# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_CuHHTP
_database_code_depnum_ccdc_archive 'CCDC 2518426'
loop_
_audit_author_name
_audit_author_address
'Goulielmina Anyfanti'
;Istituto Italiano di Tecnologia
Italy
;
_audit_update_record             
;
2025-12-23 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        Cu-HHTP
_chemical_formula_moiety         'C36 H12 Cu3 O12 [+ 3 H2O]'
_chemical_formula_sum            'C36 H12 Cu3 O12 [+ 3 H2O]'
_chemical_formula_weight         827.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Cu Cu 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'

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

_cell_length_a                   3.590(2)
_cell_length_b                   19.61(2)
_cell_length_c                   20.698(17)
_cell_angle_alpha                63.61(8)
_cell_angle_beta                 89.91(5)
_cell_angle_gamma                88.71(7)
_cell_volume                     1305(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5708
_cell_measurement_temperature    100
_cell_measurement_theta_max      1.94
_cell_measurement_theta_min      0.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             137
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.0002
_exptl_crystal_size_min          0.0002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1808
_diffrn_reflns_av_unetI/netI     0.2090
_diffrn_reflns_Laue_measured_fraction_full 0.762
_diffrn_reflns_Laue_measured_fraction_max 0.762
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5708
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        0.970
_diffrn_reflns_theta_max         0.970
_diffrn_reflns_theta_min         0.090
_diffrn_ambient_temperature      100
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'single-electron detector MEDIPIX'
_diffrn_measured_fraction_theta_full 0.762
_diffrn_measured_fraction_theta_max 0.762
_diffrn_measurement_device       'Transmission Electron Microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_computing.sample_tracking       'Libra EDT (Faye Diouf, 2025)'
_diffrn_measurement_method       ?
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_source                   '120 kV Electron Microscope'
_diffrn_source_type              'LaB6 gun'
_diffrn_source.ed_diffracting_area_selection probe
_diffrn_source_syze              '300 nm electron beam in NBED'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1227
_reflns_number_total             2170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1999
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4150P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4824
_refine_ls_wR_factor_ref         0.5529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C8 = C8-C7 = C7-C1 = C2-C1 = C2-C10 = C9-C10 = C3-C2 = C6-C1 = C6-C5 = C5-
 C4 = C4-C3 = C4-C14 = C14-C13 = C13-C12 = C12-C11 = C3-C11 = C5-C15 = C16-C15 =
  C17-C16 = C18-C17 = C6-C18
 1.4 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2.4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.4A
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C14(H14), C7(H7), C15(H15), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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
Cu3 Cu 0.000000 0.500000 1.000000 0.110(4) Uiso 1 2 d S U P . .
C11 C 0.077(3) 0.7997(6) 0.5391(6) 0.025(3) Uiso 1 1 d D U . . .
H11 H 0.160477 0.800620 0.495192 0.18(6) Uiso 1 1 calc R . . . .
C13 C -0.233(3) 0.8687(7) 0.6022(6) 0.036(3) Uiso 1 1 d D U . . .
C3 C 0.136(3) 0.7354(7) 0.6029(6) 0.029(3) Uiso 1 1 d D U . . .
O4 O -0.416(3) 0.9274(6) 0.5981(5) 0.038(3) Uiso 1 1 d . U . . .
C10 C 0.423(3) 0.6658(7) 0.5394(6) 0.026(3) Uiso 1 1 d D U . . .
H10 H 0.373976 0.709372 0.494961 0.049(18) Uiso 1 1 calc R . . . .
O3 O -0.173(3) 0.9308(7) 0.4783(6) 0.041(3) Uiso 1 1 d . U . . .
C6 C 0.305(3) 0.6055(7) 0.7364(6) 0.036(3) Uiso 1 1 d D U . . .
C2 C 0.321(3) 0.6697(7) 0.6034(6) 0.032(3) Uiso 1 1 d D U . . .
C8 C 0.730(3) 0.5388(7) 0.6023(6) 0.037(3) Uiso 1 1 d D U . . .
C12 C -0.113(3) 0.8661(7) 0.5384(6) 0.035(3) Uiso 1 1 d D U . . .
O1 O 0.917(3) 0.4784(7) 0.5999(6) 0.044(3) Uiso 1 1 d . U . . .
C9 C 0.597(3) 0.6007(7) 0.5365(6) 0.032(3) Uiso 1 1 d D U . . .
C14 C -0.145(3) 0.8069(7) 0.6687(7) 0.038(3) Uiso 1 1 d D U . . .
