# 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_Cu(trz2An)_monoclinic_phase
_database_code_depnum_ccdc_archive 'CCDC 2476600'
_audit_update_record             
;
2025-07-28 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
#==============================================================================

# 1. SUBMISSION DETAILS

_audit_creation_method           TOPAS_R_V.3.0
_iucr_compatibility_tag          ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

#==============================================================================

#  CHEMICAL DATA

_chemical_name_systematic        
;
Copper(bis-triazolylanilate) trihydrate. Monoclinic phase
;
_chemical_formula_sum            'C10 H10 Cu N6 O7'
_chemical_formula_weight         389.77

_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_compound_source        'chemical synthesis'

_chemical_name_common            'Copper(bis-triazolylanilate) hydrate'
#==============================================================================


# CRYSTAL DATA

loop_

_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
Cu Cu 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA


_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   P21/n
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.37615(17)
_cell_length_b                   9.98251(28)
_cell_length_c                   8.03898(20)
_cell_angle_alpha                90
_cell_angle_beta                 92.4867(50)
_cell_angle_gamma                90
_cell_volume                     751.720(32)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)


_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             382
_exptl_crystal_description       powders


# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.02 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     irregular
_pd_char_colour                  orange # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    2.54 #mm-1'
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker AXS Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     1.5418
#   CuK\a~1~ 1.54056
#   CuK\a~2~ 1.54439
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5001
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_data_reduction        ?
_computing_structure_solution    
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_structure_refinement  
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================


# REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; Rigid body used in Topas z-matrx formulation
   
rigid	
z_matrix B
z_matrix C5   B   1.39
z_matrix C1   B   1.39  C5  68
z_matrix C2   B   1.46  C5 124  C1  0
z_matrix O1   C1  1.25  C5 115  B  180
z_matrix O2   C5  1.25  C1 115  B  180
z_matrix N2   C2  1.44  C1 120  C5 180
z_matrix C3   N2  1.32  C2 126  C1 180
z_matrix N3   N2  1.32  C2 126  C1   0
z_matrix C4   N3  1.32  N2 108  C2 180
z_matrix N1   C3  1.32  N2 108  C2 180
z_matrix H1   C3  0.95  N2 126  C2   0
z_matrix H2   C4  0.95  N3 126  N2 180

Rotate_about_points ( @  91.50891`_0.65015, C2, N2, "N1 N3 C3 C4 H1 H2")
Rotate_about_axies (@ -181.8198`_0.2683, @ 145.3133`_0.1848, @ -64.0821`_0.1666)
Translate (0.5, 0.5, 0)  
;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.035
_pd_proc_ls_prof_wR_factor       0.051
_pd_proc_ls_prof_wR_expected     0.018
_refine_ls_R_I_factor            0.014 #R(Bragg)

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc # '1/[Y~i~]'
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   2.73

