# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2243167'
loop_
_audit_author_name
_audit_author_address
'Hong Xin Li  '
;Shaanxi normal university
China
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H19 Cu4 N6 O14, C8 H12 Cu2 O10'
_chemical_formula_sum            'C42 H31 Cu6 N6 O24'
_chemical_formula_weight         1384.97
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   34.8261(6)
_cell_length_b                   34.8261(6)
_cell_length_c                   17.3791(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18254.4(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    152.99
_cell_measurement_theta_max      49.87
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0555 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8432.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             4146
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.353
_diffrn_reflns_theta_max         63.353
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3582
_reflns_number_total             5413
_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       '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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1401
_refine_ls_restrained_S_all      1.831
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4080
_refine_ls_wR_factor_ref         0.4432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cu02-O5
 1.95 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
Cu02 \\sim O5 \\sim N1 \\sim C00I \\sim N00C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C008) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 Cu02, O5, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H00A(0.25) H00B(0.125) H00C(0.25) H11A(0.5) H11B(0.5) H11C(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5)
5.a Riding coordinates:
 C00B(H00A,H00B,H00C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
5.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00G(H00G), C00E(H00E)
5.c Fitted hexagon refined as free rotating group:
 C00A(C00H,C00O,C00F,C00G,C00E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.50647(2) 1.01295(4) 0.57267(6) 0.0428(5) Uani 1 2 d S T P . .
Cu02 Cu 0.63997(12) 0.86682(8) 0.750000 0.2016(19) Uani 1 2 d DS TU P . .
O004 O 0.51692(10) 1.03384(19) 0.6879(3) 0.0572(15) Uani 1 2 d S T P . .
O005 O 0.52388(16) 0.96792(15) 0.5796(2) 0.0585(12) Uani 1 1 d . . . . .
O006 O 0.5106(2) 0.94388(17) 0.4579(3) 0.0816(16) Uani 1 1 d . . . . .
C008 C 0.50690(18) 1.0138(4) 0.750000 0.040(3) Uani 1 4 d S TU P . .
C009 C 0.5239(2) 0.9444(2) 0.5246(4) 0.0640(18) Uani 1 1 d . . . . .
C00A C 0.5413(2) 0.91338(17) 0.5434(3) 0.073(2) Uani 1 1 d G . . . .
C00H C 0.5552(2) 0.91197(19) 0.6178(3) 0.103(3) Uani 1 1 d G . . . .
H00H H 0.554257 0.930791 0.656394 0.123 Uiso 1 1 calc R U . . .
C00O C 0.5705(3) 0.8830(2) 0.6356(3) 0.133(4) Uani 1 1 d G . . . .
H00O H 0.579996 0.882073 0.686429 0.160 Uiso 1 1 calc R U . . .
C00F C 0.5718(3) 0.8555(2) 0.5791(4) 0.127(4) Uani 1 1 d G . . . .
C00G C 0.5579(3) 0.8569(2) 0.5047(4) 0.133(4) Uani 1 1 d G . . . .
H00G H 0.558830 0.838092 0.466069 0.160 Uiso 1 1 calc R U . . .
C00E C 0.5426(3) 0.88585(19) 0.4869(3) 0.116(4) Uani 1 1 d G . . . .
H00E H 0.533090 0.886810 0.436031 0.139 Uiso 1 1 calc R U . . .
C00B C 0.4812(2) 0.9624(4) 0.750000 0.052(3) Uani 1 4 d S T P . .
H00A H 0.462318 0.950360 0.795810 0.078 Uiso 0.25 1 d R U P A -1
H00B H 0.502308 0.950360 0.750460 0.078 Uiso 0.25 1 d R U P A -1
H00C H 0.462708 0.950360 0.703730 0.078 Uiso 0.25 1 d R U P A -1
N00C N 0.5661(5) 0.7830(3) 0.5571(8) 0.136(5) Uani 1 2 d S TU P . .
C00I C 0.5861(5) 0.8235(3) 0.5977(10) 0.156(5) Uani 1 1 d . U . . .
N1 N 0.6093(4) 0.8251(3) 0.6599(9) 0.186(5) Uani 1 1 d . U . . .
