# Supplementary Information (SI) for Materials Advances.
# 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_ABN-12_ABN-12
_database_code_depnum_ccdc_archive 'CCDC 2314704'
loop_
_audit_author_name
_audit_author_address
'Dr. Musheer Ahmad'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H32 Cu N4 O2, C13 H14 N2, 2(N O3)'
_chemical_formula_sum            'C39 H46 Cu N8 O8'
_chemical_formula_weight         818.39
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                   10.03413(11)
_cell_length_b                   10.81849(13)
_cell_length_c                   21.7385(2)
_cell_angle_alpha                76.2238(10)
_cell_angle_beta                 85.3859(9)
_cell_angle_gamma                63.0175(12)
_cell_volume                     2041.39(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7130
_cell_measurement_theta_min      2.3210
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3313
_exptl_crystal_description       block
_exptl_crystal_F_000             859.0565
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61154
_diffrn_reflns_theta_full        27.4138
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9560
_diffrn_measured_fraction_theta_max 0.9560
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6516
_reflns_number_total             8857
_reflns_threshold_expression     I>=2u(I)
_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         0.6607
_refine_diff_density_min         -0.5173
_refine_diff_density_rms         0.0760
_refine_ls_d_res_high            0.7718
_refine_ls_d_res_low             10.5512
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_hydrogen_treatment    Mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    81
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.0002
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²+1.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1730
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3.a Rotating group:
 O1(H1a,H1b), O2(H2a,H2b)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C20(H20a,H20b), C19(H19a,H19b), C8(H8a,H8b), C33(H33a,H33b),
 C7(H7a,H7b), C34(H34a,H34b), C32(H32a,H32b), C6(H6a,H6b)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C4(H4), C24(H24), C25(H25), C26(H26), C23(H23),
 C12(H12), C11(H11), C10(H10), C13(H13), C14(H14), C18(H18), C17(H17), C15(H15),
  C38(H38), C37(H37), C36(H36), C39(H39), C27(H27), C31(H31), C30(H30), C28(H28)
;
_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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.0 0.03419(14) Uani 1.000000 2 S T P
Cu2 Cu 0.0 0.5 0.5 0.03521(15) Uani 1.000000 2 S T P
O1 O 0.1259(2) 0.6071(2) 0.50537(9) 0.0404(4) Uani 1.000000 1 . . .
O2 O 0.6353(2) 0.5893(2) 0.01746(9) 0.0404(4) Uani 1.000000 1 . . .
N1 N 0.5087(2) 0.3953(2) 0.09772(9) 0.0347(5) Uani 1.000000 1 . . .
N2 N 0.2053(2) 0.3203(2) 0.48200(9) 0.0346(5) Uani 1.000000 1 . . .
N4 N 0.2999(2) 0.6865(2) 0.01646(9) 0.0330(4) Uani 1.000000 1 . . .
N3 N -0.0203(2) 0.5845(2) 0.39987(9) 0.0349(5) Uani 1.000000 1 . . .
C22 C 0.0482(3) 0.8710(3) 0.07181(11) 0.0368(6) Uani 1.000000 1 . . .
C9 C 0.4510(3) 0.1233(3) 0.42883(11) 0.0385(6) Uani 1.000000 1 . . .
N6 N 0.1866(3) 1.3325(3) 0.07137(13) 0.0622(7) Uani 1.000000 1 . . .
C12 C 0.1926(3) 0.2287(3) 0.45383(12) 0.0390(6) Uani 1.000000 1 . . .
C5 C 0.5363(3) 0.2580(3) 0.11169(12) 0.0409(6) Uani 1.000000 1 . . .
C13 C 0.3103(3) 0.1303(3) 0.42807(13) 0.0430(6) Uani 1.000000 1 . . .
C23 C 0.0375(3) 0.7891(3) 0.03441(13) 0.0417(6) Uani 1.000000 1 . . .
N8 N 0.4474(3) 0.4801(4) 0.61773(16) 0.0656(8) Uani 1.000000 1 . . .
C4 C 0.5257(3) 0.1848(3) 0.17136(13) 0.0452(6) Uani 1.000000 1 . . .
