# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Anupama_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2514870'
loop_
_audit_author_name
_audit_author_address
'ANUPAMA MANNA'
;IIT KHARAGPUR
India
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H16 Cu2 N7 O7, N O3, H2 O'
_chemical_formula_sum            'C12 H18 Cu2 N8 O11'
_chemical_formula_weight         577.42
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.185(4)
_cell_length_b                   10.141(4)
_cell_length_c                   13.801(7)
_cell_angle_alpha                85.22(3)
_cell_angle_beta                 79.67(3)
_cell_angle_gamma                66.51(3)
_cell_volume                     1033.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    303
_cell_measurement_theta_max      25.088
_cell_measurement_theta_min      2.776
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.7500.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.8553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             585.6554
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12128
_diffrn_reflns_theta_full        25.1218
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.76
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.9726
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2359
_reflns_number_total             3590
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.8407
_refine_diff_density_min         -1.5501
_refine_diff_density_rms         0.4184
_refine_ls_d_res_high            0.8371
_refine_ls_d_res_low             7.3691
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.0860
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+3.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1221
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C8(H8), C7(H7), C10(H10), C3(H3)
2.c X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N3(H3a,H3b)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cu1 Cu 0.35931(9) 0.16708(8) 0.49684(5) 0.0300(2) Uani 1.000000 .
Cu2 Cu 0.56877(9) 0.10990(8) 0.65405(5) 0.0290(2) Uani 1.000000 .
O1 O 0.3190(5) 0.1656(4) 0.6394(3) 0.0287(10) Uani 1.000000 .
O2 O 0.3736(5) 0.1809(5) 0.3533(3) 0.0354(11) Uani 1.000000 .
O3 O 0.8124(5) 0.0392(4) 0.6866(3) 0.0339(11) Uani 1.000000 .
O4 O 0.6104(5) 0.0747(4) 0.5147(3) 0.0268(10) Uani 1.000000 .
N1 N 0.1054(6) 0.2712(5) 0.4938(3) 0.0282(12) Uani 1.000000 .
O5 O 0.5238(6) 0.3593(5) 0.6343(4) 0.0540(15) Uani 1.000000 .
O7 O 0.3627(7) 0.4181(5) 0.5168(4) 0.0605(16) Uani 1.000000 .
N4 N 0.4997(7) 0.1345(5) 0.7947(4) 0.0301(13) Uani 1.000000 .
N2 N 0.0709(7) 0.2992(6) 0.3985(4) 0.0357(13) Uani 1.000000 .
H2 H -0.0362(7) 0.3443(6) 0.3847(4) 0.0429(16) Uiso 1.000000 R
N6 N 0.9576(7) -0.0066(6) 0.8181(4) 0.0452(16) Uani 1.000000 .
H6a H 1.0615(7) -0.0401(6) 0.7813(4) 0.0542(19) Uiso 1.000000 R
H6b H 0.9506(7) -0.0039(6) 0.8809(4) 0.0542(19) Uiso 1.000000 R
N8 N 0.6494(8) 0.1409(7) 1.0820(4) 0.0470(16) Uani 1.000000 .
N3 N 0.2006(7) 0.2711(6) 0.2346(4) 0.0390(14) Uani 1.000000 .
H3a H 0.2933(7) 0.2382(6) 0.1893(4) 0.0468(17) Uiso 1.000000 R
H3b H 0.0953(7) 0.3180(6) 0.2188(4) 0.0468(17) Uiso 1.000000 R
N5 N 0.6492(7) 0.0897(6) 0.8402(4) 0.0379(14) Uani 1.000000 .
H5 H 0.6419(7) 0.0923(6) 0.9030(4) 0.0455(17) Uiso 1.000000 R
O6 O 0.2736(7) 0.5472(6) 0.6485(4) 0.0701(17) Uani 1.000000 .
N7 N 0.3872(8) 0.4418(6) 0.5995(5) 0.0468(16) Uani 1.000000 .
C11 C 0.2198(9) 0.2498(7) 0.3277(5) 0.0330(16) Uani 1.000000 .
C8 C 0.3405(8) 0.1872(7) 0.8451(5) 0.0339(16) Uani 1.000000 .
H8 H 0.3306(8) 0.1904(7) 0.9132(5) 0.0407(19) Uiso 1.000000 R
O10 O 0.5103(8) 0.1484(6) 1.0532(4) 0.0651(16) Uani 1.000000 .
C9 C 0.8095(8) 0.0407(6) 0.7784(5) 0.0316(15) Uani 1.000000 .
C5 C 0.1695(7) 0.2357(6) 0.7025(4) 0.0245(14) Uani 1.000000 .
C4 C 0.0015(7) 0.3039(6) 0.6697(4) 0.0266(14) Uani 1.000000 .
C7 C 0.0156(8) 0.3090(7) 0.8687(5) 0.0365(17) Uani 1.000000 .
H7 H 0.0215(8) 0.3109(7) 0.9352(5) 0.044(2) Uiso 1.000000 R
O8 O 0.6429(7) 0.1892(7) 1.1604(4) 0.078(2) Uani 1.000000 .
C10 C -0.0241(8) 0.3181(6) 0.5670(4) 0.0299(15) Uani 1.000000 .
H10 H -0.1412(8) 0.3639(6) 0.5533(4) 0.0358(18) Uiso 1.000000 R
C2 C -0.1511(8) 0.3726(7) 0.8379(5) 0.0370(17) Uani 1.000000 .
C6 C 0.1753(8) 0.2419(6) 0.8033(4) 0.0271(14) Uani 1.000000 .
O9 O 0.7965(7) 0.0808(8) 1.0293(4) 0.090(2) Uani 1.000000 .
C3 C -0.1538(8) 0.3706(7) 0.7391(5) 0.0332(16) Uani 1.000000 .
