_657 . ?
Cl7 Ba4 Mo5 167.12(12) 7_557 . ?
Mo5 Ba4 Mo5 100.98(2) 7_556 . ?
N9 Ba4 Ba1 48.00(15) . . ?
N9 Ba4 Ba1 76.61(17) 7_556 . ?
O11 Ba4 Ba1 47.5(4) . . ?
N10 Ba4 Ba1 111.23(18) 2_656 . ?
N10 Ba4 Ba1 52.35(19) 7_556 . ?
Cl8 Ba4 Ba1 153.77(7) 3_445 . ?
Cl7 Ba4 Ba1 112.40(11) . . ?
Cl7 Ba4 Ba1 117.77(12) 2_657 . ?
Cl7 Ba4 Ba1 109.57(10) 7_557 . ?
Mo5 Ba4 Ba1 57.36(2) 7_556 . ?
Mo5 Ba4 Ba1 79.61(2) . . ?
N10 Mo5 N10 106.1(6) . 2_656 ?
N10 Mo5 N9 111.2(4) . 2_656 ?
N10 Mo5 N9 111.7(4) 2_656 2_656 ?
N10 Mo5 N9 111.7(4) . . ?
N10 Mo5 N9 111.2(4) 2_656 . ?
N9 Mo5 N9 105.1(5) 2_656 . ?
N10 Mo5 Ba2 157.7(3) . . ?
N10 Mo5 Ba2 96.1(3) 2_656 . ?
N9 Mo5 Ba2 60.3(3) 2_656 . ?
N9 Mo5 Ba2 56.8(2) . . ?
N10 Mo5 Ba2 96.1(3) . 5_666 ?
N10 Mo5 Ba2 157.7(3) 2_656 5_666 ?
N9 Mo5 Ba2 56.8(2) 2_656 5_666 ?
N9 Mo5 Ba2 60.3(3) . 5_666 ?
Ba2 Mo5 Ba2 61.77(3) . 5_666 ?
N10 Mo5 Ba1 61.1(3) . 7_556 ?
N10 Mo5 Ba1 56.9(3) 2_656 7_556 ?
N9 Mo5 Ba1 158.4(2) 2_656 7_556 ?
N9 Mo5 Ba1 96.4(2) . 7_556 ?
Ba2 Mo5 Ba1 134.393(19) . 7_556 ?
Ba2 Mo5 Ba1 140.375(19) 5_666 7_556 ?
N10 Mo5 Ba1 56.9(3) . 3_545 ?
N10 Mo5 Ba1 61.1(3) 2_656 3_545 ?
N9 Mo5 Ba1 96.4(2) 2_656 3_545 ?
N9 Mo5 Ba1 158.4(2) . 3_545 ?
Ba2 Mo5 Ba1 140.375(19) . 3_545 ?
Ba2 Mo5 Ba1 134.393(19) 5_666 3_545 ?
Ba1 Mo5 Ba1 62.18(3) 7_556 3_545 ?
N10 Mo5 Ba4 59.5(3) . 7_556 ?
N10 Mo5 Ba4 117.1(3) 2_656 7_556 ?
N9 Mo5 Ba4 130.9(3) 2_656 7_556 ?
N9 Mo5 Ba4 52.9(3) . 7_556 ?
Ba2 Mo5 Ba4 108.79(3) . 7_556 ?
Ba2 Mo5 Ba4 75.62(2) 5_666 7_556 ?
Ba1 Mo5 Ba4 64.947(19) 7_556 7_556 ?
Ba1 Mo5 Ba4 110.48(3) 3_545 7_556 ?
N10 Mo5 Ba4 117.1(3) . 8 ?
N10 Mo5 Ba4 59.5(3) 2_656 8 ?
N9 Mo5 Ba4 52.9(3) 2_656 8 ?
N9 Mo5 Ba4 130.9(3) . 8 ?
Ba2 Mo5 Ba4 75.62(2) . 8 ?
Ba2 Mo5 Ba4 108.79(3) 5_666 8 ?
