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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KTNETH
#This CIF has been generated from an entry in the Cambridge Structural Database
#No coordinates were deposited by the authors
_database_code_depnum_ccdc_archive 'CCDC 1200260'
_database_code_CSD               KTNETH
loop_
_citation_id
_citation_doi
_citation_year
1 10.3891/acta.chem.scand.21-1678 1967
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2023-03-21 downloaded from the CCDC.
;
_database_code_NBS               515396
_chemical_formula_moiety         'C2 N4 O8 2-,2(K1 1+)'
_chemical_name_systematic        'Dipotassium 1,1,2,2-tetranitroethanide'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.239
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.11
_refine_ls_wR_factor_gt          0.11
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 1/2-x,1/2+y,1/2-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 1/2+x,1/2-y,1/2+z
8 x,-y,1/2+z
_cell_length_a                   13.030
_cell_length_b                   7.560
_cell_length_c                   9.0
_cell_angle_alpha                90
_cell_angle_beta                 106.70
_cell_angle_gamma                90
_cell_volume                     849.168
_cell_formula_units_Z            4

#END
####################################################################### 
# 
# 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_200114d
_database_code_depnum_ccdc_archive 'CCDC 2093741'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Calcium tetranitroethide'
_chemical_name_common            'Calcium tetranitroethide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H8 Ca N4 O12'
_chemical_formula_weight         320.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   10.6341(9)
_cell_length_b                   10.6341(9)
_cell_length_c                   9.4640(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1070.23(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1702
_cell_measurement_theta_min      2.709
_cell_measurement_theta_max      28.342

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2366
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             473
_reflns_number_gt                448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+1.0254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         473
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.5000 0.7500 1.1250 0.0199(3) Uani 1 4 d S . .
N1 N 0.40979(14) 0.68027(14) 0.77183(16) 0.0229(4) Uani 1 1 d . . .
O1 O 0.41037(14) 0.66434(14) 0.90314(13) 0.0332(4) Uani 1 1 d . . .
O2 O 0.32746(14) 0.62870(15) 0.69854(16) 0.0378(4) Uani 1 1 d . . .
O3 O 0.66558(15) 0.60810(14) 1.06402(16) 0.0365(4) Uani 1 1 d . . .
H3C H 0.6440 0.5316 1.0735 0.044 Uiso 1 1 d R . .
H3D H 0.7110 0.6144 0.9904 0.044 Uiso 1 1 d R . .
C1 C 0.5000 0.7500 0.7007(3) 0.0229(6) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0225(3) 0.0225(3) 0.0147(4) 0.000 0.000 0.000
N1 0.0276(9) 0.0250(8) 0.0162(8) -0.0014(6) -0.0006(6) -0.0032(7)
O1 0.0424(9) 0.0433(9) 0.0141(8) 0.0041(6) 0.0005(6) -0.0164(7)
O2 0.0403(9) 0.0480(9) 0.0251(8) -0.0047(7) -0.0066(7) -0.0198(7)
O3 0.0425(9) 0.0342(8) 0.0328(9) -0.0013(6) 0.0078(7) 0.0092(7)
C1 0.0252(14) 0.0284(14) 0.0153(14) 0.000 0.000 -0.0019(10)

_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
Ca1 O3 2.3897(14) 12_768 ?
Ca1 O3 2.3897(14) 15_567 ?
Ca1 O3 2.3897(14) . ?
Ca1 O3 2.3897(14) 6_564 ?
Ca1 O1 2.4793(14) . ?
Ca1 O1 2.4793(13) 12_768 ?
Ca1 O1 2.4793(13) 15_567 ?
Ca1 O1 2.4793(14) 6_564 ?
N1 O2 1.244(2) . ?
N1 O1 1.254(2) . ?
N1 C1 1.387(2) . ?
O3 H3C 0.8501 . ?
O3 H3D 0.8500 . ?
C1 N1 1.387(2) 6_564 ?
C1 C1 1.433(5) 15_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ca1 O3 152.05(8) 12_768 15_567 ?
O3 Ca1 O3 93.343(18) 12_768 . ?
O3 Ca1 O3 93.343(18) 15_567 . ?
O3 Ca1 O3 93.343(18) 12_768 6_564 ?
O3 Ca1 O3 93.343(18) 15_567 6_564 ?
O3 Ca1 O3 152.05(8) . 6_564 ?
O3 Ca1 O1 135.89(5) 12_768 . ?
O3 Ca1 O1 72.00(5) 15_567 . ?
O3 Ca1 O1 81.18(5) . . ?
O3 Ca1 O1 75.18(5) 6_564 . ?
O3 Ca1 O1 81.18(5) 12_768 12_768 ?
O3 Ca1 O1 75.18(5) 15_567 12_768 ?
O3 Ca1 O1 72.00(5) . 12_768 ?
O3 Ca1 O1 135.89(5) 6_564 12_768 ?
O1 Ca1 O1 135.83(4) . 12_768 ?
O3 Ca1 O1 75.18(5) 12_768 15_567 ?
O3 Ca1 O1 81.18(5) 15_567 15_567 ?
O3 Ca1 O1 135.89(5) . 15_567 ?
O3 Ca1 O1 72.00(5) 6_564 15_567 ?
O1 Ca1 O1 135.83(4) . 15_567 ?
O1 Ca1 O1 64.25(6) 12_768 15_567 ?
O3 Ca1 O1 72.00(5) 12_768 6_564 ?
O3 Ca1 O1 135.89(5) 15_567 6_564 ?
O3 Ca1 O1 75.18(5) . 6_564 ?
O3 Ca1 O1 81.18(5) 6_564 6_564 ?
O1 Ca1 O1 64.25(6) . 6_564 ?
O1 Ca1 O1 135.83(4) 12_768 6_564 ?
O1 Ca1 O1 135.83(4) 15_567 6_564 ?
O2 N1 O1 119.75(15) . . ?
O2 N1 C1 116.85(17) . . ?
O1 N1 C1 123.35(16) . . ?
N1 O1 Ca1 142.31(11) . . ?
Ca1 O3 H3C 112.3 . . ?
Ca1 O3 H3D 124.5 . . ?
H3C O3 H3D 108.4 . . ?
N1 C1 N1 121.9(2) 6_564 . ?
N1 C1 C1 119.04(12) 6_564 15_566 ?
N1 C1 C1 119.04(12) . 15_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 N1 O1 Ca1 -164.64(15) . . . . ?
C1 N1 O1 Ca1 17.7(3) . . . . ?
O3 Ca1 O1 N1 -1.6(2) 12_768 . . . ?
O3 Ca1 O1 N1 176.3(2) 15_567 . . . ?
O3 Ca1 O1 N1 -87.2(2) . . . . ?
O3 Ca1 O1 N1 77.7(2) 6_564 . . . ?
O1 Ca1 O1 N1 -139.78(16) 12_768 . . . ?
O1 Ca1 O1 N1 120.74(16) 15_567 . . . ?
O1 Ca1 O1 N1 -9.52(16) 6_564 . . . ?
O2 N1 C1 N1 174.76(17) . . . 6_564 ?
O1 N1 C1 N1 -7.56(13) . . . 6_564 ?
O2 N1 C1 C1 -5.24(17) . . . 15_566 ?
O1 N1 C1 C1 172.44(13) . . . 15_566 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_191206g
_database_code_depnum_ccdc_archive 'CCDC 2087207'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Dilithium tetranitroethide'
_chemical_name_common            ?
_chemical_melting_point          405.15(decomposition)
_chemical_formula_moiety         Li2C2N4O8.2H2O
_chemical_formula_sum            'C2 H4 Li2 N4 O10'
_chemical_formula_weight         257.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5837(7)
_cell_length_b                   8.1831(8)
_cell_length_c                   8.5391(8)
_cell_angle_alpha                67.151(2)
_cell_angle_beta                 67.994(3)
_cell_angle_gamma                87.638(4)
_cell_volume                     449.38(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1650
_cell_measurement_theta_min      2.722
_cell_measurement_theta_max      28.851

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             260
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2196
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1530
_reflns_number_gt                1368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.2702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.37(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1530
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.7242(6) 0.2740(6) 0.2661(6) 0.0344(10) Uani 1 1 d . . .
Li2 Li 0.0355(7) 1.0867(6) 0.1243(7) 0.0407(11) Uani 1 1 d . . .
N1 N 0.6083(3) 0.6487(3) 0.1760(3) 0.0227(5) Uani 1 1 d . . .
N2 N 0.3411(3) 0.4173(3) 0.3394(3) 0.0234(5) Uani 1 1 d . . .
N3 N 0.1951(3) 0.7494(2) 0.1091(2) 0.0212(5) Uani 1 1 d . . .
N4 N 0.2497(3) 0.8280(3) 0.3326(3) 0.0241(5) Uani 1 1 d . . .
O1 O 0.7291(2) 0.5434(2) 0.1979(3) 0.0307(5) Uani 1 1 d . . .
O2 O 0.6599(2) 0.8147(2) 0.0905(3) 0.0334(5) Uani 1 1 d . . .
O3 O 0.4413(2) 0.2925(2) 0.3432(2) 0.0322(5) Uani 1 1 d . . .
O4 O 0.1634(2) 0.3852(2) 0.4168(3) 0.0354(5) Uani 1 1 d . . .
O5 O 0.0760(2) 0.8573(2) 0.0863(2) 0.0257(4) Uani 1 1 d . . .
O6 O 0.2358(3) 0.6495(2) 0.0218(2) 0.0305(5) Uani 1 1 d . . .
O7 O 0.1461(3) 0.9491(2) 0.3219(2) 0.0339(5) Uani 1 1 d . . .
O8 O 0.3345(3) 0.7888(3) 0.4409(3) 0.0401(5) Uani 1 1 d . . .
O9 O 0.7333(3) 0.0114(2) 0.3102(2) 0.0321(5) Uani 1 1 d . . .
O10 O 0.0137(2) 1.2920(2) 0.1999(3) 0.0310(5) Uani 1 1 d . . .
C1 C 0.4149(3) 0.5961(3) 0.2465(3) 0.0222(5) Uani 1 1 d . . .
C2 C 0.2855(3) 0.7281(3) 0.2265(3) 0.0219(5) Uani 1 1 d . . .
H9A H 0.6760 -0.0478 0.2767 0.070(12) Uiso 1 1 d R . .
H9B H 0.7108 -0.0585 0.4213 0.066(11) Uiso 1 1 d R . .
H10A H 0.0368 1.2687 0.2958 0.098(17) Uiso 1 1 d R . .
H10B H 0.0838 1.3888 0.1190 0.090(15) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.025(2) 0.034(2) 0.043(2) -0.015(2) -0.0125(19) 0.0030(18)
Li2 0.042(3) 0.044(3) 0.056(3) -0.030(2) -0.030(2) 0.018(2)
N1 0.0179(10) 0.0240(10) 0.0277(10) -0.0113(8) -0.0098(8) 0.0048(8)
N2 0.0178(10) 0.0260(11) 0.0263(10) -0.0092(8) -0.0102(8) 0.0049(8)
N3 0.0193(10) 0.0201(10) 0.0249(10) -0.0086(8) -0.0100(8) 0.0039(8)
N4 0.0195(10) 0.0289(11) 0.0249(10) -0.0115(8) -0.0092(8) 0.0056(8)
O1 0.0171(9) 0.0290(9) 0.0467(11) -0.0150(8) -0.0138(8) 0.0080(7)
O2 0.0241(9) 0.0206(9) 0.0457(11) -0.0078(8) -0.0088(8) 0.0001(7)
O3 0.0237(9) 0.0222(9) 0.0457(11) -0.0089(8) -0.0137(8) 0.0065(7)
O4 0.0161(9) 0.0355(10) 0.0448(11) -0.0117(8) -0.0059(8) -0.0002(7)
O5 0.0221(9) 0.0264(9) 0.0353(9) -0.0136(7) -0.0181(7) 0.0127(7)
O6 0.0376(10) 0.0307(10) 0.0354(9) -0.0199(8) -0.0210(8) 0.0130(8)
O7 0.0358(11) 0.0362(10) 0.0431(11) -0.0246(9) -0.0217(9) 0.0189(8)
O8 0.0435(11) 0.0581(13) 0.0387(11) -0.0288(10) -0.0286(9) 0.0221(10)
O9 0.0332(10) 0.0274(9) 0.0329(10) -0.0090(8) -0.0129(8) 0.0005(8)
O10 0.0219(9) 0.0295(10) 0.0411(10) -0.0145(8) -0.0117(8) 0.0043(7)
C1 0.0177(12) 0.0230(12) 0.0265(11) -0.0091(9) -0.0102(9) 0.0049(9)
C2 0.0185(11) 0.0234(12) 0.0268(12) -0.0103(10) -0.0118(10) 0.0063(9)