H3 H -0.2640(8) 0.4156(7) 0.7168(5) 0.0399(19) Uiso 1.000000 R
O1W O 0.1392(9) 0.6202(9) 0.8487(5) 0.092(2) Uani 1.000000 .
H1Wa H 0.184(13) 0.679(9) 0.859(8) 0.138(3) Uiso 1.000000 G
H1Wb H 0.215(11) 0.566(10) 0.803(6) 0.138(3) Uiso 1.000000 G
C1 C -0.3227(9) 0.4431(8) 0.9100(5) 0.056(2) Uani 1.000000 .
H1a H -0.2935(11) 0.467(5) 0.9689(15) 0.084(3) Uiso 1.000000 GR
H1b H -0.400(3) 0.529(3) 0.8808(14) 0.084(3) Uiso 1.000000 GR
H1c H -0.383(3) 0.378(2) 0.926(3) 0.084(3) Uiso 1.000000 GR
C12 C 0.7440(10) 0.1144(9) 0.4476(7) 0.071(3) Uani 1.000000 .
H12a H 0.711(4) 0.132(6) 0.3829(11) 0.106(4) Uiso 1.000000 GR
H12b H 0.748(6) 0.200(4) 0.471(2) 0.106(4) Uiso 1.000000 GR
H12c H 0.8607(17) 0.037(3) 0.445(3) 0.106(4) Uiso 1.000000 GR


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 Cu2 2.8836(17) . ?
Cu1 O1 1.936(4) . ?
Cu1 O2 1.959(4) . ?
Cu1 O4 2.380(4) 2_656 ?
Cu1 O4 1.942(4) . ?
Cu1 N1 1.926(5) . ?
Cu2 O1 1.936(4) . ?
Cu2 O3 1.954(4) . ?
Cu2 O4 1.930(4) . ?
Cu2 O5 2.405(5) . ?
Cu2 N4 1.931(5) . ?
O1 C5 1.337(6) . ?
O2 C11 1.271(7) . ?
O3 C9 1.264(7) . ?
O4 C12 1.463(8) . ?
N1 N2 1.377(6) . ?
N1 C10 1.291(7) . ?
O5 N7 1.249(6) . ?
O7 N7 1.252(7) . ?
N4 N5 1.371(6) . ?
N4 C8 1.284(7) . ?
N2 H2 0.8600 . ?
N2 C11 1.363(8) . ?
N6 H6a 0.8600 . ?
N6 H6b 0.8600 . ?
N6 C9 1.316(7) . ?
N8 O10 1.244(7) . ?
N8 O8 1.208(7) . ?
N8 O9 1.235(7) . ?
N3 H3a 0.8600 . ?
N3 H3b 0.8600 . ?
N3 C11 1.313(7) . ?
N5 H5 0.8600 . ?
N5 C9 1.359(8) . ?
O6 N7 1.252(7) . ?
C8 H8 0.9300 . ?
C8 C6 1.448(8) . ?
C5 C4 1.409(7) . ?
C5 C6 1.409(8) . ?
C4 C10 1.457(8) . ?
C4 C3 1.406(8) . ?
C7 H7 0.9300 . ?
C7 C2 1.386(8) . ?
C7 C6 1.398(8) . ?
C10 H10 0.9300 . ?
C2 C3 1.370(9) . ?
C2 C1 1.513(8) . ?
C3 H3 0.9300 . ?
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8499 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 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
O1 Cu1 Cu2 41.86(11) . . ?
O2 Cu1 Cu2 143.65(13) . . ?
O2 Cu1 O1 174.11(16) . . ?
O4 Cu1 Cu2 41.72(11) . . ?
O4 Cu1 Cu2 95.17(9) 2_656 . ?
O4 Cu1 O1 82.55(16) . . ?
O4 Cu1 O1 94.26(16) 2_656 . ?
O4 Cu1 O2 103.28(17) . . ?
O4 Cu1 O2 87.43(16) 2_656 . ?
N1 Cu1 Cu2 131.68(14) . . ?
N1 Cu1 O1 91.49(18) . . ?
N1 Cu1 O2 82.63(18) . . ?
N1 Cu1 O4 101.45(18) . 2_656 ?
N1 Cu1 O4 172.97(18) . . ?
O1 Cu2 Cu1 41.87(11) . . ?
O3 Cu2 Cu1 145.07(13) . . ?
O3 Cu2 O1 171.56(18) . . ?
O4 Cu2 Cu1 42.01(11) . . ?
O4 Cu2 O1 82.85(16) . . ?
O4 Cu2 O3 103.31(17) . . ?
O5 Cu2 Cu1 84.76(11) . . ?
O5 Cu2 O1 88.13(17) . . ?
O5 Cu2 O3 96.99(17) . . ?
O5 Cu2 O4 94.86(18) . . ?
N4 Cu2 Cu1 132.05(15) . . ?
N4 Cu2 O1 90.45(18) . . ?
N4 Cu2 O3 82.88(19) . . ?
N4 Cu2 O4 171.6(2) . . ?
N4 Cu2 O5 89.9(2) . . ?
Cu2 O1 Cu1 96.27(17) . . ?
C5 O1 Cu1 129.6(4) . . ?
C5 O1 Cu2 129.0(4) . . ?
C11 O2 Cu1 112.0(4) . . ?
C9 O3 Cu2 111.5(4) . . ?
Cu2 O4 Cu1 96.27(17) . . ?
Cu2 O4 Cu1 105.12(17) . 2_656 ?
C12 O4 Cu1 118.4(4) . . ?
C12 O4 Cu1 115.3(4) . 2_656 ?
C12 O4 Cu2 120.6(4) . . ?
N2 N1 Cu1 111.3(4) . . ?
C10 N1 Cu1 128.3(4) . . ?
