# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jnu-4
_audit_block_doi                 10.5517/ccdc.csd.cc2bjndy
_database_code_depnum_ccdc_archive 'CCDC 2160960'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 H10 Cu N4 O4, 3(H2 O), 2(C2 H3 N), C1.5 H3 N0.75'
_chemical_formula_sum            'C21.50 H25 Cu N6.75 O7'
_chemical_formula_weight         553.52
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   14.23210(10)
_cell_length_b                   13.23780(10)
_cell_length_c                   14.6287(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1530(10)
_cell_angle_gamma                90
_cell_volume                     2751.90(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      76.5990
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1145
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14174
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.553
_diffrn_reflns_theta_min         4.565
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  24.00   0.50    0.50    --   -0.90 -82.00 150.00  126
  2  ω     13.00  88.00   0.50    0.50    --    0.90  38.00 -30.00  150
  3  ω    -13.00  15.00   0.50    0.50    --    0.90  82.00 150.00   56
  4  ω    -21.00   5.00   0.50    0.50    --    0.90  38.00 -30.00   52
  5  ω     89.00 115.00   0.50    1.08    --  105.10  19.00-120.00   52
  6  ω    166.00 192.00   0.50    1.08    --  105.10  19.00-120.00   52
  7  ω     93.00 187.00   0.50    1.08    --  105.10  38.00  30.00  188
  8  ω     86.00 133.00   0.50    1.08    --  105.10 -82.00-120.00   94
  9  ω     20.00 140.00   0.50    1.08    --  105.10 -82.00-150.00  240
 10  ω     30.00 138.00   0.50    1.08    --  105.10 -77.00  60.00  216
 11  ω     82.00 141.00   0.50    1.08    --  105.10  82.00 -30.00  118
 12  ω    123.00 184.00   0.50    1.08    --  105.10  38.00  60.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4900
_reflns_number_total             5536
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.651
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1134
_refine_ls_restrained_S_all      1.058
_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)+(0.1441P)²+14.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.2960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C17-N5
 1.137 with sigma of 0.01
 C17-C18
 1.456 with sigma of 0.01
 C18-N5
 2.593 with sigma of 0.02
 C19-N6
 1.137 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C20-N6
 2.593 with sigma of 0.02
 C21-N7
 1.137 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 C22-N7
 2.593 with sigma of 0.02
 C23-N8
 1.137 with sigma of 0.01
 C23-C24
 1.456 with sigma of 0.01
 C24-N8
 2.593 with sigma of 0.02
 N8-O4
 3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N5 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N6 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N7 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C23 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N6, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C17, C18
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C20, N6, C19
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 N7, C21, C22
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 N8, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N5(0.5) C17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) N6(0.75)
 C19(0.75) C20(0.75) N8(0.5) C23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
6.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), N5(C17,C18), N6(C19,C20), N7(C21,C22),
 N8(C23,C24)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu1 Cu 1.000000 0.500000 0.000000 0.0273(4) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 0.500000 0.0667(6) Uani 1 2 d S . P . .
O1 O 0.9534(3) 0.4280(3) 0.1043(2) 0.0335(8) Uani 1 1 d . . . . .
O2 O 0.5855(3) 0.4425(4) 0.4134(3) 0.0481(11) Uani 1 1 d . . . . .
N1 N 0.8375(3) 0.1947(3) 0.3395(2) 0.0219(8) Uani 1 1 d . . . . .
N2 N 0.9120(3) 0.0780(3) 0.4172(3) 0.0269(8) Uani 1 1 d . . . . .
O3 O 0.8667(3) 0.5671(3) 0.1059(3) 0.0487(11) Uani 1 1 d . . . . .
N3 N 0.8509(3) 0.0304(3) 0.3555(3) 0.0286(9) Uani 1 1 d . . . . .
C1 C 0.8102(3) 0.2939(3) 0.3088(3) 0.0221(9) Uani 1 1 d . . . . .
