# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_JF23Sep_A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2495739'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR, CONICET
Argentina
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C26 H19 Cl2 Cu N5 O8'
_chemical_formula_weight         663.90

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.7423(6)
_cell_length_b                   8.6733(3)
_cell_length_c                   15.1399(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0860(10)
_cell_angle_gamma                90
_cell_volume                     2566.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      12.51

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    1.123
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            31316
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.569
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2335
_reflns_number_gt                1943
_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       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0487P)²+4.9038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2335
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.500000 0.51286(5) 0.750000 0.03442(17) Uani 1 2 d S T P . .
N1 N 0.41053(11) 0.5059(2) 0.67175(15) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.53029(11) 0.3881(2) 0.64458(14) 0.0335(5) Uani 1 1 d . . . . .
N3 N 0.500000 0.7512(4) 0.750000 0.0402(8) Uani 1 2 d S T P . .
C1 C 0.35244(15) 0.5727(4) 0.6858(2) 0.0450(7) Uani 1 1 d . . . . .
H1 H 0.351965 0.632305 0.736808 0.054 Uiso 1 1 calc R U . . .
C8 C 0.54384(16) 0.2034(4) 0.4974(2) 0.0484(7) Uani 1 1 d . . . . .
H8 H 0.549165 0.140952 0.448920 0.058 Uiso 1 1 calc R U . . .
C9 C 0.47886(14) 0.2618(3) 0.50786(17) 0.0375(6) Uani 1 1 d . . . . .
C10 C 0.47488(13) 0.3545(3) 0.58269(17) 0.0314(5) Uani 1 1 d . . . . .
C11 C 0.41752(16) 0.2349(3) 0.44721(19) 0.0449(7) Uani 1 1 d . . . . .
H11 H 0.419104 0.170986 0.398205 0.054 Uiso 1 1 calc R U . . .
C12 C 0.35783(15) 0.2996(3) 0.45945(18) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.319203 0.281703 0.417984 0.053 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.8804(5) 0.750000 0.0397(9) Uani 1 2 d S T P . .
C14 C 0.500000 1.0471(5) 0.750000 0.0658(14) Uani 1 2 d S T P . .
H14A H 0.486297 1.083978 0.690382 0.099 Uiso 0.5 1 calc R U P A -1
H14B H 0.545157 1.083978 0.771514 0.099 Uiso 0.5 1 calc R U P A -1
H14C H 0.468545 1.083978 0.788104 0.099 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.68610(4) 1.00432(8) 0.81382(5) 0.0449(2) Uani 1 1 d . . . . .
O1 O 0.65479(13) 0.9418(4) 0.73142(17) 0.0768(8) Uani 1 1 d . . . . .
O2 O 0.64637(16) 0.9710(5) 0.8815(2) 0.1028(12) Uani 1 1 d . . . . .
O3 O 0.75208(14) 0.9397(4) 0.8372(2) 0.0890(9) Uani 1 1 d . . . . .
O4 O 0.6934(2) 1.1634(3) 0.8055(2) 0.1117(12) Uani 1 1 d . . . . .
C2 C 0.29242(15) 0.5562(4) 0.6267(2) 0.0483(7) Uani 1 1 d . . . . .
H2 H 0.252680 0.605477 0.637973 0.058 Uiso 1 1 calc R U . . .
C3 C 0.29168(15) 0.4679(4) 0.5522(2) 0.0451(7) Uani 1 1 d . . . . .
H3 H 0.251414 0.455309 0.512879 0.054 Uiso 1 1 calc R U . . .
C4 C 0.35234(13) 0.3959(3) 0.53522(17) 0.0366(6) Uani 1 1 d . . . . .
C5 C 0.41090(13) 0.4199(3) 0.59711(16) 0.0322(6) Uani 1 1 d . . . . .
C6 C 0.59060(14) 0.3313(3) 0.63206(19) 0.0421(7) Uani 1 1 d . . . . .
H6 H 0.628758 0.353771 0.673427 0.050 Uiso 1 1 calc R U . . .
C7 C 0.59856(15) 0.2389(4) 0.5586(2) 0.0501(8) Uani 1 1 d . . . . .
H7 H 0.641651 0.201535 0.551684 0.060 Uiso 1 1 calc R U . . .


_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
Cu1 N1 1.985(2) 2_656 ?
Cu1 N1 1.985(2) . ?
Cu1 N3 2.067(3) . ?
Cu1 N2 2.084(2) 2_656 ?
Cu1 N2 2.084(2) . ?
N1 C1 1.329(4) . ?
N1 C5 1.355(3) . ?
N2 C6 1.326(3) . ?
N2 C10 1.368(3) . ?
N3 C13 1.121(5) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9300 . ?
C8 C7 1.356(4) . ?
C8 C9 1.409(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(4) . ?
C9 C11 1.432(4) . ?