Ba1 Mo5 Ba4 110.48(3) 7_556 8 ?
Ba1 Mo5 Ba4 64.947(19) 3_545 8 ?
Ba4 Mo5 Ba4 175.08(4) 7_556 8 ?
N10 Mo5 Ba4 59.0(3) . 2_656 ?
N10 Mo5 Ba4 123.4(3) 2_656 2_656 ?
N9 Mo5 Ba4 52.2(3) 2_656 2_656 ?
N9 Mo5 Ba4 125.3(3) . 2_656 ?
Ba2 Mo5 Ba4 109.83(3) . 2_656 ?
Ba2 Mo5 Ba4 67.15(2) 5_666 2_656 ?
Ba1 Mo5 Ba4 115.73(3) 7_556 2_656 ?
Ba1 Mo5 Ba4 67.348(18) 3_545 2_656 ?
Ba4 Mo5 Ba4 101.12(2) 7_556 2_656 ?
Ba4 Mo5 Ba4 79.02(2) 8 2_656 ?
N10 Mo5 Ba4 123.4(3) . . ?
N10 Mo5 Ba4 59.0(3) 2_656 . ?
N9 Mo5 Ba4 125.3(3) 2_656 . ?
N9 Mo5 Ba4 52.2(3) . . ?
Ba2 Mo5 Ba4 67.15(2) . . ?
Ba2 Mo5 Ba4 109.83(3) 5_666 . ?
Ba1 Mo5 Ba4 67.348(18) 7_556 . ?
Ba1 Mo5 Ba4 115.73(3) 3_545 . ?
Ba4 Mo5 Ba4 79.02(2) 7_556 . ?
Ba4 Mo5 Ba4 101.12(2) 8 . ?
Ba4 Mo5 Ba4 176.73(4) 2_656 . ?
Ba3 Cl6 Ba3 180.0 5_667 . ?
Ba3 Cl6 Ba2 82.92(2) 5_667 . ?
Ba3 Cl6 Ba2 97.08(2) . . ?
Ba3 Cl6 Ba2 97.08(2) 5_667 5_667 ?
Ba3 Cl6 Ba2 82.92(2) . 5_667 ?
Ba2 Cl6 Ba2 180.0 . 5_667 ?
Cl7 Cl7 Ba3 82.6(3) 7_557 . ?
Cl7 Cl7 Ba4 78.1(4) 7_557 . ?
Ba3 Cl7 Ba4 73.97(14) . . ?
Cl7 Cl7 Ba4 140.3(4) 7_557 2_657 ?
Ba3 Cl7 Ba4 137.0(3) . 2_657 ?
Ba4 Cl7 Ba4 105.84(17) . 2_657 ?
Cl7 Cl7 Ba4 66.0(3) 7_557 7_557 ?
Ba3 Cl7 Ba4 100.39(15) . 7_557 ?
Ba4 Cl7 Ba4 144.2(3) . 7_557 ?
Ba4 Cl7 Ba4 101.85(17) 2_657 7_557 ?
Cl7 Cl7 Ba2 135.2(4) 7_557 5_667 ?
Ba3 Cl7 Ba2 85.71(16) . 5_667 ?
Ba4 Cl7 Ba2 138.7(2) . 5_667 ?
Ba4 Cl7 Ba2 66.09(14) 2_657 5_667 ?
Ba4 Cl7 Ba2 73.94(13) 7_557 5_667 ?
Cl7 Cl7 Ba3 62.7(3) 7_557 7_557 ?
Ba3 Cl7 Ba3 145.2(3) . 7_557 ?
Ba4 Cl7 Ba3 97.40(18) . 7_557 ?
Ba4 Cl7 Ba3 77.70(12) 2_657 7_557 ?
Ba4 Cl7 Ba3 66.72(13) 7_557 7_557 ?
Ba2 Cl7 Ba3 118.38(18) 5_667 7_557 ?
Ba2 Cl8 Ba3 155.64(14) . 1_655 ?
Ba2 Cl8 Ba3 94.62(9) . 5_667 ?