H14 H -0.206017 0.809043 0.712447 0.09(3) Uiso 1 1 calc R . . . .
O2 O 0.676(3) 0.5886(7) 0.4798(6) 0.046(3) Uiso 1 1 d . U . . .
C7 C 0.620(4) 0.5405(8) 0.6688(7) 0.046(4) Uiso 1 1 d D U . . .
H7 H 0.683632 0.498453 0.713491 0.10(3) Uiso 1 1 calc R . . . .
C15 C 0.012(4) 0.6740(9) 0.8016(7) 0.056(4) Uiso 1 1 d D U . . .
H15 H -0.090091 0.718988 0.801826 0.17(6) Uiso 1 1 calc R . . . .
C18 C 0.348(4) 0.5433(9) 0.7999(7) 0.059(4) Uiso 1 1 d D U . . .
H18 H 0.456581 0.498706 0.799845 0.11(3) Uiso 1 1 calc R . . . .
C4 C 0.039(3) 0.7393(7) 0.6702(6) 0.033(3) Uiso 1 1 d D U . . .
C1 C 0.424(3) 0.6020(7) 0.6691(6) 0.037(3) Uiso 1 1 d D U . . .
C17 C 0.241(5) 0.5406(10) 0.8666(9) 0.074(4) Uiso 1 1 d D U . . .
O6 O 0.267(5) 0.4817(10) 0.9276(9) 0.088(4) Uiso 1 1 d . U . . .
C5 C 0.130(3) 0.6715(7) 0.7363(6) 0.038(3) Uiso 1 1 d D U . . .
O5 O -0.063(5) 0.6084(10) 0.9280(9) 0.092(4) Uiso 1 1 d . U . . .
C16 C 0.059(5) 0.6050(10) 0.8658(9) 0.076(4) Uiso 1 1 d D U . . .
Cu1 Cu 1.000000 0.500000 0.500000 0.053(2) Uiso 1 2 d S U P . .
Cu2 Cu -0.500000 1.000000 0.500000 0.046(2) Uiso 1 2 d S 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
Cu3 O6 1.937(17) . ?
Cu3 O6 1.937(17) 2_567 ?
Cu3 O5 1.988(17) 2_567 ?
Cu3 O5 1.988(17) . ?
C11 H11 0.9500 . ?
C11 C3 1.374(14) . ?
C11 C12 1.451(16) . ?
C13 O4 1.283(17) . ?
C13 C12 1.408(16) . ?
C13 C14 1.402(14) . ?
C3 C2 1.432(15) . ?
C3 C4 1.469(15) . ?
O4 Cu2 1.912(10) . ?
C10 H10 0.9500 . ?
C10 C2 1.410(15) . ?
C10 C9 1.433(16) . ?
O3 C12 1.338(14) . ?
O3 Cu2 1.973(12) . ?
C6 C18 1.344(15) . ?
C6 C1 1.487(16) . ?
C6 C5 1.423(16) . ?
C2 C1 1.458(15) . ?
C8 O1 1.368(17) . ?
C8 C9 1.436(15) . ?
C8 C7 1.448(17) . ?
O1 Cu1 1.941(11) . ?
C9 O2 1.325(16) . ?
C14 H14 0.9500 . ?
C14 C4 1.456(16) . ?
O2 Cu1 1.953(11) . ?
C7 H7 0.9500 . ?
C7 C1 1.384(16) . ?
C15 H15 0.9500 . ?
C15 C5 1.437(17) . ?
C15 C16 1.420(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.412(19) . ?
C4 C5 1.454(15) . ?
C17 O6 1.28(2) . ?
C17 C16 1.403(19) . ?
O5 C16 1.39(2) . ?

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
O6 Cu3 O6 179.999(16) . 2_567 ?
O6 Cu3 O5 88.2(7) 2_567 2_567 ?
O6 Cu3 O5 91.8(7) 2_567 . ?
O6 Cu3 O5 91.8(7) . 2_567 ?
O6 Cu3 O5 88.2(7) . . ?
O5 Cu3 O5 179.997(15) 2_567 . ?
C3 C11 H11 119.8 . . ?
C3 C11 C12 120.4(10) . . ?
C12 C11 H11 119.8 . . ?
O4 C13 C12 119.5(11) . . ?
O4 C13 C14 121.6(11) . . ?
C14 C13 C12 118.9(11) . . ?
C11 C3 C2 120.3(10) . . ?
C11 C3 C4 117.9(10) . . ?
C2 C3 C4 121.5(10) . . ?
