# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_432_autored
_database_code_depnum_ccdc_archive 'CCDC 2393545'
loop_
_audit_author_name
_audit_author_address
'Jialin Zeng'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-16
_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        K[H2N(CH2COO)2]
_chemical_formula_moiety         'C4 H6 K N O4'
_chemical_formula_sum            'C4 H6 K N O4'
_chemical_formula_weight         171.20
_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 0.0033 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'
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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.6639(3)
_cell_length_b                   7.1900(5)
_cell_length_c                   8.6120(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.664(6)
_cell_angle_gamma                90
_cell_volume                     346.71(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    287.15
_cell_measurement_theta_max      29.6530
_cell_measurement_theta_min      2.3710
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4694
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      287.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                1511
_reflns_number_total             1703
_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       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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         0.696
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 561 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.062
_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)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b)
;
_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
K1 K -0.03076(12) 0.50336(17) -0.13693(8) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.9661(7) 0.2616(5) 0.6206(4) 0.0352(9) Uani 1 1 d . . . . .
O2 O 1.0563(8) 0.2544(5) 0.3757(5) 0.0377(10) Uani 1 1 d . . . . .
O3 O 0.2964(5) 0.7582(4) -0.0117(4) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.6933(6) 0.7264(5) 0.0231(4) 0.0315(8) Uani 1 1 d . . . . .
N1 N 0.7015(5) 0.4969(6) 0.2713(3) 0.0216(5) Uani 1 1 d . . . . .
H1A H 0.817930 0.581138 0.285767 0.026 Uiso 1 1 calc R U . . .
H1B H 0.736468 0.415776 0.200142 0.026 Uiso 1 1 calc R U . . .
C1 C 0.9268(7) 0.2963(6) 0.4758(5) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.6931(7) 0.3984(6) 0.4206(4) 0.0277(8) Uani 1 1 d . . . . .
H2A H 0.562518 0.309769 0.406708 0.033 Uiso 1 1 calc R U . . .
H2B H 0.663230 0.487219 0.500224 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4751(6) 0.5908(7) 0.2100(4) 0.0258(8) Uani 1 1 d . . . . .
H3A H 0.431656 0.674457 0.289409 0.031 Uiso 1 1 calc R U . . .
H3B H 0.349530 0.498546 0.187610 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4946(6) 0.7007(5) 0.0608(4) 0.0213(7) 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
K1 K1 4.2849(8) 2 ?
K1 K1 4.2849(8) 2_545 ?
K1 O1 2.715(4) 1_454 ?
K1 O2 2.723(4) 2_655 ?
K1 O3 2.755(3) 2_545 ?
K1 O3 2.712(3) . ?
K1 O4 2.750(4) 1_455 ?
K1 O4 2.831(4) 2_645 ?
K1 C4 3.498(4) . ?
O1 C1 1.258(5) . ?
O2 C1 1.251(6) . ?
O3 C4 1.268(5) . ?
O4 C4 1.232(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.475(5) . ?
N1 C3 1.475(5) . ?
C1 C2 1.525(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(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
K1 K1 K1 114.07(3) 2 2_545 ?
O1 K1 K1 82.93(8) 1_454 2_545 ?
O1 K1 K1 162.00(9) 1_454 2 ?
O1 K1 O2 81.38(8) 1_454 2_655 ?
O1 K1 O3 90.40(11) 1_454 2_545 ?
O1 K1 O4 145.13(10) 1_454 1_455 ?
O1 K1 O4 75.05(10) 1_454 2_645 ?
O1 K1 C4 122.72(11) 1_454 . ?
O2 K1 K1 81.38(8) 2_655 2 ?
O2 K1 K1 164.21(9) 2_655 2_545 ?
O2 K1 O3 143.53(10) 2_655 2_545 ?
O2 K1 O4 133.16(12) 2_655 2_645 ?
O2 K1 O4 91.28(12) 2_655 1_455 ?
O2 K1 C4 92.48(10) 2_655 . ?
O3 K1 K1 110.73(7) . 2_545 ?
O3 K1 K1 38.03(7) 2_545 2_545 ?
