# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cm-zn
_database_code_depnum_ccdc_archive 'CCDC 2195361'
loop_
_audit_author_name
_audit_author_address
'Peng Meng'
;Queensland University of Technology
Australia
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2023-03-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alfred.meng@outlook.com
_chemical_name_common            ?
_chemical_name_systematic        'melamine-zinc cyanurate'
_chemical_formula_moiety         'C9 H17 N13 O9 Zn2, 2(C3 H6 N6), 6.667(H2 O)'
_chemical_formula_sum            'C15 H42.33 N25 O15.66 Zn2'
_chemical_formula_weight         954.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         ZnC6N9O3H5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   9.5713(2)
_cell_length_b                   6.93400(10)
_cell_length_c                   29.0393(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.711(2)
_cell_angle_gamma                90
_cell_volume                     1923.22(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12415
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      64.1380
_cell_measurement_theta_min      4.9890
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             985
_exptl_crystal_preparation       
'mixing melamine, cyanuric acid, Zinc nitrate in ammonia solution'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18723
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.173
_diffrn_reflns_theta_max         64.173
_diffrn_reflns_theta_min         5.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0774
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  -8.00   1.00    7.50    --  -31.62 -57.00 120.00   94
  2  ω      8.00 102.00   1.00    7.50    --   31.62  57.00  30.00   94
  3  ω    -41.00  65.00   1.00    7.50    --   31.62 -77.00-120.00  106
  4  ω      0.00 105.00   1.00    7.50    --   31.62  38.00   0.00  105
  5  ω     32.00 114.00   1.00    7.50    --   31.62-178.00-180.00   82
  6  ω     -1.00 104.00   1.00    7.50    --   31.62  77.00-120.00  105
  7  ω     -5.00  25.00   1.00    7.50    --   31.62  83.00  75.34   30
  8  ω     63.00 168.00   1.00    7.50    --   94.50  38.00-120.00  105
  9  ω     21.00  84.00   1.00    7.50    --   94.50 -92.00 -30.00   63
 10  ω     21.00 135.00   1.00    7.50    --   94.50 -91.00  73.81  114
 11  ω     21.00 135.00   1.00    7.50    --   94.50 -91.00 167.10  114
 12  ω     21.00  84.00   1.00    7.50    --   94.50 -92.00 120.00   63
 13  ω     69.00 166.00   1.00    7.50    --   94.50  50.00 -90.00   97
 14  ω     35.00 134.00   1.00    7.50    --   94.50 178.00 -90.00   99
 15  ω     69.00 166.00   1.00    7.50    --   94.50  50.00 -60.00   97
 16  ω     79.00 168.00   1.00    7.50    --   94.50 111.00 -30.00   89
 17  ω     81.00 120.00   1.00    7.50    --   94.50 -64.00  30.00   39
 18  ω     24.00  72.00   1.00    7.50    --   94.50 -64.00-180.00   48
 19  ω     79.00 119.00   1.00    7.50    --   94.50 -64.00-180.00   40
 20  ω    124.00 170.00   1.00    7.50    --   94.50  25.00 -30.00   46
 21  ω     51.00  77.00   1.00    7.50    --   94.50-111.00  30.00   26
 22  ω     80.00 131.00   1.00    7.50    --   94.50 -90.00-127.21   51
 23  ω     42.00  86.00   1.00    7.50    --   94.50 178.00 150.00   44
 24  ω     22.00  76.00   1.00    7.50    --   94.50  12.00 -60.00   54
 25  ω     35.00  61.00   1.00    7.50    --   94.50 -90.00-127.21   26
 26  ω     77.00 103.00   1.00    7.50    --   94.50 -90.00 -91.78   26
