# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2130595'
loop_
_audit_author_name
_audit_author_address
BaNiF
;Fujian Institute of Research on   the Structure of Matter
China
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Ba4 Ni3 F15 H2 O'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 H2 F14 Ni3 O'
_chemical_formula_weight         1009.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ni Ni 0.3393 1.1124 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.9284(2)
_cell_length_b                   12.5175(2)
_cell_length_c                   7.65000(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1333.77(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14269
_cell_measurement_theta_min      1.6590
_cell_measurement_theta_max      33.0550

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.027
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    15.914
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   2.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'abstract diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15575
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         33.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2513
_reflns_number_gt                2472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+7.5490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2513
_refine_ls_number_parameters     117
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_restrained_S_all      1.370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.22338(2) 0.43695(2) 0.28740(3) 0.00965(6) Uani 1 1 d . . . . .
Ba2 Ba 0.38234(2) 0.750000 0.30359(4) 0.00907(7) Uani 1 2 d S T P . .
Ba3 Ba 0.48508(2) 0.250000 0.20980(4) 0.00980(7) Uani 1 2 d S T P . .
Ni1 Ni 0.35455(5) 0.250000 0.59384(8) 0.00772(12) Uani 1 2 d S T P . .
Ni2 Ni 0.500000 0.500000 0.000000 0.00760(12) Uani 1 2 d S . P . .
Ni3 Ni 0.500000 0.500000 0.500000 0.00646(11) Uani 1 2 d S . P . .
F1 F 0.46181(17) 0.35013(18) 0.5283(3) 0.0125(4) Uani 1 1 d . . . . .
F2 F 0.26284(17) 0.13349(19) 0.6461(3) 0.0149(4) Uani 1 1 d . . . . .
F3 F 0.3152(2) 0.250000 0.3440(4) 0.0129(6) Uani 1 2 d S T P . .
F4 F 0.62915(17) 0.5810(2) -0.0327(3) 0.0150(4) Uani 1 1 d . . . . .
F5 F 0.42738(17) 0.63322(19) 0.0284(3) 0.0134(4) Uani 1 1 d . . . . .
F6 F 0.52984(18) 0.4702(2) 0.2499(3) 0.0132(4) Uani 1 1 d . . . . .
F7 F 0.36213(16) 0.5460(2) 0.4486(3) 0.0129(4) Uani 1 1 d . . . . .
F8 F 0.6508(2) 0.250000 0.3481(5) 0.0138(6) Uani 1 2 d S T P . .
O1 O 0.3983(4) 0.250000 0.8444(5) 0.0182(8) Uani 1 2 d DS T P . .
H1 H 0.380(4) 0.1946(4) 0.901(5) 0.027(16) Uiso 1 1 d D . . . .


_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 F7 2.668(2) . ?
Ba1 F2 2.694(2) 8_665 ?
Ba1 F3 2.7019(17) . ?
Ba1 F6 2.743(2) 6_556 ?
Ba1 F8 2.7517(18) 6_556 ?
Ba1 F4 2.840(2) 5_665 ?
Ba1 F7 2.860(2) 2_564 ?
Ba1 F4 2.915(3) 6_556 ?
Ba1 F5 2.929(2) 2_565 ?
Ba1 F2 2.934(3) 7_565 ?
Ba1 Ni2 3.5984(2) 2_565 ?
Ba1 Ni1 3.7828(6) . ?
Ba2 F5 2.639(2) 7_575 ?
Ba2 F5 2.639(2) . ?
Ba2 F8 2.704(3) 5_666 ?
Ba2 F2 2.769(2) 8_665 ?
Ba2 F2 2.769(2) 2_564 ?
Ba2 F7 2.798(2) . ?
Ba2 F7 2.798(2) 7_575 ?
Ba2 F1 2.817(2) 3_656 ?
Ba2 F1 2.817(2) 5_666 ?
Ba2 O1 3.258(5) 5_666 ?
Ba2 Ni1 3.6690(7) 2_564 ?
Ba2 Ni1 3.7477(7) 5_666 ?
Ba3 F8 2.540(3) . ?
Ba3 F3 2.579(3) . ?
Ba3 F5 2.635(2) 3_645 ?
Ba3 F5 2.635(2) 5_665 ?
Ba3 F1 2.759(2) 7_565 ?
Ba3 F1 2.759(2) . ?