C10 C5 1.429(4) . ?
C11 C12 1.341(4) . ?
C11 H11 0.9300 . ?
C12 C4 1.436(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.445(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Cl1 O4 1.395(3) . ?
Cl1 O2 1.406(3) . ?
Cl1 O3 1.416(3) . ?
Cl1 O1 1.420(2) . ?
C2 C3 1.362(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C6 C7 1.397(4) . ?
C6 H6 0.9300 . ?
C7 H7 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
N1 Cu1 N1 176.52(12) 2_656 . ?
N1 Cu1 N3 91.74(6) 2_656 . ?
N1 Cu1 N3 91.74(6) . . ?
N1 Cu1 N2 81.62(8) 2_656 2_656 ?
N1 Cu1 N2 96.56(9) . 2_656 ?
N3 Cu1 N2 121.28(6) . 2_656 ?
N1 Cu1 N2 96.56(9) 2_656 . ?
N1 Cu1 N2 81.62(8) . . ?
N3 Cu1 N2 121.28(6) . . ?
N2 Cu1 N2 117.44(12) 2_656 . ?
C1 N1 C5 118.7(2) . . ?
C1 N1 Cu1 127.36(19) . . ?
C5 N1 Cu1 113.94(17) . . ?
C6 N2 C10 118.1(2) . . ?
C6 N2 Cu1 131.46(18) . . ?
C10 N2 Cu1 110.32(16) . . ?
C13 N3 Cu1 180.0 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 116.9(3) . . ?
C10 C9 C11 118.3(3) . . ?
C8 C9 C11 124.8(3) . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 C5 116.7(2) . . ?
C9 C10 C5 120.2(2) . . ?
C12 C11 C9 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C9 C11 H11 119.2 . . ?
C11 C12 C4 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C4 C12 H12 119.3 . . ?
N3 C13 C14 180.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 Cl1 O2 110.1(2) . . ?
O4 Cl1 O3 108.1(2) . . ?
O2 Cl1 O3 108.9(2) . . ?
O4 Cl1 O1 109.6(2) . . ?
O2 Cl1 O1 110.10(18) . . ?
O3 Cl1 O1 109.84(18) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C12 118.3(3) . . ?
C3 C4 C12 124.5(2) . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 C10 117.0(2) . . ?
C4 C5 C10 120.3(2) . . ?
N2 C6 C7 122.0(3) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?

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
C5 N1 C1 C2 0.3(4) . . . . ?
Cu1 N1 C1 C2 -178.4(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C11 178.9(3) . . . . ?
C6 N2 C10 C9 0.9(4) . . . . ?
Cu1 N2 C10 C9 -175.1(2) . . . . ?
C6 N2 C10 C5 -178.8(2) . . . . ?
Cu1 N2 C10 C5 5.3(3) . . . . ?
C8 C9 C10 N2 -0.5(4) . . . . ?
C11 C9 C10 N2 -179.7(2) . . . . ?
C8 C9 C10 C5 179.0(2) . . . . ?
C11 C9 C10 C5 -0.2(4) . . . . ?
C10 C9 C11 C12 2.0(4) . . . . ?
C8 C9 C11 C12 -177.2(3) . . . . ?
C9 C11 C12 C4 -1.6(4) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C12 179.6(3) . . . . ?
C11 C12 C4 C5 -0.6(4) . . . . ?
C11 C12 C4 C3 179.8(3) . . . . ?
C1 N1 C5 C4 -1.4(4) . . . . ?
Cu1 N1 C5 C4 177.54(19) . . . . ?
C1 N1 C5 C10 177.8(2) . . . . ?
Cu1 N1 C5 C10 -3.3(3) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C12 C4 C5 N1 -178.4(2) . . . . ?
C3 C4 C5 C10 -177.9(2) . . . . ?
C12 C4 C5 C10 2.4(4) . . . . ?
N2 C10 C5 N1 -1.6(3) . . . . ?
C9 C10 C5 N1 178.8(2) . . . . ?
N2 C10 C5 C4 177.6(2) . . . . ?
C9 C10 C5 C4 -2.0(4) . . . . ?
C10 N2 C6 C7 -0.4(4) . . . . ?
Cu1 N2 C6 C7 174.5(2) . . . . ?
C9 C8 C7 C6 0.7(5) . . . . ?
N2 C6 C7 C8 -0.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14B^a Cl1 0.96 2.85 3.6838(9) 145.7 . yes
C14 H14B^a O1 0.96 2.64 3.239(3) 121.3 . yes
C14 H14B^a O2 0.96 2.61 3.337(4) 133.1 . yes
C6 H6 O3 0.93 2.49 3.216(4) 134.5 4_646 yes

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_JF28_DMF_BORATO_B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2495740'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR, CONICET
Argentina
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
'Chloro-bis(1,10-phenanthroline)-copper(ii) perchlorate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl Cu N4, Cl O4'
_chemical_formula_sum            'C24 H16 Cl2 Cu N4 O4'
_chemical_formula_weight         558.85

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.6618(7)
_cell_length_b                   11.2248(6)
_cell_length_c                   17.2213(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.418(2)
_cell_angle_gamma                90
_cell_volume                     2278.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5130
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            26739
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4174
_reflns_number_gt                3120
_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       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0633P)²+4.6778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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
N1 N 0.8547(3) 0.7872(4) 0.4053(2) 0.0450(10) Uani 1 1 d . . . . .