O5 O 0.6141(4) 0.6919(3) 0.12821(16) 0.0965(10) Uani 1.000000 1 . . .
N5 N 0.0745(4) 0.8596(3) 0.42196(13) 0.0626(7) Uani 1.000000 1 . . .
C24 C 0.1641(3) 0.6996(3) 0.00816(12) 0.0382(6) Uani 1.000000 1 . . .
C35 C -0.0092(3) 1.2771(3) 0.16069(13) 0.0417(6) Uani 1.000000 1 . . .
C11 C 0.3435(3) 0.3086(3) 0.48532(13) 0.0410(6) Uani 1.000000 1 . . .
C18 C 0.0993(3) 0.5801(3) 0.36610(12) 0.0427(6) Uani 1.000000 1 . . .
C15 C -0.1643(3) 0.6912(3) 0.30263(12) 0.0461(7) Uani 1.000000 1 . . .
C10 C 0.4653(3) 0.2148(3) 0.45947(13) 0.0434(6) Uani 1.000000 1 . . .
C21 C -0.0825(3) 0.9569(3) 0.10786(12) 0.0465(7) Uani 1.000000 1 . . .
C16 C -0.0410(3) 0.6853(3) 0.26765(12) 0.0421(6) Uani 1.000000 1 . . .
C26 C 0.1865(3) 0.8660(3) 0.07613(15) 0.0488(7) Uani 1.000000 1 . . .
C1 C 0.4744(3) 0.4588(3) 0.14669(13) 0.0470(7) Uani 1.000000 1 . . .
C14 C -0.1497(3) 0.6406(3) 0.36741(12) 0.0420(6) Uani 1.000000 1 . . .
C29 C 0.0184(4) 1.1274(3) 0.34525(14) 0.0494(7) Uani 1.000000 1 . . .
C25 C 0.3069(3) 0.7764(3) 0.04764(14) 0.0463(7) Uani 1.000000 1 . . .
C20 C -0.0622(4) 0.8912(3) 0.17968(12) 0.0464(7) Uani 1.000000 1 . . .
C19 C -0.0514(4) 0.7414(3) 0.19697(12) 0.0497(7) Uani 1.000000 1 . . .
C8 C 0.5777(3) 0.0271(3) 0.39439(13) 0.0506(8) Uani 1.000000 1 . . .
C3 C 0.4838(3) 0.2515(3) 0.22108(12) 0.0457(7) Uani 1.000000 1 . . .
O6 O 0.3415(3) 0.5752(3) 0.58645(17) 0.1034(11) Uani 1.000000 1 . . .
C36 C 0.1276(4) 1.1709(3) 0.15020(15) 0.0514(7) Uani 1.000000 1 . . .
C17 C 0.0930(3) 0.6290(3) 0.30105(13) 0.0477(7) Uani 1.000000 1 . . .
C38 C 0.0556(4) 1.4344(4) 0.08255(17) 0.0670(9) Uani 1.000000 1 . . .
O7 O 0.5246(4) 0.4977(4) 0.65182(16) 0.1102(11) Uani 1.000000 1 . . .
C31 C -0.0379(4) 0.9766(4) 0.43148(15) 0.0603(9) Uani 1.000000 1 . . .
C33 C -0.1486(4) 1.3316(3) 0.26040(14) 0.0554(8) Uani 1.000000 1 . . .
C7 C 0.5988(3) 0.1108(3) 0.32954(13) 0.0511(8) Uani 1.000000 1 . . .
C34 C -0.1167(3) 1.2512(3) 0.20785(14) 0.0517(7) Uani 1.000000 1 . . .
C28 C 0.1349(4) 1.0045(4) 0.33447(16) 0.0589(8) Uani 1.000000 1 . . .
C39 C -0.0441(4) 1.4133(4) 0.12499(15) 0.0526(8) Uani 1.000000 1 . . .
C32 C -0.0150(4) 1.2734(3) 0.30546(15) 0.0582(8) Uani 1.000000 1 . . .
C2 C 0.4614(4) 0.3924(4) 0.20769(13) 0.0537(8) Uani 1.000000 1 . . .
C30 C -0.0722(4) 1.1141(4) 0.39529(14) 0.0530(8) Uani 1.000000 1 . . .
