# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_2Ba2F2GeSe3
_database_code_depnum_ccdc_archive 'CCDC 2321638'
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 F2 Ge Se3'
_chemical_formula_weight         622.15

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.8823(15)
_cell_length_b                   19.118(3)
_cell_length_c                   6.4566(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1590.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      27.49

_exptl_crystal_description       bulk
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.198
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    27.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10102
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.163
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1869
_reflns_number_gt                1271
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0293P)²+5.6594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1869
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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 -0.99652(5) -0.42561(3) 0.75476(4) 0.01177(17) Uani 1 1 d . . . . .
Ba2 Ba -0.75343(5) -0.42550(3) 0.24027(4) 0.01127(16) Uani 1 1 d . . . . .
Ge1 Ge -0.95886(7) -0.250000 0.16775(12) 0.0134(2) Uani 1 2 d S T P . .
Ge2 Ge -0.79113(7) -0.250000 -0.17174(12) 0.0130(2) Uani 1 2 d S T P . .
Se1 Se -0.73952(7) -0.35917(5) -0.27759(10) 0.0154(2) Uani 1 1 d . . . . .
Se2 Se -1.01050(8) -0.35918(6) 0.27400(9) 0.0156(2) Uani 1 1 d . . . . .
Se3 Se -0.77255(8) -0.250000 0.20025(16) 0.0182(2) Uani 1 2 d S T P . .
Se4 Se -0.97762(9) -0.250000 -0.20352(16) 0.0186(2) Uani 1 2 d S T P . .
F1 F -1.1244(4) -0.49885(16) 0.5039(6) 0.0160(8) Uani 1 1 d . . . . .
F2 F -0.6269(4) -0.49811(16) 0.4973(6) 0.0155(7) Uani 1 1 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 F2 2.666(4) 2_345 ?
Ba1 F1 2.701(4) . ?
Ba1 F1 2.702(4) 5_346 ?
Ba1 F2 2.703(4) 6_557 ?
Ba1 Se2 3.3587(9) . ?
Ba1 Se4 3.3769(9) 1_556 ?
Ba1 Se1 3.3816(11) 6_556 ?
Ba1 Se1 3.5521(11) 1_556 ?
Ba1 Se2 3.5895(9) 1_556 ?
Ba1 Ba1 4.2575(11) 5_347 ?
Ba1 Ba2 4.2987(10) 2_345 ?
Ba1 Ba2 4.2989(10) 5_346 ?
Ba2 F2 2.640(4) 2_344 ?
Ba2 F1 2.686(4) 6_656 ?
Ba2 F1 2.702(4) 5_346 ?
Ba2 F2 2.709(4) . ?
Ba2 Se1 3.3660(9) 1_556 ?
Ba2 Se3 3.3741(8) . ?
Ba2 Se2 3.3778(11) 6_656 ?
Ba2 Se2 3.5527(11) . ?
Ba2 Se1 3.5805(10) . ?
Ba2 Ba2 4.3063(10) 2_344 ?
Ge1 Se2 2.2957(11) . ?
Ge1 Se2 2.2957(11) 8 ?
Ge1 Se3 2.4092(14) . ?
Ge1 Se4 2.4093(14) . ?
Ge2 Se1 2.2946(11) . ?
Ge2 Se1 2.2947(11) 8 ?
Ge2 Se4 2.4112(15) . ?
Ge2 Se3 2.4137(14) . ?