C13 O4 Cu2 111.3(9) . . ?
C2 C10 H10 117.7 . . ?
C2 C10 C9 124.6(10) . . ?
C9 C10 H10 117.7 . . ?
C12 O3 Cu2 109.5(7) . . ?
C18 C6 C1 119.2(11) . . ?
C18 C6 C5 118.1(11) . . ?
C5 C6 C1 122.6(10) . . ?
C3 C2 C1 123.7(10) . . ?
C10 C2 C3 122.2(10) . . ?
C10 C2 C1 114.1(10) . . ?
O1 C8 C9 119.7(11) . . ?
O1 C8 C7 123.3(11) . . ?
C9 C8 C7 116.7(11) . . ?
C13 C12 C11 122.2(10) . . ?
O3 C12 C11 123.2(10) . . ?
O3 C12 C13 114.5(11) . . ?
C8 O1 Cu1 109.2(8) . . ?
C10 C9 C8 119.0(10) . . ?
O2 C9 C10 129.5(11) . . ?
O2 C9 C8 111.4(10) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C4 119.4(11) . . ?
C4 C14 H14 120.3 . . ?
C9 O2 Cu1 115.0(8) . . ?
C8 C7 H7 119.2 . . ?
C1 C7 C8 121.7(12) . . ?
C1 C7 H7 119.2 . . ?
C5 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
C16 C15 C5 115.7(13) . . ?
C6 C18 H18 118.2 . . ?
C6 C18 C17 123.6(15) . . ?
C17 C18 H18 118.2 . . ?
C14 C4 C3 120.8(10) . . ?
C5 C4 C3 115.6(10) . . ?
C5 C4 C14 123.6(10) . . ?
C2 C1 C6 113.9(10) . . ?
C7 C1 C6 123.1(11) . . ?
C7 C1 C2 123.0(11) . . ?
O6 C17 C18 125.1(16) . . ?
O6 C17 C16 116.8(15) . . ?
C16 C17 C18 117.8(16) . . ?
C17 O6 Cu3 109.9(12) . . ?
C6 C5 C15 122.2(11) . . ?
C6 C5 C4 122.6(10) . . ?
C15 C5 C4 115.1(11) . . ?
C16 O5 Cu3 101.0(13) . . ?
C17 C16 C15 122.3(15) . . ?
O5 C16 C15 114.8(15) . . ?
O5 C16 C17 122.8(16) . . ?
O1 Cu1 O1 180.0 2_766 . ?
O1 Cu1 O2 83.7(5) . . ?
O1 Cu1 O2 96.3(5) 2_766 . ?
O1 Cu1 O2 83.7(5) 2_766 2_766 ?
O1 Cu1 O2 96.3(5) . 2_766 ?
O2 Cu1 O2 180.0 2_766 . ?
O4 Cu2 O4 180.0 2_476 . ?
O4 Cu2 O3 84.0(5) . . ?
O4 Cu2 O3 96.0(5) 2_476 . ?
O4 Cu2 O3 84.0(5) 2_476 2_476 ?
O4 Cu2 O3 96.0(5) . 2_476 ?
O3 Cu2 O3 180.0 2_476 . ?

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
Cu3 O5 C16 C15 174.0(12) . . . . ?
Cu3 O5 C16 C17 -11(2) . . . . ?
C11 C3 C2 C10 -4.8(19) . . . . ?
C11 C3 C2 C1 174.3(11) . . . . ?
C11 C3 C4 C14 5.6(18) . . . . ?
C11 C3 C4 C5 -176.0(10) . . . . ?
C13 C14 C4 C3 0.3(19) . . . . ?
C13 C14 C4 C5 -178.0(11) . . . . ?
C3 C11 C12 C13 2.1(19) . . . . ?
C3 C11 C12 O3 178.8(11) . . . . ?
C3 C2 C1 C6 2.4(18) . . . . ?
C3 C2 C1 C7 -176.5(13) . . . . ?
C3 C4 C5 C6 0.6(18) . . . . ?
C3 C4 C5 C15 -176.0(12) . . . . ?
O4 C13 C12 C11 -176.6(11) . . . . ?
O4 C13 C12 O3 6.5(19) . . . . ?
O4 C13 C14 C4 175.6(13) . . . . ?
C10 C2 C1 C6 -178.4(11) . . . . ?
C10 C2 C1 C7 2.7(18) . . . . ?
C10 C9 O2 Cu1 168.6(11) . . . . ?
C6 C18 C17 O6 177.6(16) . . . . ?
C6 C18 C17 C16 4(3) . . . . ?