Ba3 F6 2.843(3) . ?
Ba3 F6 2.843(3) 7_565 ?
Ba3 F4 2.973(3) 3_645 ?
Ba3 F4 2.973(3) 5_665 ?
Ba3 O1 3.045(4) 1_554 ?
Ba3 Ni1 3.4550(7) . ?
Ni1 F2 1.980(2) . ?
Ni1 F2 1.980(2) 7_565 ?
Ni1 F3 1.988(3) . ?
Ni1 O1 2.012(4) . ?
Ni1 F1 2.014(2) 7_565 ?
Ni1 F1 2.014(2) . ?
Ni2 F5 1.962(2) . ?
Ni2 F5 1.962(2) 5_665 ?
Ni2 F6 1.991(2) 5_665 ?
Ni2 F6 1.991(2) . ?
Ni2 F4 2.080(2) 5_665 ?
Ni2 F4 2.080(2) . ?
Ni3 F1 1.962(2) . ?
Ni3 F1 1.962(2) 5_666 ?
Ni3 F6 1.993(2) . ?
Ni3 F6 1.993(2) 5_666 ?
Ni3 F7 2.043(2) 5_666 ?
Ni3 F7 2.043(2) . ?

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
F7 Ba1 F2 70.52(7) . 8_665 ?
F7 Ba1 F3 91.51(8) . . ?
F2 Ba1 F3 145.23(9) 8_665 . ?
F7 Ba1 F6 133.01(7) . 6_556 ?
F2 Ba1 F6 83.66(7) 8_665 6_556 ?
F3 Ba1 F6 127.85(8) . 6_556 ?
F7 Ba1 F8 151.08(8) . 6_556 ?
F2 Ba1 F8 130.66(9) 8_665 6_556 ?
F3 Ba1 F8 59.84(9) . 6_556 ?
F6 Ba1 F8 74.28(8) 6_556 6_556 ?
F7 Ba1 F4 80.44(7) . 5_665 ?
F2 Ba1 F4 75.26(7) 8_665 5_665 ?
F3 Ba1 F4 72.47(9) . 5_665 ?
F6 Ba1 F4 130.66(7) 6_556 5_665 ?
F8 Ba1 F4 86.54(9) 6_556 5_665 ?
F7 Ba1 F7 133.02(6) . 2_564 ?
F2 Ba1 F7 66.30(7) 8_665 2_564 ?
F3 Ba1 F7 114.00(8) . 2_564 ?
F6 Ba1 F7 59.01(6) 6_556 2_564 ?
F8 Ba1 F7 64.47(8) 6_556 2_564 ?
F4 Ba1 F7 71.66(7) 5_665 2_564 ?
F7 Ba1 F4 73.26(7) . 6_556 ?
F2 Ba1 F4 74.06(7) 8_665 6_556 ?
F3 Ba1 F4 130.24(9) . 6_556 ?
F6 Ba1 F4 61.99(7) 6_556 6_556 ?
F8 Ba1 F4 127.12(9) 6_556 6_556 ?
F4 Ba1 F4 144.72(2) 5_665 6_556 ?
F7 Ba1 F4 110.47(7) 2_564 6_556 ?
F7 Ba1 F5 112.45(7) . 2_565 ?
F2 Ba1 F5 125.27(7) 8_665 2_565 ?
F3 Ba1 F5 88.79(8) . 2_565 ?
F6 Ba1 F5 53.58(7) 6_556 2_565 ?
F8 Ba1 F5 73.68(9) 6_556 2_565 ?
F4 Ba1 F5 157.90(7) 5_665 2_565 ?
F7 Ba1 F5 107.10(6) 2_564 2_565 ?
F4 Ba1 F5 57.15(7) 6_556 2_565 ?
F7 Ba1 F2 65.54(7) . 7_565 ?
F2 Ba1 F2 129.52(7) 8_665 7_565 ?
F3 Ba1 F2 60.08(9) . 7_565 ?
F6 Ba1 F2 109.09(7) 6_556 7_565 ?
F8 Ba1 F2 99.53(8) 6_556 7_565 ?
F4 Ba1 F2 118.84(7) 5_665 7_565 ?
F7 Ba1 F2 161.40(7) 2_564 7_565 ?
F4 Ba1 F2 70.62(7) 6_556 7_565 ?