O3 K1 K1 38.75(7) . 2 ?
O3 K1 K1 106.61(7) 2_545 2 ?
O3 K1 O1 131.57(12) . 1_454 ?
O3 K1 O2 78.92(10) . 2_655 ?
O3 K1 O3 129.49(5) . 2_545 ?
O3 K1 O4 79.20(10) . 1_455 ?
O3 K1 O4 77.08(9) 2_545 2_645 ?
O3 K1 O4 87.27(7) . 2_645 ?
O3 K1 C4 18.59(9) . . ?
O3 K1 C4 121.16(9) 2_545 . ?
O4 K1 K1 113.88(7) 2_645 2 ?
O4 K1 K1 102.63(7) 1_455 2_545 ?
O4 K1 K1 39.15(7) 2_645 2_545 ?
O4 K1 K1 40.55(8) 1_455 2 ?
O4 K1 O3 75.46(8) 1_455 2_545 ?
O4 K1 O4 129.91(5) 1_455 2_645 ?
O4 K1 C4 68.68(9) 2_645 . ?
O4 K1 C4 91.46(10) 1_455 . ?
C4 K1 K1 53.07(6) . 2 ?
C4 K1 K1 94.57(7) . 2_545 ?
C1 O1 K1 127.9(3) . 1_656 ?
C1 O2 K1 135.3(3) . 2_645 ?
K1 O3 K1 103.22(11) . 2 ?
C4 O3 K1 118.5(2) . . ?
C4 O3 K1 119.0(3) . 2 ?
K1 O4 K1 100.30(11) 1_655 2_655 ?
C4 O4 K1 127.6(3) . 2_655 ?
C4 O4 K1 131.0(3) . 1_655 ?
H1A N1 H1B 107.8 . . ?
C2 N1 H1A 109.0 . . ?
C2 N1 H1B 109.0 . . ?
C3 N1 H1A 109.0 . . ?
C3 N1 H1B 109.0 . . ?
C3 N1 C2 113.0(3) . . ?
O1 C1 C2 114.9(4) . . ?
O2 C1 O1 126.9(4) . . ?
O2 C1 C2 118.2(4) . . ?
N1 C2 C1 111.2(3) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.6(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O3 C4 K1 42.96(19) . . ?
O3 C4 C3 114.3(3) . . ?
O4 C4 K1 132.6(3) . . ?
O4 C4 O3 126.7(4) . . ?
O4 C4 C3 119.0(3) . . ?
C3 C4 K1 92.0(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
K1 O1 C1 O2 126.9(4) 1_656 . . . ?
K1 O1 C1 C2 -53.9(5) 1_656 . . . ?
K1 O2 C1 O1 107.7(6) 2_645 . . . ?
K1 O2 C1 C2 -71.5(6) 2_645 . . . ?
K1 O3 C4 K1 126.7(3) 2 . . . ?
K1 O3 C4 O4 -117.3(4) 2 . . . ?
K1 O3 C4 O4 116.0(4) . . . . ?
K1 O3 C4 C3 -64.6(4) . . . . ?
K1 O3 C4 C3 62.1(4) 2 . . . ?
K1 O4 C4 K1 -41.2(5) 1_655 . . . ?
K1 O4 C4 K1 153.31(18) 2_655 . . . ?
K1 O4 C4 O3 97.0(5) 2_655 . . . ?
K1 O4 C4 O3 -97.5(5) 1_655 . . . ?
K1 O4 C4 C3 -82.3(4) 2_655 . . . ?
K1 O4 C4 C3 83.1(4) 1_655 . . . ?
O1 C1 C2 N1 157.8(4) . . . . ?
O2 C1 C2 N1 -23.0(6) . . . . ?
N1 C3 C4 K1 130.7(3) . . . . ?
N1 C3 C4 O3 168.7(4) . . . . ?
N1 C3 C4 O4 -11.8(5) . . . . ?
C2 N1 C3 C4 176.6(4) . . . . ?
