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

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

data_cu_20240110_zm_nlg_bta_ap_0m
_database_code_depnum_ccdc_archive 'CCDC 2336252'
loop_
_audit_author_name
_audit_author_address
yxzfive
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C2 H2 N8'
_chemical_formula_sum            'C2 H2 N8'
_chemical_formula_weight         138.12
_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 0.0181 0.0091 '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 0.0311 0.0180 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.9542(5)
_cell_length_b                   6.3958(6)
_cell_length_c                   8.5251(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.967(7)
_cell_angle_gamma                90
_cell_volume                     266.83(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1554
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      8.71
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1052 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.7867.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            468
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         8.705
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                436
_reflns_number_total             468
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      0.971
_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)+(0.0010P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.739(9)
 0.261(9)
2.a Everything fixed:
 H4, N4
;
_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
C1 C 0.4780(10) 0.5983(7) 0.4585(5) 0.0218(11) Uani 1 1 d . . . . .
N1 N 0.6666(8) 0.7061(6) 0.4011(5) 0.0233(10) Uani 1 1 d . . . . .
H4 H 0.046920 0.714940 0.428860 0.151 Uiso 1 1 d . . . . .
N2 N 0.5479(10) 0.8780(7) 0.3268(5) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.2943(9) 0.8711(7) 0.3414(5) 0.0310(11) Uani 1 1 d . . . . .
N4 N 0.239940 0.697330 0.425300 0.025 Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.442(9) 3_666 ?
C1 N1 1.315(6) . ?
C1 N4 1.330(5) . ?
N1 N2 1.356(6) . ?
N2 N3 1.283(6) . ?
N3 N4 1.371(4) . ?
N4 H4 0.9680 . ?

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
N1 C1 C1 125.3(5) . 3_666 ?
N1 C1 N4 109.2(4) . . ?
N4 C1 C1 125.5(5) . 3_666 ?
C1 N1 N2 108.5(4) . . ?
N3 N2 N1 106.7(4) . . ?
N2 N3 N4 110.7(4) . . ?
C1 N4 H4 153.7 . . ?
C1 N4 N3 104.9(3) . . ?
N3 N4 H4 101.4 . . ?

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
C1 C1 N1 N2 178.0(5) 3_666 . . . ?
C1 C1 N4 N3 -177.9(6) 3_666 . . . ?
C1 N1 N2 N3 0.3(6) . . . . ?
N1 C1 N4 N3 1.0(4) . . . . ?
N1 N2 N3 N4 0.3(5) . . . . ?
N2 N3 N4 C1 -0.8(5) . . . . ?
N4 C1 N1 N2 -0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.739(9)
2 0.261(9)

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

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2336281'
loop_
_audit_author_name
_audit_author_address
yxzfourteen
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H2 N16 O8'
_chemical_formula_sum            'C5 H2 N16 O8'
_chemical_formula_weight         414.23
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   18.922(2)
_cell_length_b                   8.7592(9)
_cell_length_c                   8.6734(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.310(7)
_cell_angle_gamma                90
_cell_volume                     1437.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1315
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.432
_cell_measurement_theta_min      3.482
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8906.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7805
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1180
_reflns_number_total             1648
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.020
_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)+(0.0430P)²+1.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim N9 \\sim N10 \\sim C3: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 C2, N7, N8, N9, N10, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N7(0.5) N8(0.5) N9(0.5) N10(0.5) C3(0.5)
5.a Everything fixed:
 N7, C3
5.b Ternary CH refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34028(10) 0.28746(19) -0.05208(17) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.43348(8) 0.28457(19) 0.09601(19) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.29876(9) 0.50924(18) 0.1695(2) 0.0445(4) Uani 1 1 d . . . . .
O4 O 0.24335(9) 0.3878(2) 0.34974(18) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.37097(9) 0.27721(19) 0.0716(2) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.28497(9) 0.3963(2) 0.2443(2) 0.0317(4) Uani 1 1 d . . . . .
N3 N 0.39647(8) 0.29707(19) 0.43087(18) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.36023(8) 0.20094(18) 0.34121(19) 0.0262(4) Uani 1 1 d . . . . .
N5 N 0.36280(9) 0.05465(19) 0.38551(19) 0.0305(4) Uani 1 1 d . . . . .
N6 N 0.40176(9) 0.05305(19) 0.50923(19) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.32299(10) 0.2477(2) 0.2073(2) 0.0264(4) Uani 1 1 d . . . . .
H1 H 0.287470 0.167897 0.178676 0.032 Uiso 1 1 calc R U . . .
C2 C 0.42151(10) 0.2005(2) 0.5345(2) 0.0238(4) Uani 1 1 d . . . . .
N7 N 0.498350 0.150430 0.752520 0.026 Uani 0.5 1 d . U P A -1
N8 N 0.53383(17) 0.2456(4) 0.8411(4) 0.0258(4) Uani 0.5 1 d . U P A -1
N9 N 0.5144(2) 0.3970(6) 0.8149(7) 0.0266(5) Uani 0.5 1 d . U P A -1
N10 N 0.4700(2) 0.3952(6) 0.7005(7) 0.0264(4) Uani 0.5 1 d . U P A -1
C3 C 0.463910 0.249830 0.660310 0.026 Uani 0.5 1 d . U P A -1


_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 N1 1.221(2) . ?
O2 N1 1.202(2) . ?
O3 N2 1.212(2) . ?
O4 N2 1.213(2) . ?
N1 C1 1.512(3) . ?
N2 C1 1.523(3) . ?
N3 N4 1.334(2) . ?
N3 C2 1.320(2) . ?
N4 N5 1.339(2) . ?
N4 C1 1.416(2) . ?
N5 N6 1.299(2) . ?
N6 C2 1.362(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.4182(18) . ?
N7 N8 1.316(3) . ?
N7 C3 1.3479 . ?
N8 N9 1.394(6) . ?
N9 N10 1.296(4) . ?
N10 C3 1.325(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
O1 N1 C1 114.31(17) . . ?
O2 N1 O1 127.85(19) . . ?
O2 N1 C1 117.81(17) . . ?
O3 N2 O4 126.62(19) . . ?
O3 N2 C1 118.81(17) . . ?
O4 N2 C1 114.57(17) . . ?
C2 N3 N4 100.02(16) . . ?
N3 N4 N5 114.79(15) . . ?
N3 N4 C1 123.23(16) . . ?
N5 N4 C1 121.97(16) . . ?
N6 N5 N4 105.49(15) . . ?
N5 N6 C2 106.07(16) . . ?
N1 C1 N2 107.70(15) . . ?
N1 C1 H1 109.4 . . ?
N2 C1 H1 109.4 . . ?
N4 C1 N1 112.93(16) . . ?
N4 C1 N2 107.94(15) . . ?
N4 C1 H1 109.4 . . ?
N3 C2 N6 113.62(17) . . ?
N3 C2 C3 121.87(16) . . ?
N6 C2 C3 124.50(15) . . ?
N8 N7 C3 100.41(14) . . ?
N7 N8 N9 112.0(3) . . ?
N10 N9 N8 106.4(6) . . ?
N9 N10 C3 105.6(5) . . ?
N7 C3 C2 121.96(8) . . ?
N10 C3 C2 122.9(2) . . ?
N10 C3 N7 115.0(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
O1 N1 C1 N2 -74.9(2) . . . . ?
O1 N1 C1 N4 166.00(16) . . . . ?
O2 N1 C1 N2 106.61(18) . . . . ?
O2 N1 C1 N4 -12.5(2) . . . . ?
O3 N2 C1 N1 -2.1(2) . . . . ?
O3 N2 C1 N4 120.16(19) . . . . ?
O4 N2 C1 N1 178.54(17) . . . . ?
O4 N2 C1 N4 -59.2(2) . . . . ?
N3 N4 N5 N6 0.3(2) . . . . ?
N3 N4 C1 N1 76.7(2) . . . . ?
N3 N4 C1 N2 -42.2(2) . . . . ?
N3 C2 C3 N7 -169.67(13) . . . . ?
N3 C2 C3 N10 13.6(3) . . . . ?
N4 N3 C2 N6 0.2(2) . . . . ?
N4 N3 C2 C3 -178.89(15) . . . . ?
N4 N5 N6 C2 -0.2(2) . . . . ?
N5 N4 C1 N1 -101.8(2) . . . . ?
N5 N4 C1 N2 139.26(18) . . . . ?
N5 N6 C2 N3 0.0(2) . . . . ?
N5 N6 C2 C3 179.02(16) . . . . ?
N6 C2 C3 N7 11.4(2) . . . . ?
N6 C2 C3 N10 -165.3(3) . . . . ?
C1 N4 N5 N6 178.94(17) . . . . ?
C2 N3 N4 N5 -0.3(2) . . . . ?
C2 N3 N4 C1 -178.91(18) . . . . ?
N7 N8 N9 N10 -4.6(4) . . . . ?
N8 N7 C3 C2 175.23(17) . . . . ?
N8 N7 C3 N10 -7.8(2) . . . . ?
N8 N9 N10 C3 -0.5(3) . . . . ?
N9 N10 C3 C2 -177.7(2) . . . . ?
N9 N10 C3 N7 5.4(3) . . . . ?
C3 N7 N8 N9 7.2(3) . . . . ?

_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_20230606_ys_nlg_yxz89_1_k_0
_database_code_depnum_ccdc_archive 'CCDC 2336292'
loop_
_audit_author_name
_audit_author_address
yxznineteen
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 K2 N8'
_chemical_formula_sum            'C2 K2 N8'
_chemical_formula_weight         214.30
_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'
K K 0.2009 0.2494 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.4558(9)
_cell_length_b                   8.9261(6)
_cell_length_c                   3.5674(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.355(3)
_cell_angle_gamma                90
_cell_volume                     332.37(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.032
_cell_measurement_theta_min      3.003
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7030
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                382
_reflns_number_total             406
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.149
_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)+(0.0307P)²+0.5335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
K1 K 0.70995(5) 0.000000 0.50145(15) 0.0192(2) Uani 1 2 d S T P . .
N1 N 0.60331(14) 0.33580(17) -0.0569(5) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.56144(14) 0.19363(17) -0.0336(5) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.4186(3) 0.000000 0.0155(5) Uani 1 2 d S T P . .


_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
K1 K1 3.5674(3) 1_554 ?
K1 K1 3.5674(3) 1_556 ?
K1 N1 3.0715(16) 7_656 ?
K1 N1 2.9729(16) 4_645 ?
K1 N1 3.0715(16) 4_646 ?
K1 N1 2.9729(16) 7_655 ?
K1 N2 2.9486(16) . ?
K1 N2 2.9070(16) 1_556 ?
K1 N2 2.9070(16) 6_556 ?
K1 N2 2.9486(16) 6 ?
K1 C1 3.5011(7) 7_656 ?
K1 C1 3.5011(7) 3_546 ?
N1 N2 1.347(2) . ?
N1 C1 1.334(2) . ?
N2 N2 1.321(3) 2_655 ?
C1 C1 1.454(5) 5_665 ?