N1' N 0.7756(3) 0.6386(3) 0.5220(2) 0.0404(9) Uani 1 1 d . . . . .
C1 C 0.9506(4) 0.8365(6) 0.4549(4) 0.0620(16) Uani 1 1 d . . . . .
H1 H 0.955514 0.864342 0.506923 0.074 Uiso 1 1 calc R U . . .
C1' C 0.8786(4) 0.5917(5) 0.5571(3) 0.0520(13) Uani 1 1 d . . . . .
H1' H 0.932558 0.607527 0.533575 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl 0.21766(12) 0.81891(18) 0.17622(10) 0.0705(5) Uani 1 1 d . . . . .
N2 N 0.6574(3) 0.6961(4) 0.3071(2) 0.0394(9) Uani 1 1 d . . . . .
N2' N 0.5702(3) 0.7339(3) 0.4502(3) 0.0407(9) Uani 1 1 d . . . . .
C2 C 1.0436(4) 0.8480(6) 0.4317(4) 0.0673(17) Uani 1 1 d . . . . .
H2 H 1.109689 0.883284 0.467856 0.081 Uiso 1 1 calc R U . . .
C2' C 0.9092(5) 0.5195(5) 0.6280(4) 0.0634(16) Uani 1 1 d . . . . .
H2' H 0.981726 0.487254 0.650350 0.076 Uiso 1 1 calc R U . . .
C3 C 1.0386(4) 0.8079(5) 0.3566(4) 0.0570(15) Uani 1 1 d . . . . .
H3 H 1.100949 0.816758 0.340692 0.068 Uiso 1 1 calc R U . . .
C3' C 0.8323(5) 0.4969(5) 0.6641(4) 0.0613(15) Uani 1 1 d . . . . .
H3' H 0.852424 0.450360 0.712006 0.074 Uiso 1 1 calc R U . . .
O4 O 0.1939(7) 0.8672(8) 0.2399(5) 0.161(3) Uani 1 1 d . . . . .
C4 C 0.9396(4) 0.7529(4) 0.3024(3) 0.0453(12) Uani 1 1 d . . . . .
C4' C 0.7224(5) 0.5438(4) 0.6288(3) 0.0496(13) Uani 1 1 d . . . . .
C5 C 0.9264(5) 0.7033(5) 0.2236(3) 0.0520(13) Uani 1 1 d . . . . .
H5 H 0.986463 0.707474 0.204788 0.062 Uiso 1 1 calc R U . . .
C5' C 0.6351(5) 0.5257(5) 0.6621(4) 0.0617(16) Uani 1 1 d . . . . .
H5' H 0.650348 0.480155 0.710034 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8291(5) 0.6502(5) 0.1754(3) 0.0519(13) Uani 1 1 d . . . . .
H6 H 0.824294 0.616029 0.124983 0.062 Uiso 1 1 calc R U . . .
C6' C 0.5318(5) 0.5734(5) 0.6252(4) 0.0612(15) Uani 1 1 d . . . . .
H6' H 0.477036 0.559941 0.648353 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7328(4) 0.6454(4) 0.2004(3) 0.0431(11) Uani 1 1 d . . . . .
C7' C 0.5032(4) 0.6444(5) 0.5513(3) 0.0476(13) Uani 1 1 d . . . . .
C8 C 0.6271(5) 0.5981(5) 0.1516(3) 0.0533(14) Uani 1 1 d . . . . .
H8 H 0.616147 0.564244 0.099991 0.064 Uiso 1 1 calc R U . . .
C8' C 0.3981(4) 0.6981(5) 0.5106(4) 0.0561(14) Uani 1 1 d . . . . .
H8' H 0.339378 0.686117 0.530049 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5405(5) 0.6020(5) 0.1805(3) 0.0553(14) Uani 1 1 d . . . . .
H9 H 0.469583 0.571633 0.148386 0.066 Uiso 1 1 calc R U . . .
C9' C 0.3812(4) 0.7672(5) 0.4433(4) 0.0573(15) Uani 1 1 d . . . . .
H9' H 0.311306 0.803864 0.416765 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5586(4) 0.6516(5) 0.2583(3) 0.0473(12) Uani 1 1 d . . . . .
H10 H 0.498298 0.653669 0.276913 0.057 Uiso 1 1 calc R U . . .
