# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2063943'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2189
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3935
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.101
_diffrn_reflns_theta_max         0.882
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.440
_diffrn_measured_fraction_theta_full 0.445
_diffrn_reflns_Laue_measured_fraction_max 0.440
_diffrn_reflns_Laue_measured_fraction_full 0.445
_diffrn_reflns_point_group_measured_fraction_max 0.440
_diffrn_reflns_point_group_measured_fraction_full 0.445
_reflns_number_total             2189
_reflns_number_gt                1495
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1267(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2189
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.1738
_refine_ls_wR_factor_ref         0.4704
_refine_ls_wR_factor_gt          0.4564
_refine_ls_goodness_of_fit_ref   1.660
_refine_ls_restrained_S_all      1.561
_refine_ls_shift/su_max          0.062
_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
Zn1 Zn 0.2849(7) 0.3718(3) 0.7604(6) 0.044(3) Uani 1 1 d . . . . .
Zn2 Zn 0.1237(8) 0.6473(3) 0.9764(7) 0.057(4) Uani 1 1 d . . . . .
Zn3 Zn 0.3009(8) 0.6583(3) 0.4580(7) 0.058(3) Uani 1 1 d . . . . .
N1 N 0.1972(17) 0.6140(7) 0.1319(15) 0.048(6) Uani 1 1 d D . . . .
N2 N 0.2570(19) 0.6156(7) 0.3079(15) 0.058(6) Uani 1 1 d D . . . .
N3 N 0.334(2) 0.5519(9) 0.5595(19) 0.068(7) Uani 1 1 d D . . . .
N4 N 0.3360(17) 0.4543(8) 0.6780(15) 0.064(6) Uani 1 1 d D . . . .
N5 N 0.4091(17) 0.3127(8) 0.8895(14) 0.047(4) Uani 1 1 d D . . . .
N6 N 0.552(2) 0.2275(10) 0.9859(15) 0.082(8) Uani 1 1 d D . . . .
N7 N 0.1830(18) 0.2748(8) 0.6544(14) 0.056(5) Uani 1 1 d D . . . .
N8 N 0.0357(17) 0.1829(8) 0.5702(14) 0.054(6) Uani 1 1 d D . . . .
N9 N 0.1892(18) 0.4466(8) 0.8068(15) 0.057(6) Uani 1 1 d D . . . .
N10 N 0.1352(17) 0.5455(8) 0.8929(15) 0.039(6) Uani 1 1 d D . . . .
O1 O 0.175(2) 0.7320(9) 0.451(2) 0.078(11) Uani 1 1 d . . . . .
C1 C 0.1072(15) 0.2219(8) 0.6641(13) 0.060(6) Uani 1 1 d D . . . .
C2 C 0.2741(18) 0.5044(9) 0.5912(15) 0.072(7) Uani 1 1 d D . . . .
C3 C 0.2198(16) 0.5081(8) 0.8840(14) 0.047(6) Uani 1 1 d D . . . .
C4 C 0.2169(15) 0.6657(8) 0.2191(13) 0.068(8) Uani 1 1 d D . . . .
C5 C 0.4911(15) 0.2635(9) 0.8908(13) 0.062(6) Uani 1 1 d D . . . .
C6 C 0.150(2) 0.5067(15) 0.538(2) 0.111(11) Uani 1 1 d D . . . .
C7 C 0.339(2) 0.5357(12) 0.950(2) 0.072(7) Uani 1 1 d D . . . .
C8 C 0.501(2) 0.2475(9) 1.0452(16) 0.058(7) Uani 1 1 d D . . . .
C9 C 0.4131(19) 0.3017(11) 0.9853(15) 0.067(7) Uani 1 1 d D . . . .
C10 C 0.262(2) 0.5269(9) 0.2781(17) 0.068(9) Uani 1 1 d D . . . .
C11 C 0.077(2) 0.2075(13) 0.5046(18) 0.081(8) Uani 1 1 d D . . . .
C12 C 0.076(2) 0.4397(10) 0.7643(18) 0.066(6) Uani 1 1 d D . . . .
C13 C 0.1661(18) 0.2616(10) 0.5536(15) 0.058(6) Uani 1 1 d D . . . .
C14 C 0.046(2) 0.4981(11) 0.8209(18) 0.053(6) Uani 1 1 d D . . . .
C15 C 0.104(3) 0.2110(12) 0.7661(19) 0.093(11) Uani 1 1 d D . . . .
C16 C 0.226(2) 0.5280(9) 0.1708(17) 0.076(10) Uani 1 1 d D . . . .
C17 C 0.445(2) 0.4693(10) 0.703(2) 0.087(8) Uani 1 1 d D . . . .
C18 C 0.443(2) 0.5281(12) 0.628(2) 0.087(8) Uani 1 1 d D . . . .
C19 C 0.198(3) 0.7639(9) 0.212(2) 0.092(16) Uani 1 1 d D . . . .
C20 C 0.518(2) 0.2513(11) 0.801(2) 0.062(6) Uani 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 N7 2.084(18) . ?
Zn1 N9 2.054(13) . ?
Zn1 N4 2.042(11) . ?
Zn1 N5 2.03(2) . ?
Zn2 N10 1.985(13) . ?
Zn2 O1 2.029(14) 4_576 ?
Zn2 N1 2.02(2) 1_556 ?
Zn2 N8 2.02(2) 2_556 ?
Zn3 O1 2.00(2) . ?
Zn3 N2 2.041(17) . ?
Zn3 N6 2.05(2) 2_656 ?
Zn3 N3 2.054(18) . ?
N1 C4 1.381(15) . ?
N1 C16 1.382(15) . ?
N2 C4 1.349(16) . ?
N2 C10 1.403(14) . ?
N3 C2 1.317(15) . ?
N3 C18 1.39(2) . ?
N4 C2 1.352(18) . ?
N4 C17 1.376(18) . ?
N5 C5 1.333(16) . ?
N5 C9 1.355(15) . ?
N6 C5 1.328(18) . ?
N6 C8 1.359(13) . ?
N7 C13 1.364(16) . ?
N7 C1 1.361(15) . ?
N8 C1 1.364(18) . ?
N8 C11 1.348(13) . ?
N9 C3 1.342(16) . ?
N9 C12 1.369(19) . ?
N10 C3 1.343(15) . ?
N10 C14 1.366(19) . ?
C1 C15 1.491(15) . ?
C2 C6 1.501(19) . ?
C3 C7 1.500(19) . ?
C4 C19 1.485(15) . ?
C5 C20 1.509(14) . ?
C8 C9 1.367(18) . ?
C10 C16 1.374(18) . ?
C11 C13 1.354(18) . ?
C12 C14 1.381(15) . ?
C17 C18 1.373(16) . ?

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
N7 Zn1 N9 107.8(8) . . ?
N7 Zn1 N4 106.9(7) . . ?
N9 Zn1 N4 107.5(6) . . ?
N7 Zn1 N5 110.2(7) . . ?
N9 Zn1 N5 109.2(7) . . ?
N4 Zn1 N5 115.0(8) . . ?
N10 Zn2 O1 116.1(6) . 4_576 ?
N10 Zn2 N1 109.6(6) . 1_556 ?
O1 Zn2 N1 112.5(10) 4_576 1_556 ?
N10 Zn2 N8 112.4(9) . 2_556 ?
O1 Zn2 N8 96.6(9) 4_576 2_556 ?
N1 Zn2 N8 108.9(6) 1_556 2_556 ?
O1 Zn3 N2 107.4(11) . . ?
O1 Zn3 N6 113.6(8) . 2_656 ?
N2 Zn3 N6 108.5(6) . 2_656 ?
O1 Zn3 N3 111.1(7) . . ?
N2 Zn3 N3 111.1(6) . . ?
N6 Zn3 N3 105.3(10) 2_656 . ?
C4 N1 C16 105.0(13) . . ?
C4 N1 Zn2 129.8(9) . 1_554 ?
C16 N1 Zn2 124.8(12) . 1_554 ?
C4 N2 C10 107.1(14) . . ?
C4 N2 Zn3 127.3(9) . . ?
C10 N2 Zn3 125.6(12) . . ?
C2 N3 C18 104.6(19) . . ?
C2 N3 Zn3 133.9(19) . . ?
C18 N3 Zn3 120.3(11) . . ?
C2 N4 C17 106.1(13) . . ?
C2 N4 Zn1 129.0(13) . . ?
C17 N4 Zn1 124.9(12) . . ?
C5 N5 C9 106.7(14) . . ?
C5 N5 Zn1 126.0(9) . . ?
C9 N5 Zn1 126.3(12) . . ?
C5 N6 C8 107.0(16) . . ?
C5 N6 Zn3 129.0(8) . 2_646 ?
C8 N6 Zn3 123.9(15) . 2_646 ?
C13 N7 C1 105.5(14) . . ?
C13 N7 Zn1 126.3(9) . . ?
C1 N7 Zn1 127.4(9) . . ?
C1 N8 C11 103.3(15) . . ?
C1 N8 Zn2 126.5(8) . 2_546 ?
C11 N8 Zn2 125.1(17) . 2_546 ?
C3 N9 C12 105.4(13) . . ?
C3 N9 Zn1 129.8(14) . . ?
C12 N9 Zn1 124.8(11) . . ?
C3 N10 C14 102.4(14) . . ?
C3 N10 Zn2 133.8(16) . . ?
C14 N10 Zn2 123.7(11) . . ?
Zn3 O1 Zn2 147.0(14) . 4_575 ?
N8 C1 N7 111.9(12) . . ?
N8 C1 C15 125.4(13) . . ?
N7 C1 C15 122.7(15) . . ?
N3 C2 N4 113.2(19) . . ?
N3 C2 C6 124(2) . . ?
N4 C2 C6 123.0(15) . . ?
N9 C3 N10 114.5(17) . . ?
N9 C3 C7 122.0(13) . . ?
N10 C3 C7 123.3(16) . . ?
N1 C4 N2 111.2(11) . . ?
N1 C4 C19 122.5(12) . . ?
N2 C4 C19 126.3(12) . . ?
N5 C5 N6 110.7(11) . . ?
N5 C5 C20 126.8(16) . . ?
N6 C5 C20 122.4(15) . . ?
N6 C8 C9 107.3(15) . . ?
N5 C9 C8 108.0(12) . . ?
C16 C10 N2 106.6(14) . . ?
N8 C11 C13 111.9(17) . . ?
N9 C12 C14 106.2(18) . . ?
N7 C13 C11 107.1(13) . . ?
N10 C14 C12 111.2(18) . . ?
N1 C16 C10 110.2(14) . . ?
C18 C17 N4 106.5(18) . . ?
C17 C18 N3 109.5(19) . . ?

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.033



# start Validation Reply Form
_vrf_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.445 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom N10             has ADP max/min Ratio .....        6.0 prolat
RESPONSE: The atom suffered from electron beam damage.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0309 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2063944'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3132
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6502
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.935
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.530
_diffrn_measured_fraction_theta_full 0.537
_diffrn_reflns_Laue_measured_fraction_max 0.530
_diffrn_reflns_Laue_measured_fraction_full 0.537
_diffrn_reflns_point_group_measured_fraction_max 0.530
_diffrn_reflns_point_group_measured_fraction_full 0.537
_reflns_number_total             3132
_reflns_number_gt                1874
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1313(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3132
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2192
_refine_ls_R_factor_gt           0.1784
_refine_ls_wR_factor_ref         0.4232
_refine_ls_wR_factor_gt          0.4033
_refine_ls_goodness_of_fit_ref   1.950
_refine_ls_restrained_S_all      1.870
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.2852(4) 0.37211(19) 0.7606(4) 0.0418(13) Uani 1 1 d . . . . .
Zn2 Zn 0.1223(5) 0.6473(2) 0.9751(5) 0.0518(18) Uani 1 1 d . . . . .
Zn3 Zn 0.2992(5) 0.6578(2) 0.4560(5) 0.0574(19) Uani 1 1 d . . . . .
N1 N 0.1996(13) 0.6137(6) 0.1338(12) 0.051(4) Uani 1 1 d D . . . .
N2 N 0.2543(13) 0.6163(6) 0.3070(12) 0.053(4) Uani 1 1 d D . . . .
N3 N 0.3312(14) 0.5526(7) 0.5547(13) 0.059(4) Uani 1 1 d D . . . .
N4 N 0.3354(12) 0.4537(6) 0.6765(11) 0.055(4) Uani 1 1 d D . . . .
N5 N 0.4113(11) 0.3126(6) 0.8893(11) 0.045(3) Uani 1 1 d D . . . .
N6 N 0.5575(12) 0.2285(6) 0.9905(11) 0.050(4) Uani 1 1 d D . . . .
N7 N 0.1865(14) 0.2752(6) 0.6590(13) 0.062(4) Uani 1 1 d D . . . .
N8 N 0.0416(14) 0.1824(7) 0.5754(13) 0.073(5) Uani 1 1 d D . . . .
N9 N 0.1888(12) 0.4447(6) 0.8070(12) 0.054(4) Uani 1 1 d D . . . .
N10 N 0.1324(12) 0.5467(6) 0.8892(13) 0.058(4) Uani 1 1 d D . . . .
O1 O 0.1729(14) 0.7321(7) 0.4471(13) 0.058(5) Uani 1 1 d . . . . .
C1 C 0.1106(11) 0.2232(6) 0.6659(11) 0.056(4) Uani 1 1 d D . . . .
C2 C 0.2738(12) 0.5050(6) 0.5914(11) 0.055(4) Uani 1 1 d D . . . .
C3 C 0.2180(11) 0.5109(6) 0.8789(10) 0.049(4) Uani 1 1 d D . . . .
C4 C 0.2147(11) 0.6657(6) 0.2175(11) 0.051(4) Uani 1 1 d D . . . .
C5 C 0.4948(11) 0.2644(7) 0.8938(11) 0.057(4) Uani 1 1 d D . . . .
C6 C 0.1498(16) 0.5083(9) 0.5399(18) 0.101(8) Uani 1 1 d D . . . .
C7 C 0.3336(15) 0.5410(9) 0.9417(16) 0.084(6) Uani 1 1 d D . . . .
C8 C 0.4997(15) 0.2495(8) 1.0431(14) 0.072(5) Uani 1 1 d D . . . .
C9 C 0.4126(14) 0.3017(8) 0.9844(13) 0.063(5) Uani 1 1 d D . . . .
C10 C 0.2583(14) 0.5278(7) 0.2735(14) 0.059(5) Uani 1 1 d D . . . .
C11 C 0.0822(16) 0.2033(9) 0.5077(15) 0.078(5) Uani 1 1 d D . . . .
C12 C 0.0753(14) 0.4373(7) 0.7652(14) 0.062(5) Uani 1 1 d D . . . .
C13 C 0.1681(14) 0.2616(8) 0.5563(13) 0.064(5) Uani 1 1 d D . . . .
C14 C 0.0427(14) 0.4997(7) 0.8153(14) 0.060(4) Uani 1 1 d D . . . .
C15 C 0.099(2) 0.2114(8) 0.7635(17) 0.097(8) Uani 1 1 d D . . . .
C16 C 0.2205(14) 0.5265(7) 0.1651(14) 0.058(5) Uani 1 1 d D . . . .
C17 C 0.4422(14) 0.4708(8) 0.7008(15) 0.080(5) Uani 1 1 d D . . . .
C18 C 0.4411(15) 0.5281(8) 0.6216(14) 0.065(5) Uani 1 1 d D . . . .
C19 C 0.1940(16) 0.7658(7) 0.2104(15) 0.067(7) Uani 1 1 d D . . . .
C20 C 0.5196(16) 0.2534(8) 0.8024(14) 0.057(4) Uani 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 N7 2.044(14) . ?
Zn1 N9 2.043(10) . ?
Zn1 N4 2.045(10) . ?
Zn1 N5 2.038(15) . ?
Zn2 N10 1.987(11) . ?
Zn2 O1 2.035(10) 4_576 ?
Zn2 N1 2.064(16) 1_556 ?
Zn2 N8 2.069(16) 2_556 ?
Zn3 O1 2.003(13) . ?
Zn3 N2 2.019(14) . ?
Zn3 N6 2.028(14) 2_656 ?
Zn3 N3 2.018(12) . ?
N1 C4 1.359(14) . ?
N1 C16 1.362(13) . ?
N2 C4 1.350(15) . ?
N2 C10 1.415(12) . ?
N3 C2 1.336(11) . ?
N3 C18 1.395(16) . ?
N4 C2 1.345(15) . ?
N4 C17 1.355(15) . ?
N5 C5 1.323(12) . ?
N5 C9 1.363(14) . ?
N6 C5 1.348(15) . ?
N6 C8 1.360(12) . ?
N7 C13 1.384(15) . ?
N7 C1 1.335(13) . ?
N8 C1 1.336(16) . ?
N8 C11 1.361(13) . ?
N9 C3 1.345(13) . ?
N9 C12 1.377(15) . ?
N10 C3 1.356(12) . ?
N10 C14 1.375(17) . ?
C1 C15 1.493(14) . ?
C2 C6 1.496(16) . ?
C3 C7 1.470(16) . ?
C4 C19 1.516(12) . ?
C5 C20 1.508(13) . ?
C8 C9 1.336(17) . ?
C10 C16 1.386(16) . ?
C11 C13 1.360(16) . ?
C12 C14 1.372(12) . ?
C17 C18 1.415(14) . ?