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
K1 K1 K1 180.0 1_556 1_554 ?
N1 K1 K1 124.88(3) 7_655 1_556 ?
N1 K1 K1 52.56(3) 7_656 1_556 ?
N1 K1 K1 52.56(3) 4_646 1_556 ?
N1 K1 K1 127.44(3) 7_656 1_554 ?
N1 K1 K1 124.88(3) 4_645 1_556 ?
N1 K1 K1 55.12(3) 4_645 1_554 ?
N1 K1 K1 55.12(3) 7_655 1_554 ?
N1 K1 K1 127.44(3) 4_646 1_554 ?
N1 K1 N1 59.08(6) 7_655 4_645 ?
N1 K1 N1 57.00(6) 7_656 4_646 ?
N1 K1 N1 72.32(3) 7_655 7_656 ?
N1 K1 N1 99.60(5) 7_655 4_646 ?
N1 K1 N1 72.32(3) 4_645 4_646 ?
N1 K1 N1 99.60(5) 4_645 7_656 ?
N1 K1 C1 78.28(4) 7_655 3_546 ?
N1 K1 C1 65.93(4) 4_645 3_546 ?
N1 K1 C1 22.20(4) 7_656 7_656 ?
N1 K1 C1 65.93(4) 7_655 7_656 ?
N1 K1 C1 78.28(4) 4_645 7_656 ?
N1 K1 C1 43.31(5) 7_656 3_546 ?
N1 K1 C1 43.31(5) 4_646 7_656 ?
N1 K1 C1 22.20(4) 4_646 3_546 ?
N2 K1 K1 127.00(3) 6_556 1_554 ?
N2 K1 K1 51.94(3) 6 1_554 ?
N2 K1 K1 51.94(3) . 1_554 ?
N2 K1 K1 127.00(3) 1_556 1_554 ?
N2 K1 K1 53.00(3) 6_556 1_556 ?
N2 K1 K1 53.00(3) 1_556 1_556 ?
N2 K1 K1 128.06(3) 6 1_556 ?
N2 K1 K1 128.06(3) . 1_556 ?
N2 K1 N1 170.72(4) 1_556 4_645 ?
N2 K1 N1 72.73(4) . 7_655 ?
N2 K1 N1 106.32(5) 6 7_655 ?
N2 K1 N1 113.62(4) 6_556 4_645 ?
N2 K1 N1 106.32(5) . 4_645 ?
N2 K1 N1 71.87(4) 6_556 4_646 ?
N2 K1 N1 115.38(4) . 7_656 ?
N2 K1 N1 171.15(4) . 4_646 ?
N2 K1 N1 113.62(4) 1_556 7_655 ?
N2 K1 N1 104.85(5) 6_556 7_656 ?
N2 K1 N1 71.87(4) 1_556 7_656 ?
N2 K1 N1 171.15(4) 6 7_656 ?
N2 K1 N1 170.72(4) 6_556 7_655 ?
N2 K1 N1 115.38(4) 6 4_646 ?
N2 K1 N1 104.85(5) 1_556 4_646 ?
N2 K1 N1 72.73(4) 6 4_645 ?
N2 K1 N2 75.06(4) 1_556 . ?
N2 K1 N2 75.06(4) 6_556 6 ?
N2 K1 N2 71.77(6) . 6 ?
N2 K1 N2 116.05(6) 1_556 6 ?
N2 K1 N2 116.05(6) 6_556 . ?
N2 K1 N2 72.96(6) 1_556 6_556 ?
N2 K1 C1 93.58(4) 1_556 7_656 ?
N2 K1 C1 108.02(4) 6_556 7_656 ?
N2 K1 C1 93.58(4) 6_556 3_546 ?
N2 K1 C1 127.94(5) 6 3_546 ?
N2 K1 C1 149.12(4) . 3_546 ?
N2 K1 C1 149.12(4) 6 7_656 ?
N2 K1 C1 108.02(4) 1_556 3_546 ?
N2 K1 C1 127.94(5) . 7_656 ?
C1 K1 K1 62.786(10) 3_546 1_556 ?
C1 K1 K1 62.786(10) 7_656 1_556 ?
C1 K1 K1 117.212(10) 7_656 1_554 ?
C1 K1 K1 117.212(10) 3_546 1_554 ?
C1 K1 C1 23.97(8) 7_656 3_546 ?
K1 N1 K1 72.32(3) 7_655 7_656 ?
N2 N1 K1 127.34(12) . 7_656 ?
N2 N1 K1 136.35(11) . 7_655 ?
C1 N1 K1 111.78(11) . 7_655 ?
C1 N1 K1 97.32(10) . 7_656 ?
C1 N1 N2 104.09(14) . . ?
K1 N2 K1 75.06(4) 1_554 . ?
N1 N2 K1 109.80(10) . 1_554 ?
N1 N2 K1 115.57(11) . . ?
N2 N2 K1 111.32(12) 2_655 . ?
N2 N2 K1 131.40(10) 2_655 1_554 ?
N2 N2 N1 109.54(9) 2_655 . ?
K1 C1 K1 156.03(8) 7_656 3_454 ?
N1 C1 K1 60.47(7) 2_655 3_454 ?
N1 C1 K1 136.29(9) 2_655 7_656 ?
N1 C1 K1 136.29(9) . 3_454 ?
N1 C1 K1 60.47(7) . 7_656 ?
N1 C1 N1 112.7(2) 2_655 . ?
N1 C1 C1 123.63(11) . 5_665 ?
N1 C1 C1 123.63(11) 2_655 5_665 ?
C1 C1 K1 78.02(4) 5_665 3_454 ?
C1 C1 K1 78.02(4) 5_665 7_656 ?

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
K1 N1 N2 K1 6.1(2) 7_655 . . 1_554 ?
K1 N1 N2 K1 88.59(16) 7_655 . . . ?
K1 N1 N2 K1 -98.13(11) 7_656 . . 1_554 ?
K1 N1 N2 K1 -15.68(16) 7_656 . . . ?
K1 N1 N2 N2 -144.73(15) 7_655 . . 2_655 ?
K1 N1 N2 N2 111.00(18) 7_656 . . 2_655 ?
K1 N1 C1 K1 84.17(17) 7_655 . . 3_454 ?
K1 N1 C1 K1 -73.84(6) 7_655 . . 7_656 ?
K1 N1 C1 K1 158.01(13) 7_656 . . 3_454 ?
K1 N1 C1 N1 154.61(11) 7_655 . . 2_655 ?
K1 N1 C1 N1 -131.55(8) 7_656 . . 2_655 ?
K1 N1 C1 C1 -25.39(11) 7_655 . . 5_665 ?
K1 N1 C1 C1 48.45(8) 7_656 . . 5_665 ?
N2 N1 C1 K1 -70.5(2) . . . 3_454 ?
N2 N1 C1 K1 131.52(14) . . . 7_656 ?
N2 N1 C1 N1 -0.04(9) . . . 2_655 ?
N2 N1 C1 C1 179.96(9) . . . 5_665 ?
C1 N1 N2 K1 -126.59(9) . . . . ?
C1 N1 N2 K1 150.97(8) . . . 1_554 ?
C1 N1 N2 N2 0.1(2) . . . 2_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_a
_database_code_depnum_ccdc_archive 'CCDC 2336294'
loop_
_audit_author_name
_audit_author_address
yxzfifteen
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H2 N16 O8'
_chemical_formula_sum            'C5 H2 N16 O8'
_chemical_formula_weight         414.23
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   19.0737(14)
_cell_length_b                   8.8138(6)
_cell_length_c                   8.6876(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.350(3)
_cell_angle_gamma                90
_cell_volume                     1460.46(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1339
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1191
_reflns_number_total             1679
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.055
_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)+(0.0562P)²+0.8946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3 \\sim N4 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C2, N1, N2, N3, N4, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5) C1(0.5)
5.a Everything fixed:
 N4
5.b Ternary CH refined with riding coordinates:
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24341(10) 0.3838(3) 0.3483(2) 0.0750(6) Uani 1 1 d . . . . .
O2 O 0.29894(10) 0.5054(2) 0.1732(2) 0.0680(5) Uani 1 1 d . . . . .
O3 O 0.43277(10) 0.2831(2) 0.0984(2) 0.0638(5) Uani 1 1 d . . . . .
O4 O 0.34029(12) 0.2860(2) -0.04859(18) 0.0696(6) Uani 1 1 d . . . . .
N5 N 0.40285(10) 0.0559(2) 0.51047(19) 0.0434(4) Uani 1 1 d . . . . .
N6 N 0.36373(10) 0.05646(19) 0.38743(19) 0.0433(4) Uani 1 1 d . . . . .
N7 N 0.36092(8) 0.20078(18) 0.34301(18) 0.0364(4) Uani 1 1 d . . . . .
N8 N 0.39675(9) 0.29683(19) 0.43222(18) 0.0393(4) Uani 1 1 d . . . . .
N9 N 0.37098(10) 0.2761(2) 0.0741(2) 0.0450(4) Uani 1 1 d . . . . .
N10 N 0.28493(9) 0.3933(2) 0.2461(2) 0.0463(5) Uani 1 1 d . . . . .
C2 C 0.42190(10) 0.2019(2) 0.5350(2) 0.0337(4) Uani 1 1 d . . . . .
C3 C 0.32365(11) 0.2465(2) 0.2095(2) 0.0384(5) Uani 1 1 d . . . . .
H3 H 0.289531 0.167849 0.181687 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4863(7) 0.3967(13) 0.686(2) 0.042(2) Uani 0.5 1 d . U P A -1
N2 N 0.5305(7) 0.3943(13) 0.800(2) 0.042(2) Uani 0.5 1 d . U P A -1
N3 N 0.5376(11) 0.2451(19) 0.837(2) 0.0314(16) Uani 0.5 1 d . U P A -1
N4 N 0.496970 0.152270 0.758860 0.033 Uani 0.5 1 d . U P A -1
C1 C 0.4695(14) 0.252(3) 0.654(3) 0.037(2) Uani 0.5 1 d . U P A -1


