# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_112121222
_database_code_depnum_ccdc_archive 'CCDC 1889243'
loop_
_audit_author_name
_audit_author_address
KBaBOF
;Xinjiang Technical Institute of Physics Chemistry CAS
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_sum            'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_weight         835.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6187(3)
_cell_length_b                   11.2123(6)
_cell_length_c                   11.3236(6)
_cell_angle_alpha                108.909(4)
_cell_angle_beta                 94.499(4)
_cell_angle_gamma                90.543(4)
_cell_volume                     791.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8294.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             749
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             3626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.030
_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)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(K1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
2. Others
 Fixed Sof: K1(0.08524) F3(0.08524)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.33723(4) 0.87585(3) 0.58904(3) 0.01116(8) Uani 1 1 d . . . . .
Ba2 Ba 1.25832(4) 0.16535(3) 0.97546(3) 0.01146(8) Uani 1 1 d . . . . .
Ba3 Ba 0.87978(5) 0.44424(3) 0.81546(3) 0.01307(8) Uani 1 1 d . . . . .
B1 B 1.3451(8) 0.6065(6) 0.7730(5) 0.0095(12) Uani 1 1 d . . . . .
B2 B 1.0080(8) 0.6961(6) 0.7523(5) 0.0117(12) Uani 1 1 d . . . . .
B3 B 0.6405(8) 0.6710(5) 0.6709(5) 0.0085(12) Uani 1 1 d . . . . .
B4 B 0.8743(8) 0.7679(6) 0.5760(5) 0.0103(12) Uani 1 1 d . . . . .
B5 B 0.7943(8) 0.8188(5) 0.3804(5) 0.0079(12) Uani 1 1 d . . . . .
B6 B 0.6083(9) 0.6272(6) 0.2435(5) 0.0124(13) Uani 1 1 d . . . . .
B7 B 0.4454(8) 0.8343(6) 0.2916(5) 0.0085(12) Uani 1 1 d . . . . .
B8 B 0.2549(9) 0.8087(6) -0.0719(5) 0.0096(12) Uani 1 1 d . . . . .
B9 B 0.3126(8) 0.9629(6) 0.1529(5) 0.0085(12) Uani 1 1 d . . . . .
B10 B 0.0836(9) 0.8948(6) 0.2814(5) 0.0105(12) Uani 1 1 d . . . . .
O1 O 1.1303(4) 0.5898(3) 0.7426(3) 0.0079(7) Uani 1 1 d . . . . .
O2 O 0.7923(5) 0.6570(3) 0.7535(3) 0.0108(8) Uani 1 1 d . . . . .
O3 O 1.0298(5) 0.7508(3) 0.6517(3) 0.0135(8) Uani 1 1 d . . . . .
O4 O 0.4418(5) 0.6429(3) 0.6746(3) 0.0129(8) Uani 1 1 d . . . . .
O5 O 0.9154(5) 0.8354(3) 0.4993(3) 0.0109(8) Uani 1 1 d . . . . .
O6 O 0.7876(5) 0.6827(3) 0.3061(3) 0.0110(8) Uani 1 1 d . . . . .
O7 O 0.6798(5) 0.7217(3) 0.5778(3) 0.0112(8) Uani 1 1 d . . . . .
O8 O 0.5599(5) 0.5031(3) 0.2060(3) 0.0122(8) Uani 1 1 d . . . . .
O9 O 0.5899(4) 0.8661(3) 0.4011(3) 0.0078(7) Uani 1 1 d . . . . .
O10 O 0.4606(5) 0.7016(3) 0.2147(3) 0.0164(8) Uani 1 1 d . . . . .
O11 O 0.2380(5) 0.8457(3) 0.3362(3) 0.0121(8) Uani 1 1 d . . . . .
O12 O 0.4750(5) 0.9171(3) 0.2176(3) 0.0093(7) Uani 1 1 d . . . . .
O13 O 0.1134(5) 0.9404(3) 0.1859(3) 0.0120(8) Uani 1 1 d . . . . .
O14 O -0.1112(5) 0.8934(3) 0.3108(3) 0.0103(7) Uani 1 1 d . . . . .
O15 O 0.3226(5) 0.9213(3) 0.0183(3) 0.0111(8) Uani 1 1 d . . . . .
O16 O 0.3911(5) 0.7159(3) -0.1072(3) 0.0097(7) Uani 1 1 d . . . . .
O17 O 0.0634(5) 0.8000(3) -0.1267(3) 0.0129(8) Uani 1 1 d . . . . .
F1 F 0.3571(4) 1.0986(3) 0.1902(2) 0.0163(7) Uani 1 1 d . . . . .
F2 F 1.0988(5) 0.3721(3) 0.9738(3) 0.0223(7) Uani 1 1 d . . . . .
