# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SMOF_537_10_2ndxtal_b
_database_code_depnum_ccdc_archive 'CCDC 2490016'
loop_
_audit_author_name
_audit_author_address
'Vaidhyanathan Ramanathan'
;Svante Inc Canada
Canada
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        Zinc-diaminotriazolato-carbonate
_chemical_name_common            'Zinc diaminotriazolato carbonate'
_chemical_melting_point          ?
_chemical_formula_moiety         Zn2(DAtz)2(CO3)
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   17.5131(16)
_cell_length_b                   8.7986(7)
_cell_length_c                   9.6977(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.755(6)
_cell_angle_gamma                90
_cell_volume                     1438.2(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.629
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2427
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.248
_diffrn_reflns_theta_max         68.219
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1321
_reflns_number_gt                1211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+37.6515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1321
_refine_ls_number_parameters     107
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn01 Zn 0.33661(5) 0.78888(10) 0.66087(9) 0.0118(3) Uani 1 1 d . . . . .
O1 O 0.4618(6) 0.4011(9) 0.5740(9) 0.070(3) Uani 1 1 d . . . . .
O002 O 0.500000 0.8926(8) 0.750000 0.0174(15) Uani 1 2 d S T P . .
O003 O 0.4342(3) 0.6727(5) 0.7196(5) 0.0169(10) Uani 1 1 d . . . . .
N1 N 0.2414(4) 0.8852(7) 0.3699(6) 0.0159(13) Uani 1 1 d . . . . .
N004 N 0.3131(3) 0.9056(7) 0.4787(6) 0.0147(12) Uani 1 1 d . . . . .
C007 C 0.500000 0.7492(10) 0.750000 0.0128(19) Uani 1 2 d S T P . .
C009 C 0.2414(4) 0.9884(9) 0.2707(8) 0.0181(15) Uani 1 1 d D . . . .
N2 N 0.3086(4) 1.0735(8) 0.3040(6) 0.0212(14) Uani 1 1 d . . . . .
N3 N 0.1814(4) 1.0087(9) 0.1510(8) 0.0338(18) Uani 1 1 d D . . . .
H3A H 0.169(4) 1.102(4) 0.115(8) 0.051 Uiso 1 1 d D U . . .
H3B H 0.139(3) 0.947(7) 0.128(8) 0.051 Uiso 1 1 d D U . . .
N4 N 0.4196(4) 1.0793(10) 0.5099(8) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.443173 1.044181 0.595847 0.056 Uiso 1 1 calc R U . . .
H4B H 0.441222 1.154201 0.473535 0.056 Uiso 1 1 calc R U . . .
C00B C 0.3499(5) 1.0180(9) 0.4333(8) 0.0214(16) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn01 0.0127(5) 0.0113(5) 0.0111(4) -0.0002(4) 0.0028(3) 0.0006(4)
O1 0.083(6) 0.045(5) 0.062(5) -0.022(4) -0.012(4) 0.021(4)
O002 0.021(4) 0.009(3) 0.022(4) 0.000 0.006(3) 0.000
O003 0.017(3) 0.013(2) 0.020(2) -0.002(2) 0.0029(19) -0.0014(19)
N1 0.020(3) 0.014(3) 0.012(3) 0.007(2) 0.000(2) -0.002(2)
N004 0.008(3) 0.017(3) 0.017(3) 0.001(2) 0.000(2) -0.002(2)
C007 0.020(5) 0.008(4) 0.010(4) 0.000 0.004(4) 0.000
C009 0.017(4) 0.022(4) 0.016(3) 0.003(3) 0.005(3) -0.001(3)
N2 0.018(3) 0.030(4) 0.013(3) 0.006(3) 0.000(2) -0.007(3)
N3 0.028(4) 0.041(4) 0.026(4) 0.022(3) -0.005(3) -0.014(3)
N4 0.036(4) 0.057(5) 0.032(4) 0.037(4) -0.017(3) -0.034(4)
C00B 0.023(4) 0.024(4) 0.015(4) 0.006(3) 0.003(3) -0.008(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 1.940(5) . ?
Zn01 N004 1.987(6) . ?
Zn01 N2 2.001(6) 6_576 ?
Zn01 N1 2.020(6) 7_566 ?
O002 C007 1.262(12) . ?
O003 C007 1.298(7) . ?
N1 C009 1.323(9) . ?
N1 N004 1.415(8) . ?
N004 C00B 1.320(9) . ?
C009 N3 1.350(10) . ?
C009 N2 1.357(10) . ?
N2 C00B 1.357(9) . ?
N4 C00B 1.356(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
O003 Zn01 N004 119.2(2) . . ?
O003 Zn01 N2 118.5(2) . 6_576 ?
N004 Zn01 N2 105.8(3) . 6_576 ?
O003 Zn01 N1 98.7(2) . 7_566 ?
N004 Zn01 N1 107.0(2) . 7_566 ?
N2 Zn01 N1 106.1(3) 6_576 7_566 ?
C007 O003 Zn01 116.8(5) . . ?
C009 N1 N004 106.3(6) . . ?
C009 N1 Zn01 123.1(5) . 7_566 ?
N004 N1 Zn01 129.3(4) . 7_566 ?
C00B N004 N1 105.2(5) . . ?
C00B N004 Zn01 133.0(5) . . ?
N1 N004 Zn01 121.7(4) . . ?
O002 C007 O003 121.2(4) . 2_656 ?
O002 C007 O003 121.2(4) . . ?
O003 C007 O003 117.5(8) 2_656 . ?
N1 C009 N3 124.2(7) . . ?
N1 C009 N2 112.1(6) . . ?
N3 C009 N2 123.6(7) . . ?
C009 N2 C00B 103.4(6) . . ?
C009 N2 Zn01 121.9(5) . 6_575 ?
C00B N2 Zn01 133.5(5) . 6_575 ?
N004 C00B N4 124.3(7) . . ?
N004 C00B N2 113.0(6) . . ?
N4 C00B N2 122.5(7) . . ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.156