_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 N10 1.196(2) . ?
O2 N10 1.205(3) . ?
O3 N9 1.198(3) . ?
O4 N9 1.216(2) . ?
N5 N6 1.300(2) . ?
N5 C2 1.354(3) . ?
N6 N7 1.330(2) . ?
N7 N8 1.333(2) . ?
N7 C3 1.416(2) . ?
N8 C2 1.313(2) . ?
N9 C3 1.510(3) . ?
N10 C3 1.524(3) . ?
C2 C1 1.44(2) . ?
C3 H3 0.9800 . ?
N1 N2 1.299(4) . ?
N1 C1 1.340(19) . ?
N2 N3 1.359(15) . ?
N3 N4 1.313(17) . ?
N4 C1 1.37(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
N6 N5 C2 106.13(15) . . ?
N5 N6 N7 105.33(15) . . ?
N6 N7 N8 114.77(15) . . ?
N6 N7 C3 121.94(16) . . ?
N8 N7 C3 123.28(16) . . ?
C2 N8 N7 100.05(16) . . ?
O3 N9 O4 128.2(2) . . ?
O3 N9 C3 117.65(18) . . ?
O4 N9 C3 114.10(19) . . ?
O1 N10 O2 126.7(2) . . ?
O1 N10 C3 114.8(2) . . ?
O2 N10 C3 118.50(18) . . ?
N5 C2 C1 125.0(9) . . ?
N8 C2 N5 113.72(16) . . ?
N8 C2 C1 121.1(9) . . ?
N7 C3 N9 112.83(17) . . ?
N7 C3 N10 108.17(16) . . ?
N7 C3 H3 109.3 . . ?
N9 C3 N10 108.00(16) . . ?
N9 C3 H3 109.3 . . ?
N10 C3 H3 109.3 . . ?
N2 N1 C1 107.2(16) . . ?
N1 N2 N3 104.9(15) . . ?
N4 N3 N2 115.2(13) . . ?
N3 N4 C1 99.4(4) . . ?
N1 C1 C2 126.1(16) . . ?
N1 C1 N4 112.6(16) . . ?
N4 C1 C2 120.9(16) . . ?

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
O1 N10 C3 N7 -60.3(2) . . . . ?
O1 N10 C3 N9 177.30(18) . . . . ?
O2 N10 C3 N7 118.9(2) . . . . ?
O2 N10 C3 N9 -3.5(2) . . . . ?
O3 N9 C3 N7 -12.0(3) . . . . ?
O3 N9 C3 N10 107.5(2) . . . . ?
O4 N9 C3 N7 166.20(18) . . . . ?
O4 N9 C3 N10 -74.3(2) . . . . ?
N5 N6 N7 N8 -0.1(2) . . . . ?
N5 N6 N7 C3 178.78(18) . . . . ?
N5 C2 C1 N1 -176.3(16) . . . . ?
N5 C2 C1 N4 -3(3) . . . . ?
N6 N5 C2 N8 -0.2(2) . . . . ?
N6 N5 C2 C1 -175.7(15) . . . . ?
N6 N7 N8 C2 0.0(2) . . . . ?
N6 N7 C3 N9 -102.0(2) . . . . ?
N6 N7 C3 N10 138.59(19) . . . . ?
N7 N8 C2 N5 0.2(2) . . . . ?
N7 N8 C2 C1 175.8(15) . . . . ?
N8 N7 C3 N9 76.7(2) . . . . ?
N8 N7 C3 N10 -42.7(2) . . . . ?
N8 C2 C1 N1 9(3) . . . . ?
N8 C2 C1 N4 -178.3(15) . . . . ?
C2 N5 N6 N7 0.2(2) . . . . ?
C3 N7 N8 C2 -178.88(18) . . . . ?
N1 N2 N3 N4 -4.2(17) . . . . ?
N2 N1 C1 C2 -180(2) . . . . ?
N2 N1 C1 N4 7(2) . . . . ?
N2 N3 N4 C1 8(3) . . . . ?
N3 N4 C1 C2 177.7(11) . . . . ?
N3 N4 C1 N1 -8(3) . . . . ?
C1 N1 N2 N3 -1.5(7) . . . . ?

_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_20230419_zm_nlg_89_nh3oh_0m
_database_code_depnum_ccdc_archive 'CCDC 2336291'
loop_
_audit_author_name
_audit_author_address
yxzthirtythree
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C4 H20 N16 Na4 O10'
_chemical_formula_sum            'C4 H20 N16 Na4 O10'
_chemical_formula_weight         544.32
_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                   7.1884(8)
_cell_length_b                   7.5195(7)
_cell_length_c                   21.1688(19)
_cell_angle_alpha                94.666(4)
_cell_angle_beta                 92.681(4)
_cell_angle_gamma                112.464(4)
_cell_volume                     1050.14(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8205
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.949
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1665 before and 0.0953 after correction.
The Ratio of minimum to maximum transmission is 0.8321.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16269
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4087
_reflns_number_total             4774
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.101
_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)+(0.0557P)²+0.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O7-H7B \\sim O7-H7A
 with sigma of 0.02
 O5-H5A \\sim O5-H5B
 with sigma of 0.02
3.a Everything fixed:
 H5B
3.b Rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
C1 C 1.2540(2) 1.0106(2) -0.01202(7) 0.0152(3) Uani 1 1 d . . . . .
Na1 Na 0.53303(9) 0.47011(8) 0.42948(3) 0.01792(16) Uani 1 1 d . . . . .
N1 N 1.1660(2) 0.86032(19) -0.05599(6) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.75194(18) 0.51786(17) 0.52119(5) 0.0199(2) Uani 1 1 d . . . . .
H1A H 0.853(4) 0.619(3) 0.5294(10) 0.033(6) Uiso 1 1 d . . . . .
H1B H 0.776(4) 0.429(4) 0.5330(12) 0.045(7) Uiso 1 1 d . . . . .
C2 C 1.2425(2) 0.9998(2) 0.05655(7) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.37502(18) 0.50052(19) 0.33132(6) 0.0223(3) Uani 1 1 d . . . . .
H2A H 0.273(4) 0.411(4) 0.3127(12) 0.048(7) Uiso 1 1 d . . . . .
H2B H 0.333(4) 0.586(4) 0.3404(11) 0.036(6) Uiso 1 1 d . . . . .
N2 N 1.2125(2) 0.93330(19) -0.11186(6) 0.0219(3) Uani 1 1 d . . . . .
Na2 Na 0.68528(10) 0.59459(9) 0.28847(3) 0.02274(17) Uani 1 1 d . . . . .
Na3 Na 0.88193(10) 0.32521(9) 0.21082(3) 0.02315(17) Uani 1 1 d . . . . .
H5A H 0.584(4) 0.798(4) 0.1861(9) 0.053(8) Uiso 1 1 d D . . . .
C3 C 0.2700(2) -0.0206(2) 0.46071(7) 0.0140(3) Uani 1 1 d . . . . .
N3 N 1.3231(2) 1.1190(2) -0.10118(6) 0.0228(3) Uani 1 1 d . . . . .
O3 O 0.82700(19) 0.47482(19) 0.37480(6) 0.0225(3) Uani 1 1 d . . . . .
H3A H 0.924(4) 0.570(4) 0.3938(11) 0.036(6) Uiso 1 1 d . . . . .
H3B H 0.845(4) 0.387(4) 0.3870(13) 0.055(8) Uiso 1 1 d . . . . .
O4 O 0.57686(19) 0.2215(2) 0.26070(6) 0.0333(3) Uani 1 1 d . . . . .
H4A H 0.479(4) 0.170(4) 0.2284(13) 0.052(7) Uiso 1 1 d . . . . .
H4B H 0.530(4) 0.170(4) 0.2949(13) 0.057(8) Uiso 1 1 d . . . . .
Na4 Na 0.98843(10) 0.48941(9) 0.07193(3) 0.02110(16) Uani 1 1 d . . . . .
C4 C 0.2320(2) 0.0064(2) 0.52747(7) 0.0142(3) Uani 1 1 d . . . . .
N4 N 1.3528(2) 1.17321(19) -0.03800(6) 0.0205(3) Uani 1 1 d . . . . .
O5 O 0.5472(2) 0.76929(19) 0.22154(6) 0.0313(3) Uani 1 1 d D . . . .
H5B H 0.544330 0.868350 0.240590 0.111 Uiso 1 1 d D . . . .
N5 N 1.1330(2) 0.84043(19) 0.08205(6) 0.0200(3) Uani 1 1 d . . . . .
O6 O 1.00582(18) 0.67457(18) 0.25203(6) 0.0247(3) Uani 1 1 d . . . . .
H6A H 1.049(4) 0.732(4) 0.2228(12) 0.042(7) Uiso 1 1 d . . . . .
H6B H 1.093(4) 0.727(4) 0.2837(12) 0.043(7) Uiso 1 1 d . . . . .
N6 N 1.3394(2) 1.14820(19) 0.10086(6) 0.0212(3) Uani 1 1 d . . . . .
O7 O 1.04644(19) 0.18136(18) 0.27303(6) 0.0253(3) Uani 1 1 d D . . . .
H7A H 0.978546 0.141681 0.305604 0.038 Uiso 1 1 d DR U . . .
H7B H 1.077(4) 0.103(4) 0.2501(13) 0.068(9) Uiso 1 1 d D . . . .
N7 N 1.2862(2) 1.0752(2) 0.15624(6) 0.0231(3) Uani 1 1 d . . . . .
N8 N 1.1639(2) 0.8922(2) 0.14521(6) 0.0227(3) Uani 1 1 d . . . . .
O8 O 0.7127(2) 0.4713(2) 0.14074(6) 0.0269(3) Uani 1 1 d . . . . .
H8A H 0.607(4) 0.383(4) 0.1222(11) 0.037(6) Uiso 1 1 d . . . . .
H8B H 0.699(4) 0.570(4) 0.1371(12) 0.048(8) Uiso 1 1 d . . . . .
O9 O 1.18543(19) 0.45775(19) 0.16022(6) 0.0241(3) Uani 1 1 d . . . . .
H9A H 1.231(4) 0.381(4) 0.1479(12) 0.044(7) Uiso 1 1 d . . . . .
H9B H 1.285(4) 0.548(4) 0.1803(13) 0.053(8) Uiso 1 1 d . . . . .
N9 N 0.3126(2) 0.17473(18) 0.56413(6) 0.0174(3) Uani 1 1 d . . . . .
N10 N 0.2400(2) 0.13501(19) 0.62090(6) 0.0195(3) Uani 1 1 d . . . . .
O10 O 1.25235(18) 0.50531(18) 0.00859(6) 0.0232(3) Uani 1 1 d . . . . .
H10A H 1.369(4) 0.602(4) 0.0154(11) 0.044(7) Uiso 1 1 d . . . . .
H10B H 1.279(4) 0.411(4) 0.0044(12) 0.049(7) Uiso 1 1 d . . . . .
N11 N 0.1218(2) -0.04843(19) 0.61789(6) 0.0198(3) Uani 1 1 d . . . . .
N12 N 0.1132(2) -0.13558(18) 0.55910(6) 0.0181(3) Uani 1 1 d . . . . .
N13 N 0.1923(2) -0.19040(18) 0.42459(6) 0.0173(3) Uani 1 1 d . . . . .
N14 N 0.3871(2) 0.12084(18) 0.42835(6) 0.0176(3) Uani 1 1 d . . . . .
N15 N 0.3810(2) 0.03342(19) 0.37005(6) 0.0193(3) Uani 1 1 d . . . . .
N16 N 0.2659(2) -0.15167(19) 0.36763(6) 0.0195(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3310(19) . ?
C1 C2 1.465(2) . ?
C1 N4 1.3354(18) . ?
Na1 Na1 3.0689(12) 2_666 ?
Na1 O1 2.3708(13) 2_666 ?
Na1 O1 2.3544(13) . ?
Na1 O2 2.3908(13) . ?
Na1 Na2 3.3108(9) . ?
Na1 O3 2.4465(14) . ?
Na1 N9 2.4586(14) 2_666 ?
Na1 N14 2.4250(14) . ?
N1 N2 1.3469(18) . ?
N1 Na4 2.4190(14) 2_765 ?
O1 H1A 0.82(2) . ?
O1 H1B 0.81(3) . ?
C2 N5 1.3310(19) . ?
C2 N6 1.3360(19) . ?
O2 H2A 0.84(3) . ?
O2 H2B 0.82(3) . ?
O2 Na2 2.3205(13) . ?
N2 Na3 2.6123(14) 2_765 ?
N2 N3 1.3102(19) . ?
Na2 Na3 3.2661(10) . ?
Na2 O3 2.4461(14) . ?
Na2 O4 2.6153(17) . ?
Na2 O5 2.4263(15) . ?
Na2 O6 2.3343(14) . ?
Na2 N10 2.5568(14) 2_666 ?
Na3 O4 2.3614(14) . ?
Na3 Na4 3.2914(9) . ?
Na3 O6 2.4943(14) . ?
Na3 O7 2.3165(14) . ?
Na3 O8 2.4505(16) . ?
Na3 O9 2.3730(14) . ?
C3 C4 1.465(2) . ?
C3 N13 1.3354(18) . ?
C3 N14 1.3405(18) . ?
N3 N4 1.3486(18) . ?
O3 H3A 0.84(3) . ?
O3 H3B 0.78(3) . ?
O4 H4A 0.90(3) . ?
O4 H4B 0.87(3) . ?
Na4 Na4 3.0715(13) 2_765 ?
Na4 N5 2.4256(14) . ?
Na4 N8 3.0504(15) . ?
Na4 O8 2.4830(15) . ?
Na4 O9 2.3744(14) . ?
Na4 O10 2.3854(14) 2_765 ?
Na4 O10 2.3457(14) . ?
C4 N9 1.3333(19) . ?
C4 N12 1.3380(18) . ?
O5 H5A 0.824(17) . ?
O5 H5B 0.8254 . ?
N5 N8 1.3452(18) . ?
O6 H6A 0.79(3) . ?
O6 H6B 0.85(3) . ?
N6 N7 1.3446(19) . ?
O7 H7A 0.8698 . ?
O7 H7B 0.836(17) . ?
N7 N8 1.3134(19) . ?
O8 H8A 0.85(3) . ?
O8 H8B 0.79(3) . ?
O9 H9A 0.80(3) . ?
O9 H9B 0.84(3) . ?
N9 N10 1.3430(17) . ?
N10 N11 1.3091(18) . ?
O10 H10A 0.87(3) . ?
O10 H10B 0.80(3) . ?
N11 N12 1.3460(18) . ?
N13 N16 1.3482(17) . ?
N14 N15 1.3409(18) . ?
N15 N16 1.3148(18) . ?