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        12
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu Cu 2 0.5 0.5 0.5 1 3.82(11)
B B 2 0.5 0.5 0.0 0 3.82(11)
O1 O 4 0.5607005 0.3743133 0.2820391 1 3.82(11)
N1 N 4 0.8010716 0.08950456 0.005336132 1 3.82(11)
N2 N 4 0.6401511 0.2410771 -0.002138405 1 3.82(11)
C1 C 4 0.5363579 0.426004 0.1420512 1 3.82(11)
C2 C 4 0.5705696 0.3696743 -0.002090216 1 3.82(11)
N3 N 4 0.5760802 0.1235271 -0.01436841 1 3.82(11)
C3 C 4 0.7792035 0.2200501 0.01003967 1 3.82(11)
H1 H 4 0.8509449 0.2870984 0.02037478 1 3.82(11)
C4 C 4 0.6755346 0.02985008 -0.009748893 1 3.82(11)
H2 H 4 0.6595665 -0.06402111 -0.01615599 1 3.82(11)
O2 O 4 0.434492 0.6073912 0.2857773 1 3.82(11)
C5 C 4 0.4612179 0.5647703 0.1442768 1 3.82(11)
Ow1 O 4 0.4732(25) 0.8363(20) 0.4078(36) 0.5 35.4(14)
Ow2 O 4 0.4029(24) -0.0582(21) 0.6641(37) 0.5 35.4(14)
Ow3 O 4 0.2694(20) 0.2960(28) -0.0020(59) 0.5 35.4(14)
####################################################################### 
# 
# 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_Cu(Trz2An)_orthorhombic_form
_database_code_depnum_ccdc_archive 'CCDC 2476601'
_audit_update_record             
;
2025-07-28 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H4 Cu N6 O4, 3(H2O)'
_chemical_formula_sum            'C10 H10 Cu N6 O7'
_chemical_formula_weight         389.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P 21 n b'
_space_group_name_Hall           'P -2bc 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, y+1/2, -z+1/2'
'x+1/2, -y, -z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.4793(8)
_cell_length_b                   19.6950(15)
_cell_length_c                   8.0125(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1495.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.750
_cell_measurement_theta_min      2.744
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.9221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            52143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.762
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3308
_reflns_number_total             3536
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.113
_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)+(0.0619P)²+2.2196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed X: Cu(0)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu Cu 0.000000 0.12597(3) 0.22472(6) 0.00863(17) Uani 1 1 d . . . . .
O1 O -0.0575(4) 0.18073(19) 0.4251(5) 0.0129(8) Uani 1 1 d . . . . .
O2 O 0.0842(4) 0.06307(19) 0.4423(5) 0.0116(8) Uani 1 1 d . . . . .
O4 O -0.0848(5) 0.18486(18) 0.0069(5) 0.0129(8) Uani 1 1 d . . . . .
O3 O 0.0601(5) 0.06895(19) 0.0253(5) 0.0113(8) Uani 1 1 d . . . . .
N1 N -0.1794(6) 0.0763(2) 0.2408(5) 0.0073(10) Uani 1 1 d . . . . .
N2 N -0.4147(7) 0.0601(3) 0.2589(8) 0.0272(15) Uani 1 1 d . . . . .
N3 N 0.1551(6) 0.0003(3) 0.7438(5) 0.0081(10) Uani 1 1 d . . . . .
N4 N 0.1827(6) 0.1750(2) 0.2108(6) 0.0127(10) Uani 1 1 d . . . . .
N5 N 0.4130(7) 0.1912(3) 0.1886(9) 0.0258(13) Uani 1 1 d . . . . .
N6 N -0.1558(5) 0.2482(3) 0.7067(6) 0.0114(10) Uani 1 1 d . . . . .
C1 C -0.0345(6) 0.1568(3) 0.5657(7) 0.0099(11) Uani 1 1 d . . . . .
C2 C 0.0493(6) 0.0893(3) 0.5774(7) 0.0095(11) Uani 1 1 d . . . . .
C3 C 0.0795(7) 0.0638(3) 0.7343(7) 0.0101(11) Uani 1 1 d . . . . .
C4 C -0.0487(6) 0.1590(3) -0.1270(7) 0.0130(12) Uani 1 1 d . . . . .
C5 C 0.0351(5) 0.0922(3) -0.1194(6) 0.0082(11) Uani 1 1 d . . . . .
C6 C -0.0804(7) 0.1864(3) 0.7149(7) 0.0119(12) Uani 1 1 d . . . . .
C7 C -0.3100(8) 0.1049(4) 0.2487(9) 0.0215(14) Uani 1 1 d . . . . .
H7 H -0.324755 0.151597 0.247071 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2067(8) 0.0093(3) 0.2445(7) 0.0113(12) Uani 1 1 d . . . . .
H8 H -0.139229 -0.024938 0.239715 0.014 Uiso 1 1 calc R U . . .
C9 C 0.3111(8) 0.1470(3) 0.1925(10) 0.0247(15) Uani 1 1 d . . . . .
H9 H 0.325698 0.100440 0.183396 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2064(7) 0.2404(3) 0.2204(7) 0.0137(12) Uani 1 1 d . . . . .
H10 H 0.137777 0.273636 0.234676 0.016 Uiso 1 1 calc R U . . .
O1W O 0.1952(7) 0.4638(3) 0.3010(8) 0.0461(15) Uani 1 1 d . . . . .
O2W O -0.0010(10) 0.3608(3) 0.3336(7) 0.0481(13) Uani 1 1 d . . . . .
O3W O -0.2235(8) 0.3078(4) 0.1241(10) 0.070(2) Uani 1 1 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
Cu O1 2.009(4) . ?
Cu O2 2.283(4) . ?
Cu O4 2.244(4) . ?
Cu O3 2.035(4) . ?
Cu N1 1.966(5) . ?
Cu N4 1.986(5) . ?
O1 C1 1.241(7) . ?
O2 C2 1.245(7) . ?
O4 C4 1.236(7) . ?
O3 C5 1.268(6) . ?
N1 C7 1.361(9) . ?
N1 C8 1.346(8) . ?
N2 N3 1.361(7) 3_456 ?
N2 C7 1.331(10) . ?
N3 C3 1.444(7) . ?
N3 C8 1.327(9) 3_556 ?
N4 C9 1.345(9) . ?
N4 C10 1.310(8) . ?
N5 N6 1.368(7) 4_554 ?
N5 C9 1.300(9) . ?
N6 C6 1.413(8) . ?
N6 C10 1.330(8) 4_455 ?
C1 C2 1.551(7) . ?
C1 C6 1.400(8) . ?
C2 C3 1.384(8) . ?
C3 C5 1.366(8) 1_556 ?
C4 C5 1.538(7) . ?
C4 C6 1.410(8) 1_554 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
O1 Cu O2 77.05(14) . . ?
O1 Cu O4 104.29(16) . . ?
O1 Cu O3 178.73(17) . . ?
O4 Cu O2 178.24(15) . . ?
O3 Cu O2 101.68(15) . . ?
O3 Cu O4 76.98(13) . . ?
N1 Cu O1 88.85(18) . . ?
N1 Cu O2 88.99(16) . . ?
N1 Cu O4 89.89(17) . . ?
N1 Cu O3 91.11(18) . . ?
N1 Cu N4 179.1(2) . . ?
N4 Cu O1 91.16(18) . . ?
N4 Cu O2 90.13(18) . . ?
N4 Cu O4 90.98(18) . . ?
N4 Cu O3 88.86(19) . . ?
C1 O1 Cu 118.3(4) . . ?
C2 O2 Cu 110.3(3) . . ?
C4 O4 Cu 111.2(4) . . ?
C5 O3 Cu 117.8(3) . . ?
C7 N1 Cu 125.7(4) . . ?
C8 N1 Cu 130.9(5) . . ?
C8 N1 C7 103.3(6) . . ?
C7 N2 N3 102.5(6) . 3_456 ?
N2 N3 C3 121.0(5) 3_556 . ?
C8 N3 N2 110.9(5) 3_556 3_556 ?
C8 N3 C3 128.1(6) 3_556 . ?
C9 N4 Cu 126.6(4) . . ?
C10 N4 Cu 128.7(5) . . ?
C10 N4 C9 104.7(5) . . ?
C9 N5 N6 103.1(5) . 4_554 ?
N5 N6 C6 121.0(5) 4_455 . ?
C10 N6 N5 109.3(5) 4_455 4_455 ?
C10 N6 C6 129.7(6) 4_455 . ?
O1 C1 C2 118.1(5) . . ?
O1 C1 C6 124.2(5) . . ?
C6 C1 C2 117.7(5) . . ?
O2 C2 C1 116.1(5) . . ?
O2 C2 C3 125.8(5) . . ?
C3 C2 C1 118.2(5) . . ?
C2 C3 N3 117.8(5) . . ?
C5 C3 N3 117.6(5) 1_556 . ?
C5 C3 C2 124.5(5) 1_556 . ?
O4 C4 C5 117.5(5) . . ?
O4 C4 C6 124.2(6) . 1_554 ?
C6 C4 C5 118.3(5) 1_554 . ?
O3 C5 C3 125.4(5) . 1_554 ?
O3 C5 C4 116.2(5) . . ?
C3 C5 C4 118.4(5) 1_554 . ?
C1 C6 N6 118.5(5) . . ?
C1 C6 C4 122.8(5) . 1_556 ?
C4 C6 N6 118.7(5) 1_556 . ?
N1 C7 H7 123.0 . . ?
N2 C7 N1 114.0(6) . . ?
N2 C7 H7 123.0 . . ?
N1 C8 H8 125.4 . . ?
N3 C8 N1 109.3(6) 3_456 . ?
N3 C8 H8 125.4 3_456 . ?
N4 C9 H9 123.2 . . ?
N5 C9 N4 113.6(5) . . ?
N5 C9 H9 123.2 . . ?
N4 C10 N6 109.3(6) . 4_554 ?
N4 C10 H10 125.4 . . ?
N6 C10 H10 125.4 4_554 . ?