_shelx_res_file                  
;
TITL SMOF_537_10_2ndxtal_b.res in C2/c
    SMOF_537_10_2ndxtal_b.res
    created by SHELXL-2019/1 at 14:16:12 on 31-Jul-2024
REM Old TITL SMOF_537_10_2ndxtal in C2/c
REM SHELXT solution in C2/c: R1 0.108, Rweak 0.051, Alpha 0.063
REM <I/s>   1.038 for   92 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C13 N4 O3 Zn2
CELL  1.54178  17.5131   8.7986   9.6977   90.000  105.755   90.000
ZERR   16.000   0.0016   0.0007   0.0007    0.000    0.006    0.000
LATT  7
SYMM -X, Y, 1/2-Z
SFAC C H N O ZN
UNIT 16 16 16 16 16
ACTA
LIST 4
DFIX 0.89 N3 H3a
DFIX 0.89 N3 H3b
DANG 1.5 H3a H3b! 1,3 dist H..H
DANG 2 C009 H3a C009 H3b!
TEMP -171.150
SIZE 0.01 0.01 0.01
L.S. 10
BOND
REM LIST 6
FMAP 2
PLAN 20
WGHT    0.000000   37.651497
FVAR       0.34793
ZN01  5    0.336612    0.788879    0.660866    11.00000    0.01274    0.01132 =
         0.01108   -0.00015    0.00283    0.00063
O1    4    0.461767    0.401117    0.573992    11.00000    0.08341    0.04526 =
         0.06248   -0.02209   -0.01242    0.02086
O002  4    0.500000    0.892636    0.750000    10.50000    0.02149    0.00913 =
         0.02186    0.00000    0.00618    0.00000
O003  4    0.434186    0.672656    0.719640    11.00000    0.01650    0.01332 =
         0.01961   -0.00194    0.00287   -0.00137
N1    3    0.241446    0.885157    0.369869    11.00000    0.02003    0.01356 =
         0.01171    0.00680    0.00003   -0.00173
N004  3    0.313074    0.905630    0.478713    11.00000    0.00792    0.01669 =
         0.01749    0.00123    0.00011   -0.00163
C007  1    0.500000    0.749153    0.750000    10.50000    0.02034    0.00768 =
         0.01026    0.00000    0.00407    0.00000
C009  1    0.241424    0.988401    0.270742    11.00000    0.01663    0.02198 =
         0.01605    0.00335    0.00489   -0.00097
N2    3    0.308589    1.073455    0.304012    11.00000    0.01837    0.03018 =
         0.01262    0.00613   -0.00013   -0.00746
N3    3    0.181390    1.008707    0.150979    11.00000    0.02760    0.04053 =
         0.02625    0.02207   -0.00459   -0.01356
REM R-NH2 (non planar) FIX
H3A   2    0.168518    1.102391    0.115247    11.00000   -1.50000
H3B   2    0.139320    0.947079    0.127853    11.00000   -1.50000
N4    3    0.419594    1.079291    0.509854    11.00000    0.03602    0.05651 =
         0.03222    0.03718   -0.01670   -0.03415
AFIX  93
H4A   2    0.443173    1.044181    0.595847    11.00000   -1.20000
H4B   2    0.441222    1.154201    0.473535    11.00000   -1.20000
AFIX   0
C00B  1    0.349930    1.017957    0.433305    11.00000    0.02323    0.02391 =
         0.01536    0.00622    0.00258   -0.00786
HKLF 4




