# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_mo_20181132-1_0m
_database_code_depnum_ccdc_archive 'CCDC 2036169'
loop_
_audit_author_name
_audit_author_address
'yu wang'
;Northwest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 N8 Na2 O10'
_chemical_formula_sum            'C6 H4 N8 Na2 O10'
_chemical_formula_weight         394.15
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.495(3)
_cell_length_b                   9.356(4)
_cell_length_c                   10.190(4)
_cell_angle_alpha                72.347(8)
_cell_angle_beta                 87.502(9)
_cell_angle_gamma                77.247(8)
_cell_volume                     663.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1396
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.777
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1156 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.7192. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_preparation       none
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5650
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.607
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2060
_reflns_number_total             2734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O9-H9A
 0.85 with sigma of 0.002
 O10-H10A
 0.85 with sigma of 0.002
 O10-H10B \\sim O10-H10A \\sim O9-H9B \\sim O9-H9A
 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0918(3) 1.0643(2) 0.1518(2) 0.0256(5) Uani 1 1 d . . . . .
O2 O -0.0775(3) 1.2868(2) 0.1445(2) 0.0308(5) Uani 1 1 d . . . . .
N4 N 0.4320(3) 0.7864(2) 0.6418(2) 0.0173(5) Uani 1 1 d . . . . .
N1 N 0.2110(3) 1.0172(2) 0.4097(2) 0.0155(5) Uani 1 1 d . . . . .
N5 N 0.0344(3) 1.1696(2) 0.2031(2) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.1269(3) 1.1706(2) 0.5493(2) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.3506(3) 0.9518(2) 0.7701(2) 0.0154(5) Uani 1 1 d . . . . .
O6 O 0.6551(3) 0.7309(2) 1.0365(2) 0.0319(5) Uani 1 1 d . . . . .
N8 N 0.6156(3) 0.5655(2) 0.8043(2) 0.0227(5) Uani 1 1 d . . . . .
O5 O 0.3924(3) 0.8789(2) 1.0481(2) 0.0290(5) Uani 1 1 d . . . . .
N7 N 0.5068(3) 0.8083(2) 0.9870(2) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.0479(3) 1.2426(3) 0.4249(3) 0.0143(5) Uani 1 1 d . . . . .
O8 O 0.6306(3) 0.4986(2) 0.7169(2) 0.0414(6) Uani 1 1 d . . . . .
O7 O 0.6819(4) 0.5029(3) 0.9193(3) 0.0684(10) Uani 1 1 d . . . . .
C2 C 0.0983(3) 1.1505(3) 0.3389(3) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.3389(3) 0.9238(3) 0.6489(3) 0.0149(5) Uani 1 1 d . . . . .
C5 C 0.4623(3) 0.8220(3) 0.8463(3) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.2260(3) 1.0370(3) 0.5340(3) 0.0135(5) Uani 1 1 d . . . . .
C6 C 0.5124(3) 0.7208(3) 0.7683(3) 0.0170(6) Uani 1 1 d . . . . .
O3 O -0.0855(3) 1.4881(2) 0.2912(2) 0.0290(5) Uani 1 1 d . . . . .
N6 N -0.0762(3) 1.3903(2) 0.4031(2) 0.0181(5) Uani 1 1 d . . . . .
O4 O -0.1659(3) 1.4111(2) 0.5029(2) 0.0275(5) Uani 1 1 d . . . . .
Na1 Na 0.24111(13) 1.22663(11) 0.75337(11) 0.0205(3) Uani 1 1 d . . . . .
Na2 Na 0.24180(14) 0.80112(12) 0.28994(12) 0.0251(3) Uani 1 1 d . . . . .
O9 O 0.5283(3) 0.6969(2) 0.4025(2) 0.0225(5) Uani 1 1 d D . . . .
O10 O -0.0387(3) 1.2332(2) 0.8646(2) 0.0218(4) Uani 1 1 d D . . . .
H10A H -0.036(6) 1.168(3) 0.9440(16) 0.057(13) Uiso 1 1 d D . . . .
H9A H 0.518(5) 0.716(4) 0.4791(19) 0.054(12) Uiso 1 1 d D . . . .
H9B H 0.579(4) 0.6023(17) 0.422(4) 0.047(11) Uiso 1 1 d D . . . .
H10B H -0.081(6) 1.319(3) 0.880(5) 0.091(17) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N5 1.239(3) . ?
O1 Na2 2.474(2) . ?
O2 N5 1.226(3) . ?
N4 C4 1.341(3) . ?
N4 C6 1.351(3) . ?
N1 C2 1.353(3) . ?
N1 C1 1.347(3) . ?
N1 Na2 2.626(2) . ?
N5 C2 1.431(3) . ?
N2 C3 1.335(3) . ?
N2 C1 1.356(3) . ?
N2 Na1 2.519(2) . ?
N3 C4 1.349(3) . ?
N3 C5 1.347(3) . ?
N3 Na1 2.476(2) . ?
O6 N7 1.219(3) . ?
O6 Na1 2.479(2) 2_677 ?
N8 O8 1.224(3) . ?
N8 O7 1.212(3) . ?
N8 C6 1.431(3) . ?
O5 N7 1.229(3) . ?
O5 Na2 2.629(2) 1_556 ?
N7 C5 1.447(3) . ?
C3 C2 1.392(3) . ?
C3 N6 1.446(3) . ?
O8 Na2 2.777(2) 2_666 ?
C4 C1 1.465(4) . ?
C5 C6 1.394(3) . ?
O3 N6 1.220(3) . ?