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
N7 Zn1 N9 107.3(6) . . ?
N7 Zn1 N4 107.1(6) . . ?
N9 Zn1 N4 108.7(4) . . ?
N7 Zn1 N5 109.0(5) . . ?
N9 Zn1 N5 109.7(5) . . ?
N4 Zn1 N5 114.7(5) . . ?
N10 Zn2 O1 114.7(5) . 4_576 ?
N10 Zn2 N1 110.4(5) . 1_556 ?
O1 Zn2 N1 112.8(7) 4_576 1_556 ?
N10 Zn2 N8 110.7(7) . 2_556 ?
O1 Zn2 N8 96.8(6) 4_576 2_556 ?
N1 Zn2 N8 110.7(5) 1_556 2_556 ?
O1 Zn3 N2 106.2(7) . . ?
O1 Zn3 N6 112.6(5) . 2_656 ?
N2 Zn3 N6 108.5(5) . 2_656 ?
O1 Zn3 N3 111.8(5) . . ?
N2 Zn3 N3 110.9(5) . . ?
N6 Zn3 N3 106.8(7) 2_656 . ?
C4 N1 C16 109.6(12) . . ?
C4 N1 Zn2 128.1(8) . 1_554 ?
C16 N1 Zn2 120.9(10) . 1_554 ?
C4 N2 C10 104.6(12) . . ?
C4 N2 Zn3 128.3(8) . . ?
C10 N2 Zn3 127.1(10) . . ?
C2 N3 C18 103.3(12) . . ?
C2 N3 Zn3 135.8(12) . . ?
C18 N3 Zn3 119.5(8) . . ?
C2 N4 C17 105.2(10) . . ?
C2 N4 Zn1 129.2(10) . . ?
C17 N4 Zn1 125.5(10) . . ?
C5 N5 C9 106.4(11) . . ?
C5 N5 Zn1 128.5(9) . . ?
C9 N5 Zn1 124.2(8) . . ?
C5 N6 C8 102.9(12) . . ?
C5 N6 Zn3 128.8(7) . 2_646 ?
C8 N6 Zn3 128.3(11) . 2_646 ?
C13 N7 C1 103.6(11) . . ?
C13 N7 Zn1 125.9(8) . . ?
C1 N7 Zn1 129.4(9) . . ?
C1 N8 C11 104.3(12) . . ?
C1 N8 Zn2 127.3(8) . 2_546 ?
C11 N8 Zn2 123.2(14) . 2_546 ?
C3 N9 C12 105.0(9) . . ?
C3 N9 Zn1 129.4(10) . . ?
C12 N9 Zn1 125.6(8) . . ?
C3 N10 C14 102.4(10) . . ?
C3 N10 Zn2 132.9(11) . . ?
C14 N10 Zn2 124.5(9) . . ?
Zn3 O1 Zn2 147.0(8) . 4_575 ?
N8 C1 N7 114.3(11) . . ?
N8 C1 C15 121.0(12) . . ?
N7 C1 C15 124.7(13) . . ?
N3 C2 N4 115.3(13) . . ?
N3 C2 C6 121.7(13) . . ?
N4 C2 C6 122.9(10) . . ?
N9 C3 N10 114.5(12) . . ?
N9 C3 C7 122.5(10) . . ?
N10 C3 C7 123.0(12) . . ?
N1 C4 N2 110.5(10) . . ?
N1 C4 C19 124.0(11) . . ?
N2 C4 C19 125.5(11) . . ?
N5 C5 N6 112.4(11) . . ?
N5 C5 C20 124.0(12) . . ?
N6 C5 C20 123.6(11) . . ?
N6 C8 C9 111.3(13) . . ?
N5 C9 C8 106.6(10) . . ?
C16 C10 N2 109.8(11) . . ?
N8 C11 C13 109.0(13) . . ?
N9 C12 C14 107.1(12) . . ?
N7 C13 C11 108.5(10) . . ?
N10 C14 C12 111.0(13) . . ?
N1 C16 C10 105.3(11) . . ?
C18 C17 N4 107.8(14) . . ?
C17 C18 N3 108.1(12) . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046


# start Validation Reply Form
_vrf_PLAT029_5                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.537 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT082_5                   
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT084_5                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT341_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0254 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_M_A3
_database_code_depnum_ccdc_archive 'CCDC 2063949'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4654
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19372
_diffrn_reflns_av_unetI/netI     0.1348
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.922
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.847
_reflns_number_total             4654
_reflns_number_gt                3306
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1413(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4654
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1816
_refine_ls_wR_factor_ref         0.4730
_refine_ls_wR_factor_gt          0.4580
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_restrained_S_all      1.541
_refine_ls_shift/su_max          0.030
_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
Zn1 Zn 0.2837(3) 0.37156(16) 0.7593(2) 0.0402(8) Uani 1 1 d . . . . .
Zn2 Zn 0.1232(3) 0.64774(19) 0.9760(2) 0.0489(9) Uani 1 1 d . . . . .
Zn3 Zn 0.3003(3) 0.65744(19) 0.4573(2) 0.0471(9) Uani 1 1 d . . . . .
N1 N 0.1969(10) 0.6137(5) 0.1331(6) 0.058(3) Uani 1 1 d D . . . .
N2 N 0.2546(9) 0.6145(5) 0.3077(6) 0.053(3) Uani 1 1 d D . . . .
N3 N 0.3334(9) 0.5510(6) 0.5579(7) 0.058(2) Uani 1 1 d D . . . .
N4 N 0.3368(9) 0.4547(5) 0.6787(6) 0.051(2) Uani 1 1 d D . . . .
N5 N 0.4088(9) 0.3119(5) 0.8881(6) 0.050(2) Uani 1 1 d D . . . .
N6 N 0.5548(9) 0.2269(6) 0.9867(6) 0.054(3) Uani 1 1 d D . . . .
N7 N 0.1847(9) 0.2763(5) 0.6565(6) 0.053(2) Uani 1 1 d D . . . .
N8 N 0.0394(9) 0.1819(5) 0.5738(6) 0.055(3) Uani 1 1 d D . . . .
N9 N 0.1889(9) 0.4451(5) 0.8067(6) 0.049(2) Uani 1 1 d D . . . .
N10 N 0.1305(9) 0.5472(6) 0.8883(7) 0.054(2) Uani 1 1 d D . . . .
O1 O 0.1809(11) 0.7338(6) 0.4553(7) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.1089(9) 0.2220(5) 0.6663(7) 0.055(3) Uani 1 1 d D . . . .
C2 C 0.2723(9) 0.5044(6) 0.5909(7) 0.053(2) Uani 1 1 d D . . . .
C3 C 0.2164(9) 0.5097(5) 0.8793(6) 0.049(2) Uani 1 1 d D . . . .
C4 C 0.2157(8) 0.6648(5) 0.2167(6) 0.048(3) Uani 1 1 d D . . . .
C5 C 0.4924(9) 0.2651(6) 0.8906(6) 0.068(3) Uani 1 1 d D . . . .
C6 C 0.1487(12) 0.5074(9) 0.5363(10) 0.087(4) Uani 1 1 d D . . . .
C7 C 0.3343(12) 0.5424(8) 0.9469(10) 0.083(4) Uani 1 1 d D . . . .
C8 C 0.5057(10) 0.2508(7) 1.0473(6) 0.059(3) Uani 1 1 d D . . . .
C9 C 0.4130(11) 0.3023(7) 0.9847(7) 0.060(3) Uani 1 1 d D . . . .
C10 C 0.2627(10) 0.5261(6) 0.2785(7) 0.050(3) Uani 1 1 d D . . . .
C11 C 0.0780(11) 0.2046(7) 0.5040(7) 0.067(4) Uani 1 1 d D . . . .
C12 C 0.0738(10) 0.4390(6) 0.7617(7) 0.054(2) Uani 1 1 d D . . . .
C13 C 0.1679(10) 0.2618(7) 0.5554(7) 0.057(3) Uani 1 1 d D . . . .
C14 C 0.0385(11) 0.5016(7) 0.8131(8) 0.065(3) Uani 1 1 d D . . . .
C15 C 0.1026(12) 0.2126(7) 0.7688(8) 0.068(4) Uani 1 1 d D . . . .
C16 C 0.2242(12) 0.5263(6) 0.1685(7) 0.066(4) Uani 1 1 d D . . . .
C17 C 0.4446(11) 0.4701(7) 0.7033(9) 0.074(3) Uani 1 1 d D . . . .
C18 C 0.4423(12) 0.5296(8) 0.6270(9) 0.079(4) Uani 1 1 d D . . . .
C19 C 0.1983(12) 0.7638(6) 0.2127(8) 0.073(4) Uani 1 1 d D . . . .
C20 C 0.5174(12) 0.2525(7) 0.7998(7) 0.068(3) Uani 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 N7 2.034(9) . ?
Zn1 N9 2.042(9) . ?
Zn1 N4 2.045(8) . ?
Zn1 N5 2.034(9) . ?
Zn2 N10 1.989(8) . ?
Zn2 O1 2.015(10) 4_576 ?
Zn2 N1 2.047(8) 1_556 ?
Zn2 N8 2.050(11) 2_556 ?
Zn3 O1 1.978(11) . ?
Zn3 N2 2.030(8) . ?
Zn3 N6 2.034(10) 2_656 ?
Zn3 N3 2.048(8) . ?
N1 C4 1.338(10) . ?
N1 C16 1.385(11) . ?
N2 C4 1.376(10) . ?
N2 C10 1.405(10) . ?
N3 C2 1.331(12) . ?
N3 C18 1.380(14) . ?
N4 C2 1.365(10) . ?
N4 C17 1.362(13) . ?
N5 C5 1.324(11) . ?
N5 C9 1.364(9) . ?
N6 C5 1.356(10) . ?
N6 C8 1.369(10) . ?
N7 C13 1.371(10) . ?
N7 C1 1.374(12) . ?
N8 C1 1.352(11) . ?
N8 C11 1.373(10) . ?
N9 C3 1.337(10) . ?
N9 C12 1.392(12) . ?
N10 C3 1.360(12) . ?
N10 C14 1.387(13) . ?
C1 C15 1.515(11) . ?
C2 C6 1.489(14) . ?
C3 C7 1.515(13) . ?
C4 C19 1.495(11) . ?
C5 C20 1.503(10) . ?
C8 C9 1.388(13) . ?
C10 C16 1.405(11) . ?
C11 C13 1.388(13) . ?
C12 C14 1.407(11) . ?
C17 C18 1.397(12) . ?