K1 K 1.000000 0.500000 0.500000 0.025(2) Uani 0.1705 2 d S TU P . .
F3 F 1.234(7) 0.623(5) 0.429(4) 0.050(13) Uani 0.0852 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 B4 3.259(6) . ?
Ba1 O3 2.725(3) . ?
Ba1 O4 3.132(3) 1_655 ?
Ba1 O5 2.875(3) . ?
Ba1 O7 2.850(3) 1_655 ?
Ba1 O9 2.784(3) 1_655 ?
Ba1 O9 2.893(3) 2_776 ?
Ba1 O11 2.796(3) 1_655 ?
Ba1 O12 2.820(3) 2_776 ?
Ba1 O14 2.942(3) 2_676 ?
Ba1 F1 3.026(3) 2_776 ?
Ba1 F3 2.87(5) . ?
Ba2 B8 3.299(6) 2_766 ?
Ba2 B9 3.408(5) 2_766 ?
Ba2 O2 3.116(3) 2_767 ?
Ba2 O12 2.842(3) 2_766 ?
Ba2 O13 2.938(3) 2_666 ?
Ba2 O14 3.162(3) 2_666 ?
Ba2 O15 2.951(3) 2_766 ?
Ba2 O15 2.959(3) 1_646 ?
Ba2 O16 2.738(3) 2_766 ?
Ba2 O17 2.788(3) 2_666 ?
Ba2 F1 2.800(3) 1_646 ?
Ba2 F2 2.561(3) . ?
Ba3 B2 3.250(6) . ?
Ba3 B6 3.285(6) 2_666 ?
Ba3 O1 2.670(3) . ?
Ba3 O2 2.751(3) . ?
Ba3 O6 2.834(3) 2_766 ?
Ba3 O8 2.982(3) 2_666 ?
Ba3 O10 2.705(3) 2_666 ?
Ba3 O11 3.202(4) 2_666 ?
Ba3 F2 2.554(3) . ?
Ba3 F2 2.591(3) 2_767 ?
Ba3 K1 3.9583(3) . ?
Ba3 F3 2.67(4) 2_766 ?
B1 O1 1.432(6) . ?
B1 O4 1.489(6) 1_655 ?
B1 O8 1.464(7) 2_766 ?
B1 O16 1.512(6) 1_656 ?
B1 K1 3.556(6) . ?
B2 O1 1.426(7) . ?
B2 O2 1.492(6) . ?
B2 O3 1.473(6) . ?
B2 O17 1.499(7) 1_656 ?
B2 K1 2.983(6) . ?
B3 O2 1.363(6) . ?
B3 O4 1.356(6) . ?
B3 O7 1.391(6) . ?
B3 K1 3.389(5) . ?
B4 O3 1.343(6) . ?
B4 O5 1.364(6) . ?
B4 O7 1.387(6) . ?
B4 K1 2.990(6) . ?
B5 O5 1.467(6) . ?
B5 O6 1.484(6) . ?
B5 O9 1.466(6) . ?
B5 O14 1.485(6) 1_655 ?
B6 O6 1.366(7) . ?
B6 O8 1.345(7) . ?
B6 O10 1.378(7) . ?
B7 O9 1.449(6) . ?
B7 O10 1.469(7) . ?
B7 O11 1.492(6) . ?
B7 O12 1.459(6) . ?
B8 O15 1.386(6) . ?
B8 O16 1.364(7) . ?
B8 O17 1.356(6) . ?
B9 O12 1.444(6) . ?
B9 O13 1.440(6) . ?
B9 O15 1.449(6) . ?
B9 F1 1.461(6) . ?
B10 O11 1.366(7) . ?
B10 O13 1.362(6) . ?
B10 O14 1.358(6) . ?
O1 K1 2.669(3) . ?
O2 K1 3.259(3) . ?
O3 K1 2.776(4) . ?
O7 K1 3.228(3) . ?
K1 F3 2.41(5) 2_766 ?
K1 F3 2.41(5) . ?

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
O3 Ba1 B4 23.86(12) . . ?
O3 Ba1 O4 61.62(9) . 1_655 ?
O3 Ba1 O5 48.57(9) . . ?
O3 Ba1 O7 105.63(10) . 1_655 ?
O3 Ba1 O9 134.42(10) . 2_776 ?
O3 Ba1 O9 143.72(10) . 1_655 ?
O3 Ba1 O11 104.30(10) . 1_655 ?
O3 Ba1 O12 116.48(9) . 2_776 ?
O3 Ba1 O14 86.88(10) . 2_676 ?
O3 Ba1 F1 99.46(9) . 2_776 ?
O3 Ba1 F3 62.6(9) . . ?
