# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_24aprc
_database_code_depnum_ccdc_archive 'CCDC 1916426'
loop_
_audit_author_name
_audit_author_address
'farukh Arjmand'
;aligarh Muslim University
India
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H24 Cu N4, 2(C15 H14 N O2), 3(H2 O)'
_chemical_formula_sum            'C42 H58 Cu N6 O7'
_chemical_formula_weight         822.51
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.6603(4)
_cell_length_b                   30.6640(17)
_cell_length_c                   17.5010(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.996(2)
_cell_angle_gamma                90
_cell_volume                     4110.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.17
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.9488.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3291
_exptl_crystal_description       block
_exptl_crystal_F_000             1750.0896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65619
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_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              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6372
_reflns_number_total             7222
_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         1.8641
_refine_diff_density_min         -0.9270
_refine_diff_density_rms         0.1143
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.7492
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.0594
_refine_ls_shift/su_max          0.0234
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+22.6845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1493
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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 Ternary CH refined with riding coordinates:
 C12(H12), C7(H7)
2.c Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b), N1(H1a,H1b), N2(H2a,H2b), C11(H11a,H11b), C8(H8a,H8b), C9(H9a,
 H9b), C5(H5a,H5b), C10(H10a,H10b), C2(H2c,H2d), N4(H4a,H4b)
2.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C15(H15), C30(H30), C21(H21), C37(H37), C18(H18), C16(H16),
 C22(H22), C31(H31), C36(H36), C33(H33), C23(H23), C38(H38), C32(H32), C17(H17),
  C3(H3), C4(H4)
2.e Idealised Me refined as rotating group:
 C41(H41a,H41b,H41c), C26(H26a,H26b,H26c), C42(H42a,H42b,H42c), C27(H27a,H27b,
 H27c)
;
_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 1.13887(6) 0.411320(15) 0.59564(3) 0.01646(14) Uani 1.000000 .
O2 O 0.6271(4) 0.35342(9) 0.65810(17) 0.0250(7) Uani 1.000000 .
N3 N 1.2720(5) 0.39461(11) 0.69173(19) 0.0202(7) Uani 1.000000 .
H3a H 1.2122(5) 0.37360(11) 0.71816(19) 0.0242(9) Uiso 1.000000 R
H3b H 1.3802(5) 0.38376(11) 0.67986(19) 0.0242(9) Uiso 1.000000 R
O1 O 0.4754(4) 0.33297(10) 0.55412(18) 0.0302(7) Uani 1.000000 .
C29 C 0.7447(5) 0.58648(13) 0.7233(2) 0.0194(8) Uani 1.000000 .
N5 N 0.8901(5) 0.30251(12) 0.7026(2) 0.0281(9) Uani 1.000000 .
H5 H 0.8396(5) 0.32829(12) 0.7022(2) 0.0337(10) Uiso 1.000000 R
N1 N 1.0981(5) 0.34885(11) 0.56394(19) 0.0245(8) Uani 1.000000 .
H1a H 1.2031(5) 0.33533(11) 0.55533(19) 0.0294(10) Uiso 1.000000 R
H1b H 1.0424(5) 0.33401(11) 0.60216(19) 0.0294(10) Uiso 1.000000 R
N4 N 1.1977(5) 0.47308(11) 0.62547(19) 0.0208(7) Uani 1.000000 .
N6 N 0.9418(5) 0.56151(12) 0.8242(2) 0.0261(8) Uani 1.000000 .
H6 H 0.9453(5) 0.53576(12) 0.8021(2) 0.0313(10) Uiso 1.000000 R
N2 N 1.0140(5) 0.42518(11) 0.4971(2) 0.0220(8) Uani 1.000000 .
H2a H 0.9091(5) 0.43848(11) 0.5068(2) 0.0264(9) Uiso 1.000000 R
H2b H 1.0802(5) 0.44397(11) 0.4686(2) 0.0264(9) Uiso 1.000000 R
C14 C 0.6699(5) 0.28140(14) 0.6081(2) 0.0219(9) Uani 1.000000 .
C19 C 0.8164(5) 0.27091(14) 0.6554(2) 0.0221(9) Uani 1.000000 .
C25 C 1.0245(6) 0.30991(14) 0.8283(3) 0.0258(10) Uani 1.000000 .
C34 C 0.8278(5) 0.59229(13) 0.7954(2) 0.0197(8) Uani 1.000000 .