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
N7 Zn1 N9 107.8(4) . . ?
N7 Zn1 N4 108.0(3) . . ?
N9 Zn1 N4 108.1(4) . . ?
N7 Zn1 N5 109.6(4) . . ?
N9 Zn1 N5 109.1(3) . . ?
N4 Zn1 N5 114.0(4) . . ?
N10 Zn2 O1 115.5(4) . 4_576 ?
N10 Zn2 N1 111.1(4) . 1_556 ?
O1 Zn2 N1 110.8(4) 4_576 1_556 ?
N10 Zn2 N8 109.7(4) . 2_556 ?
O1 Zn2 N8 99.5(4) 4_576 2_556 ?
N1 Zn2 N8 109.5(4) 1_556 2_556 ?
O1 Zn3 N2 109.0(4) . . ?
O1 Zn3 N6 110.7(4) . 2_656 ?
N2 Zn3 N6 109.5(4) . 2_656 ?
O1 Zn3 N3 111.4(4) . . ?
N2 Zn3 N3 110.6(4) . . ?
N6 Zn3 N3 105.6(4) 2_656 . ?
C4 N1 C16 107.8(7) . . ?
C4 N1 Zn2 128.9(6) . 1_554 ?
C16 N1 Zn2 123.0(6) . 1_554 ?
C4 N2 C10 106.3(7) . . ?
C4 N2 Zn3 128.0(6) . . ?
C10 N2 Zn3 125.7(6) . . ?
C2 N3 C18 105.6(8) . . ?
C2 N3 Zn3 133.5(8) . . ?
C18 N3 Zn3 119.2(7) . . ?
C2 N4 C17 107.1(8) . . ?
C2 N4 Zn1 127.1(8) . . ?
C17 N4 Zn1 125.8(6) . . ?
C5 N5 C9 107.1(8) . . ?
C5 N5 Zn1 126.9(5) . . ?
C9 N5 Zn1 125.5(7) . . ?
C5 N6 C8 105.8(8) . . ?
C5 N6 Zn3 130.0(6) . 2_646 ?
C8 N6 Zn3 124.0(6) . 2_646 ?
C13 N7 C1 104.8(8) . . ?
C13 N7 Zn1 126.6(7) . . ?
C1 N7 Zn1 128.0(6) . . ?
C1 N8 C11 105.7(8) . . ?
C1 N8 Zn2 126.5(6) . 2_546 ?
C11 N8 Zn2 122.2(7) . 2_546 ?
C3 N9 C12 104.4(8) . . ?
C3 N9 Zn1 131.1(8) . . ?
C12 N9 Zn1 124.5(6) . . ?
C3 N10 C14 103.3(8) . . ?
C3 N10 Zn2 132.3(8) . . ?
C14 N10 Zn2 124.3(7) . . ?
Zn3 O1 Zn2 151.7(7) . 4_575 ?
N8 C1 N7 112.1(7) . . ?
N8 C1 C15 125.0(9) . . ?
N7 C1 C15 122.9(8) . . ?
N3 C2 N4 111.8(10) . . ?
N3 C2 C6 122.9(9) . . ?
N4 C2 C6 125.4(9) . . ?
N9 C3 N10 115.6(9) . . ?
N9 C3 C7 123.6(9) . . ?
N10 C3 C7 120.8(9) . . ?
N1 C4 N2 111.1(7) . . ?
N1 C4 C19 124.8(7) . . ?
N2 C4 C19 124.0(7) . . ?
N5 C5 N6 111.8(7) . . ?
N5 C5 C20 126.0(8) . . ?
N6 C5 C20 122.3(9) . . ?
N6 C8 C9 107.8(7) . . ?
N5 C9 C8 107.5(8) . . ?
C16 C10 N2 106.9(7) . . ?
N8 C11 C13 108.3(8) . . ?
N9 C12 C14 107.8(8) . . ?
N7 C13 C11 108.8(8) . . ?
N10 C14 C12 108.9(10) . . ?
N1 C16 C10 107.9(7) . . ?
C18 C17 N4 106.5(10) . . ?
C17 C18 N3 109.0(11) . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.058

# start Validation Reply Form
_vrf_PLAT029_M_A3                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.847 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_A3                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_A3                
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_M_A3                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0164 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_M_A2
_database_code_depnum_ccdc_archive 'CCDC 2063946'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3848
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14352
_diffrn_reflns_av_unetI/netI     0.1466
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.888
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measured_fraction_theta_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.759
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_point_group_measured_fraction_full 0.772
_reflns_number_total             3848
_reflns_number_gt                2845
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1239(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3848
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1780
_refine_ls_wR_factor_ref         0.4719
_refine_ls_wR_factor_gt          0.4564
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_restrained_S_all      1.541
_refine_ls_shift/su_max          0.057
_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
Zn1 Zn 0.2837(4) 0.37148(19) 0.7594(2) 0.0431(10) Uani 1 1 d . . . . .
Zn2 Zn 0.1237(4) 0.6475(2) 0.9764(3) 0.0513(12) Uani 1 1 d . . . . .
Zn3 Zn 0.3001(4) 0.6577(2) 0.4569(3) 0.0487(11) Uani 1 1 d . . . . .
N1 N 0.1972(11) 0.6133(6) 0.1326(7) 0.052(3) Uani 1 1 d D . . . .
N2 N 0.2560(11) 0.6143(5) 0.3078(7) 0.055(3) Uani 1 1 d D . . . .
N3 N 0.3339(11) 0.5505(7) 0.5581(8) 0.060(3) Uani 1 1 d D . . . .
N4 N 0.3374(11) 0.4554(6) 0.6789(7) 0.057(3) Uani 1 1 d D . . . .
N5 N 0.4096(10) 0.3115(5) 0.8891(7) 0.050(3) Uani 1 1 d D . . . .
N6 N 0.5531(11) 0.2268(7) 0.9859(7) 0.061(3) Uani 1 1 d D . . . .
N7 N 0.1842(11) 0.2756(6) 0.6561(8) 0.059(3) Uani 1 1 d D . . . .
N8 N 0.0403(10) 0.1821(5) 0.5739(7) 0.054(3) Uani 1 1 d D . . . .
N9 N 0.1881(11) 0.4457(5) 0.8060(8) 0.053(2) Uani 1 1 d D . . . .
N10 N 0.1308(10) 0.5459(6) 0.8885(8) 0.056(3) Uani 1 1 d D . . . .
O1 O 0.1820(13) 0.7339(7) 0.4556(9) 0.071(4) Uani 1 1 d . . . . .
C1 C 0.1089(10) 0.2216(6) 0.6665(7) 0.058(3) Uani 1 1 d D . . . .
C2 C 0.2726(11) 0.5040(6) 0.5911(8) 0.060(3) Uani 1 1 d D . . . .
C3 C 0.2160(10) 0.5090(5) 0.8792(7) 0.049(3) Uani 1 1 d D . . . .
C4 C 0.2157(9) 0.6655(6) 0.2169(7) 0.054(4) Uani 1 1 d D . . . .
C5 C 0.4922(10) 0.2639(7) 0.8903(7) 0.069(3) Uani 1 1 d D . . . .
C6 C 0.1477(14) 0.5080(9) 0.5363(12) 0.088(4) Uani 1 1 d D . . . .
C7 C 0.3335(14) 0.5407(9) 0.9467(11) 0.084(4) Uani 1 1 d D . . . .
C8 C 0.5040(11) 0.2506(7) 1.0459(8) 0.056(3) Uani 1 1 d D . . . .
C9 C 0.4112(12) 0.3021(8) 0.9845(8) 0.062(4) Uani 1 1 d D . . . .
C10 C 0.2615(12) 0.5262(6) 0.2782(8) 0.058(4) Uani 1 1 d D . . . .
C11 C 0.0781(13) 0.2046(9) 0.5040(9) 0.074(4) Uani 1 1 d D . . . .
C12 C 0.0744(12) 0.4391(7) 0.7623(9) 0.057(3) Uani 1 1 d D . . . .
C13 C 0.1662(12) 0.2627(8) 0.5546(8) 0.063(4) Uani 1 1 d D . . . .
C14 C 0.0385(13) 0.4997(7) 0.8135(10) 0.066(3) Uani 1 1 d D . . . .
C15 C 0.1056(14) 0.2117(8) 0.7693(9) 0.069(5) Uani 1 1 d D . . . .
C16 C 0.2246(14) 0.5262(7) 0.1688(8) 0.071(5) Uani 1 1 d D . . . .
C17 C 0.4466(13) 0.4709(8) 0.7047(10) 0.073(4) Uani 1 1 d D . . . .
C18 C 0.4431(14) 0.5291(9) 0.6272(11) 0.081(4) Uani 1 1 d D . . . .
C19 C 0.1978(15) 0.7641(7) 0.2126(10) 0.090(7) Uani 1 1 d D . . . .
C20 C 0.5185(14) 0.2500(8) 0.8005(9) 0.069(3) Uani 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 N7 2.046(10) . ?
Zn1 N9 2.048(10) . ?
Zn1 N4 2.058(9) . ?
Zn1 N5 2.048(11) . ?
Zn2 N10 2.002(9) . ?
Zn2 O1 2.021(11) 4_576 ?
Zn2 N1 2.037(10) 1_556 ?
Zn2 N8 2.068(13) 2_556 ?
Zn3 O1 1.966(13) . ?
Zn3 N2 2.030(9) . ?
Zn3 N6 2.051(12) 2_656 ?
Zn3 N3 2.059(10) . ?
N1 C4 1.356(11) . ?
N1 C16 1.385(12) . ?
N2 C4 1.380(11) . ?
N2 C10 1.395(11) . ?
N3 C2 1.333(13) . ?
N3 C18 1.383(15) . ?
N4 C2 1.356(13) . ?
N4 C17 1.375(14) . ?
N5 C5 1.326(12) . ?
N5 C9 1.362(10) . ?
N6 C5 1.341(12) . ?
N6 C8 1.362(11) . ?
N7 C13 1.368(11) . ?
N7 C1 1.368(12) . ?
N8 C1 1.345(12) . ?
N8 C11 1.367(11) . ?
N9 C3 1.327(11) . ?
N9 C12 1.377(14) . ?
N10 C3 1.351(13) . ?
N10 C14 1.393(14) . ?
C1 C15 1.500(11) . ?
C2 C6 1.505(15) . ?
C3 C7 1.506(15) . ?
C4 C19 1.489(12) . ?
C5 C20 1.503(11) . ?
C8 C9 1.385(14) . ?
C10 C16 1.401(12) . ?
C11 C13 1.378(14) . ?
C12 C14 1.391(12) . ?
C17 C18 1.393(12) . ?

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
N7 Zn1 N9 107.8(5) . . ?
N7 Zn1 N4 108.2(4) . . ?
N9 Zn1 N4 107.6(4) . . ?
N7 Zn1 N5 109.6(4) . . ?
N9 Zn1 N5 109.4(4) . . ?
N4 Zn1 N5 113.9(5) . . ?
N10 Zn2 O1 115.6(4) . 4_576 ?
N10 Zn2 N1 110.8(4) . 1_556 ?
O1 Zn2 N1 110.9(5) 4_576 1_556 ?
N10 Zn2 N8 109.6(5) . 2_556 ?
O1 Zn2 N8 99.6(5) 4_576 2_556 ?
N1 Zn2 N8 109.7(4) 1_556 2_556 ?
O1 Zn3 N2 109.9(5) . . ?
O1 Zn3 N6 110.8(5) . 2_656 ?
N2 Zn3 N6 109.2(4) . 2_656 ?
O1 Zn3 N3 111.5(4) . . ?
N2 Zn3 N3 110.4(4) . . ?
N6 Zn3 N3 105.0(5) 2_656 . ?
C4 N1 C16 107.7(8) . . ?
C4 N1 Zn2 128.4(7) . 1_554 ?
C16 N1 Zn2 123.5(7) . 1_554 ?
C4 N2 C10 106.9(7) . . ?
C4 N2 Zn3 127.1(6) . . ?
C10 N2 Zn3 126.0(7) . . ?
C2 N3 C18 105.7(10) . . ?
C2 N3 Zn3 133.2(10) . . ?
C18 N3 Zn3 119.4(8) . . ?
C2 N4 C17 108.0(9) . . ?
C2 N4 Zn1 126.6(10) . . ?
C17 N4 Zn1 125.4(7) . . ?
C5 N5 C9 108.7(9) . . ?
C5 N5 Zn1 126.2(6) . . ?
C9 N5 Zn1 124.3(8) . . ?
C5 N6 C8 106.4(10) . . ?
C5 N6 Zn3 129.3(7) . 2_646 ?
C8 N6 Zn3 124.0(7) . 2_646 ?
C13 N7 C1 105.4(9) . . ?
C13 N7 Zn1 126.2(7) . . ?
C1 N7 Zn1 127.6(6) . . ?
C1 N8 C11 106.5(10) . . ?
C1 N8 Zn2 126.1(7) . 2_546 ?
C11 N8 Zn2 121.9(9) . 2_546 ?
C3 N9 C12 104.5(9) . . ?
C3 N9 Zn1 130.8(10) . . ?
C12 N9 Zn1 124.7(7) . . ?
C3 N10 C14 103.3(9) . . ?
C3 N10 Zn2 132.2(9) . . ?
C14 N10 Zn2 124.4(8) . . ?
Zn3 O1 Zn2 152.2(8) . 4_575 ?
N8 C1 N7 111.2(8) . . ?
N8 C1 C15 126.4(10) . . ?
N7 C1 C15 122.4(9) . . ?
N3 C2 N4 111.3(12) . . ?
N3 C2 C6 122.7(10) . . ?
N4 C2 C6 126.0(10) . . ?
N9 C3 N10 115.4(11) . . ?
N9 C3 C7 123.5(10) . . ?
N10 C3 C7 121.0(10) . . ?
N1 C4 N2 110.1(8) . . ?
N1 C4 C19 125.0(8) . . ?
N2 C4 C19 124.9(8) . . ?
N5 C5 N6 110.4(8) . . ?
N5 C5 C20 127.4(9) . . ?
N6 C5 C20 122.1(10) . . ?
N6 C8 C9 108.7(8) . . ?
N5 C9 C8 105.7(9) . . ?
C16 C10 N2 107.3(8) . . ?
N8 C11 C13 107.9(9) . . ?
N9 C12 C14 108.5(10) . . ?
N7 C13 C11 108.7(9) . . ?
N10 C14 C12 108.2(11) . . ?
N1 C16 C10 108.0(8) . . ?
C18 C17 N4 105.4(12) . . ?
C17 C18 N3 109.5(12) . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.051