C10' C 0.4692(4) 0.7839(5) 0.4131(4) 0.0507(13) Uani 1 1 d . . . . .
H10' H 0.456406 0.830912 0.366104 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7434(4) 0.6936(4) 0.2776(3) 0.0366(10) Uani 1 1 d . . . . .
C11' C 0.5868(4) 0.6646(4) 0.5179(3) 0.0387(11) Uani 1 1 d . . . . .
C12 C 0.8490(4) 0.7453(4) 0.3304(3) 0.0378(10) Uani 1 1 d . . . . .
C12' C 0.6984(4) 0.6136(4) 0.5572(3) 0.0402(11) Uani 1 1 d . . . . .
Cu1 Cu 0.71068(5) 0.76729(6) 0.42629(4) 0.0429(2) Uani 1 1 d . . . . .
Cl1 Cl 0.70809(11) 0.96348(12) 0.46283(9) 0.0538(4) Uani 1 1 d . . . . .
O1 O 0.3223(17) 0.766(2) 0.1926(13) 0.144(3) Uani 0.489(12) 1 d . . P A 1
O2 O 0.1267(15) 0.743(2) 0.1340(12) 0.144(3) Uani 0.489(12) 1 d . . P A 1
O3 O 0.1933(13) 0.918(2) 0.1236(11) 0.144(3) Uani 0.489(12) 1 d . . P A 1
O5 O 0.3336(16) 0.8366(19) 0.1960(12) 0.144(3) Uani 0.511(12) 1 d . . P A 2
O6 O 0.1740(14) 0.690(2) 0.1703(11) 0.144(3) Uani 0.511(12) 1 d . . P A 2
O7 O 0.1655(13) 0.847(2) 0.0908(11) 0.144(3) Uani 0.511(12) 1 d . . P A 2


_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
N1 C1 1.324(6) . ?
N1 C12 1.350(6) . ?
N1 Cu1 1.996(4) . ?
N1' C1' 1.330(6) . ?
N1' C12' 1.354(6) . ?
N1' Cu1 2.119(4) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9300 . ?
C1' C2' 1.397(8) . ?
C1' H1' 0.9300 . ?
Cl2 O4 1.351(6) . ?
Cl2 O1 1.39(2) . ?
Cl2 O5 1.394(18) . ?
Cl2 O3 1.40(2) . ?
Cl2 O2 1.407(19) . ?
Cl2 O7 1.410(17) . ?
Cl2 O6 1.54(2) . ?
N2 C10 1.324(6) . ?
N2 C11 1.359(6) . ?
N2 Cu1 2.072(4) . ?
N2' C10' 1.328(6) . ?
N2' C11' 1.354(6) . ?
N2' Cu1 2.002(4) . ?
C2 C3 1.349(8) . ?
C2 H2 0.9300 . ?
C2' C3' 1.356(8) . ?
C2' H2' 0.9300 . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C3' C4' 1.402(8) . ?
C3' H3' 0.9300 . ?
C4 C12 1.399(6) . ?
C4 C5 1.419(7) . ?
C4' C12' 1.399(7) . ?
C4' C5' 1.433(8) . ?
C5 C6 1.347(8) . ?
C5 H5 0.9300 . ?
C5' C6' 1.338(8) . ?
C5' H5' 0.9300 . ?
C6 C7 1.436(7) . ?
C6 H6 0.9300 . ?
C6' C7' 1.432(8) . ?
C6' H6' 0.9300 . ?
C7 C11 1.395(7) . ?
C7 C8 1.399(7) . ?
C7' C8' 1.395(8) . ?
C7' C11' 1.395(6) . ?
C8 C9 1.359(8) . ?
C8 H8 0.9300 . ?
C8' C9' 1.346(8) . ?
C8' H8' 0.9300 . ?
C9 C10 1.390(7) . ?
C9 H9 0.9300 . ?
C9' C10' 1.403(7) . ?
C9' H9' 0.9300 . ?
C10 H10 0.9300 . ?
C10' H10' 0.9300 . ?
C11 C12 1.436(6) . ?
C11' C12' 1.444(7) . ?
Cu1 Cl1 2.2939(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
C1 N1 C12 118.5(4) . . ?
C1 N1 Cu1 127.9(4) . . ?
C12 N1 Cu1 113.6(3) . . ?
C1' N1' C12' 117.6(4) . . ?
C1' N1' Cu1 131.4(4) . . ?
C12' N1' Cu1 110.5(3) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N1' C1' C2' 122.7(5) . . ?
N1' C1' H1' 118.7 . . ?
C2' C1' H1' 118.7 . . ?
O4 Cl2 O1 119.1(9) . . ?
O4 Cl2 O5 105.7(9) . . ?
O4 Cl2 O3 98.3(9) . . ?
O1 Cl2 O3 116.3(11) . . ?
O4 Cl2 O2 106.3(8) . . ?
