# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_7538020502_pc
_database_code_depnum_ccdc_archive 'CCDC 2032088'
loop_
_audit_author_name
_audit_author_address
'Funahashi Shiro'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2021-03-21 downloaded from the CCDC.
;

_audit_creation_date             2020-09-04T20:01:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'Al0.34 Ba0.81 Eu0.19 N9.66 O0.34 Si6.66'
_chemical_formula_weight         477.082
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.8915(2)
_cell_length_b                   6.7059(2)
_cell_length_c                   9.6825(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2221(4)
_cell_angle_gamma                90
_cell_volume                     429.65(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8554
_cell_measurement_theta_min      3.0375
_cell_measurement_theta_max      35.6215

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       parallelohedra
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_F_000             450.7

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS Sheldrick 2001
;
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.779

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_number            8699
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         35.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_coverage         0.93
_reflns_number_total             3810
_reflns_number_gt                3768
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2011)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+0.0161P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3810
_refine_ls_number_parameters     180
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_restrained_S_all      1.1
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.078(9)
_refine_diff_density_max         0.571
_refine_diff_density_min         -1.53
_refine_diff_density_rms         0.168

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.01965(10) 1.09982(11) 0.83844(7) 0.01840(10) Uani 0.5922 1 d . . P .
.
Eu1 Eu -0.01965(10) 1.09982(11) 0.83844(7) 0.01840(10) Uani 0.1389 1 d . . P .
.
Ba2 Ba 0.0043(7) 1.1264(8) 0.8747(6) 0.0313(8) Uani 0.114 1 d . . P . .
Eu2 Eu 0.0043(7) 1.1264(8) 0.8747(6) 0.0313(8) Uani 0.0267 1 d . . P . .
Ba3 Ba -0.0332(7) 1.0929(7) 0.8060(5) 0.0299(13) Uiso 0.1039 1 d . . P . .
Eu3 Eu -0.0332(7) 1.0929(7) 0.8060(5) 0.0299(13) Uiso 0.0244 1 d . . P . .
Si1 Si 0.37941(8) 0.97375(9) 0.68305(6) 0.00402(10) Uani 0.9514 1 d . . P . .
Si2 Si -0.44106(8) 0.97396(9) 0.99436(6) 0.00394(10) Uani 0.9514 1 d . . P . .
Si3 Si 0.13025(9) 0.60482(8) 0.74035(7) 0.00413(10) Uani 0.9514 1 d . . P . .
Si4 Si -0.12893(9) 0.62467(9) 0.97397(7) 0.00384(10) Uani 0.9514 1 d . . P . .
Si5 Si 0.31693(9) 0.61818(8) 1.05100(7) 0.00315(10) Uani 0.9514 1 d . . P . .
Si6 Si -0.31261(9) 0.36645(9) 1.15945(7) 0.00312(9) Uani 0.9514 1 d . . P . .
Si7 Si 0.50478(9) 0.37173(8) 0.85482(7) 0.00317(9) Uani 0.9514 1 d . . P . .
Al1 Al 0.37941(8) 0.97375(9) 0.68305(6) 0.00402(10) Uani 0.0486 1 d . . P . .
Al2 Al -0.44106(8) 0.97396(9) 0.99436(6) 0.00394(10) Uani 0.0486 1 d . . P . .
Al3 Al 0.13025(9) 0.60482(8) 0.74035(7) 0.00413(10) Uani 0.0486 1 d . . P . .
Al4 Al -0.12893(9) 0.62467(9) 0.97397(7) 0.00384(10) Uani 0.0486 1 d . . P . .
Al5 Al 0.31693(9) 0.61818(8) 1.05100(7) 0.00315(10) Uani 0.0486 1 d . . P . .
Al6 Al -0.31261(9) 0.36645(9) 1.15945(7) 0.00312(9) Uani 0.0486 1 d . . P . .
Al7 Al 0.50478(9) 0.37173(8) 0.85482(7) 0.00317(9) Uani 0.0486 1 d . . P . .
N1 N -0.2345(3) 0.8421(3) 0.9976(2) 0.0092(3) Uani 0.966 1 d . . P . .
N2 N 0.5889(3) 0.8673(3) 0.64241(19) 0.0055(3) Uani 0.966 1 d . . P . .
N3 N -0.6581(3) 0.8697(3) 1.03157(19) 0.0052(3) Uani 0.966 1 d . . P . .