F5 Ba1 F2 57.02(6) 2_565 7_565 ?
F7 Ba1 Ni2 107.76(5) . 2_565 ?
F2 Ba1 Ni2 92.44(5) 8_665 2_565 ?
F3 Ba1 Ni2 121.80(7) . 2_565 ?
F6 Ba1 Ni2 33.26(5) 6_556 2_565 ?
F8 Ba1 Ni2 92.26(7) 6_556 2_565 ?
F4 Ba1 Ni2 162.32(5) 5_665 2_565 ?
F7 Ba1 Ni2 91.90(5) 2_564 2_565 ?
F4 Ba1 Ni2 35.31(5) 6_556 2_565 ?
F5 Ba1 Ni2 33.01(5) 2_565 2_565 ?
F2 Ba1 Ni2 78.77(5) 7_565 2_565 ?
F7 Ba1 Ni1 71.36(5) . . ?
F2 Ba1 Ni1 141.19(5) 8_665 . ?
F3 Ba1 Ni1 30.26(7) . . ?
F6 Ba1 Ni1 129.28(5) 6_556 . ?
F8 Ba1 Ni1 83.38(6) 6_556 . ?
F4 Ba1 Ni1 91.54(5) 5_665 . ?
F7 Ba1 Ni1 143.97(5) 2_564 . ?
F4 Ba1 Ni1 101.61(5) 6_556 . ?
F5 Ba1 Ni1 76.75(5) 2_565 . ?
F2 Ba1 Ni1 31.14(5) 7_565 . ?
Ni2 Ba1 Ni1 105.854(11) 2_565 . ?
F5 Ba2 F5 67.28(10) 7_575 . ?
F5 Ba2 F8 145.77(5) 7_575 5_666 ?
F5 Ba2 F8 145.77(5) . 5_666 ?
F5 Ba2 F2 96.79(7) 7_575 8_665 ?
F5 Ba2 F2 62.27(7) . 8_665 ?
F8 Ba2 F2 107.69(8) 5_666 8_665 ?
F5 Ba2 F2 62.27(7) 7_575 2_564 ?
F5 Ba2 F2 96.79(7) . 2_564 ?
F8 Ba2 F2 107.69(8) 5_666 2_564 ?
F2 Ba2 F2 63.57(10) 8_665 2_564 ?
F5 Ba2 F7 147.75(7) 7_575 . ?
F5 Ba2 F7 80.49(7) . . ?
F8 Ba2 F7 65.93(5) 5_666 . ?
F2 Ba2 F7 67.57(7) 8_665 . ?
F2 Ba2 F7 125.43(7) 2_564 . ?
F5 Ba2 F7 80.49(7) 7_575 7_575 ?
F5 Ba2 F7 147.75(7) . 7_575 ?
F8 Ba2 F7 65.93(5) 5_666 7_575 ?
F2 Ba2 F7 125.43(7) 8_665 7_575 ?
F2 Ba2 F7 67.57(7) 2_564 7_575 ?
F7 Ba2 F7 131.71(10) . 7_575 ?
F5 Ba2 F1 86.26(7) 7_575 3_656 ?
F5 Ba2 F1 115.31(7) . 3_656 ?
F8 Ba2 F1 71.45(8) 5_666 3_656 ?
F2 Ba2 F1 174.63(7) 8_665 3_656 ?
F2 Ba2 F1 121.80(7) 2_564 3_656 ?
F7 Ba2 F1 107.61(7) . 3_656 ?
F7 Ba2 F1 59.37(6) 7_575 3_656 ?
F5 Ba2 F1 115.31(7) 7_575 5_666 ?
F5 Ba2 F1 86.25(7) . 5_666 ?
F8 Ba2 F1 71.45(8) 5_666 5_666 ?
F2 Ba2 F1 121.80(7) 8_665 5_666 ?
F2 Ba2 F1 174.63(7) 2_564 5_666 ?
F7 Ba2 F1 59.37(6) . 5_666 ?
F7 Ba2 F1 107.61(7) 7_575 5_666 ?
F1 Ba2 F1 52.83(9) 3_656 5_666 ?
F5 Ba2 O1 59.99(8) 7_575 5_666 ?
F5 Ba2 O1 59.99(8) . 5_666 ?
F8 Ba2 O1 120.18(10) 5_666 5_666 ?
F2 Ba2 O1 122.24(8) 8_665 5_666 ?