REM  SMOF_537_10_2ndxtal_b.res in C2/c
REM wR2 = 0.1477, GooF = S = 1.247, Restrained GooF = 1.246 for all data
REM R1 = 0.0665 for 1211 Fo > 4sig(Fo) and 0.0763 for all 1321 data
REM 107 parameters refined using 5 restraints

END

WGHT      0.0000     37.6470

REM Highest difference peak  1.660,  deepest hole -1.088,  1-sigma level  0.156
Q1    1   0.1643  1.2938  0.3229  11.00000  0.05    1.66
Q2    1   0.4125  0.5732  0.6246  11.00000  0.05    0.59
Q3    1   0.1976  1.0411  0.0763  11.00000  0.05    0.50
Q4    1   0.4158  0.3672  0.5822  11.00000  0.05    0.48
Q5    1   0.2374  0.9989  0.4655  11.00000  0.05    0.47
Q6    1   0.4185  0.4201  0.6051  11.00000  0.05    0.47
Q7    1   0.4416  0.4492  0.6360  11.00000  0.05    0.47
Q8    1   0.3180  0.9092  0.5692  11.00000  0.05    0.46
Q9    1   0.5000  1.1126  0.7500  10.50000  0.05    0.46
Q10   1   0.3286  0.7002  0.7262  11.00000  0.05    0.45
Q11   1   0.1775  1.0026 -0.0295  11.00000  0.05    0.44
Q12   1   0.4634  0.4329  0.6809  11.00000  0.05    0.43
Q13   1   0.4573  1.0234  0.4066  11.00000  0.05    0.43
Q14   1   0.3813  0.6892  0.6582  11.00000  0.05    0.43
Q15   1   0.3796  0.4639  0.6023  11.00000  0.05    0.43
Q16   1   0.3910  0.3734  0.5103  11.00000  0.05    0.42
Q17   1   0.3695  1.0833  0.4957  11.00000  0.05    0.40
Q18   1   0.2738  1.1765  0.3613  11.00000  0.05    0.40
Q19   1   0.3488  0.8776  0.4640  11.00000  0.05    0.40
Q20   1   0.3416  0.9493  0.4677  11.00000  0.05    0.40
;
_shelx_res_checksum              3053