_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
Li1 O3 2.012(5) . ?
Li1 O9 2.036(5) . ?
Li1 O10 2.048(5) 1_645 ?
Li1 O1 2.048(5) . ?
Li1 O6 2.188(5) 2_665 ?
Li1 O8 2.216(5) 2_666 ?
Li1 Li2 2.897(7) 1_645 ?
Li2 O10 2.001(5) . ?
Li2 O5 2.018(5) . ?
Li2 O7 2.080(5) . ?
Li2 O5 2.150(5) 2_575 ?
Li2 O9 2.187(6) 1_465 ?
Li2 O2 2.276(6) 2_675 ?
Li2 Li1 2.897(7) 1_465 ?
Li2 Li2 3.172(9) 2_575 ?
N1 O1 1.247(2) . ?
N1 O2 1.261(2) . ?
N1 C1 1.374(3) . ?
N2 O4 1.244(3) . ?
N2 O3 1.246(3) . ?
N2 C1 1.384(3) . ?
N3 O5 1.252(2) . ?
N3 O6 1.265(2) . ?
N3 C2 1.369(3) . ?
N4 O7 1.236(3) . ?
N4 O8 1.253(3) . ?
N4 C2 1.391(3) . ?
O2 Li2 2.276(6) 2_675 ?
O5 Li2 2.150(5) 2_575 ?
O6 Li1 2.188(5) 2_665 ?
O8 Li1 2.216(5) 2_666 ?
O9 Li2 2.187(6) 1_645 ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
O10 Li1 2.048(5) 1_465 ?
O10 H10A 0.8499 . ?
O10 H10B 0.8499 . ?
C1 C2 1.433(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Li1 O9 101.94(19) . . ?
O3 Li1 O10 170.0(3) . 1_645 ?
O9 Li1 O10 87.02(19) . 1_645 ?
O3 Li1 O1 80.47(18) . . ?
O9 Li1 O1 175.0(3) . . ?
O10 Li1 O1 90.94(18) 1_645 . ?
O3 Li1 O6 92.10(18) . 2_665 ?
O9 Li1 O6 91.97(18) . 2_665 ?
O10 Li1 O6 92.01(18) 1_645 2_665 ?
O1 Li1 O6 83.53(17) . 2_665 ?
O3 Li1 O8 84.08(17) . 2_666 ?
O9 Li1 O8 91.38(18) . 2_666 ?
O10 Li1 O8 91.35(18) 1_645 2_666 ?
O1 Li1 O8 93.24(18) . 2_666 ?
O6 Li1 O8 175.4(2) 2_665 2_666 ?
O3 Li1 Li2 146.3(2) . 1_645 ?
O9 Li1 Li2 48.91(15) . 1_645 ?
O10 Li1 Li2 43.69(13) 1_645 1_645 ?
O1 Li1 Li2 127.3(2) . 1_645 ?
O6 Li1 Li2 75.08(16) 2_665 1_645 ?
O8 Li1 Li2 109.54(19) 2_666 1_645 ?
O10 Li2 O5 169.1(3) . . ?
O10 Li2 O7 89.42(19) . . ?
O5 Li2 O7 79.74(18) . . ?
O10 Li2 O5 109.9(2) . 2_575 ?
O5 Li2 O5 80.95(17) . 2_575 ?
O7 Li2 O5 160.5(2) . 2_575 ?
O10 Li2 O9 84.21(19) . 1_465 ?
O5 Li2 O9 96.6(2) . 1_465 ?
O7 Li2 O9 96.5(2) . 1_465 ?
O5 Li2 O9 83.48(17) 2_575 1_465 ?
O10 Li2 O2 94.7(2) . 2_675 ?
O5 Li2 O2 85.46(19) . 2_675 ?
O7 Li2 O2 89.16(18) . 2_675 ?
O5 Li2 O2 91.6(2) 2_575 2_675 ?
O9 Li2 O2 174.2(2) 1_465 2_675 ?
O10 Li2 Li1 44.98(14) . 1_465 ?
O5 Li2 Li1 139.4(2) . 1_465 ?
O7 Li2 Li1 110.8(2) . 1_465 ?
O5 Li2 Li1 82.84(17) 2_575 1_465 ?
O9 Li2 Li1 44.55(13) 1_465 1_465 ?
O2 Li2 Li1 132.0(2) 2_675 1_465 ?
O10 Li2 Li2 148.8(3) . 2_575 ?
O5 Li2 Li2 42.02(12) . 2_575 ?
O7 Li2 Li2 121.7(3) . 2_575 ?
O5 Li2 Li2 38.93(11) 2_575 2_575 ?
O9 Li2 Li2 89.8(2) 1_465 2_575 ?
O2 Li2 Li2 88.2(2) 2_675 2_575 ?
Li1 Li2 Li2 113.5(2) 1_465 2_575 ?
O1 N1 O2 120.21(18) . . ?
O1 N1 C1 123.78(19) . . ?
O2 N1 C1 115.97(19) . . ?
O4 N2 O3 120.19(19) . . ?
O4 N2 C1 115.98(19) . . ?
O3 N2 C1 123.79(19) . . ?
O5 N3 O6 119.41(17) . . ?
O5 N3 C2 124.46(18) . . ?
O6 N3 C2 116.12(19) . . ?
O7 N4 O8 121.04(19) . . ?
O7 N4 C2 124.16(18) . . ?
O8 N4 C2 114.79(19) . . ?
N1 O1 Li1 132.80(18) . . ?
N1 O2 Li2 118.86(18) . 2_675 ?
N2 O3 Li1 134.80(19) . . ?
N3 O5 Li2 131.44(18) . . ?
N3 O5 Li2 123.63(18) . 2_575 ?
Li2 O5 Li2 99.05(17) . 2_575 ?
N3 O6 Li1 126.40(18) . 2_665 ?
N4 O7 Li2 131.25(19) . . ?
N4 O8 Li1 140.36(19) . 2_666 ?
Li1 O9 Li2 86.55(18) . 1_645 ?
Li1 O9 H9A 126.9 . . ?
Li2 O9 H9A 110.6 1_645 . ?
Li1 O9 H9B 114.3 . . ?
Li2 O9 H9B 115.9 1_645 . ?
H9A O9 H9B 102.7 . . ?
Li2 O10 Li1 91.3(2) . 1_465 ?
Li2 O10 H10A 113.3 . . ?
Li1 O10 H10A 110.3 1_465 . ?
Li2 O10 H10B 116.1 . . ?
Li1 O10 H10B 119.4 1_465 . ?
H10A O10 H10B 106.2 . . ?
N1 C1 N2 121.4(2) . . ?
N1 C1 C2 119.7(2) . . ?
N2 C1 C2 118.9(2) . . ?
N3 C2 N4 121.40(19) . . ?
N3 C2 C1 119.79(19) . . ?
N4 C2 C1 118.77(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 N1 O1 Li1 -162.4(2) . . . . ?
C1 N1 O1 Li1 20.2(4) . . . . ?
O3 Li1 O1 N1 -16.4(3) . . . . ?
O9 Li1 O1 N1 103(3) . . . . ?
O10 Li1 O1 N1 168.7(2) 1_645 . . . ?
O6 Li1 O1 N1 76.8(3) 2_665 . . . ?
O8 Li1 O1 N1 -99.9(2) 2_666 . . . ?
Li2 Li1 O1 N1 142.5(2) 1_645 . . . ?
O1 N1 O2 Li2 26.7(3) . . . 2_675 ?
C1 N1 O2 Li2 -155.7(2) . . . 2_675 ?
O4 N2 O3 Li1 -172.1(2) . . . . ?
C1 N2 O3 Li1 10.5(4) . . . . ?
O9 Li1 O3 N2 -174.6(2) . . . . ?
O10 Li1 O3 N2 32.1(16) 1_645 . . . ?
O1 Li1 O3 N2 0.9(3) . . . . ?
O6 Li1 O3 N2 -82.1(3) 2_665 . . . ?
O8 Li1 O3 N2 95.2(3) 2_666 . . . ?
Li2 Li1 O3 N2 -148.0(3) 1_645 . . . ?
O6 N3 O5 Li2 -156.7(3) . . . . ?
C2 N3 O5 Li2 24.5(4) . . . . ?
O6 N3 O5 Li2 -9.6(3) . . . 2_575 ?
C2 N3 O5 Li2 171.5(2) . . . 2_575 ?
O10 Li2 O5 N3 -31.1(17) . . . . ?
O7 Li2 O5 N3 -29.6(3) . . . . ?
O5 Li2 O5 N3 152.7(2) 2_575 . . . ?
O9 Li2 O5 N3 -125.0(2) 1_465 . . . ?
O2 Li2 O5 N3 60.4(3) 2_675 . . . ?
Li1 Li2 O5 N3 -139.6(3) 1_465 . . . ?
Li2 Li2 O5 N3 152.7(2) 2_575 . . . ?
O10 Li2 O5 Li2 176.2(17) . . . 2_575 ?
O7 Li2 O5 Li2 177.7(2) . . . 2_575 ?
O5 Li2 O5 Li2 0.0 2_575 . . 2_575 ?
O9 Li2 O5 Li2 82.29(17) 1_465 . . 2_575 ?
O2 Li2 O5 Li2 -92.33(18) 2_675 . . 2_575 ?
Li1 Li2 O5 Li2 67.7(3) 1_465 . . 2_575 ?
O5 N3 O6 Li1 40.4(3) . . . 2_665 ?
C2 N3 O6 Li1 -140.7(2) . . . 2_665 ?
O8 N4 O7 Li2 164.4(3) . . . . ?
C2 N4 O7 Li2 -14.2(4) . . . . ?
O10 Li2 O7 N4 -155.7(2) . . . . ?
O5 Li2 O7 N4 24.5(3) . . . . ?
O5 Li2 O7 N4 31.4(10) 2_575 . . . ?
O9 Li2 O7 N4 120.1(2) 1_465 . . . ?
O2 Li2 O7 N4 -61.0(3) 2_675 . . . ?
Li1 Li2 O7 N4 163.8(2) 1_465 . . . ?
Li2 Li2 O7 N4 26.4(5) 2_575 . . . ?
O7 N4 O8 Li1 50.3(4) . . . 2_666 ?
C2 N4 O8 Li1 -131.0(3) . . . 2_666 ?
O3 Li1 O9 Li2 160.7(2) . . . 1_645 ?
O10 Li1 O9 Li2 -23.74(17) 1_645 . . 1_645 ?
O1 Li1 O9 Li2 42(3) . . . 1_645 ?
O6 Li1 O9 Li2 68.18(17) 2_665 . . 1_645 ?
O8 Li1 O9 Li2 -115.02(17) 2_666 . . 1_645 ?
O5 Li2 O10 Li1 -119.3(16) . . . 1_465 ?
O7 Li2 O10 Li1 -120.8(2) . . . 1_465 ?
O5 Li2 O10 Li1 56.7(3) 2_575 . . 1_465 ?
O9 Li2 O10 Li1 -24.23(18) 1_465 . . 1_465 ?
O2 Li2 O10 Li1 150.09(19) 2_675 . . 1_465 ?
Li2 Li2 O10 Li1 55.8(6) 2_575 . . 1_465 ?
O1 N1 C1 N2 -3.9(3) . . . . ?
O2 N1 C1 N2 178.5(2) . . . . ?
O1 N1 C1 C2 175.1(2) . . . . ?
O2 N1 C1 C2 -2.5(3) . . . . ?
O4 N2 C1 N1 171.54(19) . . . . ?
O3 N2 C1 N1 -10.9(3) . . . . ?
O4 N2 C1 C2 -7.5(3) . . . . ?
O3 N2 C1 C2 170.0(2) . . . . ?
O5 N3 C2 N4 0.2(3) . . . . ?
O6 N3 C2 N4 -178.76(19) . . . . ?
O5 N3 C2 C1 177.90(19) . . . . ?
O6 N3 C2 C1 -1.0(3) . . . . ?
O7 N4 C2 N3 -4.8(3) . . . . ?
O8 N4 C2 N3 176.5(2) . . . . ?
O7 N4 C2 C1 177.4(2) . . . . ?
O8 N4 C2 C1 -1.2(3) . . . . ?
N1 C1 C2 N3 109.4(2) . . . . ?
N2 C1 C2 N3 -71.6(3) . . . . ?
N1 C1 C2 N4 -72.8(3) . . . . ?
N2 C1 C2 N4 106.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_200729d
_database_code_depnum_ccdc_archive 'CCDC 2093580'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 disodium tetranitroethide 
;
_chemical_name_common            'disodium tetranitroethide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 N4 Na2 O8'
_chemical_formula_weight         254.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.0719(14)
_cell_length_b                   7.6830(7)
_cell_length_c                   9.0648(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.017(3)
_cell_angle_gamma                90.00
_cell_volume                     870.53(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1337
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2035
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             762
_reflns_number_gt                663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0856P)²+1.6497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         762
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.32197(10) 0.15287(17) 0.19637(15) 0.0287(5) Uani 1 1 d . . .
N1 N 0.1172(2) 0.1144(4) 0.4034(3) 0.0304(7) Uani 1 1 d . . .
N2 N -0.0361(2) 0.2730(4) 0.4207(3) 0.0261(7) Uani 1 1 d . . .
O1 O 0.1520(2) 0.0200(4) 0.3186(3) 0.0419(8) Uani 1 1 d . . .
O2 O 0.1655(2) 0.1321(5) 0.5395(3) 0.0595(10) Uani 1 1 d . . .
O3 O -0.12514(19) 0.3418(3) 0.3512(3) 0.0354(7) Uani 1 1 d . . .
O4 O -0.0085(2) 0.2663(4) 0.5637(3) 0.0446(8) Uani 1 1 d . . .
C1 C 0.0209(2) 0.2023(5) 0.3321(4) 0.0247(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0241(8) 0.0313(8) 0.0323(8) 0.0079(5) 0.0106(6) 0.0001(5)
N1 0.0276(15) 0.0328(16) 0.0338(16) 0.0088(12) 0.0138(13) 0.0070(12)
N2 0.0223(14) 0.0283(15) 0.0277(16) -0.0006(11) 0.0074(11) 0.0005(11)
O1 0.0402(15) 0.0369(15) 0.0552(17) -0.0001(12) 0.0244(12) 0.0136(11)
O2 0.0422(16) 0.105(3) 0.0269(15) 0.0092(15) 0.0038(12) 0.0343(17)
O3 0.0233(12) 0.0370(15) 0.0439(15) -0.0015(10) 0.0067(11) 0.0094(10)
O4 0.0363(14) 0.077(2) 0.0240(14) -0.0022(12) 0.0133(10) 0.0103(14)
C1 0.0205(16) 0.0276(17) 0.0270(17) 0.0010(13) 0.0085(13) 0.0036(12)