C10 N1 N2 120.3(5) . . ?
N7 O5 Cu2 117.2(4) . . ?
N5 N4 Cu2 110.8(4) . . ?
C8 N4 Cu2 128.6(4) . . ?
C8 N4 N5 120.6(5) . . ?
H2 N2 N1 122.6(3) . . ?
C11 N2 N1 114.8(5) . . ?
C11 N2 H2 122.6(3) . . ?
H6b N6 H6a 120.0 . . ?
C9 N6 H6a 120.0 . . ?
C9 N6 H6b 120.0 . . ?
O8 N8 O10 121.3(6) . . ?
O9 N8 O10 118.6(7) . . ?
O9 N8 O8 120.1(7) . . ?
H3b N3 H3a 120.0 . . ?
C11 N3 H3a 120.0 . . ?
C11 N3 H3b 120.0 . . ?
H5 N5 N4 122.6(3) . . ?
C9 N5 N4 114.9(5) . . ?
C9 N5 H5 122.6(4) . . ?
O7 N7 O5 120.2(6) . . ?
O6 N7 O5 119.5(7) . . ?
O6 N7 O7 120.2(6) . . ?
N2 C11 O2 119.3(6) . . ?
N3 C11 O2 121.5(6) . . ?
N3 C11 N2 119.3(6) . . ?
H8 C8 N4 117.7(4) . . ?
C6 C8 N4 124.5(6) . . ?
C6 C8 H8 117.7(3) . . ?
N6 C9 O3 122.5(6) . . ?
N5 C9 O3 119.9(6) . . ?
N5 C9 N6 117.5(6) . . ?
C4 C5 O1 120.7(5) . . ?
C6 C5 O1 121.0(5) . . ?
C6 C5 C4 118.3(5) . . ?
C10 C4 C5 124.8(5) . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 C10 116.2(5) . . ?
C2 C7 H7 118.9(4) . . ?
C6 C7 H7 118.9(4) . . ?
C6 C7 C2 122.3(6) . . ?
C4 C10 N1 124.1(5) . . ?
H10 C10 N1 118.0(3) . . ?
H10 C10 C4 118.0(3) . . ?
C3 C2 C7 117.1(6) . . ?
C1 C2 C7 121.5(6) . . ?
C1 C2 C3 121.4(6) . . ?
C5 C6 C8 123.8(5) . . ?
C7 C6 C8 116.2(6) . . ?
C7 C6 C5 119.9(5) . . ?
C2 C3 C4 123.4(6) . . ?
H3 C3 C4 118.3(4) . . ?
H3 C3 C2 118.3(4) . . ?
H1Wb O1W H1Wa 104.5 . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H12a C12 O4 109.5 . . ?
H12b C12 O4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 O4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Anupama_0m_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2514871'
loop_
_audit_author_name
_audit_author_address
'ANUPAMA MANNA'
;IIT KHARAGPUR
India
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_Anupama_0m_a        
;
PROBLEM: Large Average Ueq of Residue Including       O3W      0.399 Check
RESPONSE: "O3W displays a high Ueq (0.399 \%A^2^) consistent with a disordered/loosely bound solvent water molecule. It was refined using restraints, and the model adequately represents the observed electron density."
;
_vrf_PLAT417_Anupama_0m_a        
;
PROBLEM: Short Inter D-H..H-D       H1WA     ..H8B      .       1.98 Ang.
RESPONSE: "The short H...H contact (H1WA...H8B = 1.98 \%A) arises from close proximity of hydrogen atoms involved in hydrogen bonding/solvent interaction. Geometry restraints were applied where appropriate, and the contact is within acceptable limits for disordered/solvent hydrogen positions. The model has been retained."
;
_vrf_PLAT417_Anupama_0m_a_2      
;
PROBLEM: Short Inter D-H..H-D       H3WA     ..H8       .       2.08 Ang.
RESPONSE: "The observed short H...H separation between H3WA and H8 (2.08 \%A) arises from close hydrogen proximity in the solvent region. The geometry was checked and is chemically reasonable. No improved model was obtained on modifying hydrogen positions; therefore it has been retained."
;
_vrf_PLAT420_Anupama_0m_a        
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check
RESPONSE: "The O1W--H1WA hydrogen lacks an identified acceptor. This water hydrogen is not involved in a strong hydrogen bond based on the electron-density environment, but the position is chemically reasonable and has been retained."
;
_vrf_PLAT420_Anupama_0m_a_2      
;
PROBLEM: D-H Bond Without Acceptor  O2W      --H2WB     .     Please Check
RESPONSE: "The O1W--H1WA hydrogen lacks an identified acceptor. This water hydrogen is not involved in a strong hydrogen bond based on the electron-density environment, but the position is chemically reasonable and has been retained."
;
# Added during the CSD deposition process: Wednesday 10 December 2025 02:11 PM
# end Validation Reply Form

_audit_creation_date             2025-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C22 H32 Cu4 N12 O10, 4(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C22 H38 Cl4 Cu4 N12 O29'
_chemical_formula_weight         1330.60
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.9537(14)
_cell_length_b                   25.080(2)
_cell_length_c                   14.9365(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.783(4)
_cell_angle_gamma                90
_cell_volume                     4624.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    303
_cell_measurement_theta_max      24.966
_cell_measurement_theta_min      2.851
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.9110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2689.2867
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38566
_diffrn_reflns_theta_full        25.0112
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      303.0
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -16
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -8
_reflns_number_gt                6611
_reflns_number_total             8137
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9362
_refine_diff_density_min         -0.8579
_refine_diff_density_rms         0.1031
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             7.4530
_refine_ls_goodness_of_fit_ref   1.1154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.1154
_refine_ls_shift/su_max          0.0901
_refine_ls_shift/su_mean         0.0182
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+9.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1426
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb,O3W,H3Wa,H3Wb)
2.b Rotating group:
 O7(H7a,H7b), O8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 N11(H11), N2(H2), N5(H5), N8(H8), C9(H9a), C19(H19), C8(H8c), C3(H3),
 C20(H20), C18(H18), C7(H7), C14(H14)
2.d X=CH2 refined with riding coordinates:
 N12(H12a,H12b), N6(H6a,H6b), N3(H3a,H3b), N9(H9b,H9c)
2.e Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C12(H12c,H12d,H12e)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cu2 Cu 0.42828(5) 0.49867(2) 0.63083(4) 0.03608(16) Uani 1.000000 .