N4 N 0.5961(3) 0.0352(4) 0.1003(3) 0.0414(11) Uani 1 1 d . . . . .
C2 C 0.8615(3) 0.3399(3) 0.2421(3) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.913872 0.306509 0.218233 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9047(3) 0.1748(3) 0.4084(3) 0.0244(9) Uani 1 1 d . . . . .
C4 C 0.8065(3) 0.1023(4) 0.3088(3) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.7087(3) 0.4377(4) 0.3152(4) 0.0325(11) Uani 1 1 d . . . . .
C6 C 0.8350(3) 0.4350(4) 0.2109(3) 0.0295(10) Uani 1 1 d . . . . .
C7 C 0.7334(3) 0.0829(4) 0.2361(3) 0.0290(10) Uani 1 1 d . . . . .
C8 C 0.7344(3) 0.3410(4) 0.3461(3) 0.0271(10) Uani 1 1 d . . . . .
H8 H 0.700471 0.308372 0.391856 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7598(4) 0.4843(4) 0.2481(4) 0.0349(12) Uani 1 1 d . . . . .
H9 H 0.743037 0.550319 0.227668 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8882(4) 0.4818(4) 0.1350(4) 0.0363(12) Uani 1 1 d . . . . .
C11 C 0.6439(4) 0.1226(5) 0.0979(4) 0.0400(13) Uani 1 1 d . . . . .
H11 H 0.629867 0.168056 0.048741 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7128(4) 0.1491(4) 0.1641(4) 0.0367(12) Uani 1 1 d . . . . .
H12 H 0.745358 0.211435 0.160280 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9582(4) 0.2539(4) 0.4603(4) 0.0400(13) Uani 1 1 d . . . . .
H13A H 0.988784 0.298622 0.417475 0.060 Uiso 1 1 calc R U . . .
H13B H 1.006193 0.222201 0.501469 0.060 Uiso 1 1 calc R U . . .
H13C H 0.915194 0.293419 0.496213 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6299(4) 0.4921(4) 0.3577(5) 0.0461(15) Uani 1 1 d . . . . .
C15 C 0.6836(4) -0.0076(4) 0.2386(5) 0.0449(14) Uani 1 1 d . . . . .
H15 H 0.695749 -0.054323 0.287074 0.054 Uiso 1 1 calc R U . . .
O4 O 0.6105(4) 0.5773(4) 0.3351(8) 0.137(4) Uani 1 1 d D . . . .
C16 C 0.6164(5) -0.0281(5) 0.1696(5) 0.0512(16) Uani 1 1 d . . . . .
H16 H 0.583034 -0.090174 0.171545 0.061 Uiso 1 1 calc R U . . .
O5 O 0.4320(4) 0.3161(5) 0.5037(6) 0.0856(19) Uani 1 1 d G . . . .
H5A H 0.489490 0.333209 0.502484 0.128 Uiso 1 1 d G U . . .
H5B H 0.426933 0.252787 0.495082 0.128 Uiso 1 1 d G U . . .
O6 O 1.0416(5) 0.1820(5) 0.2374(6) 0.087(2) Uani 1 1 d G . . . .
H6A H 1.089922 0.153028 0.262032 0.131 Uiso 1 1 d G U . . .
H6B H 1.013530 0.141884 0.199636 0.131 Uiso 1 1 d G U . . .
O7 O 1.1520(6) 0.1920(5) 0.6365(8) 0.117(3) Uani 1 1 d G . . . .
H7A H 1.126848 0.134007 0.640017 0.175 Uiso 1 1 d G U . . .
H7B H 1.186882 0.193419 0.591165 0.175 Uiso 1 1 d G U . . .
N5 N 0.4884(12) -0.1678(14) 0.3305(12) 0.117(6) Uani 0.5 1 d DG U P . .
C17 C 0.4859(7) -0.2203(10) 0.2688(10) 0.103(6) Uani 0.5 1 d DG U P . .