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
N1 C1 C2 124.18(13) . . ?
N1 C1 N4 111.81(13) . . ?
N4 C1 C2 124.00(13) . . ?
Na1 Na1 Na2 157.19(3) 2_666 . ?
O1 Na1 Na1 49.73(3) . 2_666 ?
O1 Na1 Na1 49.26(3) 2_666 2_666 ?
O1 Na1 O1 99.00(4) . 2_666 ?
O1 Na1 O2 165.14(5) . . ?
O1 Na1 O2 87.49(5) 2_666 . ?
O1 Na1 Na2 129.34(4) 2_666 . ?
O1 Na1 Na2 124.28(4) . . ?
O1 Na1 O3 176.32(5) 2_666 . ?
O1 Na1 O3 83.01(5) . . ?
O1 Na1 N9 91.06(5) 2_666 2_666 ?
O1 Na1 N9 83.32(5) . 2_666 ?
O1 Na1 N14 88.62(5) 2_666 . ?
O1 Na1 N14 94.06(5) . . ?
O2 Na1 Na1 135.05(5) . 2_666 ?
O2 Na1 Na2 44.49(3) . . ?
O2 Na1 O3 89.85(5) . . ?
O2 Na1 N9 83.20(5) . 2_666 ?
O2 Na1 N14 99.47(5) . . ?
O3 Na1 Na1 132.65(4) . 2_666 ?
O3 Na1 Na2 47.41(3) . . ?
O3 Na1 N9 86.09(5) . 2_666 ?
N9 Na1 Na1 85.70(4) 2_666 2_666 ?
N9 Na1 Na2 71.49(3) 2_666 . ?
N14 Na1 Na1 92.05(4) . 2_666 ?
N14 Na1 Na2 110.73(4) . . ?
N14 Na1 O3 94.33(5) . . ?
N14 Na1 N9 177.28(5) . 2_666 ?
C1 N1 N2 104.81(12) . . ?
C1 N1 Na4 143.42(11) . 2_765 ?
N2 N1 Na4 110.49(9) . 2_765 ?
Na1 O1 Na1 81.00(4) . 2_666 ?
Na1 O1 H1A 112.8(15) 2_666 . ?
Na1 O1 H1A 120.8(16) . . ?
Na1 O1 H1B 108.6(18) 2_666 . ?
Na1 O1 H1B 120.3(18) . . ?
H1A O1 H1B 109(2) . . ?
N5 C2 C1 123.81(13) . . ?
N5 C2 N6 111.96(13) . . ?
N6 C2 C1 124.23(13) . . ?
Na1 O2 H2A 122.5(18) . . ?
Na1 O2 H2B 104.1(16) . . ?
H2A O2 H2B 103(2) . . ?
Na2 O2 Na1 89.28(5) . . ?
Na2 O2 H2A 121.2(17) . . ?
Na2 O2 H2B 116.5(16) . . ?
N1 N2 Na3 114.81(9) . 2_765 ?
N3 N2 N1 109.34(12) . . ?
N3 N2 Na3 134.92(10) . 2_765 ?
O2 Na2 Na1 46.22(3) . . ?
O2 Na2 Na3 128.63(4) . . ?
O2 Na2 O3 91.52(5) . . ?
O2 Na2 O4 83.06(5) . . ?
O2 Na2 O5 84.22(5) . . ?
O2 Na2 O6 174.94(6) . . ?
O2 Na2 N10 79.13(5) . 2_666 ?
Na3 Na2 Na1 116.44(3) . . ?
O3 Na2 Na1 47.42(3) . . ?
O3 Na2 Na3 77.91(4) . . ?
O3 Na2 O4 72.25(5) . . ?
O3 Na2 N10 77.85(5) . 2_666 ?
O4 Na2 Na1 83.45(3) . . ?
O4 Na2 Na3 45.70(3) . . ?
O5 Na2 Na1 124.40(4) . . ?
O5 Na2 Na3 114.24(4) . . ?
O5 Na2 O3 167.03(5) . . ?
O5 Na2 O4 119.15(5) . . ?
O5 Na2 N10 89.31(5) . 2_666 ?
O6 Na2 Na1 129.14(4) . . ?
O6 Na2 Na3 49.54(3) . . ?
O6 Na2 O3 83.48(5) . . ?
O6 Na2 O4 94.63(5) . . ?
O6 Na2 O5 100.83(5) . . ?
O6 Na2 N10 100.49(5) . 2_666 ?
N10 Na2 Na1 62.16(3) 2_666 . ?
N10 Na2 Na3 143.27(4) 2_666 . ?
N10 Na2 O4 144.58(5) 2_666 . ?
N2 Na3 Na2 138.87(4) 2_765 . ?
N2 Na3 Na4 63.36(3) 2_765 . ?
Na2 Na3 Na4 107.73(3) . . ?
O4 Na3 N2 101.08(5) . 2_765 ?
O4 Na3 Na2 52.44(4) . . ?
O4 Na3 Na4 131.16(4) . . ?
O4 Na3 O6 97.20(5) . . ?
O4 Na3 O8 84.81(5) . . ?
O4 Na3 O9 174.60(6) . . ?
O6 Na3 N2 147.49(5) . 2_765 ?
O6 Na3 Na2 45.40(3) . . ?
O6 Na3 Na4 84.38(4) . . ?
O7 Na3 N2 96.45(5) . 2_765 ?
O7 Na3 Na2 115.64(4) . . ?
O7 Na3 O4 96.94(5) . . ?
O7 Na3 Na4 129.20(4) . . ?
O7 Na3 O6 107.80(5) . . ?
O7 Na3 O8 177.41(5) . . ?
O7 Na3 O9 87.22(5) . . ?
O8 Na3 N2 81.32(5) . 2_765 ?
O8 Na3 Na2 66.95(4) . . ?
O8 Na3 Na4 48.58(3) . . ?
O8 Na3 O6 73.80(5) . . ?
O9 Na3 N2 81.80(5) . 2_765 ?
O9 Na3 Na2 122.57(4) . . ?
O9 Na3 Na4 46.12(3) . . ?
O9 Na3 O6 78.19(5) . . ?
O9 Na3 O8 91.15(5) . . ?
N13 C3 C4 123.88(13) . . ?
N13 C3 N14 111.62(13) . . ?
N14 C3 C4 124.50(13) . . ?
N2 N3 N4 109.58(12) . . ?
Na1 O3 H3A 104.3(15) . . ?
Na1 O3 H3B 102(2) . . ?
Na2 O3 Na1 85.17(5) . . ?
Na2 O3 H3A 107.2(16) . . ?
Na2 O3 H3B 147(2) . . ?
H3A O3 H3B 102(3) . . ?
Na2 O4 H4A 113.6(17) . . ?
Na2 O4 H4B 105.6(18) . . ?
Na3 O4 Na2 81.86(5) . . ?
Na3 O4 H4A 104.7(16) . . ?
Na3 O4 H4B 139.1(18) . . ?
H4A O4 H4B 108(2) . . ?
N1 Na4 Na3 71.34(4) 2_765 . ?
N1 Na4 Na4 91.11(4) 2_765 2_765 ?
N1 Na4 N5 176.65(5) 2_765 . ?
N1 Na4 N8 157.59(5) 2_765 . ?
N1 Na4 O8 86.47(5) 2_765 . ?
Na4 Na4 Na3 162.26(3) 2_765 . ?
N5 Na4 Na3 111.36(4) . . ?
N5 Na4 Na4 86.10(4) . 2_765 ?
N5 Na4 N8 25.30(4) . . ?
N5 Na4 O8 93.97(5) . . ?
N8 Na4 Na3 86.29(3) . . ?
N8 Na4 Na4 111.30(4) . 2_765 ?
O8 Na4 Na3 47.73(4) . . ?
O8 Na4 Na4 131.01(5) . 2_765 ?
O8 Na4 N8 79.18(4) . . ?
O9 Na4 N1 87.42(5) . 2_765 ?
O9 Na4 Na3 46.09(3) . . ?
O9 Na4 Na4 138.49(5) . 2_765 ?
O9 Na4 N5 95.90(5) . . ?
O9 Na4 N8 75.64(5) . . ?
O9 Na4 O8 90.32(5) . . ?
O9 Na4 O10 171.39(5) . 2_765 ?
O10 Na4 N1 88.11(5) 2_765 2_765 ?
O10 Na4 N1 93.37(5) . 2_765 ?
O10 Na4 Na3 125.36(4) 2_765 . ?
O10 Na4 Na3 131.19(4) . . ?
O10 Na4 Na4 50.08(4) . 2_765 ?
O10 Na4 Na4 48.96(3) 2_765 2_765 ?
O10 Na4 N5 88.66(5) 2_765 . ?
O10 Na4 N5 86.26(5) . . ?
O10 Na4 N8 106.62(5) 2_765 . ?
O10 Na4 N8 100.65(4) . . ?
O10 Na4 O8 82.05(5) 2_765 . ?
O10 Na4 O8 178.89(5) . . ?
O10 Na4 O9 88.57(5) . . ?
O10 Na4 O10 99.04(5) . 2_765 ?
N9 C4 C3 124.13(13) . . ?
N9 C4 N12 111.92(13) . . ?
N12 C4 C3 123.95(13) . . ?
C1 N4 N3 104.46(12) . . ?
Na2 O5 H5A 124.3(19) . . ?
Na2 O5 H5B 112.9 . . ?
H5A O5 H5B 105.8 . . ?
C2 N5 Na4 147.05(10) . . ?
C2 N5 N8 104.75(12) . . ?
N8 N5 Na4 104.30(9) . . ?
Na2 O6 Na3 85.06(4) . . ?
Na2 O6 H6A 128.1(19) . . ?
Na2 O6 H6B 107.9(16) . . ?
Na3 O6 H6A 105.6(18) . . ?
Na3 O6 H6B 124.2(17) . . ?
H6A O6 H6B 107(2) . . ?
C2 N6 N7 104.32(12) . . ?
Na3 O7 H7A 109.5 . . ?
Na3 O7 H7B 110(2) . . ?
H7A O7 H7B 118.7 . . ?
N8 N7 N6 109.75(12) . . ?
N5 N8 Na4 50.40(7) . . ?
N7 N8 Na4 155.64(10) . . ?
N7 N8 N5 109.22(13) . . ?
Na3 O8 Na4 83.69(5) . . ?
Na3 O8 H8A 108.5(16) . . ?
Na3 O8 H8B 141.4(19) . . ?
Na4 O8 H8A 105.6(15) . . ?
Na4 O8 H8B 103.0(19) . . ?
H8A O8 H8B 106(3) . . ?
Na3 O9 Na4 87.79(5) . . ?
Na3 O9 H9A 114.6(18) . . ?
Na3 O9 H9B 118.7(18) . . ?
Na4 O9 H9A 106.2(18) . . ?
Na4 O9 H9B 125.4(19) . . ?
H9A O9 H9B 104(2) . . ?
C4 N9 Na1 147.79(10) . 2_666 ?
C4 N9 N10 104.63(12) . . ?
N10 N9 Na1 105.31(9) . 2_666 ?
N9 N10 Na2 120.62(9) . 2_666 ?
N11 N10 Na2 129.66(10) . 2_666 ?
N11 N10 N9 109.48(12) . . ?
Na4 O10 Na4 80.96(5) . 2_765 ?
Na4 O10 H10A 119.4(16) 2_765 . ?
Na4 O10 H10A 120.5(16) . . ?
Na4 O10 H10B 113.7(19) 2_765 . ?
Na4 O10 H10B 116.7(18) . . ?
H10A O10 H10B 105(2) . . ?
N10 N11 N12 109.82(12) . . ?
C4 N12 N11 104.15(12) . . ?
C3 N13 N16 104.64(12) . . ?
C3 N14 Na1 142.10(10) . . ?
C3 N14 N15 104.69(12) . . ?
N15 N14 Na1 111.07(9) . . ?
N16 N15 N14 109.66(12) . . ?
N15 N16 N13 109.38(12) . . ?