O4 Ba1 B4 82.54(12) 1_655 . ?
O5 Ba1 B4 24.70(11) . . ?
O5 Ba1 O4 104.47(9) . 1_655 ?
O5 Ba1 O9 101.51(9) . 2_776 ?
O5 Ba1 O14 68.78(9) . 2_676 ?
O5 Ba1 F1 145.08(8) . 2_776 ?
O7 Ba1 B4 122.57(13) 1_655 . ?
O7 Ba1 O4 45.14(8) 1_655 1_655 ?
O7 Ba1 O5 135.96(10) 1_655 . ?
O7 Ba1 O9 117.51(9) 1_655 2_776 ?
O7 Ba1 O14 154.43(9) 1_655 2_676 ?
O7 Ba1 F1 56.27(8) 1_655 2_776 ?
O7 Ba1 F3 69.8(9) 1_655 . ?
O9 Ba1 B4 119.84(12) 2_776 . ?
O9 Ba1 B4 131.37(12) 1_655 . ?
O9 Ba1 O4 151.70(9) 2_776 1_655 ?
O9 Ba1 O4 105.68(9) 1_655 1_655 ?
O9 Ba1 O5 113.05(9) 1_655 . ?
O9 Ba1 O7 63.98(9) 1_655 1_655 ?
O9 Ba1 O9 73.60(10) 1_655 2_776 ?
O9 Ba1 O11 50.33(9) 1_655 1_655 ?
O9 Ba1 O12 99.32(9) 1_655 2_776 ?
O9 Ba1 O14 117.75(9) 1_655 2_676 ?
O9 Ba1 O14 47.66(8) 2_776 2_676 ?
O9 Ba1 F1 101.46(8) 1_655 2_776 ?
O9 Ba1 F1 92.88(8) 2_776 2_776 ?
O9 Ba1 F3 81.6(9) 1_655 . ?
O11 Ba1 B4 83.76(11) 1_655 . ?
O11 Ba1 O4 120.71(9) 1_655 1_655 ?
O11 Ba1 O5 62.81(9) 1_655 . ?
O11 Ba1 O7 102.01(9) 1_655 1_655 ?
O11 Ba1 O9 81.35(9) 1_655 2_776 ?
O11 Ba1 O12 129.97(10) 1_655 2_776 ?
O11 Ba1 O14 96.14(9) 1_655 2_676 ?
O11 Ba1 F1 151.74(8) 1_655 2_776 ?
O11 Ba1 F3 64.2(9) 1_655 . ?
O12 Ba1 B4 125.59(12) 2_776 . ?
O12 Ba1 O4 104.13(9) 2_776 1_655 ?
O12 Ba1 O5 128.22(9) 2_776 . ?
O12 Ba1 O7 93.98(9) 2_776 1_655 ?
O12 Ba1 O9 49.63(9) 2_776 2_776 ?
O12 Ba1 O14 60.46(9) 2_776 2_676 ?
O12 Ba1 F1 45.98(9) 2_776 2_776 ?
O12 Ba1 F3 161.7(9) 2_776 . ?
O14 Ba1 B4 76.93(12) 2_676 . ?
O14 Ba1 O4 135.29(8) 2_676 1_655 ?
O14 Ba1 F1 100.25(8) 2_676 2_776 ?
F1 Ba1 B4 122.27(11) 2_776 . ?
F1 Ba1 O4 59.16(8) 2_776 1_655 ?
F3 Ba1 B4 61.8(9) . . ?
F3 Ba1 O4 58.5(9) . 1_655 ?
F3 Ba1 O5 66.4(9) . . ?
F3 Ba1 O9 145.4(9) . 2_776 ?
F3 Ba1 O14 135.1(9) . 2_676 ?
F3 Ba1 F1 115.8(9) . 2_776 ?
B8 Ba2 B9 45.00(13) 2_766 2_766 ?
O2 Ba2 B8 84.13(11) 2_767 2_766 ?
O2 Ba2 B9 129.03(11) 2_767 2_766 ?
O2 Ba2 O14 144.49(9) 2_767 2_666 ?
O12 Ba2 B8 64.82(11) 2_766 2_766 ?
O12 Ba2 B9 24.65(11) 2_766 2_766 ?
O12 Ba2 O2 145.87(9) 2_766 2_767 ?
O12 Ba2 O13 95.56(9) 2_766 2_666 ?
O12 Ba2 O14 57.54(9) 2_766 2_666 ?
O12 Ba2 O15 86.72(9) 2_766 1_646 ?
O12 Ba2 O15 49.20(9) 2_766 2_766 ?
O13 Ba2 B8 157.58(12) 2_666 2_766 ?
O13 Ba2 B9 112.99(11) 2_666 2_766 ?