_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_SMOF572_240826_4_3rd_a
_database_code_depnum_ccdc_archive 'CCDC 2490017'
loop_
_audit_author_name
_audit_author_address
'Vaidhyanathan Ramanathan'
;Svante Inc Canada
Canada
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
'Zinc 3-Amino-5-methyl-1,2,4-triazolato carbonate'
_chemical_name_common            
'Zinc 3-Amino-5-methyl-1,2,4-triazolato carbonate'
_chemical_melting_point          ?
_chemical_formula_moiety         Zn2(3-Amino-5-methyl-1,2,4-triazolato)2(CO3)
_chemical_formula_sum            'C7 H10 N8 O3 Zn2'
_chemical_formula_weight         384.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   17.5097(3)
_cell_length_b                   8.9985(2)
_cell_length_c                   9.9050(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.7290(10)
_cell_angle_gamma                90
_cell_volume                     1478.00(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12345
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.335
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1466
_reflns_number_gt                1431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+5.8518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1466
_refine_ls_number_parameters     99
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn01 Zn 0.33573(3) 0.30399(5) 0.65938(4) 0.0194(3) Uani 1 1 d . . . . .
O002 O 0.43410(19) 0.1891(3) 0.7257(5) 0.0440(9) Uani 1 1 d . . . . .
N003 N 0.24932(19) 0.3519(4) 0.3479(3) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.1911(3) 0.4340(7) 0.0977(5) 0.0516(14) Uani 1 1 d . . . . .
H1A H 0.178190 0.533276 0.062223 0.077 Uiso 1 1 calc R U . . .
H1B H 0.142936 0.385031 0.100762 0.077 Uiso 1 1 calc R U . . .
H1C H 0.213638 0.380068 0.035924 0.077 Uiso 1 1 calc R U . . .
O004 O 0.500000 0.4019(5) 0.750000 0.0422(11) Uani 1 2 d S T P . .
N1 N 0.31494(17) 0.3901(3) 0.4653(3) 0.0216(6) Uani 1 1 d . . . . .
N2 N 0.31313(19) 0.5353(4) 0.2832(3) 0.0251(7) Uani 1 1 d . . . . .
N3 N 0.4156(2) 0.5762(5) 0.5066(4) 0.0406(9) Uani 1 1 d D . . . .
H3A H 0.400(3) 0.647(5) 0.558(5) 0.061 Uiso 1 1 d D U . . .
H3B H 0.458(2) 0.520(5) 0.559(5) 0.061 Uiso 1 1 d D U . . .
C008 C 0.3511(2) 0.5014(4) 0.4216(4) 0.0231(7) Uani 1 1 d D . . . .
C009 C 0.2506(2) 0.4396(4) 0.2436(4) 0.0277(8) Uani 1 1 d . . . . .
C00A C 0.500000 0.2611(7) 0.750000 0.0271(11) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn01 0.0195(4) 0.0222(4) 0.0160(4) -0.00081(15) 0.0051(2) -0.00116(15)
O002 0.0181(15) 0.0384(18) 0.072(3) 0.0125(15) 0.0088(15) 0.0005(11)
N003 0.0216(15) 0.0293(17) 0.0184(15) 0.0006(12) 0.0049(12) -0.0053(13)
C1 0.042(3) 0.074(4) 0.026(2) 0.016(2) -0.0069(19) -0.030(3)
O004 0.042(2) 0.036(2) 0.039(2) 0.000 -0.0006(19) 0.000
N1 0.0190(14) 0.0269(15) 0.0172(14) 0.0006(11) 0.0036(11) -0.0034(11)
N2 0.0240(15) 0.0290(16) 0.0203(14) 0.0049(12) 0.0041(12) -0.0057(12)
N3 0.040(2) 0.042(2) 0.0283(18) 0.0072(16) -0.0050(16) -0.0179(17)
C008 0.0225(16) 0.0251(18) 0.0205(17) 0.0040(14) 0.0053(13) -0.0009(13)
C009 0.0247(19) 0.036(2) 0.0200(18) 0.0046(16) 0.0039(15) -0.0059(17)
C00A 0.023(2) 0.030(3) 0.027(3) 0.000 0.007(2) 0.000

