# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/ccdc.csd.cc26hc7b
_database_code_depnum_ccdc_archive 'CCDC 2040551'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.bioorg.2021.104772 2021
loop_
_audit_author_name
_audit_author_address
'Musheer Ahmad'
;AMU
India
;
_audit_update_record             
;
2020-10-24 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C43 H31 Cu N4 O5, N O3, 2(H2 O)'
_chemical_formula_sum            'C43 H35 Cu N5 O10'
_chemical_formula_weight         845.33
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                   11.1425(10)
_cell_length_b                   12.3552(11)
_cell_length_c                   15.2616(14)
_cell_angle_alpha                91.131(3)
_cell_angle_beta                 104.168(3)
_cell_angle_gamma                112.006(3)
_cell_volume                     1874.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      3.07
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.4979
_exptl_crystal_description       block
_exptl_crystal_F_000             875.1160
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29492
_diffrn_reflns_theta_full        25.0491
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4609
_reflns_number_total             6630
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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         0.9821
_refine_diff_density_min         -0.9795
_refine_diff_density_rms         0.1432
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             6.8652
_refine_ls_goodness_of_fit_ref   1.1383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.1383
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+1.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1936
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6a,H6b,O7,H7a,H7b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C38(H38),
 C39(H39), C40(H40), C41(H41)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
C1 C 0.2018(5) -0.0949(4) -0.0396(3) 0.0284(11) Uani 1.000000 .
C2 C 0.3066(5) -0.0953(4) 0.0440(3) 0.0252(11) Uani 1.000000 .
C3 C 0.2936(5) -0.2039(4) 0.0750(3) 0.0309(12) Uani 1.000000 .
H3 H 0.2186(5) -0.2731(4) 0.0446(3) 0.0371(14) Uiso 1.000000 R
C4 C 0.3888(5) -0.2116(5) 0.1492(4) 0.0348(12) Uani 1.000000 .
H4 H 0.3782(5) -0.2855(5) 0.1706(4) 0.0417(15) Uiso 1.000000 R
C5 C 0.4993(5) -0.1118(5) 0.1922(4) 0.0346(13) Uani 1.000000 .
H5 H 0.5648(5) -0.1169(5) 0.2432(4) 0.0415(15) Uiso 1.000000 R
C6 C 0.5148(5) -0.0037(5) 0.1608(3) 0.0316(12) Uani 1.000000 .
H6 H 0.5917(5) 0.0646(5) 0.1902(3) 0.0379(14) Uiso 1.000000 R
C7 C 0.4193(5) 0.0052(4) 0.0872(3) 0.0266(11) Uani 1.000000 .
C8 C 0.4455(5) 0.1210(4) 0.0504(3) 0.0289(11) Uani 1.000000 .
H8a H 0.5432(5) 0.1702(4) 0.0699(3) 0.0347(14) Uiso 1.000000 R
H8b H 0.4168(5) 0.1077(4) -0.0170(3) 0.0347(14) Uiso 1.000000 R
C9 C 0.3561(5) 0.2699(4) 0.0340(3) 0.0262(11) Uani 1.000000 .
C10 C 0.4158(5) 0.3105(4) -0.0342(3) 0.0321(12) Uani 1.000000 .
H10 H 0.4765(5) 0.2799(4) -0.0480(3) 0.0385(14) Uiso 1.000000 R
C11 C 0.3880(5) 0.3964(5) -0.0835(4) 0.0382(13) Uani 1.000000 .
H11 H 0.4295(5) 0.4227(5) -0.1308(4) 0.0458(16) Uiso 1.000000 R
C12 C 0.3028(5) 0.4430(4) -0.0650(4) 0.0372(13) Uani 1.000000 .
H12 H 0.2846(5) 0.5009(4) -0.0996(4) 0.0447(16) Uiso 1.000000 R
C13 C 0.2419(5) 0.4055(4) 0.0053(3) 0.0318(12) Uani 1.000000 .
C14 C 0.1514(5) 0.4498(5) 0.0284(4) 0.0397(14) Uani 1.000000 .
H14 H 0.1330(5) 0.5100(5) -0.0028(4) 0.0477(17) Uiso 1.000000 R
C15 C 0.0916(5) 0.4073(5) 0.0939(4) 0.0388(14) Uani 1.000000 .
H15 H 0.0304(5) 0.4366(5) 0.1086(4) 0.0466(16) Uiso 1.000000 R
C16 C 0.1206(5) 0.3192(4) 0.1404(3) 0.0306(12) Uani 1.000000 .
H16 H 0.0759(5) 0.2888(4) 0.1856(3) 0.0367(14) Uiso 1.000000 R
C17 C 0.2671(5) 0.3178(4) 0.0558(3) 0.0263(11) Uani 1.000000 .
C18 C 0.1252(5) -0.0624(4) 0.1861(3) 0.0249(11) Uani 1.000000 .
C19 C 0.0324(5) -0.1760(4) 0.1556(3) 0.0281(11) Uani 1.000000 .
H19 H -0.0443(5) -0.1896(4) 0.1059(3) 0.0338(13) Uiso 1.000000 R
C20 C 0.0496(5) -0.2711(4) 0.1967(3) 0.0317(12) Uani 1.000000 .