C15 C 0.6007(5) 0.24959(14) 0.5597(3) 0.0239(9) Uani 1.000000 .
H15 H 0.5039(5) 0.25673(14) 0.5274(3) 0.0287(11) Uiso 1.000000 R
C30 C 0.6301(5) 0.61891(14) 0.6974(2) 0.0236(9) Uani 1.000000 .
H30 H 0.5734(5) 0.61522(14) 0.6492(2) 0.0283(11) Uiso 1.000000 R
C20 C 1.0383(6) 0.29756(13) 0.7514(3) 0.0247(9) Uani 1.000000 .
C21 C 1.1972(6) 0.28277(14) 0.7229(3) 0.0256(10) Uani 1.000000 .
H21 H 1.2052(6) 0.27410(14) 0.6710(3) 0.0307(11) Uiso 1.000000 R
C37 C 1.3345(6) 0.59225(15) 0.9377(3) 0.0294(10) Uani 1.000000 .
H37 H 1.4502(6) 0.60210(15) 0.9294(3) 0.0353(12) Uiso 1.000000 R
C24 C 1.1739(6) 0.30818(15) 0.8758(3) 0.0296(10) Uani 1.000000 .
C18 C 0.8818(6) 0.22839(14) 0.6530(3) 0.0267(10) Uani 1.000000 .
H18 H 0.9786(6) 0.22063(14) 0.6848(3) 0.0321(12) Uiso 1.000000 R
C16 C 0.6686(6) 0.20802(15) 0.5574(3) 0.0320(11) Uani 1.000000 .
H16 H 0.6205(6) 0.18686(15) 0.5234(3) 0.0384(13) Uiso 1.000000 R
C41 C 0.8117(6) 0.54660(16) 0.9764(3) 0.0324(11) Uani 1.000000 .
H41a H 0.7511(15) 0.5420(10) 0.9273(3) 0.0487(16) Uiso 1.000000 GR
H41b H 0.8164(6) 0.5191(6) 1.0048(17) 0.0487(16) Uiso 1.000000 GR
H41c H 0.7487(15) 0.5684(5) 1.0062(16) 0.0487(16) Uiso 1.000000 GR
C22 C 1.3428(6) 0.28082(15) 0.7708(3) 0.0284(10) Uani 1.000000 .
H22 H 1.4509(6) 0.27073(15) 0.7517(3) 0.0341(12) Uiso 1.000000 R
C31 C 0.5960(6) 0.65601(14) 0.7389(3) 0.0278(10) Uani 1.000000 .
H31 H 0.5178(6) 0.67752(14) 0.7194(3) 0.0334(12) Uiso 1.000000 R
C35 C 1.0543(6) 0.56953(14) 0.8884(2) 0.0225(9) Uani 1.000000 .
C36 C 1.2219(6) 0.58434(14) 0.8762(3) 0.0278(10) Uani 1.000000 .
H36 H 1.2603(6) 0.58914(14) 0.8255(3) 0.0333(12) Uiso 1.000000 R
C33 C 0.7915(5) 0.63011(14) 0.8375(2) 0.0222(9) Uani 1.000000 .
H33 H 0.8462(5) 0.63420(14) 0.8861(2) 0.0267(11) Uiso 1.000000 R
C11 C 1.3641(6) 0.51374(14) 0.7279(2) 0.0241(9) Uani 1.000000 .
H11a H 1.2514(6) 0.52553(14) 0.7455(2) 0.0289(11) Uiso 1.000000 R
H11b H 1.4141(6) 0.53492(14) 0.6916(2) 0.0289(11) Uiso 1.000000 R
C23 C 1.3309(6) 0.29353(15) 0.8461(3) 0.0307(10) Uani 1.000000 .
H23 H 1.4317(6) 0.29226(15) 0.8784(3) 0.0369(13) Uiso 1.000000 R
C38 C 1.2766(6) 0.58565(14) 1.0108(3) 0.0278(10) Uani 1.000000 .
H38 H 1.3531(6) 0.59153(14) 1.0528(3) 0.0334(12) Uiso 1.000000 R
C39 C 1.1092(6) 0.57062(14) 1.0246(2) 0.0272(10) Uani 1.000000 .
C13 C 0.5851(5) 0.32587(13) 0.6071(2) 0.0216(9) Uani 1.000000 .