# start Validation Reply Form
_vrf_PLAT029_M_A2                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.772 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_A2                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_A2                
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_M_A2                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0184 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_C
_database_code_depnum_ccdc_archive 'CCDC 2063948'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2138
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7456
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.773
_diffrn_reflns_theta_full        0.773
_diffrn_measured_fraction_theta_max 0.637
_diffrn_measured_fraction_theta_full 0.637
_diffrn_reflns_Laue_measured_fraction_max 0.637
_diffrn_reflns_Laue_measured_fraction_full 0.637
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_point_group_measured_fraction_full 0.637
_reflns_number_total             2138
_reflns_number_gt                1409
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       603(23)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2138
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1502
_refine_ls_wR_factor_ref         0.4266
_refine_ls_wR_factor_gt          0.4058
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_restrained_S_all      1.405
_refine_ls_shift/su_max          0.004
_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
Zn1 Zn 0.2815(6) 0.3721(2) 0.7577(4) 0.073(2) Uani 1 1 d . . . . .
Zn2 Zn 0.1258(7) 0.6475(3) 0.9780(4) 0.078(3) Uani 1 1 d . . . . .
Zn3 Zn 0.3007(7) 0.6581(3) 0.4565(4) 0.079(3) Uani 1 1 d . . . . .
N1 N 0.2003(16) 0.6134(7) 0.1344(10) 0.077(7) Uani 1 1 d D . . . .
N2 N 0.2551(16) 0.6153(7) 0.3065(10) 0.070(6) Uani 1 1 d D . . . .
N3 N 0.3348(17) 0.5521(9) 0.5586(13) 0.084(5) Uani 1 1 d D . . . .
N4 N 0.3333(16) 0.4543(8) 0.6766(11) 0.076(5) Uani 1 1 d D . . . .
N5 N 0.4059(16) 0.3137(8) 0.8878(10) 0.087(5) Uani 1 1 d D . . . .
N6 N 0.5508(16) 0.2269(8) 0.9848(10) 0.086(5) Uani 1 1 d D . . . .
N7 N 0.1794(16) 0.2768(7) 0.6529(11) 0.086(5) Uani 1 1 d D . . . .
N8 N 0.0370(15) 0.1823(7) 0.5714(10) 0.082(5) Uani 1 1 d D . . . .
N9 N 0.1864(18) 0.4456(7) 0.8038(12) 0.080(5) Uani 1 1 d D . . . .
N10 N 0.1324(14) 0.5446(8) 0.8880(10) 0.077(5) Uani 1 1 d D . . . .
O1 O 0.1825(19) 0.7337(7) 0.4559(13) 0.092(6) Uani 1 1 d . . . . .
C1 C 0.1059(13) 0.2226(7) 0.6655(10) 0.082(6) Uani 1 1 d D . . . .
C2 C 0.2719(17) 0.5057(7) 0.5903(11) 0.078(5) Uani 1 1 d D . . . .
C3 C 0.2176(16) 0.5091(7) 0.8794(11) 0.080(5) Uani 1 1 d D . . . .
C4 C 0.2157(12) 0.6655(7) 0.2175(9) 0.075(7) Uani 1 1 d D . . . .
C5 C 0.4900(13) 0.2640(8) 0.8896(10) 0.102(6) Uani 1 1 d D . . . .
C6 C 0.148(2) 0.5087(11) 0.5362(14) 0.105(7) Uani 1 1 d D . . . .
C7 C 0.3350(19) 0.5391(9) 0.9469(14) 0.106(6) Uani 1 1 d D . . . .
C8 C 0.5008(17) 0.2475(9) 1.0456(12) 0.099(7) Uani 1 1 d D . . . .
C9 C 0.4142(17) 0.3014(9) 0.9870(12) 0.091(6) Uani 1 1 d D . . . .
C10 C 0.256(2) 0.5278(8) 0.2767(12) 0.105(10) Uani 1 1 d D . . . .
C11 C 0.0791(17) 0.2038(9) 0.5039(13) 0.095(7) Uani 1 1 d D . . . .
C12 C 0.0731(19) 0.4402(9) 0.7592(14) 0.089(5) Uani 1 1 d D . . . .
C13 C 0.1629(18) 0.2646(10) 0.5526(12) 0.098(7) Uani 1 1 d D . . . .
C14 C 0.0417(18) 0.4994(9) 0.8140(14) 0.100(6) Uani 1 1 d D . . . .
C15 C 0.1018(19) 0.2121(10) 0.7673(12) 0.098(9) Uani 1 1 d D . . . .
C16 C 0.225(2) 0.5257(8) 0.1691(12) 0.109(10) Uani 1 1 d D . . . .
C17 C 0.4428(19) 0.4708(9) 0.7025(13) 0.093(6) Uani 1 1 d D . . . .
C18 C 0.443(2) 0.5309(10) 0.6285(14) 0.096(6) Uani 1 1 d D . . . .
C19 C 0.1983(19) 0.7652(8) 0.2133(14) 0.110(10) Uani 1 1 d D . . . .
C20 C 0.517(2) 0.2521(10) 0.7985(13) 0.102(6) Uani 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 N7 2.061(15) . ?
Zn1 N9 2.033(15) . ?
Zn1 N4 2.031(13) . ?
Zn1 N5 2.031(17) . ?
Zn2 N10 2.035(12) . ?
Zn2 O1 2.019(13) 4_576 ?
Zn2 N1 2.039(14) 1_556 ?
Zn2 N8 2.056(18) 2_556 ?
Zn3 O1 1.965(18) . ?
Zn3 N2 2.036(12) . ?
Zn3 N6 2.066(18) 2_656 ?
Zn3 N3 2.053(14) . ?
N1 C4 1.351(13) . ?
N1 C16 1.385(14) . ?
N2 C4 1.353(14) . ?
N2 C10 1.377(13) . ?
N3 C2 1.339(15) . ?
N3 C18 1.377(18) . ?
N4 C2 1.356(16) . ?
N4 C17 1.384(17) . ?
N5 C5 1.358(15) . ?
N5 C9 1.382(13) . ?
N6 C5 1.335(15) . ?
N6 C8 1.371(13) . ?
N7 C13 1.355(14) . ?
N7 C1 1.365(14) . ?
N8 C1 1.365(15) . ?
N8 C11 1.375(13) . ?
N9 C3 1.348(14) . ?
N9 C12 1.369(17) . ?
N10 C3 1.335(16) . ?
N10 C14 1.368(18) . ?
C1 C15 1.494(13) . ?
C2 C6 1.488(17) . ?
C3 C7 1.498(18) . ?
C4 C19 1.505(13) . ?
C5 C20 1.525(13) . ?
C8 C9 1.346(17) . ?
C10 C16 1.392(15) . ?
C11 C13 1.367(17) . ?
C12 C14 1.378(14) . ?
C17 C18 1.389(14) . ?

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
N7 Zn1 N9 107.0(7) . . ?
N7 Zn1 N4 107.4(6) . . ?
N9 Zn1 N4 107.9(5) . . ?
N7 Zn1 N5 110.9(6) . . ?
N9 Zn1 N5 108.7(6) . . ?
N4 Zn1 N5 114.6(8) . . ?
N10 Zn2 O1 115.5(5) . 4_576 ?
N10 Zn2 N1 111.0(5) . 1_556 ?
O1 Zn2 N1 111.2(7) 4_576 1_556 ?
N10 Zn2 N8 109.7(7) . 2_556 ?
O1 Zn2 N8 99.0(7) 4_576 2_556 ?
N1 Zn2 N8 109.8(6) 1_556 2_556 ?
O1 Zn3 N2 109.5(8) . . ?
O1 Zn3 N6 111.3(7) . 2_656 ?
N2 Zn3 N6 109.7(6) . 2_656 ?
O1 Zn3 N3 110.8(6) . . ?
N2 Zn3 N3 111.2(5) . . ?
N6 Zn3 N3 104.2(8) 2_656 . ?
C4 N1 C16 108.6(10) . . ?
C4 N1 Zn2 127.7(9) . 1_554 ?
C16 N1 Zn2 122.7(9) . 1_554 ?
C4 N2 C10 107.0(10) . . ?
C4 N2 Zn3 127.3(8) . . ?
C10 N2 Zn3 125.7(9) . . ?
C2 N3 C18 106.0(14) . . ?
C2 N3 Zn3 132.4(14) . . ?
C18 N3 Zn3 120.0(11) . . ?
C2 N4 C17 105.5(13) . . ?
C2 N4 Zn1 129.1(13) . . ?
C17 N4 Zn1 125.4(11) . . ?
C5 N5 C9 104.4(12) . . ?
C5 N5 Zn1 125.9(8) . . ?
C9 N5 Zn1 128.8(12) . . ?
C5 N6 C8 107.4(14) . . ?
C5 N6 Zn3 129.7(9) . 2_646 ?
C8 N6 Zn3 122.8(11) . 2_646 ?
C13 N7 C1 107.1(12) . . ?
C13 N7 Zn1 125.5(10) . . ?
C1 N7 Zn1 126.9(8) . . ?
C1 N8 C11 105.5(13) . . ?
C1 N8 Zn2 125.5(8) . 2_546 ?
C11 N8 Zn2 124.0(12) . 2_546 ?
C3 N9 C12 106.0(14) . . ?
C3 N9 Zn1 129.2(15) . . ?
C12 N9 Zn1 124.8(10) . . ?
C3 N10 C14 104.1(13) . . ?
C3 N10 Zn2 131.2(13) . . ?
C14 N10 Zn2 124.6(11) . . ?
Zn3 O1 Zn2 151.4(11) . 4_575 ?
N8 C1 N7 109.8(10) . . ?
N8 C1 C15 126.2(13) . . ?
N7 C1 C15 124.0(12) . . ?
N3 C2 N4 112.5(16) . . ?
N3 C2 C6 124.0(13) . . ?
N4 C2 C6 123.5(13) . . ?
N9 C3 N10 113.2(17) . . ?
N9 C3 C7 124.4(15) . . ?
N10 C3 C7 122.4(13) . . ?
N1 C4 N2 109.7(10) . . ?
N1 C4 C19 125.3(10) . . ?
N2 C4 C19 124.9(10) . . ?
N5 C5 N6 111.0(11) . . ?
N5 C5 C20 126.3(13) . . ?
N6 C5 C20 122.6(14) . . ?
N6 C8 C9 107.0(12) . . ?
N5 C9 C8 110.0(12) . . ?
C16 C10 N2 108.8(10) . . ?
N8 C11 C13 108.9(13) . . ?
N9 C12 C14 106.5(15) . . ?
N7 C13 C11 108.1(12) . . ?
N10 C14 C12 110.2(17) . . ?
N1 C16 C10 105.7(10) . . ?
C18 C17 N4 107.7(17) . . ?
C17 C18 N3 108.3(18) . . ?

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.101
_refine_diff_density_rms         0.032

# start Validation Reply Form
_vrf_THETM01_M_C                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is weakly diffracted with a resolution of 0.93 angstrom.
;
_vrf_PLAT029_M_C                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.637 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_C                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT341_M_C                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0276 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_A1
_database_code_depnum_ccdc_archive 'CCDC 2063945'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3615
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9224
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.885
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measured_fraction_theta_full 0.728
_diffrn_reflns_Laue_measured_fraction_max 0.720
_diffrn_reflns_Laue_measured_fraction_full 0.728
_diffrn_reflns_point_group_measured_fraction_max 0.720
_diffrn_reflns_point_group_measured_fraction_full 0.728
_reflns_number_total             3615
_reflns_number_gt                2420
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       973(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1792
_refine_ls_wR_factor_ref         0.4763
_refine_ls_wR_factor_gt          0.4562
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_restrained_S_all      1.485
_refine_ls_shift/su_max          0.028
_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
Zn1 Zn 0.2840(4) 0.3715(2) 0.7595(3) 0.0424(11) Uani 1 1 d . . . . .
Zn2 Zn 0.1234(4) 0.6474(2) 0.9764(3) 0.0508(12) Uani 1 1 d . . . . .
Zn3 Zn 0.2994(4) 0.6584(2) 0.4566(3) 0.0487(12) Uani 1 1 d . . . . .
N1 N 0.1966(11) 0.6134(6) 0.1319(8) 0.046(3) Uani 1 1 d D . . . .
N2 N 0.2557(11) 0.6150(6) 0.3074(8) 0.053(3) Uani 1 1 d D . . . .
N3 N 0.3346(12) 0.5515(7) 0.5592(10) 0.061(3) Uani 1 1 d D . . . .
N4 N 0.3381(11) 0.4550(7) 0.6790(8) 0.057(3) Uani 1 1 d D . . . .
N5 N 0.4083(10) 0.3120(6) 0.8884(7) 0.049(3) Uani 1 1 d D . . . .
N6 N 0.5516(13) 0.2263(7) 0.9849(8) 0.070(4) Uani 1 1 d D . . . .
N7 N 0.1851(12) 0.2745(7) 0.6564(8) 0.060(3) Uani 1 1 d D . . . .
N8 N 0.0393(11) 0.1827(6) 0.5731(8) 0.053(3) Uani 1 1 d D . . . .
N9 N 0.1881(11) 0.4456(6) 0.8057(8) 0.049(3) Uani 1 1 d D . . . .
N10 N 0.1310(10) 0.5445(7) 0.8890(8) 0.054(3) Uani 1 1 d D . . . .
O1 O 0.1816(14) 0.7336(8) 0.4562(10) 0.075(4) Uani 1 1 d . . . . .
C1 C 0.1086(10) 0.2212(6) 0.6653(8) 0.059(4) Uani 1 1 d D . . . .
C2 C 0.2733(12) 0.5036(7) 0.5911(8) 0.059(3) Uani 1 1 d D . . . .
C3 C 0.2169(10) 0.5077(6) 0.8808(8) 0.048(3) Uani 1 1 d D . . . .
C4 C 0.2158(10) 0.6660(6) 0.2169(7) 0.054(4) Uani 1 1 d D . . . .
C5 C 0.4912(11) 0.2633(7) 0.8902(8) 0.067(3) Uani 1 1 d D . . . .
C6 C 0.1482(15) 0.5058(10) 0.5369(13) 0.094(5) Uani 1 1 d D . . . .
C7 C 0.3354(14) 0.5367(9) 0.9485(12) 0.077(4) Uani 1 1 d D . . . .
C8 C 0.5026(12) 0.2498(8) 1.0448(9) 0.056(4) Uani 1 1 d D . . . .
C9 C 0.4119(12) 0.3025(8) 0.9851(9) 0.057(4) Uani 1 1 d D . . . .
C10 C 0.2616(14) 0.5269(7) 0.2781(9) 0.068(5) Uani 1 1 d D . . . .
C11 C 0.0771(14) 0.2055(9) 0.5041(10) 0.075(5) Uani 1 1 d D . . . .
C12 C 0.0744(13) 0.4403(8) 0.7621(10) 0.062(3) Uani 1 1 d D . . . .
C13 C 0.1658(12) 0.2638(8) 0.5541(9) 0.061(4) Uani 1 1 d D . . . .
C14 C 0.0386(13) 0.4987(8) 0.8146(10) 0.064(3) Uani 1 1 d D . . . .
C15 C 0.1078(16) 0.2106(9) 0.7699(10) 0.078(6) Uani 1 1 d D . . . .
C16 C 0.2243(14) 0.5262(7) 0.1690(9) 0.068(5) Uani 1 1 d D . . . .
C17 C 0.4472(14) 0.4711(8) 0.7051(11) 0.073(4) Uani 1 1 d D . . . .
C18 C 0.4435(15) 0.5289(10) 0.6273(12) 0.085(5) Uani 1 1 d D . . . .
C19 C 0.1986(15) 0.7648(8) 0.2134(11) 0.090(7) Uani 1 1 d D . . . .
C20 C 0.5176(14) 0.2489(9) 0.7994(10) 0.067(3) Uani 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 N7 2.053(11) . ?
Zn1 N9 2.047(10) . ?
Zn1 N4 2.056(10) . ?
Zn1 N5 2.030(12) . ?
Zn2 N10 2.015(10) . ?
Zn2 O1 2.022(12) 4_576 ?
Zn2 N1 2.027(10) 1_556 ?
Zn2 N8 2.057(13) 2_556 ?
Zn3 O1 1.960(14) . ?
Zn3 N2 2.034(9) . ?
Zn3 N6 2.064(13) 2_656 ?
Zn3 N3 2.066(11) . ?
N1 C4 1.366(11) . ?
N1 C16 1.390(12) . ?
N2 C4 1.374(11) . ?
N2 C10 1.396(12) . ?
N3 C2 1.334(13) . ?
N3 C18 1.382(16) . ?
N4 C2 1.358(13) . ?
N4 C17 1.375(15) . ?
N5 C5 1.336(13) . ?
N5 C9 1.367(11) . ?
N6 C5 1.330(13) . ?
N6 C8 1.359(11) . ?
N7 C13 1.369(11) . ?
N7 C1 1.366(12) . ?
N8 C1 1.337(13) . ?
N8 C11 1.357(12) . ?
N9 C3 1.332(11) . ?
N9 C12 1.375(14) . ?
N10 C3 1.350(13) . ?
N10 C14 1.387(15) . ?
C1 C15 1.511(11) . ?
C2 C6 1.507(16) . ?
C3 C7 1.505(15) . ?
C4 C19 1.491(13) . ?
C5 C20 1.519(11) . ?
C8 C9 1.373(14) . ?
C10 C16 1.395(13) . ?
C11 C13 1.385(14) . ?
C12 C14 1.383(13) . ?
C17 C18 1.390(13) . ?