O1 Cl2 O2 112.6(10) . . ?
O3 Cl2 O2 101.8(10) . . ?
O4 Cl2 O7 126.8(9) . . ?
O5 Cl2 O7 105.9(10) . . ?
O4 Cl2 O6 104.5(7) . . ?
O5 Cl2 O6 118.0(9) . . ?
O7 Cl2 O6 96.9(10) . . ?
C10 N2 C11 117.0(4) . . ?
C10 N2 Cu1 131.7(3) . . ?
C11 N2 Cu1 111.3(3) . . ?
C10' N2' C11' 118.4(4) . . ?
C10' N2' Cu1 126.5(4) . . ?
C11' N2' Cu1 114.5(3) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3' C2' C1' 119.5(5) . . ?
C3' C2' H2' 120.2 . . ?
C1' C2' H2' 120.2 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2' C3' C4' 119.8(5) . . ?
C2' C3' H3' 120.1 . . ?
C4' C3' H3' 120.1 . . ?
C12 C4 C3 116.3(5) . . ?
C12 C4 C5 118.7(5) . . ?
C3 C4 C5 124.9(5) . . ?
C12' C4' C3' 117.0(5) . . ?
C12' C4' C5' 118.7(5) . . ?
C3' C4' C5' 124.3(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C6' C5' C4' 121.1(5) . . ?
C6' C5' H5' 119.4 . . ?
C4' C5' H5' 119.4 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C5' C6' C7' 122.1(5) . . ?
C5' C6' H6' 119.0 . . ?
C7' C6' H6' 119.0 . . ?
C11 C7 C8 117.2(5) . . ?
C11 C7 C6 118.4(5) . . ?
C8 C7 C6 124.4(5) . . ?
C8' C7' C11' 116.8(5) . . ?
C8' C7' C6' 125.0(5) . . ?
C11' C7' C6' 118.2(5) . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C9' C8' C7' 120.3(5) . . ?
C9' C8' H8' 119.8 . . ?
C7' C8' H8' 119.8 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C8' C9' C10' 119.8(5) . . ?
C8' C9' H9' 120.1 . . ?
C10' C9' H9' 120.1 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2' C10' C9' 121.5(5) . . ?
N2' C10' H10' 119.3 . . ?
C9' C10' H10' 119.3 . . ?
N2 C11 C7 123.5(4) . . ?
N2 C11 C12 116.3(4) . . ?
C7 C11 C12 120.2(4) . . ?
N2' C11' C7' 123.1(4) . . ?
N2' C11' C12' 116.6(4) . . ?
C7' C11' C12' 120.2(5) . . ?
N1 C12 C4 122.9(4) . . ?
N1 C12 C11 117.2(4) . . ?
C4 C12 C11 119.8(4) . . ?
N1' C12' C4' 123.4(5) . . ?
N1' C12' C11' 116.9(4) . . ?
C4' C12' C11' 119.7(4) . . ?
N1 Cu1 N2' 175.41(17) . . ?
N1 Cu1 N2 81.51(15) . . ?
N2' Cu1 N2 97.99(15) . . ?
N1 Cu1 N1' 95.52(16) . . ?
N2' Cu1 N1' 80.46(15) . . ?
N2 Cu1 N1' 113.64(16) . . ?
N1 Cu1 Cl1 92.74(13) . . ?
N2' Cu1 Cl1 91.17(12) . . ?
N2 Cu1 Cl1 127.56(12) . . ?
N1' Cu1 Cl1 118.79(11) . . ?

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
C12 N1 C1 C2 1.0(9) . . . . ?
Cu1 N1 C1 C2 -178.0(5) . . . . ?
C12' N1' C1' C2' -0.4(8) . . . . ?
Cu1 N1' C1' C2' 170.7(4) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
N1' C1' C2' C3' -1.0(9) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C1' C2' C3' C4' 1.4(9) . . . . ?
C2 C3 C4 C12 1.3(8) . . . . ?
C2 C3 C4 C5 -177.3(6) . . . . ?
C2' C3' C4' C12' -0.4(8) . . . . ?
C2' C3' C4' C5' -179.7(5) . . . . ?
C12 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C12' C4' C5' C6' 0.6(8) . . . . ?
C3' C4' C5' C6' 179.9(6) . . . . ?
C4 C5 C6 C7 2.3(8) . . . . ?
C4' C5' C6' C7' 0.0(9) . . . . ?
C5 C6 C7 C11 -2.2(7) . . . . ?
C5 C6 C7 C8 176.2(5) . . . . ?
C5' C6' C7' C8' -178.9(6) . . . . ?
C5' C6' C7' C11' -0.6(8) . . . . ?
C11 C7 C8 C9 0.7(7) . . . . ?
C6 C7 C8 C9 -177.7(5) . . . . ?
C11' C7' C8' C9' -1.1(8) . . . . ?