H20 H -0.0165(5) -0.3482(4) 0.1749(3) 0.0380(14) Uiso 1.000000 R
C21 C 0.1604(5) -0.2558(4) 0.2684(3) 0.0322(12) Uani 1.000000 .
H21 H 0.1694(5) -0.3217(4) 0.2960(3) 0.0387(14) Uiso 1.000000 R
C22 C 0.2592(5) -0.1426(4) 0.3002(3) 0.0298(11) Uani 1.000000 .
C23 C 0.3820(5) -0.1147(5) 0.3689(3) 0.0334(12) Uani 1.000000 .
H23 H 0.4003(5) -0.1755(5) 0.3994(3) 0.0401(15) Uiso 1.000000 R
C24 C 0.4730(5) -0.0025(5) 0.3912(3) 0.0330(12) Uani 1.000000 .
H24 H 0.5567(5) 0.0153(5) 0.4352(3) 0.0395(15) Uiso 1.000000 R
C25 C 0.4431(5) 0.0877(4) 0.3490(3) 0.0287(11) Uani 1.000000 .
H25 H 0.5063(5) 0.1666(4) 0.3672(3) 0.0345(14) Uiso 1.000000 R
C26 C 0.2395(5) -0.0469(4) 0.2584(3) 0.0231(10) Uani 1.000000 .
C27 C 0.5356(5) 0.3649(4) 0.2674(3) 0.0261(11) Uani 1.000000 .
H27 H 0.5551(5) 0.3134(4) 0.2313(3) 0.0313(13) Uiso 1.000000 R
C28 C 0.6334(5) 0.4772(5) 0.2999(3) 0.0325(12) Uani 1.000000 .
H28 H 0.7187(5) 0.5003(5) 0.2878(3) 0.0391(14) Uiso 1.000000 R
C29 C 0.6062(5) 0.5541(4) 0.3494(3) 0.0314(12) Uani 1.000000 .
H29 H 0.6719(5) 0.6313(4) 0.3710(3) 0.0376(14) Uiso 1.000000 R
C30 C 0.4797(5) 0.5184(4) 0.3683(3) 0.0259(11) Uani 1.000000 .
C31 C 0.4456(5) 0.5932(4) 0.4191(3) 0.0327(12) Uani 1.000000 .
H31 H 0.5075(5) 0.6718(4) 0.4409(3) 0.0392(14) Uiso 1.000000 R
C32 C 0.3229(5) 0.5520(4) 0.4369(3) 0.0320(12) Uani 1.000000 .
H32 H 0.2989(5) 0.6038(4) 0.4691(3) 0.0384(14) Uiso 1.000000 R
C33 C 0.2316(5) 0.4351(4) 0.4085(3) 0.0274(11) Uani 1.000000 .
H33 H 0.1472(5) 0.4085(4) 0.4221(3) 0.0329(13) Uiso 1.000000 R
C34 C 0.2633(5) 0.3588(4) 0.3613(3) 0.0244(10) Uani 1.000000 .
C35 C 0.3878(5) 0.4008(4) 0.3373(3) 0.0237(10) Uani 1.000000 .
C36 C 0.0630(5) 0.1952(4) 0.3645(4) 0.0301(12) Uani 1.000000 .
H36a H -0.0064(5) 0.2200(4) 0.3276(4) 0.0362(14) Uiso 1.000000 R
H36b H 0.0822(5) 0.2255(4) 0.4291(4) 0.0362(14) Uiso 1.000000 R
C37 C 0.0132(5) 0.0634(4) 0.3536(3) 0.0265(11) Uani 1.000000 .
C38 C -0.1036(5) -0.0045(5) 0.2880(4) 0.0324(12) Uani 1.000000 .
H38 H -0.1511(5) 0.0324(5) 0.2474(4) 0.0389(14) Uiso 1.000000 R
C39 C -0.1521(5) -0.1269(5) 0.2813(4) 0.0373(13) Uani 1.000000 .
H39 H -0.2330(5) -0.1731(5) 0.2365(4) 0.0447(16) Uiso 1.000000 R
C40 C -0.0833(5) -0.1811(5) 0.3392(4) 0.0358(13) Uani 1.000000 .
H40 H -0.1164(5) -0.2646(5) 0.3337(4) 0.0430(16) Uiso 1.000000 R
C41 C 0.0342(5) -0.1147(4) 0.4059(4) 0.0330(12) Uani 1.000000 .
H41 H 0.0813(5) -0.1519(4) 0.4463(4) 0.0396(15) Uiso 1.000000 R
C42 C 0.0817(5) 0.0080(4) 0.4123(3) 0.0288(11) Uani 1.000000 .
C43 C 0.2053(5) 0.0762(5) 0.4823(4) 0.0317(12) Uani 1.000000 .
Cu1 Cu 0.26822(6) 0.17593(5) 0.21325(4) 0.0237(2) Uani 1.000000 .
N1 N 0.2065(4) 0.2765(3) 0.1247(3) 0.0255(9) Uani 1.000000 .
N2 N 0.3316(4) 0.0674(3) 0.2855(3) 0.0245(9) Uani 1.000000 .
N3 N 0.4158(4) 0.3261(3) 0.2844(2) 0.0218(8) Uani 1.000000 .
N4 N 0.3016(5) 0.1316(4) 0.5359(4) 0.0454(12) Uani 1.000000 .