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
F2 Ba1 F1 115.61(11) 2_345 . ?
F2 Ba1 F1 74.15(15) 2_345 5_346 ?
F1 Ba1 F1 72.76(17) . 5_346 ?
F2 Ba1 F2 75.06(16) 2_345 6_557 ?
F1 Ba1 F2 73.18(15) . 6_557 ?
F1 Ba1 F2 116.76(11) 5_346 6_557 ?
F2 Ba1 Se2 141.42(10) 2_345 . ?
F1 Ba1 Se2 66.99(8) . . ?
F1 Ba1 Se2 70.23(8) 5_346 . ?
F2 Ba1 Se2 135.08(9) 6_557 . ?
F2 Ba1 Se4 117.01(8) 2_345 1_556 ?
F1 Ba1 Se4 127.38(8) . 1_556 ?
F1 Ba1 Se4 122.63(8) 5_346 1_556 ?
F2 Ba1 Se4 120.49(8) 6_557 1_556 ?
Se2 Ba1 Se4 72.64(3) . 1_556 ?
F2 Ba1 Se1 137.05(10) 2_345 6_556 ?
F1 Ba1 Se1 69.90(9) . 6_556 ?
F1 Ba1 Se1 139.57(10) 5_346 6_556 ?
F2 Ba1 Se1 65.89(9) 6_557 6_556 ?
Se2 Ba1 Se1 81.29(2) . 6_556 ?
Se4 Ba1 Se1 71.93(3) 1_556 6_556 ?
F2 Ba1 Se1 70.99(9) 2_345 1_556 ?
F1 Ba1 Se1 135.92(10) . 1_556 ?
F1 Ba1 Se1 67.52(9) 5_346 1_556 ?
F2 Ba1 Se1 142.88(9) 6_557 1_556 ?
Se2 Ba1 Se1 81.98(2) . 1_556 ?
Se4 Ba1 Se1 65.29(3) 1_556 1_556 ?
Se1 Ba1 Se1 136.98(4) 6_556 1_556 ?
F2 Ba1 Se2 71.03(8) 2_345 1_556 ?
F1 Ba1 Se2 135.47(10) . 1_556 ?
F1 Ba1 Se2 142.69(10) 5_346 1_556 ?
F2 Ba1 Se2 66.23(8) 6_557 1_556 ?
Se2 Ba1 Se2 136.61(4) . 1_556 ?
Se4 Ba1 Se2 65.00(3) 1_556 1_556 ?
Se1 Ba1 Se2 77.29(2) 6_556 1_556 ?
Se1 Ba1 Se2 88.58(2) 1_556 1_556 ?
F2 Ba1 Ba1 37.83(9) 2_345 5_347 ?
F1 Ba1 Ba1 94.98(8) . 5_347 ?
F1 Ba1 Ba1 96.59(8) 5_346 5_347 ?
F2 Ba1 Ba1 37.22(9) 6_557 5_347 ?
Se2 Ba1 Ba1 159.87(3) . 5_347 ?
Se4 Ba1 Ba1 127.33(2) 1_556 5_347 ?
Se1 Ba1 Ba1 101.48(2) 6_556 5_347 ?
Se1 Ba1 Ba1 107.59(2) 1_556 5_347 ?
Se2 Ba1 Ba1 62.65(2) 1_556 5_347 ?
F2 Ba1 Ba2 37.23(9) 2_345 2_345 ?
F1 Ba1 Ba2 95.76(9) . 2_345 ?
F1 Ba1 Ba2 36.96(9) 5_346 2_345 ?
F2 Ba1 Ba2 97.98(9) 6_557 2_345 ?
Se2 Ba1 Ba2 105.69(2) . 2_345 ?
Se4 Ba1 Ba2 127.31(3) 1_556 2_345 ?
Se1 Ba1 Ba2 160.58(3) 6_556 2_345 ?
Se1 Ba1 Ba2 62.44(2) 1_556 2_345 ?
Se2 Ba1 Ba2 106.989(19) 1_556 2_345 ?
Ba1 Ba1 Ba2 65.771(14) 5_347 2_345 ?
F2 Ba1 Ba2 94.60(9) 2_345 5_346 ?
F1 Ba1 Ba2 37.29(9) . 5_346 ?
F1 Ba1 Ba2 94.73(9) 5_346 5_346 ?
F2 Ba1 Ba2 35.94(8) 6_557 5_346 ?
Se2 Ba1 Ba2 102.54(2) . 5_346 ?
Se4 Ba1 Ba2 135.38(3) 1_556 5_346 ?
Se1 Ba1 Ba2 63.56(3) 6_556 5_346 ?
Se1 Ba1 Ba2 159.33(2) 1_556 5_346 ?
Se2 Ba1 Ba2 100.935(19) 1_556 5_346 ?
Ba1 Ba1 Ba2 62.374(14) 5_347 5_346 ?
Ba2 Ba1 Ba2 97.064(15) 2_345 5_346 ?
F2 Ba2 F1 73.98(16) 2_344 6_656 ?
F2 Ba2 F1 74.15(15) 2_344 5_346 ?
F1 Ba2 F1 116.11(8) 6_656 5_346 ?
F2 Ba2 F2 115.59(8) 2_344 . ?
F1 Ba2 F2 73.71(15) 6_656 . ?
F1 Ba2 F2 72.65(16) 5_346 . ?
F2 Ba2 Se1 142.09(10) 2_344 1_556 ?
F1 Ba2 Se1 134.94(10) 6_656 1_556 ?
F1 Ba2 Se1 70.56(8) 5_346 1_556 ?
F2 Ba2 Se1 66.08(8) . 1_556 ?
F2 Ba2 Se3 117.51(8) 2_344 . ?
F1 Ba2 Se3 121.29(8) 6_656 . ?
F1 Ba2 Se3 122.45(8) 5_346 . ?
F2 Ba2 Se3 126.90(8) . . ?
Se1 Ba2 Se3 72.55(3) 1_556 . ?
F2 Ba2 Se2 137.08(10) 2_344 6_656 ?
F1 Ba2 Se2 66.82(9) 6_656 6_656 ?
F1 Ba2 Se2 139.25(10) 5_346 6_656 ?
F2 Ba2 Se2 69.61(9) . 6_656 ?
Se1 Ba2 Se2 80.48(2) 1_556 6_656 ?
Se3 Ba2 Se2 72.08(3) . 6_656 ?
F2 Ba2 Se2 71.91(10) 2_344 . ?
F1 Ba2 Se2 143.06(10) 6_656 . ?
F1 Ba2 Se2 67.07(9) 5_346 . ?
F2 Ba2 Se2 134.93(9) . . ?