C3 N1 C2 C1 177.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_zjl-na-n_autored
_database_code_depnum_ccdc_archive 'CCDC 2393546'
loop_
_audit_author_name
_audit_author_address
'Jialin Zeng'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_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        '[Na3(H2O)2][H2N(CH2COO)2]3.H2O'
_chemical_formula_moiety         'C12 H22 N3 Na3 O14, H2 O'
_chemical_formula_sum            'C12 H24 N3 Na3 O15'
_chemical_formula_weight         519.31
_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      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                   13.9720(5)
_cell_length_b                   9.9663(3)
_cell_length_c                   16.7140(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.171(4)
_cell_angle_gamma                90
_cell_volume                     2184.66(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7620
_cell_measurement_theta_min      3.5470
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.058
_diffrn_reflns_theta_min         3.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  22.00   2.00    0.20    --  -47.60  38.00 -30.00   32
  2  ω    -22.00  22.00   2.00    0.20    --  -47.60  19.00  90.00   22
  3  ω    -19.00   7.00   2.00    0.20    --  -47.60  19.00 120.00   13
  4  ω    102.00 164.00   2.00    0.81    --  113.25  45.00  30.00   31
  5  ω    108.00 166.00   2.00    0.81    --  113.25  45.00 -30.00   29
  6  ω    104.00 176.00   2.00    0.81    --  113.25  30.00 -90.00   36
  7  ω    -20.00  26.00   2.00    0.20    --   47.60 -19.00-150.00   23
  8  ω     44.00  70.00   2.00    0.81    --  113.25 -61.00-180.00   13
  9  ω     46.00  88.00   2.00    0.81    --  113.25 -77.00  30.00   21
 10  ω     45.00 105.00   2.00    0.81    --  113.25 -77.00 150.00   30
 11  ω    -24.00  64.00   2.00    0.20    --   47.60 -57.00 120.00   44
 12  ω     46.00  90.00   2.00    0.81    --  113.25 -95.00 -60.00   22
 13  ω     45.00  81.00   2.00    0.81    --  113.25-125.00-180.00   18
 14  ω     75.00 103.00   2.00    0.81    --  113.25-125.00-150.00   14
 15  ω     63.00  99.00   2.00    0.81    --  113.25 -95.00 -90.00   18
 16  ω     44.00 100.00   2.00    0.81    --  113.25 -95.00   0.00   28
 17  ω     74.00 110.00   2.00    0.81    --  113.25-125.00  90.00   18
 18  ω     55.00 107.00   2.00    0.81    --  113.25-105.00 150.58   26
 19  ω     13.00  89.00   2.00    0.20    --   47.60-125.00  60.00   38
 20  ω     53.00  91.00   2.00    0.20    --   47.60-125.00 -30.00   19
 21  ω     15.00  41.00   2.00    0.20    --   47.60-125.00 -30.00   13
 22  ω   -118.00 -44.00   2.00    0.20    --  -47.60 -57.00-180.00   37
 23  ω   -152.00 -92.00   2.00    0.81    -- -105.00 -45.00-150.00   30
 24  ω   -175.00-149.00   2.00    0.81    -- -105.00 -45.00-180.00   13
 25  ω   -175.00-127.00   2.00    0.81    -- -105.00 -45.00-120.00   24
 26  ω   -133.00 -97.00   2.00    0.81    -- -105.00 -45.00-180.00   18
 27  ω   -123.00 -91.00   2.00    0.81    -- -105.00 -45.00-120.00   16
 28  ω   -125.00 -99.00   2.00    0.81    -- -105.00 -45.00 -60.00   13
 29  ω   -167.00 -99.00   2.00    0.81    -- -105.00 -45.00  90.00   34
 30  ω   -164.00-108.00   2.00    0.81    -- -105.00 -30.00 150.00   28
 31  ω    -61.00 -35.00   2.00    0.81    -- -105.00  61.00  90.00   13
