# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2065108'
loop_
_audit_author_name
_audit_author_address
'Dandan Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H8 N3 O6 Zn, C3 H2 N3 O3'
_chemical_formula_sum            'C6 H10 N6 O9 Zn'
_chemical_formula_weight         375.57
_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 0.0033 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'
Zn Zn 0.2839 1.4301 '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                   6.7905(12)
_cell_length_b                   9.2047(16)
_cell_length_c                   11.672(2)
_cell_angle_alpha                103.573(5)
_cell_angle_beta                 106.316(6)
_cell_angle_gamma                105.106(5)
_cell_volume                     637.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9366.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2463
_reflns_number_total             2920
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.058
_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)+(0.0367P)²+0.7552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O7-H7B = O7-H7A = O8-H8B = O8-H8A = O9-H9A = O9-H9B
 0.98 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49986(6) 0.08315(4) 0.75733(3) 0.03022(13) Uani 1 1 d . . . . .
O4 O 0.1370(4) 0.2660(2) 0.3657(2) 0.0390(6) Uani 1 1 d . . . . .
O2 O 0.6673(4) 0.3297(2) 1.0267(2) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.1020(4) 0.2675(3) 0.7480(2) 0.0398(6) Uani 1 1 d . . . . .
O3 O 0.8775(4) 0.8028(2) 0.9608(2) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.6416(4) 0.3405(3) 0.6374(2) 0.0393(6) Uani 1 1 d . . . . .
O6 O 0.3710(4) 0.7320(2) 0.6842(2) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.6378(4) 0.3247(3) 0.8275(2) 0.0250(5) Uani 1 1 d . . . . .
O7 O 0.3200(5) 0.0130(3) 0.5723(2) 0.0512(7) Uani 1 1 d D . . . .
N6 N 0.2537(4) 0.4984(3) 0.5241(2) 0.0274(5) Uani 1 1 d . . . . .
N5 N 0.2284(4) 0.4995(3) 0.7151(3) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.7783(5) 0.5665(3) 0.9952(3) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.1031(5) 0.2536(3) 0.5514(2) 0.0366(7) Uani 1 1 d . . . . .
N3 N 0.7709(4) 0.5715(3) 0.7995(3) 0.0294(6) Uani 1 1 d . . . . .
O9 O 0.7617(5) 0.0138(3) 0.7778(3) 0.0548(7) Uani 1 1 d D . . . .
O8 O 0.2957(5) -0.0075(4) 0.8410(3) 0.0606(8) Uani 1 1 d D . . . .
C2 C 0.6929(5) 0.4019(3) 0.9523(3) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.6812(5) 0.4076(3) 0.7498(3) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.2901(5) 0.5881(3) 0.6437(3) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.1406(5) 0.3347(3) 0.6723(3) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.8133(5) 0.6585(3) 0.9215(3) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.1619(5) 0.3340(3) 0.4766(3) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.793(5) 0.619(4) 0.755(3) 0.029(9) Uiso 1 1 d . . . . .
H2 H 0.807(6) 0.612(4) 1.067(4) 0.033(10) Uiso 1 1 d . . . . .
H6 H 0.281(6) 0.544(4) 0.480(4) 0.040(11) Uiso 1 1 d . . . . .
H5 H 0.243(6) 0.549(4) 0.787(4) 0.041(10) Uiso 1 1 d . . . . .
H7A H 0.192(6) -0.087(4) 0.536(5) 0.106(19) Uiso 1 1 d D . . . .
H7B H 0.266(9) 0.095(5) 0.548(5) 0.11(2) Uiso 1 1 d D . . . .
H9A H 0.717(8) -0.096(3) 0.715(4) 0.092(17) Uiso 1 1 d D . . . .
H8A H 0.279(9) 0.071(5) 0.911(4) 0.100(18) Uiso 1 1 d D . . . .
H8B H 0.162(9) -0.096(7) 0.777(6) 0.19(4) Uiso 1 1 d D . . . .
H9B H 0.868(19) 0.062(17) 0.866(5) 0.39(8) 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
Zn1 N1 2.030(2) . ?
Zn1 O7 2.006(3) . ?
Zn1 O9 2.013(3) . ?
Zn1 O8 2.028(3) . ?
O4 C4 1.240(4) . ?
O2 C2 1.233(3) . ?
O5 C5 1.239(4) . ?
O3 C3 1.211(4) . ?
O1 C1 1.229(4) . ?
O6 C6 1.209(4) . ?
N1 C2 1.356(4) . ?
N1 C1 1.360(4) . ?
N6 C6 1.361(4) . ?
N6 C4 1.380(4) . ?
N5 C6 1.368(4) . ?
N5 C5 1.383(4) . ?
N2 C2 1.380(4) . ?
N2 C3 1.365(4) . ?
N4 C5 1.348(4) . ?
N4 C4 1.347(4) . ?
N3 C1 1.377(4) . ?
N3 C3 1.366(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 N1 109.84(10) . . ?
O7 Zn1 O9 108.87(13) . . ?
O7 Zn1 O8 106.53(13) . . ?
O9 Zn1 N1 102.82(11) . . ?
O9 Zn1 O8 115.31(13) . . ?
O8 Zn1 N1 113.40(11) . . ?
C2 N1 Zn1 119.77(19) . . ?
C2 N1 C1 120.4(2) . . ?
C1 N1 Zn1 119.77(19) . . ?
C6 N6 C4 124.3(3) . . ?
C6 N5 C5 124.1(3) . . ?
C3 N2 C2 125.0(3) . . ?
C4 N4 C5 119.4(3) . . ?
C3 N3 C1 124.5(3) . . ?
O2 C2 N1 122.1(3) . . ?
O2 C2 N2 120.0(3) . . ?
N1 C2 N2 117.9(3) . . ?
O1 C1 N1 121.9(3) . . ?
O1 C1 N3 119.7(3) . . ?
N1 C1 N3 118.4(3) . . ?
O6 C6 N6 123.7(3) . . ?
O6 C6 N5 122.9(3) . . ?
N6 C6 N5 113.5(3) . . ?
O5 C5 N5 118.1(3) . . ?
O5 C5 N4 122.6(3) . . ?
N4 C5 N5 119.2(3) . . ?
O3 C3 N2 123.3(3) . . ?
O3 C3 N3 123.4(3) . . ?
N2 C3 N3 113.3(3) . . ?
O4 C4 N6 118.1(3) . . ?
O4 C4 N4 122.5(3) . . ?
N4 C4 N6 119.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