N4 N 0.4667(4) 1.1168(2) 0.8388(2) 0.0065(3) Uani 0.966 1 d . . P . .
N5 N 0.1819(3) 0.8338(3) 0.6845(2) 0.0081(3) Uani 0.966 1 d . . P . .
N6 N -0.2746(3) 0.4151(2) 0.99134(18) 0.0050(3) Uani 0.966 1 d . . P . .
N7 N 0.1002(3) 0.5803(3) 1.10447(19) 0.0060(3) Uani 0.966 1 d . . P . .
N8 N -0.0920(3) 0.3867(3) 1.29849(19) 0.0062(3) Uani 0.966 1 d . . P . .
N9 N 0.3068(2) 0.4985(3) 0.89264(17) 0.0058(2) Uani 0.966 1 d . . P . .
N10 N -0.4812(2) 0.5370(3) 1.19138(17) 0.0048(2) Uani 0.966 1 d . . P . .
O1 O -0.2345(3) 0.8421(3) 0.9976(2) 0.0092(3) Uani 0.034 1 d . . P . .
O2 O 0.5889(3) 0.8673(3) 0.64241(19) 0.0055(3) Uani 0.034 1 d . . P . .
O3 O -0.6581(3) 0.8697(3) 1.03157(19) 0.0052(3) Uani 0.034 1 d . . P . .
O4 O 0.4667(4) 1.1168(2) 0.8388(2) 0.0065(3) Uani 0.034 1 d . . P . .
O5 O 0.1819(3) 0.8338(3) 0.6845(2) 0.0081(3) Uani 0.034 1 d . . P . .
O6 O -0.2746(3) 0.4151(2) 0.99134(18) 0.0050(3) Uani 0.034 1 d . . P . .
O7 O 0.1002(3) 0.5803(3) 1.10447(19) 0.0060(3) Uani 0.034 1 d . . P . .
O8 O -0.0920(3) 0.3867(3) 1.29849(19) 0.0062(3) Uani 0.034 1 d . . P . .
O9 O 0.3068(2) 0.4985(3) 0.89264(17) 0.0058(2) Uani 0.034 1 d . . P . .
O10 O -0.4812(2) 0.5370(3) 1.19138(17) 0.0048(2) Uani 0.034 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N5 2.913(2) . ?
Ba1 N1 2.971(2) . ?
Ba1 N3 3.079(2) 1_655 ?
Ba1 N2 3.233(2) 1_455 ?
Ba1 N1 3.242(2) 2_574 ?
Ba1 N5 3.279(2) 2_575 ?
Ba1 N8 3.3069(19) 2_564 ?
Ba1 N6 3.3467(19) 1_565 ?
Ba1 N4 3.353(3) . ?
Ba2 Ba3 0.681(7) . ?
Ba2 N5 2.918(5) 2_575 ?
Ba2 N3 2.951(6) 1_655 ?
Ba2 N1 2.975(7) . ?
Ba2 N6 3.151(5) 1_565 ?
Ba2 N5 3.162(5) . ?
Ba2 N9 3.225(5) 1_565 ?
Ba2 N4 3.301(6) . ?
Ba3 N5 2.752(5) . ?
Ba3 N1 2.953(5) 2_574 ?
Ba3 N2 3.046(5) 1_455 ?
Ba3 N1 3.103(5) . ?
Ba3 N7 3.234(5) 2_574 ?
Ba3 N8 3.240(5) 2_564 ?
Ba3 N3 3.246(5) 1_655 ?
Ba3 Si1 3.469(5) . ?
Si1 N5 1.657(2) . ?
Si1 N4 1.7462(19) . ?
Si1 N2 1.751(2) . ?
Si1 N3 1.7630(19) 2_674 ?
Si1 Si2 2.5009(6) 2_674 ?
Si2 N1 1.669(2) . ?
Si2 N4 1.748(2) 1_455 ?
Si2 N2 1.7509(19) 2_475 ?
Si2 N3 1.777(2) . ?
Si3 N5 1.698(2) . ?
Si3 N8 1.775(2) 2_564 ?
Si3 N9 1.7780(17) . ?
Si3 N7 1.7782(18) 2_564 ?
Si4 N1 1.674(2) . ?
Si4 N7 1.7506(18) . ?
Si4 N6 1.7624(18) . ?
Si4 N8 1.7885(19) 2_564 ?