N5 N -0.2058(5) 0.2668(5) 0.3842(4) 0.0583(15) Uani 1.000000 .
O1 O 0.1777(4) -0.1564(3) -0.1119(2) 0.0380(9) Uani 1.000000 .
O2 O 0.1335(4) -0.0270(4) -0.0313(3) 0.0550(11) Uani 1.000000 .
H2 H 0.067(4) -0.044(5) -0.077(2) 0.0825(17) Uiso 1.000000 GR
O3 O 0.3725(3) 0.1826(3) 0.0830(2) 0.0248(7) Uani 1.000000 .
O4 O 0.1169(3) 0.0330(3) 0.1506(2) 0.0248(7) Uani 1.000000 .
O5 O 0.1854(3) 0.2423(3) 0.3344(2) 0.0251(7) Uani 1.000000 .
O6 O 0.0545(5) 0.4081(4) 0.5680(2) 0.0735(15) Uani 1.000000 .
H6a H 0.060(4) 0.463(2) 0.6050(5) 0.110(2) Uiso 1.000000 G
H6b H -0.0239(6) 0.380(3) 0.5312(4) 0.110(2) Uiso 1.000000 G
O7 O -0.1987(5) 0.3614(4) 0.1658(2) 0.0773(15) Uani 1.000000 G
H7a H -0.1593(7) 0.3612(6) 0.2210(2) 0.116(2) Uiso 1.000000 G
H7b H -0.222(4) 0.2943(12) 0.1362(6) 0.116(2) Uiso 1.000000 G
O8 O -0.1276(5) 0.3635(5) 0.3589(3) 0.0736(15) Uani 1.000000 .
O9 O -0.2153(5) 0.2661(5) 0.4623(3) 0.0675(14) Uani 1.000000 .
O10 O -0.2596(5) 0.1802(5) 0.3279(4) 0.097(2) Uani 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
C1 C2 1.506(7) . ?
C1 O1 1.238(6) . ?
C1 O2 1.349(6) . ?
C2 C3 1.399(7) . ?
C2 C7 1.395(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(7) . ?
C7 C8 1.499(7) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 O3 1.462(5) . ?
C9 C10 1.374(7) . ?
C9 C17 1.428(7) . ?
C9 O3 1.366(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(8) . ?
C13 C14 1.422(7) . ?
C13 C17 1.415(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.343(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(7) . ?
C16 H16 0.9500 . ?
C16 N1 1.319(6) . ?
C17 N1 1.389(6) . ?
C18 C19 1.381(6) . ?
C18 C26 1.413(6) . ?
C18 O4 1.332(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(7) . ?
C22 C23 1.421(7) . ?
C22 C26 1.418(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.352(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(7) . ?
C25 H25 0.9500 . ?
C25 N2 1.308(6) . ?
C26 N2 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(7) . ?
C27 N3 1.332(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(7) . ?
C30 C31 1.407(7) . ?
C30 C35 1.415(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(6) . ?
C34 C35 1.431(6) . ?
C34 O5 1.363(5) . ?
C35 N3 1.382(6) . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.502(7) . ?
C36 O5 1.460(5) . ?
C37 C38 1.382(7) . ?
C37 C42 1.392(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(7) . ?
C42 C43 1.457(7) . ?
C43 N4 1.135(6) . ?
Cu1 N1 2.023(4) . ?
Cu1 N2 1.975(4) . ?
Cu1 N3 2.021(4) . ?
Cu1 O4 1.946(3) . ?
N5 O8 1.319(7) . ?
N5 O9 1.223(7) . ?
N5 O10 1.215(6) . ?
O2 H2 0.8400 . ?
O6 H6a 0.8500 . ?
O6 H6b 0.8501 . ?
O7 H7a 0.8501 . ?
O7 H7b 0.8499 . ?

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 C1 C2 121.3(4) . . ?
O2 C1 C2 116.9(4) . . ?
O2 C1 O1 121.8(5) . . ?
C3 C2 C1 117.4(4) . . ?
C7 C2 C1 123.2(4) . . ?
C7 C2 C3 119.2(4) . . ?
H3 C3 C2 119.7(3) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7(3) . . ?
H4 C4 C3 120.1(3) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1(3) . . ?
H5 C5 C4 120.0(3) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0(3) . . ?
H6 C6 C5 119.7(3) . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7(3) . . ?
C6 C7 C2 119.6(5) . . ?
C8 C7 C2 121.2(4) . . ?
C8 C7 C6 118.9(5) . . ?
H8a C8 C7 109.5(3) . . ?
H8b C8 C7 109.5(3) . . ?
H8b C8 H8a 108.1 . . ?
O3 C8 C7 110.6(4) . . ?
O3 C8 H8a 109.5(2) . . ?
O3 C8 H8b 109.5(2) . . ?
C17 C9 C10 119.6(4) . . ?
O3 C9 C10 124.7(4) . . ?
O3 C9 C17 115.7(4) . . ?
H10 C10 C9 119.7(3) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7(3) . . ?
H11 C11 C10 119.3(3) . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.3(3) . . ?
H12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1(3) . . ?
C14 C13 C12 123.0(5) . . ?
C17 C13 C12 120.2(5) . . ?
C17 C13 C14 116.8(5) . . ?
