# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_mo_cul2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2pmykv
_database_code_depnum_ccdc_archive 'CCDC 2491828'
loop_
_audit_author_name
_audit_author_address
'RACHANA CHOUDHARY'
;Shiv Nadar institution of eminence
India
;
_audit_update_record             
;
2025-09-27 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H18 Cu N4 O2'
_chemical_formula_sum            'C27 H18 Cu N4 O2'
_chemical_formula_weight         494.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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'

_cell_length_a                   18.9830(12)
_cell_length_b                   10.4621(7)
_cell_length_c                   22.4265(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.076(2)
_cell_angle_gamma                90.00
_cell_volume                     4234.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80159
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Prospector APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4457
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.1184
_refine_ls_restrained_S_all      3.698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.88672(5) 0.26798(10) 0.20546(4) 0.0599(3) Uani 1 1 d . . .
Cu02 Cu 0.60927(5) 0.42902(11) 0.27565(4) 0.0635(4) Uani 1 1 d . . .
O003 O 1.0108(3) 0.5823(6) 0.2759(2) 0.0707(17) Uani 1 1 d . . .
N004 N 0.9648(3) 0.3956(6) 0.2258(3) 0.0475(17) Uani 1 1 d . . .
N005 N 0.8939(4) 0.2884(6) 0.1182(3) 0.0499(17) Uani 1 1 d . . .
N006 N 0.8513(3) 0.2922(6) 0.2771(3) 0.0528(18) Uani 1 1 d . . .
O007 O 0.8478(3) 0.4058(6) 0.3643(3) 0.088(2) Uani 1 1 d . . .
N008 N 0.8167(3) 0.1212(6) 0.1880(3) 0.0565(18) Uani 1 1 d . . .
N009 N 0.6849(3) 0.5639(7) 0.2793(3) 0.0570(18) Uani 1 1 d . . .
N00A N 0.6300(4) 0.4093(6) 0.3684(3) 0.0534(18) Uani 1 1 d . . .
N00B N 0.6241(3) 0.3923(7) 0.1954(3) 0.0568(18) Uani 1 1 d . . .
O00C O 0.4727(3) 0.1179(6) 0.2327(3) 0.082(2) Uani 1 1 d . . .
N00D N 0.5316(3) 0.3039(7) 0.2715(3) 0.062(2) Uani 1 1 d . . .
O00E O 0.6141(3) 0.2468(6) 0.1154(3) 0.100(2) Uani 1 1 d . . .
C00F C 0.9579(4) 0.3489(7) 0.1195(3) 0.049(2) Uani 1 1 d . . .
C00G C 0.9976(4) 0.4095(7) 0.1784(3) 0.047(2) Uani 1 1 d . . .
C00H C 0.6860(4) 0.4530(8) 0.1875(3) 0.053(2) Uani 1 1 d . . .
C00I C 0.7169(4) 0.5470(8) 0.2327(4) 0.051(2) Uani 1 1 d . . .
C00J C 0.5741(5) 0.3461(8) 0.3811(4) 0.056(2) Uani 1 1 d . . .
C00K C 0.9844(5) 0.3570(8) 0.0674(4) 0.058(2) Uani 1 1 d . . .
C00L C 1.0106(4) 0.3940(9) 0.3808(3) 0.056(2) Uani 1 1 d . . .
C00M C 0.7732(4) 0.1208(8) 0.2261(4) 0.054(2) Uani 1 1 d . . .
C00N C 0.7897(4) 0.2145(8) 0.2743(4) 0.056(2) Uani 1 1 d . . .
C00O C 0.9767(4) 0.4801(9) 0.2722(4) 0.053(2) Uani 1 1 d . . .
C00P C 0.5181(4) 0.2921(8) 0.3300(4) 0.057(2) Uani 1 1 d . . .
C00Q C 1.0609(4) 0.4733(8) 0.1808(3) 0.057(2) Uani 1 1 d . . .
H00Q H 1.0879 0.5136 0.2178 0.069 Uiso 1 1 calc R . .
C00R C 0.9481(4) 0.4561(8) 0.3279(3) 0.059(2) Uani 1 1 d . . .
H00R H 0.9404 0.5408 0.3435 0.071 Uiso 1 1 calc R . .
C00S C 0.7161(4) 0.4402(8) 0.1391(3) 0.064(2) Uani 1 1 d . . .
H00S H 0.6965 0.3815 0.1070 0.077 Uiso 1 1 calc R . .
C00T C 0.6876(4) 0.4474(8) 0.4152(4) 0.062(2) Uani 1 1 d . . .
H00T H 0.7280 0.4831 0.4063 0.075 Uiso 1 1 calc R . .
C00U C 0.8756(4) 0.3789(9) 0.3222(4) 0.066(3) Uani 1 1 d . . .
C00V C 1.0377(5) 0.2748(9) 0.3735(4) 0.066(3) Uani 1 1 d . . .
H00V H 1.0181 0.2288 0.3366 0.079 Uiso 1 1 calc R . .
C00W C 1.0863(4) 0.4791(8) 0.1283(4) 0.064(2) Uani 1 1 d . . .
H00W H 1.1294 0.5243 0.1313 0.077 Uiso 1 1 calc R . .
C00X C 0.8509(5) 0.2453(7) 0.0634(4) 0.064(2) Uani 1 1 d . . .
H00X H 0.8053 0.2099 0.0613 0.076 Uiso 1 1 calc R . .