C6' C7' C8' C9' 177.3(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C7' C8' C9' C10' 1.0(9) . . . . ?
C11 N2 C10 C9 1.0(7) . . . . ?
Cu1 N2 C10 C9 -176.7(4) . . . . ?
C8 C9 C10 N2 -0.1(8) . . . . ?
C11' N2' C10' C9' 0.8(7) . . . . ?
Cu1 N2' C10' C9' -170.2(4) . . . . ?
C8' C9' C10' N2' -0.8(8) . . . . ?
C10 N2 C11 C7 -1.0(7) . . . . ?
Cu1 N2 C11 C7 177.1(4) . . . . ?
C10 N2 C11 C12 178.2(4) . . . . ?
Cu1 N2 C11 C12 -3.6(5) . . . . ?
C8 C7 C11 N2 0.2(7) . . . . ?
C6 C7 C11 N2 178.7(4) . . . . ?
C8 C7 C11 C12 -179.0(4) . . . . ?
C6 C7 C11 C12 -0.5(7) . . . . ?
C10' N2' C11' C7' -0.9(7) . . . . ?
Cu1 N2' C11' C7' 171.2(4) . . . . ?
C10' N2' C11' C12' -179.0(4) . . . . ?
Cu1 N2' C11' C12' -6.9(5) . . . . ?
C8' C7' C11' N2' 1.1(7) . . . . ?
C6' C7' C11' N2' -177.5(4) . . . . ?
C8' C7' C11' C12' 179.1(4) . . . . ?
C6' C7' C11' C12' 0.6(7) . . . . ?
C1 N1 C12 C4 -0.7(7) . . . . ?
Cu1 N1 C12 C4 178.5(4) . . . . ?
C1 N1 C12 C11 -179.3(5) . . . . ?
Cu1 N1 C12 C11 -0.1(5) . . . . ?
C3 C4 C12 N1 -0.5(7) . . . . ?
C5 C4 C12 N1 178.2(5) . . . . ?
C3 C4 C12 C11 178.1(5) . . . . ?
C5 C4 C12 C11 -3.2(7) . . . . ?
N2 C11 C12 N1 2.6(6) . . . . ?
C7 C11 C12 N1 -178.1(4) . . . . ?
N2 C11 C12 C4 -176.1(4) . . . . ?
C7 C11 C12 C4 3.2(7) . . . . ?
C1' N1' C12' C4' 1.4(7) . . . . ?
Cu1 N1' C12' C4' -171.4(4) . . . . ?
C1' N1' C12' C11' -179.6(4) . . . . ?
Cu1 N1' C12' C11' 7.5(5) . . . . ?
C3' C4' C12' N1' -1.0(7) . . . . ?
C5' C4' C12' N1' 178.3(5) . . . . ?
C3' C4' C12' C11' -180.0(5) . . . . ?
C5' C4' C12' C11' -0.6(7) . . . . ?
N2' C11' C12' N1' -0.8(6) . . . . ?
C7' C11' C12' N1' -179.0(4) . . . . ?
N2' C11' C12' C4' 178.2(4) . . . . ?
C7' C11' C12' C4' 0.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Cl1 0.93 2.77 3.673(5) 163.0 3_776 yes
C9 H9 Cl1 0.93 2.66 3.569(5) 167.3 2_645 yes
C10 H10 O1^a 0.93 2.51 3.07(2) 118.7 . yes

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_PLAT244_JF28_DMF_BORATO_B_0m_a 
;
PROBLEM: Low ?Solvent? Ueq as Compared to Neighbors of Cl2 Check
RESPONSE: This alert is generated because there is disorder in perchlorate.
;
_vrf_PLAT260_JF28_DMF_BORATO_B_0m_a 
;
PROBLEM: Large Average Ueq of Residue Including Cl2 0.137 Check
RESPONSE: This alert is generated because there is disorder in perchlorate.
;
_vrf_PLAT906_JF28_DMF_BORATO_B_0m_a 
;
PROBLEM: Large K Value in the Analysis of Variance ...... 6.335 Check
RESPONSE: This alert is due to SAINT V8.40B underestimates the background,
resulting in overestimated values of Fo and high value of K.
;
# 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_JF_blue_A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2495857'
loop_
_audit_author_name
_audit_author_address
'Gustavo Terrestre'
;IQUIR, CONICET
Argentina
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
(μ-aqua)-tetrakis(acetato)-bis(1,10-phenanthroline)-di-copper
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Cu2 N4 O9'
_chemical_formula_sum            'C32 H30 Cu2 N4 O9'
_chemical_formula_weight         741.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.3171(10)
_cell_length_b                   9.4843(5)
_cell_length_c                   18.8728(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.875(2)
_cell_angle_gamma                90
_cell_volume                     3219.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    1.381
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            35605
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         25.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2971
_reflns_number_gt                2531
_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       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0569P)²+5.6432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2971
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_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
O1 O 0.67214(13) 0.2440(3) 0.77877(13) 0.0547(6) Uani 1 1 d . . . . .