_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
Na1 O3 2.755(3) 3_545 ?
Na1 O4 2.821(3) 7_556 ?
Na1 O1 2.849(3) 4 ?
Na1 O2 2.874(4) 7_556 ?
Na1 O3 2.875(3) 2 ?
Na1 O4 2.881(3) 8 ?
Na1 O1 2.940(3) . ?
Na1 Na1 3.811(2) 7 ?
N1 O2 1.218(4) . ?
N1 O1 1.237(4) . ?
N1 C1 1.408(4) . ?
N2 O4 1.241(4) . ?
N2 O3 1.265(4) . ?
N2 C1 1.359(4) . ?
O1 Na1 2.849(3) 4_545 ?
O2 Na1 2.874(4) 7_556 ?
O3 Na1 2.755(3) 3_455 ?
O3 Na1 2.875(3) 2 ?
O4 Na1 2.821(3) 7_556 ?
O4 Na1 2.881(3) 8_456 ?
C1 C1 1.427(6) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Na1 O4 76.51(9) 3_545 7_556 ?
O3 Na1 O1 150.15(9) 3_545 4 ?
O4 Na1 O1 74.37(9) 7_556 4 ?
O3 Na1 O2 97.45(9) 3_545 7_556 ?
O4 Na1 O2 53.54(8) 7_556 7_556 ?
O1 Na1 O2 59.47(9) 4 7_556 ?
O3 Na1 O3 126.48(7) 3_545 2 ?
O4 Na1 O3 122.57(9) 7_556 2 ?
O1 Na1 O3 66.85(8) 4 2 ?
O2 Na1 O3 70.41(8) 7_556 2 ?
O3 Na1 O4 106.89(9) 3_545 8 ?
O4 Na1 O4 71.18(9) 7_556 8 ?
O1 Na1 O4 69.50(9) 4 8 ?
O2 Na1 O4 111.14(10) 7_556 8 ?
O3 Na1 O4 126.33(9) 2 8 ?
O3 Na1 O1 67.14(8) 3_545 . ?
O4 Na1 O1 111.34(8) 7_556 . ?
O1 Na1 O1 118.39(8) 4 . ?
O2 Na1 O1 75.56(10) 7_556 . ?
O3 Na1 O1 59.34(7) 2 . ?
O4 Na1 O1 171.99(10) 8 . ?
O3 Na1 Na1 142.87(8) 3_545 7 ?
O4 Na1 Na1 135.49(9) 7_556 7 ?
O1 Na1 Na1 66.48(6) 4 7 ?
O2 Na1 Na1 116.44(8) 7_556 7 ?
O3 Na1 Na1 59.11(6) 2 7 ?
O4 Na1 Na1 75.84(7) 8 7 ?
O1 Na1 Na1 105.49(7) . 7 ?
O2 N1 O1 121.3(3) . . ?
O2 N1 C1 122.7(3) . . ?
O1 N1 C1 116.0(3) . . ?
O4 N2 O3 118.8(3) . . ?
O4 N2 C1 124.0(3) . . ?
O3 N2 C1 117.2(3) . . ?
N1 O1 Na1 132.9(2) . 4_545 ?
N1 O1 Na1 119.1(2) . . ?
Na1 O1 Na1 102.24(8) 4_545 . ?
N1 O2 Na1 142.6(2) . 7_556 ?
N2 O3 Na1 132.3(2) . 3_455 ?
N2 O3 Na1 121.1(2) . 2 ?
Na1 O3 Na1 106.35(8) 3_455 2 ?
N2 O4 Na1 135.9(2) . 7_556 ?
N2 O4 Na1 113.79(19) . 8_456 ?
Na1 O4 Na1 103.16(9) 7_556 8_456 ?
N2 C1 N1 119.4(3) . . ?
N2 C1 C1 120.5(3) . 2 ?
N1 C1 C1 119.8(3) . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_RBTNET10
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1247478'
_database_code_CSD               RBTNET10
loop_
_citation_id
_citation_doi
_citation_year
1 10.3891/acta.chem.scand.26-1049 1972
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2023-03-21 downloaded from the CCDC.
;
_database_code_NBS               525401
_chemical_formula_moiety         'C2 N4 O8 2-,2(Rb1 1+)'
_chemical_name_systematic        'Dirubidium 1,1,2,2-tetranitroethanide'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.768
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.077
_refine_ls_wR_factor_gt          0.077
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 x,1/2-y,1/2+z
4 1/2-x,1/2-y,z
5 -x,-y,-z
6 1/2+x,-y,1/2-z
7 -x,1/2+y,1/2-z
8 1/2+x,1/2+y,-z
_cell_length_a                   7.700(1)
_cell_length_b                   13.358(2)
_cell_length_c                   8.841(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     909.355
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.18255 0.28753 0.24296
N1 N 0.21175 0.37674 0.16815
N2 N 0.03146 0.26859 0.32145
O1 O 0.35135 0.38480 0.09980
O2 O 0.10828 0.44887 0.17426
O3 O -0.09503 0.32704 0.31919
O4 O 0.02466 0.18993 0.39448
C1C C 0.31745 0.21247 0.24296
N1C N 0.28825 0.12326 0.16815
N2C N 0.46854 0.23141 0.32145
O1C O 0.14865 0.11520 0.09980
O2C O 0.39172 0.05113 0.17426
O3C O 0.59503 0.17296 0.31919
O4C O 0.47534 0.31007 0.39448
Rb1 Rb 0.26282 -0.42521 -0.07613

#END
####################################################################### 
# 
# 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_191206f
_database_code_depnum_ccdc_archive 'CCDC 2093662'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Magnesium tetranitroethide 
;
_chemical_name_common            'Magnesium tetranitroethide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H12 Mg N4 O14'
_chemical_formula_weight         340.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4376(7)
_cell_length_b                   7.5291(8)
_cell_length_c                   11.9971(11)
_cell_angle_alpha                94.0070(10)
_cell_angle_beta                 106.366(3)
_cell_angle_gamma                94.166(2)
_cell_volume                     640.02(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1780
_cell_measurement_theta_min      2.765
_cell_measurement_theta_max      28.279