C26 C 0.8500(6) 0.32395(18) 0.8578(3) 0.0381(12) Uani 1.000000 .
H26a H 0.814(2) 0.3512(6) 0.8328(15) 0.0571(18) Uiso 1.000000 GR
H26b H 0.7631(12) 0.3013(5) 0.8466(18) 0.0571(18) Uiso 1.000000 GR
H26c H 0.8589(13) 0.3285(11) 0.9131(4) 0.0571(18) Uiso 1.000000 GR
C42 C 1.0513(7) 0.56258(17) 1.1052(3) 0.0375(12) Uani 1.000000 .
H42a H 1.1463(17) 0.5701(11) 1.1410(3) 0.0563(18) Uiso 1.000000 GR
H42b H 0.949(3) 0.5806(9) 1.1157(7) 0.0563(18) Uiso 1.000000 GR
H42c H 1.021(4) 0.5317(3) 1.1112(6) 0.0563(18) Uiso 1.000000 GR
C32 C 0.6780(6) 0.66140(14) 0.8096(3) 0.0260(10) Uani 1.000000 .
H32 H 0.6558(6) 0.68680(14) 0.8389(3) 0.0313(11) Uiso 1.000000 R
C40 C 0.9955(6) 0.56251(14) 0.9625(3) 0.0263(10) Uani 1.000000 .
C17 C 0.8078(6) 0.19757(15) 0.6052(3) 0.0318(11) Uani 1.000000 .
H17 H 0.8531(6) 0.16874(15) 0.6051(3) 0.0382(13) Uiso 1.000000 R
C8 C 1.4224(7) 0.42967(15) 0.8052(3) 0.0383(13) Uani 1.000000 .
H8a H 1.5382(7) 0.42147(15) 0.7854(3) 0.0460(15) Uiso 1.000000 R
H8b H 1.3834(7) 0.40640(15) 0.8402(3) 0.0460(15) Uiso 1.000000 R
C9 C 1.4352(8) 0.47339(19) 0.8482(3) 0.0462(14) Uani 1.000000 .
H9a H 1.3204(8) 0.48064(19) 0.8700(3) 0.0554(16) Uiso 1.000000 R
H9b H 1.5210(8) 0.47076(19) 0.8910(3) 0.0554(16) Uiso 1.000000 R
C5 C 0.8707(6) 0.38785(15) 0.3837(3) 0.0308(11) Uani 1.000000 .
H5a H 0.7532(6) 0.39823(15) 0.3977(3) 0.0369(13) Uiso 1.000000 R
H5b H 0.9215(6) 0.40952(15) 0.3485(3) 0.0369(13) Uiso 1.000000 R
C10 C 1.4891(7) 0.50834(16) 0.7967(3) 0.0397(13) Uani 1.000000 .
H10a H 1.6077(7) 0.50193(16) 0.7781(3) 0.0477(15) Uiso 1.000000 R
H10b H 1.4947(7) 0.53612(16) 0.8255(3) 0.0477(15) Uiso 1.000000 R
C12 C 1.3332(8) 0.47124(16) 0.6879(3) 0.0452(14) Uani 1.000000 .
H12 H 1.4454(8) 0.46340(16) 0.6631(3) 0.0543(17) Uiso 1.000000 R
C2 C 0.9794(7) 0.30471(15) 0.4534(3) 0.0368(12) Uani 1.000000 .
H2c H 0.9283(7) 0.28281(15) 0.4880(3) 0.0442(15) Uiso 1.000000 R
H2d H 1.0985(7) 0.29493(15) 0.4404(3) 0.0442(15) Uiso 1.000000 R
C27 C 1.1669(7) 0.32107(19) 0.9588(3) 0.0456(14) Uani 1.000000 .
H27a H 1.118(5) 0.3505(5) 0.9629(3) 0.068(2) Uiso 1.000000 GR
H27b H 1.093(4) 0.3005(8) 0.9862(5) 0.068(2) Uiso 1.000000 GR
H27c H 1.2850(10) 0.3206(12) 0.9811(6) 0.068(2) Uiso 1.000000 GR
C7 C 1.2903(8) 0.43479(16) 0.7384(3) 0.0449(14) Uani 1.000000 .