 27  ω     41.00  67.00   1.00    7.50    --   94.50 -90.00 -91.78   26
 28  ω     23.00  94.00   1.00    7.50    --   94.50 -89.00  31.12   71
 29  ω     94.00 120.00   1.00    7.50    --   94.50  12.00 -60.00   26
 30  ω     22.00  67.00   1.00    7.50    --   94.50 -25.00 -90.00   45
 31  ω     69.00 120.00   1.00    7.50    --   94.50  64.00  60.00   51
 32  ω     24.00  58.00   1.00    7.50    --   94.50-111.00 150.00   34
 33  ω     68.00 127.00   1.00    7.50    --   94.50  64.00   0.00   59
 34  ω    137.00 163.00   1.00    7.50    --   94.50 111.00-180.00   26
 35  ω     38.00  94.00   1.00    7.50    --   94.50 178.00  30.00   56
 36  ω     60.00 124.00   1.00    7.50    --   94.50 -91.00 -48.55   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0750759000
_diffrn_orient_matrix_UB_12      -0.1951087000
_diffrn_orient_matrix_UB_13      0.0043151000
_diffrn_orient_matrix_UB_21      0.1137845000
_diffrn_orient_matrix_UB_22      -0.0987732000
_diffrn_orient_matrix_UB_23      -0.0268540000
_diffrn_orient_matrix_UB_31      0.0861445000
_diffrn_orient_matrix_UB_32      -0.0394428000
_diffrn_orient_matrix_UB_33      0.0456813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3049
_reflns_number_total             3177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00160(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+2.5984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, {H00K,H00L} of N00J, {H00I,H00J} of N00C
 At 1.5 times of:
  All N(H,H,H) groups, {H00M,H00N} of N00K, All O(H,H) groups
2. Restrained distances
 O3-H3A \\sim O3A-H3A
 with sigma of 0.02
 O3-H3B \\sim O3A-H3B
 with sigma of 0.02
3. Others
 Fixed Sof: O2(0.5) O3(0.5) H3A(0.8333) H3B(0.8333) O5(0.5) O3A(0.33333)
 O4(0.5) H4A(0.5) H4B(0.5)
4.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), N00F(H00F)
4.c X=CH2 refined with riding coordinates:
 N00C(H00I,H00J), N00J(H00K,H00L)
4.d Idealised Me refined as rotating group:
 N00G(H00B,H00C,H00D), N00H(H00E,H00G,H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.43895(3) 0.48612(5) 0.65559(2) 0.01770(16) Uani 1 1 d . . . . .
O002 O 0.500000 0.3877(4) 0.750000 0.0240(6) Uani 1 2 d S T P . .
O003 O 0.64915(17) 0.6585(3) 0.59335(6) 0.0237(4) Uani 1 1 d . . . . .
O004 O 0.39209(17) 0.7896(3) 0.46061(6) 0.0233(4) Uani 1 1 d . . . . .
O005 O 0.17886(17) 0.5655(3) 0.58473(6) 0.0216(4) Uani 1 1 d . . . . .
O006 O 0.4515(2) 0.9537(3) 0.67292(6) 0.0287(4) Uani 1 1 d . . . . .
N007 N 0.4158(2) 0.5980(3) 0.59158(7) 0.0166(4) Uani 1 1 d . . . . .
N008 N 0.4757(2) 0.6639(3) 0.70903(7) 0.0187(4) Uani 1 1 d . . . . .
N009 N 0.2839(2) 0.6740(3) 0.52239(7) 0.0177(4) Uani 1 1 d . . . . .
H009 H 0.203832 0.678046 0.507189 0.021 Uiso 1 1 calc R U . . .
N00A N 0.5227(2) 0.7177(3) 0.52667(7) 0.0185(4) Uani 1 1 d . . . . .
H00A H 0.598336 0.748505 0.514005 0.022 Uiso 1 1 calc R U . . .
N00B N 0.7697(2) 0.8104(3) 0.48157(7) 0.0172(4) Uani 1 1 d . . . . .
N00C N 0.6434(2) 0.9311(3) 0.41842(7) 0.0201(5) Uani 1 1 d . . . . .
H00I H 0.568796 0.917887 0.433128 0.024 Uiso 1 1 calc R U . . .
H00J H 0.637952 0.976710 0.390825 0.024 Uiso 1 1 calc R U . . .
N00E N 1.0171(2) 0.7724(3) 0.47812(7) 0.0192(4) Uani 1 1 d . . . . .
N00F N 0.500000 0.9516(5) 0.750000 0.0261(7) Uani 1 2 d S T P . .
H00F H 0.500001 1.075581 0.750000 0.031 Uiso 1 2 calc R U P . .
N00G N 0.2695(2) 0.3338(3) 0.67194(7) 0.0248(5) Uani 1 1 d . . . . .
H00B H 0.227357 0.394306 0.694245 0.037 Uiso 1 1 calc R U . . .
H00C H 0.296079 0.216854 0.681621 0.037 Uiso 1 1 calc R U . . .