Cu1 Cu 0.56479(12) 0.81975(10) 0.250000 0.1763(14) Uani 1 2 d S T P . .
O2 O 0.6121(4) 0.8376(3) 0.3353(7) 0.187(4) Uani 1 1 d . . . . .
O3 O 0.5198(5) 0.7926(4) 0.3216(9) 0.205(5) Uani 1 1 d . . . . .
O4 O 0.5764(6) 0.8938(7) 0.250000 0.232(8) Uani 1 2 d S T P . .
C13 C 0.6237(8) 0.8119(4) 0.3612(16) 0.172(9) Uani 1 2 d S T P . .
C11 C 0.6613(10) 0.8306(5) 0.4239(17) 0.251(16) Uani 1 2 d S T P . .
H11A H 0.681013 0.818670 0.415413 0.376 Uiso 0.5 1 d R U P B -1
H11B H 0.647933 0.822150 0.475183 0.376 Uiso 0.5 1 d R U P B -1
H11C H 0.678353 0.863170 0.420233 0.376 Uiso 0.5 1 d R U P B -1
C1 C 0.4736(11) 0.7368(6) 0.429(2) 0.33(2) Uani 1 2 d S T P . .
H1A H 0.448148 0.741520 0.418708 0.492 Uiso 0.5 1 d R U P C -1
H1B H 0.489718 0.755190 0.474208 0.492 Uiso 0.5 1 d R U P C -1
H1C H 0.463298 0.706230 0.438948 0.492 Uiso 0.5 1 d R U P C -1
C6 C 0.5069(9) 0.7535(4) 0.3522(17) 0.24(2) Uani 1 2 d S T P . .
O5 O 0.67224(15) 0.88468(12) 0.6529(2) 0.144(3) Uani 1 1 d D 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
Cu01 Cu01 2.644(2) 13_676 ?
Cu01 O004 2.099(5) . ?
Cu01 O005 1.947(4) . ?
Cu01 O005 1.947(4) 20 ?
Cu01 O006 1.946(5) 13_676 ?
Cu01 O006 1.946(5) 8_676 ?
Cu02 N1 2.037(12) . ?
Cu02 N1 2.037(12) 16_557 ?
Cu02 O5 1.9489(10) . ?
Cu02 O5 1.9490(10) 16_557 ?
O004 C008 1.237(7) . ?
O005 C009 1.260(8) . ?
O006 C009 1.246(8) . ?
C008 C00B 1.551(17) . ?
C009 C00A 1.512(8) . ?
C00A C00H 1.3900 . ?
C00A C00E 1.3900 . ?
C00H H00H 0.9500 . ?
C00H C00O 1.3900 . ?
C00O H00O 0.9500 . ?
C00O C00F 1.3900 . ?
C00F C00G 1.3900 . ?
C00F C00I 1.466(11) . ?
C00G H00G 0.9500 . ?
C00G C00E 1.3900 . ?
C00E H00E 0.9500 . ?
C00B H00A 0.9828 . ?
C00B H00B 1.0119 . ?
C00B H00C 0.9832 . ?
N00C C00I 1.410(16) . ?
N00C C00I 1.410(16) 21_565 ?
C00I N1 1.333(15) . ?
N1 N1 1.426(14) 21_565 ?
Cu1 Cu1 2.602(5) 21_565 ?
Cu1 O2 2.067(12) 16_556 ?
Cu1 O2 2.067(12) . ?
Cu1 O3 1.847(14) . ?
Cu1 O3 1.847(14) 16_556 ?
Cu1 O4 2.401(19) . ?
O2 C13 1.239(15) . ?
O3 C6 1.317(16) . ?
C13 C11 1.57(3) . ?
C11 H11A 0.9768 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9835 . ?
C1 H1A 0.9960 . ?
C1 H1B 0.9904 . ?
C1 H1C 0.9541 . ?
C1 C6 1.67(4) . ?

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
O004 Cu01 Cu01 179.7(2) . 13_676 ?
O005 Cu01 Cu01 81.57(12) . 13_676 ?
O005 Cu01 Cu01 81.57(12) 20 13_676 ?
O005 Cu01 O004 98.62(16) . . ?
O005 Cu01 O004 98.62(16) 20 . ?