 32  ω    -71.00 -45.00   2.00    0.81    -- -105.00  61.00 120.00   13
 33  ω    -69.00 -33.00   2.00    0.81    -- -105.00  61.00  30.00   18
 34  ω    -70.00 -44.00   2.00    0.81    -- -105.00  61.00   0.00   13
 35  ω   -123.00 -37.00   2.00    0.81    -- -105.00 141.00  52.33   43
 36  ω   -111.00 -81.00   2.00    0.81    -- -105.00 125.00 -30.00   15
 37  ω    -64.00 -36.00   2.00    0.81    -- -105.00 125.00 -30.00   14
 38  ω   -112.00 -36.00   2.00    0.81    -- -105.00 125.00-120.00   38
 39  ω   -111.00 -61.00   2.00    0.81    -- -105.00 125.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078677000
_diffrn_orient_matrix_UB_12      -0.0678790000
_diffrn_orient_matrix_UB_13      0.0803766000
_diffrn_orient_matrix_UB_21      -0.0567025000
_diffrn_orient_matrix_UB_22      -0.1191920000
_diffrn_orient_matrix_UB_23      -0.0545204000
_diffrn_orient_matrix_UB_31      0.1025640000
_diffrn_orient_matrix_UB_32      -0.0710931000
_diffrn_orient_matrix_UB_33      0.0147857000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3414
_reflns_number_total             4606
_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       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.070
_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)+(0.1048P)²+1.0786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O13(H13a,H13b)
2.b Rotating group:
 O14(H14a,H14b), O15(H15a,H15b)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b), N3(H3a,H3b), C2(H2c,H2d), C3(H3c,H3d), C6(H6a,H6b),
 C7(H7a,H7b), C10(H10a,H10b), C11(H11a,H11b)
;
_atom_sites_solution_hydrogens   mixed
_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
Na1 Na 0.49681(6) 0.74943(8) 0.58032(5) 0.0254(2) Uani 1 1 d . . . . .
Na2 Na 0.48525(9) 1.04379(11) 0.70196(8) 0.0427(3) Uani 1 1 d . . . . .
Na3 Na 1.00492(6) 0.74273(8) 0.41882(5) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.91490(14) 0.16323(18) 0.78125(11) 0.0358(4) Uani 1 1 d . . . . .
O2 O 0.87313(12) 0.17037(18) 0.64005(10) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.61812(12) 0.43748(16) 0.45835(10) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.58576(14) 0.63908(16) 0.50151(11) 0.0348(4) Uani 1 1 d . . . . .
O5 O 0.62685(12) 0.14734(16) 0.36228(10) 0.0296(4) Uani 1 1 d . . . . .
O6 O 0.57863(14) 0.14425(17) 0.22088(11) 0.0336(4) Uani 1 1 d . . . . .
O7 O 0.87111(13) 0.43591(17) 0.53679(11) 0.0312(4) Uani 1 1 d . . . . .
O8 O 0.91171(15) 0.63121(17) 0.49173(12) 0.0372(4) Uani 1 1 d . . . . .
O9 O 0.92687(14) 0.95788(17) 0.39186(12) 0.0349(4) Uani 1 1 d . . . . .
O10 O 0.88455(13) 1.14442(16) 0.44626(11) 0.0312(4) Uani 1 1 d . . . . .
O11 O 0.61141(13) 1.14382(16) 0.55095(11) 0.0305(4) Uani 1 1 d . . . . .
O12 O 0.57646(14) 0.96552(17) 0.61710(12) 0.0341(4) Uani 1 1 d . . . . .
O14 O 0.4063(2) 1.2486(2) 0.65084(15) 0.0628(7) Uani 1 1 d . . . . .
H14A H 0.424255 1.276395 0.609066 0.094 Uiso 1 1 d R U . . .
H14B H 0.428487 1.310560 0.689025 0.094 Uiso 1 1 d R U . . .
O15 O 0.5833(3) 1.1516(3) 0.82617(17) 0.0838(9) Uani 1 1 d . . . . .
H15A H 0.570570 1.235342 0.821690 0.126 Uiso 1 1 d R U . . .
H15B H 0.645933 1.145978 0.831226 0.126 Uiso 1 1 d R U . . .
N1 N 0.73467(14) 0.36076(18) 0.61545(11) 0.0244(4) Uani 1 1 d . . . . .
H1A H 0.694885 0.294535 0.586609 0.029 Uiso 1 1 calc R U . . .