O2 O 0.60140(16) 0.1138(2) 0.64727(15) 0.0636(7) Uani 1 1 d . . . . .
Cu1 Cu 0.59429(2) 0.29261(4) 0.69741(2) 0.04278(16) Uani 1 1 d . . . . .
O3 O 0.61237(12) 0.0849(2) 0.83380(13) 0.0562(6) Uani 1 1 d . . . . .
O4 O 0.67763(19) 0.2436(4) 0.59777(17) 0.0838(9) Uani 1 1 d . . . . .
O5 O 0.500000 0.2081(3) 0.750000 0.0462(7) Uani 1 2 d DS T P . .
H5 H 0.5380(15) 0.158(4) 0.7841(16) 0.069 Uiso 1 1 d D U . . .
N1 N 0.60628(14) 0.5004(3) 0.72114(13) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.51242(14) 0.3685(3) 0.61957(13) 0.0416(6) Uani 1 1 d . . . . .
C1 C 0.6560(2) 0.5647(4) 0.77076(19) 0.0578(9) Uani 1 1 d . . . . .
H1 H 0.690243 0.510338 0.801919 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6589(3) 0.7111(4) 0.7778(2) 0.0714(11) Uani 1 1 d . . . . .
H2 H 0.694820 0.752639 0.813023 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6093(3) 0.7929(4) 0.7336(3) 0.0722(11) Uani 1 1 d . . . . .
H3 H 0.611094 0.890435 0.738521 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5553(2) 0.7297(4) 0.6801(2) 0.0557(8) Uani 1 1 d . . . . .
C5 C 0.55686(17) 0.5824(3) 0.67601(16) 0.0417(6) Uani 1 1 d . . . . .
C6 C 0.50507(16) 0.5105(3) 0.62255(15) 0.0397(6) Uani 1 1 d . . . . .
C7 C 0.46449(19) 0.2982(3) 0.57129(17) 0.0516(8) Uani 1 1 d . . . . .
H7 H 0.468961 0.200662 0.569080 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4076(2) 0.3643(4) 0.52359(19) 0.0623(9) Uani 1 1 d . . . . .
H8 H 0.374636 0.311299 0.490464 0.075 Uiso 1 1 calc R U . . .
C9 C 0.40034(19) 0.5072(4) 0.52569(19) 0.0603(9) Uani 1 1 d . . . . .
H9 H 0.362727 0.552204 0.493691 0.072 Uiso 1 1 calc R U . . .
C10 C 0.44974(18) 0.5858(4) 0.57619(18) 0.0501(8) Uani 1 1 d . . . . .
C11 C 0.4489(2) 0.7360(4) 0.5826(2) 0.0682(10) Uani 1 1 d . . . . .
H11 H 0.412762 0.787614 0.552110 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4988(3) 0.8035(4) 0.6316(2) 0.0713(11) Uani 1 1 d . . . . .
H12 H 0.496800 0.901288 0.634148 0.086 Uiso 1 1 calc R U . . .
C13 C 0.66881(17) 0.1510(3) 0.82613(16) 0.0442(7) Uani 1 1 d . . . . .
C14 C 0.7404(2) 0.1203(5) 0.8777(2) 0.0693(11) Uani 1 1 d . . . . .
H14A H 0.751665 0.021618 0.876026 0.104 Uiso 1 1 calc R U . . .
H14B H 0.735190 0.145377 0.925785 0.104 Uiso 1 1 calc R U . . .
H14C H 0.779925 0.174266 0.864184 0.104 Uiso 1 1 calc R U . . .
C15 C 0.6467(3) 0.1299(5) 0.6054(2) 0.0691(11) Uani 1 1 d . . . . .
C16 C 0.6625(4) 0.0010(6) 0.5639(3) 0.119(2) Uani 1 1 d . . . . .
H16A H 0.699376 0.023421 0.535635 0.178 Uiso 1 1 calc R U . . .
H16B H 0.617644 -0.028876 0.532525 0.178 Uiso 1 1 calc R U . . .
H16C H 0.680506 -0.073502 0.597017 0.178 Uiso 1 1 calc R U . . .


_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
O1 C13 1.265(4) . ?
O1 Cu1 1.944(2) . ?
O2 C15 1.257(5) . ?
O2 Cu1 1.958(2) . ?
Cu1 N1 2.023(3) . ?
Cu1 N2 2.024(2) . ?
Cu1 O5 2.2930(12) . ?
O3 C13 1.241(4) . ?
O4 C15 1.240(6) . ?
O5 H5 0.978(5) . ?
N1 C1 1.326(4) . ?
N1 C5 1.363(4) . ?
N2 C7 1.321(4) . ?
N2 C6 1.355(4) . ?