C00Y C 0.5725(5) 0.3308(8) 0.4447(4) 0.068(3) Uani 1 1 d . . .
C00Z C 0.8711(5) 0.2506(8) 0.0082(4) 0.070(3) Uani 1 1 d . . .
H00Z H 0.8401 0.2192 -0.0297 0.084 Uiso 1 1 calc R . .
C010 C 0.7774(5) 0.6252(9) 0.2321(4) 0.067(3) Uani 1 1 d . . .
C011 C 1.0497(5) 0.4207(8) 0.0735(4) 0.071(3) Uani 1 1 d . . .
H011 H 1.0688 0.4236 0.0400 0.085 Uiso 1 1 calc R . .
C012 C 0.9379(5) 0.3034(9) 0.0126(4) 0.073(3) Uani 1 1 d . . .
H012 H 0.9533 0.3038 -0.0230 0.088 Uiso 1 1 calc R . .
C013 C 0.8104(5) 0.0260(8) 0.1473(4) 0.060(2) Uani 1 1 d . . .
H013 H 0.8428 0.0237 0.1236 0.073 Uiso 1 1 calc R . .
C014 C 0.6895(5) 0.4357(8) 0.4780(4) 0.073(3) Uani 1 1 d . . .
H014 H 0.7310 0.4640 0.5097 0.087 Uiso 1 1 calc R . .
C015 C 1.0400(5) 0.4597(9) 0.4370(4) 0.072(3) Uani 1 1 d . . .
H015 H 1.0213 0.5398 0.4419 0.087 Uiso 1 1 calc R . .
C016 C 1.0949(5) 0.2251(9) 0.4227(4) 0.074(3) Uani 1 1 d . . .
H016 H 1.1137 0.1450 0.4178 0.088 Uiso 1 1 calc R . .
C017 C 0.7065(5) 0.6555(9) 0.3209(4) 0.066(3) Uani 1 1 d . . .
H017 H 0.6816 0.6671 0.3503 0.079 Uiso 1 1 calc R . .
C018 C 0.4618(5) 0.2281(8) 0.3418(4) 0.069(3) Uani 1 1 d . . .
H018 H 0.4258 0.1896 0.3087 0.082 Uiso 1 1 calc R . .
C019 C 0.5928(5) 0.2929(9) 0.1581(4) 0.070(3) Uani 1 1 d . . .
C01A C 0.7466(5) 0.2161(8) 0.3136(4) 0.069(3) Uani 1 1 d . . .
H01A H 0.7554 0.2769 0.3453 0.083 Uiso 1 1 calc R . .
C01B C 0.4554(5) 0.2955(11) 0.1188(4) 0.072(3) Uani 1 1 d . . .
C01C C 0.7180(5) 0.0286(9) 0.2188(5) 0.070(3) Uani 1 1 d . . .
C01D C 0.8067(5) 0.6010(9) 0.1822(4) 0.072(3) Uani 1 1 d . . .
H01D H 0.8483 0.6461 0.1805 0.087 Uiso 1 1 calc R . .
C01E C 0.5228(5) 0.2275(9) 0.1647(4) 0.070(3) Uani 1 1 d . . .
H01E H 0.5229 0.1401 0.1489 0.084 Uiso 1 1 calc R . .
C01F C 0.7570(5) -0.0712(9) 0.1387(4) 0.078(3) Uani 1 1 d . . .
H01F H 0.7543 -0.1383 0.1109 0.093 Uiso 1 1 calc R . .
C01G C 0.7769(5) 0.5172(10) 0.1389(4) 0.079(3) Uani 1 1 d . . .
H01G H 0.7967 0.5077 0.1061 0.094 Uiso 1 1 calc R . .
C01H C 0.4090(6) 0.2263(10) 0.0686(5) 0.090(3) Uani 1 1 d . . .
H01H H 0.4183 0.1400 0.0645 0.108 Uiso 1 1 calc R . .
C01I C 0.5062(5) 0.2166(11) 0.2268(4) 0.081(3) Uani 1 1 d . . .
C01J C 1.1248(5) 0.2883(11) 0.4780(4) 0.082(3) Uani 1 1 d . . .
H01J H 1.1633 0.2520 0.5098 0.099 Uiso 1 1 calc R . .
C01K C 0.8015(5) 0.7135(9) 0.2791(5) 0.077(3) Uani 1 1 d . . .
H01K H 0.8441 0.7597 0.2813 0.093 Uiso 1 1 calc R . .
C01L C 0.7101(5) -0.0621(9) 0.1728(5) 0.081(3) Uani 1 1 d . . .
H01L H 0.6708 -0.1194 0.1650 0.097 Uiso 1 1 calc R . .
C01M C 0.4566(5) 0.2184(9) 0.4033(4) 0.087(3) Uani 1 1 d . . .
H01M H 0.4153 0.1797 0.4094 0.104 Uiso 1 1 calc R . .
C01N C 0.6322(6) 0.3839(9) 0.4934(4) 0.082(3) Uani 1 1 d . . .
H01N H 0.6318 0.3830 0.5347 0.099 Uiso 1 1 calc R . .
C01O C 0.6728(5) 0.0346(10) 0.2583(5) 0.082(3) Uani 1 1 d . . .
H01O H 0.6331 -0.0212 0.2525 0.098 Uiso 1 1 calc R . .