N7 N 0.6109(4) 0.8067(5) 0.1128(2) 0.0920(12) Uani 1.000000 1 . . .
C6 C 0.4621(4) 0.1773(4) 0.28591(13) 0.0595(9) Uani 1.000000 1 . . .
C37 C 0.2200(4) 1.2025(4) 0.10515(17) 0.0592(8) Uani 1.000000 1 . . .
C27 C 0.1601(4) 0.8741(4) 0.37356(18) 0.0670(9) Uani 1.000000 1 . . .
O8 O 0.4745(4) 0.3564(4) 0.6183(3) 0.1508(19) Uani 1.000000 1 . . .
O3 O 0.6751(8) 0.8230(8) 0.0634(3) 0.195(3) Uani 1.000000 1 . . .
O4 O 0.5587(6) 0.8924(5) 0.1445(3) 0.194(3) Uani 1.000000 1 . . .
H5 H 0.5642(3) 0.2097(3) 0.07911(12) 0.0490(7) Uiso 1.000000 1 R . .
H1 H 0.4585(3) 0.5528(3) 0.13902(13) 0.0564(8) Uiso 1.000000 1 R . .
H2 H 0.4376(4) 0.4414(4) 0.23994(13) 0.0645(9) Uiso 1.000000 1 R . .
H4 H 0.5469(3) 0.0894(3) 0.17816(13) 0.0543(8) Uiso 1.000000 1 R . .
H24 H 0.1536(3) 0.6454(3) -0.01676(12) 0.0458(7) Uiso 1.000000 1 R . .
H25 H 0.3981(3) 0.7782(3) 0.05014(14) 0.0555(8) Uiso 1.000000 1 R . .
H26 H 0.1986(3) 0.9237(3) 0.09851(15) 0.0585(8) Uiso 1.000000 1 R . .
H23 H -0.0550(3) 0.7942(3) 0.02684(13) 0.0501(7) Uiso 1.000000 1 R . .
H12 H 0.0989(3) 0.2319(3) 0.45162(12) 0.0468(7) Uiso 1.000000 1 R . .
H11 H 0.3575(3) 0.3675(3) 0.50636(13) 0.0492(7) Uiso 1.000000 1 R . .
H10 H 0.5582(3) 0.2127(3) 0.46260(13) 0.0520(8) Uiso 1.000000 1 R . .
H13 H 0.2953(3) 0.0678(3) 0.40993(13) 0.0516(8) Uiso 1.000000 1 R . .
H14 H -0.2345(3) 0.6458(3) 0.38970(12) 0.0503(7) Uiso 1.000000 1 R . .
H18 H 0.1908(3) 0.5424(3) 0.38752(12) 0.0512(8) Uiso 1.000000 1 R . .
H17 H 0.1789(3) 0.6240(3) 0.27978(13) 0.0573(8) Uiso 1.000000 1 R . .
H15 H -0.2573(3) 0.7293(3) 0.28237(12) 0.0554(8) Uiso 1.000000 1 R . .
H38 H 0.0299(4) 1.5270(4) 0.05978(17) 0.0804(11) Uiso 1.000000 1 R . .
H37 H 0.3105(4) 1.1284(4) 0.09828(17) 0.0710(10) Uiso 1.000000 1 R . .
H36 H 0.1580(4) 1.0778(3) 0.17340(15) 0.0617(9) Uiso 1.000000 1 R . .
H39 H -0.1347(4) 1.4895(4) 0.12994(15) 0.0631(9) Uiso 1.000000 1 R . .
H27 H 0.2408(4) 0.7927(4) 0.36557(18) 0.0804(11) Uiso 1.000000 1 R . .
H31 H -0.0998(4) 0.9681(4) 0.46474(15) 0.0724(10) Uiso 1.000000 1 R . .
H30 H -0.1533(4) 1.1937(4) 0.40464(14) 0.0636(9) Uiso 1.000000 1 R . .
H28 H 0.1971(4) 1.0088(4) 0.30079(16) 0.0707(10) Uiso 1.000000 1 R . .
H1a H 0.171(2) 0.5748(18) 0.5413(4) 0.0606(6) Uiso 1.000000 1 GR . .