O13 Ba2 O2 117.31(9) 2_666 2_767 ?
O13 Ba2 O14 44.08(8) 2_666 2_666 ?
O13 Ba2 O15 90.20(9) 2_666 1_646 ?
O13 Ba2 O15 133.16(9) 2_666 2_766 ?
O14 Ba2 B8 121.20(11) 2_666 2_766 ?
O14 Ba2 B9 80.99(11) 2_666 2_766 ?
O15 Ba2 B8 78.48(12) 1_646 2_766 ?
O15 Ba2 B8 24.82(12) 2_766 2_766 ?
O15 Ba2 B9 70.33(11) 1_646 2_766 ?
O15 Ba2 B9 25.04(11) 2_766 2_766 ?
O15 Ba2 O2 101.27(9) 1_646 2_767 ?
O15 Ba2 O2 105.44(9) 2_766 2_767 ?
O15 Ba2 O14 107.63(9) 1_646 2_666 ?
O15 Ba2 O14 106.02(8) 2_766 2_666 ?
O15 Ba2 O15 62.33(10) 2_766 1_646 ?
O16 Ba2 B8 23.87(12) 2_766 2_766 ?
O16 Ba2 B9 66.26(12) 2_766 2_766 ?
O16 Ba2 O2 64.98(8) 2_766 2_767 ?
O16 Ba2 O12 81.26(9) 2_766 2_766 ?
O16 Ba2 O13 172.48(9) 2_766 2_666 ?
O16 Ba2 O14 129.66(9) 2_766 2_666 ?
O16 Ba2 O15 48.66(9) 2_766 2_766 ?
O16 Ba2 O15 96.40(10) 2_766 1_646 ?
O16 Ba2 O17 111.83(9) 2_766 2_666 ?
O16 Ba2 F1 67.37(9) 2_766 1_646 ?
O17 Ba2 B8 126.20(11) 2_666 2_766 ?
O17 Ba2 B9 157.46(12) 2_666 2_766 ?
O17 Ba2 O2 47.68(9) 2_666 2_767 ?
O17 Ba2 O12 166.37(10) 2_666 2_766 ?
O17 Ba2 O13 71.90(9) 2_666 2_666 ?
O17 Ba2 O14 112.55(9) 2_666 2_666 ?
O17 Ba2 O15 137.06(9) 2_666 2_766 ?
O17 Ba2 O15 88.00(9) 2_666 1_646 ?
O17 Ba2 F1 68.25(9) 2_666 1_646 ?
F1 Ba2 B8 64.83(11) 1_646 2_766 ?
F1 Ba2 B9 91.56(11) 1_646 2_766 ?
F1 Ba2 O2 56.46(8) 1_646 2_767 ?
F1 Ba2 O12 115.93(9) 1_646 2_766 ?
F1 Ba2 O13 120.07(9) 1_646 2_666 ?
F1 Ba2 O14 153.80(9) 1_646 2_666 ?
F1 Ba2 O15 46.58(8) 1_646 1_646 ?
F1 Ba2 O15 68.81(8) 1_646 2_766 ?
F2 Ba2 B8 114.75(13) . 2_766 ?
F2 Ba2 B9 128.32(12) . 2_766 ?
F2 Ba2 O2 68.70(9) . 2_767 ?
F2 Ba2 O12 110.54(9) . 2_766 ?
F2 Ba2 O13 81.31(10) . 2_666 ?
F2 Ba2 O14 77.60(9) . 2_666 ?
F2 Ba2 O15 134.53(10) . 2_766 ?
F2 Ba2 O15 161.32(9) . 1_646 ?
F2 Ba2 O16 93.38(10) . 2_766 ?
F2 Ba2 O17 73.58(10) . 2_666 ?
F2 Ba2 F1 125.08(9) . 1_646 ?
B2 Ba3 B6 112.85(14) . 2_666 ?
B2 Ba3 K1 47.65(10) . . ?
B6 Ba3 K1 100.27(10) 2_666 . ?
O1 Ba3 B2 25.55(12) . . ?
O1 Ba3 B6 133.48(12) . 2_666 ?
O1 Ba3 O2 51.76(9) . . ?
O1 Ba3 O6 65.64(10) . 2_766 ?
O1 Ba3 O8 116.03(9) . 2_666 ?
O1 Ba3 O10 152.78(10) . 2_666 ?
O1 Ba3 O11 125.04(9) . 2_666 ?
O1 Ba3 K1 42.15(7) . . ?
O1 Ba3 F3 78.6(10) . 2_766 ?
O2 Ba3 B2 27.20(12) . . ?
O2 Ba3 B6 86.05(12) . 2_666 ?
O2 Ba3 O6 112.33(9) . 2_766 ?
O2 Ba3 O8 64.85(9) . 2_666 ?