F2 Ba2 O1 122.24(8) 2_564 5_666 ?
F7 Ba2 O1 103.42(6) . 5_666 ?
F7 Ba2 O1 103.42(6) 7_575 5_666 ?
F1 Ba2 O1 55.68(8) 3_656 5_666 ?
F1 Ba2 O1 55.68(8) 5_666 5_666 ?
F5 Ba2 Ni1 82.23(5) 7_575 2_564 ?
F5 Ba2 Ni1 82.23(5) . 2_564 ?
F8 Ba2 Ni1 106.09(7) 5_666 2_564 ?
F2 Ba2 Ni1 32.11(5) 8_665 2_564 ?
F2 Ba2 Ni1 32.11(5) 2_564 2_564 ?
F7 Ba2 Ni1 94.76(5) . 2_564 ?
F7 Ba2 Ni1 94.76(5) 7_575 2_564 ?
F1 Ba2 Ni1 153.20(5) 3_656 2_564 ?
F1 Ba2 Ni1 153.20(5) 5_666 2_564 ?
O1 Ba2 Ni1 133.73(7) 5_666 2_564 ?
F5 Ba2 Ni1 86.25(5) 7_575 5_666 ?
F5 Ba2 Ni1 86.25(5) . 5_666 ?
F8 Ba2 Ni1 87.76(7) 5_666 5_666 ?
F2 Ba2 Ni1 143.63(5) 8_665 5_666 ?
F2 Ba2 Ni1 143.63(5) 2_564 5_666 ?
F7 Ba2 Ni1 90.88(5) . 5_666 ?
F7 Ba2 Ni1 90.88(5) 7_575 5_666 ?
F1 Ba2 Ni1 31.90(5) 3_656 5_666 ?
F1 Ba2 Ni1 31.90(5) 5_666 5_666 ?
O1 Ba2 Ni1 32.42(7) 5_666 5_666 ?
Ni1 Ba2 Ni1 166.151(11) 2_564 5_666 ?
F8 Ba3 F3 131.92(11) . . ?
F8 Ba3 F5 82.38(8) . 3_645 ?
F3 Ba3 F5 134.41(7) . 3_645 ?
F8 Ba3 F5 82.38(8) . 5_665 ?
F3 Ba3 F5 134.41(7) . 5_665 ?
F5 Ba3 F5 67.39(10) 3_645 5_665 ?
F8 Ba3 F1 74.86(9) . 7_565 ?
F3 Ba3 F1 62.66(8) . 7_565 ?
F5 Ba3 F1 114.39(7) 3_645 7_565 ?
F5 Ba3 F1 156.49(7) 5_665 7_565 ?
F8 Ba3 F1 74.86(9) . . ?
F3 Ba3 F1 62.66(8) . . ?
F5 Ba3 F1 156.49(7) 3_645 . ?
F5 Ba3 F1 114.39(7) 5_665 . ?
F1 Ba3 F1 54.04(9) 7_565 . ?
F8 Ba3 F6 75.86(5) . . ?
F3 Ba3 F6 99.11(5) . . ?
F5 Ba3 F6 120.73(7) 3_645 . ?
F5 Ba3 F6 55.61(7) 5_665 . ?
F1 Ba3 F6 111.78(7) 7_565 . ?
F1 Ba3 F6 59.33(6) . . ?
F8 Ba3 F6 75.86(5) . 7_565 ?
F3 Ba3 F6 99.11(5) . 7_565 ?
F5 Ba3 F6 55.61(7) 3_645 7_565 ?
F5 Ba3 F6 120.73(7) 5_665 7_565 ?
F1 Ba3 F6 59.34(6) 7_565 7_565 ?
F1 Ba3 F6 111.78(7) . 7_565 ?
F6 Ba3 F6 151.71(10) . 7_565 ?
F8 Ba3 F4 132.56(5) . 3_645 ?
F3 Ba3 F4 71.97(7) . 3_645 ?
F5 Ba3 F4 62.48(7) 3_645 3_645 ?
F5 Ba3 F4 109.10(7) 5_665 3_645 ?
F1 Ba3 F4 90.94(7) 7_565 3_645 ?
F1 Ba3 F4 131.50(7) . 3_645 ?
F6 Ba3 F4 148.90(7) . 3_645 ?
F6 Ba3 F4 58.45(7) 7_565 3_645 ?