C1 C2 1.395(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C4 C12 1.428(5) . ?
C5 C6 1.422(4) . ?
C6 C10 1.403(4) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.430(5) . ?
C11 C12 1.335(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.507(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.510(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C13 O1 Cu1 126.7(2) . . ?
C15 O2 Cu1 108.1(3) . . ?
O1 Cu1 O2 94.04(11) . . ?
O1 Cu1 N1 91.35(10) . . ?
O2 Cu1 N1 159.37(12) . . ?
O1 Cu1 N2 172.23(10) . . ?
O2 Cu1 N2 93.73(10) . . ?
N1 Cu1 N2 81.30(10) . . ?
O1 Cu1 O5 94.32(7) . . ?
O2 Cu1 O5 91.75(11) . . ?
N1 Cu1 O5 107.69(10) . . ?
N2 Cu1 O5 85.59(8) . . ?
Cu1 O5 Cu1 139.06(14) 2_656 . ?
Cu1 O5 H5 113(2) 2_656 . ?
Cu1 O5 H5 87(2) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 129.5(2) . . ?
C5 N1 Cu1 112.69(19) . . ?
C7 N2 C6 118.2(3) . . ?
C7 N2 Cu1 128.8(2) . . ?
C6 N2 Cu1 112.91(19) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C12 118.3(3) . . ?
C3 C4 C12 125.3(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 120.0(3) . . ?
N2 C6 C10 123.1(3) . . ?
N2 C6 C5 116.6(3) . . ?
C10 C6 C5 120.3(3) . . ?
N2 C7 C8 122.5(3) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C6 116.8(3) . . ?
C9 C10 C11 124.9(3) . . ?
C6 C10 C11 118.2(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C4 121.9(3) . . ?
C11 C12 H12 119.1 . . ?
C4 C12 H12 119.1 . . ?
O3 C13 O1 125.9(3) . . ?
O3 C13 C14 118.0(3) . . ?
O1 C13 C14 116.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O2 123.3(4) . . ?
O4 C15 C16 120.4(5) . . ?
O2 C15 C16 116.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C5 N1 C1 C2 0.1(5) . . . . ?
Cu1 N1 C1 C2 176.8(3) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C12 178.1(4) . . . . ?
C1 N1 C5 C4 -1.0(5) . . . . ?
Cu1 N1 C5 C4 -178.2(3) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
Cu1 N1 C5 C6 1.7(3) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C12 C4 C5 N1 -177.5(3) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C12 C4 C5 C6 2.6(5) . . . . ?
C7 N2 C6 C10 -0.9(5) . . . . ?
Cu1 N2 C6 C10 -176.9(2) . . . . ?
C7 N2 C6 C5 178.9(3) . . . . ?
Cu1 N2 C6 C5 2.9(3) . . . . ?
N1 C5 C6 N2 -3.2(4) . . . . ?
C4 C5 C6 N2 176.8(3) . . . . ?
N1 C5 C6 C10 176.7(3) . . . . ?
C4 C5 C6 C10 -3.4(5) . . . . ?
C6 N2 C7 C8 0.4(5) . . . . ?
Cu1 N2 C7 C8 175.7(3) . . . . ?
N2 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 C6 0.1(5) . . . . ?
C8 C9 C10 C11 178.6(4) . . . . ?
N2 C6 C10 C9 0.7(5) . . . . ?
C5 C6 C10 C9 -179.2(3) . . . . ?
N2 C6 C10 C11 -177.9(3) . . . . ?
C5 C6 C10 C11 2.2(5) . . . . ?
C9 C10 C11 C12 -178.9(4) . . . . ?
C6 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C4 -0.3(7) . . . . ?
C5 C4 C12 C11 -0.8(6) . . . . ?
C3 C4 C12 C11 -179.3(4) . . . . ?
Cu1 O1 C13 O3 -8.6(5) . . . . ?
Cu1 O1 C13 C14 171.9(3) . . . . ?
Cu1 O2 C15 O4 -2.4(5) . . . . ?
Cu1 O2 C15 C16 177.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O1 0.978(5) 2.61(4) 3.116(2) 112(3) . yes
O5 H5 O3 0.978(5) 1.653(9) 2.622(3) 170(3) . yes
C1 H1 O1 0.93 2.57 3.057(5) 112.8 . yes
C2 H2 O4 0.93 2.61 3.453(5) 150.9 4_656 yes

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.072


# start Validation Reply Form
_vrf_PLAT094_JF_blue_A_0m_a      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.91 Report
RESPONSE: : After inspection, the residual electron density does not make chemical
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT241_JF_blue_A_0m_a      
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O4 Check
RESPONSE: This alert is related to the measurement at room temperature.
;
_vrf_PLAT242_JF_blue_A_0m_a      
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C13 Check
RESPONSE: This alert is related to the measurement at room temperature.
;
# end Validation Reply Form