O2 Ba3 O11 129.76(9) . 2_666 ?
O2 Ba3 K1 54.59(7) . . ?
O6 Ba3 B2 90.41(12) 2_766 . ?
O6 Ba3 B6 129.95(12) 2_766 2_666 ?
O6 Ba3 O8 146.96(9) 2_766 2_666 ?
O6 Ba3 O11 68.67(9) 2_766 2_666 ?
O6 Ba3 K1 62.89(7) 2_766 . ?
O8 Ba3 B2 92.02(12) 2_666 . ?
O8 Ba3 B6 24.17(12) 2_666 2_666 ?
O8 Ba3 O11 87.92(9) 2_666 2_666 ?
O8 Ba3 K1 95.50(6) 2_666 . ?
O10 Ba3 B2 136.57(13) 2_666 . ?
O10 Ba3 B6 24.21(12) 2_666 2_666 ?
O10 Ba3 O2 110.16(10) 2_666 . ?
O10 Ba3 O6 114.92(10) 2_666 2_766 ?
O10 Ba3 O8 47.43(10) 2_666 2_666 ?
O10 Ba3 O11 46.28(9) 2_666 2_666 ?
O10 Ba3 K1 111.97(7) 2_666 . ?
O11 Ba3 B2 137.55(11) 2_666 . ?
O11 Ba3 B6 64.42(12) 2_666 2_666 ?
O11 Ba3 K1 90.08(5) 2_666 . ?
F2 Ba3 B2 120.66(13) . . ?
F2 Ba3 B2 73.81(12) 2_767 . ?
F2 Ba3 B6 121.83(12) . 2_666 ?
F2 Ba3 B6 103.31(12) 2_767 2_666 ?
F2 Ba3 O1 104.50(10) . . ?
F2 Ba3 O1 85.19(10) 2_767 . ?
F2 Ba3 O2 74.52(9) 2_767 . ?
F2 Ba3 O2 141.17(10) . . ?
F2 Ba3 O6 72.11(9) . 2_766 ?
F2 Ba3 O6 126.07(10) 2_767 2_766 ?
F2 Ba3 O8 132.38(9) . 2_666 ?
F2 Ba3 O8 86.05(9) 2_767 2_666 ?
F2 Ba3 O10 111.22(10) 2_767 2_666 ?
F2 Ba3 O10 101.13(10) . 2_666 ?
F2 Ba3 O11 148.31(9) 2_767 2_666 ?
F2 Ba3 O11 88.57(9) . 2_666 ?
F2 Ba3 F2 73.05(11) . 2_767 ?
F2 Ba3 K1 131.99(7) . . ?
F2 Ba3 K1 121.45(7) 2_767 . ?
F2 Ba3 F3 141.2(10) . 2_766 ?
F2 Ba3 F3 144.8(10) 2_767 2_766 ?
F3 Ba3 B2 78.4(10) 2_766 . ?
F3 Ba3 B6 68.4(10) 2_766 2_666 ?
F3 Ba3 O2 70.9(10) 2_766 . ?
F3 Ba3 O6 74.5(10) 2_766 2_766 ?
F3 Ba3 O8 73.8(10) 2_766 2_666 ?
F3 Ba3 O10 75.7(10) 2_766 2_666 ?
F3 Ba3 O11 60.9(10) 2_766 2_666 ?
F3 Ba3 K1 36.5(10) 2_766 . ?
O1 B1 O4 109.9(4) . 1_655 ?
O1 B1 O8 113.6(4) . 2_766 ?
O1 B1 O16 109.8(4) . 1_656 ?
O1 B1 K1 42.0(2) . . ?
O4 B1 O16 105.5(4) 1_655 1_656 ?
O4 B1 K1 74.2(2) 1_655 . ?
O8 B1 O4 111.2(4) 2_766 1_655 ?
O8 B1 O16 106.3(4) 2_766 1_656 ?
O8 B1 K1 108.7(3) 2_766 . ?
O16 B1 K1 142.3(3) 1_656 . ?
O1 B2 Ba3 53.8(2) . . ?
O1 B2 O2 108.4(4) . . ?
O1 B2 O3 113.5(4) . . ?
O1 B2 O17 110.8(4) . 1_656 ?
O1 B2 K1 63.4(2) . . ?
O2 B2 Ba3 57.4(2) . . ?
O2 B2 O17 107.0(4) . 1_656 ?
O2 B2 K1 86.7(3) . . ?
O3 B2 Ba3 145.1(4) . . ?
O3 B2 O2 110.6(4) . . ?
O3 B2 O17 106.3(4) . 1_656 ?
O3 B2 K1 67.5(3) . . ?
O17 B2 Ba3 108.5(3) 1_656 . ?