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
C1 N1 N2 Na3 170.49(10) . . . 2_765 ?
C1 N1 N2 N3 -0.11(18) . . . . ?
C1 C2 N5 Na4 29.0(3) . . . . ?
C1 C2 N5 N8 -179.85(14) . . . . ?
C1 C2 N6 N7 179.74(14) . . . . ?
Na1 N9 N10 Na2 -6.99(12) 2_666 . . 2_666 ?
Na1 N9 N10 N11 167.97(10) 2_666 . . . ?
Na1 N14 N15 N16 -167.32(10) . . . . ?
N1 C1 C2 N5 -4.0(2) . . . . ?
N1 C1 C2 N6 176.32(15) . . . . ?
N1 C1 N4 N3 0.09(18) . . . . ?
N1 N2 N3 N4 0.17(19) . . . . ?
C2 C1 N1 N2 179.49(14) . . . . ?
C2 C1 N1 Na4 -16.0(3) . . . 2_765 ?
C2 C1 N4 N3 -179.39(14) . . . . ?
C2 N5 N8 Na4 -164.30(15) . . . . ?
C2 N5 N8 N7 0.22(18) . . . . ?
C2 N6 N7 N8 0.09(18) . . . . ?
N2 N3 N4 C1 -0.16(18) . . . . ?
Na2 N10 N11 N12 174.56(10) 2_666 . . . ?
Na3 N2 N3 N4 -167.75(12) 2_765 . . . ?
C3 C4 N9 Na1 22.5(3) . . . 2_666 ?
C3 C4 N9 N10 -179.65(14) . . . . ?
C3 C4 N12 N11 179.76(14) . . . . ?
C3 N13 N16 N15 -0.35(17) . . . . ?
C3 N14 N15 N16 -0.09(17) . . . . ?
Na4 N1 N2 Na3 0.25(13) 2_765 . . 2_765 ?
Na4 N1 N2 N3 -170.35(11) 2_765 . . . ?
Na4 N5 N8 N7 164.51(11) . . . . ?
C4 C3 N13 N16 -179.41(14) . . . . ?
C4 C3 N14 Na1 -20.0(3) . . . . ?
C4 C3 N14 N15 179.58(14) . . . . ?
C4 N9 N10 Na2 -174.99(10) . . . 2_666 ?
C4 N9 N10 N11 -0.02(17) . . . . ?
N4 C1 N1 N2 0.01(18) . . . . ?
N4 C1 N1 Na4 164.56(14) . . . 2_765 ?
N4 C1 C2 N5 175.39(15) . . . . ?
N4 C1 C2 N6 -4.3(2) . . . . ?
N5 C2 N6 N7 0.05(18) . . . . ?
N6 C2 N5 Na4 -151.33(16) . . . . ?
N6 C2 N5 N8 -0.16(18) . . . . ?
N6 N7 N8 Na4 29.7(3) . . . . ?
N6 N7 N8 N5 -0.20(19) . . . . ?
N9 C4 N12 N11 0.26(17) . . . . ?
N9 N10 N11 N12 0.19(18) . . . . ?
N10 N11 N12 C4 -0.27(17) . . . . ?
N12 C4 N9 Na1 -158.04(15) . . . 2_666 ?
N12 C4 N9 N10 -0.15(18) . . . . ?
N13 C3 C4 N9 178.48(15) . . . . ?
N13 C3 C4 N12 -1.0(2) . . . . ?
N13 C3 N14 Na1 160.24(13) . . . . ?
N13 C3 N14 N15 -0.14(17) . . . . ?
N14 C3 C4 N9 -1.2(2) . . . . ?
N14 C3 C4 N12 179.35(14) . . . . ?
N14 C3 N13 N16 0.30(17) . . . . ?
N14 N15 N16 N13 0.29(17) . . . . ?