F8 Ba3 F4 132.56(5) . 5_665 ?
F3 Ba3 F4 71.97(7) . 5_665 ?
F5 Ba3 F4 109.10(7) 3_645 5_665 ?
F5 Ba3 F4 62.48(7) 5_665 5_665 ?
F1 Ba3 F4 131.50(7) 7_565 5_665 ?
F1 Ba3 F4 90.93(7) . 5_665 ?
F6 Ba3 F4 58.45(7) . 5_665 ?
F6 Ba3 F4 148.90(7) 7_565 5_665 ?
F4 Ba3 F4 90.69(9) 3_645 5_665 ?
F8 Ba3 O1 138.00(13) . 1_554 ?
F3 Ba3 O1 90.08(12) . 1_554 ?
F5 Ba3 O1 63.19(9) 3_645 1_554 ?
F5 Ba3 O1 63.19(9) 5_665 1_554 ?
F1 Ba3 O1 139.82(9) 7_565 1_554 ?
F1 Ba3 O1 139.81(9) . 1_554 ?
F6 Ba3 O1 100.72(5) . 1_554 ?
F6 Ba3 O1 100.72(5) 7_565 1_554 ?
F4 Ba3 O1 50.91(6) 3_645 1_554 ?
F4 Ba3 O1 50.91(6) 5_665 1_554 ?
F8 Ba3 Ni1 97.13(8) . . ?
F3 Ba3 Ni1 34.79(7) . . ?
F5 Ba3 Ni1 146.25(5) 3_645 . ?
F5 Ba3 Ni1 146.25(5) 5_665 . ?
F1 Ba3 Ni1 35.64(5) 7_565 . ?
F1 Ba3 Ni1 35.64(5) . . ?
F6 Ba3 Ni1 91.36(5) . . ?
F6 Ba3 Ni1 91.36(5) 7_565 . ?
F4 Ba3 Ni1 96.08(5) 3_645 . ?
F4 Ba3 Ni1 96.08(5) 5_665 . ?
O1 Ba3 Ni1 124.87(10) 1_554 . ?
F2 Ni1 F2 94.92(15) . 7_565 ?
F2 Ni1 F3 90.94(10) . . ?
F2 Ni1 F3 90.94(10) 7_565 . ?
F2 Ni1 O1 90.19(13) . . ?
F2 Ni1 O1 90.19(13) 7_565 . ?
F3 Ni1 O1 178.34(18) . . ?
F2 Ni1 F1 94.04(10) . 7_565 ?
F2 Ni1 F1 171.00(10) 7_565 7_565 ?
F3 Ni1 F1 87.98(10) . 7_565 ?
O1 Ni1 F1 90.71(14) . 7_565 ?
F2 Ni1 F1 171.00(10) . . ?
F2 Ni1 F1 94.04(10) 7_565 . ?
F3 Ni1 F1 87.98(10) . . ?
O1 Ni1 F1 90.72(14) . . ?
F1 Ni1 F1 76.99(14) 7_565 . ?
F2 Ni1 Ba3 120.75(8) . . ?
F2 Ni1 Ba3 120.75(8) 7_565 . ?
F3 Ni1 Ba3 47.74(10) . . ?
O1 Ni1 Ba3 130.60(15) . . ?
F1 Ni1 Ba3 52.97(7) 7_565 . ?
F1 Ni1 Ba3 52.97(7) . . ?
F2 Ni1 Ba2 48.04(7) . 2_565 ?
F2 Ni1 Ba2 48.04(7) 7_565 2_565 ?
F3 Ni1 Ba2 99.95(10) . 2_565 ?
O1 Ni1 Ba2 81.72(15) . 2_565 ?
F1 Ni1 Ba2 140.91(7) 7_565 2_565 ?
F1 Ni1 Ba2 140.91(7) . 2_565 ?
Ba3 Ni1 Ba2 147.69(2) . 2_565 ?
F2 Ni1 Ba2 126.07(7) . 5_666 ?
F2 Ni1 Ba2 126.07(7) 7_565 5_666 ?
F3 Ni1 Ba2 118.07(10) . 5_666 ?
O1 Ni1 Ba2 60.26(15) . 5_666 ?
F1 Ni1 Ba2 47.68(7) 7_565 5_666 ?
F1 Ni1 Ba2 47.68(7) . 5_666 ?