Se1 Ba2 Se2 81.864(19) 1_556 . ?
Se3 Ba2 Se2 65.28(3) . . ?
Se2 Ba2 Se2 137.00(4) 6_656 . ?
F2 Ba2 Se1 70.74(8) 2_344 . ?
F1 Ba2 Se1 66.79(8) 6_656 . ?
F1 Ba2 Se1 142.16(9) 5_346 . ?
F2 Ba2 Se1 136.34(9) . . ?
Se1 Ba2 Se1 136.68(4) 1_556 . ?
Se3 Ba2 Se1 65.16(3) . . ?
Se2 Ba2 Se1 78.19(2) 6_656 . ?
Se2 Ba2 Se1 88.71(2) . . ?
F2 Ba2 Ba1 94.82(9) 2_344 2_344 ?
F1 Ba2 Ba1 37.20(8) 6_656 2_344 ?
F1 Ba2 Ba1 93.94(9) 5_346 2_344 ?
F2 Ba2 Ba1 36.54(8) . 2_344 ?
Se1 Ba2 Ba1 100.92(2) 1_556 2_344 ?
Se3 Ba2 Ba1 135.63(3) . 2_344 ?
Se2 Ba2 Ba1 63.59(3) 6_656 2_344 ?
Se2 Ba2 Ba1 158.94(2) . 2_344 ?
Se1 Ba2 Ba1 102.554(19) . 2_344 ?
F2 Ba2 Ba1 36.93(9) 2_344 5_346 ?
F1 Ba2 Ba1 97.04(9) 6_656 5_346 ?
F1 Ba2 Ba1 37.28(9) 5_346 5_346 ?
F2 Ba2 Ba1 96.14(9) . 5_346 ?
Se1 Ba2 Ba1 106.40(2) 1_556 5_346 ?
Se3 Ba2 Ba1 127.18(3) . 5_346 ?
Se2 Ba2 Ba1 160.56(3) 6_656 5_346 ?
Se2 Ba2 Ba1 62.44(3) . 5_346 ?
Se1 Ba2 Ba1 106.198(19) . 5_346 ?
Ba1 Ba2 Ba1 97.046(16) 2_344 5_346 ?
F2 Ba2 Ba2 36.93(10) 2_344 2_344 ?
F1 Ba2 Ba2 37.07(10) 6_656 2_344 ?
F1 Ba2 Ba2 96.67(8) 5_346 2_344 ?
F2 Ba2 Ba2 96.19(8) . 2_344 ?
Se1 Ba2 Ba2 160.29(3) 1_556 2_344 ?
Se3 Ba2 Ba2 127.00(2) . 2_344 ?
Se2 Ba2 Ba2 102.05(2) 6_656 2_344 ?
Se2 Ba2 Ba2 107.53(2) . 2_344 ?
Se1 Ba2 Ba2 62.171(19) . 2_344 ?
Ba1 Ba2 Ba2 64.083(14) 2_344 2_344 ?
Ba1 Ba2 Ba2 65.352(14) 5_346 2_344 ?
Se2 Ge1 Se2 130.80(6) . 8 ?
Se2 Ge1 Se3 105.23(3) . . ?
Se2 Ge1 Se3 105.23(3) 8 . ?
Se2 Ge1 Se4 105.56(3) . . ?
Se2 Ge1 Se4 105.56(3) 8 . ?
Se3 Ge1 Se4 100.75(5) . . ?
Se1 Ge2 Se1 130.90(6) . 8 ?
Se1 Ge2 Se4 105.27(3) . . ?
Se1 Ge2 Se4 105.27(3) 8 . ?
Se1 Ge2 Se3 105.52(3) . . ?
Se1 Ge2 Se3 105.52(3) 8 . ?
Se4 Ge2 Se3 100.57(5) . . ?
Ge2 Se1 Ba2 127.06(4) . 1_554 ?
Ge2 Se1 Ba1 126.65(4) . 6_656 ?
Ba2 Se1 Ba1 87.02(2) 1_554 6_656 ?
Ge2 Se1 Ba1 92.16(4) . 1_554 ?
Ba2 Se1 Ba1 82.54(2) 1_554 1_554 ?
Ba1 Se1 Ba1 136.55(4) 6_656 1_554 ?
Ge2 Se1 Ba2 91.69(3) . . ?
Ba2 Se1 Ba2 136.68(4) 1_554 . ?
Ba1 Se1 Ba2 82.68(2) 6_656 . ?
Ba1 Se1 Ba2 76.81(2) 1_554 . ?
Ge1 Se2 Ba1 127.19(4) . . ?
Ge1 Se2 Ba2 126.98(4) . 6_556 ?
Ba1 Se2 Ba2 86.16(2) . 6_556 ?
Ge1 Se2 Ba2 92.07(4) . . ?
Ba1 Se2 Ba2 82.63(2) . . ?
Ba2 Se2 Ba2 136.72(4) 6_556 . ?
Ge1 Se2 Ba1 91.61(3) . 1_554 ?
Ba1 Se2 Ba1 136.61(4) . 1_554 ?
Ba2 Se2 Ba1 83.58(2) 6_556 1_554 ?
Ba2 Se2 Ba1 76.68(2) . 1_554 ?
Ge1 Se3 Ge2 79.31(4) . . ?
Ge1 Se3 Ba2 94.55(2) . . ?
Ge2 Se3 Ba2 94.786(18) . . ?
Ge1 Se3 Ba2 94.56(2) . 8 ?
Ge2 Se3 Ba2 94.786(18) . 8 ?
Ba2 Se3 Ba2 167.85(4) . 8 ?
Ge1 Se4 Ge2 79.36(4) . . ?
Ge1 Se4 Ba1 94.968(18) . 1_554 ?
Ge2 Se4 Ba1 94.51(2) . 1_554 ?
Ge1 Se4 Ba1 94.968(18) . 8_554 ?
Ge2 Se4 Ba1 94.51(2) . 8_554 ?
Ba1 Se4 Ba1 167.66(4) 1_554 8_554 ?
Ba2 F1 Ba1 117.30(11) 6_556 . ?
Ba2 F1 Ba1 105.84(13) 6_556 5_346 ?
Ba1 F1 Ba1 107.24(17) . 5_346 ?
Ba2 F1 Ba2 106.11(17) 6_556 5_346 ?
Ba1 F1 Ba2 105.44(13) . 5_346 ?
Ba1 F1 Ba2 115.32(11) 5_346 5_346 ?
Ba2 F2 Ba1 113.25(11) 2_345 2_344 ?
Ba2 F2 Ba1 107.12(13) 2_345 6_657 ?
Ba1 F2 Ba1 104.94(16) 2_344 6_657 ?
Ba2 F2 Ba2 107.22(17) 2_345 . ?
Ba1 F2 Ba2 106.23(13) 2_344 . ?
Ba1 F2 Ba2 118.30(11) 6_657 . ?