H1b H 0.0672(2) 0.6938(6) 0.5047(11) 0.0606(6) Uiso 1.000000 1 GR . .
H2a H 0.7244(6) 0.5401(15) 0.0074(11) 0.0606(6) Uiso 1.000000 1 GR . .
H2b H 0.641(2) 0.581(2) 0.05709(13) 0.0606(6) Uiso 1.000000 1 GR . .
H21a H -0.0934(3) 1.0531(3) 0.10017(12) 0.0558(9) Uiso 1.000000 1 R . .
H21b H -0.1734(3) 0.9621(3) 0.09244(12) 0.0558(9) Uiso 1.000000 1 R . .
H20a H 0.0281(4) 0.8875(3) 0.19498(12) 0.0557(8) Uiso 1.000000 1 R . .
H20b H -0.1460(4) 0.9524(3) 0.20105(12) 0.0557(8) Uiso 1.000000 1 R . .
H19a H 0.0363(4) 0.6780(3) 0.17809(12) 0.0596(9) Uiso 1.000000 1 R . .
H19b H -0.1388(4) 0.7434(3) 0.17981(12) 0.0596(9) Uiso 1.000000 1 R . .
H8a H 0.6694(3) -0.0163(3) 0.41989(13) 0.0608(9) Uiso 1.000000 1 R . .
H8b H 0.5568(3) -0.0484(3) 0.38835(13) 0.0608(9) Uiso 1.000000 1 R . .
H33a H -0.1770(4) 1.4313(3) 0.24150(14) 0.0664(9) Uiso 1.000000 1 R . .
H33b H -0.2324(4) 1.3259(3) 0.28422(14) 0.0664(9) Uiso 1.000000 1 R . .
H7a H 0.6213(3) 0.1852(3) 0.33590(13) 0.0613(9) Uiso 1.000000 1 R . .
H7b H 0.6837(3) 0.0471(3) 0.30949(13) 0.0613(9) Uiso 1.000000 1 R . .
H34a H -0.2101(3) 1.2799(3) 0.18585(14) 0.0621(9) Uiso 1.000000 1 R . .
H34b H -0.0760(3) 1.1500(3) 0.22671(14) 0.0621(9) Uiso 1.000000 1 R . .
H32a H -0.0348(4) 1.3379(3) 0.33306(15) 0.0698(10) Uiso 1.000000 1 R . .
H32b H 0.0720(4) 1.2686(3) 0.28121(15) 0.0698(10) Uiso 1.000000 1 R . .
H6a H 0.3789(4) 0.2453(4) 0.30492(13) 0.0714(10) Uiso 1.000000 1 R . .
H6b H 0.4359(4) 0.1035(4) 0.28191(13) 0.0714(10) Uiso 1.000000 1 R . .


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 O2 2.0899(18) . ?
Cu1 O2 2.0899(18) 2_665 ?
Cu1 N1 2.144(2) . ?
Cu1 N1 2.144(2) 2_665 ?
Cu1 N4 2.187(2) . ?
Cu1 N4 2.187(2) 2_665 ?
Cu2 O1 2.0897(18) 2_566 ?
Cu2 O1 2.0897(18) . ?
Cu2 N2 2.185(2) 2_566 ?
Cu2 N2 2.185(2) . ?
Cu2 N3 2.138(2) . ?
Cu2 N3 2.138(2) 2_566 ?
O1 H1a 0.8495 . ?
O1 H1b 0.8496 . ?
O2 H2a 0.8498 . ?
O2 H2b 0.8496 . ?
N1 C5 1.342(3) . ?
N1 C1 1.340(3) . ?
N2 C12 1.338(3) . ?
N2 C11 1.340(3) . ?
N4 C24 1.327(3) . ?
N4 C25 1.340(3) . ?
N3 C18 1.343(3) . ?
N3 C14 1.335(3) . ?
C22 C23 1.378(4) . ?
C22 C21 1.508(3) . ?
C22 C26 1.374(4) . ?
C9 C13 1.380(4) . ?
C9 C10 1.379(4) . ?
C9 C8 1.509(4) . ?
N6 C38 1.328(5) . ?