O3 Na1 2.574(2) 2_586 ?
N6 O4 1.236(3) . ?
O4 Na2 2.564(2) 2_576 ?
Na1 Na2 3.842(2) 2_676 ?
Na1 Na2 3.740(2) 2_576 ?
Na1 O9 2.375(2) 2_676 ?
Na1 O10 2.338(2) . ?
Na2 O9 2.343(2) . ?
Na2 O10 2.373(2) 2_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 O1 Na2 122.95(16) . . ?
C4 N4 C6 102.7(2) . . ?
C2 N1 Na2 112.79(15) . . ?
C1 N1 C2 102.46(19) . . ?
C1 N1 Na2 141.59(16) . . ?
O1 N5 C2 118.0(2) . . ?
O2 N5 O1 123.2(2) . . ?
O2 N5 C2 118.8(2) . . ?
C3 N2 C1 102.7(2) . . ?
C3 N2 Na1 140.85(16) . . ?
C1 N2 Na1 111.40(15) . . ?
C4 N3 Na1 112.90(15) . . ?
C5 N3 C4 102.5(2) . . ?
C5 N3 Na1 141.58(16) . . ?
N7 O6 Na1 116.36(16) . 2_677 ?
O8 N8 C6 118.0(2) . . ?
O7 N8 O8 121.8(2) . . ?
O7 N8 C6 120.2(2) . . ?
N7 O5 Na2 133.60(17) . 1_556 ?
O6 N7 O5 124.2(2) . . ?
O6 N7 C5 118.6(2) . . ?
O5 N7 C5 117.2(2) . . ?
N2 C3 C2 109.8(2) . . ?
N2 C3 N6 118.6(2) . . ?
C2 C3 N6 131.5(2) . . ?
N8 O8 Na2 136.32(17) . 2_666 ?
N1 C2 N5 119.9(2) . . ?
N1 C2 C3 109.2(2) . . ?
C3 C2 N5 130.5(2) . . ?
N4 C4 N3 116.2(2) . . ?
N4 C4 C1 122.8(2) . . ?
N3 C4 C1 121.0(2) . . ?
N3 C5 N7 118.8(2) . . ?
N3 C5 C6 109.4(2) . . ?
C6 C5 N7 131.7(2) . . ?
N1 C1 N2 115.8(2) . . ?
N1 C1 C4 123.9(2) . . ?
N2 C1 C4 120.3(2) . . ?
N4 C6 N8 119.4(2) . . ?
N4 C6 C5 109.1(2) . . ?
C5 C6 N8 131.3(2) . . ?
N6 O3 Na1 124.44(16) . 2_586 ?
O3 N6 C3 120.0(2) . . ?
O3 N6 O4 123.3(2) . . ?
O4 N6 C3 116.7(2) . . ?
N6 O4 Na2 125.46(15) . 2_576 ?
N2 Na1 O3 101.68(7) . 2_586 ?
N2 Na1 Na2 56.51(6) . 2_576 ?
N2 Na1 Na2 106.60(6) . 2_676 ?
N3 Na1 N2 69.39(7) . . ?
N3 Na1 O6 108.57(8) . 2_677 ?
N3 Na1 O3 170.44(8) . 2_586 ?
N3 Na1 Na2 78.67(6) . 2_676 ?
N3 Na1 Na2 90.50(6) . 2_576 ?
O6 Na1 N2 176.48(9) 2_677 . ?
O6 Na1 O3 80.17(7) 2_677 2_586 ?
O6 Na1 Na2 75.48(6) 2_677 2_676 ?
O6 Na1 Na2 121.19(6) 2_677 2_576 ?
O3 Na1 Na2 81.42(6) 2_586 2_576 ?
O3 Na1 Na2 107.89(6) 2_586 2_676 ?
Na2 Na1 Na2 162.67(4) 2_576 2_676 ?
O9 Na1 N2 82.15(8) 2_676 . ?
O9 Na1 N3 93.04(8) 2_676 . ?
O9 Na1 O6 100.93(8) 2_676 2_677 ?
O9 Na1 O3 88.96(7) 2_676 2_586 ?
O9 Na1 Na2 133.96(7) 2_676 2_576 ?
O9 Na1 Na2 35.20(5) 2_676 2_676 ?
O10 Na1 N2 94.23(8) . . ?
O10 Na1 N3 103.38(8) . . ?
O10 Na1 O6 83.41(8) . 2_677 ?
O10 Na1 O3 73.22(7) . 2_586 ?
O10 Na1 Na2 37.79(6) . 2_576 ?
O10 Na1 Na2 158.17(6) . 2_676 ?
O10 Na1 O9 160.78(8) . 2_676 ?
O1 Na2 N1 63.52(7) . . ?
O1 Na2 O5 69.06(7) . 1_554 ?
O1 Na2 O8 144.27(8) . 2_666 ?
O1 Na2 O4 137.58(8) . 2_576 ?
O1 Na2 Na1 106.11(6) . 2_676 ?
O1 Na2 Na1 76.43(6) . 2_576 ?
N1 Na2 O5 111.12(8) . 1_554 ?
N1 Na2 O8 151.92(8) . 2_666 ?
N1 Na2 Na1 104.06(6) . 2_576 ?
N1 Na2 Na1 92.10(5) . 2_676 ?
O5 Na2 O8 84.96(7) 1_554 2_666 ?
O5 Na2 Na1 110.04(6) 1_554 2_576 ?
O5 Na2 Na1 57.06(5) 1_554 2_676 ?
O8 Na2 Na1 77.20(6) 2_666 2_676 ?