_refine_diff_density_max         1.558
_refine_diff_density_min         -2.650
_refine_diff_density_rms         0.276



####################################################################### 
# 
# 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. 
# 
#######################################################################

data_1Ba3F2GeSe4
_database_code_depnum_ccdc_archive 'CCDC 2321640'
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 F2 Ge Se4'
_chemical_formula_weight         838.45

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3777(3)
_cell_length_b                   9.4571(3)
_cell_length_c                   12.3301(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.668(2)
_cell_angle_gamma                90
_cell_volume                     1093.04(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2751
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.46

_exptl_crystal_description       yellow
_exptl_crystal_colour            Bulk
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.095
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    26.668
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8924
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2510
_reflns_number_gt                2129
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0109P)²+1.2757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2510
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 1.08961(5) 0.36620(5) 0.39543(5) 0.01320(12) Uani 1 1 d . . . . .
Ba2 Ba 0.84314(5) 0.05365(5) 0.19268(5) 0.01476(12) Uani 1 1 d . . . . .
Ba3 Ba 0.74031(5) 0.17220(5) 0.53843(5) 0.01524(12) Uani 1 1 d . . . . .
Ge1 Ge 0.45031(9) 0.16764(9) 0.30254(8) 0.01206(19) Uani 1 1 d . . . . .
Se1 Se 0.45216(8) 0.33396(8) 0.44264(8) 0.01415(19) Uani 1 1 d . . . . .
Se2 Se 0.56303(8) 0.27353(9) 0.15397(8) 0.01520(19) Uani 1 1 d . . . . .
Se3 Se 0.57166(8) -0.04170(8) 0.34879(8) 0.01479(19) Uani 1 1 d . . . . .
Se4 Se 0.21760(8) 0.09528(9) 0.25505(8) 0.0165(2) Uani 1 1 d . . . . .
F1 F 1.1656(5) 0.5595(5) 0.5368(5) 0.0184(12) Uani 1 1 d . . . . .
F2 F 0.8951(5) 0.1717(5) 0.3746(5) 0.0225(12) Uani 1 1 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 F2 2.598(5) . ?
Ba1 F1 2.611(5) . ?
Ba1 F1 2.653(4) 3_766 ?
Ba1 Se4 3.3350(10) 1_655 ?
Ba1 Se4 3.4058(10) 2_655 ?
Ba1 Se3 3.4421(11) 2_655 ?
Ba1 Se1 3.4462(9) 1_655 ?
Ba1 Se2 3.4667(11) 4_666 ?
Ba1 Ge1 3.7645(11) 2_655 ?
Ba1 Ba1 4.0164(10) 3_766 ?
Ba1 Ba3 4.1882(7) . ?
Ba1 Ba2 4.3765(8) 4_666 ?
Ba2 F2 2.540(5) . ?
Ba2 F1 2.725(5) 4_565 ?
Ba2 Se1 3.3124(10) 2_645 ?
Ba2 Se2 3.3571(10) 2_645 ?
Ba2 Se3 3.3593(10) . ?
Ba2 Se2 3.3733(10) . ?
Ba2 Se1 3.4443(11) 4_665 ?
Ba2 Se4 3.5944(9) 1_655 ?
Ba2 Ba3 4.5388(8) . ?
Ba3 F2 2.522(5) . ?
Ba3 F1 2.850(5) 3_766 ?
Ba3 Se1 3.2941(10) . ?
Ba3 Se2 3.3468(10) 4_666 ?
Ba3 Se3 3.4417(11) . ?
Ba3 Se4 3.4710(11) 4_666 ?
Ba3 Se3 3.5003(9) 3_656 ?
Ba3 Se4 3.6028(11) 3_656 ?
Ge1 Se1 2.3360(13) . ?
Ge1 Se4 2.3451(12) . ?
Ge1 Se3 2.3457(12) . ?
Ge1 Se2 2.3640(13) . ?