N6 C37 1.322(4) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C5 C4 1.374(4) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
N8 O6 1.201(4) . ?
N8 O7 1.216(4) . ?
N8 O8 1.236(5) . ?
C4 C3 1.374(4) . ?
C4 H4 0.9300 . ?
O5 N7 1.193(5) . ?
N5 C31 1.308(5) . ?
N5 C27 1.329(5) . ?
C24 H24 0.9300 . ?
C35 C36 1.379(4) . ?
C35 C34 1.501(4) . ?
C35 C39 1.388(4) . ?
C11 C10 1.369(4) . ?
C11 H11 0.9300 . ?
C18 C17 1.382(4) . ?
C18 H18 0.9300 . ?
C15 C16 1.383(4) . ?
C15 C14 1.377(4) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C21 C20 1.541(4) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C16 C19 1.505(3) . ?
C16 C17 1.382(4) . ?
C26 C25 1.374(4) . ?
C26 H26 0.9300 . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C14 H14 0.9300 . ?
C29 C28 1.372(5) . ?
C29 C32 1.507(4) . ?
C29 C30 1.385(4) . ?
C25 H25 0.9300 . ?
C20 C19 1.529(4) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C8 C7 1.539(4) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C3 C2 1.395(5) . ?
C3 C6 1.500(4) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
C38 C39 1.365(5) . ?
C38 H38 0.9300 . ?
C31 C30 1.404(4) . ?
C31 H31 0.9300 . ?
C33 C34 1.525(4) . ?
C33 C32 1.518(5) . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C7 C6 1.513(4) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C28 C27 1.384(5) . ?
C28 H28 0.9300 . ?
C39 H39 0.9300 . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
N7 O3 1.225(6) . ?
N7 O4 1.189(5) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C37 H37 0.9300 . ?
C27 H27 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
O2 Cu1 O2 180.0 2_665 . ?
N1 Cu1 O2 87.35(8) . 2_665 ?
N1 Cu1 O2 87.35(8) 2_665 . ?
N1 Cu1 O2 92.65(8) . . ?
N1 Cu1 O2 92.65(8) 2_665 2_665 ?
N1 Cu1 N1 180.0 2_665 . ?
N4 Cu1 O2 89.55(7) 2_665 . ?
N4 Cu1 O2 90.45(7) 2_665 2_665 ?
N4 Cu1 O2 89.55(7) . 2_665 ?
N4 Cu1 O2 90.45(7) . . ?
N4 Cu1 N1 89.95(8) 2_665 . ?
N4 Cu1 N1 89.95(8) . 2_665 ?
N4 Cu1 N1 90.05(8) . . ?
N4 Cu1 N1 90.05(8) 2_665 2_665 ?
N4 Cu1 N4 180.0 2_665 . ?
O1 Cu2 O1 180.0 2_566 . ?
N2 Cu2 O1 91.15(8) 2_566 . ?
N2 Cu2 O1 91.15(8) . 2_566 ?
N2 Cu2 O1 88.85(8) 2_566 2_566 ?
N2 Cu2 O1 88.85(8) . . ?
N2 Cu2 N2 180.0 2_566 . ?
N3 Cu2 O1 92.14(8) 2_566 . ?
N3 Cu2 O1 92.14(8) . 2_566 ?
N3 Cu2 O1 87.86(8) 2_566 2_566 ?
N3 Cu2 O1 87.86(8) . . ?
N3 Cu2 N2 93.16(8) 2_566 . ?
N3 Cu2 N2 93.16(8) . 2_566 ?
N3 Cu2 N2 86.84(8) . . ?
N3 Cu2 N2 86.84(8) 2_566 2_566 ?
N3 Cu2 N3 180.0 . 2_566 ?
H1a O1 Cu2 109.4 . . ?
H1b O1 Cu2 109.2 . . ?
H1b O1 H1a 104.5 . . ?
H2a O2 Cu1 109.3 . 2_665 ?
H2b O2 Cu1 109.3 . 2_665 ?
H2b O2 H2a 104.5 . . ?
C5 N1 Cu1 118.35(17) . 2_665 ?
C1 N1 Cu1 125.45(18) . 2_665 ?
C1 N1 C5 115.9(2) . . ?