Cu1 Cu 0.32682(5) 0.39678(2) 0.54422(4) 0.03821(16) Uani 1.000000 .
Cu4 Cu 0.53084(5) 0.40619(2) 0.82324(4) 0.03834(16) Uani 1.000000 .
Cu3 Cu 0.61157(5) 0.41241(2) 0.67566(5) 0.04398(17) Uani 1.000000 .
Cl2 Cl 0.37400(12) 0.69730(5) 0.87112(11) 0.0591(4) Uani 1.000000 .
Cl1 Cl 0.20471(14) 0.43081(8) 0.14013(13) 0.0752(5) Uani 1.000000 .
O10 O 0.4372(3) 0.44279(13) 0.5466(3) 0.0380(8) Uani 1.000000 .
O9 O 0.5784(3) 0.45991(13) 0.7606(2) 0.0391(7) Uani 1.000000 .
O5 O 0.5028(3) 0.44695(13) 0.9211(2) 0.0443(8) Uani 1.000000 .
O2 O 0.5041(3) 0.55936(12) 0.6103(2) 0.0424(8) Uani 1.000000 .
O1 O 0.3322(3) 0.44721(12) 0.6451(3) 0.0426(8) Uani 1.000000 .
O3 O 0.3297(3) 0.33498(12) 0.4646(3) 0.0457(8) Uani 1.000000 .
O6 O 0.6952(3) 0.45555(14) 0.6291(3) 0.0509(9) Uani 1.000000 .
O4 O 0.5328(3) 0.36276(12) 0.7163(3) 0.0474(8) Uani 1.000000 .
N1 N 0.3946(3) 0.54997(14) 0.7077(3) 0.0394(9) Uani 1.000000 .
N10 N 0.4464(3) 0.35252(15) 0.8475(3) 0.0383(8) Uani 1.000000 .
O7 O 0.1787(3) 0.43627(16) 0.4005(3) 0.0655(10) Uani 1.000000 .
H7a H 0.1192(4) 0.4238(18) 0.394(3) 0.0983(16) Uiso 1.000000 GR
H7b H 0.181(3) 0.4262(19) 0.3472(5) 0.0983(16) Uiso 1.000000 GR
N4 N 0.2342(3) 0.35116(15) 0.5737(3) 0.0408(9) Uani 1.000000 .
N11 N 0.4107(3) 0.37123(16) 0.9140(3) 0.0434(9) Uani 1.000000 .
H11 H 0.3700(3) 0.35267(16) 0.9311(3) 0.0521(11) Uiso 1.000000 R
N7 N 0.6486(3) 0.35618(16) 0.6097(3) 0.0468(10) Uani 1.000000 .
O8 O 0.6918(3) 0.36610(19) 0.9346(3) 0.0740(12) Uani 1.000000 .
H8a H 0.708(3) 0.375(2) 0.9950(4) 0.1110(18) Uiso 1.000000 GR
H8b H 0.7429(9) 0.3788(19) 0.925(3) 0.1110(18) Uiso 1.000000 GR
N2 N 0.4451(4) 0.59756(15) 0.7125(3) 0.0501(11) Uani 1.000000 .
H2 H 0.4419(4) 0.62403(15) 0.7476(3) 0.0601(13) Uiso 1.000000 R
O17 O 0.3041(4) 0.73233(19) 0.7947(4) 0.0828(13) Uani 1.000000 .
N5 N 0.2170(3) 0.30348(15) 0.5225(3) 0.0468(10) Uani 1.000000 .
H5 H 0.1758(3) 0.27897(15) 0.5261(3) 0.0562(12) Uiso 1.000000 R
O16 O 0.4241(4) 0.72452(19) 0.9663(3) 0.0858(15) Uani 1.000000 .
N12 N 0.4166(4) 0.44025(18) 1.0169(3) 0.0539(11) Uani 1.000000 .
H12a H 0.4384(4) 0.47149(18) 1.0418(3) 0.0646(13) Uiso 1.000000 R
H12b H 0.3769(4) 0.42184(18) 1.0354(3) 0.0646(13) Uiso 1.000000 R
N6 N 0.2561(4) 0.25308(17) 0.4158(4) 0.0599(12) Uani 1.000000 .
H6a H 0.2890(4) 0.24829(17) 0.3800(4) 0.0718(15) Uiso 1.000000 R
H6b H 0.2145(4) 0.22861(17) 0.4186(4) 0.0718(15) Uiso 1.000000 R
N8 N 0.7109(4) 0.37529(17) 0.5674(4) 0.0546(11) Uani 1.000000 .
H8 H 0.7330(4) 0.35562(17) 0.5336(4) 0.0655(14) Uiso 1.000000 R
C5 C 0.2686(4) 0.45169(18) 0.6897(3) 0.0375(10) Uani 1.000000 .
N3 N 0.5450(4) 0.64572(16) 0.6556(4) 0.0602(13) Uani 1.000000 .
H3a H 0.5784(4) 0.64865(16) 0.6198(4) 0.0723(15) Uiso 1.000000 R
H3b H 0.5409(4) 0.67263(16) 0.6893(4) 0.0723(15) Uiso 1.000000 R
C11 C 0.2695(4) 0.29786(18) 0.4662(4) 0.0420(11) Uani 1.000000 .