_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
Zn01 O002 1.934(3) . ?
Zn01 N1 1.995(3) . ?
Zn01 N2 2.016(3) 6_566 ?
Zn01 N003 2.030(3) 7_556 ?
O002 C00A 1.277(5) . ?
N003 C009 1.306(5) . ?
N003 N1 1.390(4) . ?
C1 C009 1.487(5) . ?
O004 C00A 1.267(7) . ?
N1 C008 1.329(5) . ?
N2 C009 1.349(5) . ?
N2 C008 1.352(5) . ?
N3 C008 1.351(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
O002 Zn01 N1 113.72(15) . . ?
O002 Zn01 N2 120.28(16) . 6_566 ?
N1 Zn01 N2 107.26(13) . 6_566 ?
O002 Zn01 N003 101.86(14) . 7_556 ?
N1 Zn01 N003 109.23(12) . 7_556 ?
N2 Zn01 N003 103.44(13) 6_566 7_556 ?
C00A O002 Zn01 116.4(3) . . ?
C009 N003 N1 107.0(3) . . ?
C009 N003 Zn01 126.0(3) . 7_556 ?
N1 N003 Zn01 126.9(2) . 7_556 ?
C008 N1 N003 105.4(3) . . ?
C008 N1 Zn01 130.4(2) . . ?
N003 N1 Zn01 123.8(2) . . ?
C009 N2 C008 103.9(3) . . ?
C009 N2 Zn01 125.5(2) . 6_565 ?
C008 N2 Zn01 130.5(3) . 6_565 ?
N1 C008 N3 124.2(3) . . ?
N1 C008 N2 111.7(3) . . ?
N3 C008 N2 124.0(3) . . ?
N003 C009 N2 112.0(3) . . ?
N003 C009 C1 124.3(3) . . ?
N2 C009 C1 123.7(3) . . ?
O004 C00A O002 120.5(3) . 2_656 ?
O004 C00A O002 120.5(3) . . ?
O002 C00A O002 119.0(5) 2_656 . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.163

_shelx_res_file                  
;
TITL SMOF572_240826_4_3rd_a.res in C2/c
    SMOF572_240826_4_3rd_a.res
    created by SHELXL-2019/1 at 14:49:42 on 24-Jun-2025
REM Old TITL SMOF572_240826_4_3rd in C2/c
REM SHELXT solution in C2/c: R1 0.083, Rweak 0.003, Alpha 0.020
REM <I/s>   1.626 for   98 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C13 N2 O3 Zn2
CELL  1.54178  17.5097   8.9985   9.9050   90.000  108.729   90.000
ZERR   4.000   0.0003   0.0002   0.0002    0.000    0.001    0.000
LATT  7
SYMM -X, Y, 1/2-Z
SFAC C H N O ZN
UNIT 28 40 32 12 8
ACTA
LIST 4
DFIX 0.89 N3 H3a
DFIX 0.89 N3 H3b
DANG 1.5 H3a H3b! 1,3 dist H..H
DANG 2 C008 H3a C008 H3b!
TEMP 0
L.S. 10
BOND
REM LIST 6
FMAP 2
PLAN 20
WGHT    0.096200    5.851800
FVAR       0.36170
ZN01  5    0.335728    0.303990    0.659385    11.00000    0.01950    0.02219 =
         0.01602   -0.00081    0.00509   -0.00116
O002  4    0.434103    0.189052    0.725734    11.00000    0.01814    0.03845 =
         0.07157    0.01252    0.00883    0.00048
N003  3    0.249318    0.351910    0.347934    11.00000    0.02165    0.02934 =
         0.01842    0.00061    0.00493   -0.00526
C1    1    0.191065    0.433997    0.097711    11.00000    0.04208    0.07394 =
         0.02599    0.01638   -0.00689   -0.03025
AFIX 137
H1A   2    0.178190    0.533276    0.062223    11.00000   -1.50000
H1B   2    0.142936    0.385031    0.100762    11.00000   -1.50000
H1C   2    0.213638    0.380068    0.035924    11.00000   -1.50000
AFIX   0
O004  4    0.500000    0.401905    0.750000    10.50000    0.04192    0.03611 =
         0.03872    0.00000   -0.00062    0.00000
N1    3    0.314939    0.390132    0.465327    11.00000    0.01898    0.02694 =
         0.01721    0.00058    0.00364   -0.00338
N2    3    0.313127    0.535255    0.283215    11.00000    0.02397    0.02902 =
         0.02026    0.00490    0.00413   -0.00566
N3    3    0.415556    0.576159    0.506557    11.00000    0.03962    0.04244 =
         0.02832    0.00721   -0.00500   -0.01787
REM R-NH2 (non planar) FIX
H3A   2    0.400246    0.647034    0.557902    11.00000   -1.50000
H3B   2    0.457930    0.520166    0.559407    11.00000   -1.50000
C008  1    0.351088    0.501424    0.421605    11.00000    0.02254    0.02506 =
         0.02055    0.00401    0.00535   -0.00095
C009  1    0.250578    0.439594    0.243623    11.00000    0.02472    0.03593 =
         0.01998    0.00463    0.00389   -0.00590
C00A  1    0.500000    0.261064    0.750000    10.50000    0.02257    0.03037 =
         0.02741    0.00000    0.00659    0.00000
HKLF 4