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
F2 Ba1 F1 137.65(16) . . ?
F2 Ba1 F1 65.24(14) . 3_766 ?
F1 Ba1 F1 80.54(15) . 3_766 ?
F2 Ba1 Se4 70.56(11) . 1_655 ?
F1 Ba1 Se4 142.10(10) . 1_655 ?
F1 Ba1 Se4 135.12(10) 3_766 1_655 ?
F2 Ba1 Se4 141.15(13) . 2_655 ?
F1 Ba1 Se4 77.25(11) . 2_655 ?
F1 Ba1 Se4 120.09(11) 3_766 2_655 ?
Se4 Ba1 Se4 90.067(12) 1_655 2_655 ?
F2 Ba1 Se3 78.65(13) . 2_655 ?
F1 Ba1 Se3 120.75(11) . 2_655 ?
F1 Ba1 Se3 80.28(12) 3_766 2_655 ?
Se4 Ba1 Se3 84.03(3) 1_655 2_655 ?
Se4 Ba1 Se3 65.74(2) 2_655 2_655 ?
F2 Ba1 Se1 129.83(12) . 1_655 ?
F1 Ba1 Se1 72.56(10) . 1_655 ?
F1 Ba1 Se1 149.88(12) 3_766 1_655 ?
Se4 Ba1 Se1 69.60(2) 1_655 1_655 ?
Se4 Ba1 Se1 67.14(2) 2_655 1_655 ?
Se3 Ba1 Se1 125.19(3) 2_655 1_655 ?
F2 Ba1 Se2 75.64(13) . 4_666 ?
F1 Ba1 Se2 71.25(12) . 4_666 ?
F1 Ba1 Se2 73.83(12) 3_766 4_666 ?
Se4 Ba1 Se2 102.77(3) 1_655 4_666 ?
Se4 Ba1 Se2 142.84(3) 2_655 4_666 ?
Se3 Ba1 Se2 149.25(2) 2_655 4_666 ?
Se1 Ba1 Se2 84.72(2) 1_655 4_666 ?
F2 Ba1 Ge1 114.56(13) . 2_655 ?
F1 Ba1 Ge1 85.56(12) . 2_655 ?
F1 Ba1 Ge1 86.00(11) 3_766 2_655 ?
Se4 Ba1 Ge1 106.01(3) 1_655 2_655 ?
Se4 Ba1 Ge1 37.762(19) 2_655 2_655 ?
Se3 Ba1 Ge1 37.65(2) 2_655 2_655 ?
Se1 Ba1 Ge1 104.80(2) 1_655 2_655 ?
Se2 Ba1 Ge1 151.22(2) 4_666 2_655 ?
F2 Ba1 Ba1 101.76(11) . 3_766 ?
F1 Ba1 Ba1 40.66(9) . 3_766 ?
F1 Ba1 Ba1 39.88(11) 3_766 3_766 ?
Se4 Ba1 Ba1 168.80(3) 1_655 3_766 ?
Se4 Ba1 Ba1 100.82(2) 2_655 3_766 ?
Se3 Ba1 Ba1 102.76(2) 2_655 3_766 ?
Se1 Ba1 Ba1 112.12(2) 1_655 3_766 ?
Se2 Ba1 Ba1 66.86(2) 4_666 3_766 ?
Ge1 Ba1 Ba1 84.47(2) 2_655 3_766 ?
F2 Ba1 Ba3 34.51(12) . . ?
F1 Ba1 Ba3 103.15(10) . . ?
F1 Ba1 Ba3 42.22(10) 3_766 . ?
Se4 Ba1 Ba3 100.349(19) 1_655 . ?
Se4 Ba1 Ba3 160.40(2) 2_655 . ?
Se3 Ba1 Ba3 98.630(19) 2_655 . ?
Se1 Ba1 Ba3 132.06(2) 1_655 . ?
Se2 Ba1 Ba3 50.788(17) 4_666 . ?
Ge1 Ba1 Ba3 122.716(19) 2_655 . ?
Ba1 Ba1 Ba3 70.043(15) 3_766 . ?
F2 Ba1 Ba2 124.63(13) . 4_666 ?
F1 Ba1 Ba2 35.76(11) . 4_666 ?
F1 Ba1 Ba2 99.41(12) 3_766 4_666 ?
Se4 Ba1 Ba2 111.89(2) 1_655 4_666 ?
Se4 Ba1 Ba2 93.56(2) 2_655 4_666 ?
Se3 Ba1 Ba2 154.55(2) 2_655 4_666 ?
Se1 Ba1 Ba2 50.550(18) 1_655 4_666 ?
Se2 Ba1 Ba2 49.287(17) 4_666 4_666 ?
Ge1 Ba1 Ba2 116.950(19) 2_655 4_666 ?
Ba1 Ba1 Ba2 65.192(16) 3_766 4_666 ?
Ba3 Ba1 Ba2 97.803(15) . 4_666 ?
F2 Ba2 F1 153.27(14) . 4_565 ?
F2 Ba2 Se1 128.43(11) . 2_645 ?
F1 Ba2 Se1 75.48(10) 4_565 2_645 ?
F2 Ba2 Se2 79.00(12) . 2_645 ?
F1 Ba2 Se2 103.42(10) 4_565 2_645 ?
Se1 Ba2 Se2 69.05(2) 2_645 2_645 ?
F2 Ba2 Se3 74.99(10) . . ?
F1 Ba2 Se3 80.86(10) 4_565 . ?
Se1 Ba2 Se3 125.47(2) 2_645 . ?
Se2 Ba2 Se3 69.88(2) 2_645 . ?
F2 Ba2 Se2 88.99(12) . . ?
F1 Ba2 Se2 71.65(10) 4_565 . ?
Se1 Ba2 Se2 140.87(3) 2_645 . ?
Se2 Ba2 Se2 139.146(19) 2_645 . ?
Se3 Ba2 Se2 69.30(2) . . ?
F2 Ba2 Se1 126.91(11) . 4_665 ?
F1 Ba2 Se1 71.39(10) 4_565 4_665 ?
Se1 Ba2 Se1 63.33(3) 2_645 4_665 ?
Se2 Ba2 Se1 131.90(2) 2_645 4_665 ?
Se3 Ba2 Se1 147.71(3) . 4_665 ?
Se2 Ba2 Se1 86.18(2) . 4_665 ?
F2 Ba2 Se4 66.54(10) . 1_655 ?
F1 Ba2 Se4 140.07(10) 4_565 1_655 ?
Se1 Ba2 Se4 66.40(2) 2_645 1_655 ?
Se2 Ba2 Se4 74.19(2) 2_645 1_655 ?
Se3 Ba2 Se4 131.20(3) . 1_655 ?
Se2 Ba2 Se4 135.61(2) . 1_655 ?
Se1 Ba2 Se4 81.03(2) 4_665 1_655 ?
F2 Ba2 Ba1 138.50(12) . 4_565 ?
F1 Ba2 Ba1 34.05(10) 4_565 4_565 ?
Se1 Ba2 Ba1 89.74(2) 2_645 4_565 ?
Se2 Ba2 Ba1 137.34(2) 2_645 4_565 ?
Se3 Ba2 Ba1 97.13(2) . 4_565 ?
Se2 Ba2 Ba1 51.166(19) . 4_565 ?
Se1 Ba2 Ba1 50.588(17) 4_665 4_565 ?
Se4 Ba2 Ba1 131.59(2) 1_655 4_565 ?
F2 Ba2 Ba1 29.88(10) . . ?
F1 Ba2 Ba1 161.68(10) 4_565 . ?
Se1 Ba2 Ba1 113.49(2) 2_645 . ?
Se2 Ba2 Ba1 94.82(2) 2_645 . ?
Se3 Ba2 Ba1 104.19(2) . . ?
Se2 Ba2 Ba1 93.40(2) . . ?
Se1 Ba2 Ba1 97.723(19) 4_665 . ?
Se4 Ba2 Ba1 47.320(17) 1_655 . ?
Ba1 Ba2 Ba1 127.816(13) 4_565 . ?
F2 Ba2 Ba1 122.07(10) . 2_645 ?
F1 Ba2 Ba1 32.09(10) 4_565 2_645 ?
Se1 Ba2 Ba1 99.32(2) 2_645 2_645 ?
Se2 Ba2 Ba1 92.552(19) 2_645 2_645 ?
Se3 Ba2 Ba1 49.006(19) . 2_645 ?
Se2 Ba2 Ba1 61.248(17) . 2_645 ?
Se1 Ba2 Ba1 101.14(2) 4_665 2_645 ?
Se4 Ba2 Ba1 163.06(2) 1_655 2_645 ?
Ba1 Ba2 Ba1 53.565(13) 4_565 2_645 ?
Ba1 Ba2 Ba1 146.865(14) . 2_645 ?
F2 Ba2 Ba3 26.17(10) . . ?
F1 Ba2 Ba3 128.13(10) 4_565 . ?
Se1 Ba2 Ba3 140.37(2) 2_645 . ?
Se2 Ba2 Ba3 74.06(2) 2_645 . ?
Se3 Ba2 Ba3 48.915(19) . . ?
Se2 Ba2 Ba3 78.16(2) . . ?
Se1 Ba2 Ba3 147.27(2) 4_665 . ?
Se4 Ba2 Ba3 90.28(2) 1_655 . ?