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3146
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2198
_reflns_number_gt                1786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2198
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.5000 0.0226(4) Uani 1 2 d S . .
Mg2 Mg 0.5000 0.5000 1.0000 0.0239(4) Uani 1 2 d S . .
N1 N 0.1375(3) 0.0139(3) 0.6456(2) 0.0270(6) Uani 1 1 d . . .
N2 N 0.0081(3) 0.2764(3) 0.7076(2) 0.0264(6) Uani 1 1 d . . .
N3 N -0.2145(3) -0.0435(3) 0.7770(2) 0.0306(6) Uani 1 1 d . . .
N4 N 0.1090(3) -0.0782(3) 0.8852(2) 0.0286(6) Uani 1 1 d . . .
O1 O 0.1332(3) -0.1538(3) 0.6457(2) 0.0406(6) Uani 1 1 d . . .
O2 O 0.2256(3) 0.0954(3) 0.5876(2) 0.0420(6) Uani 1 1 d . . .
O3 O 0.0410(4) 0.3638(3) 0.6282(2) 0.0463(7) Uani 1 1 d . . .
O4 O -0.0715(3) 0.3476(3) 0.77747(18) 0.0351(6) Uani 1 1 d . . .
O5 O -0.3183(3) 0.0185(3) 0.6883(2) 0.0403(6) Uani 1 1 d . . .
O6 O -0.2834(3) -0.1293(4) 0.8417(2) 0.0539(8) Uani 1 1 d . . .
O7 O 0.2819(3) -0.0404(3) 0.8933(2) 0.0382(6) Uani 1 1 d . . .
O8 O 0.0654(3) -0.1829(3) 0.9516(2) 0.0414(6) Uani 1 1 d . . .
O9 O 0.2267(3) 0.3882(3) 0.4422(2) 0.0382(6) Uani 1 1 d . . .
H9B H 0.1498 0.4679 0.4331 0.046 Uiso 1 1 d R . .
H9C H 0.2021 0.3165 0.4888 0.046 Uiso 1 1 d R . .
O10 O 0.4652(3) 0.6008(3) 0.33393(19) 0.0400(6) Uani 1 1 d . . .
H10B H 0.5328 0.6995 0.3420 0.048 Uiso 1 1 d R . .
H10C H 0.3509 0.6188 0.3037 0.048 Uiso 1 1 d R . .
O11 O 0.4196(3) 0.7358(3) 0.5569(2) 0.0433(6) Uani 1 1 d . . .
H11C H 0.3230 0.7576 0.5782 0.052 Uiso 1 1 d R . .
H11D H 0.5087 0.8149 0.5922 0.052 Uiso 1 1 d R . .
O12 O 0.4571(3) 0.7352(3) 1.08759(18) 0.0341(5) Uani 1 1 d . . .
H12B H 0.3534 0.7721 1.0508 0.041 Uiso 1 1 d R . .
H12C H 0.5455 0.8157 1.0913 0.041 Uiso 1 1 d R . .
O13 O 0.3905(3) 0.5978(3) 0.83879(18) 0.0337(5) Uani 1 1 d . . .
H13B H 0.3991 0.5188 0.7869 0.040 Uiso 1 1 d R . .
H13C H 0.4625 0.6893 0.8359 0.040 Uiso 1 1 d R . .
O14 O 0.2289(3) 0.4012(3) 0.99342(19) 0.0379(6) Uani 1 1 d . . .
H14B H 0.2295 0.3051 1.0267 0.046 Uiso 1 1 d R . .
H14C H 0.1590 0.3818 0.9234 0.046 Uiso 1 1 d R . .
C1 C 0.0468(4) 0.1004(4) 0.7186(3) 0.0254(6) Uani 1 1 d . . .
C2 C -0.0201(4) -0.0032(4) 0.7982(3) 0.0262(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0212(7) 0.0214(7) 0.0254(7) 0.0000(5) 0.0074(5) 0.0037(5)
Mg2 0.0256(7) 0.0205(7) 0.0247(7) 0.0015(5) 0.0057(6) 0.0025(5)
N1 0.0245(13) 0.0249(13) 0.0322(14) 0.0027(10) 0.0088(11) 0.0046(10)
N2 0.0241(13) 0.0272(13) 0.0280(13) 0.0031(10) 0.0069(10) 0.0063(10)
N3 0.0284(14) 0.0281(13) 0.0362(15) 0.0054(11) 0.0097(11) 0.0035(10)
N4 0.0292(14) 0.0227(12) 0.0355(15) 0.0052(10) 0.0107(11) 0.0041(10)
O1 0.0462(14) 0.0237(12) 0.0580(16) -0.0022(10) 0.0262(12) 0.0047(10)
O2 0.0473(14) 0.0395(13) 0.0541(15) 0.0149(11) 0.0342(12) 0.0121(11)
O3 0.0630(16) 0.0328(13) 0.0553(16) 0.0214(11) 0.0292(13) 0.0199(11)
O4 0.0375(12) 0.0320(12) 0.0360(13) -0.0032(9) 0.0098(10) 0.0139(9)
O5 0.0314(12) 0.0392(13) 0.0438(14) 0.0078(10) -0.0007(10) 0.0040(10)
O6 0.0310(13) 0.0696(18) 0.0661(19) 0.0310(15) 0.0175(13) -0.0004(12)
O7 0.0241(12) 0.0334(12) 0.0556(15) 0.0131(11) 0.0067(10) 0.0043(9)
O8 0.0407(13) 0.0429(13) 0.0458(14) 0.0234(11) 0.0148(11) 0.0090(10)
O9 0.0247(11) 0.0305(11) 0.0599(16) 0.0133(10) 0.0107(10) 0.0031(9)
O10 0.0445(14) 0.0425(13) 0.0366(13) 0.0113(10) 0.0140(11) 0.0107(10)
O11 0.0325(12) 0.0316(12) 0.0648(16) -0.0151(11) 0.0160(12) 0.0066(10)
O12 0.0379(12) 0.0255(11) 0.0366(13) 0.0011(9) 0.0066(10) 0.0078(9)
O13 0.0403(13) 0.0292(11) 0.0321(12) 0.0030(9) 0.0110(10) 0.0044(9)
O14 0.0337(12) 0.0404(13) 0.0362(12) 0.0115(10) 0.0041(10) -0.0031(10)
C1 0.0249(15) 0.0223(14) 0.0315(16) 0.0041(12) 0.0106(12) 0.0059(11)
C2 0.0256(15) 0.0262(15) 0.0286(16) 0.0060(12) 0.0085(12) 0.0088(11)

_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
Mg1 O11 2.047(2) 2_666 ?
Mg1 O11 2.047(2) . ?
Mg1 O9 2.049(2) 2_666 ?
Mg1 O9 2.049(2) . ?
Mg1 O10 2.136(2) . ?
Mg1 O10 2.136(2) 2_666 ?
Mg2 O14 2.076(2) 2_667 ?
Mg2 O14 2.076(2) . ?
Mg2 O13 2.084(2) . ?
Mg2 O13 2.084(2) 2_667 ?
Mg2 O12 2.087(2) 2_667 ?
Mg2 O12 2.087(2) . ?
N1 O2 1.244(3) . ?
N1 O1 1.261(3) . ?
N1 C1 1.402(4) . ?
N2 O3 1.263(3) . ?
N2 O4 1.267(3) . ?
N2 C1 1.384(3) . ?
N3 O6 1.237(3) . ?
N3 O5 1.267(3) . ?
N3 C2 1.402(4) . ?
N4 O8 1.248(3) . ?
N4 O7 1.271(3) . ?
N4 C2 1.388(4) . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8500 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8501 . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8500 . ?
O14 H14B 0.8500 . ?
O14 H14C 0.8500 . ?
C1 C2 1.443(4) . ?

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
O11 Mg1 O11 180.00(14) 2_666 . ?
O11 Mg1 O9 91.72(9) 2_666 2_666 ?
O11 Mg1 O9 88.28(9) . 2_666 ?
O11 Mg1 O9 88.28(9) 2_666 . ?
O11 Mg1 O9 91.72(9) . . ?
O9 Mg1 O9 180.0 2_666 . ?
O11 Mg1 O10 91.75(10) 2_666 . ?
O11 Mg1 O10 88.25(10) . . ?
O9 Mg1 O10 91.21(9) 2_666 . ?
O9 Mg1 O10 88.79(9) . . ?
O11 Mg1 O10 88.25(10) 2_666 2_666 ?
O11 Mg1 O10 91.75(10) . 2_666 ?
O9 Mg1 O10 88.79(9) 2_666 2_666 ?
O9 Mg1 O10 91.21(9) . 2_666 ?
O10 Mg1 O10 180.000(1) . 2_666 ?
O14 Mg2 O14 180.0 2_667 . ?
O14 Mg2 O13 91.29(8) 2_667 . ?
O14 Mg2 O13 88.71(8) . . ?
O14 Mg2 O13 88.71(8) 2_667 2_667 ?
O14 Mg2 O13 91.29(8) . 2_667 ?
O13 Mg2 O13 180.000(1) . 2_667 ?
O14 Mg2 O12 88.16(9) 2_667 2_667 ?
O14 Mg2 O12 91.84(9) . 2_667 ?
O13 Mg2 O12 88.77(8) . 2_667 ?
O13 Mg2 O12 91.23(8) 2_667 2_667 ?
O14 Mg2 O12 91.84(9) 2_667 . ?
O14 Mg2 O12 88.16(9) . . ?
O13 Mg2 O12 91.23(8) . . ?
O13 Mg2 O12 88.77(8) 2_667 . ?
O12 Mg2 O12 180.000(1) 2_667 . ?
O2 N1 O1 120.8(2) . . ?
O2 N1 C1 123.2(2) . . ?
O1 N1 C1 116.0(2) . . ?
O3 N2 O4 119.6(2) . . ?
O3 N2 C1 122.7(2) . . ?
O4 N2 C1 117.6(2) . . ?
O6 N3 O5 121.1(2) . . ?
O6 N3 C2 123.0(2) . . ?
O5 N3 C2 115.9(2) . . ?
O8 N4 O7 119.2(2) . . ?
O8 N4 C2 124.3(2) . . ?
O7 N4 C2 116.5(2) . . ?
Mg1 O9 H9B 111.4 . . ?
Mg1 O9 H9C 111.5 . . ?
H9B O9 H9C 109.2 . . ?
Mg1 O10 H10B 109.8 . . ?
Mg1 O10 H10C 110.3 . . ?
H10B O10 H10C 108.4 . . ?
Mg1 O11 H11C 130.8 . . ?
Mg1 O11 H11D 115.7 . . ?
H11C O11 H11D 108.1 . . ?
Mg2 O12 H12B 109.9 . . ?
Mg2 O12 H12C 109.7 . . ?
H12B O12 H12C 108.4 . . ?
Mg2 O13 H13B 107.1 . . ?
Mg2 O13 H13C 107.4 . . ?
H13B O13 H13C 106.9 . . ?
Mg2 O14 H14B 111.1 . . ?
Mg2 O14 H14C 111.3 . . ?
H14B O14 H14C 109.3 . . ?
N2 C1 N1 120.7(2) . . ?
N2 C1 C2 120.8(2) . . ?
N1 C1 C2 118.3(2) . . ?
N4 C2 N3 121.4(2) . . ?
N4 C2 C1 119.1(2) . . ?
N3 C2 C1 119.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 N2 C1 N1 4.4(4) . . . . ?
O4 N2 C1 N1 -178.9(2) . . . . ?
O3 N2 C1 C2 -170.0(3) . . . . ?
O4 N2 C1 C2 6.7(4) . . . . ?
O2 N1 C1 N2 17.1(4) . . . . ?
O1 N1 C1 N2 -166.3(2) . . . . ?
O2 N1 C1 C2 -168.4(3) . . . . ?
O1 N1 C1 C2 8.2(4) . . . . ?
O8 N4 C2 N3 -1.2(4) . . . . ?
O7 N4 C2 N3 176.4(2) . . . . ?
O8 N4 C2 C1 -173.3(3) . . . . ?
O7 N4 C2 C1 4.4(4) . . . . ?
O6 N3 C2 N4 8.9(4) . . . . ?
O5 N3 C2 N4 -173.2(3) . . . . ?
O6 N3 C2 C1 -179.0(3) . . . . ?
O5 N3 C2 C1 -1.1(4) . . . . ?
N2 C1 C2 N4 -122.3(3) . . . . ?
N1 C1 C2 N4 63.1(4) . . . . ?
N2 C1 C2 N3 65.4(4) . . . . ?
N1 C1 C2 N3 -109.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_200708e
_database_code_depnum_ccdc_archive 'CCDC 2094065'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_200708e             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        430 Ang**3
RESPONSE: The unit cell containing solvent accessible voids contains disordered protons
;
# Added during the CSD deposition process: Friday 02 July 2021 02:42 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Strontium tetranitroethide 
;
_chemical_name_common            'Anhydrous strontium tetranitroethide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 N12 O24 Sr2'
_chemical_formula_weight         799.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3m