O8 Na2 Na1 90.80(6) 2_666 2_576 ?
O4 Na2 N1 98.14(8) 2_576 . ?
O4 Na2 O5 148.71(7) 2_576 1_554 ?
O4 Na2 O8 63.77(7) 2_576 2_666 ?
O4 Na2 Na1 71.52(6) 2_576 2_576 ?
O4 Na2 Na1 112.81(6) 2_576 2_676 ?
Na1 Na2 Na1 162.67(4) 2_576 2_676 ?
O9 Na2 O1 132.74(8) . . ?
O9 Na2 N1 86.40(7) . . ?
O9 Na2 O5 91.88(8) . 1_554 ?
O9 Na2 O8 69.68(7) . 2_666 ?
O9 Na2 O4 78.76(8) . 2_576 ?
O9 Na2 Na1 149.53(7) . 2_576 ?
O9 Na2 Na1 35.75(6) . 2_676 ?
O9 Na2 O10 143.26(8) . 2_576 ?
O10 Na2 O1 75.00(7) 2_576 . ?
O10 Na2 N1 130.33(8) 2_576 . ?
O10 Na2 O5 75.29(8) 2_576 1_554 ?
O10 Na2 O8 74.93(7) 2_576 2_666 ?
O10 Na2 O4 94.44(8) 2_576 2_576 ?
O10 Na2 Na1 37.13(5) 2_576 2_576 ?
O10 Na2 Na1 126.15(7) 2_576 2_676 ?
Na2 O9 Na1 109.05(9) . 2_676 ?
Na1 O10 Na2 105.09(9) . 2_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0405ca2_0m
_database_code_depnum_ccdc_archive 'CCDC 2036173'
loop_
_audit_author_name
_audit_author_address
'yu wang'
;Northwest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 Ca N8 O13, 2(H2 O)'
_chemical_formula_sum            'C6 H16 Ca N8 O15'
_chemical_formula_weight         480.35
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.7607(12)
_cell_length_b                   6.4070(4)
_cell_length_c                   30.907(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3517.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.341
_cell_measurement_theta_min      2.636
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1056 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.8005. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16456
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2043
_reflns_number_total             3538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      2.277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+8.4080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.002
 O13-H13A = O13-H13B
 0.85 with sigma of 0.002
 O14-H14A = O14-H14B
 0.85 with sigma of 0.002
 O15-H15A = O15-H15B
 0.85 with sigma of 0.002
 O16-H16A = O16-H16B
 0.85 with sigma of 0.002
 O9-H9A = O9-H9B
 0.85 with sigma of 0.002
 O12-H12A = O12-H12B
 0.9 with sigma of 0.002
 O10-H10A = O10-H10B
 0.89 with sigma of 0.002
 O10-H10B
 0.917 with sigma of 0.002
 O9-H9A
 0.85 with sigma of 0.002
 O9-H9B
 0.85 with sigma of 0.002
 O13-H13A \\sim O13-H13B
 with sigma of 0.02
 O14-H14A \\sim O14-H14B
 with sigma of 0.02
 O15-H15A \\sim O15-H15B
 with sigma of 0.02
 O16-H16A \\sim O16-H16B
 with sigma of 0.02
 O9-H9A \\sim O9-H9B
 with sigma of 0.02
 O12-H12A \\sim O12-H12B
 with sigma of 0.02
 O10-H10A \\sim O10-H10B
 with sigma of 0.02
3. Others
 Sof(O14)=Sof(H14A)=Sof(H14B)=1-FVAR(1)
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
4.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B)
4.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A), O13(H13A,H13B),
 O14(H14A,H14B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.47105(5) 0.73170(14) 0.37393(3) 0.0249(3) Uani 1 1 d . . . . .
O1 O 0.4589(2) 0.7580(6) 0.48495(10) 0.0374(9) Uani 1 1 d . . . . .
O2 O 0.38394(19) 0.9068(5) 0.53124(10) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.23960(19) 0.7563(5) 0.53717(9) 0.0319(8) Uani 1 1 d . . . . .
O4 O 0.14631(19) 0.8778(5) 0.49934(10) 0.0306(8) Uani 1 1 d . . . . .
O5 O 0.14709(19) 0.8344(5) 0.25449(10) 0.0307(8) Uani 1 1 d . . . . .
O6 O 0.2396(2) 0.9634(5) 0.21723(10) 0.0340(8) Uani 1 1 d . . . . .
O7 O 0.3835(2) 0.8090(6) 0.22331(9) 0.0389(9) Uani 1 1 d . . . . .
O8 O 0.4596(2) 0.9393(6) 0.27036(11) 0.0494(10) Uani 1 1 d . . . . .
O9 O 0.5093(2) 1.0680(5) 0.39608(12) 0.0406(9) Uani 1 1 d D . . . .
H9A H 0.536918 1.067301 0.422243 0.061 Uiso 1 1 d DGR . . . .
H9B H 0.468251 1.153496 0.403820 0.061 Uiso 1 1 d DGR . . . .
O10 O 0.58270(18) 0.7614(5) 0.33122(10) 0.0343(8) Uani 1 1 d D . . . .
H10A H 0.617157 0.847627 0.344189 0.051 Uiso 1 1 d DGR . . . .
H10B H 0.574517 0.829291 0.305279 0.051 Uiso 1 1 d DGR . . . .
O11 O 0.56864(19) 0.6038(5) 0.41873(10) 0.0368(9) Uani 1 1 d D . . . .
H11A H 0.590911 0.708453 0.432678 0.055 Uiso 1 1 d DGR . . . .