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
N7 Zn1 N9 108.0(5) . . ?
N7 Zn1 N4 108.3(4) . . ?
N9 Zn1 N4 107.9(4) . . ?
N7 Zn1 N5 109.1(5) . . ?
N9 Zn1 N5 109.3(4) . . ?
N4 Zn1 N5 114.0(5) . . ?
N10 Zn2 O1 116.3(5) . 4_576 ?
N10 Zn2 N1 110.3(4) . 1_556 ?
O1 Zn2 N1 110.7(5) 4_576 1_556 ?
N10 Zn2 N8 110.2(5) . 2_556 ?
O1 Zn2 N8 99.1(6) 4_576 2_556 ?
N1 Zn2 N8 109.6(4) 1_556 2_556 ?
O1 Zn3 N2 110.2(6) . . ?
O1 Zn3 N6 111.7(6) . 2_656 ?
N2 Zn3 N6 109.0(4) . 2_656 ?
O1 Zn3 N3 111.1(5) . . ?
N2 Zn3 N3 110.8(4) . . ?
N6 Zn3 N3 103.7(6) 2_656 . ?
C4 N1 C16 107.2(8) . . ?
C4 N1 Zn2 128.4(7) . 1_554 ?
C16 N1 Zn2 124.0(7) . 1_554 ?
C4 N2 C10 107.1(8) . . ?
C4 N2 Zn3 127.1(7) . . ?
C10 N2 Zn3 125.9(7) . . ?
C2 N3 C18 105.5(11) . . ?
C2 N3 Zn3 133.2(11) . . ?
C18 N3 Zn3 120.1(9) . . ?
C2 N4 C17 107.8(10) . . ?
C2 N4 Zn1 126.5(10) . . ?
C17 N4 Zn1 125.7(8) . . ?
C5 N5 C9 107.4(9) . . ?
C5 N5 Zn1 126.4(6) . . ?
C9 N5 Zn1 125.5(8) . . ?
C5 N6 C8 106.4(11) . . ?
C5 N6 Zn3 129.5(7) . 2_646 ?
C8 N6 Zn3 123.8(9) . 2_646 ?
C13 N7 C1 105.1(9) . . ?
C13 N7 Zn1 125.4(7) . . ?
C1 N7 Zn1 128.1(6) . . ?
C1 N8 C11 106.0(10) . . ?
C1 N8 Zn2 126.7(7) . 2_546 ?
C11 N8 Zn2 122.3(10) . 2_546 ?
C3 N9 C12 104.2(10) . . ?
C3 N9 Zn1 130.3(10) . . ?
C12 N9 Zn1 125.4(7) . . ?
C3 N10 C14 104.2(10) . . ?
C3 N10 Zn2 131.7(10) . . ?
C14 N10 Zn2 123.9(8) . . ?
Zn3 O1 Zn2 151.7(9) . 4_575 ?
N8 C1 N7 112.1(9) . . ?
N8 C1 C15 126.8(10) . . ?
N7 C1 C15 121.1(10) . . ?
N3 C2 N4 111.4(12) . . ?
N3 C2 C6 123.6(11) . . ?
N4 C2 C6 124.9(11) . . ?
N9 C3 N10 114.6(12) . . ?
N9 C3 C7 122.6(10) . . ?
N10 C3 C7 122.8(10) . . ?
N1 C4 N2 110.2(8) . . ?
N1 C4 C19 125.4(8) . . ?
N2 C4 C19 124.4(9) . . ?
N5 C5 N6 111.0(8) . . ?
N5 C5 C20 127.1(10) . . ?
N6 C5 C20 122.0(10) . . ?
N6 C8 C9 108.9(9) . . ?
N5 C9 C8 106.3(9) . . ?
C16 C10 N2 107.5(9) . . ?
N8 C11 C13 108.7(10) . . ?
N9 C12 C14 109.3(11) . . ?
N7 C13 C11 107.9(9) . . ?
N10 C14 C12 107.5(12) . . ?
N1 C16 C10 108.1(9) . . ?
C18 C17 N4 105.5(12) . . ?
C17 C18 N3 109.6(13) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_PLAT029_M_A1                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.728 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_A1                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_A1                
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_M_A1                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0201 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_B
_database_code_depnum_ccdc_archive 'CCDC 2063951'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4859
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16354
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.922
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.856
_reflns_number_total             4859
_reflns_number_gt                3263
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1477(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2114
_refine_ls_R_factor_gt           0.1815
_refine_ls_wR_factor_ref         0.4718
_refine_ls_wR_factor_gt          0.4467
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_restrained_S_all      1.442
_refine_ls_shift/su_max          0.031
_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
Zn1 Zn 0.2841(2) 0.37194(15) 0.75918(19) 0.0517(7) Uani 1 1 d . . . . .
Zn2 Zn 0.1233(3) 0.64748(17) 0.9764(2) 0.0598(8) Uani 1 1 d . . . . .
Zn3 Zn 0.3007(3) 0.65744(18) 0.4577(2) 0.0588(8) Uani 1 1 d . . . . .
N1 N 0.1984(8) 0.6130(5) 0.1336(6) 0.0606(19) Uani 1 1 d D . . . .
N2 N 0.2564(8) 0.6159(5) 0.3084(6) 0.066(2) Uani 1 1 d D . . . .
N3 N 0.3348(8) 0.5524(5) 0.5578(7) 0.071(2) Uani 1 1 d D . . . .
N4 N 0.3369(8) 0.4541(5) 0.6779(6) 0.0636(19) Uani 1 1 d D . . . .
N5 N 0.4092(7) 0.3116(5) 0.8880(5) 0.0550(17) Uani 1 1 d D . . . .
N6 N 0.5568(8) 0.2277(5) 0.9880(6) 0.066(2) Uani 1 1 d D . . . .
N7 N 0.1851(8) 0.2761(5) 0.6579(6) 0.0617(19) Uani 1 1 d D . . . .
N8 N 0.0409(8) 0.1825(5) 0.5739(6) 0.066(2) Uani 1 1 d D . . . .
N9 N 0.1891(7) 0.4450(4) 0.8071(6) 0.0592(18) Uani 1 1 d D . . . .
N10 N 0.1310(7) 0.5470(5) 0.8872(6) 0.064(2) Uani 1 1 d D . . . .
O1 O 0.1777(10) 0.7338(6) 0.4532(8) 0.082(3) Uani 1 1 d . . . . .
C1 C 0.1096(7) 0.2224(5) 0.6657(6) 0.057(2) Uani 1 1 d D . . . .
C2 C 0.2737(8) 0.5048(5) 0.5914(6) 0.063(2) Uani 1 1 d D . . . .
C3 C 0.2191(7) 0.5107(5) 0.8813(6) 0.0557(19) Uani 1 1 d D . . . .
C4 C 0.2156(7) 0.6652(5) 0.2171(6) 0.060(2) Uani 1 1 d D . . . .
C5 C 0.4934(8) 0.2647(6) 0.8920(7) 0.082(3) Uani 1 1 d D . . . .
C6 C 0.1497(9) 0.5085(7) 0.5408(9) 0.090(4) Uani 1 1 d D . . . .
C7 C 0.3376(10) 0.5396(7) 0.9488(10) 0.096(4) Uani 1 1 d D . . . .
C8 C 0.5026(10) 0.2501(6) 1.0455(7) 0.074(3) Uani 1 1 d D . . . .
C9 C 0.4108(9) 0.3023(6) 0.9834(7) 0.071(3) Uani 1 1 d D . . . .
C10 C 0.2622(9) 0.5276(5) 0.2781(7) 0.064(2) Uani 1 1 d D . . . .
C11 C 0.0792(10) 0.2053(7) 0.5042(8) 0.082(3) Uani 1 1 d D . . . .
C12 C 0.0740(8) 0.4387(6) 0.7627(7) 0.069(2) Uani 1 1 d D . . . .
C13 C 0.1674(10) 0.2626(6) 0.5555(7) 0.075(3) Uani 1 1 d D . . . .
C14 C 0.0401(9) 0.5001(6) 0.8133(8) 0.071(2) Uani 1 1 d D . . . .
C15 C 0.1004(12) 0.2117(7) 0.7658(8) 0.087(4) Uani 1 1 d D . . . .
C16 C 0.2243(9) 0.5264(6) 0.1678(7) 0.069(3) Uani 1 1 d D . . . .
C17 C 0.4457(10) 0.4699(7) 0.7036(10) 0.088(3) Uani 1 1 d D . . . .
C18 C 0.4438(10) 0.5280(7) 0.6261(9) 0.087(3) Uani 1 1 d D . . . .
C19 C 0.1961(11) 0.7653(6) 0.2129(8) 0.082(4) Uani 1 1 d D . . . .
C20 C 0.5194(11) 0.2521(7) 0.8027(8) 0.082(3) Uani 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 N7 2.032(8) . ?
Zn1 N9 2.045(8) . ?
Zn1 N4 2.042(8) . ?
Zn1 N5 2.039(8) . ?
Zn2 N10 2.005(8) . ?
Zn2 O1 2.010(9) 4_576 ?
Zn2 N1 2.049(8) 1_556 ?
Zn2 N8 2.071(10) 2_556 ?
Zn3 O1 2.006(10) . ?
Zn3 N2 2.024(8) . ?
Zn3 N6 2.016(9) 2_656 ?
Zn3 N3 2.024(8) . ?
N1 C4 1.351(9) . ?
N1 C16 1.370(10) . ?
N2 C4 1.369(10) . ?
N2 C10 1.402(10) . ?
N3 C2 1.346(11) . ?
N3 C18 1.390(13) . ?
N4 C2 1.358(10) . ?
N4 C17 1.372(12) . ?
N5 C5 1.324(10) . ?
N5 C9 1.362(9) . ?
N6 C5 1.349(10) . ?
N6 C8 1.383(10) . ?
N7 C13 1.383(10) . ?
N7 C1 1.352(11) . ?
N8 C1 1.341(10) . ?
N8 C11 1.369(10) . ?
N9 C3 1.360(9) . ?
N9 C12 1.392(12) . ?
N10 C3 1.358(10) . ?
N10 C14 1.382(12) . ?
C1 C15 1.503(11) . ?
C2 C6 1.496(13) . ?
C3 C7 1.504(12) . ?
C4 C19 1.514(10) . ?
C5 C20 1.491(10) . ?
C8 C9 1.385(12) . ?
C10 C16 1.410(11) . ?
C11 C13 1.374(12) . ?
C12 C14 1.376(11) . ?
C17 C18 1.398(12) . ?

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
N7 Zn1 N9 107.6(4) . . ?
N7 Zn1 N4 108.2(3) . . ?
N9 Zn1 N4 108.7(3) . . ?
N7 Zn1 N5 109.0(3) . . ?
N9 Zn1 N5 109.0(3) . . ?
N4 Zn1 N5 114.2(4) . . ?
N10 Zn2 O1 114.8(4) . 4_576 ?
N10 Zn2 N1 111.2(3) . 1_556 ?
O1 Zn2 N1 111.7(4) 4_576 1_556 ?
N10 Zn2 N8 109.9(4) . 2_556 ?
O1 Zn2 N8 98.3(4) 4_576 2_556 ?
N1 Zn2 N8 110.1(3) 1_556 2_556 ?
O1 Zn3 N2 108.1(4) . . ?
O1 Zn3 N6 110.9(4) . 2_656 ?
N2 Zn3 N6 108.7(4) . 2_656 ?
O1 Zn3 N3 111.9(4) . . ?
N2 Zn3 N3 111.3(3) . . ?
N6 Zn3 N3 105.8(4) 2_656 . ?
C4 N1 C16 108.8(7) . . ?
C4 N1 Zn2 127.9(6) . 1_554 ?
C16 N1 Zn2 122.7(6) . 1_554 ?
C4 N2 C10 105.5(7) . . ?
C4 N2 Zn3 128.9(6) . . ?
C10 N2 Zn3 125.6(6) . . ?
C2 N3 C18 104.3(8) . . ?
C2 N3 Zn3 133.4(8) . . ?
C18 N3 Zn3 121.0(7) . . ?
C2 N4 C17 106.9(8) . . ?
C2 N4 Zn1 127.7(7) . . ?
C17 N4 Zn1 125.4(6) . . ?
C5 N5 C9 107.5(7) . . ?
C5 N5 Zn1 127.8(6) . . ?
C9 N5 Zn1 124.2(6) . . ?
C5 N6 C8 103.9(8) . . ?
C5 N6 Zn3 130.2(6) . 2_646 ?
C8 N6 Zn3 125.9(6) . 2_646 ?
C13 N7 C1 104.0(7) . . ?
C13 N7 Zn1 125.7(6) . . ?
C1 N7 Zn1 129.4(6) . . ?
C1 N8 C11 105.8(8) . . ?
C1 N8 Zn2 126.5(6) . 2_546 ?
C11 N8 Zn2 122.2(7) . 2_546 ?
C3 N9 C12 105.3(7) . . ?
C3 N9 Zn1 129.9(7) . . ?
C12 N9 Zn1 124.7(5) . . ?
C3 N10 C14 104.6(7) . . ?
C3 N10 Zn2 130.8(7) . . ?
C14 N10 Zn2 124.6(7) . . ?
Zn3 O1 Zn2 150.0(6) . 4_575 ?
N8 C1 N7 113.0(7) . . ?
N8 C1 C15 123.5(8) . . ?
N7 C1 C15 123.4(8) . . ?
N3 C2 N4 112.7(9) . . ?
N3 C2 C6 123.9(8) . . ?
N4 C2 C6 123.3(8) . . ?
N9 C3 N10 112.8(8) . . ?
N9 C3 C7 123.0(8) . . ?
N10 C3 C7 124.2(8) . . ?
N1 C4 N2 110.9(7) . . ?
N1 C4 C19 125.5(7) . . ?
N2 C4 C19 123.6(7) . . ?
N5 C5 N6 112.8(7) . . ?
N5 C5 C20 125.7(8) . . ?
N6 C5 C20 121.5(8) . . ?
N6 C8 C9 109.3(7) . . ?
N5 C9 C8 106.4(7) . . ?
C16 C10 N2 108.3(7) . . ?
N8 C11 C13 107.9(8) . . ?
N9 C12 C14 107.6(8) . . ?
N7 C13 C11 109.1(8) . . ?
N10 C14 C12 109.7(9) . . ?
N1 C16 C10 106.5(7) . . ?
C18 C17 N4 106.4(9) . . ?
C17 C18 N3 109.6(9) . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.053