H14 C14 C13 119.7(3) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7(3) . . ?
H15 C15 C14 120.4(3) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.4(3) . . ?
H16 C16 C15 118.3(3) . . ?
N1 C16 C15 123.5(5) . . ?
N1 C16 H16 118.3(3) . . ?
C13 C17 C9 118.5(5) . . ?
N1 C17 C9 119.5(4) . . ?
N1 C17 C13 121.9(4) . . ?
C26 C18 C19 117.5(4) . . ?
O4 C18 C19 124.8(4) . . ?
O4 C18 C26 117.7(4) . . ?
H19 C19 C18 119.5(3) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5(3) . . ?
H20 C20 C19 119.2(3) . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.2(3) . . ?
H21 C21 C20 120.2(3) . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.2(3) . . ?
C23 C22 C21 125.6(5) . . ?
C26 C22 C21 118.1(4) . . ?
C26 C22 C23 116.2(5) . . ?
H23 C23 C22 119.8(3) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8(3) . . ?
H24 C24 C23 120.2(3) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2(3) . . ?
H25 C25 C24 118.7(3) . . ?
N2 C25 C24 122.6(5) . . ?
N2 C25 H25 118.7(3) . . ?
C22 C26 C18 122.3(4) . . ?
N2 C26 C18 115.8(4) . . ?
N2 C26 C22 121.9(4) . . ?
C28 C27 H27 118.5(3) . . ?
N3 C27 H27 118.5(3) . . ?
N3 C27 C28 123.1(4) . . ?
H28 C28 C27 120.2(3) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2(3) . . ?
H29 C29 C28 120.1(3) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1(3) . . ?
C31 C30 C29 122.6(5) . . ?
C35 C30 C29 117.5(4) . . ?
C35 C30 C31 119.9(4) . . ?
H31 C31 C30 120.2(3) . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2(3) . . ?
H32 C32 C31 119.3(3) . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3(3) . . ?
H33 C33 C32 119.8(3) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8(3) . . ?
C35 C34 C33 119.4(4) . . ?
O5 C34 C33 125.4(4) . . ?
O5 C34 C35 115.1(4) . . ?
C34 C35 C30 119.1(4) . . ?
N3 C35 C30 121.5(4) . . ?
N3 C35 C34 119.4(4) . . ?
H36b C36 H36a 108.4 . . ?
C37 C36 H36a 110.0(3) . . ?
C37 C36 H36b 110.0(3) . . ?
O5 C36 H36a 110.0(2) . . ?
O5 C36 H36b 110.0(2) . . ?
O5 C36 C37 108.5(4) . . ?
C38 C37 C36 120.8(5) . . ?
C42 C37 C36 120.0(4) . . ?
C42 C37 C38 119.1(5) . . ?
H38 C38 C37 119.9(3) . . ?
C39 C38 C37 120.3(5) . . ?
C39 C38 H38 119.9(3) . . ?
H39 C39 C38 119.9(3) . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.9(3) . . ?
H40 C40 C39 119.8(3) . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.8(3) . . ?
H41 C41 C40 120.6(3) . . ?
C42 C41 C40 118.8(5) . . ?
C42 C41 H41 120.6(3) . . ?
C41 C42 C37 121.0(5) . . ?
C43 C42 C37 120.9(5) . . ?
C43 C42 C41 118.0(5) . . ?
N4 C43 C42 178.4(6) . . ?
N2 Cu1 N1 172.28(15) . . ?
N3 Cu1 N1 87.62(15) . . ?
N3 Cu1 N2 96.30(15) . . ?
O4 Cu1 N1 92.26(14) . . ?
O4 Cu1 N2 84.38(14) . . ?
O4 Cu1 N3 175.32(14) . . ?
C17 N1 C16 117.9(4) . . ?
Cu1 N1 C16 119.2(3) . . ?
Cu1 N1 C17 122.1(3) . . ?
C26 N2 C25 119.1(4) . . ?
Cu1 N2 C25 130.7(3) . . ?
Cu1 N2 C26 110.1(3) . . ?
C35 N3 C27 118.4(4) . . ?
Cu1 N3 C27 119.6(3) . . ?
Cu1 N3 C35 120.9(3) . . ?
O9 N5 O8 120.0(6) . . ?
O10 N5 O8 116.4(6) . . ?
O10 N5 O9 123.5(7) . . ?
H2 O2 C1 109.5 . . ?
C9 O3 C8 115.2(3) . . ?
Cu1 O4 C18 111.9(3) . . ?
C36 O5 C34 116.1(3) . . ?
H6b O6 H6a 109.5 . . ?