C01P C 1.0970(6) 0.4074(11) 0.4860(4) 0.087(3) Uani 1 1 d . . .
H01P H 1.1161 0.4516 0.5235 0.104 Uiso 1 1 calc R . .
C01Q C 0.5107(6) 0.2643(10) 0.4531(5) 0.091(3) Uani 1 1 d . . .
H01Q H 0.5076 0.2525 0.4933 0.110 Uiso 1 1 calc R . .
C01R C 0.7670(6) 0.7377(9) 0.3226(4) 0.085(3) Uani 1 1 d . . .
H01R H 0.7819 0.8035 0.3517 0.102 Uiso 1 1 calc R . .
C01S C 0.6886(5) 0.1250(10) 0.3060(5) 0.087(3) Uani 1 1 d . . .
H01S H 0.6607 0.1263 0.3336 0.104 Uiso 1 1 calc R . .
C01T C 0.4409(7) 0.4213(12) 0.1228(5) 0.107(4) Uani 1 1 d . . .
H01T H 0.4702 0.4701 0.1560 0.129 Uiso 1 1 calc R . .
C01U C 0.3478(7) 0.2860(15) 0.0238(5) 0.117(5) Uani 1 1 d . . .
H01U H 0.3160 0.2389 -0.0088 0.140 Uiso 1 1 calc R . .
C01V C 0.3823(7) 0.4767(12) 0.0774(6) 0.119(4) Uani 1 1 d . . .
H01V H 0.3748 0.5639 0.0810 0.143 Uiso 1 1 calc R . .
C01W C 0.3364(7) 0.4168(16) 0.0296(6) 0.131(5) Uani 1 1 d . . .
H01W H 0.2977 0.4596 0.0007 0.157 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N004 1.941(6) . ?
Cu01 N005 2.014(6) . ?
Cu01 N006 1.940(6) . ?
Cu01 N008 1.989(6) . ?
Cu02 N009 1.997(7) . ?
Cu02 N00A 2.005(6) . ?
Cu02 N00B 1.944(6) . ?
Cu02 N00D 1.952(6) . ?
O003 C00O 1.240(8) . ?
N004 C00G 1.397(8) . ?
N004 C00O 1.331(9) . ?
N005 C00F 1.363(8) . ?
N005 C00X 1.326(8) . ?
N006 C00N 1.409(9) . ?
N006 C00U 1.330(10) . ?
O007 C00U 1.250(8) . ?
N008 C00M 1.360(8) . ?
N008 C013 1.331(9) . ?
N009 C00I 1.373(8) . ?
N009 C017 1.312(9) . ?
N00A C00J 1.353(9) . ?
N00A C00T 1.320(9) . ?
N00B C00H 1.394(8) . ?
N00B C019 1.352(9) . ?
O00C C01I 1.241(10) . ?
N00D C00P 1.417(9) . ?
N00D C01I 1.331(10) . ?
O00E C019 1.247(9) . ?
C00F C00G 1.448(9) . ?
C00F C00K 1.410(9) . ?
C00G C00Q 1.361(9) . ?
C00H C00I 1.403(10) . ?
C00H C00S 1.383(9) . ?
C00I C010 1.413(10) . ?
C00J C00P 1.418(10) . ?
C00J C00Y 1.444(10) . ?
C00K C011 1.377(10) . ?
C00K C012 1.390(10) . ?
C00L C00R 1.538(10) . ?
C00L C00V 1.378(10) . ?
C00L C015 1.391(10) . ?
C00M C00N 1.421(10) . ?
C00M C01C 1.396(10) . ?
C00N C01A 1.377(10) . ?
C00O C00R 1.529(9) . ?
C00P C018 1.355(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.404(9) . ?
C00R H00R 0.9800 . ?
C00R C00U 1.566(10) . ?
C00S H00S 0.9300 . ?
C00S C01G 1.409(10) . ?
C00T H00T 0.9300 . ?
C00T C014 1.403(10) . ?
C00V H00V 0.9300 . ?
C00V C016 1.386(10) . ?
C00W H00W 0.9300 . ?
C00W C011 1.356(10) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.406(10) . ?
C00Y C01N 1.419(11) . ?
C00Y C01Q 1.428(11) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.359(10) . ?
C010 C01D 1.418(11) . ?
C010 C01K 1.369(11) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01F 1.407(10) . ?
C014 H014 0.9300 . ?
C014 C01N 1.352(11) . ?
C015 H015 0.9300 . ?
C015 C01P 1.393(11) . ?
C016 H016 0.9300 . ?
C016 C01J 1.363(11) . ?
C017 H017 0.9300 . ?
C017 C01R 1.426(11) . ?
C018 H018 0.9300 . ?
C018 C01M 1.418(10) . ?
C019 C01E 1.541(11) . ?
C01A H01A 0.9300 . ?
C01A C01S 1.427(11) . ?
C01B C01E 1.545(11) . ?
C01B C01H 1.396(11) . ?
C01B C01T 1.353(12) . ?
C01C C01L 1.374(11) . ?
C01C C01O 1.414(11) . ?
C01D H01D 0.9300 . ?
C01D C01G 1.301(10) . ?
C01E H01E 0.9800 . ?
C01E C01I 1.526(11) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.346(11) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01U 1.425(14) . ?
C01J H01J 0.9300 . ?
C01J C01P 1.387(12) . ?
C01K H01K 0.9300 . ?