H11B H 0.605543 0.550347 0.402697 0.055 Uiso 1 1 d DGR . . . .
O12 O 0.4559(3) 0.4706(7) 0.31893(14) 0.0558(12) Uani 1 1 d D . . . .
H12A H 0.498533 0.454738 0.303484 0.084 Uiso 1 1 d DGR . . . .
O13 O 0.4255(5) 0.4185(9) 0.4130(3) 0.027(2) Uani 0.71(3) 1 d D . P A 1
H13A H 0.375150 0.401712 0.409500 0.040 Uiso 0.71(3) 1 d DGR . P A 1
H13B H 0.429944 0.435537 0.442003 0.040 Uiso 0.71(3) 1 d DGR . P A 1
O14 O 0.4013(12) 0.409(3) 0.3882(15) 0.050(10) Uani 0.29(3) 1 d D . P A 2
H14A H 0.392523 0.393160 0.416730 0.076 Uiso 0.29(3) 1 d DGR . P A 2
H14B H 0.429501 0.296950 0.381644 0.076 Uiso 0.29(3) 1 d DGR . P A 2
N1 N 0.3582(2) 0.8433(6) 0.42135(11) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.2304(2) 0.8598(5) 0.42676(11) 0.0219(9) Uani 1 1 d . . . . .
N3 N 0.2292(2) 0.8729(5) 0.32820(11) 0.0229(9) Uani 1 1 d . . . . .
N4 N 0.3577(2) 0.8680(6) 0.33346(11) 0.0251(9) Uani 1 1 d . . . . .
N5 N 0.3977(2) 0.8324(6) 0.49522(12) 0.0275(10) Uani 1 1 d . . . . .
N6 N 0.2128(2) 0.8261(6) 0.50348(11) 0.0255(9) Uani 1 1 d . . . . .
N7 N 0.2129(2) 0.8925(6) 0.25077(12) 0.0259(9) Uani 1 1 d . . . . .
N8 N 0.3973(2) 0.8743(6) 0.25959(12) 0.0294(10) Uani 1 1 d . . . . .
C1 C 0.2910(3) 0.8573(6) 0.40078(13) 0.0206(10) Uani 1 1 d . . . . .
C2 C 0.3391(3) 0.8366(7) 0.46336(13) 0.0219(10) Uani 1 1 d . . . . .
C3 C 0.2612(3) 0.8479(6) 0.46675(13) 0.0189(10) Uani 1 1 d . . . . .
C4 C 0.2906(3) 0.8670(7) 0.35384(14) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.2604(3) 0.8781(7) 0.28829(13) 0.0206(10) Uani 1 1 d . . . . .
C6 C 0.3382(3) 0.8759(7) 0.29145(14) 0.0219(10) Uani 1 1 d . . . . .
O15 O 0.6639(2) 0.3779(5) 0.36858(10) 0.0344(8) Uani 1 1 d D . . . .
H15A H 0.646682 0.397457 0.342533 0.052 Uiso 1 1 d DG . . . .
H15B H 0.669226 0.243341 0.370712 0.052 Uiso 1 1 d DG . . . .
O16 O 0.68718(19) 0.9618(5) 0.38179(10) 0.0343(8) Uani 1 1 d D . . . .
H16A H 0.733531 0.928495 0.375888 0.051 Uiso 1 1 d DG . . . .
H16B H 0.680661 0.921987 0.408428 0.051 Uiso 1 1 d DG . . . .
H12B H 0.4100(19) 0.411(11) 0.318(3) 0.15(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O9 2.361(3) . ?
Ca1 O10 2.390(3) . ?
Ca1 O11 2.365(3) . ?
Ca1 O12 2.400(4) . ?
Ca1 O13 2.478(6) . ?
Ca1 O14 2.451(17) . ?
Ca1 N1 2.584(4) . ?
Ca1 N4 2.527(4) . ?
O1 N5 1.229(5) . ?
O2 N5 1.236(4) . ?
O3 N6 1.229(4) . ?
O4 N6 1.233(5) . ?
O5 N7 1.231(5) . ?
O6 N7 1.227(5) . ?
O7 N8 1.222(5) . ?
O8 N8 1.228(5) . ?
N1 C1 1.354(6) . ?
N1 C2 1.343(5) . ?
N2 C1 1.343(5) . ?
N2 C3 1.354(5) . ?
N3 C4 1.348(6) . ?
N3 C5 1.352(5) . ?
N4 C4 1.347(6) . ?
N4 C6 1.345(5) . ?
N5 C2 1.434(6) . ?
N6 C3 1.430(5) . ?
N7 C5 1.437(6) . ?
N8 C6 1.439(6) . ?
C1 C4 1.452(6) . ?
C2 C3 1.389(6) . ?
C5 C6 1.386(6) . ?

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
O9 Ca1 O10 81.32(12) . . ?
O9 Ca1 O11 86.33(13) . . ?
O9 Ca1 O12 150.91(15) . . ?
O9 Ca1 O13 133.8(2) . . ?
O9 Ca1 O14 149.7(9) . . ?
O9 Ca1 N1 78.81(12) . . ?
O9 Ca1 N4 93.28(13) . . ?
O10 Ca1 O12 75.96(14) . . ?
O10 Ca1 O13 127.20(17) . . ?
O10 Ca1 O14 125.9(5) . . ?
O10 Ca1 N1 159.23(12) . . ?
O10 Ca1 N4 111.13(12) . . ?
O11 Ca1 O10 75.10(12) . . ?
O11 Ca1 O12 104.80(14) . . ?
O11 Ca1 O13 70.9(3) . . ?