# start Validation Reply Form
_vrf_PLAT029_M_B                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.856 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_B                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_B                 
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_M_B                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0154 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_ABC
_database_code_depnum_ccdc_archive 'CCDC 2063952'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5093
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43219
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_av_R_equivalents  0.1679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.922
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             5093
_reflns_number_gt                3933
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1169(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.1726
_refine_ls_wR_factor_ref         0.4749
_refine_ls_wR_factor_gt          0.4634
_refine_ls_goodness_of_fit_ref   1.719
_refine_ls_restrained_S_all      1.675
_refine_ls_shift/su_max          0.043
_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
Zn1 Zn 0.2839(2) 0.37181(14) 0.75935(18) 0.0509(7) Uani 1 1 d . . . . .
Zn2 Zn 0.1233(3) 0.64765(17) 0.9761(2) 0.0597(8) Uani 1 1 d . . . . .
Zn3 Zn 0.3005(3) 0.65727(17) 0.4573(2) 0.0581(8) Uani 1 1 d . . . . .
N1 N 0.1973(8) 0.6133(5) 0.1329(6) 0.065(2) Uani 1 1 d D . . . .
N2 N 0.2558(8) 0.6152(4) 0.3078(6) 0.065(2) Uani 1 1 d D . . . .
N3 N 0.3347(8) 0.5506(5) 0.5579(6) 0.071(2) Uani 1 1 d D . . . .
N4 N 0.3368(8) 0.4546(5) 0.6786(6) 0.0632(19) Uani 1 1 d D . . . .
N5 N 0.4088(7) 0.3118(5) 0.8886(5) 0.0578(18) Uani 1 1 d D . . . .
N6 N 0.5555(8) 0.2273(5) 0.9871(5) 0.065(2) Uani 1 1 d D . . . .
N7 N 0.1853(8) 0.2764(5) 0.6573(6) 0.063(2) Uani 1 1 d D . . . .
N8 N 0.0401(8) 0.1820(5) 0.5741(5) 0.065(2) Uani 1 1 d D . . . .
N9 N 0.1895(7) 0.4448(4) 0.8069(6) 0.0584(17) Uani 1 1 d D . . . .
N10 N 0.1317(8) 0.5465(5) 0.8882(6) 0.0640(19) Uani 1 1 d D . . . .
O1 O 0.1789(9) 0.7339(5) 0.4536(7) 0.076(2) Uani 1 1 d . . . . .
C1 C 0.1095(8) 0.2220(5) 0.6673(6) 0.061(2) Uani 1 1 d D . . . .
C2 C 0.2732(8) 0.5047(5) 0.5911(6) 0.061(2) Uani 1 1 d D . . . .
C3 C 0.2181(7) 0.5098(4) 0.8803(6) 0.0567(19) Uani 1 1 d D . . . .
C4 C 0.2156(7) 0.6652(5) 0.2169(6) 0.061(2) Uani 1 1 d D . . . .
C5 C 0.4930(8) 0.2650(6) 0.8906(6) 0.084(3) Uani 1 1 d D . . . .
C6 C 0.1488(9) 0.5086(7) 0.5382(8) 0.087(3) Uani 1 1 d D . . . .
C7 C 0.3358(10) 0.5405(7) 0.9468(9) 0.091(3) Uani 1 1 d D . . . .
C8 C 0.5029(9) 0.2501(6) 1.0457(6) 0.072(3) Uani 1 1 d D . . . .
C9 C 0.4107(10) 0.3024(6) 0.9835(7) 0.073(3) Uani 1 1 d D . . . .
C10 C 0.2619(9) 0.5268(5) 0.2786(6) 0.066(3) Uani 1 1 d D . . . .
C11 C 0.0785(10) 0.2044(6) 0.5040(7) 0.076(3) Uani 1 1 d D . . . .
C12 C 0.0746(8) 0.4386(6) 0.7618(7) 0.066(2) Uani 1 1 d D . . . .
C13 C 0.1665(10) 0.2628(6) 0.5549(7) 0.074(3) Uani 1 1 d D . . . .
C14 C 0.0404(9) 0.5003(6) 0.8140(7) 0.072(2) Uani 1 1 d D . . . .
C15 C 0.1036(11) 0.2118(6) 0.7688(7) 0.083(4) Uani 1 1 d D . . . .
C16 C 0.2241(10) 0.5265(6) 0.1680(6) 0.076(3) Uani 1 1 d D . . . .
C17 C 0.4454(10) 0.4701(6) 0.7033(9) 0.081(3) Uani 1 1 d D . . . .
C18 C 0.4434(10) 0.5287(8) 0.6276(9) 0.091(3) Uani 1 1 d D . . . .
C19 C 0.1972(11) 0.7649(5) 0.2132(8) 0.080(3) Uani 1 1 d D . . . .
C20 C 0.5189(11) 0.2530(7) 0.8009(7) 0.084(3) Uani 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 N7 2.030(8) . ?
Zn1 N9 2.034(8) . ?
Zn1 N4 2.043(8) . ?
Zn1 N5 2.038(8) . ?
Zn2 N10 2.004(7) . ?
Zn2 O1 2.010(9) 4_576 ?
Zn2 N1 2.044(8) 1_556 ?
Zn2 N8 2.060(10) 2_556 ?
Zn3 O1 1.997(10) . ?
Zn3 N2 2.027(7) . ?
Zn3 N6 2.030(9) 2_656 ?
Zn3 N3 2.048(8) . ?
N1 C4 1.352(9) . ?
N1 C16 1.376(10) . ?
N2 C4 1.370(9) . ?
N2 C10 1.398(10) . ?
N3 C2 1.333(10) . ?
N3 C18 1.381(13) . ?
N4 C2 1.362(10) . ?
N4 C17 1.372(12) . ?
N5 C5 1.334(10) . ?
N5 C9 1.354(9) . ?
N6 C5 1.357(10) . ?
N6 C8 1.379(10) . ?
N7 C13 1.378(9) . ?
N7 C1 1.374(10) . ?
N8 C1 1.357(10) . ?
N8 C11 1.374(9) . ?
N9 C3 1.346(9) . ?
N9 C12 1.390(12) . ?
N10 C3 1.354(10) . ?
N10 C14 1.381(12) . ?
C1 C15 1.501(10) . ?
C2 C6 1.499(12) . ?
C3 C7 1.503(12) . ?
C4 C19 1.507(10) . ?
C5 C20 1.494(9) . ?
C8 C9 1.389(12) . ?
C10 C16 1.414(10) . ?
C11 C13 1.381(12) . ?
C12 C14 1.396(10) . ?
C17 C18 1.384(11) . ?

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
N7 Zn1 N9 107.9(4) . . ?
N7 Zn1 N4 108.1(3) . . ?
N9 Zn1 N4 108.3(3) . . ?
N7 Zn1 N5 109.3(3) . . ?
N9 Zn1 N5 108.8(3) . . ?
N4 Zn1 N5 114.3(4) . . ?
N10 Zn2 O1 115.1(3) . 4_576 ?
N10 Zn2 N1 110.8(3) . 1_556 ?
O1 Zn2 N1 111.6(4) 4_576 1_556 ?
N10 Zn2 N8 110.0(4) . 2_556 ?
O1 Zn2 N8 98.9(4) 4_576 2_556 ?
N1 Zn2 N8 109.8(3) 1_556 2_556 ?
O1 Zn3 N2 108.6(4) . . ?
O1 Zn3 N6 110.8(4) . 2_656 ?
N2 Zn3 N6 109.1(3) . 2_656 ?
O1 Zn3 N3 112.0(4) . . ?
N2 Zn3 N3 110.8(3) . . ?
N6 Zn3 N3 105.5(4) 2_656 . ?
C4 N1 C16 108.1(7) . . ?
C4 N1 Zn2 128.4(6) . 1_554 ?
C16 N1 Zn2 123.1(5) . 1_554 ?
C4 N2 C10 106.5(6) . . ?
C4 N2 Zn3 128.2(5) . . ?
C10 N2 Zn3 125.3(5) . . ?
C2 N3 C18 105.3(8) . . ?
C2 N3 Zn3 132.7(7) . . ?
C18 N3 Zn3 120.2(7) . . ?
C2 N4 C17 106.6(7) . . ?
C2 N4 Zn1 127.6(7) . . ?
C17 N4 Zn1 125.7(6) . . ?
C5 N5 C9 108.4(7) . . ?
C5 N5 Zn1 126.4(5) . . ?
C9 N5 Zn1 124.6(6) . . ?
C5 N6 C8 105.0(7) . . ?
C5 N6 Zn3 129.9(6) . 2_646 ?
C8 N6 Zn3 125.1(6) . 2_646 ?
C13 N7 C1 104.6(7) . . ?
C13 N7 Zn1 126.6(6) . . ?
C1 N7 Zn1 128.0(5) . . ?
C1 N8 C11 106.2(8) . . ?
C1 N8 Zn2 126.3(6) . 2_546 ?
C11 N8 Zn2 121.9(7) . 2_546 ?
C3 N9 C12 104.9(7) . . ?
C3 N9 Zn1 130.6(7) . . ?
C12 N9 Zn1 124.4(5) . . ?
C3 N10 C14 103.8(7) . . ?
C3 N10 Zn2 132.0(7) . . ?
C14 N10 Zn2 124.1(7) . . ?
Zn3 O1 Zn2 150.8(6) . 4_575 ?
N8 C1 N7 111.7(7) . . ?
N8 C1 C15 125.0(8) . . ?
N7 C1 C15 123.2(8) . . ?
N3 C2 N4 112.0(9) . . ?
N3 C2 C6 123.6(8) . . ?
N4 C2 C6 124.4(8) . . ?
N9 C3 N10 114.5(8) . . ?
N9 C3 C7 123.1(8) . . ?
N10 C3 C7 122.5(8) . . ?
N1 C4 N2 110.8(7) . . ?
N1 C4 C19 125.3(7) . . ?
N2 C4 C19 124.0(7) . . ?
N5 C5 N6 111.2(6) . . ?
N5 C5 C20 126.5(8) . . ?
N6 C5 C20 122.3(8) . . ?
N6 C8 C9 108.9(6) . . ?
N5 C9 C8 106.5(7) . . ?
C16 C10 N2 107.2(7) . . ?
N8 C11 C13 107.8(7) . . ?
N9 C12 C14 107.3(8) . . ?
N7 C13 C11 109.4(7) . . ?
N10 C14 C12 109.5(9) . . ?
N1 C16 C10 107.4(7) . . ?
C18 C17 N4 106.6(9) . . ?
C17 C18 N3 109.4(10) . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.055

# start Validation Reply Form
_vrf_PLAT029_M_ABC               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.900 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_ABC               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_ABC               
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_BC
_database_code_depnum_ccdc_archive 'CCDC 2063953'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4976
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23817
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.922
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             4976
_reflns_number_gt                3345
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1014(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4976
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_gt           0.1695
_refine_ls_wR_factor_ref         0.4632
_refine_ls_wR_factor_gt          0.4391
_refine_ls_goodness_of_fit_ref   1.490
_refine_ls_restrained_S_all      1.450
_refine_ls_shift/su_max          0.030
_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
Zn1 Zn 0.2836(2) 0.37192(15) 0.75899(19) 0.0531(7) Uani 1 1 d . . . . .
Zn2 Zn 0.1234(3) 0.64749(17) 0.9763(2) 0.0612(8) Uani 1 1 d . . . . .
Zn3 Zn 0.3009(3) 0.65749(17) 0.4576(2) 0.0598(8) Uani 1 1 d . . . . .
N1 N 0.1982(8) 0.6131(5) 0.1338(6) 0.063(2) Uani 1 1 d D . . . .
N2 N 0.2568(8) 0.6155(4) 0.3083(6) 0.066(2) Uani 1 1 d D . . . .
N3 N 0.3347(8) 0.5521(6) 0.5582(7) 0.074(2) Uani 1 1 d D . . . .
N4 N 0.3369(8) 0.4543(5) 0.6784(6) 0.0641(19) Uani 1 1 d D . . . .
N5 N 0.4086(7) 0.3119(5) 0.8885(5) 0.0578(18) Uani 1 1 d D . . . .
N6 N 0.5557(8) 0.2273(5) 0.9877(6) 0.067(2) Uani 1 1 d D . . . .
N7 N 0.1840(8) 0.2763(5) 0.6566(6) 0.0632(19) Uani 1 1 d D . . . .
N8 N 0.0405(8) 0.1821(5) 0.5740(6) 0.068(2) Uani 1 1 d D . . . .
N9 N 0.1897(7) 0.4451(4) 0.8069(6) 0.0594(17) Uani 1 1 d D . . . .
N10 N 0.1315(7) 0.5463(5) 0.8878(6) 0.0645(19) Uani 1 1 d D . . . .
O1 O 0.1781(10) 0.7339(5) 0.4534(8) 0.084(3) Uani 1 1 d . . . . .
C1 C 0.1093(7) 0.2222(5) 0.6671(6) 0.058(2) Uani 1 1 d D . . . .
C2 C 0.2735(8) 0.5048(5) 0.5913(6) 0.065(2) Uani 1 1 d D . . . .
C3 C 0.2194(7) 0.5105(4) 0.8812(6) 0.0573(19) Uani 1 1 d D . . . .
C4 C 0.2154(7) 0.6652(5) 0.2175(6) 0.061(2) Uani 1 1 d D . . . .
C5 C 0.4932(8) 0.2644(6) 0.8915(6) 0.084(3) Uani 1 1 d D . . . .
C6 C 0.1493(9) 0.5085(7) 0.5396(8) 0.090(3) Uani 1 1 d D . . . .
C7 C 0.3376(10) 0.5395(7) 0.9473(9) 0.091(3) Uani 1 1 d D . . . .
C8 C 0.5017(10) 0.2493(6) 1.0449(7) 0.080(3) Uani 1 1 d D . . . .
C9 C 0.4112(10) 0.3023(6) 0.9837(7) 0.076(3) Uani 1 1 d D . . . .
C10 C 0.2615(9) 0.5274(5) 0.2785(6) 0.066(2) Uani 1 1 d D . . . .
C11 C 0.0796(10) 0.2047(6) 0.5047(7) 0.080(3) Uani 1 1 d D . . . .
C12 C 0.0748(8) 0.4389(6) 0.7616(7) 0.070(2) Uani 1 1 d D . . . .
C13 C 0.1676(10) 0.2627(6) 0.5556(7) 0.077(3) Uani 1 1 d D . . . .
C14 C 0.0406(9) 0.4998(6) 0.8139(8) 0.074(2) Uani 1 1 d D . . . .
C15 C 0.1027(11) 0.2112(6) 0.7679(8) 0.090(4) Uani 1 1 d D . . . .
C16 C 0.2246(10) 0.5265(5) 0.1681(7) 0.077(3) Uani 1 1 d D . . . .
C17 C 0.4456(10) 0.4698(6) 0.7035(9) 0.088(3) Uani 1 1 d D . . . .
C18 C 0.4434(11) 0.5284(7) 0.6272(9) 0.095(3) Uani 1 1 d D . . . .
C19 C 0.1964(10) 0.7653(5) 0.2131(7) 0.081(3) Uani 1 1 d D . . . .
C20 C 0.5190(10) 0.2532(7) 0.8012(7) 0.084(3) Uani 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 N7 2.038(8) . ?
Zn1 N9 2.034(8) . ?
Zn1 N4 2.041(8) . ?
Zn1 N5 2.041(8) . ?
Zn2 N10 2.009(7) . ?
Zn2 O1 2.009(9) 4_576 ?
Zn2 N1 2.053(8) 1_556 ?
Zn2 N8 2.066(10) 2_556 ?
Zn3 O1 2.005(10) . ?
Zn3 N2 2.026(7) . ?
Zn3 N6 2.022(9) 2_656 ?
Zn3 N3 2.035(8) . ?
N1 C4 1.354(9) . ?
N1 C16 1.369(10) . ?
N2 C4 1.367(9) . ?
N2 C10 1.394(10) . ?
N3 C2 1.339(10) . ?
N3 C18 1.386(13) . ?
N4 C2 1.362(10) . ?
N4 C17 1.372(12) . ?
N5 C5 1.340(10) . ?
N5 C9 1.354(9) . ?
N6 C5 1.349(10) . ?
N6 C8 1.375(10) . ?
N7 C13 1.368(9) . ?
N7 C1 1.365(10) . ?
N8 C1 1.354(10) . ?
N8 C11 1.372(10) . ?
N9 C3 1.357(9) . ?
N9 C12 1.389(12) . ?
N10 C3 1.357(10) . ?
N10 C14 1.379(12) . ?
C1 C15 1.496(10) . ?
C2 C6 1.497(12) . ?
C3 C7 1.498(12) . ?
C4 C19 1.513(10) . ?
C5 C20 1.499(10) . ?
C8 C9 1.378(12) . ?
C10 C16 1.414(10) . ?
C11 C13 1.379(12) . ?
C12 C14 1.391(10) . ?
C17 C18 1.389(12) . ?