O005 Cu01 O005 91.1(3) . 20 ?
O006 Cu01 Cu01 86.37(14) 13_676 13_676 ?
O006 Cu01 Cu01 86.37(14) 8_676 13_676 ?
O006 Cu01 O004 93.43(18) 13_676 . ?
O006 Cu01 O004 93.43(18) 8_676 . ?
O006 Cu01 O005 89.4(2) 8_676 . ?
O006 Cu01 O005 167.71(18) 8_676 20 ?
O006 Cu01 O005 167.71(18) 13_676 . ?
O006 Cu01 O005 89.4(2) 13_676 20 ?
O006 Cu01 O006 87.4(4) 8_676 13_676 ?
N1 Cu02 N1 100.4(8) 16_557 . ?
O5 Cu02 N1 155.0(3) . 16_557 ?
O5 Cu02 N1 155.0(3) 16_557 . ?
O5 Cu02 N1 64.9(4) 16_557 16_557 ?
O5 Cu02 N1 64.9(4) . . ?
O5 Cu02 O5 119.9(4) . 16_557 ?
C008 O004 Cu01 133.3(6) . . ?
C009 O005 Cu01 125.4(4) . . ?
C009 O006 Cu01 120.0(4) . 13_676 ?
O004 C008 O004 121.5(10) . 16_557 ?
O004 C008 C00B 119.2(5) 16_557 . ?
O004 C008 C00B 119.2(5) . . ?
O005 C009 C00A 115.6(6) . . ?
O006 C009 O005 126.4(6) . . ?
O006 C009 C00A 118.1(6) . . ?
C00H C00A C009 119.8(4) . . ?
C00H C00A C00E 120.0 . . ?
C00E C00A C009 120.2(4) . . ?
C00A C00H H00H 120.0 . . ?
C00O C00H C00A 120.0 . . ?
C00O C00H H00H 120.0 . . ?
C00H C00O H00O 120.0 . . ?
C00H C00O C00F 120.0 . . ?
C00F C00O H00O 120.0 . . ?
C00O C00F C00I 120.6(8) . . ?
C00G C00F C00O 120.0 . . ?
C00G C00F C00I 119.3(8) . . ?
C00F C00G H00G 120.0 . . ?
C00F C00G C00E 120.0 . . ?
C00E C00G H00G 120.0 . . ?
C00A C00E H00E 120.0 . . ?
C00G C00E C00A 120.0 . . ?
C00G C00E H00E 120.0 . . ?
C008 C00B H00A 111.6 . . ?
C008 C00B H00B 111.0 . . ?
C008 C00B H00C 111.6 . . ?
H00A C00B H00B 106.7 . . ?
H00A C00B H00C 109.0 . . ?
H00B C00B H00C 106.7 . . ?
C00I N00C C00I 97.5(15) . 21_565 ?
N00C C00I C00F 117.6(12) . . ?
N1 C00I C00F 125.1(10) . . ?
N1 C00I N00C 115.8(9) . . ?
C00I N1 Cu02 138.1(6) . . ?
C00I N1 N1 105.1(5) . 21_565 ?
N1 N1 Cu02 116.8(3) 21_565 . ?
O2 Cu1 Cu1 84.4(3) . 21_565 ?
O2 Cu1 Cu1 84.4(3) 16_556 21_565 ?
O2 Cu1 O2 91.7(7) 16_556 . ?
O2 Cu1 O4 89.8(4) 16_556 . ?
O2 Cu1 O4 89.7(4) . . ?
O3 Cu1 Cu1 85.0(4) . 21_565 ?
O3 Cu1 Cu1 85.0(4) 16_556 21_565 ?
O3 Cu1 O2 90.9(6) . . ?
O3 Cu1 O2 168.8(5) . 16_556 ?
O3 Cu1 O2 168.8(5) 16_556 . ?
O3 Cu1 O2 90.8(6) 16_556 16_556 ?
O3 Cu1 O3 84.7(10) . 16_556 ?
O3 Cu1 O4 101.2(5) . . ?
O3 Cu1 O4 101.2(5) 16_556 . ?
O4 Cu1 Cu1 171.6(4) . 21_565 ?
C13 O2 Cu1 122.9(13) . . ?