H1B H 0.781556 0.376009 0.591561 0.029 Uiso 1 1 calc R U . . .
N2 N 0.75418(14) 0.35527(18) 0.38190(11) 0.0248(4) Uani 1 1 d . . . . .
H2A H 0.709406 0.370040 0.408028 0.030 Uiso 1 1 calc R U . . .
H2B H 0.795550 0.289786 0.409845 0.030 Uiso 1 1 calc R U . . .
N3 N 0.75537(13) 1.01688(19) 0.50701(11) 0.0253(4) Uani 1 1 d . . . . .
H3A H 0.712155 1.064682 0.465005 0.030 Uiso 1 1 calc R U . . .
H3B H 0.795283 1.074199 0.544716 0.030 Uiso 1 1 calc R U . . .
C1 C 0.86541(17) 0.2069(2) 0.70942(13) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.7866(2) 0.3162(3) 0.70451(14) 0.0323(5) Uani 1 1 d . . . . .
H2C H 0.736459 0.281932 0.727453 0.039 Uiso 1 1 calc R U . . .
H2D H 0.820303 0.392300 0.738985 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6718(2) 0.4834(2) 0.60700(15) 0.0336(5) Uani 1 1 d . . . . .
H3C H 0.714501 0.556414 0.637896 0.040 Uiso 1 1 calc R U . . .
H3D H 0.619687 0.467370 0.632093 0.040 Uiso 1 1 calc R U . . .
C4 C 0.62123(16) 0.5232(2) 0.51397(14) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.62892(16) 0.1908(2) 0.29164(13) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.6982(2) 0.3096(3) 0.29349(14) 0.0337(5) Uani 1 1 d . . . . .
H6A H 0.746881 0.284132 0.266518 0.040 Uiso 1 1 calc R U . . .
H6B H 0.657544 0.383102 0.261096 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8152(2) 0.4785(3) 0.38717(16) 0.0364(6) Uani 1 1 d . . . . .
H7A H 0.770615 0.551014 0.357613 0.044 Uiso 1 1 calc R U . . .
H7B H 0.864606 0.463347 0.359228 0.044 Uiso 1 1 calc R U . . .
C8 C 0.87084(17) 0.5190(2) 0.48019(15) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.88161(16) 1.0203(2) 0.43258(14) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.8193(2) 0.9340(2) 0.47177(17) 0.0324(5) Uani 1 1 d . . . . .
H10A H 0.775911 0.874277 0.428626 0.039 Uiso 1 1 calc R U . . .
H10B H 0.865022 0.879386 0.516870 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6964(2) 0.9373(2) 0.54898(18) 0.0350(6) Uani 1 1 d . . . . .
H11A H 0.743241 0.894429 0.599389 0.042 Uiso 1 1 calc R U . . .
H11B H 0.659154 0.867403 0.510413 0.042 Uiso 1 1 calc R U . . .
C12 C 0.62145(16) 1.0237(2) 0.57450(14) 0.0236(4) Uani 1 1 d . . . . .
O13 O 1.0105(2) 1.0764(2) 0.28828(18) 0.0602(6) Uani 1 1 d G . . . .
H13A H 1.021993 1.011077 0.260187 0.090 Uiso 1 1 d G U . . .
H13B H 0.992556 1.039747 0.326785 0.090 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 3.6046(14) . ?
Na1 O1 2.3759(19) 2_656 ?
Na1 O3 2.3979(18) 3_666 ?
Na1 O4 2.3703(18) . ?
Na1 O5 2.4712(18) 3_666 ?
Na1 O11 2.4380(18) 3_676 ?
Na1 O12 2.4047(19) . ?
Na2 O5 2.4647(19) 3_666 ?
Na2 O6 2.601(2) 3_666 ?
Na2 O12 2.343(2) . ?
Na2 O14 2.338(2) . ?
Na2 O15 2.319(3) . ?
Na2 C5 2.853(2) 3_666 ?
Na3 O2 2.4037(19) 3_766 ?
Na3 O6 2.4286(19) 2_655 ?