_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_cu_20240416_wq_nlg_98_n_ly_0m
_database_code_depnum_ccdc_archive 'CCDC 2349953'
loop_
_audit_author_name
_audit_author_address
yxzthirtyotwo
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H12 Mg O6, H2 O, C3 N12'
_chemical_formula_sum            'C3 H14 Mg N12 O7'
_chemical_formula_weight         354.57
_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 0.0181 0.0091 '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 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   6.5363(3)
_cell_length_b                   9.9124(3)
_cell_length_c                   12.1756(4)
_cell_angle_alpha                100.358(2)
_cell_angle_beta                 99.193(3)
_cell_angle_gamma                108.096(2)
_cell_volume                     717.75(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      67.743
_cell_measurement_theta_min      3.793
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8869
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_min         3.793
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2097
_reflns_number_total             2608
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.026
_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)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Mg1-H6A \\sim Mg1-H6B
 with sigma of 0.02
 Mg1-H7A \\sim Mg1-H7B
 with sigma of 0.02
3.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O2(H2A,H2B)
3.b Rotating group:
 O4(H4A,H4B), O5(H5A,H5B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Mg1 Mg 1.32098(13) 0.81390(8) 1.19746(6) 0.0224(3) Uani 1 1 d D . . . .
H1A H 0.983(7) 0.666(5) 1.026(4) 0.075(13) Uiso 1 1 d . . . . .
H1B H 0.929(7) 0.620(5) 1.114(4) 0.076(15) Uiso 1 1 d . . . . .
H3A H 1.096(7) 0.976(4) 1.270(3) 0.064(12) Uiso 1 1 d . . . . .
H3B H 1.046(8) 0.866(5) 1.318(4) 0.076(15) Uiso 1 1 d . . . . .
O1 O 1.0321(3) 0.6620(2) 1.09369(18) 0.0379(5) Uani 1 1 d . . . . .
O3 O 1.1479(3) 0.9168(2) 1.29718(17) 0.0306(4) Uani 1 1 d . . . . .
O4 O 1.6126(3) 0.95914(19) 1.30534(15) 0.0315(4) Uani 1 1 d . . . . .
H4A H 1.585257 1.026711 1.349326 0.047 Uiso 1 1 d R U . . .
H4B H 1.695577 1.004950 1.265697 0.047 Uiso 1 1 d R U . . .
O5 O 1.5139(3) 0.7223(2) 1.11237(15) 0.0358(5) Uani 1 1 d . . . . .
H5A H 1.447704 0.685572 1.040873 0.054 Uiso 1 1 d R U . . .
H5B H 1.523544 0.647992 1.137733 0.054 Uiso 1 1 d R U . . .
O6 O 1.3249(3) 0.95737(18) 1.09580(15) 0.0320(4) Uani 1 1 d G . . . .
H6A H 1.248282 0.940458 1.027175 0.048 Uiso 1 1 d DG U . . .
H6B H 1.391869 1.050624 1.115539 0.048 Uiso 1 1 d DG U . . .
O7 O 1.3074(3) 0.68255(18) 1.30798(15) 0.0336(5) Uani 1 1 d G . . . .
H7A H 1.355572 0.708762 1.381374 0.050 Uiso 1 1 d DG U . . .
H7B H 1.249788 0.588662 1.292654 0.050 Uiso 1 1 d DG U . . .
O2 O 0.4720(3) 0.8302(2) 1.53449(15) 0.0358(5) Uani 1 1 d G . . . .
H2A H 0.462015 0.777898 1.583962 0.054 Uiso 1 1 d G U . . .
H2B H 0.607552 0.888399 1.553672 0.054 Uiso 1 1 d G U . . .
N1 N 1.0140(4) 0.8596(2) 1.76962(17) 0.0269(5) Uani 1 1 d . . . . .
N2 N 1.0292(4) 0.8380(2) 1.87618(17) 0.0299(5) Uani 1 1 d . . . . .
N3 N 0.9507(4) 0.6977(2) 1.87056(18) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.8824(3) 0.6216(2) 1.76084(17) 0.0252(5) Uani 1 1 d . . . . .
N5 N 0.8821(3) 0.6939(2) 1.58180(17) 0.0252(5) Uani 1 1 d . . . . .
N6 N 0.7786(3) 0.5596(2) 1.51353(17) 0.0257(5) Uani 1 1 d . . . . .
N7 N 0.9473(4) 0.7978(2) 1.52591(18) 0.0294(5) Uani 1 1 d . . . . .
N8 N 0.8826(4) 0.7305(2) 1.41635(17) 0.0274(5) Uani 1 1 d . . . . .
N9 N 0.6060(3) 0.3329(2) 1.30132(17) 0.0260(5) Uani 1 1 d . . . . .
N10 N 0.5392(4) 0.2669(2) 1.18897(17) 0.0275(5) Uani 1 1 d . . . . .
N11 N 0.5806(4) 0.3656(2) 1.12872(18) 0.0282(5) Uani 1 1 d . . . . .
N12 N 0.6765(4) 0.5003(2) 1.20033(17) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.9237(4) 0.7236(2) 1.70316(19) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.7823(4) 0.5872(2) 1.41037(19) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.6885(4) 0.4750(2) 1.3046(2) 0.0212(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.053(2) . ?
Mg1 O3 2.122(2) . ?
Mg1 O4 2.0606(19) . ?
Mg1 O5 2.0680(19) . ?
Mg1 O6 2.0436(18) . ?
Mg1 O7 2.0273(18) . ?
O1 H1A 0.84(4) . ?
O1 H1B 0.78(5) . ?
O3 H3A 0.85(4) . ?
O3 H3B 0.80(5) . ?
O4 H4A 0.8621 . ?
O4 H4B 0.8619 . ?
O5 H5A 0.8634 . ?
O5 H5B 0.8643 . ?
O6 H6A 0.8606 . ?
O6 H6B 0.8596 . ?
O7 H7A 0.8608 . ?
O7 H7B 0.8603 . ?
O2 H2A 0.8602 . ?
O2 H2B 0.8605 . ?
N1 N2 1.346(3) . ?
N1 C1 1.335(3) . ?
N2 N3 1.310(3) . ?
N3 N4 1.338(3) . ?
N4 C1 1.317(3) . ?
N5 N6 1.336(3) . ?
N5 N7 1.333(3) . ?
N5 C1 1.418(3) . ?
N6 C2 1.335(3) . ?
N7 N8 1.315(3) . ?
N8 C2 1.349(3) . ?
N9 N10 1.342(3) . ?
N9 C3 1.333(3) . ?
N10 N11 1.313(3) . ?
N11 N12 1.350(3) . ?
N12 C3 1.332(3) . ?
C2 C3 1.443(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
O1 Mg1 O3 92.17(9) . . ?
O1 Mg1 O4 177.40(8) . . ?
O1 Mg1 O5 92.61(9) . . ?
O4 Mg1 O3 88.41(8) . . ?
O4 Mg1 O5 86.74(8) . . ?
O5 Mg1 O3 174.92(8) . . ?
O6 Mg1 O1 92.18(8) . . ?
O6 Mg1 O3 88.70(8) . . ?
O6 Mg1 O4 90.37(8) . . ?
O6 Mg1 O5 92.84(8) . . ?
O7 Mg1 O1 88.91(8) . . ?
O7 Mg1 O3 86.33(8) . . ?
O7 Mg1 O4 88.60(8) . . ?
O7 Mg1 O5 92.03(8) . . ?
O7 Mg1 O6 174.95(8) . . ?
Mg1 O1 H1A 122(3) . . ?
Mg1 O1 H1B 126(3) . . ?
H1A O1 H1B 106(4) . . ?
Mg1 O3 H3A 117(3) . . ?
Mg1 O3 H3B 118(3) . . ?
H3A O3 H3B 104(4) . . ?
Mg1 O4 H4A 109.3 . . ?
Mg1 O4 H4B 109.5 . . ?
H4A O4 H4B 104.4 . . ?
Mg1 O5 H5A 109.7 . . ?
Mg1 O5 H5B 109.5 . . ?
H5A O5 H5B 104.3 . . ?
Mg1 O6 H6A 128.1 . . ?
Mg1 O6 H6B 127.0 . . ?
H6A O6 H6B 104.5 . . ?
Mg1 O7 H7A 127.5 . . ?
Mg1 O7 H7B 128.1 . . ?
H7A O7 H7B 104.4 . . ?
H2A O2 H2B 104.5 . . ?
C1 N1 N2 102.82(19) . . ?
N3 N2 N1 109.79(19) . . ?
N2 N3 N4 109.97(19) . . ?
C1 N4 N3 103.58(19) . . ?
N6 N5 C1 123.17(19) . . ?
N7 N5 N6 114.1(2) . . ?
N7 N5 C1 122.7(2) . . ?
C2 N6 N5 100.91(19) . . ?
N8 N7 N5 105.72(19) . . ?
N7 N8 C2 106.55(19) . . ?
C3 N9 N10 104.21(19) . . ?
N11 N10 N9 109.74(19) . . ?
N10 N11 N12 109.50(19) . . ?
C3 N12 N11 103.96(19) . . ?
N1 C1 N5 122.2(2) . . ?
N4 C1 N1 113.8(2) . . ?
N4 C1 N5 123.9(2) . . ?
N6 C2 N8 112.7(2) . . ?
N6 C2 C3 123.1(2) . . ?
N8 C2 C3 124.2(2) . . ?
N9 C3 C2 122.9(2) . . ?
N12 C3 N9 112.6(2) . . ?
N12 C3 C2 124.5(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
N1 N2 N3 N4 0.4(3) . . . . ?
N2 N1 C1 N4 0.2(3) . . . . ?
N2 N1 C1 N5 -178.4(2) . . . . ?
N2 N3 N4 C1 -0.2(3) . . . . ?
N3 N4 C1 N1 0.0(3) . . . . ?
N3 N4 C1 N5 178.6(2) . . . . ?
N5 N6 C2 N8 0.0(3) . . . . ?
N5 N6 C2 C3 -180.0(2) . . . . ?
N5 N7 N8 C2 -0.7(3) . . . . ?
N6 N5 N7 N8 0.8(3) . . . . ?
N6 N5 C1 N1 -175.4(2) . . . . ?
N6 N5 C1 N4 6.1(4) . . . . ?
N6 C2 C3 N9 -5.5(4) . . . . ?
N6 C2 C3 N12 175.3(2) . . . . ?
N7 N5 N6 C2 -0.5(3) . . . . ?
N7 N5 C1 N1 6.0(4) . . . . ?
N7 N5 C1 N4 -172.5(2) . . . . ?
N7 N8 C2 N6 0.4(3) . . . . ?
N7 N8 C2 C3 -179.6(2) . . . . ?
N8 C2 C3 N9 174.5(2) . . . . ?
N8 C2 C3 N12 -4.7(4) . . . . ?
N9 N10 N11 N12 -0.1(3) . . . . ?
N10 N9 C3 N12 -0.1(3) . . . . ?
N10 N9 C3 C2 -179.4(2) . . . . ?
N10 N11 N12 C3 0.0(3) . . . . ?
N11 N12 C3 N9 0.0(3) . . . . ?
N11 N12 C3 C2 179.3(2) . . . . ?
C1 N1 N2 N3 -0.4(3) . . . . ?
C1 N5 N6 C2 -179.2(2) . . . . ?
C1 N5 N7 N8 179.4(2) . . . . ?
C3 N9 N10 N11 0.1(3) . . . . ?