C18 C 0.4841(10) -0.2883(10) 0.1905(10) 0.068(3) Uani 0.5 1 d DG U P . .
H18A H 0.434342 -0.267175 0.145508 0.102 Uiso 0.5 1 calc R U P . .
H18B H 0.471652 -0.357313 0.210756 0.102 Uiso 0.5 1 calc R U P . .
H18C H 0.545001 -0.286062 0.162397 0.102 Uiso 0.5 1 calc R U P . .
N6 N 0.6991(6) 0.1514(6) 0.5048(5) 0.067(2) Uani 0.75 1 d DG U P . .
C19 C 0.6768(6) 0.0689(6) 0.5052(6) 0.078(3) Uani 0.75 1 d DG U P . .
C20 C 0.6497(14) -0.0372(7) 0.5053(13) 0.168(11) Uani 0.75 1 d DG U P . .
H20A H 0.608507 -0.051590 0.451033 0.252 Uiso 1 1 calc R U . . .
H20B H 0.616281 -0.051932 0.560584 0.252 Uiso 1 1 calc R U . . .
H20C H 0.706214 -0.079472 0.504451 0.252 Uiso 1 1 calc R U . . .
N7 N 0.9581(7) 0.0292(8) 0.1267(7) 0.114(3) Uani 1 1 d DG U . . .
C21 C 0.9067(6) -0.0068(7) 0.0740(6) 0.115(4) Uani 1 1 d DG U . . .
C22 C 0.8417(9) -0.0521(13) 0.0055(11) 0.185(9) Uani 1 1 d DG U . . .
H22A H 0.872342 -0.057853 -0.052672 0.278 Uiso 1 1 calc R U . . .
H22B H 0.785564 -0.009441 -0.003072 0.278 Uiso 1 1 calc R U . . .
H22C H 0.823296 -0.119371 0.025936 0.278 Uiso 1 1 calc R U . . .
N8 N 0.6983(8) 0.7601(8) 0.2746(11) 0.084(4) Uani 0.5 1 d DG U P . .
C23 C 0.7173(8) 0.7512(7) 0.2006(11) 0.171(13) Uani 0.5 1 d DG U P . .
C24 C 0.7428(15) 0.7410(10) 0.1060(12) 0.108(7) Uani 0.5 1 d DG U P . .
H24A H 0.710371 0.682342 0.078096 0.162 Uiso 0.5 1 calc R U P . .
H24B H 0.810951 0.731582 0.104355 0.162 Uiso 0.5 1 calc R U P . .
H24C H 0.724093 0.802081 0.071805 0.162 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.945(3) . ?
Cu1 O1 1.946(3) 3_765 ?
Cu1 N2 1.984(4) 4_565 ?
Cu1 N2 1.984(4) 2_755 ?
Cu2 O2 1.959(4) . ?
Cu2 O2 1.959(4) 3_666 ?
Cu2 N4 2.004(4) 4_566 ?
Cu2 N4 2.004(4) 2_655 ?
O1 C10 1.272(7) . ?
O2 C14 1.244(8) . ?
N1 C1 1.435(6) . ?
N1 C3 1.376(6) . ?
N1 C4 1.368(6) . ?
N2 N3 1.372(6) . ?
N2 C3 1.292(6) . ?
O3 C10 1.240(7) . ?
N3 C4 1.313(6) . ?
C1 C2 1.390(6) . ?
C1 C8 1.384(6) . ?
N4 C11 1.344(7) . ?
N4 C16 1.335(8) . ?
C2 H2 0.9500 . ?
C2 C6 1.384(7) . ?
C3 C13 1.480(7) . ?
C4 C7 1.468(6) . ?
C5 C8 1.399(7) . ?
C5 C9 1.398(7) . ?
C5 C14 1.496(8) . ?
C6 C9 1.389(7) . ?
C6 C10 1.510(7) . ?
C7 C12 1.389(7) . ?
C7 C15 1.393(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.204(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(9) . ?