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

_cell_length_a                   11.3702(4)
_cell_length_b                   11.3702(4)
_cell_length_c                   11.3702(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1469.96(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    300
_cell_measurement_theta_min      4.3660
_cell_measurement_theta_max      24.7540

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    3.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_T_max  0.6421
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1253
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.45
_reflns_number_total             287
_reflns_number_gt                196
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         287
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.0000 0.5000 0.0000 0.0277(5) Uani 1 12 d S . .
N1 N 0.8248(3) 0.6752(3) 0.1293(4) 0.0360(11) Uani 1 2 d S . .
O1 O 0.8889(2) 0.6111(2) 0.1909(3) 0.0478(12) Uani 1 2 d S . .
O2 O 0.8316(3) 0.6684(3) 0.0199(3) 0.0464(12) Uani 1 2 d S . .
C1 C 0.7500 0.7500 0.1859(6) 0.0283(17) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0277(5) 0.0277(5) 0.0277(5) 0.0034(3) -0.0034(3) 0.0034(3)
N1 0.0359(18) 0.0359(18) 0.036(3) -0.0001(18) 0.0001(18) 0.001(2)
O1 0.0478(17) 0.0478(17) 0.048(2) 0.0063(15) -0.0063(15) 0.018(2)
O2 0.0542(19) 0.0542(19) 0.031(2) -0.0043(13) 0.0043(13) 0.021(2)
C1 0.032(3) 0.032(3) 0.022(4) 0.000 0.000 0.005(4)

_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
Sr1 O2 2.717(4) 12_654 ?
Sr1 O2 2.717(4) 36_666 ?
Sr1 O2 2.717(4) 25_765 ?
Sr1 O2 2.717(4) 30_655 ?
Sr1 O2 2.717(4) 6_665 ?
Sr1 O2 2.717(4) . ?
Sr1 O1 2.811(4) 36_666 ?
Sr1 O1 2.811(4) 12_654 ?
Sr1 O1 2.811(4) . ?
Sr1 O1 2.811(4) 30_655 ?
Sr1 O1 2.811(4) 6_665 ?
Sr1 O1 2.811(4) 25_765 ?
N1 O1 1.247(6) . ?
N1 O2 1.248(5) . ?
N1 C1 1.364(6) . ?
C1 N1 1.364(6) 2_665 ?
C1 C1 1.457(14) 3_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
O2 Sr1 O2 180.0 12_654 36_666 ?
O2 Sr1 O2 112.29(12) 12_654 25_765 ?
O2 Sr1 O2 67.71(12) 36_666 25_765 ?
O2 Sr1 O2 112.29(12) 12_654 30_655 ?
O2 Sr1 O2 67.71(12) 36_666 30_655 ?
O2 Sr1 O2 67.71(12) 25_765 30_655 ?
O2 Sr1 O2 67.71(12) 12_654 6_665 ?
O2 Sr1 O2 112.29(12) 36_666 6_665 ?
O2 Sr1 O2 112.29(12) 25_765 6_665 ?
O2 Sr1 O2 180.00(9) 30_655 6_665 ?
O2 Sr1 O2 67.71(12) 12_654 . ?
O2 Sr1 O2 112.29(12) 36_666 . ?
O2 Sr1 O2 180.0 25_765 . ?
O2 Sr1 O2 112.29(12) 30_655 . ?
O2 Sr1 O2 67.71(12) 6_665 . ?
O2 Sr1 O1 134.22(11) 12_654 36_666 ?
O2 Sr1 O1 45.78(11) 36_666 36_666 ?
O2 Sr1 O1 105.36(7) 25_765 36_666 ?
O2 Sr1 O1 105.36(7) 30_655 36_666 ?
O2 Sr1 O1 74.64(7) 6_665 36_666 ?
O2 Sr1 O1 74.64(7) . 36_666 ?
O2 Sr1 O1 45.78(11) 12_654 12_654 ?
O2 Sr1 O1 134.22(11) 36_666 12_654 ?
O2 Sr1 O1 74.64(7) 25_765 12_654 ?
O2 Sr1 O1 74.64(7) 30_655 12_654 ?
O2 Sr1 O1 105.36(7) 6_665 12_654 ?
O2 Sr1 O1 105.36(7) . 12_654 ?
O1 Sr1 O1 180.0 36_666 12_654 ?
O2 Sr1 O1 105.36(7) 12_654 . ?
O2 Sr1 O1 74.64(7) 36_666 . ?
O2 Sr1 O1 134.22(11) 25_765 . ?
O2 Sr1 O1 74.64(7) 30_655 . ?
O2 Sr1 O1 105.36(7) 6_665 . ?
O2 Sr1 O1 45.78(11) . . ?
O1 Sr1 O1 60.53(2) 36_666 . ?
O1 Sr1 O1 119.47(2) 12_654 . ?
O2 Sr1 O1 74.64(7) 12_654 30_655 ?
O2 Sr1 O1 105.36(7) 36_666 30_655 ?
O2 Sr1 O1 105.36(7) 25_765 30_655 ?
O2 Sr1 O1 45.78(11) 30_655 30_655 ?
O2 Sr1 O1 134.22(11) 6_665 30_655 ?
O2 Sr1 O1 74.64(7) . 30_655 ?
O1 Sr1 O1 119.47(2) 36_666 30_655 ?
O1 Sr1 O1 60.53(2) 12_654 30_655 ?
O1 Sr1 O1 60.53(2) . 30_655 ?
O2 Sr1 O1 105.36(7) 12_654 6_665 ?
O2 Sr1 O1 74.64(7) 36_666 6_665 ?
O2 Sr1 O1 74.64(7) 25_765 6_665 ?
O2 Sr1 O1 134.22(11) 30_655 6_665 ?
O2 Sr1 O1 45.78(11) 6_665 6_665 ?
O2 Sr1 O1 105.36(7) . 6_665 ?
O1 Sr1 O1 60.53(2) 36_666 6_665 ?
O1 Sr1 O1 119.47(2) 12_654 6_665 ?
O1 Sr1 O1 119.47(2) . 6_665 ?
O1 Sr1 O1 180.0 30_655 6_665 ?
O2 Sr1 O1 74.64(7) 12_654 25_765 ?
O2 Sr1 O1 105.36(7) 36_666 25_765 ?
O2 Sr1 O1 45.78(11) 25_765 25_765 ?
O2 Sr1 O1 105.36(7) 30_655 25_765 ?
O2 Sr1 O1 74.64(7) 6_665 25_765 ?
O2 Sr1 O1 134.22(11) . 25_765 ?
O1 Sr1 O1 119.47(2) 36_666 25_765 ?
O1 Sr1 O1 60.53(2) 12_654 25_765 ?
O1 Sr1 O1 180.0 . 25_765 ?
O1 Sr1 O1 119.47(2) 30_655 25_765 ?
O1 Sr1 O1 60.53(2) 6_665 25_765 ?
O1 N1 O2 119.1(5) . . ?
O1 N1 C1 117.6(4) . . ?
O2 N1 C1 123.2(5) . . ?
N1 O1 Sr1 95.3(3) . . ?
N1 O2 Sr1 99.8(3) . . ?
N1 C1 N1 123.6(6) . 2_665 ?
N1 C1 C1 118.2(3) . 3_655 ?
N1 C1 C1 118.2(3) 2_665 3_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_200102i
_database_code_depnum_ccdc_archive 'CCDC 2093792'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Barium tetranitroethide 
;
_chemical_name_common            'Barium tetranitroethide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H8 Ba2 N8 O20'
_chemical_formula_weight         762.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.1144(7)
_cell_length_b                   8.3556(8)
_cell_length_c                   15.7942(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.225(2)
_cell_angle_gamma                90.00
_cell_volume                     938.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3512
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.018

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    4.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2784
_exptl_absorpt_correction_T_max  0.3590
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4308
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1655
_reflns_number_gt                1546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+2.1867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0513(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1655
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.59575(4) 0.72485(4) 0.558063(18) 0.01862(19) Uani 1 1 d . . .
C1 C 0.9808(7) 0.5382(6) 0.7802(3) 0.0176(11) Uani 1 1 d . . .
C2 C 0.0945(7) 1.0552(6) 0.6364(3) 0.0165(10) Uani 1 1 d . . .
N1 N 0.8706(6) 0.5865(5) 0.7118(3) 0.0188(10) Uani 1 1 d . . .
N2 N 1.1643(6) 0.4906(5) 0.7705(3) 0.0204(10) Uani 1 1 d . . .
N3 N 0.2382(6) 0.9572(5) 0.6107(3) 0.0182(10) Uani 1 1 d . . .
N4 N 0.0208(6) 1.1708(5) 0.5839(3) 0.0183(9) Uani 1 1 d . . .
O1 O 0.7035(5) 0.6244(5) 0.7270(2) 0.0310(10) Uani 1 1 d . . .
O2 O 0.9279(5) 0.5966(5) 0.6377(2) 0.0259(9) Uani 1 1 d . . .
O3 O 1.2563(5) 0.4603(5) 0.8372(2) 0.0295(10) Uani 1 1 d . . .
O4 O 1.2390(6) 0.4796(6) 0.7003(2) 0.0360(11) Uani 1 1 d . . .
O5 O 0.2848(6) 0.8452(5) 0.6589(2) 0.0273(9) Uani 1 1 d . . .
O6 O 0.3271(5) 0.9799(5) 0.5440(2) 0.0288(9) Uani 1 1 d . . .
O7 O 0.0677(6) 1.1886(5) 0.5084(3) 0.0310(10) Uani 1 1 d . . .
O8 O -0.1026(6) 1.2593(5) 0.6141(3) 0.0324(10) Uani 1 1 d . . .
O9 O 0.2552(5) 0.5532(5) 0.5265(2) 0.0238(8) Uani 1 1 d . . .
H9A H 0.1794 0.6053 0.4946 0.029 Uiso 1 1 d R . .
H9B H 0.2013 0.5283 0.5722 0.029 Uiso 1 1 d R . .
O10 O 0.4926(7) 0.6845(8) 0.3873(3) 0.0626(17) Uani 1 1 d . . .
H10B H 0.3755 0.6671 0.3805 0.075 Uiso 1 1 d R . .
H10C H 0.5554 0.6109 0.3638 0.075 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0170(2) 0.0233(3) 0.0155(2) -0.00440(12) -0.00047(13) 0.00277(12)
C1 0.019(3) 0.018(3) 0.016(2) 0.004(2) -0.001(2) 0.005(2)
C2 0.018(3) 0.018(3) 0.014(2) 0.001(2) -0.001(2) 0.006(2)
N1 0.021(2) 0.017(2) 0.018(2) 0.0000(18) 0.0014(18) -0.0013(19)
N2 0.021(2) 0.023(3) 0.018(2) 0.0022(19) 0.0037(19) 0.003(2)
N3 0.016(2) 0.021(2) 0.017(2) -0.0025(19) -0.0005(18) 0.0012(19)
N4 0.018(2) 0.020(2) 0.018(2) 0.0022(18) 0.0011(18) -0.0014(19)
O1 0.022(2) 0.044(3) 0.027(2) 0.0049(19) 0.0010(17) 0.0074(19)
O2 0.027(2) 0.038(2) 0.0132(19) 0.0016(17) 0.0005(15) 0.0051(19)
O3 0.030(2) 0.040(3) 0.018(2) 0.0066(18) -0.0031(17) 0.0127(19)
O4 0.035(2) 0.057(3) 0.016(2) 0.0048(19) 0.0132(17) 0.020(2)
O5 0.033(2) 0.021(2) 0.028(2) 0.0036(18) 0.0042(17) 0.0081(18)
O6 0.026(2) 0.038(2) 0.023(2) 0.0049(18) 0.0141(17) 0.0067(19)
O7 0.028(2) 0.043(3) 0.022(2) 0.0123(19) 0.0020(17) 0.000(2)
O8 0.033(2) 0.027(2) 0.038(3) 0.0018(18) 0.007(2) 0.0138(19)
O9 0.0230(19) 0.029(2) 0.0193(19) -0.0002(16) -0.0002(16) 0.0014(17)
O10 0.037(3) 0.128(5) 0.023(2) -0.007(3) 0.000(2) 0.042(3)