H00D H 0.210243 0.323019 0.647153 0.037 Uiso 1 1 calc R U . . .
N00H N 0.6083(2) 0.3104(3) 0.65342(8) 0.0273(5) Uani 1 1 d . . . . .
H00E H 0.645800 0.323745 0.626340 0.041 Uiso 1 1 calc R U . . .
H00G H 0.581962 0.188525 0.656938 0.041 Uiso 1 1 calc R U . . .
H00H H 0.671353 0.342125 0.676027 0.041 Uiso 1 1 calc R U . . .
N00J N 0.9053(2) 0.6867(3) 0.54245(7) 0.0225(5) Uani 1 1 d . . . . .
H00K H 0.984898 0.651299 0.555106 0.027 Uiso 1 1 calc R U . . .
H00L H 0.830865 0.675767 0.557326 0.027 Uiso 1 1 calc R U . . .
N00K N 1.1175(2) 0.8547(4) 0.41154(9) 0.0296(6) Uani 1 1 d . . . . .
H00M H 1.113(4) 0.913(6) 0.3855(14) 0.044 Uiso 1 1 d . U . . .
H00N H 1.184(4) 0.834(6) 0.4241(14) 0.044 Uiso 1 1 d . U . . .
C00L C 0.500000 0.5662(5) 0.750000 0.0177(7) Uani 1 2 d S T P . .
C00M C 0.5334(2) 0.6579(3) 0.57195(8) 0.0177(5) Uani 1 1 d . . . . .
C00N C 0.7679(2) 0.8806(3) 0.43850(8) 0.0170(5) Uani 1 1 d . . . . .
C00O C 0.3988(3) 0.7310(4) 0.50067(8) 0.0180(5) Uani 1 1 d . . . . .
C00P C 0.2889(2) 0.6100(3) 0.56750(8) 0.0169(5) Uani 1 1 d . . . . .
C00Q C 0.8973(3) 0.7582(3) 0.49999(8) 0.0173(5) Uani 1 1 d . . . . .
C00R C 0.4738(3) 0.8582(4) 0.70843(8) 0.0208(5) Uani 1 1 d . . . . .
C00S C 1.0022(3) 0.8438(4) 0.43544(8) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.8096(9) 0.7640(18) 0.6757(3) 0.071(3) Uani 0.5 1 d G . P A 1
H2A H 0.743774 0.758151 0.654647 0.107 Uiso 1 1 d G U . A 1
H2B H 0.882674 0.785198 0.661367 0.107 Uiso 1 1 d G U . A 1
N1 N 0.8809(2) 0.9039(3) 0.41371(7) 0.0197(5) Uani 1 1 d . . . . .
O1 O 1.0894(3) 0.8111(4) 0.65526(8) 0.0468(6) Uani 1 1 d G . . . .
H1A H 1.096910 0.912380 0.637546 0.070 Uiso 1 1 d G U . . .
H1B H 1.124835 0.716120 0.631277 0.070 Uiso 1 1 d G U . . .
O3 O 0.8493(8) 0.4367(12) 0.7361(2) 0.084(2) Uani 0.5 1 d DG . P B 1
H3A H 0.798209 0.578412 0.733172 0.126 Uiso 0.8333 1 d DG U P . .
H3B H 0.928543 0.470945 0.758347 0.126 Uiso 0.8333 1 d DG U P . .
O5 O 0.8046(9) 0.8616(10) 0.6665(3) 0.0451(17) Uani 0.5 1 d . . P . .
O3A O 0.8798(9) 0.6027(13) 0.7623(3) 0.059(2) Uani 0.3333 1 d D . P C 2
O4 O 1.1526(7) 1.0025(9) 0.74294(19) 0.0634(17) Uani 0.5 1 d G . P . .
H4A H 1.153804 1.084661 0.764734 0.095 Uiso 0.5 1 d G U P . .
H4B H 1.208442 0.910860 0.750471 0.095 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N007 2.013(2) . ?
Zn01 N008 1.995(2) . ?
Zn01 N00G 2.018(2) . ?
Zn01 N00H 2.032(2) . ?
O002 C00L 1.238(5) . ?
O003 C00M 1.235(3) . ?
O004 C00O 1.230(3) . ?
O005 C00P 1.234(3) . ?
O006 C00R 1.232(3) . ?