Na3 O7 2.4154(19) 3_766 ?
Na3 O8 2.3475(19) . ?
Na3 O9 2.3773(18) . ?
Na3 O10 2.5166(19) 3_776 ?
O1 C1 1.239(3) . ?
O2 C1 1.255(3) . ?
O3 C4 1.252(3) . ?
O4 C4 1.246(3) . ?
O5 C5 1.267(3) . ?
O6 C5 1.239(3) . ?
O7 C8 1.256(3) . ?
O8 C8 1.240(3) . ?
O9 C9 1.244(3) . ?
O10 C9 1.256(3) . ?
O11 C12 1.253(3) . ?
O12 C12 1.244(3) . ?
O14 H14A 0.8650 . ?
O14 H14B 0.8648 . ?
O15 H15A 0.8516 . ?
O15 H15B 0.8514 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.481(3) . ?
N1 C3 1.483(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.485(3) . ?
N2 C7 1.480(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C10 1.480(3) . ?
N3 C11 1.482(3) . ?
C1 C2 1.531(3) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.522(3) . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.533(3) . ?
C9 C10 1.523(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(3) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8496 . ?

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 Na1 Na2 81.61(5) 2_656 . ?
O1 Na1 O3 93.22(7) 2_656 3_666 ?
O1 Na1 O5 88.29(6) 2_656 3_666 ?
O1 Na1 O11 170.68(7) 2_656 3_676 ?
O1 Na1 O12 92.05(7) 2_656 . ?
O3 Na1 Na2 128.92(5) 3_666 . ?
O3 Na1 O5 86.29(6) 3_666 3_666 ?
O3 Na1 O11 86.94(6) 3_666 3_676 ?
O3 Na1 O12 166.52(7) 3_666 . ?
O4 Na1 Na2 145.60(6) . . ?
O4 Na1 O1 100.24(7) . 2_656 ?
O4 Na1 O3 85.44(6) . 3_666 ?
O4 Na1 O5 168.43(7) . 3_666 ?
O4 Na1 O11 89.07(6) . 3_676 ?
O4 Na1 O12 105.81(7) . . ?
O5 Na1 Na2 43.02(4) 3_666 . ?
O11 Na1 Na2 91.03(5) 3_676 . ?
O11 Na1 O5 82.42(6) 3_676 3_666 ?
O12 Na1 Na2 39.98(5) . . ?
O12 Na1 O5 81.48(6) . 3_666 ?
O12 Na1 O11 85.87(6) . 3_676 ?
O5 Na2 Na1 43.16(4) 3_666 . ?
O5 Na2 O6 51.98(6) 3_666 3_666 ?
O5 Na2 C5 26.29(6) 3_666 3_666 ?
O6 Na2 Na1 77.47(5) 3_666 . ?
O6 Na2 C5 25.73(6) 3_666 3_666 ?
O12 Na2 Na1 41.25(5) . . ?
O12 Na2 O5 82.85(7) . 3_666 ?
O12 Na2 O6 114.30(7) . 3_666 ?
O12 Na2 C5 100.24(7) . 3_666 ?
O14 Na2 Na1 127.73(7) . . ?
O14 Na2 O5 111.52(9) . 3_666 ?
O14 Na2 O6 127.66(9) . 3_666 ?
O14 Na2 O12 110.87(9) . . ?
O14 Na2 C5 121.99(9) . 3_666 ?
O15 Na2 Na1 138.96(10) . . ?
O15 Na2 O5 146.97(10) . 3_666 ?
O15 Na2 O6 95.03(9) . 3_666 ?
O15 Na2 O12 114.79(11) . . ?
O15 Na2 O14 88.93(11) . . ?
O15 Na2 C5 120.75(10) . 3_666 ?
C5 Na2 Na1 59.24(5) 3_666 . ?
O2 Na3 O6 85.73(6) 3_766 2_655 ?
O2 Na3 O7 81.77(6) 3_766 3_766 ?
O2 Na3 O10 84.45(6) 3_766 3_776 ?
O6 Na3 O10 170.10(7) 2_655 3_776 ?