Ba1 Ba2 Ba3 128.224(14) 4_565 . ?
Ba1 Ba2 Ba3 55.394(11) . . ?
Ba1 Ba2 Ba3 96.230(13) 2_645 . ?
F2 Ba3 F1 63.26(15) . 3_766 ?
F2 Ba3 Se1 101.47(13) . . ?
F1 Ba3 Se1 74.24(9) 3_766 . ?
F2 Ba3 Se2 78.87(12) . 4_666 ?
F1 Ba3 Se2 73.58(10) 3_766 4_666 ?
Se1 Ba3 Se2 143.47(3) . 4_666 ?
F2 Ba3 Se3 73.65(11) . . ?
F1 Ba3 Se3 116.27(11) 3_766 . ?
Se1 Ba3 Se3 70.94(2) . . ?
Se2 Ba3 Se3 140.47(3) 4_666 . ?
F2 Ba3 Se4 131.85(11) . 4_666 ?
F1 Ba3 Se4 73.32(11) 3_766 4_666 ?
Se1 Ba3 Se4 85.04(2) . 4_666 ?
Se2 Ba3 Se4 69.53(2) 4_666 4_666 ?
Se3 Ba3 Se4 149.08(2) . 4_666 ?
F2 Ba3 Se3 145.57(11) . 3_656 ?
F1 Ba3 Se3 135.50(9) 3_766 3_656 ?
Se1 Ba3 Se3 67.65(2) . 3_656 ?
Se2 Ba3 Se3 129.85(3) 4_666 3_656 ?
Se3 Ba3 Se3 71.93(3) . 3_656 ?
Se4 Ba3 Se3 81.20(2) 4_666 3_656 ?
F2 Ba3 Se4 120.75(13) . 3_656 ?
F1 Ba3 Se4 145.73(11) 3_766 3_656 ?
Se1 Ba3 Se4 130.64(2) . 3_656 ?
Se2 Ba3 Se4 74.20(2) 4_666 3_656 ?
Se3 Ba3 Se4 96.10(2) . 3_656 ?
Se4 Ba3 Se4 84.770(13) 4_666 3_656 ?
Se3 Ba3 Se4 63.08(2) 3_656 3_656 ?
F2 Ba3 Ba1 35.71(11) . . ?
F1 Ba3 Ba1 38.72(9) 3_766 . ?
Se1 Ba3 Ba1 106.80(2) . . ?
Se2 Ba3 Ba1 53.375(19) 4_666 . ?
Se3 Ba3 Ba1 108.72(2) . . ?
Se4 Ba3 Ba1 96.470(19) 4_666 . ?
Se3 Ba3 Ba1 174.08(2) 3_656 . ?
Se4 Ba3 Ba1 122.29(2) 3_656 . ?
F2 Ba3 Ba2 26.37(11) . . ?
F1 Ba3 Ba2 80.68(11) 3_766 . ?
Se1 Ba3 Ba2 88.42(2) . . ?
Se2 Ba3 Ba2 102.91(2) 4_666 . ?
Se3 Ba3 Ba2 47.366(17) . . ?
Se4 Ba3 Ba2 153.99(2) 4_666 . ?
Se3 Ba3 Ba2 119.27(2) 3_656 . ?
Se4 Ba3 Ba2 117.94(2) 3_656 . ?
Ba1 Ba3 Ba2 61.485(12) . . ?
F2 Ba3 Ba2 66.47(12) . 2_655 ?
F1 Ba3 Ba2 32.65(10) 3_766 2_655 ?
Se1 Ba3 Ba2 45.431(17) . 2_655 ?
Se2 Ba3 Ba2 106.02(2) 4_666 2_655 ?
Se3 Ba3 Ba2 88.50(2) . 2_655 ?
Se4 Ba3 Ba2 88.11(2) 4_666 2_655 ?
Se3 Ba3 Ba2 112.913(19) 3_656 2_655 ?
Se4 Ba3 Ba2 172.30(2) 3_656 2_655 ?
Ba1 Ba3 Ba2 61.433(12) . 2_655 ?
Ba2 Ba3 Ba2 69.668(10) . 2_655 ?
F2 Ba3 Ba1 161.95(13) . 4_566 ?
F1 Ba3 Ba1 118.71(11) 3_766 4_566 ?
Se1 Ba3 Ba1 96.10(2) . 4_566 ?
Se2 Ba3 Ba1 84.58(2) 4_666 4_566 ?
Se3 Ba3 Ba1 116.64(2) . 4_566 ?
Se4 Ba3 Ba1 45.402(17) 4_666 4_566 ?
Se3 Ba3 Ba1 47.132(18) 3_656 4_566 ?
Se4 Ba3 Ba1 46.375(16) 3_656 4_566 ?
Ba1 Ba3 Ba1 133.774(17) . 4_566 ?
Ba2 Ba3 Ba1 160.607(15) . 4_566 ?
Ba2 Ba3 Ba1 125.952(14) 2_655 4_566 ?
Se1 Ge1 Se4 111.59(4) . . ?
Se1 Ge1 Se3 113.29(5) . . ?
Se4 Ge1 Se3 104.82(4) . . ?
Se1 Ge1 Se2 107.09(4) . . ?
Se4 Ge1 Se2 111.35(5) . . ?
Se3 Ge1 Se2 108.74(4) . . ?
Se1 Ge1 Ba1 171.06(4) . 2_645 ?
Se4 Ge1 Ba1 62.80(3) . 2_645 ?
Se3 Ge1 Ba1 63.70(3) . 2_645 ?
Se2 Ge1 Ba1 81.76(3) . 2_645 ?
Ge1 Se1 Ba3 86.61(3) . . ?
Ge1 Se1 Ba2 92.39(4) . 2_655 ?
Ba3 Se1 Ba2 89.46(2) . 2_655 ?
Ge1 Se1 Ba2 150.89(4) . 4_566 ?
Ba3 Se1 Ba2 94.83(3) . 4_566 ?
Ba2 Se1 Ba2 116.67(3) 2_655 4_566 ?
Ge1 Se1 Ba1 87.05(3) . 1_455 ?
Ba3 Se1 Ba1 153.72(3) . 1_455 ?
Ba2 Se1 Ba1 116.28(3) 2_655 1_455 ?
Ba2 Se1 Ba1 78.86(2) 4_566 1_455 ?
Ge1 Se2 Ba3 88.60(3) . 4_565 ?
Ge1 Se2 Ba2 90.78(4) . 2_655 ?
Ba3 Se2 Ba2 109.74(3) 4_565 2_655 ?
Ge1 Se2 Ba2 89.61(3) . . ?
Ba3 Se2 Ba2 147.73(3) 4_565 . ?
Ba2 Se2 Ba2 102.50(2) 2_655 . ?
Ge1 Se2 Ba1 126.64(4) . 4_565 ?
Ba3 Se2 Ba1 75.84(2) 4_565 4_565 ?
Ba2 Se2 Ba1 142.57(3) 2_655 4_565 ?
Ba2 Se2 Ba1 79.55(2) . 4_565 ?
Ge1 Se3 Ba2 90.26(3) . . ?
Ge1 Se3 Ba3 83.06(3) . . ?
Ba2 Se3 Ba3 83.72(2) . . ?
Ge1 Se3 Ba1 78.65(4) . 2_645 ?
Ba2 Se3 Ba1 83.55(3) . 2_645 ?
Ba3 Se3 Ba1 157.60(3) . 2_645 ?
Ge1 Se3 Ba3 89.37(3) . 3_656 ?
Ba2 Se3 Ba3 168.07(3) . 3_656 ?
Ba3 Se3 Ba3 108.07(3) . 3_656 ?
Ba1 Se3 Ba3 84.68(2) 2_645 3_656 ?
Ge1 Se4 Ba1 89.57(3) . 1_455 ?
Ge1 Se4 Ba1 79.44(3) . 2_645 ?
Ba1 Se4 Ba1 167.47(3) 1_455 2_645 ?
Ge1 Se4 Ba3 85.97(3) . 4_565 ?
Ba1 Se4 Ba3 86.77(2) 1_455 4_565 ?
Ba1 Se4 Ba3 86.47(3) 2_645 4_565 ?
Ge1 Se4 Ba2 169.00(4) . 1_455 ?
Ba1 Se4 Ba2 80.27(2) 1_455 1_455 ?
Ba1 Se4 Ba2 110.16(3) 2_645 1_455 ?
Ba3 Se4 Ba2 89.21(2) 4_565 1_455 ?
Ge1 Se4 Ba3 86.93(4) . 3_656 ?
Ba1 Se4 Ba3 101.90(3) 1_455 3_656 ?
Ba1 Se4 Ba3 83.65(2) 2_645 3_656 ?
Ba3 Se4 Ba3 168.74(3) 4_565 3_656 ?
Ba2 Se4 Ba3 99.24(2) 1_455 3_656 ?
Ba1 F1 Ba1 99.46(15) . 3_766 ?
Ba1 F1 Ba2 110.19(16) . 4_666 ?
Ba1 F1 Ba2 114.8(2) 3_766 4_666 ?
Ba1 F1 Ba3 119.2(2) . 3_766 ?
Ba1 F1 Ba3 99.06(14) 3_766 3_766 ?
Ba2 F1 Ba3 113.00(16) 4_666 3_766 ?
Ba3 F2 Ba2 127.46(18) . . ?
Ba3 F2 Ba1 109.78(19) . . ?
Ba2 F2 Ba1 121.0(2) . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.355