_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_cu_20230629_zm_nlgyxz_91
_database_code_depnum_ccdc_archive 'CCDC 2336298'
loop_
_audit_author_name
_audit_author_address
yxztwentyeight
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         '3(C0.667 H2.333 N2.667 Na0.333 O)'
_chemical_formula_sum            'C2 H7 N8 Na O3'
_chemical_formula_weight         214.15
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.6230(16)
_cell_length_b                   32.769(2)
_cell_length_c                   3.5078(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2600.5(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      67.279
_cell_measurement_theta_min      3.908
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1554 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.5382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            13631
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.639
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3260
_reflns_number_total             4706
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.050
_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)+(0.1086P)²+0.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Na3-H7B
 2.8 with sigma of 0.02
 H2B-H6A_$6
 2.2 with sigma of 0.01
 O7-H7B \\sim O7-H7A
 with sigma of 0.02
3.a Rotating group:
 O2(H2A,H2B), O5(H5A,H5B), O8(H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 O3(H3A,H3B), O4(H4A,H4B), O6(H6A,H6B), O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N9(H9), N20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.2736(3) 0.22810(19) 0.2869(16) 0.0361(13) Uani 1 1 d . . . A 4
H1A H 0.240(5) 0.218(3) 0.30(3) 0.03(2) Uiso 1 1 d . . . B 4
H1B H 0.267(5) 0.257(4) 0.30(3) 0.06(3) Uiso 1 1 d . . . C 4
Na1 Na 0.33809(14) 0.20510(9) 0.7854(9) 0.0362(7) Uani 1 1 d . . . A 4
N1 N 0.3261(3) 0.3042(2) 0.918(2) 0.0380(16) Uani 1 1 d . . . A 4
C1 C 0.3900(3) 0.3475(2) 0.734(2) 0.0292(16) Uani 1 1 d . . . A 4
O2 O 0.2956(3) 0.13781(17) 0.8323(19) 0.0448(15) Uani 1 1 d . . . A 4
H2A H 0.323918 0.119295 0.853411 0.067 Uiso 1 1 d R U . A 4
H2B H 0.275506 0.135328 1.047821 0.067 Uiso 1 1 d DR U . A 4
C2 C 0.4196(3) 0.3841(2) 0.616(2) 0.0313(16) Uani 1 1 d . . . A 4
Na2 Na 0.66188(14) 0.45823(9) 0.8496(8) 0.0359(7) Uani 1 1 d . . . D 4
N2 N 0.3725(3) 0.2831(2) 0.8234(19) 0.0339(15) Uani 1 1 d . . . A 4
O3 O 0.4050(3) 0.19149(17) 0.2897(16) 0.0372(12) Uani 1 1 d . . . A 4
H3A H 0.418875 0.162844 0.290421 0.056 Uiso 1 1 calc R U . A 4
H3B H 0.439158 0.210335 0.290425 0.056 Uiso 1 1 calc R U . A 4
C3 C 0.5786(3) 0.2811(2) 0.467(2) 0.0284(15) Uani 1 1 d . . . D 4
N3 N 0.4136(3) 0.31003(19) 0.7101(18) 0.0306(14) Uani 1 1 d . . . A 4
N4 N 0.3350(3) 0.34427(19) 0.8613(17) 0.0305(14) Uani 1 1 d . . . A 4
C4 C 0.6098(3) 0.3169(2) 0.598(2) 0.0314(16) Uani 1 1 d . . . D 4
O4 O 0.5943(2) 0.47138(16) 1.3394(16) 0.0339(12) Uani 1 1 d . . . D 4
H4A H 0.560465 0.452233 1.337809 0.051 Uiso 1 1 calc R U . D 4
H4B H 0.579924 0.499905 1.337813 0.051 Uiso 1 1 calc R U . D 4
O5 O 0.7025(3) 0.52702(18) 0.8090(19) 0.0443(14) Uani 1 1 d . . . D 4
H5A H 0.676987 0.547080 0.674021 0.066 Uiso 1 1 d R U . D 4
H5B H 0.738577 0.529550 0.651070 0.066 Uiso 1 1 d R U . D 4
N5 N 0.4773(3) 0.3866(2) 0.5297(19) 0.0328(14) Uani 1 1 d . . . A 4
H5 H 0.503481 0.366742 0.537010 0.039 Uiso 1 1 calc R U . A 4
O6 O 0.7280(2) 0.43773(17) 0.3537(15) 0.0349(12) Uani 1 1 d . . . D 4
H6A H 0.736046 0.408035 0.354415 0.052 Uiso 1 1 calc R U . D 4
H6B H 0.765495 0.453282 0.354416 0.052 Uiso 1 1 calc R U . D 4
N6 N 0.4867(3) 0.4253(2) 0.430(2) 0.0383(15) Uani 1 1 d . . . A 4
N7 N 0.4366(3) 0.4451(2) 0.456(2) 0.0404(16) Uani 1 1 d . . . A 4
N8 N 0.3934(3) 0.4206(2) 0.5707(19) 0.0380(15) Uani 1 1 d . . . A 4
N9 N 0.5194(3) 0.27895(19) 0.438(2) 0.0331(14) Uani 1 1 d . . . D 4
H9 H 0.493474 0.298040 0.493159 0.040 Uiso 1 1 calc R U . D 4
N10 N 0.5088(3) 0.2413(2) 0.3046(19) 0.0341(14) Uani 1 1 d . . . D 4
N11 N 0.5588(3) 0.2223(2) 0.253(2) 0.0379(15) Uani 1 1 d . . . D 4
N12 N 0.6036(3) 0.2463(2) 0.3570(19) 0.0358(15) Uani 1 1 d . . . D 4
N13 N 0.6675(3) 0.3185(2) 0.6748(18) 0.0334(14) Uani 1 1 d . . . D 4
N14 N 0.6780(3) 0.3577(2) 0.783(2) 0.0362(15) Uani 1 1 d . . . D 4
N15 N 0.6294(3) 0.3792(2) 0.776(2) 0.0350(14) Uani 1 1 d . . . D 4
N16 N 0.5863(3) 0.35359(19) 0.6632(19) 0.0324(14) Uani 1 1 d . . . D 4
Na3 Na 0.83610(14) 0.62650(10) 0.4608(9) 0.0373(7) Uani 1 1 d D . . E 4
C5 C 0.9203(3) 0.4490(2) 0.115(2) 0.0301(16) Uani 1 1 d . . . E 4
C6 C 0.8882(3) 0.4856(2) 0.243(2) 0.0268(15) Uani 1 1 d . . . E 4
O7 O 0.7687(3) 0.60597(18) -0.0253(18) 0.0398(14) Uani 1 1 d D . . E 4
H7B H 0.757(4) 0.584(3) -0.01(3) 0.060 Uiso 1 1 d D U . F 4
O8 O 0.7964(3) 0.69438(18) 0.524(2) 0.0505(17) Uani 1 1 d . . . E 4
H8A H 0.825130 0.711759 0.578478 0.076 Uiso 1 1 d R U . E 4
H8B H 0.773014 0.695659 0.724296 0.076 Uiso 1 1 d R U . E 4
O9 O 0.9043(2) 0.64052(17) 0.9620(16) 0.0359(12) Uani 1 1 d . . . E 4
H9A H 0.938503 0.621706 0.962246 0.054 Uiso 1 1 calc R U . E 4
H9B H 0.918006 0.669203 0.962232 0.054 Uiso 1 1 calc R U . E 4
N17 N 0.8942(3) 0.4145(2) 0.002(2) 0.0364(15) Uani 1 1 d . . . E 4
N18 N 0.9399(3) 0.3899(2) -0.0904(19) 0.0355(15) Uani 1 1 d . . . E 4
N19 N 0.9900(3) 0.4091(2) -0.035(2) 0.0391(16) Uani 1 1 d . . . E 4
N20 N 0.9788(3) 0.4467(2) 0.0912(19) 0.0345(14) Uani 1 1 d . . . E 4
H20 H 1.004633 0.465835 0.146821 0.041 Uiso 1 1 calc R U . E 4
N21 N 0.9126(3) 0.52230(18) 0.2818(18) 0.0299(14) Uani 1 1 d . . . E 4
N22 N 0.8312(3) 0.4877(2) 0.3226(19) 0.0347(15) Uani 1 1 d . . . E 4
N23 N 0.8218(3) 0.5268(2) 0.422(2) 0.0356(15) Uani 1 1 d . . . E 4
N24 N 0.8694(3) 0.5481(2) 0.3999(19) 0.0338(14) Uani 1 1 d . . . E 4
H7A H 0.745(5) 0.622(3) 0.00(4) 0.07(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
O1 H1A 0.84(10) . ?
O1 H1B 0.95(11) . ?
O1 Na1 2.399(7) . ?
O1 Na1 2.407(6) 1_554 ?
Na1 Na1 3.5078(3) 1_556 ?
Na1 Na1 3.5078(3) 1_554 ?
Na1 O2 2.411(7) . ?
Na1 N2 2.674(7) . ?
Na1 O3 2.347(6) . ?
Na1 O3 2.370(7) 1_556 ?
N1 N2 1.302(10) . ?
N1 N4 1.343(10) . ?
C1 C2 1.431(11) . ?
C1 N3 1.343(10) . ?
C1 N4 1.326(10) . ?
O2 H2A 0.8861 . ?
O2 H2B 0.8856 . ?
C2 N5 1.344(10) . ?
C2 N8 1.345(11) . ?
Na2 Na2 3.5078(3) 1_556 ?
Na2 O4 2.392(6) 1_554 ?
Na2 O4 2.340(6) . ?
Na2 O5 2.438(7) . ?
Na2 O6 2.390(6) . ?
Na2 O6 2.411(6) 1_556 ?
Na2 N15 2.704(7) . ?
N2 N3 1.343(9) . ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
C3 C4 1.445(11) . ?
C3 N9 1.344(10) . ?
C3 N12 1.329(10) . ?
C4 N13 1.332(10) . ?
C4 N16 1.336(11) . ?
O4 H4A 0.9900 . ?
O4 H4B 0.9900 . ?
O5 H5A 0.9947 . ?
O5 H5B 0.9900 . ?
N5 H5 0.8800 . ?
N5 N6 1.333(9) . ?
O6 H6A 0.9900 . ?
O6 H6B 0.9900 . ?
N6 N7 1.310(10) . ?
N7 N8 1.327(10) . ?
N9 H9 0.8800 . ?
N9 N10 1.342(9) . ?
N10 N11 1.302(10) . ?
N11 N12 1.335(9) . ?
N13 N14 1.360(9) . ?
N14 N15 1.305(9) . ?
N15 N16 1.347(9) . ?
Na3 Na3 3.5078(3) 1_556 ?
Na3 O7 2.384(7) . ?
Na3 O7 2.454(7) 1_556 ?
Na3 O8 2.409(7) . ?
Na3 O9 2.383(6) . ?
Na3 O9 2.377(6) 1_554 ?
Na3 N24 2.687(7) . ?
Na3 H7A 2.62(13) . ?
C5 C6 1.471(10) . ?
C5 N17 1.337(10) . ?
C5 N20 1.327(10) . ?
C6 N21 1.331(10) . ?
C6 N22 1.321(10) . ?
O7 H7B 0.76(7) . ?
O7 H7A 0.75(7) . ?
O8 H8A 0.8849 . ?
O8 H8B 0.8815 . ?
O9 H9A 0.9900 . ?
O9 H9B 0.9900 . ?
N17 N18 1.351(10) . ?
N18 N19 1.310(10) . ?
N19 N20 1.333(10) . ?
N20 H20 0.8800 . ?
N21 N24 1.357(9) . ?
N22 N23 1.344(10) . ?
N23 N24 1.285(10) . ?