N007 C00M 1.359(3) . ?
N007 C00P 1.364(3) . ?
N008 C00L 1.375(3) . ?
N008 C00R 1.347(3) . ?
N009 H009 0.8600 . ?
N009 C00O 1.361(3) . ?
N009 C00P 1.381(3) . ?
N00A H00A 0.8600 . ?
N00A C00M 1.376(3) . ?
N00A C00O 1.368(3) . ?
N00B C00N 1.341(3) . ?
N00B C00Q 1.350(3) . ?
N00C H00I 0.8600 . ?
N00C H00J 0.8600 . ?
N00C C00N 1.340(3) . ?
N00E C00Q 1.349(3) . ?
N00E C00S 1.334(3) . ?
N00F H00F 0.8600 . ?
N00F C00R 1.379(3) 2_656 ?
N00F C00R 1.379(3) . ?
N00G H00B 0.8900 . ?
N00G H00C 0.8900 . ?
N00G H00D 0.8900 . ?
N00H H00E 0.8900 . ?
N00H H00G 0.8900 . ?
N00H H00H 0.8900 . ?
N00J H00K 0.8600 . ?
N00J H00L 0.8600 . ?
N00J C00Q 1.327(3) . ?
N00K H00M 0.86(4) . ?
N00K H00N 0.73(4) . ?
N00K C00S 1.344(3) . ?
C00N N1 1.347(3) . ?
C00S N1 1.351(3) . ?
O2 H2A 0.8505 . ?
O2 H2B 0.8500 . ?
O2 O5 0.728(11) . ?
O1 H1A 0.8762 . ?
O1 H1B 1.0315 . ?
O3 H3A 1.0985 . ?
O3 H3B 0.9921 . ?
O5 H2A 0.9724 . ?
O5 H2B 0.9358 . ?
O3A H3A 1.1269 . ?
O3A H3B 1.0356 . ?
O4 H4A 0.8509 . ?
O4 H4B 0.8501 . ?

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
N007 Zn01 N00G 112.15(9) . . ?
N007 Zn01 N00H 104.05(9) . . ?
N008 Zn01 N007 118.91(8) . . ?
N008 Zn01 N00G 104.14(9) . . ?
N008 Zn01 N00H 107.07(9) . . ?
N00G Zn01 N00H 110.40(10) . . ?
C00M N007 Zn01 117.43(15) . . ?
C00M N007 C00P 120.0(2) . . ?
C00P N007 Zn01 122.53(16) . . ?
C00L N008 Zn01 112.35(18) . . ?
C00R N008 Zn01 127.30(17) . . ?
C00R N008 C00L 120.3(2) . . ?
C00O N009 H009 118.2 . . ?
C00O N009 C00P 123.6(2) . . ?
C00P N009 H009 118.2 . . ?
C00M N00A H00A 118.1 . . ?
C00O N00A H00A 118.1 . . ?
C00O N00A C00M 123.8(2) . . ?
C00N N00B C00Q 115.0(2) . . ?
H00I N00C H00J 120.0 . . ?
C00N N00C H00I 120.0 . . ?
C00N N00C H00J 120.0 . . ?
C00S N00E C00Q 114.9(2) . . ?
C00R N00F H00F 118.0 2_656 . ?
C00R N00F H00F 118.0 . . ?
C00R N00F C00R 124.0(3) . 2_656 ?
Zn01 N00G H00B 109.5 . . ?
Zn01 N00G H00C 109.5 . . ?
Zn01 N00G H00D 109.5 . . ?
H00B N00G H00C 109.5 . . ?
H00B N00G H00D 109.5 . . ?
H00C N00G H00D 109.5 . . ?
Zn01 N00H H00E 109.5 . . ?
Zn01 N00H H00G 109.5 . . ?
Zn01 N00H H00H 109.5 . . ?
H00E N00H H00G 109.5 . . ?
H00E N00H H00H 109.5 . . ?
H00G N00H H00H 109.5 . . ?
H00K N00J H00L 120.0 . . ?
C00Q N00J H00K 120.0 . . ?
C00Q N00J H00L 120.0 . . ?
H00M N00K H00N 122(4) . . ?
C00S N00K H00M 119(3) . . ?
C00S N00K H00N 117(3) . . ?
O002 C00L N008 119.48(15) . 2_656 ?
O002 C00L N008 119.48(15) . . ?