O11 Ca1 O14 88.4(9) . . ?
O11 Ca1 N1 109.42(12) . . ?
O11 Ca1 N4 173.64(12) . . ?
O12 Ca1 O13 75.2(2) . . ?
O12 Ca1 O14 58.9(10) . . ?
O12 Ca1 N1 120.48(14) . . ?
O12 Ca1 N4 78.50(14) . . ?
O13 Ca1 N1 72.20(15) . . ?
O13 Ca1 N4 105.1(3) . . ?
O14 Ca1 N1 74.9(5) . . ?
O14 Ca1 N4 88.7(8) . . ?
N4 Ca1 N1 64.32(12) . . ?
C1 N1 Ca1 115.8(3) . . ?
C2 N1 Ca1 137.4(3) . . ?
C2 N1 C1 103.5(4) . . ?
C1 N2 C3 102.8(4) . . ?
C4 N3 C5 101.9(4) . . ?
C4 N4 Ca1 118.1(3) . . ?
C6 N4 Ca1 134.1(3) . . ?
C6 N4 C4 103.0(4) . . ?
O1 N5 O2 123.9(4) . . ?
O1 N5 C2 118.2(4) . . ?
O2 N5 C2 117.9(4) . . ?
O3 N6 O4 123.8(4) . . ?
O3 N6 C3 118.4(4) . . ?
O4 N6 C3 117.8(4) . . ?
O5 N7 C5 117.5(4) . . ?
O6 N7 O5 123.9(4) . . ?
O6 N7 C5 118.6(4) . . ?
O7 N8 O8 123.1(4) . . ?
O7 N8 C6 119.0(4) . . ?
O8 N8 C6 118.0(4) . . ?
N1 C1 C4 118.4(4) . . ?
N2 C1 N1 115.2(4) . . ?
N2 C1 C4 126.4(4) . . ?
N1 C2 N5 118.8(4) . . ?
N1 C2 C3 108.8(4) . . ?
C3 C2 N5 132.3(4) . . ?
N2 C3 N6 119.2(4) . . ?
N2 C3 C2 109.6(4) . . ?
C2 C3 N6 130.8(4) . . ?
N3 C4 C1 126.3(4) . . ?
N4 C4 N3 116.1(4) . . ?
N4 C4 C1 117.6(4) . . ?
N3 C5 N7 119.8(4) . . ?
N3 C5 C6 110.1(4) . . ?
C6 C5 N7 130.0(4) . . ?
N4 C6 N8 118.2(4) . . ?
N4 C6 C5 108.9(4) . . ?
C5 C6 N8 132.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0405mg1_0m
_database_code_depnum_ccdc_archive 'CCDC 2036170'
loop_
_audit_author_name
_audit_author_address
'yu wang'
;Northwest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 Mg N4 O6'
_chemical_formula_sum            'C3 H4 Mg N4 O6'
_chemical_formula_weight         216.41
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.4912(2)
_cell_length_b                   12.4624(5)
_cell_length_c                   17.4963(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.169(2)
_cell_angle_gamma                90
_cell_volume                     760.70(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.058
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1301 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1269
_reflns_number_total             1571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O5-H5A
 0.84 with sigma of 0.002
 O5-H5B
 0.84 with sigma of 0.002
 O6-H6B
 0.84 with sigma of 0.002
 O6-H6A
 0.84 with sigma of 0.002
 O5-H5A \\sim O5-H5B \\sim O6-H6A \\sim O6-H6B
 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3673(5) 0.32761(12) 0.75707(9) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.3925(5) 0.14158(12) 0.54402(9) 0.0242(4) Uani 1 1 d . . . . .
O4 O 0.0670(5) 0.47914(13) 0.74230(9) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.1365(5) 0.17166(13) 0.65311(10) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.2411(5) 0.40176(15) 0.71711(11) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.4550(5) 0.35376(14) 0.51750(10) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.3632(5) 0.49252(14) 0.60036(10) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.2949(5) 0.20281(15) 0.59580(11) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.3089(6) 0.39989(17) 0.63675(12) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.4547(6) 0.46117(16) 0.52937(12) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.3638(6) 0.31494(17) 0.58640(13) 0.0142(5) Uani 1 1 d . . . . .
Mg1 Mg 0.4059(2) 0.21021(7) 0.40868(5) 0.0283(3) Uani 1 1 d . . . . .
O5 O 0.8983(5) 0.30764(13) 0.35221(10) 0.0196(4) Uani 1 1 d D . . . .
O6 O 0.8891(5) 0.07243(13) 0.40204(10) 0.0209(4) Uani 1 1 d D . . . .
H6A H 0.920(8) 0.052(2) 0.3570(6) 0.036(9) Uiso 1 1 d D . . . .
H5A H 0.927(8) 0.308(2) 0.3048(3) 0.033(8) Uiso 1 1 d D . . . .
H5B H 0.844(9) 0.3705(10) 0.3654(18) 0.051(10) Uiso 1 1 d D . . . .
H6B H 0.837(9) 0.0179(16) 0.4278(16) 0.050(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 N4 1.230(2) . ?
O3 Mg1 2.6924(18) 4_566 ?
O1 N3 1.242(2) . ?
O1 Mg1 2.5198(18) . ?
O4 N4 1.230(2) . ?
O2 N3 1.227(2) . ?
N4 C3 1.435(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.348(3) . ?
N1 Mg1 2.613(2) . ?
N2 C3 1.335(3) . ?
N2 C1 1.352(3) . ?
N3 C2 1.428(3) . ?
