# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_xin
_database_code_depnum_ccdc_archive 'CCDC 1856091'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         '0.33(C18 Ba6 Mg3 N18 O18)'
_chemical_formula_sum            'C6 Ba2 Mg N6 O6'
_chemical_formula_weight         551.06
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ba -0.15704 2.40393 20.33610 19.29700 10.88800 2.69590 3.21600 0.27560 20.20730
167.20200 2.77309989929
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3

_symmetry_Int_Tables_number      148
_cell_length_a                   6.9794(3)
_cell_length_b                   6.9794(3)
_cell_length_c                   16.9761(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     716.15(7)
_cell_formula_units_Z            3

_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5710
_cell_measurement_theta_min      3.578
_cell_measurement_theta_max      31.037
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2

_exptl_absorpt_coefficient_mu    8.312
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3215
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    3.8330
_exptl_crystal_F_000             749.5236
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5151
_diffrn_reflns_theta_full        26.3516
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.58
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -20
_reflns_number_gt                310
_reflns_number_total             326
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5367
_refine_diff_density_min         -0.7599
_refine_diff_density_rms         0.1663
_refine_ls_d_res_high            0.8006
_refine_ls_d_res_low             5.6942
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.2629
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.2629
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0474
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba1 Ba 0.0 0.0 0.78343(2) 0.0136(2) Uani 1.000000 3 S T P
Mg2 Mg 0.333333333333 0.666666666667 0.666666666667 0.0103(7) Uani 1.000020 6 S
T P
O1 O 0.3584(5) 0.4419(5) 0.74531(15) 0.0139(6) Uani 1.000000 1 . . .
N1 N 0.4463(6) 0.1734(6) 0.74370(19) 0.0141(8) Uani 1.000000 1 . . .
C1 C 0.5111(6) 0.3904(7) 0.7437(2) 0.0094(8) Uani 1.000000 1 . . .