Si5 N3 1.711(2) 1_655 ?
Si5 N9 1.7149(17) . ?
Si5 N7 1.7304(19) . ?
Si5 N10 1.7386(16) 1_655 ?
Si6 N2 1.697(2) 2_465 ?
Si6 N10 1.7188(17) . ?
Si6 N8 1.7315(18) . ?
Si6 N6 1.7500(18) . ?
Si7 N10 1.7244(17) 2_664 ?
Si7 N4 1.7299(16) 1_545 ?
Si7 N9 1.7309(18) . ?
Si7 N6 1.7380(17) 1_655 ?

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
N5 Ba1 N1 106.68(5) . . ?
N5 Ba1 N3 65.38(5) . 1_655 ?
N1 Ba1 N3 80.18(6) . 1_655 ?
N5 Ba1 N2 80.98(6) . 1_455 ?
N1 Ba1 N2 64.46(5) . 1_455 ?
N3 Ba1 N2 121.04(5) 1_655 1_455 ?
N5 Ba1 N1 72.55(5) . 2_574 ?
N1 Ba1 N1 116.47(7) . 2_574 ?
N3 Ba1 N1 137.77(6) 1_655 2_574 ?
N2 Ba1 N1 52.50(5) 1_455 2_574 ?
N5 Ba1 N5 118.65(6) . 2_575 ?
N1 Ba1 N5 71.29(6) . 2_575 ?
N3 Ba1 N5 53.68(5) 1_655 2_575 ?
N2 Ba1 N5 135.32(5) 1_455 2_575 ?
N1 Ba1 N5 165.17(5) 2_574 2_575 ?
N5 Ba1 N8 54.13(5) . 2_564 ?
N1 Ba1 N8 53.56(5) . 2_564 ?
N3 Ba1 N8 69.31(5) 1_655 2_564 ?
N2 Ba1 N8 51.79(5) 1_455 2_564 ?
N1 Ba1 N8 89.33(6) 2_574 2_564 ?
N5 Ba1 N8 105.09(5) 2_575 2_564 ?
N5 Ba1 N6 175.70(6) . 1_565 ?
N1 Ba1 N6 74.86(5) . 1_565 ?
N3 Ba1 N6 118.92(5) 1_655 1_565 ?
N2 Ba1 N6 96.28(5) 1_455 1_565 ?
N1 Ba1 N6 103.16(5) 2_574 1_565 ?
N5 Ba1 N6 65.61(5) 2_575 1_565 ?
N8 Ba1 N6 126.46(5) 2_564 1_565 ?
N5 Ba1 N4 53.28(5) . . ?
N1 Ba1 N4 131.47(6) . . ?
N3 Ba1 N4 51.50(5) 1_655 . ?
N2 Ba1 N4 133.39(5) 1_455 . ?
N1 Ba1 N4 99.74(6) 2_574 . ?
N5 Ba1 N4 81.75(5) 2_575 . ?
N8 Ba1 N4 98.73(4) 2_564 . ?
N6 Ba1 N4 128.78(5) 1_565 . ?
Ba3 Ba2 N5 165.9(9) . 2_575 ?
Ba3 Ba2 N3 109.9(8) . 1_655 ?
N5 Ba2 N3 58.69(12) 2_575 1_655 ?
Ba3 Ba2 N1 94.5(7) . . ?
N5 Ba2 N1 76.56(17) 2_575 . ?
N3 Ba2 N1 82.25(17) 1_655 . ?
Ba3 Ba2 N6 116.7(8) . 1_565 ?
N5 Ba2 N6 72.42(12) 2_575 1_565 ?
N3 Ba2 N6 130.2(2) 1_655 1_565 ?
N1 Ba2 N6 77.84(15) . 1_565 ?
Ba3 Ba2 N5 47.9(7) . . ?
N5 Ba2 N5 122.42(18) 2_575 . ?
N3 Ba2 N5 63.90(11) 1_655 . ?
N1 Ba2 N5 100.52(14) . . ?
N6 Ba2 N5 164.57(17) 1_565 . ?
Ba3 Ba2 N9 111.8(8) . 1_565 ?
N5 Ba2 N9 78.16(10) 2_575 1_565 ?
N3 Ba2 N9 91.08(13) 1_655 1_565 ?
N1 Ba2 N9 153.61(19) . 1_565 ?