C3 C2 1.395(3) . ?
C1 C1 1.455(4) 3_666 ?
Mg1 Mg1 3.4912(2) 1_455 ?
Mg1 Mg1 3.4912(2) 1_655 ?
Mg1 O5 2.3525(19) . ?
Mg1 O5 2.3363(19) 1_455 ?
Mg1 O6 2.4129(19) . ?
Mg1 O6 2.4903(19) 1_455 ?

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
N4 O3 Mg1 134.02(14) . 4_566 ?
N3 O1 Mg1 119.49(13) . . ?
O3 N4 O4 123.79(19) . . ?
O3 N4 C3 118.42(18) . . ?
O4 N4 C3 117.77(18) . . ?
C1 N1 Mg1 141.97(15) . . ?
C2 N1 C1 102.47(18) . . ?
C2 N1 Mg1 113.24(14) . . ?
C3 N2 C1 103.35(17) . . ?
O1 N3 C2 117.72(18) . . ?
O2 N3 O1 123.14(19) . . ?
O2 N3 C2 119.12(18) . . ?
N2 C3 N4 119.01(19) . . ?
N2 C3 C2 109.25(18) . . ?
C2 C3 N4 131.51(19) . . ?
N1 C1 C1 123.2(2) . 3_666 ?
N2 C1 N1 115.34(18) . . ?
N2 C1 C1 121.5(2) . 3_666 ?
N1 C2 N3 120.02(19) . . ?
N1 C2 C3 109.57(19) . . ?
C3 C2 N3 129.9(2) . . ?
O3 Mg1 Mg1 90.73(4) 4_565 1_655 ?
O3 Mg1 Mg1 89.26(4) 4_565 1_455 ?
O1 Mg1 O3 149.81(6) . 4_565 ?
O1 Mg1 N1 63.31(6) . . ?
O1 Mg1 Mg1 93.10(5) . 1_655 ?
O1 Mg1 Mg1 86.90(5) . 1_455 ?
N1 Mg1 O3 146.83(6) . 4_565 ?
N1 Mg1 Mg1 87.82(4) . 1_655 ?
N1 Mg1 Mg1 92.18(4) . 1_455 ?
Mg1 Mg1 Mg1 180.0 1_655 1_455 ?
O5 Mg1 O3 70.46(6) 1_455 4_565 ?
O5 Mg1 O3 71.75(6) . 4_565 ?
O5 Mg1 O1 127.57(7) . . ?
O5 Mg1 O1 122.21(7) 1_455 . ?
O5 Mg1 N1 88.86(6) 1_455 . ?
O5 Mg1 N1 85.63(6) . . ?
O5 Mg1 Mg1 137.95(5) 1_455 1_655 ?
O5 Mg1 Mg1 138.30(5) . 1_455 ?
O5 Mg1 Mg1 42.05(5) 1_455 1_455 ?
O5 Mg1 Mg1 41.70(5) . 1_655 ?
O5 Mg1 O5 96.25(7) 1_455 . ?
O5 Mg1 O6 79.85(6) . . ?
O5 Mg1 O6 150.46(7) 1_455 . ?
O5 Mg1 O6 151.16(7) . 1_455 ?
O5 Mg1 O6 78.58(6) 1_455 1_455 ?
O6 Mg1 O3 80.62(6) . 4_565 ?
O6 Mg1 O3 79.87(6) 1_455 4_565 ?
O6 Mg1 O1 76.74(6) 1_455 . ?
O6 Mg1 O1 80.88(6) . . ?
O6 Mg1 N1 122.23(6) 1_455 . ?
O6 Mg1 N1 119.70(7) . . ?
O6 Mg1 Mg1 134.50(4) . 1_455 ?
O6 Mg1 Mg1 43.71(4) 1_455 1_455 ?
O6 Mg1 Mg1 45.50(4) . 1_655 ?
O6 Mg1 Mg1 136.29(4) 1_455 1_655 ?
O6 Mg1 O6 90.79(6) . 1_455 ?
Mg1 O5 Mg1 96.25(7) 1_655 . ?
Mg1 O6 Mg1 90.79(6) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20181209-2-ba_0m
_database_code_depnum_ccdc_archive 'CCDC 2036174'
loop_
_audit_author_name
_audit_author_address
'yu wang'
;Northwest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Ba N8 O11'
_chemical_formula_sum            'C6 H6 Ba N8 O11'
_chemical_formula_weight         503.53
_chemical_melting_point          ?
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'
Ba Ba -0.3244 2.2819 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9777(11)
_cell_length_b                   18.001(2)
_cell_length_c                   9.8873(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.334(3)
_cell_angle_gamma                90
_cell_volume                     1387.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.706
_cell_measurement_theta_min      2.395
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0887 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7706. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2379
_reflns_number_total             2832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O11-H11B
 0.85 with sigma of 0.002
 O9-H9A
 0.85 with sigma of 0.002
 O9-H9B
 0.85 with sigma of 0.002
 O10-H10A
 0.85 with sigma of 0.002
 O10-H10B
 0.85 with sigma of 0.002
 O11-H11A
 0.85 with sigma of 0.002
 O11-H11B \\sim O11-H11A \\sim O10-H10B \\sim O10-H10A \\sim O9-H9B \\sim O9-H9A
 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O -0.0724(5) 0.3896(2) 0.8442(4) 0.0213(8) Uani 1 1 d D . . . .
O11 O 0.0678(4) 0.47160(18) 0.3775(3) 0.0146(7) Uani 1 1 d D . . . .