Ba3 Cl8 Ba3 109.74(11) 1_655 5_667 ?
Ba2 Cl8 Ba4 83.59(7) . 8 ?
Ba3 Cl8 Ba4 88.96(6) 1_655 8 ?
Ba3 Cl8 Ba4 107.39(6) 5_667 8 ?
Ba2 Cl8 Ba4 83.59(7) . 3 ?
Ba3 Cl8 Ba4 88.96(6) 1_655 3 ?
Ba3 Cl8 Ba4 107.39(6) 5_667 3 ?
Ba4 Cl8 Ba4 143.70(13) 8 3 ?
Ba2 Cl8 Ba1 79.90(9) . 5_666 ?
Ba3 Cl8 Ba1 75.74(8) 1_655 5_666 ?
Ba3 Cl8 Ba1 174.52(12) 5_667 5_666 ?
Ba4 Cl8 Ba1 72.19(6) 8 5_666 ?
Ba4 Cl8 Ba1 72.19(6) 3 5_666 ?
Mo5 N9 Ba4 96.1(3) . . ?
Mo5 N9 Ba1 176.9(4) . . ?
Ba4 N9 Ba1 84.1(2) . . ?
Mo5 N9 Ba4 95.2(3) . 7_556 ?
Ba4 N9 Ba4 105.7(2) . 7_556 ?
Ba1 N9 Ba4 87.8(2) . 7_556 ?
Mo5 N9 Ba2 90.4(3) . . ?
Ba4 N9 Ba2 85.4(2) . . ?
Ba1 N9 Ba2 86.5(2) . . ?
Ba4 N9 Ba2 166.9(3) 7_556 . ?
Mo5 N9 Ba2 86.9(3) . 5_666 ?
Ba4 N9 Ba2 159.2(3) . 5_666 ?
Ba1 N9 Ba2 91.9(2) . 5_666 ?
Ba4 N9 Ba2 94.4(3) 7_556 5_666 ?
Ba2 N9 Ba2 73.95(18) . 5_666 ?
Mo5 N10 Ba3 168.9(5) . 7_556 ?
Mo5 N10 Ba1 91.0(4) . 3_545 ?
Ba3 N10 Ba1 89.2(3) 7_556 3_545 ?
Mo5 N10 Ba4 89.3(3) . 2_656 ?
Ba3 N10 Ba4 101.7(3) 7_556 2_656 ?
Ba1 N10 Ba4 81.7(2) 3_545 2_656 ?
Mo5 N10 Ba4 88.6(3) . 7_556 ?
Ba3 N10 Ba4 85.8(2) 7_556 7_556 ?
Ba1 N10 Ba4 150.3(4) 3_545 7_556 ?
Ba4 N10 Ba4 128.0(3) 2_656 7_556 ?
Mo5 N10 Ba1 86.9(4) . 7_556 ?
Ba3 N10 Ba1 82.5(2) 7_556 7_556 ?
Ba1 N10 Ba1 74.0(2) 3_545 7_556 ?
Ba4 N10 Ba1 155.4(3) 2_656 7_556 ?
Ba4 N10 Ba1 76.3(2) 7_556 7_556 ?
Ba3 O11 Ba2 178.2(9) . . ?
Ba3 O11 Ba1 90.7(5) . . ?
Ba2 O11 Ba1 91.0(6) . . ?
Ba3 O11 Ba4 91.9(3) . . ?
Ba2 O11 Ba4 88.3(3) . . ?
Ba1 O11 Ba4 83.3(4) . . ?
Ba3 O11 Ba4 91.9(3) . 6_565 ?
Ba2 O11 Ba4 88.3(3) . 6_565 ?
Ba1 O11 Ba4 83.3(4) . 6_565 ?
Ba4 O11 Ba4 166.2(8) . 6_565 ?
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 O11 2.78(2) . ?
Ba1 N9 2.802(7) 6_565 ?
Ba1 N9 2.802(7) . ?
Ba1 N10 2.920(9) 8_455 ?
Ba1 N10 2.920(9) 3_455 ?