H7b O7 H7a 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_complex2
_audit_block_doi                 10.5517/ccdc.csd.cc26hc8c
_database_code_depnum_ccdc_archive 'CCDC 2040552'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.bioorg.2021.104772 2021
loop_
_audit_author_name
_audit_author_address
'Musheer Ahmad'
;AMU
India
;
_audit_update_record             
;
2020-10-24 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C43 H32 Cu N3 O7, 2(H2 O), N O3'
_chemical_formula_sum            'C43 H36 Cu N4 O12'
_chemical_formula_weight         864.33
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                   11.6573(7)
_cell_length_b                   12.7849(8)
_cell_length_c                   15.4024(9)
_cell_angle_alpha                66.799(2)
_cell_angle_beta                 71.044(2)
_cell_angle_gamma                65.341(2)
_cell_volume                     1881.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.66
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.9323.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5253
_exptl_crystal_description       block
_exptl_crystal_F_000             895.1575
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31042
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6083
_reflns_number_total             6608
_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         0.6469
_refine_diff_density_min         -0.6896
_refine_diff_density_rms         0.0702
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.2774
_refine_ls_goodness_of_fit_ref   1.0623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.0623
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+2.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1024
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8c,H8d), O9(H9a,H9b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C33(H33), C32(H32), C31(H31), C10(H10),
 C11(H11), C12(H12), C41(H41), C40(H40), C39(H39), C38(H38), C6(H6a), C5(H5),
 C4(H4), C3(H3), C27(H27), C28(H28), C29(H29), C16(H16), C15(H15), C14(H14),
 C25(H25), C24(H24), C23(H23)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6)
;
_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 0.42571(2) 0.35286(2) 0.272073(17) 0.01334(10) Uani 1.000000 .
O1 O 0.69862(18) 0.68892(16) -0.02543(13) 0.0293(4) Uani 1.000000 .
O2 O 0.6075(2) 0.54446(18) 0.02650(14) 0.0377(5) Uani 1.000000 .
H2 H 0.625(3) 0.552(2) -0.0325(3) 0.0565(7) Uiso 1.000000 GR
O3 O 0.65466(15) 0.33817(14) 0.21864(11) 0.0174(3) Uani 1.000000 .
O4 O 0.38274(15) 0.48202(13) 0.15651(11) 0.0168(3) Uani 1.000000 .
O5 O 0.23260(15) 0.31174(15) 0.32408(11) 0.0195(3) Uani 1.000000 .
O6 O -0.0318(3) 0.6227(2) 0.04195(17) 0.0548(6) Uani 1.000000 .
H6 H -0.019(4) 0.5971(7) -0.0042(6) 0.0823(9) Uiso 1.000000 GR
O7 O -0.00030(17) 0.42566(16) 0.12772(12) 0.0251(4) Uani 1.000000 .
N1 N 0.51764(18) 0.22637(16) 0.19987(13) 0.0145(4) Uani 1.000000 .
N2 N 0.33867(18) 0.48516(17) 0.33516(13) 0.0164(4) Uani 1.000000 .
N3 N 0.44117(17) 0.22791(16) 0.40094(13) 0.0135(4) Uani 1.000000 .
C1 C 0.6409(2) 0.6246(2) 0.04018(17) 0.0203(5) Uani 1.000000 .
C2 C 0.6036(2) 0.6328(2) 0.14109(17) 0.0207(5) Uani 1.000000 .
C3 C 0.5329(2) 0.7461(2) 0.15417(19) 0.0256(5) Uani 1.000000 .
H3 H 0.5103(2) 0.8146(2) 0.10022(19) 0.0308(7) Uiso 1.000000 R
C4 C 0.4956(3) 0.7597(2) 0.2451(2) 0.0304(6) Uani 1.000000 .
H4 H 0.4459(3) 0.8369(2) 0.2537(2) 0.0365(7) Uiso 1.000000 R
C5 C 0.5307(3) 0.6606(3) 0.3235(2) 0.0307(6) Uani 1.000000 .
H5 H 0.5051(3) 0.6697(3) 0.3861(2) 0.0368(7) Uiso 1.000000 R
C6 C 0.6030(3) 0.5483(2) 0.31087(18) 0.0259(5) Uani 1.000000 .
H6a H 0.6276(3) 0.4810(2) 0.36498(18) 0.0311(7) Uiso 1.000000 R
C7 C 0.6403(2) 0.5324(2) 0.21998(17) 0.0202(5) Uani 1.000000 .
C8 C 0.7287(2) 0.4118(2) 0.20865(18) 0.0207(5) Uani 1.000000 .
H8a H 0.7832(2) 0.3702(2) 0.25813(18) 0.0249(6) Uiso 1.000000 R
H8b H 0.7859(2) 0.4227(2) 0.14452(18) 0.0249(6) Uiso 1.000000 R
C9 C 0.7241(2) 0.2394(2) 0.18611(15) 0.0167(5) Uani 1.000000 .
C10 C 0.8555(2) 0.1960(2) 0.16365(17) 0.0206(5) Uani 1.000000 .
H10 H 0.9049(2) 0.2334(2) 0.17194(17) 0.0247(6) Uiso 1.000000 R
C11 C 0.9176(2) 0.0955(2) 0.12813(18) 0.0237(5) Uani 1.000000 .
H11 H 1.0090(2) 0.0654(2) 0.11345(18) 0.0284(6) Uiso 1.000000 R
C12 C 0.8492(2) 0.0409(2) 0.11451(17) 0.0222(5) Uani 1.000000 .
H12 H 0.8928(2) -0.0266(2) 0.09054(17) 0.0266(6) Uiso 1.000000 R
C13 C 0.7133(2) 0.0848(2) 0.13608(16) 0.0183(5) Uani 1.000000 .
C14 C 0.6373(2) 0.0363(2) 0.11810(16) 0.0201(5) Uani 1.000000 .
