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

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

data_m_1383_1384_1385_d08
_database_code_depnum_ccdc_archive 'CCDC 2418698'
loop_
_audit_author_name
_audit_author_address
'Jeremiah Tidey'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2025-01-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_m_1383_1384_1385_d08 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data constitue the merging of three electron diffraction data-
 sets and the Rint of the resulting dataset is entirely typical, if not good.
 This is owed to different impacts of dynamical effects across the various
 samples serving to significantly reduce internal agreement. These are
 expected to average out in the refinement to improve model statistics.
;
_vrf_PLAT020_m_1383_1384_1385_d08 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.202 Report
RESPONSE: The data constitue the merging of three electron diffraction data-
 sets and the Rint of the resulting dataset is entirely typical, if not good.
 This is owed to different impacts of dynamical effects across the various
 samples serving to significantly reduce internal agreement. These are
 expected to average out in the refinement to improve model statistics.
;
_vrf_PLAT911_m_1383_1384_1385_d08 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        168 Report
RESPONSE: The sample exhibits significant preferred orientation from the 
 crystal habit being of relatively large slab-like formations. Further to
 this, a number of reflections were treated as significantly dynamical
 outliers, resulting in a further decrease in the data completeness.
;
_vrf_PLAT974_m_1383_1384_1385_d08 
;
PROBLEM: Check Calcd Negative Resid. Density on       Zn1      -1.71 eA-3  
RESPONSE: This calcuated residual does not match (at all) with the residual
 electrostatic potentials calculated by the program. In our case, we observe
 that the residual potentials in our refinement are about the level of the
 noise. Thus, we conclude there to be an error here in how Platon/CheckCIF
 assess these for electron diffraction data. This is congruent with other
 recent submissions.
;
# end Validation Reply Form


_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_chemical_formula_moiety         'C8 H9 N O6 Zn'
_chemical_formula_sum            'C8 H9 N O6 Zn'
_chemical_formula_weight         280.551
_chemical_oxdiff_formula         C8H9NO6Zn
_chemical_oxdiff_usercomment     
;
 2024NCS0814, S010010, TF-Sila-25 sonicated in Et2O and drop cast (~2x60uL)
 onto holey carbon, flash froze and loaded ~115K, CSD: SIWVEA'
;
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00000 0.00000 0.60000 0.13600 0.54700 1.22500 40.93800 0.37400 3.27800
13.01300 0.00000 'Custom 4-Gaussian' custom
H 0.00000 0.00000 0.12900 0.03600 0.12700 0.23600 37.73700 0.55300 3.77200
13.51800 0.00000 'Custom 4-Gaussian' custom
N 0.00000 0.00000 0.48200 0.13500 0.51900 1.07500 31.52600 0.32400 2.60700
10.01700 0.00000 'Custom 4-Gaussian' custom
O 0.00000 0.00000 0.39200 0.14400 0.51100 0.93700 25.67500 0.30600 2.27200
8.27000 0.00000 'Custom 4-Gaussian' custom
Zn 0.00000 0.00000 1.66500 0.60000 1.77600 2.01800 60.12000 0.36000 2.76900
15.49200 0.00000 'Custom 4-Gaussian' custom