_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 O7 2.732(4) 3_676 ?
Ba1 O3 2.764(4) 2_756 ?
Ba1 O10 2.800(5) . ?
Ba1 O9 2.850(4) . ?
Ba1 O2 2.862(4) . ?
Ba1 O6 2.868(4) . ?
Ba1 O1 2.885(4) . ?
Ba1 O9 2.893(4) 3_666 ?
Ba1 O5 2.932(4) . ?
Ba1 O6 3.004(4) 3_676 ?
Ba1 Ba1 4.3854(7) 3_666 ?
C1 N2 1.377(6) . ?
C1 N1 1.382(6) . ?
C1 C2 1.439(7) 2_646 ?
C2 N4 1.370(7) . ?
C2 N3 1.378(6) . ?
C2 C1 1.439(7) 2_656 ?
N1 O2 1.249(5) . ?
N1 O1 1.259(6) . ?
N2 O4 1.243(5) . ?
N2 O3 1.255(6) . ?
N3 O5 1.247(6) . ?
N3 O6 1.255(5) . ?
N4 O8 1.250(6) . ?
N4 O7 1.255(6) . ?
O3 Ba1 2.764(4) 2_746 ?
O6 Ba1 3.004(4) 3_676 ?
O7 Ba1 2.732(4) 3_676 ?
O9 Ba1 2.893(4) 3_666 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8500 . ?

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
O7 Ba1 O3 73.48(12) 3_676 2_756 ?
O7 Ba1 O10 82.88(14) 3_676 . ?
O3 Ba1 O10 138.64(17) 2_756 . ?
O7 Ba1 O9 144.56(12) 3_676 . ?
O3 Ba1 O9 140.74(11) 2_756 . ?
O10 Ba1 O9 64.31(15) . . ?
O7 Ba1 O2 62.97(11) 3_676 . ?
O3 Ba1 O2 72.73(12) 2_756 . ?
O10 Ba1 O2 125.12(12) . . ?
O9 Ba1 O2 125.41(11) . . ?
O7 Ba1 O6 111.21(12) 3_676 . ?
O3 Ba1 O6 76.24(12) 2_756 . ?
O10 Ba1 O6 81.62(13) . . ?
O9 Ba1 O6 78.33(11) . . ?
O2 Ba1 O6 148.77(12) . . ?
O7 Ba1 O1 102.38(11) 3_676 . ?
O3 Ba1 O1 64.12(12) 2_756 . ?
O10 Ba1 O1 156.16(17) . . ?
O9 Ba1 O1 102.91(11) . . ?
O2 Ba1 O1 44.26(10) . . ?
O6 Ba1 O1 116.83(11) . . ?
O7 Ba1 O9 72.68(12) 3_676 3_666 ?
O3 Ba1 O9 135.18(11) 2_756 3_666 ?
O10 Ba1 O9 63.23(13) . 3_666 ?
O9 Ba1 O9 80.43(11) . 3_666 ?
O2 Ba1 O9 66.10(11) . 3_666 ?
O6 Ba1 O9 144.22(11) . 3_666 ?
O1 Ba1 O9 95.78(11) . 3_666 ?
O7 Ba1 O5 142.71(13) 3_676 . ?
O3 Ba1 O5 73.31(11) 2_756 . ?
O10 Ba1 O5 112.30(12) . . ?
O9 Ba1 O5 67.62(11) . . ?
O2 Ba1 O5 121.01(11) . . ?
O6 Ba1 O5 43.77(10) . . ?
O1 Ba1 O5 77.63(11) . . ?
O9 Ba1 O5 144.57(11) 3_666 . ?
O7 Ba1 O6 53.49(11) 3_676 3_676 ?
O3 Ba1 O6 70.40(11) 2_756 3_676 ?
O10 Ba1 O6 68.25(16) . 3_676 ?
O9 Ba1 O6 118.93(11) . 3_676 ?
O2 Ba1 O6 112.63(11) . 3_676 ?
O6 Ba1 O6 58.48(12) . 3_676 ?
O1 Ba1 O6 133.40(12) . 3_676 ?
O9 Ba1 O6 109.82(11) 3_666 3_676 ?
O5 Ba1 O6 99.11(10) . 3_676 ?
O7 Ba1 Ba1 109.46(10) 3_676 3_666 ?
O3 Ba1 Ba1 166.19(9) 2_756 3_666 ?
O10 Ba1 Ba1 54.64(14) . 3_666 ?
O9 Ba1 Ba1 40.57(7) . 3_666 ?
O2 Ba1 Ba1 96.28(8) . 3_666 ?
O6 Ba1 Ba1 113.80(9) . 3_666 ?
O1 Ba1 Ba1 102.22(9) . 3_666 ?
O9 Ba1 Ba1 39.85(7) 3_666 3_666 ?
O5 Ba1 Ba1 106.86(8) . 3_666 ?
O6 Ba1 Ba1 122.55(8) 3_676 3_666 ?
N2 C1 N1 121.3(4) . . ?
N2 C1 C2 120.2(4) . 2_646 ?
N1 C1 C2 118.1(4) . 2_646 ?
N4 C2 N3 121.2(4) . . ?
N4 C2 C1 118.6(4) . 2_656 ?
N3 C2 C1 120.3(4) . 2_656 ?
O2 N1 O1 119.4(4) . . ?
O2 N1 C1 124.1(4) . . ?
O1 N1 C1 116.5(4) . . ?
O4 N2 O3 120.6(4) . . ?
O4 N2 C1 123.1(4) . . ?
O3 N2 C1 116.3(4) . . ?
O5 N3 O6 119.6(4) . . ?
O5 N3 C2 117.1(4) . . ?
O6 N3 C2 123.2(4) . . ?
O8 N4 O7 119.7(4) . . ?
O8 N4 C2 116.7(4) . . ?
O7 N4 C2 123.6(4) . . ?
N1 O1 Ba1 97.5(3) . . ?
N1 O2 Ba1 98.9(3) . . ?
N2 O3 Ba1 146.2(4) . 2_746 ?
N3 O5 Ba1 96.8(3) . . ?
N3 O6 Ba1 99.8(3) . . ?
N3 O6 Ba1 132.5(3) . 3_676 ?
Ba1 O6 Ba1 121.52(12) . 3_676 ?
N4 O7 Ba1 130.5(3) . 3_676 ?
Ba1 O9 Ba1 99.57(11) . 3_666 ?
Ba1 O9 H9A 111.9 . . ?
Ba1 O9 H9A 111.8 3_666 . ?
Ba1 O9 H9B 111.9 . . ?
Ba1 O9 H9B 111.8 3_666 . ?
H9A O9 H9B 109.6 . . ?
Ba1 O10 H10B 112.3 . . ?
Ba1 O10 H10C 112.3 . . ?
H10B O10 H10C 110.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 O2 -2.7(8) . . . . ?
C2 C1 N1 O2 170.7(5) 2_646 . . . ?
N2 C1 N1 O1 178.5(5) . . . . ?
C2 C1 N1 O1 -8.1(7) 2_646 . . . ?
N1 C1 N2 O4 -4.0(8) . . . . ?
C2 C1 N2 O4 -177.2(5) 2_646 . . . ?
N1 C1 N2 O3 174.9(5) . . . . ?
C2 C1 N2 O3 1.7(8) 2_646 . . . ?
N4 C2 N3 O5 -173.2(5) . . . . ?
C1 C2 N3 O5 7.1(7) 2_656 . . . ?
N4 C2 N3 O6 9.8(8) . . . . ?
C1 C2 N3 O6 -169.9(5) 2_656 . . . ?
N3 C2 N4 O8 -176.5(5) . . . . ?
C1 C2 N4 O8 3.2(7) 2_656 . . . ?
N3 C2 N4 O7 5.2(8) . . . . ?
C1 C2 N4 O7 -175.1(5) 2_656 . . . ?
O2 N1 O1 Ba1 -2.5(5) . . . . ?
C1 N1 O1 Ba1 176.4(4) . . . . ?
O7 Ba1 O1 N1 -25.5(3) 3_676 . . . ?
O3 Ba1 O1 N1 -90.0(3) 2_756 . . . ?
O10 Ba1 O1 N1 75.0(4) . . . . ?
O9 Ba1 O1 N1 129.4(3) . . . . ?
O2 Ba1 O1 N1 1.4(3) . . . . ?
O6 Ba1 O1 N1 -147.3(3) . . . . ?
O9 Ba1 O1 N1 48.0(3) 3_666 . . . ?
O5 Ba1 O1 N1 -167.3(3) . . . . ?
O6 Ba1 O1 N1 -76.4(3) 3_676 . . . ?
Ba1 Ba1 O1 N1 87.8(3) 3_666 . . . ?
O1 N1 O2 Ba1 2.6(5) . . . . ?
C1 N1 O2 Ba1 -176.3(4) . . . . ?
O7 Ba1 O2 N1 148.8(3) 3_676 . . . ?
O3 Ba1 O2 N1 69.0(3) 2_756 . . . ?
O10 Ba1 O2 N1 -153.1(3) . . . . ?
O9 Ba1 O2 N1 -71.7(3) . . . . ?
O6 Ba1 O2 N1 62.2(4) . . . . ?
O1 Ba1 O2 N1 -1.4(3) . . . . ?
O9 Ba1 O2 N1 -129.2(3) 3_666 . . . ?
O5 Ba1 O2 N1 11.5(3) . . . . ?
O6 Ba1 O2 N1 128.3(3) 3_676 . . . ?
Ba1 Ba1 O2 N1 -102.5(3) 3_666 . . . ?
O4 N2 O3 Ba1 -77.1(7) . . . 2_746 ?
C1 N2 O3 Ba1 104.0(6) . . . 2_746 ?
O6 N3 O5 Ba1 -0.2(5) . . . . ?
C2 N3 O5 Ba1 -177.3(4) . . . . ?
O7 Ba1 O5 N3 59.6(4) 3_676 . . . ?
O3 Ba1 O5 N3 87.5(3) 2_756 . . . ?
O10 Ba1 O5 N3 -48.9(3) . . . . ?
O9 Ba1 O5 N3 -96.4(3) . . . . ?
O2 Ba1 O5 N3 144.7(3) . . . . ?
O6 Ba1 O5 N3 0.1(3) . . . . ?
O1 Ba1 O5 N3 153.9(3) . . . . ?
O9 Ba1 O5 N3 -123.6(3) 3_666 . . . ?
O6 Ba1 O5 N3 21.2(3) 3_676 . . . ?
Ba1 Ba1 O5 N3 -106.9(3) 3_666 . . . ?
O5 N3 O6 Ba1 0.2(5) . . . . ?
C2 N3 O6 Ba1 177.1(4) . . . . ?
O5 N3 O6 Ba1 -151.1(4) . . . 3_676 ?
C2 N3 O6 Ba1 25.8(7) . . . 3_676 ?
O7 Ba1 O6 N3 -146.1(3) 3_676 . . . ?
O3 Ba1 O6 N3 -80.2(3) 2_756 . . . ?
O10 Ba1 O6 N3 135.0(3) . . . . ?
O9 Ba1 O6 N3 69.6(3) . . . . ?
O2 Ba1 O6 N3 -73.6(4) . . . . ?
O1 Ba1 O6 N3 -29.1(3) . . . . ?
O9 Ba1 O6 N3 124.4(3) 3_666 . . . ?
O5 Ba1 O6 N3 -0.1(3) . . . . ?
O6 Ba1 O6 N3 -155.5(4) 3_676 . . . ?
Ba1 Ba1 O6 N3 89.7(3) 3_666 . . . ?
O7 Ba1 O6 Ba1 9.4(2) 3_676 . . 3_676 ?
O3 Ba1 O6 Ba1 75.23(16) 2_756 . . 3_676 ?
O10 Ba1 O6 Ba1 -69.57(19) . . . 3_676 ?
O9 Ba1 O6 Ba1 -134.93(17) . . . 3_676 ?
O2 Ba1 O6 Ba1 81.9(2) . . . 3_676 ?
O1 Ba1 O6 Ba1 126.37(15) . . . 3_676 ?
O9 Ba1 O6 Ba1 -80.2(2) 3_666 . . 3_676 ?
O5 Ba1 O6 Ba1 155.3(3) . . . 3_676 ?
O6 Ba1 O6 Ba1 0.0 3_676 . . 3_676 ?
Ba1 Ba1 O6 Ba1 -114.79(14) 3_666 . . 3_676 ?
O8 N4 O7 Ba1 116.7(5) . . . 3_676 ?
C2 N4 O7 Ba1 -65.0(6) . . . 3_676 ?
O7 Ba1 O9 Ba1 40.7(2) 3_676 . . 3_666 ?
O3 Ba1 O9 Ba1 -158.50(14) 2_756 . . 3_666 ?
O10 Ba1 O9 Ba1 64.81(15) . . . 3_666 ?
O2 Ba1 O9 Ba1 -51.39(16) . . . 3_666 ?
O6 Ba1 O9 Ba1 151.04(12) . . . 3_666 ?
O1 Ba1 O9 Ba1 -93.79(12) . . . 3_666 ?
O9 Ba1 O9 Ba1 0.0 3_666 . . 3_666 ?
O5 Ba1 O9 Ba1 -164.39(14) . . . 3_666 ?
O6 Ba1 O9 Ba1 107.44(12) 3_676 . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_191223g
_database_code_depnum_ccdc_archive 'CCDC 2102271'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 dicesium tetranitroethide 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 Cs2 N4 O8'
_chemical_formula_weight         473.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.3059(8)
_cell_length_b                   12.8210(11)
_cell_length_c                   9.6371(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.877(2)
_cell_angle_gamma                90.00
_cell_volume                     1016.57(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2884
_cell_measurement_theta_min      2.659
_cell_measurement_theta_max      28.588