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
N7 Zn1 N9 107.9(4) . . ?
N7 Zn1 N4 108.1(3) . . ?
N9 Zn1 N4 108.4(3) . . ?
N7 Zn1 N5 109.5(3) . . ?
N9 Zn1 N5 108.7(3) . . ?
N4 Zn1 N5 114.1(4) . . ?
N10 Zn2 O1 115.2(4) . 4_576 ?
N10 Zn2 N1 110.9(3) . 1_556 ?
O1 Zn2 N1 111.7(4) 4_576 1_556 ?
N10 Zn2 N8 110.0(4) . 2_556 ?
O1 Zn2 N8 98.5(4) 4_576 2_556 ?
N1 Zn2 N8 110.0(3) 1_556 2_556 ?
O1 Zn3 N2 108.5(4) . . ?
O1 Zn3 N6 111.2(4) . 2_656 ?
N2 Zn3 N6 108.6(3) . 2_656 ?
O1 Zn3 N3 111.6(4) . . ?
N2 Zn3 N3 111.2(3) . . ?
N6 Zn3 N3 105.7(4) 2_656 . ?
C4 N1 C16 108.6(7) . . ?
C4 N1 Zn2 128.0(6) . 1_554 ?
C16 N1 Zn2 122.7(6) . 1_554 ?
C4 N2 C10 106.3(6) . . ?
C4 N2 Zn3 128.2(5) . . ?
C10 N2 Zn3 125.5(5) . . ?
C2 N3 C18 104.5(8) . . ?
C2 N3 Zn3 133.4(8) . . ?
C18 N3 Zn3 120.7(7) . . ?
C2 N4 C17 106.7(7) . . ?
C2 N4 Zn1 127.5(7) . . ?
C17 N4 Zn1 125.8(6) . . ?
C5 N5 C9 107.4(7) . . ?
C5 N5 Zn1 126.9(5) . . ?
C9 N5 Zn1 125.0(6) . . ?
C5 N6 C8 104.6(7) . . ?
C5 N6 Zn3 129.6(6) . 2_646 ?
C8 N6 Zn3 125.8(6) . 2_646 ?
C13 N7 C1 105.7(7) . . ?
C13 N7 Zn1 125.8(6) . . ?
C1 N7 Zn1 127.9(5) . . ?
C1 N8 C11 106.1(8) . . ?
C1 N8 Zn2 126.0(6) . 2_546 ?
C11 N8 Zn2 122.4(7) . 2_546 ?
C3 N9 C12 105.5(7) . . ?
C3 N9 Zn1 130.4(7) . . ?
C12 N9 Zn1 124.0(5) . . ?
C3 N10 C14 104.7(7) . . ?
C3 N10 Zn2 130.9(7) . . ?
C14 N10 Zn2 124.4(7) . . ?
Zn3 O1 Zn2 150.1(6) . 4_575 ?
N8 C1 N7 111.2(7) . . ?
N8 C1 C15 124.8(8) . . ?
N7 C1 C15 124.0(8) . . ?
N3 C2 N4 112.5(9) . . ?
N3 C2 C6 123.7(8) . . ?
N4 C2 C6 123.7(8) . . ?
N9 C3 N10 113.0(8) . . ?
N9 C3 C7 122.5(8) . . ?
N10 C3 C7 124.5(8) . . ?
N1 C4 N2 110.5(7) . . ?
N1 C4 C19 125.3(7) . . ?
N2 C4 C19 124.2(7) . . ?
N5 C5 N6 111.7(7) . . ?
N5 C5 C20 125.5(8) . . ?
N6 C5 C20 122.8(8) . . ?
N6 C8 C9 109.3(7) . . ?
N5 C9 C8 106.9(7) . . ?
C16 C10 N2 107.9(7) . . ?
N8 C11 C13 108.2(7) . . ?
N9 C12 C14 107.3(8) . . ?
N7 C13 C11 108.6(8) . . ?
N10 C14 C12 109.4(9) . . ?
N1 C16 C10 106.7(7) . . ?
C18 C17 N4 106.4(9) . . ?
C17 C18 N3 109.8(10) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.052

# start Validation Reply Form
_vrf_PLAT029_M_BC                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.882 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_BC                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_BC                
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_M_D
_database_code_depnum_ccdc_archive 'CCDC 2063950'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5262
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46079
_diffrn_reflns_av_unetI/netI     0.4089
_diffrn_reflns_av_R_equivalents  0.5025
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.922
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             5262
_reflns_number_gt                3669
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       2100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.2499
_refine_ls_R_factor_gt           0.1813
_refine_ls_wR_factor_ref         0.4710
_refine_ls_wR_factor_gt          0.4451
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_restrained_S_all      1.530
_refine_ls_shift/su_max          0.072
_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
Zn1 Zn 0.2838(3) 0.37166(15) 0.75934(18) 0.0496(7) Uani 1 1 d . . . . .
Zn2 Zn 0.1228(3) 0.64758(18) 0.9759(2) 0.0581(8) Uani 1 1 d . . . . .
Zn3 Zn 0.3004(3) 0.65722(18) 0.4571(2) 0.0565(8) Uani 1 1 d . . . . .
N1 N 0.1974(9) 0.6135(5) 0.1324(6) 0.063(2) Uani 1 1 d D . . . .
N2 N 0.2546(9) 0.6162(5) 0.3073(6) 0.063(2) Uani 1 1 d D . . . .
N3 N 0.3338(9) 0.5505(6) 0.5571(6) 0.068(2) Uani 1 1 d D . . . .
N4 N 0.3365(8) 0.4547(5) 0.6789(6) 0.0597(18) Uani 1 1 d D . . . .
N5 N 0.4090(8) 0.3121(5) 0.8884(5) 0.0566(19) Uani 1 1 d D . . . .
N6 N 0.5557(8) 0.2270(5) 0.9870(5) 0.061(2) Uani 1 1 d D . . . .
N7 N 0.1849(8) 0.2769(5) 0.6574(6) 0.0594(19) Uani 1 1 d D . . . .
N8 N 0.0411(8) 0.1819(5) 0.5747(5) 0.061(2) Uani 1 1 d D . . . .
N9 N 0.1893(7) 0.4450(5) 0.8065(6) 0.0556(17) Uani 1 1 d D . . . .
N10 N 0.1321(8) 0.5462(6) 0.8880(6) 0.065(2) Uani 1 1 d D . . . .
O1 O 0.1794(10) 0.7332(6) 0.4548(7) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.1091(8) 0.2223(5) 0.6671(6) 0.058(2) Uani 1 1 d D . . . .
C2 C 0.2736(8) 0.5051(5) 0.5916(6) 0.058(2) Uani 1 1 d D . . . .
C3 C 0.2176(8) 0.5101(5) 0.8805(6) 0.058(2) Uani 1 1 d D . . . .
C4 C 0.2158(8) 0.6651(5) 0.2167(6) 0.060(3) Uani 1 1 d D . . . .
C5 C 0.4942(9) 0.2649(6) 0.8911(6) 0.079(3) Uani 1 1 d D . . . .
C6 C 0.1493(10) 0.5085(7) 0.5392(8) 0.079(3) Uani 1 1 d D . . . .
C7 C 0.3354(11) 0.5404(8) 0.9474(10) 0.085(3) Uani 1 1 d D . . . .
C8 C 0.5031(10) 0.2515(7) 1.0463(6) 0.073(3) Uani 1 1 d D . . . .
C9 C 0.4108(10) 0.3025(7) 0.9837(7) 0.068(3) Uani 1 1 d D . . . .
C10 C 0.2624(10) 0.5272(5) 0.2795(7) 0.063(3) Uani 1 1 d D . . . .
C11 C 0.0797(11) 0.2044(7) 0.5041(7) 0.074(3) Uani 1 1 d D . . . .
C12 C 0.0753(8) 0.4387(6) 0.7613(7) 0.061(2) Uani 1 1 d D . . . .
C13 C 0.1676(10) 0.2619(7) 0.5555(7) 0.070(3) Uani 1 1 d D . . . .
C14 C 0.0415(10) 0.5003(6) 0.8140(8) 0.069(2) Uani 1 1 d D . . . .
C15 C 0.1036(12) 0.2118(7) 0.7692(7) 0.078(3) Uani 1 1 d D . . . .
C16 C 0.2233(11) 0.5265(6) 0.1678(6) 0.069(3) Uani 1 1 d D . . . .
C17 C 0.4449(11) 0.4699(7) 0.7025(9) 0.080(3) Uani 1 1 d D . . . .
C18 C 0.4430(12) 0.5282(8) 0.6276(10) 0.090(4) Uani 1 1 d D . . . .
C19 C 0.1983(11) 0.7649(6) 0.2143(8) 0.074(3) Uani 1 1 d D . . . .
C20 C 0.5207(11) 0.2536(8) 0.8010(7) 0.079(3) Uani 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 N7 2.024(8) . ?
Zn1 N9 2.036(8) . ?
Zn1 N4 2.041(8) . ?
Zn1 N5 2.035(8) . ?
Zn2 N10 2.010(8) . ?
Zn2 O1 2.020(9) 4_576 ?
Zn2 N1 2.039(8) 1_556 ?
Zn2 N8 2.065(10) 2_556 ?
Zn3 O1 1.991(10) . ?
Zn3 N2 2.025(7) . ?
Zn3 N6 2.026(9) 2_656 ?
Zn3 N3 2.044(8) . ?
N1 C4 1.352(9) . ?
N1 C16 1.380(11) . ?
N2 C4 1.360(10) . ?
N2 C10 1.405(10) . ?
N3 C2 1.328(11) . ?
N3 C18 1.390(14) . ?
N4 C2 1.361(10) . ?
N4 C17 1.373(13) . ?
N5 C5 1.346(11) . ?
N5 C9 1.361(9) . ?
N6 C5 1.349(10) . ?
N6 C8 1.394(10) . ?
N7 C13 1.380(9) . ?
N7 C1 1.376(11) . ?
N8 C1 1.348(10) . ?
N8 C11 1.384(10) . ?
N9 C3 1.354(9) . ?
N9 C12 1.378(12) . ?
N10 C3 1.335(11) . ?
N10 C14 1.373(13) . ?
C1 C15 1.505(10) . ?
C2 C6 1.497(13) . ?
C3 C7 1.501(13) . ?
C4 C19 1.506(11) . ?
C5 C20 1.504(9) . ?
C8 C9 1.380(12) . ?
C10 C16 1.426(10) . ?
C11 C13 1.373(13) . ?
C12 C14 1.399(11) . ?
C17 C18 1.372(12) . ?