_diffrn_oxdiff_scatteringfactors_ed 
'UCLA (2022) https://srv.mbi.ucla.edu/faes/data'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5078(15)
_cell_length_b                   6.4427(6)
_cell_length_c                   14.9087(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.172(10)
_cell_angle_gamma                90
_cell_volume                     909.53(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      1.1220
_cell_measurement_theta_min      0.0940
_exptl_crystal_description       'microcrystalline slab'
_exptl_crystal_colour            colourless
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             179.960
_diffrn_reflns_av_R_equivalents  0.2020
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 0.8965
_diffrn_reflns_Laue_measured_fraction_max 0.9003
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12093
_diffrn_reflns_point_group_measured_fraction_full 0.8965
_diffrn_reflns_point_group_measured_fraction_max 0.9003
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         0.90
_diffrn_reflns_theta_min         0.12
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      100(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.8965
_diffrn_measured_fraction_theta_max 0.9003
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  40.00   0.20    0.40    --    0.00   0.00   0.00  550
  2  ω    -62.20  62.00   0.20    0.40    --    0.00   0.00   0.00  621
  3  ω    -65.00  23.00   0.20    0.40    --    0.00   0.00   0.00  440
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026461865
_diffrn_orient_matrix_UB_12      -0.0000042522
_diffrn_orient_matrix_UB_13      0.0001482843
_diffrn_orient_matrix_UB_21      0.0000007881
_diffrn_orient_matrix_UB_22      0.0038991953
_diffrn_orient_matrix_UB_23      0.0000053076
_diffrn_orient_matrix_UB_31      0.0000026063
_diffrn_orient_matrix_UB_32      0.0000004652
_diffrn_orient_matrix_UB_33      0.0016851809
_diffrn_oxdiff_digest_creation   
;
CAP 1.171.44.91a, AC 1.5-ac7-013
;
_diffrn_oxdiff_digest_hkl        
;
43c527a49abfc475b2ae465eb58dde56b9503c
;
_diffrn_oxdiff_digest_hkl_ed     
;
53f35de1bf32add995483ce4d3926b4de5957f
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02510
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1490
_reflns_number_total             1670
_reflns_special_details          
;
 7 reflections with Fc>>(Fo=0) were rejected in the final stages of refinement
 as outliers owed to the integration routine, along with 23 reflections for
 which Fo particularly disagreed with the general trend / distribution. These
 were tested with refinement and concluded to be more significantly affected
 by multiple diffraction and proved detrimental to the refinement.
;
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.78a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac7-013 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.8141
_refine_diff_density_min         -0.7746
_refine_diff_density_rms         0.2074
# Note, it is necessarily not density but electrostatic potential (V).
_refine_ls_d_res_high            0.8002
_refine_ls_d_res_low             6.1163
_refine_ls_extinction_coef       21919(1371)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1437
_refine_ls_restrained_S_all      0.9889
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+1.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2873
_refine_ls_wR_factor_ref         0.2966
_refine_special_details          
;
 An extinction correction was refined to broadly account for the impact of 
 multiple diffraction on the data in the kinematic approximation.

 Global rigid bond (RIGU) restraints were employed to eliminate non-positive
 definite ADPs and improve their physical shape.

 C-H H-atoms are placed at neutron standard distances.

 Water protons were placed by geometric constraint and, once the network was
 optimised, allowed to refine freely in the presence of 1,2 and 1,3 similar
 distance restraints (SADI).