O7 Na3 O6 93.07(6) 3_766 2_655 ?
O7 Na3 O10 84.30(6) 3_766 3_776 ?
O8 Na3 O2 168.98(8) . 3_766 ?
O8 Na3 O6 97.99(7) . 2_655 ?
O8 Na3 O7 87.65(7) . 3_766 ?
O8 Na3 O9 103.01(7) . . ?
O8 Na3 O10 91.45(6) . 3_776 ?
O9 Na3 O2 86.61(6) . 3_766 ?
O9 Na3 O6 98.35(7) . 2_655 ?
O9 Na3 O7 163.06(7) . 3_766 ?
O9 Na3 O10 82.32(6) . 3_776 ?
C1 O1 Na1 138.19(16) . 2_646 ?
C1 O2 Na3 124.94(15) . 3_766 ?
C4 O3 Na1 125.34(14) . 3_666 ?
C4 O4 Na1 126.29(15) . . ?
Na2 O5 Na1 93.82(6) 3_666 3_666 ?
C5 O5 Na1 117.59(14) . 3_666 ?
C5 O5 Na2 94.20(13) . 3_666 ?
Na3 O6 Na2 129.38(8) 2_645 3_666 ?
C5 O6 Na2 88.56(14) . 3_666 ?
C5 O6 Na3 133.87(15) . 2_645 ?
C8 O7 Na3 122.20(15) . 3_766 ?
C8 O8 Na3 130.87(16) . . ?
C9 O9 Na3 129.35(15) . . ?
C9 O10 Na3 125.09(15) . 3_776 ?
C12 O11 Na1 131.85(15) . 3_676 ?
Na2 O12 Na1 98.78(7) . . ?
C12 O12 Na1 123.48(15) . . ?
C12 O12 Na2 132.78(15) . . ?
Na2 O14 H14A 110.0 . . ?
Na2 O14 H14B 110.5 . . ?
H14A O14 H14B 103.7 . . ?
Na2 O15 H15A 109.5 . . ?
Na2 O15 H15B 109.2 . . ?
H15A O15 H15B 104.4 . . ?
H1A N1 H1B 107.6 . . ?
C2 N1 H1A 108.7 . . ?
C2 N1 H1B 108.7 . . ?
C2 N1 C3 114.29(18) . . ?
C3 N1 H1A 108.7 . . ?
C3 N1 H1B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C6 N2 H2A 108.7 . . ?
C6 N2 H2B 108.7 . . ?
C7 N2 H2A 108.7 . . ?
C7 N2 H2B 108.7 . . ?
C7 N2 C6 114.10(18) . . ?
H3A N3 H3B 107.7 . . ?
C10 N3 H3A 108.8 . . ?
C10 N3 H3B 108.8 . . ?
C10 N3 C11 113.60(19) . . ?
C11 N3 H3A 108.8 . . ?
C11 N3 H3B 108.8 . . ?
O1 C1 O2 126.6(2) . . ?
O1 C1 C2 116.9(2) . . ?
O2 C1 C2 116.50(19) . . ?
N1 C2 C1 111.17(18) . . ?
N1 C2 H2C 109.4 . . ?
N1 C2 H2D 109.4 . . ?
C1 C2 H2C 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
N1 C3 H3C 109.4 . . ?
N1 C3 H3D 109.4 . . ?
N1 C3 C4 111.27(18) . . ?
H3C C3 H3D 108.0 . . ?
C4 C3 H3C 109.4 . . ?
C4 C3 H3D 109.4 . . ?
O3 C4 C3 117.78(19) . . ?
O4 C4 O3 126.7(2) . . ?
O4 C4 C3 115.5(2) . . ?
O5 C5 Na2 59.50(12) . 3_666 ?
O5 C5 C6 117.72(19) . . ?
O6 C5 Na2 65.71(13) . 3_666 ?
O6 C5 O5 125.0(2) . . ?
O6 C5 C6 117.24(19) . . ?
C6 C5 Na2 174.90(16) . 3_666 ?
N2 C6 C5 111.80(18) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.04(18) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
O7 C8 C7 117.3(2) . . ?