REM  SMOF572_240826_4_3rd_a.res in C2/c
REM wR2 = 0.1468, GooF = S = 1.148, Restrained GooF = 1.151 for all data
REM R1 = 0.0385 for 1431 Fo > 4sig(Fo) and 0.0393 for all 1466 data
REM 99 parameters refined using 5 restraints

END

WGHT      0.0962      5.8518

REM Highest difference peak  1.412,  deepest hole -0.593,  1-sigma level  0.163
Q1    1   0.5141  0.8861  0.6162  11.00000  0.05    1.41
Q2    1   0.4423  0.6453  0.4628  11.00000  0.05    0.49
Q3    1   0.3218  0.5715  0.2678  11.00000  0.05    0.42
Q4    1   0.4348  0.5345  0.5944  11.00000  0.05    0.39
Q5    1   0.2272  0.3147  0.3556  11.00000  0.05    0.33
Q6    1   0.2274  0.4319  0.1814  11.00000  0.05    0.30
Q7    1   0.4331  0.2190  0.6621  11.00000  0.05    0.30
Q8    1   0.3426  0.4354  0.4533  11.00000  0.05    0.30
Q9    1   0.5006  0.0152  0.8864  11.00000  0.05    0.25
Q10   1   0.4301  0.1370  0.7201  11.00000  0.05    0.24
Q11   1   0.2933  0.4789  0.2465  11.00000  0.05    0.21
Q12   1   0.3493  0.2719  0.7124  11.00000  0.05    0.20
Q13   1   0.3266  0.2474  0.6046  11.00000  0.05    0.20
Q14   1   0.1660  0.4436  0.1063  11.00000  0.05    0.19
Q15   1   0.3173  0.3657  0.5392  11.00000  0.05    0.19
Q16   1   0.4491  0.7562  0.4497  11.00000  0.05    0.18
Q17   1   0.4184  0.2676  0.7305  11.00000  0.05    0.18
Q18   1   0.4056  0.5038  0.4638  11.00000  0.05    0.18
Q19   1   0.2692  0.5354  0.2854  11.00000  0.05    0.14
Q20   1   0.2812  0.3654  0.4058  11.00000  0.05    0.14
;
_shelx_res_checksum              35143

_exptl_crystal_recrystallization_method Solvothermal