 30 reflections were omitted as outliers in the final stages of refinement for
 which Fo particularly deviated from the general trend and spread, testing these
 with refinement and concluding them to be more significantly affected by multiple
 diffraction and of no merit to the refinement.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O15-H15a \\sim O15-H15b \\sim O16-H16b \\sim O16-H16a
 with sigma of 0.02
 H15a-H15b \\sim H16b-H16a
 with sigma of 0.02
 N7-H7b \\sim N7-H7a
 with sigma of 0.02
 C14-H14 \\sim C13-H13 \\sim C8-H8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
5.a Aromatic/amide H refined with riding coordinates and stretchable bonds:
 C8(H8), C13(H13), C14(H14)
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogen    mixed
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.8547(2) 0.5122(3) 0.62906(11) 0.0129(6) Uani 1.000000 . U
O2 O 0.9348(6) 0.6939(7) 0.7364(3) 0.0180(12) Uani 1.000000 . U
O16 O 0.9459(5) 0.7339(7) 0.5473(3) 0.0157(11) Uani 1.000000 D U
H16a H 0.893(3) 0.867(3) 0.5613(17) 0.0235(17) Uiso 1.000000 DR .
H16b H 0.924(3) 0.722(4) 0.4807(13) 0.0235(17) Uiso 1.000000 DR .
O4 O 0.9447(6) 0.8453(7) 0.8705(3) 0.0182(12) Uani 1.000000 . U
O15 O 0.7860(6) 0.3389(7) 0.5136(3) 0.0189(12) Uani 1.000000 D U
H15a H 0.763(3) 0.195(3) 0.5371(18) 0.0284(18) Uiso 1.000000 DR .
H15b H 0.862(3) 0.307(4) 0.4731(18) 0.0284(18) Uiso 1.000000 DR .
O11 O 0.3391(6) 0.1677(7) 0.8811(3) 0.0180(12) Uani 1.000000 . U
N7 N 0.7868(6) 0.3226(8) 0.7330(3) 0.0152(12) Uani 1.000000 D U
H7a H 0.746(3) 0.179(4) 0.7072(16) 0.0182(14) Uiso 1.000000 DR .
H7b H 0.884(3) 0.281(4) 0.7698(16) 0.0182(14) Uiso 1.000000 DR .
C3 C 0.8867(6) 0.7288(8) 0.8115(3) 0.0159(14) Uani 1.000000 . U
C8 C 0.5815(6) 0.3461(8) 0.8176(3) 0.0133(12) Uani 1.000000 D U
H8 H 0.5516(8) 0.188(3) 0.7944(5) 0.0160(15) Uiso 1.000000 DGR .
O12 O 0.2545(6) 0.4825(8) 0.9059(3) 0.0205(12) Uani 1.000000 . U
C9 C 0.4934(6) 0.4567(8) 0.8705(3) 0.0125(13) Uani 1.000000 . U
C6 C 0.7062(6) 0.4334(8) 0.7942(3) 0.0137(13) Uani 1.000000 . U
C10 C 0.3532(6) 0.3608(8) 0.8887(3) 0.0119(12) Uani 1.000000 . U
C5 C 0.7487(6) 0.6260(8) 0.8304(3) 0.0125(13) Uani 1.000000 . U
C13 C 0.5319(6) 0.6499(8) 0.9025(3) 0.0169(13) Uani 1.000000 D U
H13 H 0.4568(14) 0.7433(18) 0.9438(8) 0.0203(16) Uiso 1.000000 DGR .
C14 C 0.6610(6) 0.7326(8) 0.8853(3) 0.0163(13) Uani 1.000000 D U
H14 H 0.6950(9) 0.883(3) 0.9149(6) 0.0195(16) Uiso 1.000000 DGR .


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 O2 2.071(5) . ?
Zn1 O16 2.113(5) . ?
Zn1 O4 2.189(5) 2_746 ?
Zn1 O15 2.106(5) . ?
Zn1 O11 2.091(6) 2_656 ?
Zn1 N7 2.119(5) . ?
O2 C3 1.267(6) . ?
O16 H16a 1.021(18) . ?
O16 H16b 0.999(18) . ?
O4 C3 1.246(7) . ?
O15 H15a 1.024(19) . ?
O15 H15b 1.004(19) . ?
O11 C10 1.255(6) . ?
N7 H7a 1.06(2) . ?
N7 H7b 1.07(2) . ?
N7 C6 1.434(7) . ?
C3 C5 1.519(7) . ?
C8 H8 1.104(19) . ?
C8 C9 1.396(7) . ?
C8 C6 1.385(7) . ?
O12 C10 1.267(7) . ?
C9 C10 1.516(7) . ?
C9 C13 1.372(7) . ?
C6 C5 1.399(7) . ?
C5 C14 1.400(7) . ?
C13 H13 1.153(19) . ?
C13 C14 1.384(7) . ?
C14 H14 1.101(19) . ?