C01K C01R 1.358(11) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.349(11) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01S 1.390(11) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01V 1.382(13) . ?
C01U H01U 0.9300 . ?
C01U C01W 1.397(15) . ?
C01V H01V 0.9300 . ?
C01V C01W 1.313(14) . ?
C01W H01W 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
N004 Cu01 N005 83.0(2) . . ?
N004 Cu01 N008 172.9(3) . . ?
N006 Cu01 N004 98.7(3) . . ?
N006 Cu01 N005 159.3(3) . . ?
N006 Cu01 N008 83.2(3) . . ?
N008 Cu01 N005 97.6(3) . . ?
N009 Cu02 N00A 97.1(3) . . ?
N00B Cu02 N009 82.4(3) . . ?
N00B Cu02 N00A 154.4(3) . . ?
N00B Cu02 N00D 98.5(3) . . ?
N00D Cu02 N009 177.1(3) . . ?
N00D Cu02 N00A 83.3(3) . . ?
C00G N004 Cu01 112.4(5) . . ?
C00O N004 Cu01 124.9(5) . . ?
C00O N004 C00G 121.3(7) . . ?
C00F N005 Cu01 110.9(5) . . ?
C00X N005 Cu01 131.1(6) . . ?
C00X N005 C00F 117.7(6) . . ?
C00N N006 Cu01 112.6(5) . . ?
C00U N006 Cu01 126.2(6) . . ?
C00U N006 C00N 120.9(7) . . ?
C00M N008 Cu01 112.2(6) . . ?
C013 N008 Cu01 128.7(6) . . ?
C013 N008 C00M 119.1(7) . . ?
C00I N009 Cu02 111.1(6) . . ?
C017 N009 Cu02 127.4(6) . . ?
C017 N009 C00I 121.4(8) . . ?
C00J N00A Cu02 110.7(5) . . ?
C00T N00A Cu02 129.9(6) . . ?
C00T N00A C00J 119.3(7) . . ?
C00H N00B Cu02 113.4(5) . . ?
C019 N00B Cu02 124.3(6) . . ?
C019 N00B C00H 119.8(7) . . ?
C00P N00D Cu02 111.4(5) . . ?
C01I N00D Cu02 126.1(6) . . ?
C01I N00D C00P 120.6(7) . . ?
N005 C00F C00G 115.5(7) . . ?
N005 C00F C00K 123.7(7) . . ?
C00K C00F C00G 120.7(7) . . ?
N004 C00G C00F 114.8(7) . . ?
C00Q C00G N004 128.1(7) . . ?
C00Q C00G C00F 117.0(7) . . ?
N00B C00H C00I 114.1(7) . . ?
C00S C00H N00B 128.8(8) . . ?
C00S C00H C00I 116.9(8) . . ?
N009 C00I C00H 117.1(7) . . ?
N009 C00I C010 119.0(8) . . ?
C00H C00I C010 123.9(8) . . ?
N00A C00J C00P 117.7(7) . . ?
N00A C00J C00Y 121.3(8) . . ?
C00P C00J C00Y 121.0(8) . . ?
C011 C00K C00F 119.3(8) . . ?
C011 C00K C012 126.0(8) . . ?
C012 C00K C00F 114.7(8) . . ?
C00V C00L C00R 121.2(8) . . ?
C00V C00L C015 119.7(8) . . ?
C015 C00L C00R 119.0(8) . . ?
N008 C00M C00N 116.2(8) . . ?
N008 C00M C01C 120.6(8) . . ?
C01C C00M C00N 123.2(8) . . ?
N006 C00N C00M 114.6(7) . . ?
C01A C00N N006 127.9(8) . . ?
C01A C00N C00M 117.4(8) . . ?
O003 C00O N004 125.7(7) . . ?
O003 C00O C00R 113.4(7) . . ?
N004 C00O C00R 120.9(8) . . ?
N00D C00P C00J 114.1(7) . . ?
C018 C00P N00D 127.2(8) . . ?
C018 C00P C00J 118.5(8) . . ?
C00G C00Q H00Q 119.5 . . ?
C00G C00Q C00W 121.1(7) . . ?
C00W C00Q H00Q 119.5 . . ?
C00L C00R H00R 105.8 . . ?
C00L C00R C00U 107.1(6) . . ?
C00O C00R C00L 108.3(6) . . ?
C00O C00R H00R 105.8 . . ?
C00O C00R C00U 122.9(7) . . ?
C00U C00R H00R 105.8 . . ?
C00H C00S H00S 120.5 . . ?
C00H C00S C01G 119.0(8) . . ?
C01G C00S H00S 120.5 . . ?
N00A C00T H00T 119.0 . . ?
N00A C00T C014 121.9(8) . . ?
C014 C00T H00T 119.0 . . ?
N006 C00U C00R 120.2(7) . . ?
O007 C00U N006 126.9(8) . . ?
O007 C00U C00R 112.8(8) . . ?
C00L C00V H00V 120.9 . . ?
C00L C00V C016 118.3(8) . . ?
C016 C00V H00V 120.9 . . ?
C00Q C00W H00W 119.0 . . ?
C011 C00W C00Q 121.9(8) . . ?
C011 C00W H00W 119.0 . . ?
N005 C00X H00X 118.4 . . ?
N005 C00X C00Z 123.1(8) . . ?
C00Z C00X H00X 118.4 . . ?
C01N C00Y C00J 117.4(8) . . ?