N6 Ba2 N9 87.44(12) 1_565 1_565 ?
N5 Ba2 N9 99.32(16) . 1_565 ?
Ba3 Ba2 N4 90.3(7) . . ?
N5 Ba2 N4 88.29(12) 2_575 . ?
N3 Ba2 N4 52.96(10) 1_655 . ?
N1 Ba2 N4 133.45(19) . . ?
N6 Ba2 N4 138.86(15) 1_565 . ?
N5 Ba2 N4 52.02(10) . . ?
N9 Ba2 N4 52.57(9) 1_565 . ?
Ba2 Ba3 N5 121.5(8) . . ?
Ba2 Ba3 N1 151.9(8) . 2_574 ?
N5 Ba3 N1 79.50(12) . 2_574 ?
Ba2 Ba3 N2 135.1(8) . 1_455 ?
N5 Ba3 N2 87.04(13) . 1_455 ?
N1 Ba3 N2 57.00(10) 2_574 1_455 ?
Ba2 Ba3 N1 72.9(7) . . ?
N5 Ba3 N1 107.31(15) . . ?
N1 Ba3 N1 121.48(17) 2_574 . ?
N2 Ba3 N1 65.26(11) 1_455 . ?
Ba2 Ba3 N7 105.8(8) . 2_574 ?
N5 Ba3 N7 83.80(13) . 2_574 ?
N1 Ba3 N7 54.70(9) 2_574 2_574 ?
N2 Ba3 N7 111.63(14) 1_455 2_574 ?
N1 Ba3 N7 167.90(18) . 2_574 ?
Ba2 Ba3 N8 111.1(8) . 2_564 ?
N5 Ba3 N8 56.13(10) . 2_564 ?
N1 Ba3 N8 95.93(13) 2_574 2_564 ?
N2 Ba3 N8 53.96(9) 1_455 2_564 ?
N1 Ba3 N8 53.23(9) . 2_564 ?
N7 Ba3 N8 135.56(14) 2_574 2_564 ?
Ba2 Ba3 N3 58.8(7) . 1_655 ?
N5 Ba3 N3 64.78(12) . 1_655 ?
N1 Ba3 N3 144.03(16) 2_574 1_655 ?
N2 Ba3 N3 121.69(15) 1_455 1_655 ?
N1 Ba3 N3 75.70(12) . 1_655 ?
N7 Ba3 N3 114.29(15) 2_574 1_655 ?
N8 Ba3 N3 68.20(11) 2_564 1_655 ?
Ba2 Ba3 Si1 106.7(7) . . ?
N5 Ba3 Si1 27.97(6) . . ?
N1 Ba3 Si1 83.42(11) 2_574 . ?
N2 Ba3 Si1 111.77(12) 1_455 . ?
N1 Ba3 Si1 128.80(16) . . ?
N7 Ba3 Si1 63.29(9) 2_574 . ?
N8 Ba3 Si1 82.71(11) 2_564 . ?
N3 Ba3 Si1 63.24(9) 1_655 . ?
N5 Si1 N4 112.92(12) . . ?
N5 Si1 N2 120.13(11) . . ?
N4 Si1 N2 108.14(11) . . ?
N5 Si1 N3 114.48(10) . 2_674 ?
N4 Si1 N3 109.05(10) . 2_674 ?
N2 Si1 N3 89.69(9) . 2_674 ?
N5 Si1 Si2 131.38(7) . 2_674 ?
N4 Si1 Si2 115.62(9) . 2_674 ?
N2 Si1 Si2 44.43(6) . 2_674 ?
N3 Si1 Si2 45.28(7) 2_674 2_674 ?
N5 Si1 Ba2 58.31(11) . 2_574 ?
N4 Si1 Ba2 148.69(12) . 2_574 ?
N2 Si1 Ba2 101.13(12) . 2_574 ?
N3 Si1 Ba2 59.47(10) 2_674 2_574 ?
Si2 Si1 Ba2 78.33(10) 2_674 2_574 ?
N5 Si1 Ba3 51.18(10) . . ?
N4 Si1 Ba3 72.22(11) . . ?
N2 Si1 Ba3 167.78(11) . . ?
N3 Si1 Ba3 101.80(10) 2_674 . ?
Si2 Si1 Ba3 147.01(8) 2_674 . ?
Ba2 Si1 Ba3 81.55(13) 2_574 . ?
N1 Si2 N4 114.16(12) . 1_455 ?