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
H1A O1 H1B 105(9) . . ?
Na1 O1 H1A 117(6) 1_554 . ?
Na1 O1 H1A 113(6) . . ?
Na1 O1 H1B 112(7) . . ?
Na1 O1 H1B 116(7) 1_554 . ?
O1 Na1 O2 89.7(2) 1_556 . ?
O1 Na1 O2 95.4(2) . . ?
O1 Na1 N2 85.0(2) . . ?
O1 Na1 N2 80.8(2) 1_556 . ?
O2 Na1 N2 170.5(2) . . ?
O3 Na1 O1 84.9(2) . . ?
O3 Na1 O1 172.5(3) 1_556 . ?
O3 Na1 O2 97.7(2) . . ?
O3 Na1 O2 91.8(2) 1_556 . ?
O3 Na1 N2 91.8(2) . . ?
O3 Na1 N2 87.5(2) 1_556 . ?
N2 N1 N4 111.2(6) . . ?
N3 C1 C2 124.2(7) . . ?
N4 C1 C2 127.1(7) . . ?
N4 C1 N3 108.6(7) . . ?
Na1 O2 H2A 110.1 . . ?
Na1 O2 H2B 110.3 . . ?
H2A O2 H2B 103.7 . . ?
N5 C2 C1 124.8(7) . . ?
N5 C2 N8 110.2(7) . . ?
N8 C2 C1 125.0(7) . . ?
O4 Na2 O5 96.8(2) . . ?
O4 Na2 O5 91.8(2) 1_554 . ?
O4 Na2 O6 174.2(2) . . ?
O4 Na2 N15 85.9(2) 1_554 . ?
O4 Na2 N15 94.0(2) . . ?
O5 Na2 N15 169.1(3) . . ?
O6 Na2 O5 88.9(2) . . ?
O6 Na2 O5 93.8(2) 1_556 . ?
O6 Na2 N15 88.4(2) 1_556 . ?
O6 Na2 N15 80.3(2) . . ?
N1 N2 Na1 106.7(5) . . ?
N1 N2 N3 106.5(6) . . ?
N3 N2 Na1 144.6(5) . . ?
Na1 O3 H3A 112.5 1_554 . ?
Na1 O3 H3A 112.5 . . ?
Na1 O3 H3B 112.5 1_554 . ?
Na1 O3 H3B 112.5 . . ?
H3A O3 H3B 110.1 . . ?
N9 C3 C4 123.6(7) . . ?
N12 C3 C4 125.4(7) . . ?
N12 C3 N9 110.9(7) . . ?
N2 N3 C1 108.0(6) . . ?
C1 N4 N1 105.7(6) . . ?
N13 C4 C3 125.2(7) . . ?
N13 C4 N16 108.6(7) . . ?
N16 C4 C3 126.2(7) . . ?
Na2 O4 H4A 112.6 . . ?
Na2 O4 H4A 112.6 1_556 . ?
Na2 O4 H4B 112.6 1_556 . ?
Na2 O4 H4B 112.6 . . ?
H4A O4 H4B 110.1 . . ?
Na2 O5 H5A 114.8 . . ?
Na2 O5 H5B 114.9 . . ?
H5A O5 H5B 99.0 . . ?
C2 N5 H5 127.1 . . ?
N6 N5 C2 105.9(6) . . ?
N6 N5 H5 127.1 . . ?
Na2 O6 H6A 112.9 1_554 . ?
Na2 O6 H6A 112.9 . . ?
Na2 O6 H6B 112.9 . . ?
Na2 O6 H6B 112.9 1_554 . ?
H6A O6 H6B 110.4 . . ?
N7 N6 N5 108.3(6) . . ?
N6 N7 N8 111.0(7) . . ?
N7 N8 C2 104.5(7) . . ?
C3 N9 H9 127.7 . . ?
N10 N9 C3 104.7(6) . . ?
N10 N9 H9 127.7 . . ?
N11 N10 N9 109.3(6) . . ?
N10 N11 N12 109.9(6) . . ?
C3 N12 N11 105.1(6) . . ?
C4 N13 N14 105.4(6) . . ?
N15 N14 N13 110.9(6) . . ?
N14 N15 Na2 106.7(5) . . ?
N14 N15 N16 106.2(6) . . ?
N16 N15 Na2 145.2(5) . . ?
C4 N16 N15 108.8(6) . . ?
Na3 Na3 H7A 128(3) 1_556 . ?
O7 Na3 O8 95.0(2) . . ?
O7 Na3 N24 88.3(2) 1_556 . ?
O7 Na3 N24 81.5(2) . . ?
O7 Na3 H7A 87(3) 1_556 . ?
O7 Na3 H7A 16(2) . . ?
O8 Na3 N24 174.3(2) . . ?
O8 Na3 H7A 79(2) . . ?
O9 Na3 O7 86.7(2) 1_554 . ?
O9 Na3 O7 174.7(3) . . ?
O9 Na3 O8 97.5(2) 1_554 . ?
O9 Na3 O8 89.7(2) . . ?
O9 Na3 O9 94.9(2) 1_554 . ?
O9 Na3 N24 86.8(2) 1_554 . ?
O9 Na3 N24 93.5(2) . . ?
O9 Na3 H7A 94(3) 1_554 . ?
O9 Na3 H7A 167(2) . . ?
N24 Na3 H7A 97(2) . . ?
N17 C5 C6 124.1(7) . . ?
N20 C5 C6 124.0(7) . . ?
N20 C5 N17 111.9(7) . . ?
N21 C6 C5 124.2(7) . . ?
N22 C6 C5 126.2(7) . . ?
N22 C6 N21 109.5(6) . . ?
Na3 O7 H7B 116(5) . . ?
Na3 O7 H7B 121(9) 1_554 . ?
Na3 O7 H7A 100(10) . . ?
Na3 O7 H7A 109(10) 1_554 . ?
H7B O7 H7A 114(10) . . ?
Na3 O8 H8A 109.9 . . ?
Na3 O8 H8B 109.9 . . ?
H8A O8 H8B 103.7 . . ?
Na3 O9 Na3 94.9(2) 1_556 . ?
Na3 O9 H9A 112.7 1_556 . ?
Na3 O9 H9A 112.7 . . ?
Na3 O9 H9B 112.7 1_556 . ?
Na3 O9 H9B 112.7 . . ?
H9A O9 H9B 110.2 . . ?
C5 N17 N18 103.7(6) . . ?
N19 N18 N17 110.0(6) . . ?
N18 N19 N20 109.1(6) . . ?
C5 N20 N19 105.3(6) . . ?
C5 N20 H20 127.3 . . ?
N19 N20 H20 127.3 . . ?
C6 N21 N24 107.2(6) . . ?
C6 N22 N23 105.1(6) . . ?
N24 N23 N22 111.6(6) . . ?
N21 N24 Na3 145.3(5) . . ?
N23 N24 Na3 106.2(4) . . ?
N23 N24 N21 106.6(6) . . ?

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
Na1 N2 N3 C1 158.0(7) . . . . ?
N1 N2 N3 C1 -1.0(8) . . . . ?
C1 C2 N5 N6 179.2(7) . . . . ?
C1 C2 N8 N7 -179.2(7) . . . . ?
C2 C1 N3 N2 -176.3(7) . . . . ?
C2 C1 N4 N1 177.1(7) . . . . ?
C2 N5 N6 N7 -0.1(9) . . . . ?
Na2 N15 N16 C4 159.6(7) . . . . ?
N2 N1 N4 C1 -1.5(8) . . . . ?
C3 C4 N13 N14 179.2(7) . . . . ?
C3 C4 N16 N15 -179.0(7) . . . . ?
C3 N9 N10 N11 -0.8(8) . . . . ?
N3 C1 C2 N5 -12.0(12) . . . . ?
N3 C1 C2 N8 166.9(7) . . . . ?
N3 C1 N4 N1 0.8(8) . . . . ?
N4 N1 N2 Na1 -165.9(5) . . . . ?
N4 N1 N2 N3 1.6(8) . . . . ?
N4 C1 C2 N5 172.2(8) . . . . ?
N4 C1 C2 N8 -8.9(12) . . . . ?
N4 C1 N3 N2 0.1(8) . . . . ?
C4 C3 N9 N10 179.5(7) . . . . ?
C4 C3 N12 N11 -178.8(7) . . . . ?
C4 N13 N14 N15 0.3(8) . . . . ?
N5 C2 N8 N7 -0.1(8) . . . . ?
N5 N6 N7 N8 0.1(9) . . . . ?
N6 N7 N8 C2 0.0(9) . . . . ?
N8 C2 N5 N6 0.2(9) . . . . ?
N9 C3 C4 N13 171.5(8) . . . . ?
N9 C3 C4 N16 -8.5(12) . . . . ?
N9 C3 N12 N11 0.5(9) . . . . ?
N9 N10 N11 N12 1.2(9) . . . . ?
N10 N11 N12 C3 -1.0(9) . . . . ?
N12 C3 C4 N13 -9.2(12) . . . . ?
N12 C3 C4 N16 170.7(7) . . . . ?
N12 C3 N9 N10 0.1(9) . . . . ?
N13 C4 N16 N15 1.0(8) . . . . ?
N13 N14 N15 Na2 -168.2(5) . . . . ?
N13 N14 N15 N16 0.3(8) . . . . ?
N14 N15 N16 C4 -0.8(8) . . . . ?
N16 C4 N13 N14 -0.8(8) . . . . ?
C5 C6 N21 N24 179.3(7) . . . . ?
C5 C6 N22 N23 -179.3(7) . . . . ?
C5 N17 N18 N19 0.1(8) . . . . ?
C6 C5 N17 N18 179.6(7) . . . . ?
C6 C5 N20 N19 180.0(7) . . . . ?
C6 N21 N24 Na3 -160.8(7) . . . . ?
C6 N21 N24 N23 -0.9(8) . . . . ?
C6 N22 N23 N24 1.0(8) . . . . ?
N17 C5 C6 N21 -165.9(8) . . . . ?
N17 C5 C6 N22 11.4(12) . . . . ?
N17 C5 N20 N19 -1.0(9) . . . . ?
N17 N18 N19 N20 -0.7(9) . . . . ?
N18 N19 N20 C5 1.0(9) . . . . ?
N20 C5 C6 N21 12.9(12) . . . . ?
N20 C5 C6 N22 -169.7(8) . . . . ?
N20 C5 N17 N18 0.6(9) . . . . ?
N21 C6 N22 N23 -1.6(8) . . . . ?
N22 C6 N21 N24 1.6(8) . . . . ?
N22 N23 N24 Na3 168.1(5) . . . . ?
N22 N23 N24 N21 -0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