C01N C00Y C01Q 125.5(9) . . ?
C01Q C00Y C00J 117.1(9) . . ?
C00X C00Z H00Z 121.5 . . ?
C012 C00Z C00X 117.1(8) . . ?
C012 C00Z H00Z 121.5 . . ?
C00I C010 C01D 115.1(9) . . ?
C01K C010 C00I 117.5(8) . . ?
C01K C010 C01D 127.4(9) . . ?
C00K C011 H011 120.0 . . ?
C00W C011 C00K 120.0(8) . . ?
C00W C011 H011 120.0 . . ?
C00K C012 H012 118.3 . . ?
C00Z C012 C00K 123.4(9) . . ?
C00Z C012 H012 118.3 . . ?
N008 C013 H013 118.6 . . ?
N008 C013 C01F 122.8(8) . . ?
C01F C013 H013 118.6 . . ?
C00T C014 H014 119.4 . . ?
C01N C014 C00T 121.2(9) . . ?
C01N C014 H014 119.4 . . ?
C00L C015 H015 119.5 . . ?
C00L C015 C01P 121.0(9) . . ?
C01P C015 H015 119.5 . . ?
C00V C016 H016 118.5 . . ?
C01J C016 C00V 122.9(9) . . ?
C01J C016 H016 118.5 . . ?
N009 C017 H017 119.0 . . ?
N009 C017 C01R 122.1(9) . . ?
C01R C017 H017 119.0 . . ?
C00P C018 H018 119.2 . . ?
C00P C018 C01M 121.5(9) . . ?
C01M C018 H018 119.2 . . ?
N00B C019 C01E 120.6(8) . . ?
O00E C019 N00B 126.0(8) . . ?
O00E C019 C01E 113.4(8) . . ?
C00N C01A H01A 119.8 . . ?
C00N C01A C01S 120.4(9) . . ?
C01S C01A H01A 119.8 . . ?
C01H C01B C01E 118.8(10) . . ?
C01T C01B C01E 123.2(10) . . ?
C01T C01B C01H 117.9(11) . . ?
C00M C01C C01O 118.4(9) . . ?
C01L C01C C00M 118.0(9) . . ?
C01L C01C C01O 123.7(10) . . ?
C010 C01D H01D 119.3 . . ?
C01G C01D C010 121.5(9) . . ?
C01G C01D H01D 119.3 . . ?
C019 C01E C01B 107.0(7) . . ?
C019 C01E H01E 106.4 . . ?
C01B C01E H01E 106.4 . . ?
C01I C01E C019 123.4(8) . . ?
C01I C01E C01B 106.2(7) . . ?
C01I C01E H01E 106.4 . . ?
C013 C01F H01F 121.7 . . ?
C01L C01F C013 116.6(9) . . ?
C01L C01F H01F 121.7 . . ?
C00S C01G H01G 118.3 . . ?
C01D C01G C00S 123.5(9) . . ?
C01D C01G H01G 118.3 . . ?
C01B C01H H01H 119.5 . . ?
C01B C01H C01U 120.9(11) . . ?
C01U C01H H01H 119.5 . . ?
O00C C01I N00D 124.7(8) . . ?
O00C C01I C01E 114.7(9) . . ?
N00D C01I C01E 120.4(9) . . ?
C016 C01J H01J 120.5 . . ?
C016 C01J C01P 119.1(10) . . ?
C01P C01J H01J 120.5 . . ?
C010 C01K H01K 118.0 . . ?
C01R C01K C010 124.0(9) . . ?
C01R C01K H01K 118.0 . . ?
C01C C01L H01L 118.8 . . ?
C01F C01L C01C 122.5(9) . . ?
C01F C01L H01L 118.8 . . ?
C018 C01M H01M 119.5 . . ?
C01Q C01M C018 121.1(9) . . ?
C01Q C01M H01M 119.5 . . ?
C00Y C01N H01N 120.9 . . ?
C014 C01N C00Y 118.3(9) . . ?
C014 C01N H01N 120.9 . . ?
C01C C01O H01O 120.5 . . ?
C01S C01O C01C 119.0(9) . . ?
C01S C01O H01O 120.5 . . ?
C015 C01P H01P 120.5 . . ?
C01J C01P C015 119.0(9) . . ?
C01J C01P H01P 120.5 . . ?
C00Y C01Q H01Q 119.7 . . ?
C01M C01Q C00Y 120.6(9) . . ?
C01M C01Q H01Q 119.7 . . ?
C017 C01R H01R 122.2 . . ?
C01K C01R C017 115.6(9) . . ?
C01K C01R H01R 122.2 . . ?
C01A C01S H01S 119.3 . . ?
C01O C01S C01A 121.4(9) . . ?
C01O C01S H01S 119.3 . . ?
C01B C01T H01T 120.2 . . ?
C01B C01T C01V 119.5(11) . . ?
C01V C01T H01T 120.2 . . ?
C01H C01U H01U 120.7 . . ?
C01W C01U C01H 118.6(13) . . ?
C01W C01U H01U 120.7 . . ?
C01T C01V H01V 117.3 . . ?
C01W C01V C01T 125.5(13) . . ?
C01W C01V H01V 117.3 . . ?
C01U C01W H01W 121.2 . . ?
C01V C01W C01U 117.5(14) . . ?
C01V C01W H01W 121.2 . . ?