O17 B2 K1 166.2(3) 1_656 . ?
K1 B2 Ba3 78.71(14) . . ?
Ba1 B3 K1 126.19(16) 1_455 . ?
O2 B3 Ba1 145.7(4) . 1_455 ?
O2 B3 O7 121.1(4) . . ?
O2 B3 K1 72.8(3) . . ?
O4 B3 Ba1 68.3(3) . 1_455 ?
O4 B3 O2 124.3(4) . . ?
O4 B3 O7 114.5(4) . . ?
O4 B3 K1 130.8(3) . . ?
O7 B3 Ba1 56.6(2) . 1_455 ?
O7 B3 K1 71.4(3) . . ?
O3 B4 Ba1 55.2(2) . . ?
O3 B4 O5 116.9(4) . . ?
O3 B4 O7 121.6(4) . . ?
O3 B4 K1 67.7(3) . . ?
O5 B4 Ba1 61.7(2) . . ?
O5 B4 O7 121.5(5) . . ?
O5 B4 K1 117.1(3) . . ?
O7 B4 Ba1 176.5(3) . . ?
O7 B4 K1 86.9(3) . . ?
K1 B4 Ba1 92.68(15) . . ?
O5 B5 Ba1 102.1(3) . 2_776 ?
O5 B5 O6 107.8(4) . . ?
O5 B5 O14 110.0(4) . 1_655 ?
O6 B5 Ba1 150.1(3) . 2_776 ?
O6 B5 O14 110.0(4) . 1_655 ?
O9 B5 Ba1 55.7(2) . 2_776 ?
O9 B5 O5 111.5(4) . . ?
O9 B5 O6 111.4(4) . . ?
O9 B5 O14 106.1(4) . 1_655 ?
O14 B5 Ba1 57.7(2) 1_655 2_776 ?
O6 B6 Ba3 160.0(4) . 2_666 ?
O6 B6 O10 119.2(5) . . ?
O8 B6 Ba3 65.2(3) . 2_666 ?
O8 B6 O6 125.5(5) . . ?
O8 B6 O10 115.3(5) . . ?
O10 B6 Ba3 53.6(2) . 2_666 ?
Ba1 B7 Ba1 84.96(13) 2_776 1_455 ?
O9 B7 Ba1 59.3(2) . 2_776 ?
O9 B7 Ba1 53.8(2) . 1_455 ?
O9 B7 O10 110.6(4) . . ?
O9 B7 O11 107.6(4) . . ?
O9 B7 O12 111.1(4) . . ?
O10 B7 Ba1 114.1(3) . 1_455 ?
O10 B7 Ba1 148.4(3) . 2_776 ?
O10 B7 O11 106.1(4) . . ?
O11 B7 Ba1 54.6(2) . 1_455 ?
O11 B7 Ba1 105.5(3) . 2_776 ?
O12 B7 Ba1 56.5(2) . 2_776 ?
O12 B7 Ba1 135.3(3) . 1_455 ?
O12 B7 O10 110.5(4) . . ?
O12 B7 O11 110.9(4) . . ?
O15 B8 Ba2 63.4(3) . 2_766 ?
O16 B8 Ba2 54.3(2) . 2_766 ?
O16 B8 O15 117.6(5) . . ?
O17 B8 Ba2 171.8(3) . 2_766 ?
O17 B8 O15 118.6(5) . . ?
O17 B8 O16 123.6(5) . . ?
Ba2 B9 Ba2 94.29(13) 2_766 1_464 ?
O12 B9 Ba2 137.8(3) . 1_464 ?
O12 B9 Ba2 55.2(2) . 2_766 ?
O12 B9 O15 113.0(4) . . ?
O12 B9 F1 104.1(4) . . ?
O13 B9 Ba2 106.9(3) . 1_464 ?
O13 B9 Ba2 146.9(4) . 2_766 ?
O13 B9 O12 114.1(4) . . ?
O13 B9 O15 111.7(4) . . ?
O13 B9 F1 109.7(4) . . ?
O15 B9 Ba2 59.5(2) . 2_766 ?
O15 B9 Ba2 56.9(2) . 1_464 ?
O15 B9 F1 103.3(4) . . ?
F1 B9 Ba2 103.4(3) . 2_766 ?
F1 B9 Ba2 50.6(2) . 1_464 ?
O11 B10 Ba2 144.2(4) . 2_666 ?
O13 B10 Ba2 58.1(3) . 2_666 ?
O13 B10 O11 121.5(4) . . ?
O14 B10 Ba2 67.6(3) . 2_666 ?
O14 B10 O11 123.0(4) . . ?
O14 B10 O13 115.4(5) . . ?
B1 O1 Ba3 126.4(3) . . ?
B1 O1 K1 117.0(3) . . ?