C12 N2 Cu2 117.92(17) . . ?
C11 N2 Cu2 125.01(18) . . ?
C11 N2 C12 115.7(2) . . ?
C24 N4 Cu1 121.03(17) . . ?
C25 N4 Cu1 121.79(18) . . ?
C25 N4 C24 115.7(2) . . ?
C18 N3 Cu2 121.02(17) . 2_566 ?
C14 N3 Cu2 122.44(17) . 2_566 ?
C14 N3 C18 116.5(2) . . ?
C21 C22 C23 122.1(3) . . ?
C26 C22 C23 116.1(2) . . ?
C26 C22 C21 121.8(3) . . ?
C10 C9 C13 116.0(2) . . ?
C8 C9 C13 121.1(3) . . ?
C8 C9 C10 122.7(3) . . ?
C37 N6 C38 115.9(3) . . ?
C13 C12 N2 123.5(3) . . ?
H12 C12 N2 118.24(15) . . ?
H12 C12 C13 118.24(17) . . ?
C4 C5 N1 123.7(2) . . ?
H5 C5 N1 118.13(14) . . ?
H5 C5 C4 118.13(17) . . ?
C12 C13 C9 120.5(3) . . ?
H13 C13 C9 119.75(16) . . ?
H13 C13 C12 119.75(17) . . ?
C24 C23 C22 120.0(3) . . ?
H23 C23 C22 120.01(16) . . ?
H23 C23 C24 120.01(17) . . ?
O7 N8 O6 124.0(4) . . ?
O8 N8 O6 118.1(4) . . ?
O8 N8 O7 117.8(4) . . ?
C3 C4 C5 120.4(3) . . ?
H4 C4 C5 119.78(17) . . ?
H4 C4 C3 119.78(16) . . ?
C27 N5 C31 116.5(3) . . ?
C23 C24 N4 123.8(2) . . ?
H24 C24 N4 118.12(14) . . ?
H24 C24 C23 118.12(17) . . ?
C34 C35 C36 123.4(3) . . ?
C39 C35 C36 116.1(3) . . ?
C39 C35 C34 120.5(3) . . ?
C10 C11 N2 123.7(3) . . ?
H11 C11 N2 118.16(15) . . ?
H11 C11 C10 118.16(17) . . ?
C17 C18 N3 123.2(3) . . ?
H18 C18 N3 118.39(14) . . ?
H18 C18 C17 118.39(17) . . ?
C14 C15 C16 120.2(3) . . ?
H15 C15 C16 119.92(15) . . ?
H15 C15 C14 119.92(17) . . ?
C11 C10 C9 120.4(3) . . ?
H10 C10 C9 119.81(16) . . ?
H10 C10 C11 119.81(17) . . ?
C20 C21 C22 111.9(2) . . ?
H21a C21 C22 109.24(15) . . ?
H21a C21 C20 109.24(16) . . ?
H21b C21 C22 109.24(17) . . ?
H21b C21 C20 109.24(18) . . ?
H21b C21 H21a 107.9 . . ?
C19 C16 C15 122.3(3) . . ?
C17 C16 C15 116.7(2) . . ?
C17 C16 C19 121.0(3) . . ?
C25 C26 C22 120.5(3) . . ?
H26 C26 C22 119.75(16) . . ?
H26 C26 C25 119.75(18) . . ?
C2 C1 N1 123.6(3) . . ?
H1 C1 N1 118.19(15) . . ?
H1 C1 C2 118.19(18) . . ?
C15 C14 N3 123.4(2) . . ?
H14 C14 N3 118.28(14) . . ?
H14 C14 C15 118.28(17) . . ?
C32 C29 C28 123.4(3) . . ?
C30 C29 C28 117.3(3) . . ?
C30 C29 C32 119.3(3) . . ?
C26 C25 N4 123.4(3) . . ?
H25 C25 N4 118.31(15) . . ?
H25 C25 C26 118.31(18) . . ?
C19 C20 C21 113.2(2) . . ?
H20a C20 C21 108.93(18) . . ?
H20a C20 C19 108.93(18) . . ?
H20b C20 C21 108.93(14) . . ?
H20b C20 C19 108.93(16) . . ?