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    7.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1606
_exptl_absorpt_correction_T_max  0.1811
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4970
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1785
_reflns_number_gt                1558
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0261P)²+2.2315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0437(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1785
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.77737(5) 0.08464(3) 0.64776(4) 0.03678(18) Uani 1 1 d . . .
Cs3 Cs 1.27808(5) 0.21939(3) -0.02057(4) 0.03428(18) Uani 1 1 d . . .
N1 N 0.5764(7) 0.1299(4) 0.2599(6) 0.0395(13) Uani 1 1 d . . .
N2 N 0.7057(6) -0.0352(4) 0.3077(5) 0.0282(11) Uani 1 1 d . . .
N3 N 0.8180(8) 0.0933(5) 0.0312(6) 0.0487(16) Uani 1 1 d . . .
N4 N 0.9703(6) 0.1275(4) 0.2568(5) 0.0357(13) Uani 1 1 d . . .
O1 O 0.5880(7) 0.2174(4) 0.2062(7) 0.0658(17) Uani 1 1 d . . .
O2 O 0.4567(7) 0.1071(4) 0.3151(7) 0.0717(18) Uani 1 1 d . . .
O3 O 0.6029(6) -0.0646(4) 0.3806(5) 0.0514(13) Uani 1 1 d . . .
O4 O 0.8228(6) -0.0929(3) 0.2912(5) 0.0457(12) Uani 1 1 d . . .
O5 O 0.6918(7) 0.0557(6) -0.0304(5) 0.076(2) Uani 1 1 d . . .
O6 O 0.9238(7) 0.1271(6) -0.0337(5) 0.079(2) Uani 1 1 d . . .
O7 O 0.9746(6) 0.1209(4) 0.3879(5) 0.0493(13) Uani 1 1 d . . .
O8 O 1.0927(7) 0.1562(6) 0.2095(6) 0.077(2) Uani 1 1 d . . .
C1 C 0.6994(7) 0.0623(5) 0.2464(6) 0.0265(13) Uani 1 1 d . . .
C2 C 0.8318(8) 0.0948(5) 0.1764(6) 0.0338(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0363(3) 0.0432(3) 0.0314(3) -0.00321(18) 0.00663(17) 0.00205(18)
Cs3 0.0371(3) 0.0375(3) 0.0278(2) -0.00087(16) 0.00308(17) -0.00897(17)
N1 0.033(3) 0.037(3) 0.047(3) 0.003(3) -0.001(3) 0.000(3)
N2 0.032(3) 0.026(3) 0.025(3) -0.001(2) 0.002(2) -0.003(2)
N3 0.052(4) 0.073(4) 0.021(3) 0.003(3) 0.005(3) -0.028(3)
N4 0.031(3) 0.048(3) 0.028(3) 0.003(2) 0.004(2) -0.012(3)
O1 0.054(3) 0.032(3) 0.104(5) 0.030(3) -0.013(3) 0.003(2)
O2 0.053(3) 0.051(3) 0.123(5) 0.005(3) 0.053(4) 0.011(3)
O3 0.050(3) 0.050(3) 0.058(3) 0.024(2) 0.021(3) -0.005(2)
O4 0.045(3) 0.038(3) 0.054(3) -0.005(2) 0.007(2) 0.010(2)
O5 0.061(4) 0.131(6) 0.032(3) 0.002(3) -0.006(3) -0.057(4)
O6 0.067(4) 0.143(6) 0.028(3) 0.009(3) 0.009(3) -0.057(4)
O7 0.046(3) 0.076(4) 0.024(2) -0.001(2) 0.000(2) -0.015(3)
O8 0.047(3) 0.143(6) 0.040(3) 0.007(3) 0.007(3) -0.050(4)
C1 0.022(3) 0.031(3) 0.027(3) 0.004(2) 0.003(2) -0.003(3)
C2 0.029(3) 0.049(4) 0.024(3) 0.009(3) 0.003(3) -0.007(3)

_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
Cs1 O1 3.078(5) 4_566 ?
Cs1 O3 3.143(5) 3_656 ?
Cs1 O2 3.185(6) 3_656 ?
Cs1 O6 3.190(5) 1_556 ?
Cs1 O7 3.209(5) . ?
Cs1 O4 3.294(5) 3_756 ?
Cs1 O5 3.297(5) 1_556 ?
Cs1 O3 3.371(6) . ?
Cs1 O7 3.391(6) 3_756 ?
Cs1 N4 3.479(6) 3_756 ?
Cs1 O8 3.491(7) 3_756 ?
Cs1 N3 3.666(5) 1_556 ?
Cs3 O8 2.980(5) . ?
Cs3 O4 3.088(5) 3_755 ?
Cs3 O1 3.140(6) 1_655 ?
Cs3 O6 3.158(5) . ?
Cs3 O3 3.178(5) 2_755 ?
Cs3 O2 3.209(5) 4_665 ?
Cs3 O8 3.253(6) 4_565 ?
Cs3 O7 3.274(5) 4_565 ?
Cs3 O4 3.448(5) 2_755 ?
Cs3 O5 3.565(7) 3_755 ?
Cs3 N1 3.595(5) 1_655 ?
Cs3 N2 3.655(5) 3_755 ?
N1 O2 1.226(7) . ?
N1 O1 1.245(7) . ?
N1 C1 1.360(8) . ?
N1 Cs3 3.595(5) 1_455 ?
N2 O3 1.237(6) . ?
N2 O4 1.250(6) . ?
N2 C1 1.381(7) . ?
N2 Cs3 3.655(5) 3_755 ?
N2 Cs3 3.748(5) 2_745 ?
N3 O6 1.226(7) . ?
N3 O5 1.230(7) . ?
N3 C2 1.388(8) . ?
N3 Cs1 3.666(5) 1_554 ?
N4 O8 1.226(7) . ?
N4 O7 1.262(6) . ?
N4 C2 1.363(8) . ?
N4 Cs1 3.479(6) 3_756 ?
N4 Cs3 3.673(5) 4_566 ?
O1 Cs1 3.078(5) 4_565 ?
O1 Cs3 3.140(6) 1_455 ?
O2 Cs1 3.185(6) 3_656 ?
O2 Cs3 3.209(5) 4_466 ?
O2 Cs3 3.664(7) 1_455 ?
O3 Cs1 3.143(5) 3_656 ?
O3 Cs3 3.178(5) 2_745 ?
O4 Cs3 3.088(5) 3_755 ?
O4 Cs1 3.294(5) 3_756 ?
O4 Cs3 3.448(5) 2_745 ?
O5 Cs1 3.297(5) 1_554 ?
O5 Cs3 3.565(7) 3_755 ?
O6 Cs1 3.190(5) 1_554 ?
O7 Cs3 3.274(5) 4_566 ?
O7 Cs1 3.391(6) 3_756 ?
O8 Cs3 3.253(6) 4_566 ?
O8 Cs1 3.491(7) 3_756 ?
C1 C2 1.429(8) . ?