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
O16 Zn1 O2 85.5(2) . . ?
O4 Zn1 O2 90.9(2) 2_746 . ?
O4 Zn1 O16 86.0(2) 2_746 . ?
O15 Zn1 O2 175.2(2) . . ?
O15 Zn1 O16 90.0(2) . . ?
O15 Zn1 O4 87.0(2) . 2_746 ?
O11 Zn1 O2 92.6(2) 2_656 . ?
O11 Zn1 O16 92.2(2) 2_656 . ?
O11 Zn1 O4 176.0(2) 2_656 2_746 ?
O11 Zn1 O15 89.3(2) 2_656 . ?
N7 Zn1 O2 82.9(2) . . ?
N7 Zn1 O16 168.2(2) . . ?
N7 Zn1 O4 92.14(19) . 2_746 ?
N7 Zn1 O15 101.5(2) . . ?
N7 Zn1 O11 90.3(2) . 2_656 ?
C3 O2 Zn1 130.3(4) . . ?
H16a O16 Zn1 102.5(15) . . ?
H16b O16 Zn1 117.6(17) . . ?
H16b O16 H16a 102(2) . . ?
C3 O4 Zn1 128.9(4) . 2_756 ?
H15a O15 Zn1 105.1(17) . . ?
H15b O15 Zn1 114.4(19) . . ?
H15b O15 H15a 102(2) . . ?
C10 O11 Zn1 124.6(4) . 2_646 ?
H7a N7 Zn1 111.3(14) . . ?
H7b N7 Zn1 102.4(15) . . ?
H7b N7 H7a 104(2) . . ?
C6 N7 Zn1 113.2(4) . . ?
C6 N7 H7a 117.7(16) . . ?
C6 N7 H7b 106.8(14) . . ?
O4 C3 O2 124.0(6) . . ?
C5 C3 O2 118.2(5) . . ?
C5 C3 O4 117.8(5) . . ?
C9 C8 H8 119.8(3) . . ?
C6 C8 H8 119.8(3) . . ?
C6 C8 C9 120.4(5) . . ?
C10 C9 C8 118.4(5) . . ?
C13 C9 C8 120.4(5) . . ?
C13 C9 C10 121.2(5) . . ?
C8 C6 N7 118.5(5) . . ?
C5 C6 N7 122.3(5) . . ?
C5 C6 C8 119.2(5) . . ?
O12 C10 O11 123.8(6) . . ?
C9 C10 O11 118.5(5) . . ?
C9 C10 O12 117.6(5) . . ?
C6 C5 C3 122.7(5) . . ?
C14 C5 C3 117.7(5) . . ?
C14 C5 C6 119.6(5) . . ?
H13 C13 C9 120.1(3) . . ?
C14 C13 C9 119.8(5) . . ?
C14 C13 H13 120.1(3) . . ?
C13 C14 C5 120.3(5) . . ?
H14 C14 C5 119.8(3) . . ?
H14 C14 C13 119.8(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
Zn1 O2 C3 O4 -178.8(5) . . . . ?
Zn1 O2 C3 C5 0.0(6) . . . . ?
Zn1 O4 C3 O2 -3.4(6) 2_756 . . . ?
Zn1 O4 C3 C5 177.7(5) 2_756 . . . ?
Zn1 O11 C10 O12 12.2(5) 2_646 . . . ?
Zn1 O11 C10 C9 -163.9(4) 2_646 . . . ?
Zn1 N7 C6 C8 133.4(4) . . . . ?
Zn1 N7 C6 C5 -46.4(5) . . . . ?
O2 C3 C5 C6 30.4(7) . . . . ?
O2 C3 C5 C14 -148.5(6) . . . . ?
O4 C3 C5 C6 -150.7(5) . . . . ?
O4 C3 C5 C14 30.4(7) . . . . ?
O11 C10 C9 C8 21.9(6) . . . . ?
O11 C10 C9 C13 -160.1(5) . . . . ?
N7 C6 C8 C9 -174.2(5) . . . . ?
N7 C6 C5 C3 -2.9(7) . . . . ?
N7 C6 C5 C14 176.0(5) . . . . ?
C3 C5 C6 C8 177.4(5) . . . . ?
C3 C5 C14 C13 177.9(5) . . . . ?
C8 C9 C10 O12 -154.4(5) . . . . ?
C8 C9 C13 C14 -2.4(6) . . . . ?
C8 C6 C5 C14 -3.7(6) . . . . ?
O12 C10 C9 C13 23.6(6) . . . . ?
C9 C13 C14 C5 4.2(6) . . . . ?
C6 C5 C14 C13 -1.1(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   9959
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.786
_oxdiff_exptl_absorpt_empirical_full_min 0.583
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O16 H16a 1 1
O16 H16b 1 1
H16b H16a 1 2
O15 H15a 1 1
O15 H15b 1 1
H15a H15b 1 2
N7 H7a 1 3
N7 H7b 1 3
C8 H8 1 4
C13 H13 1 4
C14 H14 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.0120 0.0107 0.0131
2 0.0200 1.5722 0.0033 0.0033
3 0.0200 1.0634 0.0047 0.0047
4 0.0200 1.1195 0.0237 0.0335