N1 Si2 N2 113.72(11) . 2_475 ?
N4 Si2 N2 107.67(9) 1_455 2_475 ?
N1 Si2 N3 123.35(11) . . ?
N4 Si2 N3 105.44(11) 1_455 . ?
N2 Si2 N3 89.24(9) 2_475 . ?
N1 Si2 Si1 130.87(8) . 2_475 ?
N4 Si2 Si1 114.69(8) 1_455 2_475 ?
N2 Si2 Si1 44.43(7) 2_475 2_475 ?
N3 Si2 Si1 44.83(6) . 2_475 ?
N1 Si2 Ba3 56.34(11) . 2_575 ?
N4 Si2 Ba3 144.79(11) 1_455 2_575 ?
N2 Si2 Ba3 59.60(10) 2_475 2_575 ?
N3 Si2 Ba3 106.92(9) . 2_575 ?
Si1 Si2 Ba3 80.31(8) 2_475 2_575 ?
N1 Si2 Ba2 51.43(12) . . ?
N4 Si2 Ba2 73.36(13) 1_455 . ?
N2 Si2 Ba2 99.75(9) 2_475 . ?
N3 Si2 Ba2 170.89(9) . . ?
Si1 Si2 Ba2 144.09(7) 2_475 . ?
Ba3 Si2 Ba2 76.80(10) 2_575 . ?
N1 Si2 Ba1 50.95(8) . . ?
N4 Si2 Ba1 70.34(9) 1_455 . ?
N2 Si2 Ba1 105.49(7) 2_475 . ?
N3 Si2 Ba1 165.27(7) . . ?
Si1 Si2 Ba1 149.90(2) 2_475 . ?
Ba3 Si2 Ba1 81.40(8) 2_575 . ?
Ba2 Si2 Ba1 5.97(6) . . ?
N1 Si2 Ba1 58.30(8) . 2_575 ?
N4 Si2 Ba1 146.48(8) 1_455 2_575 ?
N2 Si2 Ba1 58.25(7) 2_475 2_575 ?
N3 Si2 Ba1 104.60(6) . 2_575 ?
Si1 Si2 Ba1 77.889(19) 2_475 2_575 ?
Ba3 Si2 Ba1 2.50(8) 2_575 2_575 ?
Ba2 Si2 Ba1 79.23(8) . 2_575 ?
Ba1 Si2 Ba1 83.87(2) . 2_575 ?
N1 Si2 Ba2 157.78(10) . 1_455 ?
N4 Si2 Ba2 59.91(13) 1_455 1_455 ?
N2 Si2 Ba2 87.97(9) 2_475 1_455 ?
N3 Si2 Ba2 48.51(11) . 1_455 ?
Si1 Si2 Ba2 61.68(9) 2_475 1_455 ?
Ba3 Si2 Ba2 141.74(11) 2_575 1_455 ?
Ba2 Si2 Ba2 132.65(17) . 1_455 ?
Ba1 Si2 Ba2 130.19(10) . 1_455 ?
Ba1 Si2 Ba2 139.40(8) 2_575 1_455 ?
N5 Si3 N8 110.38(9) . 2_564 ?
N5 Si3 N9 118.09(10) . . ?
N8 Si3 N9 101.61(8) 2_564 . ?
N5 Si3 N7 112.77(9) . 2_564 ?
N8 Si3 N7 108.96(8) 2_564 2_564 ?
N9 Si3 N7 104.17(8) . 2_564 ?
N5 Si3 Ba3 48.19(11) . . ?
N8 Si3 Ba3 64.63(10) 2_564 . ?
N9 Si3 Ba3 113.35(10) . . ?
N7 Si3 Ba3 142.48(9) 2_564 . ?
N5 Si3 Ba2 176.62(11) . 1_545 ?
N8 Si3 Ba2 66.64(10) 2_564 1_545 ?
N9 Si3 Ba2 61.87(9) . 1_545 ?
N7 Si3 Ba2 70.17(10) 2_564 1_545 ?
Ba3 Si3 Ba2 128.46(11) . 1_545 ?
N5 Si3 Ba1 50.60(7) . . ?
N8 Si3 Ba1 63.88(6) 2_564 . ?
N9 Si3 Ba1 108.92(6) . . ?
N7 Si3 Ba1 146.90(6) 2_564 . ?
Ba3 Si3 Ba1 4.53(7) . . ?