####################################################################### 
# 
# 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_q_a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2p4xlc
_database_code_depnum_ccdc_archive 'CCDC 2477383'
loop_
_audit_author_name
_audit_author_address
'Rachana choudhary'
;Shiv Nadar institution of eminence
India
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        CuL3
_chemical_formula_moiety         'C25 H22 Cu N4 O2, H2 O'
_chemical_formula_sum            'C25 H24 Cu N4 O3'
_chemical_formula_weight         492.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.507(11)
_cell_length_b                   13.173(15)
_cell_length_c                   12.659(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.26(4)
_cell_angle_gamma                90
_cell_volume                     2223(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       'SOLVENT DIFFUSION'
_exptl_crystal_recrystallization_method EVAPORATION
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3288
_reflns_number_total             4554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+3.2061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O(HA,HB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C1C(H1C),
 C1F(H1F), C21(H21)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21494(3) 0.56980(3) 0.49508(3) 0.03453(14) Uani 1 1 d . . . . .
O2 O 0.3760(2) 0.31774(18) 0.58715(19) 0.0486(7) Uani 1 1 d . . . . .
N1 N 0.2859(2) 0.6720(2) 0.5966(2) 0.0371(7) Uani 1 1 d . . . . .
N2 N 0.3130(2) 0.47876(19) 0.5682(2) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.1919(2) 0.3524(2) 0.2667(2) 0.0634(8) Uani 1 1 d . . . . .
C20 C 0.3504(2) 0.5144(2) 0.6715(3) 0.0323(7) Uani 1 1 d . . . . .
N4 N 0.0713(2) 0.6141(2) 0.4654(2) 0.0369(7) Uani 1 1 d . . . . .
N3 N 0.1835(2) 0.4969(2) 0.3632(2) 0.0364(6) Uani 1 1 d . . . . .
C5 C 0.0314(2) 0.5886(2) 0.3610(3) 0.0373(8) Uani 1 1 d . . . . .
C6 C 0.4453(3) 0.5139(3) 0.8507(3) 0.0543(10) Uani 1 1 d . . . . .
H6 H 0.478221 0.476786 0.908335 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0906(3) 0.5275(3) 0.3036(3) 0.0381(8) Uani 1 1 d . . . . .
C8 C 0.3886(3) 0.6729(3) 0.7736(3) 0.0469(9) Uani 1 1 d . . . . .
C9 C 0.3407(2) 0.6213(2) 0.6816(3) 0.0346(7) Uani 1 1 d . . . . .
C10 C 0.4012(3) 0.4621(3) 0.7580(3) 0.0415(8) Uani 1 1 d . . . . .
H10 H 0.406293 0.391782 0.754921 0.050 Uiso 1 1 calc R U . . .
C C 0.2269(3) 0.4099(3) 0.3403(3) 0.0361(8) Uani 1 1 d . . . . .
C11 C 0.3295(2) 0.3807(2) 0.4073(3) 0.0326(7) Uani 1 1 d . . . . .
O O 0.2780(4) 0.3962(3) 0.0727(4) 0.1052(13) Uani 1 1 d G . . . .
HA H 0.254744 0.390673 0.131011 0.158 Uiso 1 1 d G U . . .
HB H 0.316737 0.345417 0.072414 0.158 Uiso 1 1 d G U . . .
C12 C 0.3385(2) 0.3883(2) 0.5311(3) 0.0322(7) Uani 1 1 d . . . . .
C13 C -0.0662(3) 0.6196(3) 0.3148(3) 0.0451(9) Uani 1 1 d . . . . .
C14 C -0.1217(3) 0.6747(3) 0.3794(4) 0.0521(10) Uani 1 1 d . . . . .
H14 H -0.185623 0.697611 0.351226 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2816(3) 0.7727(3) 0.5966(3) 0.0465(9) Uani 1 1 d . . . . .
C16 C 0.0538(3) 0.5053(3) 0.1976(3) 0.0507(10) Uani 1 1 d . . . . .
H16 H 0.092723 0.468098 0.157165 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0423(3) 0.5388(3) 0.1506(3) 0.0601(12) Uani 1 1 d . . . . .
H17 H -0.065612 0.523723 0.079136 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4414(3) 0.6162(3) 0.8586(3) 0.0587(11) Uani 1 1 d . . . . .
H18 H 0.473491 0.648781 0.919833 0.070 Uiso 1 1 calc R U . . .
C19 C -0.1014(3) 0.5923(3) 0.2070(4) 0.0579(11) Uani 1 1 d . . . . .
H19 H -0.165567 0.611273 0.174920 0.070 Uiso 1 1 calc R U . . .
C1A C 0.4071(3) 0.4546(3) 0.3743(3) 0.0471(9) Uani 1 1 d . . . . .
H1AA H 0.405756 0.450599 0.298393 0.071 Uiso 1 1 calc R U . . .
H1AB H 0.472819 0.436757 0.410612 0.071 Uiso 1 1 calc R U . . .
H1AC H 0.391352 0.522523 0.393405 0.071 Uiso 1 1 calc R U . . .
C1B C 0.0559(3) 0.6829(3) 0.6422(3) 0.0510(10) Uani 1 1 d . . . . .
H1BA H 0.107049 0.633976 0.667071 0.076 Uiso 1 1 calc R U . . .
H1BB H 0.002566 0.677329 0.683679 0.076 Uiso 1 1 calc R U . . .