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
Cu O1 C1 C2 5.6(6) . . . . ?
Cu O1 C1 C6 -174.0(4) . . . . ?
Cu O2 C2 C1 -2.0(5) . . . . ?
Cu O2 C2 C3 178.4(5) . . . . ?
Cu O4 C4 C5 3.6(6) . . . . ?
Cu O4 C4 C6 -176.8(5) . . . 1_554 ?
Cu O3 C5 C3 173.7(5) . . . 1_554 ?
Cu O3 C5 C4 -4.6(6) . . . . ?
Cu N1 C7 N2 179.9(4) . . . . ?
Cu N1 C8 N3 -179.9(3) . . . 3_456 ?
Cu N4 C9 N5 -179.4(5) . . . . ?
Cu N4 C10 N6 179.4(4) . . . 4_554 ?
O1 C1 C2 O2 -2.0(6) . . . . ?
O1 C1 C2 C3 177.6(6) . . . . ?
O1 C1 C6 N6 -1.0(9) . . . . ?
O1 C1 C6 C4 -178.0(6) . . . 1_556 ?
O2 C2 C3 N3 -1.7(9) . . . . ?
O2 C2 C3 C5 -177.3(6) . . . 1_556 ?
O4 C4 C5 O3 0.2(6) . . . . ?
O4 C4 C5 C3 -178.1(6) . . . 1_554 ?
N2 N3 C3 C2 -87.1(7) 3_556 . . . ?
N2 N3 C3 C5 88.8(7) 3_556 . . 1_556 ?
N3 N2 C7 N1 -0.4(8) 3_456 . . . ?
N5 N6 C6 C1 -80.8(8) 4_455 . . . ?
N5 N6 C6 C4 96.2(7) 4_455 . . 1_556 ?
N6 N5 C9 N4 0.3(9) 4_554 . . . ?
C1 C2 C3 N3 178.8(4) . . . . ?
C1 C2 C3 C5 3.2(9) . . . 1_556 ?
C2 C1 C6 N6 179.4(5) . . . . ?
C2 C1 C6 C4 2.5(8) . . . 1_556 ?
C6 C1 C2 O2 177.6(6) . . . . ?
C6 C1 C2 C3 -2.8(6) . . . . ?
C6 C4 C5 O3 -179.3(5) 1_554 . . . ?
C6 C4 C5 C3 2.3(6) 1_554 . . 1_554 ?
C7 N1 C8 N3 -0.8(6) . . . 3_456 ?
C8 N1 C7 N2 0.7(7) . . . . ?
C8 N3 C3 C2 92.7(7) 3_556 . . . ?
C8 N3 C3 C5 -91.4(7) 3_556 . . 1_556 ?
C9 N4 C10 N6 0.6(7) . . . 4_554 ?
C10 N4 C9 N5 -0.6(8) . . . . ?
C10 N6 C6 C1 102.1(7) 4_455 . . . ?
C10 N6 C6 C4 -80.9(8) 4_455 . . 1_556 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