H14 H 0.6768(2) -0.0283(2) 0.09076(16) 0.0241(6) Uiso 1.000000 R
C15 C 0.5064(2) 0.0833(2) 0.14046(16) 0.0193(5) Uani 1.000000 .
H15 H 0.4538(2) 0.0530(2) 0.12754(16) 0.0232(6) Uiso 1.000000 R
C16 C 0.4504(2) 0.1770(2) 0.18277(16) 0.0173(5) Uani 1.000000 .
H16 H 0.3593(2) 0.2066(2) 0.20013(16) 0.0207(6) Uiso 1.000000 R
C17 C 0.6496(2) 0.18335(19) 0.17457(15) 0.0150(4) Uani 1.000000 .
C18 C 0.3153(2) 0.5885(2) 0.17303(16) 0.0175(5) Uani 1.000000 .
C19 C 0.2694(2) 0.6948(2) 0.10382(17) 0.0233(5) Uani 1.000000 .
H19 H 0.2839(2) 0.6952(2) 0.03933(17) 0.0279(6) Uiso 1.000000 R
C20 C 0.2006(3) 0.8034(2) 0.12810(19) 0.0288(6) Uani 1.000000 .
H20 H 0.1702(3) 0.8758(2) 0.07899(19) 0.0346(7) Uiso 1.000000 R
C21 C 0.1762(2) 0.8081(2) 0.21982(18) 0.0263(5) Uani 1.000000 .
H21 H 0.1298(2) 0.8826(2) 0.23385(18) 0.0315(7) Uiso 1.000000 R
C22 C 0.2207(2) 0.7010(2) 0.29344(17) 0.0204(5) Uani 1.000000 .
C23 C 0.1995(2) 0.6938(2) 0.39083(18) 0.0224(5) Uani 1.000000 .
H23 H 0.1536(2) 0.7644(2) 0.41059(18) 0.0269(6) Uiso 1.000000 R
C24 C 0.2448(2) 0.5854(2) 0.45655(18) 0.0235(5) Uani 1.000000 .
H24 H 0.2288(2) 0.5798(2) 0.52250(18) 0.0282(6) Uiso 1.000000 R
C25 C 0.3153(2) 0.4819(2) 0.42618(17) 0.0202(5) Uani 1.000000 .
H25 H 0.3474(2) 0.4070(2) 0.47251(17) 0.0242(6) Uiso 1.000000 R
C26 C 0.2910(2) 0.5925(2) 0.26876(16) 0.0160(4) Uani 1.000000 .
C27 C 0.5418(2) 0.1929(2) 0.44057(16) 0.0174(5) Uani 1.000000 .
H27 H 0.6128(2) 0.2194(2) 0.40292(16) 0.0209(6) Uiso 1.000000 R
C28 C 0.5480(2) 0.1183(2) 0.53576(17) 0.0220(5) Uani 1.000000 .
H28 H 0.6205(2) 0.0970(2) 0.56242(17) 0.0264(6) Uiso 1.000000 R
C29 C 0.4483(2) 0.0772(2) 0.58910(16) 0.0220(5) Uani 1.000000 .
H29 H 0.4514(2) 0.0263(2) 0.65344(16) 0.0264(6) Uiso 1.000000 R
C30 C 0.3400(2) 0.1095(2) 0.54958(16) 0.0184(5) Uani 1.000000 .
C31 C 0.2346(2) 0.0668(2) 0.59930(17) 0.0248(5) Uani 1.000000 .
H31 H 0.2351(2) 0.0122(2) 0.66263(17) 0.0298(7) Uiso 1.000000 R
C32 C 0.1329(2) 0.1036(2) 0.55693(19) 0.0256(6) Uani 1.000000 .
H32 H 0.0643(2) 0.0722(2) 0.59043(19) 0.0308(7) Uiso 1.000000 R
C33 C 0.1273(2) 0.1874(2) 0.46413(18) 0.0217(5) Uani 1.000000 .
H33 H 0.0538(2) 0.2145(2) 0.43680(18) 0.0260(6) Uiso 1.000000 R
C34 C 0.2274(2) 0.2295(2) 0.41368(16) 0.0163(5) Uani 1.000000 .
C35 C 0.3384(2) 0.18904(19) 0.45434(15) 0.0142(4) Uani 1.000000 .
C36 C 0.1322(2) 0.3593(2) 0.26891(17) 0.0217(5) Uani 1.000000 .
H36a H 0.1717(2) 0.3703(2) 0.19989(17) 0.0260(6) Uiso 1.000000 R
H36b H 0.0869(2) 0.3004(2) 0.28972(17) 0.0260(6) Uiso 1.000000 R
C37 C 0.0366(2) 0.4781(2) 0.28154(17) 0.0202(5) Uani 1.000000 .
C38 C 0.0208(2) 0.5127(2) 0.36132(17) 0.0241(5) Uani 1.000000 .
H38 H 0.0715(2) 0.4600(2) 0.40898(17) 0.0289(6) Uiso 1.000000 R
C39 C -0.0669(3) 0.6219(2) 0.37236(19) 0.0305(6) Uani 1.000000 .
H39 H -0.0755(3) 0.6432(2) 0.42722(19) 0.0366(7) Uiso 1.000000 R
C40 C -0.1422(3) 0.7003(3) 0.3044(2) 0.0357(7) Uani 1.000000 .