H1BC H 0.083965 0.749986 0.650001 0.076 Uiso 1 1 calc R U . . .
C1C C -0.0827(3) 0.6952(3) 0.4834(4) 0.0521(10) Uani 1 1 d . . . . .
H1C H -0.120904 0.730256 0.526264 0.062 Uiso 1 1 calc R U . . .
C1D C 0.2241(3) 0.8250(3) 0.5013(4) 0.0593(11) Uani 1 1 d . . . . .
H1DA H 0.221592 0.782206 0.439479 0.089 Uiso 1 1 calc R U . . .
H1DB H 0.256561 0.887759 0.489248 0.089 Uiso 1 1 calc R U . . .
H1DC H 0.157103 0.838469 0.513815 0.089 Uiso 1 1 calc R U . . .
C1E C 0.3571(3) 0.2740(3) 0.3762(3) 0.0517(10) Uani 1 1 d . . . . .
H1EA H 0.310170 0.226232 0.397113 0.078 Uiso 1 1 calc R U . . .
H1EB H 0.423470 0.257747 0.411630 0.078 Uiso 1 1 calc R U . . .
H1EC H 0.355011 0.270647 0.300081 0.078 Uiso 1 1 calc R U . . .
C1F C 0.3823(4) 0.7796(3) 0.7717(4) 0.0662(13) Uani 1 1 d . . . . .
H1F H 0.413616 0.817015 0.829940 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0154(3) 0.6633(3) 0.5262(3) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.3309(3) 0.8280(3) 0.6855(4) 0.0633(12) Uani 1 1 d . . . . .
H21 H 0.328030 0.898557 0.684863 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.997(3) . ?
Cu1 N2 1.912(3) . ?
Cu1 N4 2.002(3) . ?
Cu1 N3 1.914(3) . ?
O2 C12 1.228(4) . ?
N1 C9 1.376(4) . ?
N1 C3 1.328(5) . ?
N2 C20 1.404(4) . ?
N2 C12 1.346(4) . ?
O1 C 1.234(4) . ?
C20 C9 1.423(5) . ?
C20 C10 1.379(5) . ?
N4 C5 1.386(5) . ?
N4 C15 1.330(5) . ?
N3 C7 1.414(4) . ?
N3 C 1.341(4) . ?
C5 C7 1.415(5) . ?
C5 C13 1.413(5) . ?
C6 H6 0.9300 . ?
C6 C10 1.404(5) . ?
C6 C18 1.353(6) . ?
C7 C16 1.385(5) . ?
C8 C9 1.412(5) . ?
C8 C18 1.407(6) . ?
C8 C1F 1.407(6) . ?
C10 H10 0.9300 . ?
C C11 1.553(5) . ?
C11 C12 1.555(5) . ?
C11 C1A 1.537(5) . ?
C11 C1E 1.522(5) . ?
O HA 0.8500 . ?
O HB 0.8500 . ?
C13 C14 1.399(6) . ?
C13 C19 1.417(6) . ?
C14 H14 0.9300 . ?
C14 C1C 1.363(6) . ?
C3 C1D 1.494(5) . ?
C3 C21 1.415(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.408(5) . ?
C17 H17 0.9300 . ?
C17 C19 1.352(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C15 1.505(6) . ?
C1C H1C 0.9300 . ?
C1C C15 1.413(5) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1F H1F 0.9300 . ?
C1F C21 1.354(6) . ?
C21 H21 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
N1 Cu1 N4 105.92(12) . . ?
N2 Cu1 N1 83.56(13) . . ?
N2 Cu1 N4 148.03(12) . . ?
N2 Cu1 N3 98.46(13) . . ?
N3 Cu1 N1 156.39(13) . . ?
N3 Cu1 N4 84.84(12) . . ?
C9 N1 Cu1 108.5(2) . . ?
C3 N1 Cu1 131.1(3) . . ?
C3 N1 C9 120.2(3) . . ?
C20 N2 Cu1 111.0(2) . . ?
C12 N2 Cu1 125.6(2) . . ?
C12 N2 C20 123.2(3) . . ?
N2 C20 C9 113.0(3) . . ?
C10 C20 N2 129.1(3) . . ?
C10 C20 C9 117.7(3) . . ?
C5 N4 Cu1 108.9(2) . . ?
C15 N4 Cu1 131.0(3) . . ?
C15 N4 C5 120.0(3) . . ?
C7 N3 Cu1 112.1(2) . . ?
C N3 Cu1 125.1(2) . . ?
C N3 C7 120.6(3) . . ?
N4 C5 C7 117.6(3) . . ?
N4 C5 C13 121.2(3) . . ?
C13 C5 C7 121.2(3) . . ?
C10 C6 H6 119.0 . . ?
C18 C6 H6 119.0 . . ?
C18 C6 C10 122.0(4) . . ?
N3 C7 C5 114.4(3) . . ?
C16 C7 N3 127.3(3) . . ?
C16 C7 C5 118.2(3) . . ?
C18 C8 C9 118.9(3) . . ?
C18 C8 C1F 124.4(4) . . ?
C1F C8 C9 116.7(4) . . ?
N1 C9 C20 117.1(3) . . ?
N1 C9 C8 121.9(3) . . ?
C8 C9 C20 121.0(3) . . ?
C20 C10 C6 120.7(4) . . ?
C20 C10 H10 119.6 . . ?
C6 C10 H10 119.6 . . ?