Ba2 Si3 Ba1 126.03(8) 1_545 . ?
N5 Si3 Ba3 171.29(10) . 1_545 ?
N8 Si3 Ba3 69.28(9) 2_564 1_545 ?
N9 Si3 Ba3 70.01(10) . 1_545 ?
N7 Si3 Ba3 60.30(9) 2_564 1_545 ?
Ba3 Si3 Ba3 133.50(14) . 1_545 ?
Ba2 Si3 Ba3 10.54(10) 1_545 1_545 ?
Ba1 Si3 Ba3 131.89(7) . 1_545 ?
N5 Si3 Ba1 175.49(7) . 1_545 ?
N8 Si3 Ba1 67.93(6) 2_564 1_545 ?
N9 Si3 Ba1 66.41(6) . 1_545 ?
N7 Si3 Ba1 64.70(6) 2_564 1_545 ?
Ba3 Si3 Ba1 131.35(8) . 1_545 ?
Ba2 Si3 Ba1 5.86(7) 1_545 1_545 ?
Ba1 Si3 Ba1 129.35(3) . 1_545 ?
Ba3 Si3 Ba1 4.68(6) 1_545 1_545 ?
N1 Si4 N7 112.88(10) . . ?
N1 Si4 N6 113.64(10) . . ?
N7 Si4 N6 102.62(8) . . ?
N1 Si4 N8 110.45(9) . 2_564 ?
N7 Si4 N8 109.84(9) . 2_564 ?
N6 Si4 N8 107.01(8) . 2_564 ?
N1 Si4 Ba1 54.73(8) . . ?
N7 Si4 Ba1 100.08(6) . . ?
N6 Si4 Ba1 157.25(6) . . ?
N8 Si4 Ba1 65.94(6) 2_564 . ?
N1 Si4 Ba3 53.34(10) . 2_575 ?
N7 Si4 Ba3 62.96(10) . 2_575 ?
N6 Si4 Ba3 107.40(9) . 2_575 ?
N8 Si4 Ba3 145.58(9) 2_564 2_575 ?
Ba1 Si4 Ba3 81.75(7) . 2_575 ?
N1 Si4 Ba2 168.74(10) . 1_545 ?
N7 Si4 Ba2 78.02(9) . 1_545 ?
N6 Si4 Ba2 59.26(11) . 1_545 ?
N8 Si4 Ba2 66.38(11) 2_564 1_545 ?
Ba1 Si4 Ba2 128.13(10) . 1_545 ?
Ba3 Si4 Ba2 135.35(11) 2_575 1_545 ?
N1 Si4 Ba3 56.99(10) . . ?
N7 Si4 Ba3 103.13(10) . . ?
N6 Si4 Ba3 154.16(10) . . ?
N8 Si4 Ba3 61.70(8) 2_564 . ?
Ba1 Si4 Ba3 4.65(6) . . ?
Ba3 Si4 Ba3 86.30(5) 2_575 . ?
Ba2 Si4 Ba3 124.98(12) 1_545 . ?
N3 Si5 N9 110.08(9) 1_655 . ?
N3 Si5 N7 107.42(10) 1_655 . ?
N9 Si5 N7 112.08(9) . . ?
N3 Si5 N10 108.17(9) 1_655 1_655 ?
N9 Si5 N10 112.09(8) . 1_655 ?
N7 Si5 N10 106.79(8) . 1_655 ?
N2 Si6 N10 111.08(10) 2_465 . ?
N2 Si6 N8 112.85(9) 2_465 . ?
N10 Si6 N8 107.38(9) . . ?
N2 Si6 N6 103.96(9) 2_465 . ?
N10 Si6 N6 109.14(9) . . ?
N8 Si6 N6 112.43(9) . . ?
N2 Si6 Ba3 54.53(10) 2_465 2_565 ?
N10 Si6 Ba3 142.24(9) . 2_565 ?
N8 Si6 Ba3 61.13(9) . 2_565 ?
N6 Si6 Ba3 108.35(9) . 2_565 ?
N10 Si7 N4 108.33(10) 2_664 1_545 ?
N10 Si7 N9 105.62(9) 2_664 . ?
N4 Si7 N9 113.29(11) 1_545 . ?
N10 Si7 N6 112.17(8) 2_664 1_655 ?
N4 Si7 N6 108.18(10) 1_545 1_655 ?