C6 O3 Cu1 124.4(15) . . ?
O2 C13 O2 125(2) 21_565 . ?
O2 C13 C11 117.2(12) 21_565 . ?
O2 C13 C11 117.2(12) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.4 . . ?
H11A C11 H11B 109.7 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.2 . . ?
H1A C1 H1B 107.4 . . ?
H1A C1 H1C 110.3 . . ?
H1B C1 H1C 110.7 . . ?
C6 C1 H1A 108.6 . . ?
C6 C1 H1B 109.8 . . ?
C6 C1 H1C 109.9 . . ?
O3 C6 O3 120(3) . 21_565 ?
O3 C6 C1 120.0(13) . . ?
O3 C6 C1 120.0(13) 21_565 . ?

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
Cu01 O004 C008 O004 180.000(5) . . . 16_557 ?
Cu01 O004 C008 C00B 0.000(5) . . . . ?
Cu01 O005 C009 O006 -4.4(11) . . . . ?
Cu01 O005 C009 C00A 176.7(4) . . . . ?
Cu01 O006 C009 O005 7.4(11) 13_676 . . . ?
Cu01 O006 C009 C00A -173.7(5) 13_676 . . . ?
O005 C009 C00A C00H 0.9(8) . . . . ?
O005 C009 C00A C00E 179.8(5) . . . . ?
O006 C009 C00A C00H -178.0(6) . . . . ?
O006 C009 C00A C00E 0.9(9) . . . . ?
C009 C00A C00H C00O 178.9(6) . . . . ?
C009 C00A C00E C00G -178.9(6) . . . . ?
C00A C00H C00O C00F 0.0 . . . . ?
C00H C00A C00E C00G 0.0 . . . . ?
C00H C00O C00F C00G 0.0 . . . . ?
C00H C00O C00F C00I -177.4(9) . . . . ?
C00O C00F C00G C00E 0.0 . . . . ?
C00O C00F C00I N00C 146.7(11) . . . . ?
C00O C00F C00I N1 -18.6(19) . . . . ?
C00F C00G C00E C00A 0.0 . . . . ?
C00F C00I N1 Cu02 -6(3) . . . . ?
C00F C00I N1 N1 171.1(11) . . . 21_565 ?
C00G C00F C00I N00C -30.7(16) . . . . ?
C00G C00F C00I N1 164.0(12) . . . . ?
C00E C00A C00H C00O 0.0 . . . . ?
N00C C00I N1 Cu02 -171.4(12) . . . . ?
N00C C00I N1 N1 5.6(15) . . . 21_565 ?
C00I C00F C00G C00E 177.4(9) . . . . ?
C00I N00C C00I C00F -174.9(6) 21_565 . . . ?
C00I N00C C00I N1 -8(2) 21_565 . . . ?
Cu1 Cu1 O3 C6 7(2) 21_565 . . . ?
Cu1 O2 C13 O2 7(4) . . . 21_565 ?
Cu1 O2 C13 C11 177.9(16) . . . . ?
Cu1 O3 C6 O3 -14(4) . . . 21_565 ?
Cu1 O3 C6 C1 167.2(16) . . . . ?
O2 Cu1 O3 C6 25(5) 16_556 . . . ?
O2 Cu1 O3 C6 -77(2) . . . . ?
O3 Cu1 O3 C6 92(2) 16_556 . . . ?
O4 Cu1 O3 C6 -167(2) . . . . ?

_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 -0.795 -0.608 -0.614 11974.3 2590.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
#==============================================================================
# End Validation Reply Form
#==============================================================================
_olex2_submission_special_instructions 'No special instructions were received'
#==============================================================================
# Start Validation Reply Form
#==============================================================================
_vrf_PLAT213_a                   
;
PROBLEM: Atom O5              has ADP max/min Ratio .....        5.3 prolat
RESPONSE: : : This could be a minor effect of the disorder, or due to missing 
description of the bonding density.
;
_vrf_PLAT973_a                   
;
PROBLEM: Check Calcd Positive Resid. Density on      Cu01       2.99 eA-3 
RESPONSE: It is common for residual density to remain near heavy atoms, due 
to fourier termination ripples.
;