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Zn1 O2 0.002000 -0.001420 0.000480 -0.001308
Zn1 O16 0.002000 0.001837 -0.000495 -0.001690
Zn1 O15 0.002000 0.002398 0.002902 -0.003701
Zn1 N7 0.002000 0.000664 -0.000118 -0.001169
Zn1 C3 0.003000 0.001025 -0.000308 0.000093
Zn1 C6 0.003000 -0.000450 0.000655 -0.000948
O2 O16 0.003000 -0.002480 -0.000559 -0.001329
O2 O4 0.003000 0.002580 0.001510 0.000209
O2 O15 0.003000 0.001046 0.002407 -0.002198
O2 N7 0.003000 0.004616 0.001321 -0.001326
O2 C3 0.002000 0.000401 -0.000517 0.001336
O2 C5 0.003000 -0.001447 0.000718 0.002703
O16 O15 0.003000 0.002518 -0.002386 0.001181
O16 N7 0.003000 0.002690 0.000944 0.000648
O4 C3 0.002000 0.000007 -0.001066 -0.000622
O4 C5 0.003000 -0.002111 -0.000487 -0.000970
O15 N7 0.003000 0.001154 -0.002547 0.005761
O11 O12 0.003000 -0.004436 0.002545 0.000876
O11 C9 0.003000 0.004419 -0.002607 0.001644
O11 C10 0.002000 0.000624 -0.000899 0.000553
N7 C8 0.003000 -0.001101 -0.002694 0.002633
N7 C6 0.002000 0.001575 -0.000223 0.000264
N7 C5 0.003000 0.003365 -0.001095 0.001706
C3 C6 0.003000 0.000514 -0.002227 -0.001232
C3 C5 0.002000 -0.000842 0.000460 -0.000704
C3 C14 0.003000 -0.002251 0.001809 0.001190
C8 C9 0.002000 0.000735 -0.000148 -0.000350
C8 C6 0.002000 -0.000077 -0.000699 -0.001137
C8 C10 0.003000 0.001921 0.002489 -0.000234
C8 C5 0.003000 -0.000321 -0.000026 0.000510
C8 C13 0.003000 0.003594 -0.002168 -0.001443
O12 C9 0.003000 -0.000786 -0.006137 0.007750
O12 C10 0.002000 -0.001288 -0.002714 0.002091
C9 C6 0.003000 -0.000809 0.000982 -0.001529
C9 C10 0.002000 0.001630 0.000954 -0.000462
C9 C13 0.002000 0.000849 -0.000544 -0.000947
C9 C14 0.003000 -0.003415 0.002806 0.000635
C6 C5 0.002000 -0.001035 0.000936 0.000750
C6 C14 0.003000 -0.001978 0.001128 0.001785
C10 C13 0.003000 0.000799 0.002510 -0.001432
C5 C13 0.003000 0.000834 0.000031 -0.000067
C5 C14 0.002000 -0.000926 0.000446 0.000257
C13 C14 0.002000 -0.001614 0.000884 -0.000181

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O16 0.0050