O9 O -0.0777(4) 0.23550(19) 0.5974(3) 0.0165(7) Uani 1 1 d D . . . .
N3 N 0.6360(4) 0.38035(18) 0.5202(3) 0.0091(7) Uani 1 1 d . . . . .
O8 O 0.1332(4) 0.26353(18) 0.4026(3) 0.0162(7) Uani 1 1 d . . . . .
N6 N 0.6699(5) 0.6132(2) 0.8612(4) 0.0129(8) Uani 1 1 d . . . . .
N4 N 0.3589(4) 0.3572(2) 0.5299(3) 0.0096(7) Uani 1 1 d . . . . .
N1 N 0.3603(4) 0.4686(2) 0.7284(3) 0.0106(8) Uani 1 1 d . . . . .
N2 N 0.6260(4) 0.5071(2) 0.7102(3) 0.0106(8) Uani 1 1 d . . . . .
O4 O 0.8267(4) 0.61060(19) 0.8678(4) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.5697(5) 0.5513(2) 0.8014(4) 0.0101(9) Uani 1 1 d . . . . .
C1 C 0.4965(5) 0.4584(2) 0.6718(4) 0.0098(9) Uani 1 1 d . . . . .
O3 O 0.5975(4) 0.66809(19) 0.8937(3) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.4060(5) 0.5279(2) 0.8126(4) 0.0104(9) Uani 1 1 d . . . . .
N5 N 0.3049(4) 0.5520(2) 0.9069(4) 0.0120(8) Uani 1 1 d . . . . .
O1 O 0.1545(4) 0.5306(2) 0.8887(3) 0.0243(8) Uani 1 1 d . . . . .
O2 O 0.3718(4) 0.59039(19) 1.0058(3) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.5010(5) 0.3987(2) 0.5730(4) 0.0097(9) Uani 1 1 d . . . . .
C5 C 0.4057(5) 0.3086(2) 0.4426(4) 0.0102(9) Uani 1 1 d . . . . .
Ba1 Ba 0.03895(3) 0.37915(2) 0.60071(2) 0.01038(10) Uani 1 1 d . . . . .
C6 C 0.5764(5) 0.3232(2) 0.4360(4) 0.0101(9) Uani 1 1 d . . . . .
O7 O 0.3091(4) 0.21208(18) 0.2921(3) 0.0189(7) Uani 1 1 d . . . . .
N8 N 0.2766(4) 0.2576(2) 0.3734(3) 0.0112(8) Uani 1 1 d . . . . .
O5 O 0.8075(4) 0.33015(18) 0.3341(3) 0.0163(7) Uani 1 1 d . . . . .
O6 O 0.6485(4) 0.23047(18) 0.3004(3) 0.0210(8) Uani 1 1 d . . . . .
N7 N 0.6823(4) 0.2917(2) 0.3515(3) 0.0113(8) Uani 1 1 d . . . . .
H11A H 0.160(3) 0.473(3) 0.348(5) 0.05(2) Uiso 1 1 d D . . . .
H10A H -0.157(8) 0.365(4) 0.800(11) 0.21(6) Uiso 1 1 d D . . . .
H9A H -0.003(4) 0.205(2) 0.582(5) 0.023(15) Uiso 1 1 d D . . . .
H11B H -0.018(5) 0.459(3) 0.315(4) 0.05(2) Uiso 1 1 d D . . . .
H10B H -0.033(8) 0.426(2) 0.895(5) 0.07(3) Uiso 1 1 d D . . . .
H9B H -0.117(8) 0.221(4) 0.666(4) 0.09(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 Ba1 2.745(3) . ?
O11 Ba1 2.841(3) 3_566 ?
O11 Ba1 2.813(3) . ?
O9 Ba1 2.746(3) . ?
N3 C4 1.335(5) . ?
N3 Ba1 3.142(3) 1_655 ?
N3 C6 1.345(5) . ?
O8 Ba1 3.060(3) . ?
O8 N8 1.243(4) . ?
N6 O4 1.240(5) . ?
N6 C3 1.425(5) . ?
N6 O3 1.221(5) . ?
N4 C4 1.349(5) . ?
N4 C5 1.337(5) . ?
N4 Ba1 2.815(3) . ?
N1 C1 1.338(5) . ?
N1 C2 1.356(5) . ?
N1 Ba1 3.061(3) . ?
N2 C3 1.349(5) . ?
N2 C1 1.346(5) . ?
C3 C2 1.399(6) . ?
C1 C4 1.458(6) . ?
C2 N5 1.424(5) . ?
N5 O1 1.237(4) . ?
N5 O2 1.223(4) . ?
C5 C6 1.402(6) . ?
C5 N8 1.439(5) . ?
Ba1 Ba1 4.7701(7) 3_566 ?
Ba1 O7 3.030(3) 4_566 ?
Ba1 O5 3.010(3) 1_455 ?
C6 N7 1.426(5) . ?
O7 N8 1.214(4) . ?
O5 N7 1.257(4) . ?
O6 N7 1.219(5) . ?

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
Ba1 O11 Ba1 115.09(11) . 3_566 ?
C4 N3 Ba1 140.3(3) . 1_655 ?
C4 N3 C6 102.9(3) . . ?
C6 N3 Ba1 111.0(2) . 1_655 ?
N8 O8 Ba1 124.8(2) . . ?
O4 N6 C3 117.5(4) . . ?
O3 N6 O4 123.0(4) . . ?
O3 N6 C3 119.2(3) . . ?
C4 N4 Ba1 126.1(3) . . ?
C5 N4 C4 103.6(3) . . ?
C5 N4 Ba1 130.2(3) . . ?