N9 Si7 N6 109.31(8) . 1_655 ?
N10 Si7 Ba2 85.27(11) 2_664 1_645 ?
N4 Si7 Ba2 71.76(12) 1_545 1_645 ?
N9 Si7 Ba2 164.88(9) . 1_645 ?
N6 Si7 Ba2 56.08(9) 1_655 1_645 ?
N10 Si7 Ba1 82.06(6) 2_664 1_645 ?
N4 Si7 Ba1 68.43(9) 1_545 1_645 ?
N9 Si7 Ba1 170.49(6) . 1_645 ?
N6 Si7 Ba1 61.93(6) 1_655 1_645 ?
Ba2 Si7 Ba1 5.86(6) 1_645 1_645 ?
N10 Si7 Ba3 78.40(9) 2_664 1_645 ?
N4 Si7 Ba3 67.50(11) 1_545 1_645 ?
N9 Si7 Ba3 175.03(9) . 1_645 ?
N6 Si7 Ba3 66.11(9) 1_655 1_645 ?
Ba2 Si7 Ba3 10.23(10) 1_645 1_645 ?
Ba1 Si7 Ba3 4.54(6) 1_645 1_645 ?
Si2 N1 Si4 149.36(15) . . ?
Si2 N1 Ba3 95.61(13) . 2_575 ?
Si4 N1 Ba3 99.63(13) . 2_575 ?
Si2 N1 Ba1 103.20(10) . . ?
Si4 N1 Ba1 97.90(9) . . ?
Ba3 N1 Ba1 106.09(11) 2_575 . ?
Si2 N1 Ba2 102.56(14) . . ?
Si4 N1 Ba2 101.16(14) . . ?
Ba3 N1 Ba2 98.84(14) 2_575 . ?
Ba1 N1 Ba2 7.47(8) . . ?
Si2 N1 Ba3 102.90(13) . . ?
Si4 N1 Ba3 96.12(12) . . ?
Ba3 N1 Ba3 111.24(14) 2_575 . ?
Ba1 N1 Ba3 5.19(8) . . ?
Ba2 N1 Ba3 12.63(13) . . ?
Si2 N1 Ba1 95.73(9) . 2_575 ?
Si4 N1 Ba1 98.70(9) . 2_575 ?
Ba3 N1 Ba1 1.83(9) 2_575 2_575 ?
Ba1 N1 Ba1 107.82(7) . 2_575 ?
Ba2 N1 Ba1 100.59(10) . 2_575 ?
Ba3 N1 Ba1 112.96(10) . 2_575 ?
Si6 N2 Si2 126.41(12) 2_664 2_674 ?
Si6 N2 Si1 133.40(13) 2_664 . ?
Si2 N2 Si1 91.14(9) 2_674 . ?
Si6 N2 Ba3 98.48(12) 2_664 1_655 ?
Si2 N2 Ba3 90.68(12) 2_674 1_655 ?
Si1 N2 Ba3 108.63(12) . 1_655 ?
Si6 N2 Ba1 98.22(8) 2_664 1_655 ?
Si2 N2 Ba1 94.33(8) 2_674 1_655 ?
Si1 N2 Ba1 106.05(8) . 1_655 ?
Ba3 N2 Ba1 4.40(8) 1_655 1_655 ?
Si5 N3 Si1 119.43(11) 1_455 2_475 ?
Si5 N3 Si2 121.75(12) 1_455 . ?
Si1 N3 Si2 89.89(9) 2_475 . ?
Si5 N3 Ba2 122.87(13) 1_455 1_455 ?
Si1 N3 Ba2 89.55(12) 2_475 1_455 ?
Si2 N3 Ba2 104.68(14) . 1_455 ?
Si5 N3 Ba1 118.15(9) 1_455 1_455 ?
Si1 N3 Ba1 96.46(8) 2_475 1_455 ?
Si2 N3 Ba1 105.30(8) . 1_455 ?
Ba2 N3 Ba1 6.95(8) 1_455 1_455 ?
Si5 N3 Ba3 116.29(12) 1_455 1_455 ?
Si1 N3 Ba3 100.91(11) 2_475 1_455 ?
Si2 N3 Ba3 103.85(11) . 1_455 ?
Ba2 N3 Ba3 11.38(13) 1_455 1_455 ?
Ba1 N3 Ba3 4.63(7) 1_455 1_455 ?