C9 C 0.1882(4) 0.36003(19) 0.6297(4) 0.0434(11) Uani 1.000000 .
H9a H 0.1456(4) 0.33315(19) 0.6356(4) 0.0520(13) Uiso 1.000000 R
C17 C 0.4667(4) 0.28120(18) 0.7477(4) 0.0402(10) Uani 1.000000 .
C16 C 0.5217(4) 0.30976(18) 0.7049(4) 0.0403(10) Uani 1.000000 .
C19 C 0.4272(4) 0.30450(18) 0.8150(4) 0.0404(10) Uani 1.000000 .
H19 H 0.3860(4) 0.28314(18) 0.8349(4) 0.0485(12) Uiso 1.000000 R
C21 C 0.4443(4) 0.42042(19) 0.9496(4) 0.0412(11) Uani 1.000000 .
O15 O 0.4569(4) 0.6781(2) 0.8491(4) 0.0906(16) Uani 1.000000 .
C6 C 0.1990(4) 0.40945(19) 0.6840(4) 0.0410(11) Uani 1.000000 .
C4 C 0.2703(4) 0.49803(18) 0.7433(4) 0.0396(10) Uani 1.000000 .
C10 C 0.5004(4) 0.60022(18) 0.6587(4) 0.0437(11) Uani 1.000000 .
O11 O 0.2980(5) 0.4495(3) 0.1362(5) 0.111(2) Uani 1.000000 .
C8 C 0.3341(4) 0.54495(19) 0.7513(4) 0.0426(11) Uani 1.000000 .
H8c H 0.3313(4) 0.57326(19) 0.7902(4) 0.0511(13) Uiso 1.000000 R
C3 C 0.2037(4) 0.5009(2) 0.7897(4) 0.0492(12) Uani 1.000000 .
H3 H 0.2055(4) 0.5317(2) 0.8251(4) 0.0591(15) Uiso 1.000000 R
O18 O 0.3146(5) 0.6523(2) 0.8781(4) 0.0996(17) Uani 1.000000 .
C20 C 0.6241(4) 0.3065(2) 0.6030(4) 0.0498(12) Uani 1.000000 .
H20 H 0.6480(4) 0.2846(2) 0.5672(4) 0.0597(15) Uiso 1.000000 R
N9 N 0.7961(4) 0.4501(2) 0.5492(4) 0.0730(15) Uani 1.000000 .
H9b H 0.8104(4) 0.4837(2) 0.5570(4) 0.0875(18) Uiso 1.000000 R
H9c H 0.8223(4) 0.4306(2) 0.5184(4) 0.0875(18) Uiso 1.000000 R
O12 O 0.2315(5) 0.4160(3) 0.2398(4) 0.132(3) Uani 1.000000 .
C15 C 0.5620(4) 0.28235(19) 0.6472(4) 0.0461(11) Uani 1.000000 .
C18 C 0.4474(4) 0.22697(19) 0.7277(4) 0.0452(11) Uani 1.000000 .
H18 H 0.4087(4) 0.20858(19) 0.7545(4) 0.0542(13) Uiso 1.000000 R
C22 C 0.7344(4) 0.4286(2) 0.5843(4) 0.0496(12) Uani 1.000000 .
C13 C 0.4844(4) 0.19942(19) 0.6688(4) 0.0493(12) Uani 1.000000 .
C2 C 0.1355(5) 0.4603(2) 0.7853(4) 0.0563(14) Uani 1.000000 .
O1W O 0.8196(5) 0.4127(3) 0.8649(7) 0.127(2) Uani 1.000000 .
H1Wa H 0.852(9) 0.428(5) 0.922(5) 0.190(4) Uiso 1.000000 G
H1Wb H 0.861(7) 0.389(4) 0.861(10) 0.190(4) Uiso 1.000000 G
C7 C 0.1347(4) 0.4152(2) 0.7336(4) 0.0504(13) Uani 1.000000 .
H7 H 0.0899(4) 0.3871(2) 0.7309(4) 0.0605(15) Uiso 1.000000 R
C14 C 0.5419(4) 0.2273(2) 0.6303(4) 0.0508(12) Uani 1.000000 .
H14 H 0.5683(4) 0.2092(2) 0.5920(4) 0.0609(15) Uiso 1.000000 R
C1 C 0.0609(6) 0.4660(3) 0.8336(6) 0.084(2) Uani 1.000000 .
H1a H 0.086(3) 0.4944(15) 0.882(3) 0.126(3) Uiso 1.000000 GR
H1b H -0.0112(11) 0.474(2) 0.7821(8) 0.126(3) Uiso 1.000000 GR
H1c H 0.061(4) 0.4333(8) 0.867(4) 0.126(3) Uiso 1.000000 GR
O13 O 0.1578(6) 0.3897(3) 0.0727(6) 0.140(3) Uani 1.000000 .
C12 C 0.4606(5) 0.1403(2) 0.6470(5) 0.0706(18) Uani 1.000000 .
H12c H 0.5238(13) 0.1200(2) 0.690(3) 0.106(3) Uiso 1.000000 GR
H12d H 0.402(3) 0.1303(5) 0.660(4) 0.106(3) Uiso 1.000000 GR
H12e H 0.441(4) 0.1334(4) 0.5774(10) 0.106(3) Uiso 1.000000 GR
O14 O 0.1240(7) 0.4707(3) 0.1079(7) 0.156(3) Uani 1.000000 .
O2W O 0.2780(10) 0.3222(3) 0.9740(12) 0.213(5) Uani 1.000000 .