# start Validation Reply Form
_vrf_STRVA01_2022cesar133_0ma    
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: The non-centrosymmetric structure is likely a polysynthetic twin,
where P21nm domains of different thickness make up the whole crystal.
;
_vrf_PLAT043_2022cesar133_0ma    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 6.04 Check
RESPONSE: Hydrogen atoms of the water molecules have not been detected.
;
_vrf_PLAT213_2022cesar133_0ma    
;
PROBLEM: Atom N2 has ADP max/min Ratio ..... 4.3 prolat
RESPONSE: This is the consequence of the P21nm disorder, 
mostly affecting the triazole ring atoms.
;
_vrf_PLAT306_2022cesar133_0ma    
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W Check
RESPONSE: Hydrogen atoms of the water molecules have not been detected
;
_vrf_PLAT430_2022cesar133_0ma    
;
PROBLEM: Short Inter D...A Contact O1W ..O2W . 2.77 Ang.
RESPONSE: H-bonded water molecules.
;
_vrf_PLAT041_2022cesar133_0ma    
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: Hydrogen atoms of the water molecules have not been detected.

;
_vrf_PLAT042_2022cesar133_0ma    
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: Hydrogen atoms of the water molecules have not been detected.
;
_vrf_PLAT068_2022cesar133_0ma    
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: Hydrogen atoms of the water molecules have not been detected.
;
_vrf_PLAT220_2022cesar133_0ma    
;
PROBLEM: NonSolvent Resd 1 N Ueq(max)/Ueq(min) Range 3.7 Ratio
RESPONSE: This is the consequence of the P21nm disorder, 
mostly affecting the triazole ring atoms
;
_vrf_PLAT250_2022cesar133_0ma    
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd 1) 2.3 Note
RESPONSE: This is the consequence of the P21nm disorder,
mostly affecting the triazole ring atoms.
;
_vrf_PLAT341_2022cesar133_0ma    
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.008 Ang.
RESPONSE: This is the consequence of the P21nm disorder,
mostly affecting the triazole ring atoms.
;
_vrf_PLAT369_2022cesar133_0ma    
;
PROBLEM: Long C(sp2)-C(sp2) Bond C1 - C2 . 1.55 Ang.
RESPONSE: This is normal for the 1,2,4,5 tetrasubstituted ring,
with 4 equivalent C-O/C=O bonds.
;
#