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
N7 Zn1 N9 107.7(4) . . ?
N7 Zn1 N4 108.2(3) . . ?
N9 Zn1 N4 107.9(3) . . ?
N7 Zn1 N5 109.7(4) . . ?
N9 Zn1 N5 109.1(3) . . ?
N4 Zn1 N5 114.1(4) . . ?
N10 Zn2 O1 115.4(4) . 4_576 ?
N10 Zn2 N1 110.7(3) . 1_556 ?
O1 Zn2 N1 110.9(4) 4_576 1_556 ?
N10 Zn2 N8 110.2(4) . 2_556 ?
O1 Zn2 N8 99.0(4) 4_576 2_556 ?
N1 Zn2 N8 110.1(3) 1_556 2_556 ?
O1 Zn3 N2 108.4(4) . . ?
O1 Zn3 N6 110.9(4) . 2_656 ?
N2 Zn3 N6 109.3(3) . 2_656 ?
O1 Zn3 N3 111.4(4) . . ?
N2 Zn3 N3 111.1(3) . . ?
N6 Zn3 N3 105.7(4) 2_656 . ?
C4 N1 C16 107.6(7) . . ?
C4 N1 Zn2 128.6(6) . 1_554 ?
C16 N1 Zn2 123.2(6) . 1_554 ?
C4 N2 C10 106.6(6) . . ?
C4 N2 Zn3 129.3(6) . . ?
C10 N2 Zn3 124.0(6) . . ?
C2 N3 C18 104.4(8) . . ?
C2 N3 Zn3 133.3(8) . . ?
C18 N3 Zn3 120.2(7) . . ?
C2 N4 C17 106.0(8) . . ?
C2 N4 Zn1 128.0(7) . . ?
C17 N4 Zn1 126.0(6) . . ?
C5 N5 C9 108.0(7) . . ?
C5 N5 Zn1 126.9(5) . . ?
C9 N5 Zn1 124.5(7) . . ?
C5 N6 C8 104.9(7) . . ?
C5 N6 Zn3 129.7(6) . 2_646 ?
C8 N6 Zn3 125.3(5) . 2_646 ?
C13 N7 C1 104.4(7) . . ?
C13 N7 Zn1 126.7(6) . . ?
C1 N7 Zn1 128.3(5) . . ?
C1 N8 C11 106.5(8) . . ?
C1 N8 Zn2 125.8(6) . 2_546 ?
C11 N8 Zn2 121.8(6) . 2_546 ?
C3 N9 C12 105.0(7) . . ?
C3 N9 Zn1 130.9(7) . . ?
C12 N9 Zn1 124.0(5) . . ?
C3 N10 C14 103.9(7) . . ?
C3 N10 Zn2 132.1(7) . . ?
C14 N10 Zn2 124.0(7) . . ?
Zn3 O1 Zn2 150.8(6) . 4_575 ?
N8 C1 N7 111.6(6) . . ?
N8 C1 C15 125.4(8) . . ?
N7 C1 C15 123.0(8) . . ?
N3 C2 N4 113.0(9) . . ?
N3 C2 C6 123.4(8) . . ?
N4 C2 C6 123.7(8) . . ?
N9 C3 N10 114.5(9) . . ?
N9 C3 C7 122.7(8) . . ?
N10 C3 C7 122.8(8) . . ?
N1 C4 N2 111.7(7) . . ?
N1 C4 C19 125.7(7) . . ?
N2 C4 C19 122.7(7) . . ?
N5 C5 N6 111.3(6) . . ?
N5 C5 C20 126.0(8) . . ?
N6 C5 C20 122.6(8) . . ?
N6 C8 C9 109.0(6) . . ?
N5 C9 C8 106.7(7) . . ?
C16 C10 N2 106.7(7) . . ?
N8 C11 C13 107.4(7) . . ?
N9 C12 C14 106.7(8) . . ?
N7 C13 C11 109.8(8) . . ?
N10 C14 C12 109.8(9) . . ?
N1 C16 C10 107.5(7) . . ?
C18 C17 N4 107.0(10) . . ?
C17 C18 N3 109.7(11) . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_RINTA01_M_D                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT020_M_D                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.502 Report
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT029_M_D                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_M_D                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT082_M_D                 
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT341_M_D                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0156 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2063947'
loop_
_audit_author_name
_audit_author_address
'Meng Ge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 N5 O0.50 Zn1.50'
_chemical_formula_weight         296.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6540(19)
_cell_length_b                   14.936(3)
_cell_length_c                   14.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.162(11)
_cell_angle_gamma                90
_cell_volume                     2573.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2088
_cell_measurement_theta_min      0.014
_cell_measurement_theta_max      0.899

_exptl_crystal_description       nano-crystals
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_exptl_absorpt_coefficient_mu    0.000
_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      293(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4958
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.769
_diffrn_reflns_theta_full        0.769
_diffrn_measured_fraction_theta_max 0.633
_diffrn_measured_fraction_theta_full 0.633
_diffrn_reflns_Laue_measured_fraction_max 0.633
_diffrn_reflns_Laue_measured_fraction_full 0.633
_diffrn_reflns_point_group_measured_fraction_max 0.633
_diffrn_reflns_point_group_measured_fraction_full 0.633
_reflns_number_total             2088
_reflns_number_gt                1221
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       754(28)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2088
_refine_ls_number_parameters     302
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.1528
_refine_ls_wR_factor_ref         0.4297
_refine_ls_wR_factor_gt          0.4052
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.003
_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
Zn1 Zn 0.2816(7) 0.3719(3) 0.7577(4) 0.079(3) Uani 1 1 d . . . . .
Zn2 Zn 0.1261(8) 0.6475(3) 0.9778(5) 0.085(3) Uani 1 1 d . . . . .
Zn3 Zn 0.3011(8) 0.6582(3) 0.4568(4) 0.084(3) Uani 1 1 d . . . . .
N1 N 0.2000(18) 0.6135(8) 0.1341(10) 0.083(8) Uani 1 1 d D . . . .
N2 N 0.2543(18) 0.6153(7) 0.3065(10) 0.073(7) Uani 1 1 d D . . . .
N3 N 0.3348(19) 0.5521(10) 0.5584(13) 0.092(6) Uani 1 1 d D . . . .
N4 N 0.3344(19) 0.4536(9) 0.6762(11) 0.085(6) Uani 1 1 d D . . . .
N5 N 0.4061(18) 0.3130(9) 0.8875(10) 0.095(6) Uani 1 1 d D . . . .
N6 N 0.5531(17) 0.2270(8) 0.9860(11) 0.090(6) Uani 1 1 d D . . . .
N7 N 0.1789(18) 0.2765(8) 0.6539(11) 0.096(6) Uani 1 1 d D . . . .
N8 N 0.0377(17) 0.1835(8) 0.5718(11) 0.088(6) Uani 1 1 d D . . . .
N9 N 0.187(2) 0.4457(8) 0.8048(13) 0.087(5) Uani 1 1 d D . . . .
N10 N 0.1314(16) 0.5448(9) 0.8882(11) 0.083(5) Uani 1 1 d D . . . .
O1 O 0.180(2) 0.7345(8) 0.4557(13) 0.096(7) Uani 1 1 d . . . . .
C1 C 0.1059(15) 0.2228(8) 0.6660(10) 0.094(7) Uani 1 1 d D . . . .
C2 C 0.2711(19) 0.5052(8) 0.5900(11) 0.086(6) Uani 1 1 d D . . . .
C3 C 0.2171(18) 0.5092(8) 0.8800(11) 0.085(5) Uani 1 1 d D . . . .
C4 C 0.2160(13) 0.6652(7) 0.2174(9) 0.070(8) Uani 1 1 d D . . . .
C5 C 0.4910(15) 0.2637(9) 0.8902(10) 0.108(6) Uani 1 1 d D . . . .
C6 C 0.147(2) 0.5077(11) 0.5361(14) 0.108(8) Uani 1 1 d D . . . .
C7 C 0.335(2) 0.5390(11) 0.9479(15) 0.118(7) Uani 1 1 d D . . . .
C8 C 0.5030(19) 0.2487(10) 1.0464(13) 0.107(8) Uani 1 1 d D . . . .
C9 C 0.4150(19) 0.3014(10) 0.9875(12) 0.102(7) Uani 1 1 d D . . . .
C10 C 0.255(2) 0.5267(9) 0.2768(12) 0.115(12) Uani 1 1 d D . . . .
C11 C 0.0784(19) 0.2037(10) 0.5029(13) 0.101(8) Uani 1 1 d D . . . .
C12 C 0.073(2) 0.4400(10) 0.7585(15) 0.097(6) Uani 1 1 d D . . . .
C13 C 0.1608(19) 0.2653(11) 0.5527(12) 0.107(8) Uani 1 1 d D . . . .
C14 C 0.042(2) 0.4996(10) 0.8135(15) 0.110(6) Uani 1 1 d D . . . .
C15 C 0.102(2) 0.2119(11) 0.7678(13) 0.109(11) Uani 1 1 d D . . . .
C16 C 0.226(2) 0.5262(9) 0.1695(12) 0.117(12) Uani 1 1 d D . . . .
C17 C 0.443(2) 0.4715(10) 0.7032(14) 0.102(7) Uani 1 1 d D . . . .
C18 C 0.443(2) 0.5311(10) 0.6287(15) 0.103(7) Uani 1 1 d D . . . .
C19 C 0.200(2) 0.7647(8) 0.2141(15) 0.128(13) Uani 1 1 d D . . . .
C20 C 0.517(2) 0.2510(11) 0.7985(13) 0.108(6) Uani 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 N7 2.058(16) . ?
Zn1 N9 2.045(19) . ?
Zn1 N4 2.040(17) . ?
Zn1 N5 2.033(18) . ?
Zn2 N10 2.024(13) . ?
Zn2 O1 1.994(15) 4_576 ?
Zn2 N1 2.036(14) 1_556 ?
Zn2 N8 2.07(2) 2_556 ?
Zn3 O1 2.00(2) . ?
Zn3 N2 2.037(12) . ?
Zn3 N6 2.04(2) 2_656 ?
Zn3 N3 2.051(15) . ?
N1 C4 1.349(13) . ?
N1 C16 1.383(14) . ?
N2 C4 1.351(14) . ?
N2 C10 1.391(14) . ?
N3 C2 1.350(16) . ?
N3 C18 1.376(18) . ?
N4 C2 1.362(16) . ?
N4 C17 1.375(18) . ?
N5 C5 1.358(16) . ?
N5 C9 1.388(13) . ?
N6 C5 1.343(16) . ?
N6 C8 1.370(14) . ?
N7 C13 1.359(14) . ?
N7 C1 1.353(15) . ?
N8 C1 1.357(16) . ?
N8 C11 1.375(14) . ?
N9 C3 1.345(15) . ?
N9 C12 1.366(18) . ?
N10 C3 1.340(16) . ?
N10 C14 1.365(18) . ?
C1 C15 1.493(13) . ?
C2 C6 1.489(18) . ?
C3 C7 1.498(18) . ?
C4 C19 1.500(14) . ?
C5 C20 1.524(14) . ?
C8 C9 1.348(18) . ?
C10 C16 1.392(15) . ?
C11 C13 1.365(18) . ?
C12 C14 1.388(15) . ?
C17 C18 1.388(15) . ?

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
N7 Zn1 N9 106.8(8) . . ?
N7 Zn1 N4 107.8(6) . . ?
N9 Zn1 N4 108.4(6) . . ?
N7 Zn1 N5 110.6(7) . . ?
N9 Zn1 N5 108.6(6) . . ?
N4 Zn1 N5 114.3(9) . . ?
N10 Zn2 O1 116.3(6) . 4_576 ?
N10 Zn2 N1 111.1(6) . 1_556 ?
O1 Zn2 N1 111.5(8) 4_576 1_556 ?
N10 Zn2 N8 109.6(8) . 2_556 ?
O1 Zn2 N8 97.9(8) 4_576 2_556 ?
N1 Zn2 N8 109.7(7) 1_556 2_556 ?
O1 Zn3 N2 108.9(8) . . ?
O1 Zn3 N6 111.2(7) . 2_656 ?
N2 Zn3 N6 110.0(7) . 2_656 ?
O1 Zn3 N3 110.7(7) . . ?
N2 Zn3 N3 111.1(5) . . ?
N6 Zn3 N3 104.8(8) 2_656 . ?
C4 N1 C16 107.9(11) . . ?
C4 N1 Zn2 128.1(9) . 1_554 ?
C16 N1 Zn2 123.1(9) . 1_554 ?
C4 N2 C10 106.9(10) . . ?
C4 N2 Zn3 127.8(9) . . ?
C10 N2 Zn3 125.3(9) . . ?
C2 N3 C18 106.0(15) . . ?
C2 N3 Zn3 132.4(15) . . ?
C18 N3 Zn3 119.9(12) . . ?
C2 N4 C17 106.5(16) . . ?
C2 N4 Zn1 127.7(16) . . ?
C17 N4 Zn1 125.7(12) . . ?
C5 N5 C9 104.1(13) . . ?
C5 N5 Zn1 126.5(9) . . ?
C9 N5 Zn1 128.6(14) . . ?
C5 N6 C8 106.5(15) . . ?
C5 N6 Zn3 130.0(10) . 2_646 ?
C8 N6 Zn3 123.4(11) . 2_646 ?
C13 N7 C1 106.8(13) . . ?
C13 N7 Zn1 125.0(11) . . ?
C1 N7 Zn1 127.6(8) . . ?
C1 N8 C11 107.3(14) . . ?
C1 N8 Zn2 125.1(10) . 2_546 ?
C11 N8 Zn2 123.2(13) . 2_546 ?
C3 N9 C12 106.5(17) . . ?
C3 N9 Zn1 129.7(18) . . ?
C12 N9 Zn1 123.7(11) . . ?
C3 N10 C14 103.6(14) . . ?
C3 N10 Zn2 130.6(13) . . ?
C14 N10 Zn2 125.6(13) . . ?
Zn3 O1 Zn2 150.4(12) . 4_575 ?
N8 C1 N7 109.3(11) . . ?
N8 C1 C15 126.8(14) . . ?
N7 C1 C15 123.9(13) . . ?
N3 C2 N4 111.3(18) . . ?
N3 C2 C6 124.4(14) . . ?
N4 C2 C6 124.2(16) . . ?
N9 C3 N10 113.3(18) . . ?
N9 C3 C7 124.2(18) . . ?
N10 C3 C7 122.5(15) . . ?
N1 C4 N2 110.4(11) . . ?
N1 C4 C19 125.4(11) . . ?
N2 C4 C19 124.1(11) . . ?
N5 C5 N6 111.7(12) . . ?
N5 C5 C20 125.8(14) . . ?
N6 C5 C20 122.5(15) . . ?
N6 C8 C9 107.8(13) . . ?
N5 C9 C8 109.7(14) . . ?
C16 C10 N2 107.6(11) . . ?
N8 C11 C13 106.6(13) . . ?
N9 C12 C14 105.7(17) . . ?
N7 C13 C11 109.3(14) . . ?
N10 C14 C12 110.7(18) . . ?
N1 C16 C10 106.9(11) . . ?
C18 C17 N4 107.4(19) . . ?
C17 C18 N3 108.7(19) . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.106
_refine_diff_density_rms         0.034


# start Validation Reply Form
_vrf_THETM01_7                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is weakly diffracted with a resolution of 0.93 angstrom.
;
_vrf_PLAT029_7                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.633 Why?  
RESPONSE: Due to the limited TEM goniometer tilt range,
there is missing wedge in the dataset.
;
_vrf_PLAT084_7                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT341_7                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0286 Ang.  
RESPONSE: The atoms suffered from electron beam damage.
;
# end Validation Reply Form