H2Wa H 0.210(2) 0.3194(7) 0.938(11) 0.319(7) Uiso 1.000000 G
H2Wb H 0.294(14) 0.3210(6) 1.036(3) 0.319(7) Uiso 1.000000 G
O3W O 0.2941(15) 0.2111(3) 1.0028(16) 0.397(12) Uani 1.000000 G
H3Wa H 0.286(13) 0.1924(5) 0.952(3) 0.596(19) Uiso 1.000000 G
H3Wb H 0.337(3) 0.2357(7) 1.006(9) 0.596(19) Uiso 1.000000 G
Cl4 Cl 0.44974(18) 0.20731(8) 1.3035(2) 0.0933(6) Uani 1.000000 .
O24 O 0.3680(8) 0.2422(4) 1.2655(9) 0.213(5) Uani 1.000000 .
O26 O 0.5389(9) 0.2334(5) 1.3482(14) 0.288(8) Uani 1.000000 .
O25 O 0.4457(10) 0.1723(5) 1.2384(10) 0.253(7) Uani 1.000000 .
O23 O 0.433(2) 0.1802(8) 1.3667(18) 0.401(13) Uani 1.000000 .
Cl3 Cl 0.57161(15) 0.87821(9) 1.08266(14) 0.0855(6) Uani 1.000000 .
O19 O 0.5318(8) 0.8244(4) 1.0572(7) 0.199(5) Uani 1.000000 .
O22 O 0.5404(7) 0.9025(6) 0.9980(7) 0.280(9) Uani 1.000000 .
O20 O 0.6806(6) 0.8742(3) 1.1365(7) 0.186(4) Uani 1.000000 .
O21 O 0.5272(12) 0.8913(6) 1.1430(10) 0.262(7) Uani 1.000000 .
H10 H 0.452(5) 0.444(3) 0.512(5) 0.06(2) Uiso 1.000000 .
H9 H 0.620(5) 0.483(3) 0.800(5) 0.065(19) Uiso 1.000000 .


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
Cu2 Cu1 2.9157(8) . ?
Cu2 O10 1.925(3) . ?
Cu2 O9 2.303(3) . ?
Cu2 O2 1.958(3) . ?
Cu2 O1 1.943(3) . ?
Cu2 N1 1.923(4) . ?
Cu1 O10 1.911(3) . ?
Cu1 O1 1.941(3) . ?
Cu1 O3 1.965(3) . ?
Cu1 O7 2.392(4) . ?
Cu1 N4 1.925(4) . ?
Cu4 Cu3 2.9099(8) . ?
Cu4 O9 1.927(3) . ?
Cu4 O5 1.967(3) . ?
Cu4 O4 1.945(3) . ?
Cu4 N10 1.931(4) . ?
Cu4 O8 2.311(4) . ?
Cu3 O10 2.418(4) . ?
Cu3 O9 1.946(3) . ?
Cu3 O6 1.943(3) . ?
Cu3 O4 1.936(3) . ?
Cu3 N7 1.924(4) . ?
Cl2 O17 1.410(4) . ?
Cl2 O16 1.432(4) . ?
Cl2 O15 1.425(5) . ?
Cl2 O18 1.432(5) . ?
Cl1 O11 1.411(5) . ?
Cl1 O12 1.405(6) . ?
Cl1 O13 1.376(6) . ?
Cl1 O14 1.412(7) . ?
O10 H10 0.64(6) . ?
O9 H9 0.84(6) . ?
O5 C21 1.271(6) . ?
O2 C10 1.269(5) . ?
O1 C5 1.340(5) . ?
O3 C11 1.261(5) . ?
O6 C22 1.242(6) . ?
O4 C16 1.340(5) . ?
N1 N2 1.371(5) . ?
N1 C8 1.291(6) . ?
N10 N11 1.383(5) . ?
N10 C19 1.279(6) . ?
O7 H7a 0.8505 . ?
O7 H7b 0.8504 . ?
N4 N5 1.379(5) . ?
N4 C9 1.288(6) . ?
N11 H11 0.8600 . ?
N11 C21 1.339(6) . ?
N7 N8 1.376(6) . ?
N7 C20 1.283(6) . ?
O8 H8a 0.8502 . ?
O8 H8b 0.8504 . ?
N2 H2 0.8600 . ?
N2 C10 1.351(6) . ?
N5 H5 0.8600 . ?
N5 C11 1.356(6) . ?
N12 H12a 0.8600 . ?
N12 H12b 0.8600 . ?
N12 C21 1.330(6) . ?
N6 H6a 0.8600 . ?
N6 H6b 0.8600 . ?
N6 C11 1.316(6) . ?
N8 H8 0.8600 . ?
N8 C22 1.372(7) . ?
C5 C6 1.413(6) . ?
C5 C4 1.405(6) . ?
N3 H3a 0.8600 . ?
N3 H3b 0.8600 . ?
N3 C10 1.311(6) . ?
C9 H9a 0.9300 . ?
C9 C6 1.450(7) . ?
C17 C16 1.404(7) . ?
C17 C19 1.473(7) . ?
C17 C18 1.391(7) . ?
C16 C15 1.408(6) . ?
C19 H19 0.9300 . ?
C6 C7 1.412(7) . ?
C4 C8 1.446(7) . ?
C4 C3 1.396(6) . ?
C8 H8c 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C15 1.445(7) . ?
N9 H9b 0.8600 . ?
N9 H9c 0.8600 . ?
N9 C22 1.315(7) . ?
C15 C14 1.408(7) . ?
C18 H18 0.9300 . ?
C18 C13 1.393(7) . ?
C13 C14 1.376(8) . ?
C13 C12 1.520(7) . ?
C2 C7 1.369(8) . ?
C2 C1 1.524(7) . ?
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8499 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C12 H12c 0.9600 . ?
C12 H12d 0.9600 . ?
C12 H12e 0.9600 . ?
O2W H2Wa 0.8500 . ?
O2W H2Wb 0.8501 . ?