H40 H -0.2038(3) 0.7746(3) 0.3129(2) 0.0428(8) Uiso 1.000000 R
C41 C -0.1266(3) 0.6692(2) 0.2240(2) 0.0328(6) Uani 1.000000 .
H41 H -0.1774(3) 0.7229(2) 0.1765(2) 0.0393(7) Uiso 1.000000 R
C42 C -0.0373(2) 0.5602(2) 0.21186(18) 0.0234(5) Uani 1.000000 .
C43 C -0.0215(2) 0.5306(2) 0.12310(17) 0.0225(5) Uani 1.000000 .
O8 O 0.15175(18) -0.19926(17) 0.59717(14) 0.0324(4) Uani 1.000000 .
H8c H 0.148(3) -0.149(2) 0.5413(8) 0.0486(7) Uiso 1.000000 G
H8d H 0.089(2) -0.164(2) 0.6341(15) 0.0486(7) Uiso 1.000000 G
O9 O 0.7836(2) 0.87657(19) -0.05918(15) 0.0364(5) Uani 1.000000 .
H9a H 0.8502(16) 0.857(3) -0.0370(18) 0.0546(7) Uiso 1.000000 G
H9b H 0.805(3) 0.886(3) -0.1194(5) 0.0546(7) Uiso 1.000000 G
O10 O 0.1309(2) -0.03341(18) 0.40767(13) 0.0368(5) Uani 1.000000 .
O11 O 0.27764(18) 0.0212(2) 0.29292(15) 0.0391(5) Uani 1.000000 .
O12 O 0.08176(19) 0.09367(19) 0.27327(15) 0.0415(5) Uani 1.000000 .
N4 N 0.16492(18) 0.02648(17) 0.32435(14) 0.0191(4) Uani 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
Cu1 O3 2.4723(15) . ?
Cu1 O4 1.9285(15) . ?
Cu1 O5 2.3387(16) . ?
Cu1 N1 2.0487(19) . ?
Cu1 N2 2.0143(19) . ?
Cu1 N3 2.0045(18) . ?
O1 C1 1.231(3) . ?
O2 H2 0.8400 . ?
O2 C1 1.343(3) . ?
O3 C8 1.461(3) . ?
O3 C9 1.372(3) . ?
O4 C18 1.336(3) . ?
O5 C34 1.367(3) . ?
O5 C36 1.451(3) . ?
O6 H6 0.8400 . ?
O6 C43 1.335(3) . ?
O7 C43 1.235(3) . ?
N1 C16 1.327(3) . ?
N1 C17 1.376(3) . ?
N2 C25 1.326(3) . ?
N2 C26 1.366(3) . ?
N3 C27 1.327(3) . ?
N3 C35 1.375(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6a 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C8 1.496(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C9 C10 1.368(3) . ?
C9 C17 1.422(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.414(3) . ?
C13 C14 1.414(3) . ?
C13 C17 1.418(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(3) . ?
C16 H16 0.9500 . ?
C18 C19 1.376(3) . ?
C18 C26 1.426(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.413(3) . ?
C22 C23 1.410(3) . ?
C22 C26 1.416(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(3) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.405(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(3) . ?
C30 C31 1.418(3) . ?
C30 C35 1.419(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(3) . ?
C34 C35 1.432(3) . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.505(3) . ?
C37 C38 1.398(3) . ?
C37 C42 1.398(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 C43 1.494(3) . ?
O8 H8c 0.8500 . ?
O8 H8d 0.8500 . ?
O9 H9a 0.8500 . ?
O9 H9b 0.8500 . ?
O10 N4 1.241(3) . ?
O11 N4 1.226(3) . ?
O12 N4 1.251(3) . ?

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
O4 Cu1 O3 91.40(6) . . ?
O5 Cu1 O3 164.44(6) . . ?
O5 Cu1 O4 96.96(6) . . ?
N1 Cu1 O3 72.18(6) . . ?
N1 Cu1 O4 92.61(7) . . ?
N1 Cu1 O5 94.28(7) . . ?
N2 Cu1 O3 105.96(6) . . ?
N2 Cu1 O4 84.18(7) . . ?
N2 Cu1 O5 87.99(7) . . ?
N2 Cu1 N1 176.28(7) . . ?
N3 Cu1 O3 96.97(6) . . ?
N3 Cu1 O4 171.08(7) . . ?
N3 Cu1 O5 75.61(6) . . ?
N3 Cu1 N1 92.87(7) . . ?
N3 Cu1 N2 90.55(7) . . ?
C1 O2 H2 109.5 . . ?
C8 O3 Cu1 135.53(13) . . ?
C9 O3 Cu1 109.57(12) . . ?
C9 O3 C8 114.77(17) . . ?
C18 O4 Cu1 112.51(13) . . ?
C34 O5 Cu1 111.16(13) . . ?
C36 O5 Cu1 126.18(14) . . ?
C36 O5 C34 122.57(18) . . ?
C43 O6 H6 109.5 . . ?
C16 N1 Cu1 119.94(15) . . ?
C17 N1 Cu1 121.79(15) . . ?
C17 N1 C16 118.08(19) . . ?
C25 N2 Cu1 131.36(16) . . ?
C26 N2 Cu1 109.63(14) . . ?
C26 N2 C25 118.8(2) . . ?