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 O1 2.872(3) 10_556 ?
Ba1 O1 2.911(3) 2 ?
Ba1 O1 2.872(3) 11_446 ?
Ba1 O1 2.911(3) 3 ?
Ba1 O1 2.911(3) . ?
Ba1 O1 2.872(3) 12_546 ?
Ba1 N1 2.802(3) 3 ?
Ba1 N1 2.802(3) . ?
Ba1 N1 2.802(3) 2 ?
Ba1 C1 3.299(4) 2 ?
Ba1 C1 3.299(4) . ?
Ba1 C1 3.299(4) 3 ?
Mg2 O1 2.133(3) 17_456 ?
Mg2 O1 2.133(3) 16_566 ?
Mg2 O1 2.133(3) . ?
Mg2 O1 2.133(3) 18_556 ?
Mg2 O1 2.133(3) 3_565 ?
Mg2 O1 2.133(3) 2_665 ?
O1 C1 1.284(5) . ?
N1 C1 1.346(5) . ?
N1 C1 1.362(5) 2_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
O1 Ba1 O1 115.21(4) . 2 ?
O1 Ba1 O1 86.72(11) 12_546 . ?
O1 Ba1 O1 60.20(9) 11_446 10_556 ?
O1 Ba1 O1 138.05(6) 12_546 2 ?
O1 Ba1 O1 86.72(10) 3 11_446 ?
O1 Ba1 O1 81.79(8) 11_446 2 ?
O1 Ba1 O1 115.21(4) 3 . ?
O1 Ba1 O1 81.79(8) . 10_556 ?
O1 Ba1 O1 138.05(6) 3 10_556 ?
O1 Ba1 O1 60.20(9) 12_546 10_556 ?
O1 Ba1 O1 115.21(4) 3 2 ?
O1 Ba1 O1 60.20(9) 12_546 11_446 ?
N1 Ba1 O1 150.53(9) . 2 ?
N1 Ba1 O1 108.57(9) 2 11_446 ?
N1 Ba1 O1 150.53(9) 2 3 ?
N1 Ba1 O1 46.22(9) . . ?
N1 Ba1 O1 70.17(9) 3 2 ?
N1 Ba1 O1 108.57(9) . 10_556 ?
N1 Ba1 O1 127.61(9) . 11_446 ?
N1 Ba1 O1 127.61(9) 3 10_556 ?
N1 Ba1 O1 70.12(9) . 12_546 ?
N1 Ba1 O1 127.61(9) 2 12_546 ?
N1 Ba1 O1 46.22(9) 2 2 ?
N1 Ba1 O1 108.57(9) 3 12_546 ?
N1 Ba1 O1 70.12(9) 3 11_446 ?
N1 Ba1 O1 150.53(9) 3 . ?
N1 Ba1 O1 70.17(9) . 3 ?
N1 Ba1 O1 70.12(9) 2 10_556 ?
N1 Ba1 O1 70.17(9) 2 . ?
N1 Ba1 O1 46.22(9) 3 3 ?
N1 Ba1 N1 114.40(5) 3 . ?
N1 Ba1 N1 114.40(5) 3 2 ?
N1 Ba1 N1 114.40(5) 2 . ?
C1 Ba1 O1 92.96(9) 2 11_446 ?
C1 Ba1 O1 75.15(8) 2 10_556 ?
C1 Ba1 O1 75.15(8) 3 11_446 ?
C1 Ba1 O1 22.78(9) 3 3 ?
C1 Ba1 O1 22.78(9) 2 2 ?
C1 Ba1 O1 92.96(9) . 10_556 ?
C1 Ba1 O1 92.96(9) 3 12_546 ?
C1 Ba1 O1 134.84(8) . 11_446 ?
C1 Ba1 O1 136.03(8) 3 . ?
C1 Ba1 O1 93.78(9) 3 2 ?
C1 Ba1 O1 93.78(9) 2 . ?
C1 Ba1 O1 136.03(8) . 2 ?
C1 Ba1 O1 75.15(8) . 12_546 ?
C1 Ba1 O1 22.78(9) . . ?
C1 Ba1 O1 136.03(8) 2 3 ?
C1 Ba1 O1 93.78(9) . 3 ?
C1 Ba1 O1 134.84(8) 3 10_556 ?
C1 Ba1 O1 134.84(8) 2 12_546 ?
C1 Ba1 N1 92.61(10) 2 3 ?
C1 Ba1 N1 92.61(10) 3 . ?
C1 Ba1 N1 23.75(10) . . ?
C1 Ba1 N1 92.61(10) . 2 ?
C1 Ba1 N1 23.75(10) 3 3 ?
C1 Ba1 N1 136.22(10) 3 2 ?
C1 Ba1 N1 136.22(10) . 3 ?
C1 Ba1 N1 136.22(10) 2 . ?
C1 Ba1 N1 23.75(10) 2 2 ?
C1 Ba1 C1 115.92(4) 3 2 ?
C1 Ba1 C1 115.92(4) 3 . ?
C1 Ba1 C1 115.92(4) . 2 ?
O1 Mg2 O1 180.0 2_665 17_456 ?
O1 Mg2 O1 95.03(11) 18_556 . ?
O1 Mg2 O1 95.03(11) 18_556 2_665 ?
O1 Mg2 O1 84.97(11) 18_556 17_456 ?
O1 Mg2 O1 84.97(11) 2_665 . ?
O1 Mg2 O1 84.97(11) 16_566 17_456 ?
O1 Mg2 O1 95.03(11) 3_565 17_456 ?
O1 Mg2 O1 95.03(11) . 17_456 ?
O1 Mg2 O1 84.97(11) 3_565 . ?
O1 Mg2 O1 84.97(11) 18_556 16_566 ?
O1 Mg2 O1 84.97(11) 3_565 2_665 ?
O1 Mg2 O1 180.0 18_556 3_565 ?
O1 Mg2 O1 180.0 16_566 . ?
O1 Mg2 O1 95.03(11) 16_566 2_665 ?
O1 Mg2 O1 95.03(11) 16_566 3_565 ?
Mg2 O1 Ba1 125.13(12) 18_556 3 ?
Mg2 O1 Ba1 93.37(10) 18_556 12_556 ?
C1 O1 Ba1 95.9(2) . 3 ?
C1 O1 Ba1 117.2(2) . 12_556 ?
C1 O1 Mg2 125.2(2) . 18_556 ?
C1 N1 Ba1 141.6(3) 2_655 . ?
C1 N1 Ba1 99.3(2) . . ?
O1 C1 Ba1 61.4(2) . 3 ?
N1 C1 Ba1 56.9(2) . 3 ?
N1 C1 Ba1 168.2(2) 3_665 3 ?
N1 C1 O1 117.1(4) . . ?
N1 C1 O1 119.5(4) 3_665 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1856724'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         '0.33(Ba6 C18 Ca3 N18 O18)'
_chemical_formula_sum            'Ba2 C6 Ca N6 O6'
_chemical_formula_weight         566.84
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ca 0.23320 0.31634 8.62660 7.38730 1.58990 1.02110 10.44210 0.65990 85.74840
178.43700 1.37510001659
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ba -0.15704 2.40393 20.33610 19.29700 10.88800 2.69590 3.21600 0.27560 20.20730
167.20200 2.77309989929
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3