B2 O1 Ba3 100.6(3) . . ?
B2 O1 B1 120.4(4) . . ?
B2 O1 K1 88.0(3) . . ?
K1 O1 Ba3 95.70(10) . . ?
Ba2 O2 K1 161.16(11) 2_767 . ?
Ba3 O2 Ba2 96.78(9) . 2_767 ?
Ba3 O2 K1 81.94(9) . . ?
B2 O2 Ba2 95.5(3) . 2_767 ?
B2 O2 Ba3 95.4(3) . . ?
B2 O2 K1 66.1(2) . . ?
B3 O2 Ba2 111.2(3) . 2_767 ?
B3 O2 Ba3 127.8(3) . . ?
B3 O2 B2 123.2(4) . . ?
B3 O2 K1 83.6(3) . . ?
Ba1 O3 K1 110.67(11) . . ?
B2 O3 Ba1 134.1(3) . . ?
B2 O3 K1 83.2(3) . . ?
B4 O3 Ba1 100.9(3) . . ?
B4 O3 B2 124.2(4) . . ?
B4 O3 K1 85.7(3) . . ?
B1 O4 Ba1 126.1(3) 1_455 1_455 ?
B3 O4 Ba1 87.9(3) . 1_455 ?
B3 O4 B1 128.1(4) . 1_455 ?
B4 O5 Ba1 93.6(3) . . ?
B4 O5 B5 122.3(4) . . ?
B5 O5 Ba1 136.6(3) . . ?
B5 O6 Ba3 123.8(3) . 2_766 ?
B6 O6 Ba3 110.7(3) . 2_766 ?
B6 O6 B5 118.9(4) . . ?
Ba1 O7 K1 164.96(12) 1_455 . ?
B3 O7 Ba1 99.3(3) . 1_455 ?
B3 O7 K1 84.5(3) . . ?
B4 O7 Ba1 121.4(3) . 1_455 ?
B4 O7 B3 118.8(4) . . ?
B4 O7 K1 67.7(3) . . ?
B1 O8 Ba3 128.7(3) 2_766 2_666 ?
B6 O8 Ba3 90.6(3) . 2_666 ?
B6 O8 B1 134.4(4) . 2_766 ?
Ba1 O9 Ba1 106.40(10) 1_455 2_776 ?
B5 O9 Ba1 99.6(3) . 2_776 ?
B5 O9 Ba1 131.6(3) . 1_455 ?
B7 O9 Ba1 101.4(2) . 1_455 ?
B7 O9 Ba1 95.1(3) . 2_776 ?
B7 O9 B5 116.3(4) . . ?
B6 O10 Ba3 102.2(3) . 2_666 ?
B6 O10 B7 121.4(4) . . ?
B7 O10 Ba3 115.3(3) . 2_666 ?
Ba1 O11 Ba3 109.82(10) 1_455 2_666 ?
B7 O11 Ba1 99.6(3) . 1_455 ?
B7 O11 Ba3 92.3(3) . 2_666 ?
B10 O11 Ba1 129.8(3) . 1_455 ?
B10 O11 Ba3 96.3(3) . 2_666 ?
B10 O11 B7 122.0(4) . . ?
Ba1 O12 Ba2 108.61(10) 2_776 2_766 ?
B7 O12 Ba1 97.9(3) . 2_776 ?
B7 O12 Ba2 116.7(3) . 2_766 ?
B9 O12 Ba1 108.4(3) . 2_776 ?
B9 O12 Ba2 100.2(2) . 2_766 ?
B9 O12 B7 124.3(4) . . ?
B9 O13 Ba2 129.9(3) . 2_666 ?
B10 O13 Ba2 98.7(3) . 2_666 ?
B10 O13 B9 122.5(4) . . ?
Ba1 O14 Ba2 97.68(9) 2_676 2_666 ?
B5 O14 Ba1 97.0(3) 1_455 2_676 ?
B5 O14 Ba2 118.2(3) 1_455 2_666 ?
B10 O14 Ba1 123.0(3) . 2_676 ?
B10 O14 Ba2 89.0(3) . 2_666 ?
B10 O14 B5 128.8(4) . 1_455 ?
Ba2 O15 Ba2 117.67(10) 2_766 1_464 ?
B8 O15 Ba2 91.8(3) . 2_766 ?
B8 O15 Ba2 120.9(3) . 1_464 ?
B8 O15 B9 129.9(4) . . ?
B9 O15 Ba2 98.9(3) . 1_464 ?
B9 O15 Ba2 95.4(3) . 2_766 ?
B1 O16 Ba2 133.9(3) 1_454 2_766 ?
B8 O16 Ba2 101.8(3) . 2_766 ?
B8 O16 B1 119.7(4) . 1_454 ?