H7 H 1.1738(8) 0.44108(16) 0.7608(3) 0.0539(17) Uiso 1.000000 R
C3 C 0.8677(16) 0.3081(2) 0.3805(4) 0.130(5) Uani 1.000000 .
H3 H 0.8073(16) 0.2830(2) 0.3621(4) 0.156(6) Uiso 1.000000 R
C6 C 0.9841(12) 0.38469(18) 0.4547(4) 0.098(4) Uani 1.000000 .
C1 C 0.9895(14) 0.34843(18) 0.4935(4) 0.105(4) Uani 1.000000 .
C4 C 0.8542(13) 0.3447(2) 0.3434(5) 0.101(4) Uani 1.000000 .
H4 H 0.8334(13) 0.3441(2) 0.2897(5) 0.121(4) Uiso 1.000000 R
O5 O 0.8813(4) 0.51802(9) 0.69518(16) 0.0231(6) Uani 1.000000 .
O6 O 0.7007(4) 0.54686(10) 0.60857(16) 0.0270(7) Uani 1.000000 .
C28 C 0.7786(5) 0.54759(13) 0.6729(2) 0.0194(9) Uani 1.000000 .
O1w O 0.7052(4) 0.47728(9) 0.51445(17) 0.0219(6) Uani 1.000000 .
H1wa H 0.703(5) 0.4974(10) 0.5494(19) 0.0329(9) Uiso 1.000000 G
H1wb H 0.616(4) 0.4609(11) 0.524(2) 0.0329(9) Uiso 1.000000 G
O2w O 1.4331(4) 0.41797(9) 0.52245(16) 0.0224(6) Uani 1.000000 .
H2wa H 1.458(6) 0.3903(4) 0.526(2) 0.0335(9) Uiso 1.000000 G
H2wb H 1.397(6) 0.4214(12) 0.4754(9) 0.0335(9) Uiso 1.000000 G
O3w O 0.8739(4) 0.42063(10) 0.67768(19) 0.0278(7) Uani 1.000000 .
H3wa H 0.784(3) 0.4048(10) 0.665(3) 0.0417(10) Uiso 1.000000 G
H3wb H 0.846(5) 0.4481(3) 0.675(3) 0.0417(10) Uiso 1.000000 G
H4a H 1.2399(5) 0.48804(11) 0.58413(19) 0.0249(9) Uiso 1.000000 R
H4b H 1.0995(5) 0.48720(11) 0.64226(19) 0.0249(9) Uiso 1.000000 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 N3 2.018(3) . ?
Cu1 N1 2.017(3) . ?
Cu1 N4 2.014(3) . ?
Cu1 N2 2.004(3) . ?
O2 C13 1.266(5) . ?
N3 C7 1.483(6) . ?
O1 C13 1.260(5) . ?
C29 C34 1.414(6) . ?
C29 C30 1.396(6) . ?
C29 C28 1.508(6) . ?
N5 C19 1.387(6) . ?
N5 C20 1.417(5) . ?
N1 C1 1.475(6) . ?
N4 C12 1.495(6) . ?
N6 C34 1.376(5) . ?
N6 C35 1.426(5) . ?
N2 C6 1.462(6) . ?
C14 C19 1.420(6) . ?
C14 C15 1.391(6) . ?
C14 C13 1.510(6) . ?
C19 C18 1.397(6) . ?
C25 C20 1.403(6) . ?
C25 C24 1.404(6) . ?
C25 C26 1.504(6) . ?
C34 C33 1.405(6) . ?
C15 C16 1.378(6) . ?
C30 C31 1.377(6) . ?
C20 C21 1.399(6) . ?
C21 C22 1.384(6) . ?
C37 C36 1.389(6) . ?
C37 C38 1.376(7) . ?
C24 C23 1.393(7) . ?
C24 C27 1.506(7) . ?
C18 C17 1.378(6) . ?
C16 C17 1.382(7) . ?
C41 C40 1.513(6) . ?
C22 C23 1.380(7) . ?
C31 C32 1.388(6) . ?
C35 C36 1.382(6) . ?
C35 C40 1.397(6) . ?
C33 C32 1.379(6) . ?
C11 C10 1.534(6) . ?
C11 C12 1.496(6) . ?
C38 C39 1.388(7) . ?
C39 C42 1.506(6) . ?
C39 C40 1.403(6) . ?
C8 C9 1.540(7) . ?
C8 C7 1.541(6) . ?
C9 C10 1.464(7) . ?