O3W H3Wa 0.8499 . ?
O3W H3Wb 0.8502 . ?
Cl4 O24 1.337(9) . ?
Cl4 O26 1.284(10) . ?
Cl4 O25 1.292(9) . ?
Cl4 O23 1.271(15) . ?
Cl3 O19 1.441(9) . ?
Cl3 O22 1.282(7) . ?
Cl3 O20 1.353(7) . ?
Cl3 O21 1.351(9) . ?

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
O10 Cu2 Cu1 40.35(10) . . ?
O9 Cu2 Cu1 93.82(9) . . ?
O9 Cu2 O10 86.11(14) . . ?
O2 Cu2 Cu1 142.94(9) . . ?
O2 Cu2 O10 105.04(13) . . ?
O2 Cu2 O9 96.53(13) . . ?
O1 Cu2 Cu1 41.34(9) . . ?
O1 Cu2 O10 81.13(13) . . ?
O1 Cu2 O9 91.79(13) . . ?
O1 Cu2 O2 169.92(14) . . ?
N1 Cu2 Cu1 130.40(11) . . ?
N1 Cu2 O10 170.13(16) . . ?
N1 Cu2 O9 99.18(14) . . ?
N1 Cu2 O2 82.75(14) . . ?
N1 Cu2 O1 90.34(14) . . ?
O10 Cu1 Cu2 40.72(10) . . ?
O1 Cu1 Cu2 41.37(9) . . ?
O1 Cu1 O10 81.53(13) . . ?
O3 Cu1 Cu2 144.80(9) . . ?
O3 Cu1 O10 104.14(14) . . ?
O3 Cu1 O1 168.23(14) . . ?
O7 Cu1 Cu2 94.18(10) . . ?
O7 Cu1 O10 96.79(15) . . ?
O7 Cu1 O1 97.54(14) . . ?
O7 Cu1 O3 92.07(15) . . ?
N4 Cu1 Cu2 131.19(12) . . ?
N4 Cu1 O10 167.37(16) . . ?
N4 Cu1 O1 89.83(14) . . ?
N4 Cu1 O3 82.80(14) . . ?
N4 Cu1 O7 93.45(16) . . ?
O9 Cu4 Cu3 41.55(10) . . ?
O5 Cu4 Cu3 144.74(10) . . ?
O5 Cu4 O9 103.34(14) . . ?
O4 Cu4 Cu3 41.30(9) . . ?
O4 Cu4 O9 81.50(13) . . ?
O4 Cu4 O5 170.34(15) . . ?
N10 Cu4 Cu3 131.69(11) . . ?
N10 Cu4 O9 163.19(16) . . ?
N10 Cu4 O5 82.68(14) . . ?
N10 Cu4 O4 90.44(14) . . ?
O8 Cu4 Cu3 88.78(11) . . ?
O8 Cu4 O9 102.37(15) . . ?
O8 Cu4 O5 98.90(15) . . ?
O8 Cu4 O4 88.05(16) . . ?
O8 Cu4 N10 92.00(16) . . ?
O10 Cu3 Cu4 91.12(9) . . ?
O9 Cu3 Cu4 41.05(9) . . ?
O9 Cu3 O10 82.53(13) . . ?
O6 Cu3 Cu4 144.15(11) . . ?
O6 Cu3 O10 95.09(14) . . ?
O6 Cu3 O9 104.91(14) . . ?
O4 Cu3 Cu4 41.53(9) . . ?
O4 Cu3 O10 86.86(14) . . ?
O4 Cu3 O9 81.24(13) . . ?
O4 Cu3 O6 173.73(14) . . ?
N7 Cu3 Cu4 129.78(12) . . ?
N7 Cu3 O10 103.50(15) . . ?
N7 Cu3 O9 169.91(15) . . ?
N7 Cu3 O6 82.83(16) . . ?
N7 Cu3 O4 90.92(15) . . ?
O16 Cl2 O17 109.9(3) . . ?
O15 Cl2 O17 110.7(3) . . ?
O15 Cl2 O16 108.5(3) . . ?
O18 Cl2 O17 110.1(3) . . ?
O18 Cl2 O16 109.5(3) . . ?
O18 Cl2 O15 108.1(3) . . ?
O12 Cl1 O11 109.7(4) . . ?
O13 Cl1 O11 110.6(4) . . ?
O13 Cl1 O12 112.2(5) . . ?
O14 Cl1 O11 110.9(5) . . ?
O14 Cl1 O12 108.9(5) . . ?
O14 Cl1 O13 104.4(6) . . ?
Cu1 O10 Cu2 98.93(16) . . ?
Cu3 O10 Cu2 93.21(14) . . ?
Cu3 O10 Cu1 109.11(15) . . ?
H10 O10 Cu2 129(6) . . ?
H10 O10 Cu1 126(6) . . ?
H10 O10 Cu3 95(6) . . ?
Cu4 O9 Cu2 108.63(15) . . ?
Cu3 O9 Cu2 96.28(14) . . ?
Cu3 O9 Cu4 97.41(15) . . ?
H9 O9 Cu2 111(4) . . ?
H9 O9 Cu4 115(4) . . ?
H9 O9 Cu3 126(4) . . ?
C21 O5 Cu4 111.0(3) . . ?
C10 O2 Cu2 111.7(3) . . ?
Cu1 O1 Cu2 97.29(13) . . ?
C5 O1 Cu2 130.5(3) . . ?
C5 O1 Cu1 130.2(3) . . ?
C11 O3 Cu1 111.7(3) . . ?
C22 O6 Cu3 112.3(3) . . ?
Cu3 O4 Cu4 97.17(15) . . ?
C16 O4 Cu4 127.9(3) . . ?
C16 O4 Cu3 130.4(3) . . ?
N2 N1 Cu2 110.6(3) . . ?