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 Cs1 O3 63.30(14) 4_566 3_656 ?
O1 Cs1 O2 106.31(15) 4_566 3_656 ?
O3 Cs1 O2 47.56(13) 3_656 3_656 ?
O1 Cs1 O6 79.64(19) 4_566 1_556 ?
O3 Cs1 O6 110.10(14) 3_656 1_556 ?
O2 Cs1 O6 100.47(16) 3_656 1_556 ?
O1 Cs1 O7 110.60(17) 4_566 . ?
O3 Cs1 O7 123.94(13) 3_656 . ?
O2 Cs1 O7 125.75(15) 3_656 . ?
O6 Cs1 O7 123.94(13) 1_556 . ?
O1 Cs1 O4 117.95(12) 4_566 3_756 ?
O3 Cs1 O4 174.06(12) 3_656 3_756 ?
O2 Cs1 O4 128.37(13) 3_656 3_756 ?
O6 Cs1 O4 65.21(14) 1_556 3_756 ?
O7 Cs1 O4 61.61(12) . 3_756 ?
O1 Cs1 O5 74.9(2) 4_566 1_556 ?
O3 Cs1 O5 74.28(14) 3_656 1_556 ?
O2 Cs1 O5 66.03(16) 3_656 1_556 ?
O6 Cs1 O5 38.44(13) 1_556 1_556 ?
O7 Cs1 O5 161.73(13) . 1_556 ?
O4 Cs1 O5 100.24(13) 3_756 1_556 ?
O1 Cs1 O3 115.51(14) 4_566 . ?
O3 Cs1 O3 64.24(16) 3_656 . ?
O2 Cs1 O3 56.11(15) 3_656 . ?
O6 Cs1 O3 154.03(14) 1_556 . ?
O7 Cs1 O3 72.44(12) . . ?
O4 Cs1 O3 118.16(12) 3_756 . ?
O5 Cs1 O3 121.94(12) 1_556 . ?
O1 Cs1 O7 172.73(13) 4_566 3_756 ?
O3 Cs1 O7 123.01(12) 3_656 3_756 ?
O2 Cs1 O7 78.47(13) 3_656 3_756 ?
O6 Cs1 O7 94.21(16) 1_556 3_756 ?
O7 Cs1 O7 69.58(15) . 3_756 ?
O4 Cs1 O7 55.35(11) 3_756 3_756 ?
O5 Cs1 O7 102.72(16) 1_556 3_756 ?
O3 Cs1 O7 71.65(12) . 3_756 ?
O1 Cs1 N4 154.22(15) 4_566 3_756 ?
O3 Cs1 N4 121.39(12) 3_656 3_756 ?
O2 Cs1 N4 73.84(13) 3_656 3_756 ?
O6 Cs1 N4 75.10(16) 1_556 3_756 ?
O7 Cs1 N4 88.05(13) . 3_756 ?
O4 Cs1 N4 54.69(11) 3_756 3_756 ?
O5 Cs1 N4 82.13(16) 1_556 3_756 ?
O3 Cs1 N4 86.47(12) . 3_756 ?
O7 Cs1 N4 21.11(11) 3_756 3_756 ?
O1 Cs1 O8 142.70(16) 4_566 3_756 ?
O3 Cs1 O8 102.40(12) 3_656 3_756 ?
O2 Cs1 O8 55.48(14) 3_656 3_756 ?
O6 Cs1 O8 73.47(17) 1_556 3_756 ?
O7 Cs1 O8 105.79(14) . 3_756 ?
O4 Cs1 O8 73.05(12) 3_756 3_756 ?
O5 Cs1 O8 67.96(17) 1_556 3_756 ?
O3 Cs1 O8 82.88(13) . 3_756 ?
O7 Cs1 O8 36.21(12) 3_756 3_756 ?
N4 Cs1 O8 20.27(11) 3_756 3_756 ?
O1 Cs1 N3 76.67(17) 4_566 1_556 ?
O3 Cs1 N3 92.45(14) 3_656 1_556 ?
O2 Cs1 N3 83.30(16) 3_656 1_556 ?
O6 Cs1 N3 19.01(12) 1_556 1_556 ?
O7 Cs1 N3 142.75(13) . 1_556 ?
O4 Cs1 N3 82.40(13) 3_756 1_556 ?
O5 Cs1 N3 19.43(12) 1_556 1_556 ?
O3 Cs1 N3 139.23(12) . 1_556 ?
O7 Cs1 N3 98.76(13) 3_756 1_556 ?
N4 Cs1 N3 77.78(14) 3_756 1_556 ?
O8 Cs1 N3 69.44(14) 3_756 1_556 ?
O8 Cs3 O4 112.19(15) . 3_755 ?
O8 Cs3 O1 86.43(16) . 1_655 ?
O4 Cs3 O1 133.27(15) 3_755 1_655 ?
O8 Cs3 O6 49.79(14) . . ?
O4 Cs3 O6 68.02(14) 3_755 . ?
O1 Cs3 O6 134.06(15) 1_655 . ?
O8 Cs3 O3 94.79(16) . 2_755 ?
O4 Cs3 O3 148.06(13) 3_755 2_755 ?
O1 Cs3 O3 62.22(13) 1_655 2_755 ?
O6 Cs3 O3 125.27(16) . 2_755 ?
O8 Cs3 O2 151.21(17) . 4_665 ?
O4 Cs3 O2 92.15(15) 3_755 4_665 ?
O1 Cs3 O2 87.63(16) 1_655 4_665 ?
O6 Cs3 O2 136.97(17) . 4_665 ?
O3 Cs3 O2 57.82(15) 2_755 4_665 ?
O8 Cs3 O8 119.5(2) . 4_565 ?
O4 Cs3 O8 62.49(15) 3_755 4_565 ?
O1 Cs3 O8 144.43(16) 1_655 4_565 ?
O6 Cs3 O8 79.35(16) . 4_565 ?
O3 Cs3 O8 89.87(16) 2_755 4_565 ?
O2 Cs3 O8 57.71(17) 4_665 4_565 ?
O8 Cs3 O7 85.02(16) . 4_565 ?
O4 Cs3 O7 89.49(12) 3_755 4_565 ?
O1 Cs3 O7 136.05(14) 1_655 4_565 ?
O6 Cs3 O7 62.92(17) . 4_565 ?
O3 Cs3 O7 75.67(13) 2_755 4_565 ?
O2 Cs3 O7 79.88(14) 4_665 4_565 ?
O8 Cs3 O7 38.30(12) 4_565 4_565 ?
O8 Cs3 O4 61.10(16) . 2_755 ?
O4 Cs3 O4 147.81(16) 3_755 2_755 ?
O1 Cs3 O4 78.91(15) 1_655 2_755 ?
O6 Cs3 O4 88.86(15) . 2_755 ?
O3 Cs3 O4 37.68(12) 2_755 2_755 ?
O2 Cs3 O4 90.11(13) 4_665 2_755 ?
O8 Cs3 O4 92.31(13) 4_565 2_755 ?
O7 Cs3 O4 59.35(12) 4_565 2_755 ?
O8 Cs3 O5 70.27(18) . 3_755 ?
O4 Cs3 O5 66.58(12) 3_755 3_755 ?
O1 Cs3 O5 82.00(12) 1_655 3_755 ?
O6 Cs3 O5 71.48(17) . 3_755 ?
O3 Cs3 O5 142.35(13) 2_755 3_755 ?
O2 Cs3 O5 136.48(14) 4_665 3_755 ?
O8 Cs3 O5 127.71(15) 4_565 3_755 ?
O7 Cs3 O5 133.87(14) 4_565 3_755 ?
O4 Cs3 O5 128.39(12) 2_755 3_755 ?
O8 Cs3 N1 74.16(15) . 1_655 ?
O4 Cs3 N1 123.15(13) 3_755 1_655 ?
O1 Cs3 N1 19.86(12) 1_655 1_655 ?
O6 Cs3 N1 116.94(14) . 1_655 ?
O3 Cs3 N1 79.44(13) 2_755 1_655 ?
O2 Cs3 N1 105.93(16) 4_665 1_655 ?
O8 Cs3 N1 163.64(15) 4_565 1_655 ?
O7 Cs3 N1 145.90(12) 4_565 1_655 ?
O4 Cs3 N1 86.78(12) 2_755 1_655 ?
O5 Cs3 N1 63.43(12) 3_755 1_655 ?
O8 Cs3 N2 117.67(15) . 3_755 ?
O4 Cs3 N2 19.09(11) 3_755 3_755 ?
O1 Cs3 N2 114.20(14) 1_655 3_755 ?
O6 Cs3 N2 81.86(14) . 3_755 ?
O3 Cs3 N2 147.43(12) 2_755 3_755 ?
O2 Cs3 N2 90.38(14) 4_665 3_755 ?
O8 Cs3 N2 76.93(13) 4_565 3_755 ?
O7 Cs3 N2 107.89(12) 4_565 3_755 ?
O4 Cs3 N2 166.89(12) 2_755 3_755 ?
O5 Cs3 N2 57.03(11) 3_755 3_755 ?
N1 Cs3 N2 105.66(12) 1_655 3_755 ?
O2 N1 O1 120.6(6) . . ?
O2 N1 C1 123.6(6) . . ?
O1 N1 C1 115.7(6) . . ?
O2 N1 Cs3 83.5(4) . 1_455 ?
O1 N1 Cs3 59.0(4) . 1_455 ?
C1 N1 Cs3 125.5(4) . 1_455 ?
O3 N2 O4 120.1(5) . . ?
O3 N2 C1 122.1(5) . . ?
O4 N2 C1 117.8(5) . . ?
O3 N2 Cs3 109.5(4) . 3_755 ?
O4 N2 Cs3 53.9(3) . 3_755 ?
C1 N2 Cs3 105.3(3) . 3_755 ?
O3 N2 Cs3 53.8(3) . 2_745 ?
O4 N2 Cs3 66.6(3) . 2_745 ?
C1 N2 Cs3 172.2(4) . 2_745 ?
Cs3 N2 Cs3 82.51(10) 3_755 2_745 ?
O6 N3 O5 121.0(6) . . ?
O6 N3 C2 122.9(6) . . ?
O5 N3 C2 116.0(5) . . ?
O6 N3 Cs1 58.0(3) . 1_554 ?
O5 N3 Cs1 63.1(3) . 1_554 ?
C2 N3 Cs1 178.9(4) . 1_554 ?
O8 N4 O7 118.8(5) . . ?
O8 N4 C2 124.0(5) . . ?
O7 N4 C2 117.1(5) . . ?
O8 N4 Cs1 80.4(4) . 3_756 ?
O7 N4 Cs1 75.5(4) . 3_756 ?
C2 N4 Cs1 110.0(4) . 3_756 ?
O8 N4 Cs3 60.7(3) . 4_566 ?
O7 N4 Cs3 61.9(3) . 4_566 ?
C2 N4 Cs3 164.3(4) . 4_566 ?
Cs1 N4 Cs3 85.28(11) 3_756 4_566 ?
N1 O1 Cs1 152.9(4) . 4_565 ?
N1 O1 Cs3 101.2(4) . 1_455 ?
Cs1 O1 Cs3 104.88(15) 4_565 1_455 ?
N1 O2 Cs1 141.0(4) . 3_656 ?
N1 O2 Cs3 120.4(4) . 4_466 ?
Cs1 O2 Cs3 98.58(14) 3_656 4_466 ?
N1 O2 Cs3 77.1(4) . 1_455 ?
Cs1 O2 Cs3 102.88(19) 3_656 1_455 ?
Cs3 O2 Cs3 90.28(14) 4_466 1_455 ?
N2 O3 Cs1 137.7(4) . 3_656 ?
N2 O3 Cs3 107.9(4) . 2_745 ?
Cs1 O3 Cs3 102.48(13) 3_656 2_745 ?
N2 O3 Cs1 90.2(3) . . ?
Cs1 O3 Cs1 115.76(15) 3_656 . ?
Cs3 O3 Cs1 95.41(14) 2_745 . ?
N2 O4 Cs3 107.0(3) . 3_755 ?
N2 O4 Cs1 137.9(4) . 3_756 ?
Cs3 O4 Cs1 108.54(14) 3_755 3_756 ?
N2 O4 Cs3 94.0(3) . 2_745 ?
Cs3 O4 Cs3 96.50(12) 3_755 2_745 ?
Cs1 O4 Cs3 103.64(13) 3_756 2_745 ?
N3 O5 Cs1 97.5(4) . 1_554 ?
N3 O5 Cs3 106.4(5) . 3_755 ?
Cs1 O5 Cs3 102.75(18) 1_554 3_755 ?
N3 O6 Cs3 147.3(4) . . ?
N3 O6 Cs1 103.0(4) . 1_554 ?
Cs3 O6 Cs1 109.44(14) . 1_554 ?
N4 O7 Cs1 147.5(4) . . ?
N4 O7 Cs3 98.2(3) . 4_566 ?
Cs1 O7 Cs3 109.69(13) . 4_566 ?
N4 O7 Cs1 83.4(4) . 3_756 ?
Cs1 O7 Cs1 110.42(15) . 3_756 ?
Cs3 O7 Cs1 93.29(13) 4_566 3_756 ?
N4 O8 Cs3 153.8(4) . . ?
N4 O8 Cs3 100.1(4) . 4_566 ?
Cs3 O8 Cs3 103.04(15) . 4_566 ?
N4 O8 Cs1 79.3(4) . 3_756 ?
Cs3 O8 Cs1 111.7(2) . 3_756 ?
Cs3 O8 Cs1 91.82(14) 4_566 3_756 ?
N1 C1 N2 121.4(5) . . ?
N1 C1 C2 119.7(5) . . ?
N2 C1 C2 118.7(5) . . ?
N4 C2 N3 121.6(5) . . ?
N4 C2 C1 117.7(5) . . ?
N3 C2 C1 120.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.140