Ba3 Ni1 Ba2 70.334(13) . 5_666 ?
Ba2 Ni1 Ba2 141.981(19) 2_565 5_666 ?
F2 Ni1 Ba1 50.04(8) . 7_565 ?
F2 Ni1 Ba1 105.62(8) 7_565 7_565 ?
F3 Ni1 Ba1 43.22(4) . 7_565 ?
O1 Ni1 Ba1 137.48(6) . 7_565 ?
F1 Ni1 Ba1 79.56(7) 7_565 7_565 ?
F1 Ni1 Ba1 126.08(7) . 7_565 ?
Ba3 Ni1 Ba1 74.168(12) . 7_565 ?
Ba2 Ni1 Ba1 80.601(13) 2_565 7_565 ?
Ba2 Ni1 Ba1 127.014(13) 5_666 7_565 ?
F2 Ni1 Ba1 105.62(8) . . ?
F2 Ni1 Ba1 50.04(8) 7_565 . ?
F3 Ni1 Ba1 43.22(4) . . ?
O1 Ni1 Ba1 137.48(6) . . ?
F1 Ni1 Ba1 126.08(7) 7_565 . ?
F1 Ni1 Ba1 79.56(7) . . ?
Ba3 Ni1 Ba1 74.167(12) . . ?
Ba2 Ni1 Ba1 80.602(13) 2_565 . ?
Ba2 Ni1 Ba1 127.013(13) 5_666 . ?
Ba1 Ni1 Ba1 76.431(14) 7_565 . ?
F5 Ni2 F5 180.0 . 5_665 ?
F5 Ni2 F6 80.77(10) . 5_665 ?
F5 Ni2 F6 99.23(10) 5_665 5_665 ?
F5 Ni2 F6 99.23(10) . . ?
F5 Ni2 F6 80.77(10) 5_665 . ?
F6 Ni2 F6 180.0 5_665 . ?
F5 Ni2 F4 87.44(10) . 5_665 ?
F5 Ni2 F4 92.56(10) 5_665 5_665 ?
F6 Ni2 F4 91.50(10) 5_665 5_665 ?
F6 Ni2 F4 88.50(10) . 5_665 ?
F5 Ni2 F4 92.56(10) . . ?
F5 Ni2 F4 87.44(10) 5_665 . ?
F6 Ni2 F4 88.50(10) 5_665 . ?
F6 Ni2 F4 91.50(10) . . ?
F4 Ni2 F4 180.0 5_665 . ?
F5 Ni2 Ba3 132.38(7) . . ?
F5 Ni2 Ba3 47.62(7) 5_665 . ?
F6 Ni2 Ba3 126.24(8) 5_665 . ?
F6 Ni2 Ba3 53.76(8) . . ?
F4 Ni2 Ba3 57.39(7) 5_665 . ?
F4 Ni2 Ba3 122.61(7) . . ?
F5 Ni2 Ba3 47.62(7) . 5_665 ?
F5 Ni2 Ba3 132.38(7) 5_665 5_665 ?
F6 Ni2 Ba3 53.76(8) 5_665 5_665 ?
F6 Ni2 Ba3 126.24(8) . 5_665 ?
F4 Ni2 Ba3 122.61(7) 5_665 5_665 ?
F4 Ni2 Ba3 57.39(7) . 5_665 ?
Ba3 Ni2 Ba3 180.0 . 5_665 ?
F5 Ni2 Ba1 54.40(7) . 2_564 ?
F5 Ni2 Ba1 125.60(7) 5_665 2_564 ?
F6 Ni2 Ba1 49.05(7) 5_665 2_564 ?
F6 Ni2 Ba1 130.95(7) . 2_564 ?
F4 Ni2 Ba1 54.10(7) 5_665 2_564 ?
F4 Ni2 Ba1 125.90(7) . 2_564 ?
Ba3 Ni2 Ba1 110.471(6) . 2_564 ?
Ba3 Ni2 Ba1 69.530(6) 5_665 2_564 ?
F5 Ni2 Ba1 125.60(7) . 6_656 ?
F5 Ni2 Ba1 54.40(7) 5_665 6_656 ?
F6 Ni2 Ba1 130.95(7) 5_665 6_656 ?
F6 Ni2 Ba1 49.05(7) . 6_656 ?
F4 Ni2 Ba1 125.90(7) 5_665 6_656 ?