B2 O17 Ba2 109.6(3) 1_454 2_666 ?
B8 O17 Ba2 118.4(3) . 2_666 ?
B8 O17 B2 118.9(4) . 1_454 ?
Ba2 F1 Ba1 146.51(11) 1_464 2_776 ?
B9 F1 Ba1 98.6(3) . 2_776 ?
B9 F1 Ba2 105.6(2) . 1_464 ?
Ba2 F2 Ba3 117.01(11) . 2_767 ?
Ba3 F2 Ba2 135.68(12) . . ?
Ba3 F2 Ba3 106.95(11) . 2_767 ?
B2 K1 B2 180.0(2) 2_766 . ?
B2 K1 B4 130.76(16) . 2_766 ?
B2 K1 B4 49.24(16) 2_766 2_766 ?
B2 K1 B4 49.24(16) . . ?
B2 K1 B4 130.76(16) 2_766 . ?
B2 K1 O7 124.49(13) . 2_766 ?
B2 K1 O7 55.51(13) . . ?
B2 K1 O7 55.51(13) 2_766 2_766 ?
B2 K1 O7 124.49(13) 2_766 . ?
B4 K1 B4 180.0(2) 2_766 . ?
B4 K1 O7 25.41(12) 2_766 2_766 ?
B4 K1 O7 154.59(12) 2_766 . ?
B4 K1 O7 154.60(12) . 2_766 ?
B4 K1 O7 25.40(12) . . ?
O1 K1 B2 151.46(13) . 2_766 ?
O1 K1 B2 28.54(13) . . ?
O1 K1 B2 28.54(13) 2_766 2_766 ?
O1 K1 B2 151.46(13) 2_766 . ?
O1 K1 B4 76.81(13) . . ?
O1 K1 B4 76.81(13) 2_766 2_766 ?
O1 K1 B4 103.19(13) 2_766 . ?
O1 K1 B4 103.19(13) . 2_766 ?
O1 K1 O1 180.0 . 2_766 ?
O1 K1 O3 127.15(10) 2_766 . ?
O1 K1 O3 127.14(10) . 2_766 ?
O1 K1 O3 52.86(10) . . ?
O1 K1 O3 52.86(10) 2_766 2_766 ?
O1 K1 O7 83.39(9) 2_766 2_766 ?
O1 K1 O7 96.61(9) . 2_766 ?
O1 K1 O7 83.39(9) . . ?
O1 K1 O7 96.61(9) 2_766 . ?
O3 K1 B2 29.36(13) . . ?
O3 K1 B2 150.64(13) . 2_766 ?
O3 K1 B2 29.36(13) 2_766 2_766 ?
O3 K1 B2 150.64(13) 2_766 . ?
O3 K1 B4 153.40(12) 2_766 . ?
O3 K1 B4 26.60(12) 2_766 2_766 ?
O3 K1 B4 153.40(12) . 2_766 ?
O3 K1 B4 26.60(12) . . ?
O3 K1 O3 180.0 . 2_766 ?
O3 K1 O7 46.00(9) . . ?
O3 K1 O7 134.00(9) . 2_766 ?
O3 K1 O7 134.00(9) 2_766 . ?
O3 K1 O7 46.00(9) 2_766 2_766 ?
O7 K1 O7 180.0 2_766 . ?
F3 K1 B2 92.0(11) . . ?
F3 K1 B2 88.0(11) . 2_766 ?
F3 K1 B2 88.0(11) 2_766 . ?
F3 K1 B2 92.0(11) 2_766 2_766 ?
F3 K1 B4 70.8(11) . . ?
F3 K1 B4 109.2(11) . 2_766 ?
F3 K1 B4 70.8(11) 2_766 2_766 ?
F3 K1 B4 109.2(11) 2_766 . ?
F3 K1 O1 96.7(11) 2_766 2_766 ?
F3 K1 O1 83.3(11) 2_766 . ?
F3 K1 O1 83.3(11) . 2_766 ?
F3 K1 O1 96.7(11) . . ?
F3 K1 O3 67.8(11) . . ?
F3 K1 O3 112.2(11) 2_766 . ?
F3 K1 O3 67.8(11) 2_766 2_766 ?
F3 K1 O3 112.2(11) . 2_766 ?
F3 K1 O7 94.1(11) 2_766 2_766 ?
F3 K1 O7 94.1(11) . . ?
F3 K1 O7 85.9(11) 2_766 . ?
F3 K1 O7 85.9(11) . 2_766 ?
F3 K1 F3 180.0 2_766 . ?
Ba3 F3 Ba1 125.0(17) 2_766 . ?
K1 F3 Ba1 117.8(16) . . ?
K1 F3 Ba3 102.3(17) . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