C1 N1 C2 103.2(3) . . ?
C1 N1 Ba1 116.1(3) . . ?
C2 N1 Ba1 139.4(3) . . ?
C1 N2 C3 103.1(3) . . ?
N2 C3 N6 120.1(4) . . ?
N2 C3 C2 109.0(4) . . ?
C2 C3 N6 130.7(4) . . ?
N1 C1 N2 115.9(4) . . ?
N1 C1 C4 121.3(4) . . ?
N2 C1 C4 122.8(4) . . ?
N1 C2 C3 108.7(4) . . ?
N1 C2 N5 121.7(4) . . ?
C3 C2 N5 129.0(4) . . ?
O1 N5 C2 118.5(4) . . ?
O2 N5 C2 119.0(3) . . ?
O2 N5 O1 122.4(4) . . ?
N3 C4 N4 115.7(4) . . ?
N3 C4 C1 125.6(4) . . ?
N4 C4 C1 118.8(4) . . ?
N4 C5 C6 108.4(4) . . ?
N4 C5 N8 117.0(4) . . ?
C6 C5 N8 134.5(4) . . ?
O10 Ba1 O11 73.15(10) . 3_566 ?
O10 Ba1 O11 138.05(10) . . ?
O10 Ba1 O9 84.42(10) . . ?
O10 Ba1 N3 73.54(10) . 1_455 ?
O10 Ba1 O8 141.08(10) . . ?
O10 Ba1 N4 135.09(10) . . ?
O10 Ba1 N1 90.08(10) . . ?
O10 Ba1 Ba1 105.42(8) . 3_566 ?
O10 Ba1 O7 79.03(9) . 4_566 ?
O10 Ba1 O5 122.37(10) . 1_455 ?
O11 Ba1 O11 64.92(11) . 3_566 ?
O11 Ba1 N3 72.88(9) 3_566 1_455 ?
O11 Ba1 N3 92.74(9) . 1_455 ?
O11 Ba1 O8 144.15(9) 3_566 . ?
O11 Ba1 O8 80.07(9) . . ?
O11 Ba1 N4 69.97(9) . . ?
O11 Ba1 N1 79.11(9) . . ?
O11 Ba1 N1 73.12(9) 3_566 . ?
O11 Ba1 Ba1 32.64(6) . 3_566 ?
O11 Ba1 Ba1 32.28(6) 3_566 3_566 ?
O11 Ba1 O7 130.55(9) 3_566 4_566 ?
O11 Ba1 O7 130.11(8) . 4_566 ?
O11 Ba1 O5 101.88(9) 3_566 1_455 ?
O11 Ba1 O5 67.90(9) . 1_455 ?
O9 Ba1 O11 129.21(9) . . ?
O9 Ba1 O11 141.74(10) . 3_566 ?
O9 Ba1 N3 71.20(9) . 1_455 ?
O9 Ba1 O8 58.72(9) . . ?
O9 Ba1 N4 100.82(10) . . ?
O9 Ba1 N1 138.74(9) . . ?
O9 Ba1 Ba1 147.18(7) . 3_566 ?
O9 Ba1 O7 72.00(9) . 4_566 ?
O9 Ba1 O5 64.57(9) . 1_455 ?
N3 Ba1 Ba1 81.54(6) 1_455 3_566 ?
O8 Ba1 N3 102.72(8) . 1_455 ?
O8 Ba1 N1 108.85(8) . . ?
O8 Ba1 Ba1 112.40(6) . 3_566 ?
N4 Ba1 O11 117.02(10) . 3_566 ?
N4 Ba1 N3 150.55(9) . 1_455 ?
N4 Ba1 O8 52.09(9) . . ?
N4 Ba1 N1 56.81(9) . . ?
N4 Ba1 Ba1 93.93(7) . 3_566 ?
N4 Ba1 O7 61.14(9) . 4_566 ?
N4 Ba1 O5 99.23(9) . 1_455 ?
N1 Ba1 N3 145.29(9) . 1_455 ?
N1 Ba1 Ba1 73.48(6) . 3_566 ?
O7 Ba1 N3 135.62(8) 4_566 1_455 ?
O7 Ba1 O8 78.00(8) 4_566 . ?
O7 Ba1 N1 66.80(9) 4_566 . ?
O7 Ba1 Ba1 140.09(6) 4_566 3_566 ?
O5 Ba1 N3 51.46(8) 1_455 1_455 ?
O5 Ba1 O8 55.15(8) 1_455 . ?
O5 Ba1 N1 144.93(9) 1_455 . ?
O5 Ba1 Ba1 84.31(6) 1_455 3_566 ?
O5 Ba1 O7 127.57(9) 1_455 4_566 ?
N3 C6 C5 109.5(4) . . ?
N3 C6 N7 119.4(4) . . ?
C5 C6 N7 131.0(4) . . ?
N8 O7 Ba1 123.7(2) . 4_565 ?
O8 N8 C5 115.8(3) . . ?
O7 N8 O8 123.3(3) . . ?
O7 N8 C5 120.9(3) . . ?
N7 O5 Ba1 113.5(2) . 1_655 ?
O5 N7 C6 116.7(4) . . ?
O6 N7 C6 119.7(4) . . ?
O6 N7 O5 123.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT430_mo_20181209-2-ba_0m 
;
PROBLEM: Short Inter D...A Contact  O3       ...N8       .       2.83 Ang.  
                                            1-x,1/2+y,3/2-z  =      2_656 Check    
RESPONSE: High-density energetic materials often display close contacts.
;
# end Validation Reply Form