Si7 N4 Si1 128.86(12) 1_565 . ?
Si7 N4 Si2 117.04(11) 1_565 1_655 ?
Si1 N4 Si2 113.43(8) . 1_655 ?
Si7 N4 Ba2 95.63(12) 1_565 . ?
Si1 N4 Ba2 89.53(12) . . ?
Si2 N4 Ba2 92.82(15) 1_655 . ?
Si7 N4 Ba1 99.22(10) 1_565 . ?
Si1 N4 Ba1 82.95(9) . . ?
Si2 N4 Ba1 96.03(10) 1_655 . ?
Ba2 N4 Ba1 6.61(7) . . ?
Si1 N5 Si3 139.51(13) . . ?
Si1 N5 Ba3 100.84(13) . . ?
Si3 N5 Ba3 104.42(14) . . ?
Si1 N5 Ba1 99.67(9) . . ?
Si3 N5 Ba1 102.63(9) . . ?
Ba3 N5 Ba1 5.23(10) . . ?
Si1 N5 Ba2 92.81(13) . 2_574 ?
Si3 N5 Ba2 110.18(14) . 2_574 ?
Ba3 N5 Ba2 105.10(17) . 2_574 ?
Ba1 N5 Ba2 110.30(13) . 2_574 ?
Si1 N5 Ba2 96.10(13) . . ?
Si3 N5 Ba2 103.07(14) . . ?
Ba3 N5 Ba2 10.57(15) . . ?
Ba1 N5 Ba2 5.61(8) . . ?
Ba2 N5 Ba2 115.00(12) 2_574 . ?
Si1 N5 Ba1 91.65(8) . 2_574 ?
Si3 N5 Ba1 112.41(9) . 2_574 ?
Ba3 N5 Ba1 103.08(11) . 2_574 ?
Ba1 N5 Ba1 108.26(6) . 2_574 ?
Ba2 N5 Ba1 2.58(11) 2_574 2_574 ?
Ba2 N5 Ba1 112.87(12) . 2_574 ?
Si7 N6 Si6 110.47(10) 1_455 . ?
Si7 N6 Si4 117.47(9) 1_455 . ?
Si6 N6 Si4 118.33(10) . . ?
Si7 N6 Ba2 96.68(10) 1_455 1_545 ?
Si6 N6 Ba2 118.93(14) . 1_545 ?
Si4 N6 Ba2 92.01(12) . 1_545 ?
Si7 N6 Ba1 90.79(7) 1_455 1_545 ?
Si6 N6 Ba1 121.82(8) . 1_545 ?
Si4 N6 Ba1 94.49(7) . 1_545 ?
Ba2 N6 Ba1 5.90(8) 1_545 1_545 ?
Si5 N7 Si4 116.04(10) . . ?
Si5 N7 Si3 113.09(10) . 2_565 ?
Si4 N7 Si3 123.21(10) . 2_565 ?
Si5 N7 Ba3 119.70(12) . 2_575 ?
Si4 N7 Ba3 88.22(11) . 2_575 ?
Si3 N7 Ba3 91.17(10) 2_565 2_575 ?
Si6 N8 Si3 113.83(10) . 2_565 ?
Si6 N8 Si4 114.11(10) . 2_565 ?
Si3 N8 Si4 131.85(10) 2_565 2_565 ?
Si6 N8 Ba3 90.96(11) . 2_565 ?
Si3 N8 Ba3 85.71(11) 2_565 2_565 ?
Si4 N8 Ba3 89.22(10) 2_565 2_565 ?
Si6 N8 Ba1 94.85(7) . 2_565 ?
Si3 N8 Ba1 87.32(7) 2_565 2_565 ?
Si4 N8 Ba1 84.47(6) 2_565 2_565 ?
Ba3 N8 Ba1 5.21(8) 2_565 2_565 ?
Si5 N9 Si7 125.56(10) . . ?
Si5 N9 Si3 113.65(10) . . ?
Si7 N9 Si3 114.76(9) . . ?
Si5 N9 Ba2 105.93(13) . 1_545 ?
Si7 N9 Ba2 98.31(12) . 1_545 ?
Si3 N9 Ba2 89.04(12) . 1_545 ?
Si6 N10 Si7 127.97(10) . 2_465 ?
Si6 N10 Si5 120.08(9) . 1_455 ?
Si7 N10 Si5 111.63(9) 2_465 1_455 ?