N008 C00L N008 121.0(3) . 2_656 ?
O003 C00M N007 122.0(2) . . ?
O003 C00M N00A 119.2(2) . . ?
N007 C00M N00A 118.7(2) . . ?
N00B C00N N1 125.4(2) . . ?
N00C C00N N00B 117.3(2) . . ?
N00C C00N N1 117.3(2) . . ?
O004 C00O N009 122.7(2) . . ?
O004 C00O N00A 122.3(2) . . ?
N009 C00O N00A 115.0(2) . . ?
O005 C00P N007 122.1(2) . . ?
O005 C00P N009 119.1(2) . . ?
N007 C00P N009 118.7(2) . . ?
N00E C00Q N00B 124.6(2) . . ?
N00J C00Q N00B 117.7(2) . . ?
N00J C00Q N00E 117.7(2) . . ?
O006 C00R N008 123.3(2) . . ?
O006 C00R N00F 119.5(2) . . ?
N008 C00R N00F 117.2(2) . . ?
N00E C00S N00K 117.3(2) . . ?
N00E C00S N1 125.8(2) . . ?
N00K C00S N1 116.8(2) . . ?
H2A O2 H2B 104.5 . . ?
O5 O2 H2A 75.6 . . ?
O5 O2 H2B 72.3 . . ?
C00N N1 C00S 114.1(2) . . ?
H1A O1 H1B 94.2 . . ?
H3A O3 H3B 98.9 . . ?
O2 O5 H2A 57.9 . . ?
O2 O5 H2B 59.9 . . ?
H2A O5 H2B 89.6 . . ?
H3A O3A H3B 94.6 . . ?
H4A O4 H4B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 N007 C00M O003 -5.5(3) . . . . ?
Zn01 N007 C00M N00A 173.83(17) . . . . ?
Zn01 N007 C00P O005 5.3(3) . . . . ?
Zn01 N007 C00P N009 -174.71(16) . . . . ?
Zn01 N008 C00L O002 1.49(15) . . . . ?
Zn01 N008 C00L N008 -178.51(15) . . . 2_656 ?
Zn01 N008 C00R O006 -2.0(4) . . . . ?
Zn01 N008 C00R N00F 178.79(13) . . . . ?
N00B C00N N1 C00S 1.9(4) . . . . ?
N00C C00N N1 C00S -177.8(2) . . . . ?
N00E C00S N1 C00N -2.1(4) . . . . ?
N00K C00S N1 C00N 176.9(2) . . . . ?
C00L N008 C00R O006 -179.4(2) . . . . ?
C00L N008 C00R N00F 1.4(3) . . . . ?
C00M N007 C00P O005 -176.7(2) . . . . ?
C00M N007 C00P N009 3.4(3) . . . . ?
C00M N00A C00O O004 178.1(2) . . . . ?
C00M N00A C00O N009 -2.1(3) . . . . ?
C00N N00B C00Q N00E -0.1(3) . . . . ?
C00N N00B C00Q N00J -179.6(2) . . . . ?
C00O N009 C00P O005 178.3(2) . . . . ?
C00O N009 C00P N007 -1.7(4) . . . . ?
C00O N00A C00M O003 -176.8(2) . . . . ?
C00O N00A C00M N007 3.8(4) . . . . ?
C00P N007 C00M O003 176.3(2) . . . . ?
C00P N007 C00M N00A -4.3(3) . . . . ?
C00P N009 C00O O004 -179.2(2) . . . . ?
C00P N009 C00O N00A 1.0(3) . . . . ?
C00Q N00B C00N N00C 178.8(2) . . . . ?
C00Q N00B C00N N1 -0.9(4) . . . . ?
C00Q N00E C00S N00K -177.7(2) . . . . ?
C00Q N00E C00S N1 1.2(4) . . . . ?
C00R N008 C00L O002 179.28(17) . . . . ?
C00R N008 C00L N008 -0.73(17) . . . 2_656 ?
C00R N00F C00R O006 -179.9(3) 2_656 . . . ?
C00R N00F C00R N008 -0.69(16) 2_656 . . . ?
C00S N00E C00Q N00B 0.0(4) . . . . ?
C00S N00E C00Q N00J 179.5(2) . . . . ?

_olex2_date_sample_data_collection 2019-06-27
_olex2_submission_original_sample_id CA-M-Zn
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.909