F4 Ni2 Ba1 54.10(7) . 6_656 ?
Ba3 Ni2 Ba1 69.529(6) . 6_656 ?
Ba3 Ni2 Ba1 110.471(6) 5_665 6_656 ?
Ba1 Ni2 Ba1 180.0 2_564 6_656 ?
F1 Ni3 F1 180.0 . 5_666 ?
F1 Ni3 F6 89.06(10) . . ?
F1 Ni3 F6 90.94(10) 5_666 . ?
F1 Ni3 F6 90.94(10) . 5_666 ?
F1 Ni3 F6 89.06(10) 5_666 5_666 ?
F6 Ni3 F6 180.0 . 5_666 ?
F1 Ni3 F7 87.93(10) . 5_666 ?
F1 Ni3 F7 92.07(10) 5_666 5_666 ?
F6 Ni3 F7 86.33(10) . 5_666 ?
F6 Ni3 F7 93.67(10) 5_666 5_666 ?
F1 Ni3 F7 92.07(10) . . ?
F1 Ni3 F7 87.93(10) 5_666 . ?
F6 Ni3 F7 93.67(10) . . ?
F6 Ni3 F7 86.33(10) 5_666 . ?
F7 Ni3 F7 180.00(4) 5_666 . ?
F1 Ni3 Ba2 45.02(7) . 5_666 ?
F1 Ni3 Ba2 134.98(7) 5_666 5_666 ?
F6 Ni3 Ba2 97.72(7) . 5_666 ?
F6 Ni3 Ba2 82.28(7) 5_666 5_666 ?
F7 Ni3 Ba2 45.05(7) 5_666 5_666 ?
F7 Ni3 Ba2 134.95(7) . 5_666 ?
F1 Ni3 Ba2 134.98(7) . . ?
F1 Ni3 Ba2 45.02(7) 5_666 . ?
F6 Ni3 Ba2 82.28(7) . . ?
F6 Ni3 Ba2 97.72(7) 5_666 . ?
F7 Ni3 Ba2 134.95(7) 5_666 . ?
F7 Ni3 Ba2 45.05(7) . . ?
Ba2 Ni3 Ba2 180.0 5_666 . ?
F1 Ni3 Ba3 136.87(7) . 5_666 ?
F1 Ni3 Ba3 43.13(7) 5_666 5_666 ?
F6 Ni3 Ba3 134.08(8) . 5_666 ?
F6 Ni3 Ba3 45.92(8) 5_666 5_666 ?
F7 Ni3 Ba3 93.88(7) 5_666 5_666 ?
F7 Ni3 Ba3 86.12(7) . 5_666 ?
Ba2 Ni3 Ba3 114.500(5) 5_666 5_666 ?
Ba2 Ni3 Ba3 65.501(5) . 5_666 ?
F1 Ni3 Ba3 43.13(7) . . ?
F1 Ni3 Ba3 136.87(7) 5_666 . ?
F6 Ni3 Ba3 45.92(8) . . ?
F6 Ni3 Ba3 134.08(8) 5_666 . ?
F7 Ni3 Ba3 86.12(7) 5_666 . ?
F7 Ni3 Ba3 93.88(7) . . ?
Ba2 Ni3 Ba3 65.500(5) 5_666 . ?
Ba2 Ni3 Ba3 114.500(5) . . ?
Ba3 Ni3 Ba3 180.0 5_666 . ?
F1 Ni3 Ba1 85.12(7) . 2_565 ?
F1 Ni3 Ba1 94.88(7) 5_666 2_565 ?
F6 Ni3 Ba1 138.35(7) . 2_565 ?
F6 Ni3 Ba1 41.65(7) 5_666 2_565 ?
F7 Ni3 Ba1 134.43(7) 5_666 2_565 ?
F7 Ni3 Ba1 45.57(7) . 2_565 ?
Ba2 Ni3 Ba1 106.595(6) 5_666 2_565 ?
Ba2 Ni3 Ba1 73.406(6) . 2_565 ?
Ba3 Ni3 Ba1 63.355(6) 5_666 2_565 ?
Ba3 Ni3 Ba1 116.646(5) . 2_565 ?
F1 Ni3 Ba1 94.88(7) . 6_656 ?
F1 Ni3 Ba1 85.12(7) 5_666 6_656 ?