Ba1 N10 3.056(10) 7_556 ?
Ba1 N10 3.056(10) 4_556 ?
Ba1 Cl8 3.345(4) 5_666 ?
Ba1 Mo5 3.4856(10) 7_556 ?
Ba1 Mo5 3.4856(10) 3_455 ?
Ba1 Ba1 3.5998(15) 5_566 ?
Ba1 Ba4 3.7497(9) 6_565 ?
Ba2 O11 2.654(15) . ?
Ba2 N9 2.861(8) . ?
Ba2 N9 2.861(8) 6_565 ?
Ba2 N9 2.975(8) 2_656 ?
Ba2 N9 2.975(8) 5_666 ?
Ba2 Cl8 3.116(4) . ?
Ba2 Mo5 3.4202(11) . ?
Ba2 Mo5 3.4202(11) 5_666 ?
Ba2 Ba2 3.511(2) 5_666 ?
Ba2 Cl6 3.5288(10) . ?
Ba2 Cl7 3.555(8) 5_667 ?
Ba2 Cl7 3.555(8) 2_657 ?
Ba3 O11 2.598(15) . ?
Ba3 N10 2.745(9) 7_556 ?
Ba3 N10 2.745(9) 4_556 ?
Ba3 Cl8 3.131(4) 1_455 ?
Ba3 Cl8 3.196(4) 5_667 ?
Ba3 Cl7 3.259(6) 6_565 ?
Ba3 Cl7 3.259(6) . ?
Ba3 Cl6 3.4788(10) . ?
Ba3 Cl7 3.638(7) 7_557 ?
Ba3 Cl7 3.638(7) 4_557 ?
Ba3 Ba4 3.9254(9) 6_565 ?
Ba4 N9 2.798(8) . ?
Ba4 N9 2.802(8) 7_556 ?
Ba4 O11 2.855(3) . ?
Ba4 N10 3.015(9) 2_656 ?
Ba4 N10 3.016(9) 7_556 ?
Ba4 Cl8 3.2470(14) 3_445 ?
Ba4 Cl7 3.266(7) . ?
Ba4 Cl7 3.484(7) 2_657 ?
Ba4 Cl7 3.497(7) 7_557 ?
Ba4 Mo5 3.4983(7) 7_556 ?
Ba4 Mo5 3.5193(7) . ?
Mo5 N10 1.851(10) . ?
Mo5 N10 1.851(10) 2_656 ?
Mo5 N9 1.857(7) 2_656 ?
Mo5 N9 1.857(7) . ?
Mo5 Ba2 3.4202(11) 5_666 ?
Mo5 Ba1 3.4856(10) 7_556 ?
Mo5 Ba1 3.4856(10) 3_545 ?
Mo5 Ba4 3.4983(7) 7_556 ?
Mo5 Ba4 3.4983(7) 8 ?
Mo5 Ba4 3.5193(7) 2_656 ?
Cl6 Ba3 3.4788(10) 5_667 ?
Cl6 Ba2 3.5288(10) 5_667 ?
Cl7 Cl7 2.093(17) 7_557 ?
Cl7 Ba4 3.484(7) 2_657 ?
Cl7 Ba4 3.497(6) 7_557 ?
Cl7 Ba2 3.555(8) 5_667 ?
Cl7 Ba3 3.638(7) 7_557 ?
Cl8 Ba3 3.131(3) 1_655 ?
Cl8 Ba3 3.196(4) 5_667 ?
Cl8 Ba4 3.2470(14) 8 ?
Cl8 Ba4 3.2470(14) 3 ?
Cl8 Ba1 3.345(4) 5_666 ?
N9 Ba4 2.802(8) 7_556 ?
N9 Ba2 2.975(8) 5_666 ?
N10 Ba3 2.745(9) 7_556 ?
N10 Ba1 2.920(9) 3_545 ?
N10 Ba4 3.015(9) 2_656 ?
N10 Ba4 3.016(9) 7_556 ?
N10 Ba1 3.056(10) 7_556 ?
O11 Ba4 2.855(3) 6_565 ?