####################################################################### 
# 
# 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. 
# 
#######################################################################

data_2Ba2GeS3F2
_database_code_depnum_ccdc_archive 'CCDC 2321639'
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 F2 Ge S3'
_chemical_formula_weight         481.45

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.626(14)
_cell_length_b                   18.669(18)
_cell_length_c                   6.316(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1489(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1536
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      27.29

_exptl_crystal_description       bulk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.296
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    15.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans?'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9452
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.227
_diffrn_reflns_theta_max         27.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1747
_reflns_number_gt                924
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0362P)²+33.1614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1747
_refine_ls_number_parameters     79
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 -0.25192(10) 0.07892(5) -0.24448(10) 0.0103(3) Uani 1 1 d . U . . .
Ba2 Ba 0.00221(10) 0.07857(5) 0.25298(10) 0.0097(3) Uani 1 1 d . U . . .
Ge1 Ge 0.20937(15) 0.250000 0.3286(3) 0.0135(5) Uani 1 2 d S TU P . .
Ge2 Ge 0.04051(15) 0.250000 0.6686(3) 0.0144(5) Uani 1 2 d S TU P . .
S1 S 0.2606(4) 0.3539(2) 0.2262(6) 0.0203(10) Uani 1 1 d . U . . .
S2 S -0.0084(4) 0.3566(2) 0.7686(5) 0.0115(8) Uani 1 1 d . U . . .
S3 S 0.2211(4) 0.250000 0.6877(10) 0.0192(11) Uani 1 2 d S TU P . .
S4 S 0.0287(4) 0.250000 0.3059(10) 0.0179(10) Uani 1 2 d S TU P . .
F1 F -0.1251(6) 0.0014(3) 0.503(2) 0.0135(14) Uani 1 1 d . U . . .
F2 F -0.1238(6) 0.0010(3) 0.001(2) 0.0133(14) Uani 1 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 F1 2.664(9) 2_454 ?
Ba1 F2 2.673(9) . ?
Ba1 F1 2.685(9) 1_554 ?
Ba1 F2 2.695(10) 2_454 ?
Ba1 S3 3.232(3) 6_556 ?
Ba1 S1 3.295(5) 3_454 ?
Ba1 S2 3.303(6) 8_564 ?
Ba1 S2 3.458(6) 3_455 ?
Ba1 S1 3.509(5) 3_455 ?
Ba1 Ba2 4.311(4) 5 ?
Ba1 Ba2 4.316(4) 2_454 ?
Ba1 Ba1 4.319(3) 2_455 ?
Ba2 F1 2.649(10) 5_556 ?
Ba2 F2 2.673(9) 5 ?
Ba2 F1 2.673(10) . ?
Ba2 F2 2.675(10) . ?
Ba2 S4 3.235(3) . ?
Ba2 S2 3.292(5) 8_564 ?
Ba2 S1 3.304(6) 3_455 ?
Ba2 S2 3.477(5) 8_565 ?
Ba2 S1 3.502(6) 8_565 ?
Ba2 Ba2 4.283(4) 5_556 ?
Ge1 S1 2.144(5) . ?
Ge1 S1 2.144(5) 8_565 ?
Ge1 S3 2.273(7) . ?
Ge1 S4 2.285(6) . ?
Ge2 S2 2.178(4) . ?
Ge2 S2 2.178(4) 8_565 ?
Ge2 S3 2.284(6) . ?
Ge2 S4 2.295(7) . ?