C2 C3 C4 C14 179.3(11) . . . . ?
C2 C3 C4 C5 -2.3(18) . . . . ?
C2 C10 C9 C8 -9.9(19) . . . . ?
C2 C10 C9 O2 173.7(12) . . . . ?
C8 C9 O2 Cu1 -8.0(14) . . . . ?
C8 C7 C1 C6 179.8(12) . . . . ?
C8 C7 C1 C2 -1(2) . . . . ?
C12 C11 C3 C2 179.5(12) . . . . ?
C12 C11 C3 C4 -6.7(17) . . . . ?
C12 C13 O4 Cu2 2.1(16) . . . . ?
C12 C13 C14 C4 -4.9(18) . . . . ?
O1 C8 C9 C10 -175.9(12) . . . . ?
O1 C8 C9 O2 1.1(17) . . . . ?
O1 C8 C7 C1 -178.6(12) . . . . ?
C9 C10 C2 C3 -177.8(11) . . . . ?
C9 C10 C2 C1 3.0(18) . . . . ?
C9 C8 O1 Cu1 6.2(15) . . . . ?
C9 C8 C7 C1 -5(2) . . . . ?
C14 C13 O4 Cu2 -178.4(9) . . . . ?
C14 C13 C12 C11 3.9(19) . . . . ?
C14 C13 C12 O3 -173.0(11) . . . . ?
C14 C4 C5 C6 178.9(13) . . . . ?
C14 C4 C5 C15 2.3(18) . . . . ?
C7 C8 O1 Cu1 179.2(11) . . . . ?
C7 C8 C9 C10 10.6(17) . . . . ?
C7 C8 C9 O2 -172.4(12) . . . . ?
C18 C6 C1 C2 172.7(11) . . . . ?
C18 C6 C1 C7 -8(2) . . . . ?
C18 C6 C5 C15 2(2) . . . . ?
C18 C6 C5 C4 -174.1(12) . . . . ?
C18 C17 O6 Cu3 -169.1(15) . . . . ?
C18 C17 C16 C15 -6(3) . . . . ?
C18 C17 C16 O5 179.3(16) . . . . ?
C4 C3 C2 C10 -178.4(11) . . . . ?
C4 C3 C2 C1 0.7(19) . . . . ?
C1 C6 C18 C17 -179.2(14) . . . . ?
C1 C6 C5 C15 179.1(12) . . . . ?
C1 C6 C5 C4 3(2) . . . . ?
O6 C17 C16 C15 179.9(16) . . . . ?
O6 C17 C16 O5 5(3) . . . . ?
C5 C6 C18 C17 -2(2) . . . . ?
C5 C6 C1 C2 -4.1(19) . . . . ?
C5 C6 C1 C7 174.8(12) . . . . ?
C5 C15 C16 C17 6(2) . . . . ?
C5 C15 C16 O5 -179.0(15) . . . . ?
C16 C15 C5 C6 -4(2) . . . . ?
C16 C15 C5 C4 172.6(12) . . . . ?
C16 C17 O6 Cu3 4(2) . . . . ?
Cu2 O3 C12 C11 172.0(10) . . . . ?
Cu2 O3 C12 C13 -11.1(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.662 0.000 0.000 715.0 60.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_ATOM007_CuHHTP              
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The refinement was conducted on 3D Electron diffraction 
data using a kinematical approach.For this reason, all atoms were 
refined with one isotropic displacement parameter.
;
_vrf_THETM01_CuHHTP              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The high beam sentivitiy and defectivity of the sample
hampered the acquisition of high-resolution data. 
;
_vrf_RINTA01_CuHHTP              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT029_CuHHTP              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.762 Why?  
RESPONSE: The data have been collected in continuous rotation mode by 
rotating a single crystal around a unique axis.The presence of missing 
wedges related to the limited angular tilt range is responsible of 
a reduced data completeness.
;
_vrf_PLAT084_CuHHTP              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT201_CuHHTP              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         27 Report
RESPONSE: The refinement was conducted on 3D Electron diffraction 
data using a kinematical approach.For this reason, all atoms were 
refined with one isotropic displacement parameter.
;
_vrf_PLAT020_CuHHTP              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.181 Report
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT082_CuHHTP              
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT911_CuHHTP              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.506        675 Report
RESPONSE: The data have been collected in continuous rotation mode by 
rotating a single crystal around a unique axis.The presence of missing 
wedges related to the limited angular tilt range is responsible of 
a reduced data completeness.
;
# end Validation Reply Form