O8 C8 O7 126.6(2) . . ?
O8 C8 C7 116.1(2) . . ?
O9 C9 O10 127.0(2) . . ?
O9 C9 C10 115.26(19) . . ?
O10 C9 C10 117.73(19) . . ?
N3 C10 C9 111.67(18) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
N3 C11 C12 112.21(18) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
O11 C12 C11 117.66(19) . . ?
O12 C12 O11 127.0(2) . . ?
O12 C12 C11 115.38(19) . . ?
H13A O13 H13B 104.5 . . ?

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 O1 C1 O2 135.1(2) 2_646 . . . ?
Na1 O1 C1 C2 -45.0(3) 2_646 . . . ?
Na1 O3 C4 O4 -102.2(2) 3_666 . . . ?
Na1 O3 C4 C3 76.8(2) 3_666 . . . ?
Na1 O4 C4 O3 138.59(19) . . . . ?
Na1 O4 C4 C3 -40.4(3) . . . . ?
Na1 O5 C5 Na2 -96.53(11) 3_666 . . 3_666 ?
Na1 O5 C5 O6 -91.4(2) 3_666 . . . ?
Na1 O5 C5 C6 88.4(2) 3_666 . . . ?
Na1 O11 C12 O12 -93.7(3) 3_676 . . . ?
Na1 O11 C12 C11 86.3(3) 3_676 . . . ?
Na1 O12 C12 O11 132.7(2) . . . . ?
Na1 O12 C12 C11 -47.3(3) . . . . ?
Na2 O5 C5 O6 5.1(2) 3_666 . . . ?
Na2 O5 C5 C6 -175.10(18) 3_666 . . . ?
Na2 O6 C5 O5 -4.8(2) 3_666 . . . ?
Na2 O6 C5 C6 175.38(19) 3_666 . . . ?
Na2 O12 C12 O11 -16.8(4) . . . . ?
Na2 O12 C12 C11 163.26(17) . . . . ?
Na3 O2 C1 O1 -85.1(3) 3_766 . . . ?
Na3 O2 C1 C2 95.0(2) 3_766 . . . ?
Na3 O6 C5 Na2 148.9(2) 2_645 . . 3_666 ?
Na3 O6 C5 O5 144.10(19) 2_645 . . . ?
Na3 O6 C5 C6 -35.7(3) 2_645 . . . ?
Na3 O7 C8 O8 -94.8(3) 3_766 . . . ?
Na3 O7 C8 C7 84.8(2) 3_766 . . . ?
Na3 O8 C8 O7 138.5(2) . . . . ?
Na3 O8 C8 C7 -41.1(3) . . . . ?
Na3 O9 C9 O10 142.2(2) . . . . ?
Na3 O9 C9 C10 -35.6(3) . . . . ?
Na3 O10 C9 O9 -98.6(3) 3_776 . . . ?
Na3 O10 C9 C10 79.2(2) 3_776 . . . ?
O1 C1 C2 N1 178.9(2) . . . . ?
O2 C1 C2 N1 -1.2(3) . . . . ?
O5 C5 C6 N2 0.3(3) . . . . ?
O6 C5 C6 N2 -179.9(2) . . . . ?
O9 C9 C10 N3 -171.0(2) . . . . ?
O10 C9 C10 N3 11.0(3) . . . . ?
N1 C3 C4 O3 16.0(3) . . . . ?
N1 C3 C4 O4 -164.9(2) . . . . ?
N2 C7 C8 O7 10.7(3) . . . . ?
N2 C7 C8 O8 -169.6(2) . . . . ?
N3 C11 C12 O11 6.5(3) . . . . ?
N3 C11 C12 O12 -173.5(2) . . . . ?
C2 N1 C3 C4 179.8(2) . . . . ?
C3 N1 C2 C1 -169.1(2) . . . . ?
C6 N2 C7 C8 -179.8(2) . . . . ?
C7 N2 C6 C5 -174.5(2) . . . . ?
C10 N3 C11 C12 -172.8(2) . . . . ?
C11 N3 C10 C9 -177.7(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_chemical_properties_physical    Hygroscopic