C16 H16 0.9500 . ?
O5 H5A 0.8503 . ?
O5 H5B 0.8498 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
N5 C17 1.1375 . ?
C17 C18 1.4561 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N6 C19 1.1372 . ?
C19 C20 1.4562 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N7 C21 1.1372 . ?
C21 C22 1.4558 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N8 C23 1.1374 . ?
C23 C24 1.4556 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 Cu1 O1 180.0 . 3_765 ?
O1 Cu1 N2 89.59(15) 3_765 2_755 ?
O1 Cu1 N2 90.41(15) . 2_755 ?
O1 Cu1 N2 89.59(15) . 4_565 ?
O1 Cu1 N2 90.41(15) 3_765 4_565 ?
N2 Cu1 N2 180.0(3) 4_565 2_755 ?
O2 Cu2 O2 180.0 . 3_666 ?
O2 Cu2 N4 87.71(18) 3_666 2_655 ?
O2 Cu2 N4 92.29(18) . 2_655 ?
O2 Cu2 N4 87.71(18) . 4_566 ?
O2 Cu2 N4 92.29(18) 3_666 4_566 ?
N4 Cu2 N4 180.0 4_566 2_655 ?
C10 O1 Cu1 106.9(3) . . ?
C14 O2 Cu2 125.0(4) . . ?
C3 N1 C1 124.7(4) . . ?
C4 N1 C1 129.7(4) . . ?
C4 N1 C3 105.6(4) . . ?
N3 N2 Cu1 121.3(3) . 2_745 ?
C3 N2 Cu1 128.4(3) . 2_745 ?
C3 N2 N3 110.2(4) . . ?
C4 N3 N2 106.2(4) . . ?
C2 C1 N1 118.5(4) . . ?
C8 C1 N1 119.5(4) . . ?
C8 C1 C2 122.0(4) . . ?
C11 N4 Cu2 120.4(4) . 2_645 ?
C16 N4 Cu2 121.4(4) . 2_645 ?
C16 N4 C11 118.1(5) . . ?
C1 C2 H2 120.5 . . ?
C6 C2 C1 119.1(4) . . ?
C6 C2 H2 120.5 . . ?
N1 C3 C13 123.9(4) . . ?
N2 C3 N1 108.1(4) . . ?
N2 C3 C13 128.0(4) . . ?
N1 C4 C7 126.6(4) . . ?
N3 C4 N1 109.8(4) . . ?
N3 C4 C7 123.5(4) . . ?
C8 C5 C14 119.6(5) . . ?
C9 C5 C8 119.6(5) . . ?
C9 C5 C14 120.7(5) . . ?
C2 C6 C9 120.0(4) . . ?
C2 C6 C10 118.5(5) . . ?
C9 C6 C10 121.5(5) . . ?
C12 C7 C4 123.5(4) . . ?
C12 C7 C15 118.4(5) . . ?
C15 C7 C4 118.1(5) . . ?
C1 C8 C5 118.7(4) . . ?
C1 C8 H8 120.7 . . ?
C5 C8 H8 120.7 . . ?
C5 C9 H9 119.7 . . ?
C6 C9 C5 120.7(5) . . ?
C6 C9 H9 119.7 . . ?
O1 C10 C6 115.8(5) . . ?
O3 C10 O1 124.0(5) . . ?
O3 C10 C6 120.2(5) . . ?
N4 C11 H11 118.7 . . ?
N4 C11 C12 122.7(5) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.9(5) . . ?
C11 C12 H12 120.6 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C5 115.9(5) . . ?
O4 C14 O2 123.9(6) . . ?
O4 C14 C5 120.1(7) . . ?
C7 C15 H15 120.5 . . ?
C16 C15 C7 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
N4 C16 C15 123.0(5) . . ?
N4 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
N5 C17 C18 179.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 179.08(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C22 179.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 179.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cu1 O1 C10 O3 -5.2(6) . . . . ?