C5 C6 1.507(6) . ?
C5 C4 1.505(7) . ?
C12 C7 1.465(7) . ?
C2 C3 1.526(8) . ?
C2 C1 1.515(7) . ?
C3 C4 1.301(9) . ?
C6 C1 1.303(9) . ?
O5 C28 1.258(5) . ?
O6 C28 1.265(5) . ?

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
N1 Cu1 N3 93.53(13) . . ?
N4 Cu1 N3 85.13(13) . . ?
N4 Cu1 N1 175.91(15) . . ?
N2 Cu1 N3 176.69(14) . . ?
N2 Cu1 N1 83.99(13) . . ?
N2 Cu1 N4 97.19(13) . . ?
C7 N3 Cu1 106.8(3) . . ?
C30 C29 C34 118.1(4) . . ?
C28 C29 C34 122.8(4) . . ?
C28 C29 C30 119.1(4) . . ?
C20 N5 C19 126.7(4) . . ?
C1 N1 Cu1 108.7(3) . . ?
C12 N4 Cu1 107.7(3) . . ?
C35 N6 C34 122.8(4) . . ?
C6 N2 Cu1 108.9(3) . . ?
C15 C14 C19 119.0(4) . . ?
C13 C14 C19 123.1(4) . . ?
C13 C14 C15 117.8(4) . . ?
C14 C19 N5 119.9(4) . . ?
C18 C19 N5 121.8(4) . . ?
C18 C19 C14 118.3(4) . . ?
C24 C25 C20 118.9(4) . . ?
C26 C25 C20 119.2(4) . . ?
C26 C25 C24 121.8(4) . . ?
N6 C34 C29 120.9(4) . . ?
C33 C34 C29 118.8(4) . . ?
C33 C34 N6 120.2(4) . . ?
C16 C15 C14 121.8(4) . . ?
C31 C30 C29 122.8(4) . . ?
C25 C20 N5 118.4(4) . . ?
C21 C20 N5 120.9(4) . . ?
C21 C20 C25 120.6(4) . . ?
C22 C21 C20 119.7(4) . . ?
C38 C37 C36 119.3(4) . . ?
C23 C24 C25 119.4(4) . . ?
C27 C24 C25 121.3(4) . . ?
C27 C24 C23 119.3(4) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C16 C15 118.9(4) . . ?
C23 C22 C21 120.0(4) . . ?
C32 C31 C30 118.8(4) . . ?
C36 C35 N6 119.0(4) . . ?
C40 C35 N6 120.3(4) . . ?
C40 C35 C36 120.7(4) . . ?
C35 C36 C37 120.2(4) . . ?
C32 C33 C34 121.2(4) . . ?
C12 C11 C10 111.4(4) . . ?
C22 C23 C24 121.3(4) . . ?
C39 C38 C37 121.6(4) . . ?
C42 C39 C38 120.4(4) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 C42 120.5(4) . . ?
O1 C13 O2 124.2(4) . . ?
C14 C13 O2 119.4(4) . . ?
C14 C13 O1 116.5(4) . . ?
C33 C32 C31 120.4(4) . . ?
C35 C40 C41 121.0(4) . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 C35 119.0(4) . . ?
C16 C17 C18 120.9(4) . . ?
C7 C8 C9 108.5(4) . . ?
C10 C9 C8 110.6(5) . . ?
C4 C5 C6 111.9(4) . . ?
C9 C10 C11 112.5(4) . . ?
C11 C12 N4 114.3(4) . . ?
C7 C12 N4 108.0(4) . . ?
C7 C12 C11 114.7(4) . . ?
C1 C2 C3 110.5(5) . . ?
C8 C7 N3 112.8(4) . . ?
C12 C7 N3 108.8(4) . . ?
C12 C7 C8 112.6(4) . . ?
C4 C3 C2 121.0(6) . . ?
C5 C6 N2 116.5(4) . . ?
C1 C6 N2 117.2(6) . . ?
C1 C6 C5 119.8(6) . . ?
C2 C1 N1 114.7(5) . . ?
C6 C1 N1 116.1(5) . . ?
C6 C1 C2 120.9(6) . . ?
C3 C4 C5 121.3(6) . . ?
O5 C28 C29 120.1(3) . . ?
O6 C28 C29 116.8(4) . . ?
O6 C28 O5 123.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