_symmetry_Int_Tables_number      148
_cell_length_a                   7.0610(6)
_cell_length_b                   7.0610(6)
_cell_length_c                   17.976(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     776.18(14)
_cell_formula_units_Z            3

_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5710
_cell_measurement_theta_min      3.578
_cell_measurement_theta_max      31.037
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2

_exptl_absorpt_coefficient_mu    8.104
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3215
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    3.6378
_exptl_crystal_F_000             774.1218
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2433
_diffrn_reflns_theta_full        26.2787
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         3.40
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                349
_reflns_number_total             356
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.9939
_refine_diff_density_min         -0.8521
_refine_diff_density_rms         0.1175
_refine_ls_d_res_high            0.8027
_refine_ls_d_res_low             5.9921
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0360
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.0360
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+5.7428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0367
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba1 Ba 0.333333333333 0.666666666667 0.453585(17) 0.01461(16) Uani 1.000000 3 S
T P
Ca1 Ca 0.666666666667 0.333333333333 0.333333333333 0.0121(3) Uani 1.000020 6 S
T P
O1 O 0.6836(3) 0.5939(3) 0.41897(12) 0.0160(5) Uani 1.000000 1 . . .
N0aa N 1.0488(4) 0.8336(4) 0.41401(15) 0.0143(5) Uani 1.000000 1 . . .
C1 C 0.8408(5) 0.7942(5) 0.41530(16) 0.0123(6) Uani 1.000000 1 . . .


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 O1 2.835(2) . ?
Ba1 O1 2.835(2) 3_565 ?
Ba1 O1 2.835(2) 2_665 ?
Ba1 O1 2.903(2) 4_666 ?
Ba1 O1 2.903(2) 5_566 ?
Ba1 O1 2.903(2) 6_556 ?
Ba1 N0aa 2.881(2) 2_655 ?
Ba1 N0aa 2.881(2) 1_455 ?
Ba1 N0aa 2.881(2) 3_675 ?
Ba1 C1 3.301(3) . ?
Ba1 C1 3.301(3) 2_665 ?
Ba1 C1 3.301(3) 3_565 ?
Ca1 O1 2.356(2) . ?
Ca1 O1 2.356(2) 11 ?
Ca1 O1 2.356(2) 2_655 ?
Ca1 O1 2.356(2) 12_545 ?
Ca1 O1 2.356(2) 10_655 ?
Ca1 O1 2.356(2) 3_665 ?
O1 C1 1.291(4) . ?
N0aa C1 1.351(4) . ?
N0aa C1 1.351(4) 2_765 ?