C27 N3 Cu1 121.27(15) . . ?
C35 N3 Cu1 119.10(14) . . ?
C35 N3 C27 119.12(19) . . ?
O2 C1 O1 122.6(2) . . ?
C2 C1 O1 120.9(2) . . ?
C2 C1 O2 116.4(2) . . ?
C3 C2 C1 117.7(2) . . ?
C7 C2 C1 122.3(2) . . ?
C7 C2 C3 119.9(2) . . ?
H3 C3 C2 119.75(15) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.75(16) . . ?
H4 C4 C3 120.08(16) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.08(16) . . ?
H5 C5 C4 120.00(16) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.00(16) . . ?
H6a C6 C5 119.45(16) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6a 119.45(15) . . ?
C6 C7 C2 118.6(2) . . ?
C8 C7 C2 122.2(2) . . ?
C8 C7 C6 119.0(2) . . ?
C7 C8 O3 110.26(18) . . ?
H8a C8 O3 109.60(11) . . ?
H8a C8 C7 109.60(13) . . ?
H8b C8 O3 109.60(11) . . ?
H8b C8 C7 109.60(13) . . ?
H8b C8 H8a 108.1 . . ?
C10 C9 O3 124.5(2) . . ?
C17 C9 O3 115.22(19) . . ?
C17 C9 C10 120.3(2) . . ?
H10 C10 C9 120.00(14) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.00(14) . . ?
H11 C11 C10 119.37(14) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.37(14) . . ?
H12 C12 C11 120.03(14) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.03(14) . . ?
C14 C13 C12 122.4(2) . . ?
C17 C13 C12 119.4(2) . . ?
C17 C13 C14 118.2(2) . . ?
H14 C14 C13 120.36(13) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.36(14) . . ?
H15 C15 C14 120.40(14) . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.40(14) . . ?
C15 C16 N1 123.7(2) . . ?
H16 C16 N1 118.17(13) . . ?
H16 C16 C15 118.17(13) . . ?
C9 C17 N1 119.5(2) . . ?
C13 C17 N1 121.5(2) . . ?
C13 C17 C9 119.0(2) . . ?
C19 C18 O4 124.5(2) . . ?
C26 C18 O4 117.7(2) . . ?
C26 C18 C19 117.7(2) . . ?
H19 C19 C18 119.81(14) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.81(14) . . ?
H20 C20 C19 118.83(14) . . ?
C21 C20 C19 122.3(2) . . ?
C21 C20 H20 118.83(14) . . ?
H21 C21 C20 120.35(14) . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.35(14) . . ?
C23 C22 C21 124.6(2) . . ?
C26 C22 C21 118.3(2) . . ?
C26 C22 C23 117.1(2) . . ?
H23 C23 C22 120.02(14) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.02(14) . . ?
H24 C24 C23 120.21(14) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.21(14) . . ?
C24 C25 N2 122.3(2) . . ?
H25 C25 N2 118.84(13) . . ?
H25 C25 C24 118.84(14) . . ?
C18 C26 N2 115.9(2) . . ?
C22 C26 N2 122.2(2) . . ?
C22 C26 C18 122.0(2) . . ?
H27 C27 N3 118.56(13) . . ?
C28 C27 N3 122.9(2) . . ?
C28 C27 H27 118.56(14) . . ?
H28 C28 C27 120.59(14) . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.59(14) . . ?
H29 C29 C28 119.71(14) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.71(13) . . ?
C31 C30 C29 123.9(2) . . ?
C35 C30 C29 117.3(2) . . ?
C35 C30 C31 118.8(2) . . ?
H31 C31 C30 119.79(14) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.79(14) . . ?
H32 C32 C31 119.37(14) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.37(14) . . ?
H33 C33 C32 120.02(14) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.02(14) . . ?
C33 C34 O5 125.5(2) . . ?
C35 C34 O5 114.17(19) . . ?
C35 C34 C33 120.4(2) . . ?
C30 C35 N3 121.2(2) . . ?
C34 C35 N3 119.74(19) . . ?
C34 C35 C30 119.0(2) . . ?
H36a C36 O5 109.26(12) . . ?
H36b C36 O5 109.26(12) . . ?
H36b C36 H36a 107.9 . . ?
C37 C36 O5 111.79(19) . . ?
C37 C36 H36a 109.26(13) . . ?
C37 C36 H36b 109.26(13) . . ?
C38 C37 C36 121.7(2) . . ?
C42 C37 C36 121.0(2) . . ?
C42 C37 C38 117.2(2) . . ?
H38 C38 C37 119.29(15) . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.29(16) . . ?
H39 C39 C38 119.68(16) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.68(16) . . ?
H40 C40 C39 120.47(16) . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.47(17) . . ?
H41 C41 C40 119.73(17) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.73(16) . . ?
C41 C42 C37 121.0(2) . . ?
C43 C42 C37 119.9(2) . . ?
C43 C42 C41 119.1(2) . . ?
O7 C43 O6 123.8(2) . . ?
C42 C43 O6 116.2(2) . . ?
C42 C43 O7 119.9(2) . . ?
H8d O8 H8c 104.5 . . ?
H9b O9 H9a 109.5 . . ?
O11 N4 O10 120.7(2) . . ?
O12 N4 O10 118.8(2) . . ?
O12 N4 O11 120.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