F6 Ni3 Ba1 41.65(7) . 6_656 ?
F6 Ni3 Ba1 138.35(7) 5_666 6_656 ?
F7 Ni3 Ba1 45.57(7) 5_666 6_656 ?
F7 Ni3 Ba1 134.43(7) . 6_656 ?
Ba2 Ni3 Ba1 73.405(5) 5_666 6_656 ?
Ba2 Ni3 Ba1 106.594(6) . 6_656 ?
Ba3 Ni3 Ba1 116.645(6) 5_666 6_656 ?
Ba3 Ni3 Ba1 63.354(6) . 6_656 ?
Ba1 Ni3 Ba1 180.0 2_565 6_656 ?
Ni3 F1 Ni1 145.47(13) . . ?
Ni3 F1 Ba3 107.77(10) . . ?
Ni1 F1 Ba3 91.40(8) . . ?
Ni3 F1 Ba2 105.47(9) . 5_666 ?
Ni1 F1 Ba2 100.42(9) . 5_666 ?
Ba3 F1 Ba2 96.34(7) . 5_666 ?
Ni1 F2 Ba1 135.06(11) . 8_656 ?
Ni1 F2 Ba2 99.85(10) . 2_565 ?
Ba1 F2 Ba2 111.00(8) 8_656 2_565 ?
Ni1 F2 Ba1 98.83(10) . 7_565 ?
Ba1 F2 Ba1 96.56(8) 8_656 7_565 ?
Ba2 F2 Ba1 115.37(8) 2_565 7_565 ?
Ni1 F3 Ba3 97.47(13) . . ?
Ni1 F3 Ba1 106.52(9) . 7_565 ?
Ba3 F3 Ba1 111.75(8) . 7_565 ?
Ni1 F3 Ba1 106.52(9) . . ?
Ba3 F3 Ba1 111.75(8) . . ?
Ba1 F3 Ba1 120.02(12) 7_565 . ?
Ni2 F4 Ba1 132.01(11) . 5_665 ?
Ni2 F4 Ba1 90.59(9) . 6_656 ?
Ba1 F4 Ba1 93.84(7) 5_665 6_656 ?
Ni2 F4 Ba3 86.50(8) . 5_665 ?
Ba1 F4 Ba3 97.51(7) 5_665 5_665 ?
Ba1 F4 Ba3 167.01(10) 6_656 5_665 ?
Ni2 F5 Ba3 99.00(9) . 5_665 ?
Ni2 F5 Ba2 132.96(11) . . ?
Ba3 F5 Ba2 110.76(9) 5_665 . ?
Ni2 F5 Ba1 92.59(9) . 2_564 ?
Ba3 F5 Ba1 93.61(7) 5_665 2_564 ?
Ba2 F5 Ba1 119.86(9) . 2_564 ?
Ni2 F6 Ni3 147.46(14) . . ?
Ni2 F6 Ba1 97.69(9) . 6_656 ?
Ni3 F6 Ba1 109.46(10) . 6_656 ?
Ni2 F6 Ba3 91.84(9) . . ?
Ni3 F6 Ba3 103.83(10) . . ?
Ba1 F6 Ba3 93.27(8) 6_656 . ?
Ni3 F7 Ba1 128.70(11) . . ?
Ni3 F7 Ba2 103.84(9) . . ?
Ba1 F7 Ba2 110.90(8) . . ?
Ni3 F7 Ba1 103.77(9) . 2_565 ?
Ba1 F7 Ba1 98.93(7) . 2_565 ?
Ba2 F7 Ba1 109.47(8) . 2_565 ?
Ba3 F8 Ba2 104.78(12) . 5_666 ?
Ba3 F8 Ba1 100.18(9) . 6_656 ?
Ba2 F8 Ba1 115.72(7) 5_666 6_656 ?
Ba3 F8 Ba1 100.18(9) . 4 ?
Ba2 F8 Ba1 115.72(7) 5_666 4 ?
Ba1 F8 Ba1 116.51(12) 6_656 4 ?
Ni1 O1 Ba3 174.3(2) . 1_556 ?
Ni1 O1 Ba2 87.31(16) . 5_666 ?
Ba3 O1 Ba2 86.96(12) 1_556 5_666 ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 F4 0.856(10) 1.748(18) 2.587(4) 166(6) 3_646 yes

_refine_diff_density_max         1.312
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.243