Cu1 O1 C10 C6 174.1(3) . . . . ?
Cu1 N2 N3 C4 -177.0(3) 2_745 . . . ?
Cu1 N2 C3 N1 176.9(3) 2_745 . . . ?
Cu1 N2 C3 C13 -2.3(8) 2_745 . . . ?
Cu2 O2 C14 C5 165.0(4) . . . . ?
Cu2 O2 C14 O4 -17.8(12) . . . . ?
Cu2 N4 C11 C12 -178.2(5) 2_645 . . . ?
Cu2 N4 C16 C15 178.4(6) 2_645 . . . ?
N1 C1 C2 C6 179.1(4) . . . . ?
N1 C1 C8 C5 -179.9(4) . . . . ?
N1 C4 C7 C12 27.8(8) . . . . ?
N1 C4 C7 C15 -153.6(5) . . . . ?
N2 N3 C4 N1 -0.2(5) . . . . ?
N2 N3 C4 C7 -179.1(4) . . . . ?
N3 N2 C3 N1 0.1(5) . . . . ?
N3 N2 C3 C13 -179.2(5) . . . . ?
N3 C4 C7 C12 -153.5(5) . . . . ?
N3 C4 C7 C15 25.1(8) . . . . ?
C1 N1 C3 N2 -179.3(4) . . . . ?
C1 N1 C3 C13 -0.1(7) . . . . ?
C1 N1 C4 N3 179.3(4) . . . . ?
C1 N1 C4 C7 -1.8(7) . . . . ?
C1 C2 C6 C9 1.8(7) . . . . ?
C1 C2 C6 C10 -176.9(4) . . . . ?
N4 C11 C12 C7 -0.1(9) . . . . ?
C2 C1 C8 C5 0.3(7) . . . . ?
C2 C6 C9 C5 -1.7(7) . . . . ?
C2 C6 C10 O1 1.1(7) . . . . ?
C2 C6 C10 O3 -179.6(5) . . . . ?
C3 N1 C1 C2 86.5(5) . . . . ?
C3 N1 C1 C8 -93.4(5) . . . . ?
C3 N1 C4 N3 0.3(5) . . . . ?
C3 N1 C4 C7 179.1(5) . . . . ?
C3 N2 N3 C4 0.1(5) . . . . ?
C4 N1 C1 C2 -92.4(5) . . . . ?
C4 N1 C1 C8 87.7(6) . . . . ?
C4 N1 C3 N2 -0.2(5) . . . . ?
C4 N1 C3 C13 179.1(5) . . . . ?
C4 C7 C12 C11 178.5(5) . . . . ?
C4 C7 C15 C16 -178.4(6) . . . . ?
C7 C15 C16 N4 -0.4(11) . . . . ?
C8 C1 C2 C6 -1.1(6) . . . . ?
C8 C5 C9 C6 0.9(8) . . . . ?
C8 C5 C14 O2 -6.6(9) . . . . ?
C8 C5 C14 O4 176.0(8) . . . . ?
C9 C5 C8 C1 -0.2(7) . . . . ?
C9 C5 C14 O2 176.5(5) . . . . ?
C9 C5 C14 O4 -0.9(11) . . . . ?
C9 C6 C10 O1 -177.5(5) . . . . ?
C9 C6 C10 O3 1.8(8) . . . . ?
C10 C6 C9 C5 176.9(5) . . . . ?
C11 N4 C16 C15 0.3(11) . . . . ?
C12 C7 C15 C16 0.3(9) . . . . ?
C14 C5 C8 C1 -177.1(5) . . . . ?
C14 C5 C9 C6 177.8(5) . . . . ?
C15 C7 C12 C11 -0.1(8) . . . . ?
C16 N4 C11 C12 0.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


# start Validation Reply Form
_vrf_PLAT420_jnu-4               
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5B      .     Please Check 
RESPONSE:  arising from the uncoordinated water molecule
;
# end Validation Reply Form