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
O1 Ba1 O1 115.32(3) 2_665 . ?
O1 Ba1 O1 85.92(8) 6_556 2_665 ?
O1 Ba1 O1 64.28(7) 5_566 4_666 ?
O1 Ba1 O1 140.29(5) 6_556 . ?
O1 Ba1 O1 140.29(5) 3_565 5_566 ?
O1 Ba1 O1 85.92(8) 5_566 . ?
O1 Ba1 O1 115.32(3) 3_565 2_665 ?
O1 Ba1 O1 140.29(5) 2_665 4_666 ?
O1 Ba1 O1 85.92(8) 3_565 4_666 ?
O1 Ba1 O1 64.28(7) 6_556 4_666 ?
O1 Ba1 O1 115.32(3) 3_565 . ?
O1 Ba1 O1 64.28(7) 6_556 5_566 ?
N0aa Ba1 O1 150.44(7) 1_455 . ?
N0aa Ba1 O1 129.65(7) 2_655 5_566 ?
N0aa Ba1 O1 46.44(7) 2_655 3_565 ?
N0aa Ba1 O1 46.44(7) 1_455 2_665 ?
N0aa Ba1 O1 46.44(7) 3_675 . ?
N0aa Ba1 O1 129.65(7) 1_455 4_666 ?
N0aa Ba1 O1 108.50(7) 1_455 5_566 ?
N0aa Ba1 O1 108.50(7) 3_675 4_666 ?
N0aa Ba1 O1 68.23(7) 1_455 6_556 ?
N0aa Ba1 O1 108.50(7) 2_655 6_556 ?
N0aa Ba1 O1 69.92(7) 2_655 . ?
N0aa Ba1 O1 129.65(7) 3_675 6_556 ?
N0aa Ba1 O1 68.23(7) 3_675 5_566 ?
N0aa Ba1 O1 69.92(7) 3_675 2_665 ?
N0aa Ba1 O1 69.92(7) 1_455 3_565 ?
N0aa Ba1 O1 68.23(7) 2_655 4_666 ?
N0aa Ba1 O1 150.44(7) 2_655 2_665 ?
N0aa Ba1 O1 150.44(7) 3_675 3_565 ?
N0aa Ba1 N0aa 114.11(4) 3_675 1_455 ?
N0aa Ba1 N0aa 114.11(4) 3_675 2_655 ?
N0aa Ba1 N0aa 114.11(4) 2_655 1_455 ?
C1 Ba1 O1 73.92(6) . 5_566 ?
C1 Ba1 O1 91.86(7) . 4_666 ?
C1 Ba1 O1 137.57(7) 3_565 5_566 ?
C1 Ba1 O1 22.69(7) 3_565 3_565 ?
C1 Ba1 O1 22.69(7) . . ?
C1 Ba1 O1 137.57(7) 2_665 4_666 ?
C1 Ba1 O1 91.86(7) 3_565 6_556 ?
C1 Ba1 O1 91.86(7) 2_665 5_566 ?
C1 Ba1 O1 135.94(7) 3_565 2_665 ?
C1 Ba1 O1 93.83(7) 3_565 . ?
C1 Ba1 O1 93.83(7) . 2_665 ?
C1 Ba1 O1 135.94(7) 2_665 . ?
C1 Ba1 O1 73.92(6) 2_665 6_556 ?
C1 Ba1 O1 22.69(7) 2_665 2_665 ?
C1 Ba1 O1 135.94(7) . 3_565 ?
C1 Ba1 O1 93.83(7) 2_665 3_565 ?
C1 Ba1 O1 73.92(6) 3_565 4_666 ?
C1 Ba1 O1 137.57(7) . 6_556 ?
C1 Ba1 N0aa 24.03(7) . 3_675 ?
C1 Ba1 N0aa 92.18(7) 3_565 1_455 ?
C1 Ba1 N0aa 24.03(7) 2_665 1_455 ?
C1 Ba1 N0aa 136.13(7) 2_665 2_655 ?
C1 Ba1 N0aa 136.13(7) 3_565 3_675 ?
C1 Ba1 N0aa 24.03(7) 3_565 2_655 ?
C1 Ba1 N0aa 92.18(7) 2_665 3_675 ?
C1 Ba1 N0aa 136.13(7) . 1_455 ?
C1 Ba1 N0aa 92.18(7) . 2_655 ?
C1 Ba1 C1 115.77(3) 3_565 . ?
C1 Ba1 C1 115.77(3) 3_565 2_665 ?
C1 Ba1 C1 115.77(3) 2_665 . ?
O1 Ca1 O1 81.92(8) 3_665 . ?
O1 Ca1 O1 98.08(8) 12_545 2_655 ?
O1 Ca1 O1 180.0 12_545 3_665 ?
O1 Ca1 O1 98.08(8) 12_545 . ?
O1 Ca1 O1 81.92(8) 3_665 2_655 ?
O1 Ca1 O1 98.08(8) 11 . ?
O1 Ca1 O1 180.0 10_655 . ?
O1 Ca1 O1 81.92(8) 2_655 . ?
O1 Ca1 O1 98.08(8) 10_655 2_655 ?
O1 Ca1 O1 81.92(8) 12_545 11 ?
O1 Ca1 O1 98.08(8) 10_655 3_665 ?
O1 Ca1 O1 81.92(8) 12_545 10_655 ?
O1 Ca1 O1 180.0 11 2_655 ?
O1 Ca1 O1 98.08(8) 11 3_665 ?
O1 Ca1 O1 81.92(8) 11 10_655 ?
Ca1 O1 Ba1 125.23(8) . . ?
Ca1 O1 Ba1 92.90(7) . 4_666 ?
C1 O1 Ba1 99.40(17) . . ?
C1 O1 Ba1 118.34(18) . 4_666 ?
C1 O1 Ca1 120.13(18) . . ?
C1 N0aa Ba1 145.1(2) . 1_655 ?
C1 N0aa Ba1 95.71(17) 2_765 1_655 ?
O1 C1 Ba1 57.90(15) . . ?
N0aa C1 Ba1 60.26(15) 3_675 . ?
N0aa C1 Ba1 168.4(2) . . ?
N0aa C1 O1 117.1(3) 3_675 . ?
N0aa C1 O1 118.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