C8 N1 Cu2 129.5(3) . . ?
C8 N1 N2 120.0(4) . . ?
N11 N10 Cu4 110.7(3) . . ?
C19 N10 Cu4 128.5(3) . . ?
C19 N10 N11 120.6(4) . . ?
H7a O7 Cu1 109.7 . . ?
H7b O7 Cu1 108.8 . . ?
H7b O7 H7a 104.4 . . ?
N5 N4 Cu1 110.5(3) . . ?
C9 N4 Cu1 129.5(3) . . ?
C9 N4 N5 120.0(4) . . ?
H11 N11 N10 122.5(2) . . ?
C21 N11 N10 114.9(4) . . ?
C21 N11 H11 122.5(3) . . ?
N8 N7 Cu3 110.9(3) . . ?
C20 N7 Cu3 128.8(3) . . ?
C20 N7 N8 120.3(4) . . ?
H8a O8 Cu4 109.9 . . ?
H8b O8 Cu4 109.0 . . ?
H8b O8 H8a 104.5 . . ?
H2 N2 N1 122.1(2) . . ?
C10 N2 N1 115.7(4) . . ?
C10 N2 H2 122.1(2) . . ?
H5 N5 N4 122.3(2) . . ?
C11 N5 N4 115.4(4) . . ?
C11 N5 H5 122.3(3) . . ?
H12b N12 H12a 120.0 . . ?
C21 N12 H12a 120.0 . . ?
C21 N12 H12b 120.0 . . ?
H6b N6 H6a 120.0 . . ?
C11 N6 H6a 120.0 . . ?
C11 N6 H6b 120.0 . . ?
H8 N8 N7 123.1(2) . . ?
C22 N8 N7 113.8(4) . . ?
C22 N8 H8 123.1(3) . . ?
C6 C5 O1 120.2(4) . . ?
C4 C5 O1 120.9(4) . . ?
C4 C5 C6 118.9(4) . . ?
H3b N3 H3a 120.0 . . ?
C10 N3 H3a 120.0 . . ?
C10 N3 H3b 120.0 . . ?
N5 C11 O3 119.5(4) . . ?
N6 C11 O3 122.5(5) . . ?
N6 C11 N5 118.0(4) . . ?
H9a C9 N4 118.1(3) . . ?
C6 C9 N4 123.9(4) . . ?
C6 C9 H9a 118.1(3) . . ?
C19 C17 C16 124.5(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 C19 116.0(4) . . ?
C17 C16 O4 120.3(4) . . ?
C15 C16 O4 120.4(4) . . ?
C15 C16 C17 119.3(4) . . ?
C17 C19 N10 123.6(4) . . ?
H19 C19 N10 118.2(3) . . ?
H19 C19 C17 118.2(3) . . ?
N11 C21 O5 120.7(4) . . ?
N12 C21 O5 121.0(4) . . ?
N12 C21 N11 118.3(4) . . ?
C9 C6 C5 124.3(4) . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 C9 117.1(4) . . ?
C8 C4 C5 124.5(4) . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 C8 116.3(4) . . ?
N2 C10 O2 119.1(4) . . ?
N3 C10 O2 122.4(4) . . ?
N3 C10 N2 118.5(4) . . ?
C4 C8 N1 124.1(4) . . ?
H8c C8 N1 118.0(3) . . ?
H8c C8 C4 118.0(2) . . ?
H3 C3 C4 118.5(3) . . ?
C2 C3 C4 123.1(5) . . ?
C2 C3 H3 118.5(3) . . ?
H20 C20 N7 117.8(3) . . ?
C15 C20 N7 124.5(4) . . ?
C15 C20 H20 117.8(3) . . ?
H9c N9 H9b 120.0 . . ?
C22 N9 H9b 120.0 . . ?
C22 N9 H9c 120.0 . . ?
C20 C15 C16 124.8(4) . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 C20 116.2(4) . . ?
H18 C18 C17 119.0(3) . . ?
C13 C18 C17 121.9(5) . . ?
C13 C18 H18 119.0(3) . . ?
N8 C22 O6 120.0(4) . . ?
N9 C22 O6 121.8(5) . . ?
N9 C22 N8 118.2(5) . . ?
C14 C13 C18 118.1(5) . . ?
C12 C13 C18 120.7(5) . . ?
C12 C13 C14 121.1(5) . . ?
C7 C2 C3 117.6(4) . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 C7 121.1(5) . . ?
H1Wb O1W H1Wa 109.5 . . ?
C2 C7 C6 122.7(5) . . ?
H7 C7 C6 118.6(3) . . ?
H7 C7 C2 118.6(3) . . ?
C13 C14 C15 122.0(5) . . ?
H14 C14 C15 119.0(3) . . ?
H14 C14 C13 119.0(3) . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H12c C12 C13 109.5 . . ?
H12d C12 C13 109.5 . . ?
H12d C12 H12c 109.5 . . ?
H12e C12 C13 109.5 . . ?
H12e C12 H12c 109.5 . . ?
H12e C12 H12d 109.5 . . ?
H2Wb O2W H2Wa 109.4 . . ?
H3Wb O3W H3Wa 104.5 . . ?
O26 Cl4 O24 108.4(8) . . ?
O25 Cl4 O24 113.4(7) . . ?
O25 Cl4 O26 115.5(9) . . ?
O23 Cl4 O24 104.5(12) . . ?
O23 Cl4 O26 110.8(14) . . ?
O23 Cl4 O25 103.7(11) . . ?
O22 Cl3 O19 105.8(7) . . ?
O20 Cl3 O19 106.0(6) . . ?
O20 Cl3 O22 113.1(6) . . ?
O21 Cl3 O19 99.4(8) . . ?
O21 Cl3 O22 119.5(9) . . ?
O21 Cl3 O20 111.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