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
F1 Ba1 F2 72.9(3) 2_454 . ?
F1 Ba1 F1 113.13(15) 2_454 1_554 ?
F2 Ba1 F1 72.0(4) . 1_554 ?
F1 Ba1 F2 72.4(4) 2_454 2_454 ?
F2 Ba1 F2 113.40(15) . 2_454 ?
F1 Ba1 F2 72.2(3) 1_554 2_454 ?
F1 Ba1 S3 115.4(2) 2_454 6_556 ?
F2 Ba1 S3 122.5(2) . 6_556 ?
F1 Ba1 S3 131.4(2) 1_554 6_556 ?
F2 Ba1 S3 123.48(19) 2_454 6_556 ?
F1 Ba1 S1 141.6(2) 2_454 3_454 ?
F2 Ba1 S1 135.6(2) . 3_454 ?
F1 Ba1 S1 68.1(2) 1_554 3_454 ?
F2 Ba1 S1 71.9(3) 2_454 3_454 ?
S3 Ba1 S1 74.41(14) 6_556 3_454 ?
F1 Ba1 S2 137.2(2) 2_454 8_564 ?
F2 Ba1 S2 67.69(19) . 8_564 ?
F1 Ba1 S2 69.88(19) 1_554 8_564 ?
F2 Ba1 S2 139.3(2) 2_454 8_564 ?
S3 Ba1 S2 74.65(12) 6_556 8_564 ?
S1 Ba1 S2 80.78(10) 3_454 8_564 ?
F1 Ba1 S2 71.08(18) 2_454 3_455 ?
F2 Ba1 S2 141.4(2) . 3_455 ?
F1 Ba1 S2 136.0(2) 1_554 3_455 ?
F2 Ba1 S2 67.73(17) 2_454 3_455 ?
S3 Ba1 S2 64.05(11) 6_556 3_455 ?
S1 Ba1 S2 82.62(10) 3_454 3_455 ?
S2 Ba1 S2 138.25(13) 8_564 3_455 ?
F1 Ba1 S1 71.4(3) 2_454 3_455 ?
F2 Ba1 S1 68.0(2) . 3_455 ?
F1 Ba1 S1 136.1(2) 1_554 3_455 ?
F2 Ba1 S1 141.2(3) 2_454 3_455 ?
S3 Ba1 S1 63.12(13) 6_556 3_455 ?
S1 Ba1 S1 136.31(16) 3_454 3_455 ?
S2 Ba1 S1 78.73(10) 8_564 3_455 ?
S2 Ba1 S1 87.64(10) 3_455 3_455 ?
F1 Ba1 Ba2 92.86(16) 2_454 5 ?
F2 Ba1 Ba2 36.2(2) . 5 ?
F1 Ba1 Ba2 35.8(2) 1_554 5 ?
F2 Ba1 Ba2 92.35(16) 2_454 5 ?
S3 Ba1 Ba2 138.79(11) 6_556 5 ?
S1 Ba1 Ba2 102.31(9) 3_454 5 ?
S2 Ba1 Ba2 64.40(10) 8_564 5 ?
S2 Ba1 Ba2 157.16(7) 3_455 5 ?
S1 Ba1 Ba2 102.86(9) 3_455 5 ?
F1 Ba1 Ba2 36.1(2) 2_454 2_454 ?
F2 Ba1 Ba2 94.27(17) . 2_454 ?
F1 Ba1 Ba2 93.86(17) 1_554 2_454 ?
F2 Ba1 Ba2 36.3(2) 2_454 2_454 ?
S3 Ba1 Ba2 126.62(11) 6_556 2_454 ?
S1 Ba1 Ba2 106.92(9) 3_454 2_454 ?
S2 Ba1 Ba2 158.41(8) 8_564 2_454 ?
S2 Ba1 Ba2 63.34(10) 3_455 2_454 ?
S1 Ba1 Ba2 106.26(9) 3_455 2_454 ?
Ba2 Ba1 Ba2 94.06(9) 5 2_454 ?
F1 Ba1 Ba1 36.31(19) 2_454 2_455 ?
F2 Ba1 Ba1 36.60(19) . 2_455 ?
F1 Ba1 Ba1 93.5(2) 1_554 2_455 ?
F2 Ba1 Ba1 93.7(2) 2_454 2_455 ?
S3 Ba1 Ba1 126.45(12) 6_556 2_455 ?
S1 Ba1 Ba1 159.13(9) 3_454 2_455 ?
S2 Ba1 Ba1 102.70(8) 8_564 2_455 ?
S2 Ba1 Ba1 106.27(7) 3_455 2_455 ?
S1 Ba1 Ba1 63.99(10) 3_455 2_455 ?
Ba2 Ba1 Ba1 62.34(5) 5 2_455 ?
Ba2 Ba1 Ba1 63.02(5) 2_454 2_455 ?
F1 Ba2 F2 72.6(4) 5_556 5 ?
F1 Ba2 F1 72.8(3) 5_556 . ?
F2 Ba2 F1 113.6(2) 5 . ?
F1 Ba2 F2 112.9(2) 5_556 . ?
F2 Ba2 F2 71.6(3) 5 . ?
F1 Ba2 F2 72.6(4) . . ?
F1 Ba2 S4 115.9(2) 5_556 . ?
F2 Ba2 S4 123.53(19) 5 . ?
F1 Ba2 S4 122.3(2) . . ?
F2 Ba2 S4 131.20(19) . . ?
F1 Ba2 S2 140.6(2) 5_556 8_564 ?
F2 Ba2 S2 70.7(2) 5 8_564 ?
F1 Ba2 S2 136.2(2) . 8_564 ?
F2 Ba2 S2 67.8(2) . 8_564 ?
S4 Ba2 S2 74.74(13) . 8_564 ?
F1 Ba2 S1 137.1(2) 5_556 3_455 ?
F2 Ba2 S1 140.0(2) 5 3_455 ?
F1 Ba2 S1 68.11(18) . 3_455 ?
F2 Ba2 S1 71.41(18) . 3_455 ?
S4 Ba2 S1 73.37(12) . 3_455 ?
S2 Ba2 S1 81.91(10) 8_564 3_455 ?
F1 Ba2 S2 70.9(2) 5_556 8_565 ?
F2 Ba2 S2 141.1(2) 5 8_565 ?
F1 Ba2 S2 67.2(2) . 8_565 ?
F2 Ba2 S2 136.2(2) . 8_565 ?
S4 Ba2 S2 64.08(13) . 8_565 ?
S2 Ba2 S2 137.81(14) 8_564 8_565 ?
S1 Ba2 S2 78.13(10) 3_455 8_565 ?
F1 Ba2 S1 71.7(2) 5_556 8_565 ?
F2 Ba2 S1 68.65(19) 5 8_565 ?
F1 Ba2 S1 141.5(2) . 8_565 ?
F2 Ba2 S1 136.1(2) . 8_565 ?
S4 Ba2 S1 63.40(12) . 8_565 ?
S2 Ba2 S1 81.99(9) 8_564 8_565 ?
S1 Ba2 S1 136.45(14) 3_455 8_565 ?
S2 Ba2 S1 87.47(10) 8_565 8_565 ?
F1 Ba2 Ba2 36.6(2) 5_556 5_556 ?
F2 Ba2 Ba2 93.7(2) 5 5_556 ?
F1 Ba2 Ba2 36.22(19) . 5_556 ?
F2 Ba2 Ba2 93.1(2) . 5_556 ?
S4 Ba2 Ba2 127.13(12) . 5_556 ?
S2 Ba2 Ba2 158.13(8) 8_564 5_556 ?
S1 Ba2 Ba2 102.73(9) 3_455 5_556 ?
S2 Ba2 Ba2 63.60(9) 8_565 5_556 ?
S1 Ba2 Ba2 107.10(8) 8_565 5_556 ?
F1 Ba2 Ba1 36.4(2) 5_556 5 ?
F2 Ba2 Ba1 36.2(2) 5 5 ?
F1 Ba2 Ba1 94.55(16) . 5 ?
F2 Ba2 Ba1 93.34(16) . 5 ?
S4 Ba2 Ba1 126.89(11) . 5 ?
S2 Ba2 Ba1 105.59(8) 8_564 5 ?
S1 Ba2 Ba1 159.41(8) 3_455 5 ?
S2 Ba2 Ba1 106.09(8) 8_565 5 ?
S1 Ba2 Ba1 64.13(10) 8_565 5 ?
Ba2 Ba2 Ba1 63.35(5) 5_556 5 ?
F1 Ba2 Ba1 92.45(17) 5_556 2_455 ?
F2 Ba2 Ba1 92.53(17) 5 2_455 ?
F1 Ba2 Ba1 35.9(2) . 2_455 ?
F2 Ba2 Ba1 36.7(2) . 2_455 ?
S4 Ba2 Ba1 138.52(11) . 2_455 ?
S2 Ba2 Ba1 102.94(8) 8_564 2_455 ?
S1 Ba2 Ba1 65.41(11) 3_455 2_455 ?
S2 Ba2 Ba1 101.85(8) 8_565 2_455 ?
S1 Ba2 Ba1 158.06(8) 8_565 2_455 ?
Ba2 Ba2 Ba1 61.39(5) 5_556 2_455 ?
Ba1 Ba2 Ba1 94.07(9) 5 2_455 ?
S1 Ge1 S1 129.5(3) . 8_565 ?
S1 Ge1 S3 106.34(13) . . ?
S1 Ge1 S3 106.34(13) 8_565 . ?
S1 Ge1 S4 106.39(16) . . ?
S1 Ge1 S4 106.39(16) 8_565 . ?
S3 Ge1 S4 97.3(2) . . ?
S2 Ge2 S2 132.1(2) . 8_565 ?
S2 Ge2 S3 105.54(15) . . ?
S2 Ge2 S3 105.53(15) 8_565 . ?
S2 Ge2 S4 105.73(11) . . ?
S2 Ge2 S4 105.73(11) 8_565 . ?
S3 Ge2 S4 96.7(2) . . ?
Ge1 S1 Ba1 127.49(18) . 3_554 ?
Ge1 S1 Ba2 127.7(2) . 3 ?
Ba1 S1 Ba2 86.31(11) 3_554 3 ?
Ge1 S1 Ba2 91.73(18) . 8_565 ?
Ba1 S1 Ba2 82.12(11) 3_554 8_565 ?
Ba2 S1 Ba2 136.13(14) 3 8_565 ?
Ge1 S1 Ba1 91.63(15) . 3 ?
Ba1 S1 Ba1 136.31(16) 3_554 3 ?
Ba2 S1 Ba1 82.40(10) 3 3 ?
Ba2 S1 Ba1 77.54(9) 8_565 3 ?
Ge2 S2 Ba2 126.43(15) . 8_566 ?
Ge2 S2 Ba1 126.14(18) . 8_566 ?
Ba2 S2 Ba1 85.83(9) 8_566 8_566 ?
Ge2 S2 Ba1 92.28(16) . 3 ?
Ba2 S2 Ba1 82.82(9) 8_566 3 ?
Ba1 S2 Ba1 138.07(13) 8_566 3 ?
Ge2 S2 Ba2 92.03(12) . 8_565 ?
Ba2 S2 Ba2 137.81(14) 8_566 8_565 ?
Ba1 S2 Ba2 83.43(9) 8_566 8_565 ?
Ba1 S2 Ba2 78.56(9) 3 8_565 ?
Ge1 S3 Ge2 83.2(2) . . ?
Ge1 S3 Ba1 96.76(11) . 3 ?
Ge2 S3 Ba1 96.37(10) . 3 ?
Ge1 S3 Ba1 96.76(11) . 6_656 ?
Ge2 S3 Ba1 96.37(9) . 6_656 ?
Ba1 S3 Ba1 162.4(2) 3 6_656 ?
Ge1 S4 Ge2 82.7(2) . . ?
Ge1 S4 Ba2 96.30(9) . 8_565 ?
Ge2 S4 Ba2 96.31(11) . 8_565 ?
Ge1 S4 Ba2 96.30(9) . . ?
Ge2 S4 Ba2 96.31(11) . . ?
Ba2 S4 Ba2 163.2(2) 8_565 . ?
Ba2 F1 Ba1 111.5(2) 5_556 2_455 ?
Ba2 F1 Ba2 107.2(3) 5_556 . ?
Ba1 F1 Ba2 108.0(4) 2_455 . ?
Ba2 F1 Ba1 107.8(4) 5_556 1_556 ?
Ba1 F1 Ba1 107.7(3) 2_455 1_556 ?
Ba2 F1 Ba1 114.8(2) . 1_556 ?
Ba2 F2 Ba1 107.5(4) 5 . ?
Ba2 F2 Ba2 108.4(3) 5 . ?
Ba1 F2 Ba2 114.2(2) . . ?
Ba2 F2 Ba1 112.6(2) 5 2_455 ?
Ba1 F2 Ba1 107.1(3) . 2_455 ?
Ba2 F2 Ba1 107.0(4) . 2_455 ?


_refine_diff_density_max         4.840
_refine_diff_density_min         -2.801
_refine_diff_density_rms         0.370