H20b C20 H20a 107.7 . . ?
C20 C19 C16 111.3(2) . . ?
H19a C19 C16 109.37(16) . . ?
H19a C19 C20 109.37(16) . . ?
H19b C19 C16 109.37(17) . . ?
H19b C19 C20 109.37(17) . . ?
H19b C19 H19a 108.0 . . ?
C7 C8 C9 111.1(2) . . ?
H8a C8 C9 109.42(16) . . ?
H8a C8 C7 109.42(17) . . ?
H8b C8 C9 109.42(18) . . ?
H8b C8 C7 109.42(19) . . ?
H8b C8 H8a 108.0 . . ?
C2 C3 C4 116.3(2) . . ?
C6 C3 C4 121.8(3) . . ?
C6 C3 C2 121.9(3) . . ?
C37 C36 C35 120.1(3) . . ?
H36 C36 C35 119.96(17) . . ?
H36 C36 C37 119.96(19) . . ?
C16 C17 C18 120.0(3) . . ?
H17 C17 C18 120.02(17) . . ?
H17 C17 C16 120.02(16) . . ?
C39 C38 N6 124.8(3) . . ?
H38 C38 N6 117.59(19) . . ?
H38 C38 C39 117.6(2) . . ?
C30 C31 N5 124.9(3) . . ?
H31 C31 N5 117.54(18) . . ?
H31 C31 C30 117.5(2) . . ?
C32 C33 C34 112.7(3) . . ?
H33a C33 C34 109.06(16) . . ?
H33a C33 C32 109.06(17) . . ?
H33b C33 C34 109.06(16) . . ?
H33b C33 C32 109.06(17) . . ?
H33b C33 H33a 107.8 . . ?
C6 C7 C8 112.6(3) . . ?
H7a C7 C8 109.07(19) . . ?
H7a C7 C6 109.1(2) . . ?
H7b C7 C8 109.07(15) . . ?
H7b C7 C6 109.07(18) . . ?
H7b C7 H7a 107.8 . . ?
C33 C34 C35 113.1(2) . . ?
H34a C34 C35 108.96(16) . . ?
H34a C34 C33 108.96(17) . . ?
H34b C34 C35 108.96(17) . . ?
H34b C34 C33 108.96(16) . . ?
H34b C34 H34a 107.8 . . ?
C27 C28 C29 120.2(3) . . ?
H28 C28 C29 119.88(18) . . ?
H28 C28 C27 119.9(2) . . ?
C38 C39 C35 119.5(3) . . ?
H39 C39 C35 120.25(18) . . ?
H39 C39 C38 120.3(2) . . ?
C33 C32 C29 112.0(3) . . ?
H32a C32 C29 109.22(17) . . ?
H32a C32 C33 109.22(18) . . ?
H32b C32 C29 109.22(19) . . ?
H32b C32 C33 109.22(17) . . ?
H32b C32 H32a 107.9 . . ?
C3 C2 C1 119.9(3) . . ?
H2 C2 C1 120.04(18) . . ?
H2 C2 C3 120.04(16) . . ?
C31 C30 C29 117.9(3) . . ?
H30 C30 C29 121.07(19) . . ?
H30 C30 C31 121.1(2) . . ?
O3 N7 O5 113.0(5) . . ?
O4 N7 O5 122.9(6) . . ?
O4 N7 O3 123.9(6) . . ?
C7 C6 C3 113.4(3) . . ?
H6a C6 C3 108.88(18) . . ?
H6a C6 C7 108.88(18) . . ?
H6b C6 C3 108.88(19) . . ?
H6b C6 C7 108.9(2) . . ?
H6b C6 H6a 107.7 . . ?
C36 C37 N6 123.6(3) . . ?
H37 C37 N6 118.20(19) . . ?
H37 C37 C36 118.20(19) . . ?
C28 C27 N5 123.2(3) . . ?
H27 C27 N5 118.4(2) . . ?
H27 C27 C28 118.4(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 0.148 0.433 0.217 7.3 0.0 ?
2 0.386 0.783 0.240 43.0 10.1 ?
3 0.614 0.217 0.760 43.0 10.2 ?
4 0.852 0.567 0.783 7.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