O1 C N3 124.1(3) . . ?
O1 C C11 117.4(3) . . ?
N3 C C11 118.5(3) . . ?
C C11 C12 116.9(3) . . ?
C1A C11 C 106.4(3) . . ?
C1A C11 C12 106.7(3) . . ?
C1E C11 C 108.7(3) . . ?
C1E C11 C12 109.8(3) . . ?
C1E C11 C1A 108.0(3) . . ?
HA O HB 104.5 . . ?
O2 C12 N2 124.9(3) . . ?
O2 C12 C11 119.4(3) . . ?
N2 C12 C11 115.3(3) . . ?
C5 C13 C19 118.1(4) . . ?
C14 C13 C5 117.4(4) . . ?
C14 C13 C19 124.5(4) . . ?
C13 C14 H14 119.8 . . ?
C1C C14 C13 120.5(4) . . ?
C1C C14 H14 119.8 . . ?
N1 C3 C1D 118.5(3) . . ?
N1 C3 C21 119.9(4) . . ?
C21 C3 C1D 121.5(3) . . ?
C7 C16 H16 119.8 . . ?
C7 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C19 C17 C16 121.5(4) . . ?
C19 C17 H17 119.2 . . ?
C6 C18 C8 119.6(3) . . ?
C6 C18 H18 120.2 . . ?
C8 C18 H18 120.2 . . ?
C13 C19 H19 119.8 . . ?
C17 C19 C13 120.3(4) . . ?
C17 C19 H19 119.8 . . ?
C11 C1A H1AA 109.5 . . ?
C11 C1A H1AB 109.5 . . ?
C11 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C15 C1B H1BA 109.5 . . ?
C15 C1B H1BB 109.5 . . ?
C15 C1B H1BC 109.5 . . ?
C14 C1C H1C 119.8 . . ?
C14 C1C C15 120.3(4) . . ?
C15 C1C H1C 119.8 . . ?
C3 C1D H1DA 109.5 . . ?
C3 C1D H1DB 109.5 . . ?
C3 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C11 C1E H1EA 109.5 . . ?
C11 C1E H1EB 109.5 . . ?
C11 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C8 C1F H1F 119.8 . . ?
C21 C1F C8 120.3(4) . . ?
C21 C1F H1F 119.8 . . ?
N4 C15 C1B 119.9(3) . . ?
N4 C15 C1C 120.5(4) . . ?
C1C C15 C1B 119.7(4) . . ?
C3 C21 H21 119.6 . . ?
C1F C21 C3 120.9(4) . . ?
C1F C21 H21 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C9 C20 10.7(4) . . . . ?
Cu1 N1 C9 C8 -171.5(3) . . . . ?
Cu1 N1 C3 C1D -7.6(6) . . . . ?
Cu1 N1 C3 C21 172.4(3) . . . . ?
Cu1 N2 C20 C9 -24.1(3) . . . . ?
Cu1 N2 C20 C10 162.0(3) . . . . ?
Cu1 N2 C12 O2 -156.3(3) . . . . ?
Cu1 N2 C12 C11 30.8(4) . . . . ?
Cu1 N4 C5 C7 8.4(4) . . . . ?
Cu1 N4 C5 C13 -173.9(3) . . . . ?
Cu1 N4 C15 C1B -7.8(5) . . . . ?
Cu1 N4 C15 C1C 173.7(3) . . . . ?
Cu1 N3 C7 C5 -12.1(4) . . . . ?
Cu1 N3 C7 C16 166.9(3) . . . . ?
Cu1 N3 C O1 163.2(3) . . . . ?
Cu1 N3 C C11 -19.1(4) . . . . ?
N1 C3 C21 C1F -0.4(7) . . . . ?
N2 C20 C9 N1 8.3(4) . . . . ?
N2 C20 C9 C8 -169.5(3) . . . . ?
N2 C20 C10 C6 170.9(4) . . . . ?
O1 C C11 C12 -134.0(3) . . . . ?
O1 C C11 C1A 107.0(4) . . . . ?
O1 C C11 C1E -9.1(5) . . . . ?
C20 N2 C12 O2 18.2(5) . . . . ?
C20 N2 C12 C11 -154.7(3) . . . . ?
N4 C5 C7 N3 2.1(4) . . . . ?
N4 C5 C7 C16 -177.0(3) . . . . ?
N4 C5 C13 C14 -1.5(5) . . . . ?
N4 C5 C13 C19 178.9(3) . . . . ?
N3 C7 C16 C17 177.8(4) . . . . ?
N3 C C11 C12 48.1(4) . . . . ?
N3 C C11 C1A -70.9(4) . . . . ?
N3 C C11 C1E 173.1(3) . . . . ?
C5 N4 C15 C1B 174.8(3) . . . . ?
C5 N4 C15 C1C -3.7(5) . . . . ?
C5 C7 C16 C17 -3.2(6) . . . . ?
C5 C13 C14 C1C -1.4(5) . . . . ?
C5 C13 C19 C17 -0.5(6) . . . . ?
C7 N3 C O1 1.5(6) . . . . ?
C7 N3 C C11 179.2(3) . . . . ?
C7 C5 C13 C14 176.2(3) . . . . ?
C7 C5 C13 C19 -3.4(5) . . . . ?
C7 C16 C17 C19 -0.6(7) . . . . ?
C8 C1F C21 C3 0.8(8) . . . . ?
C9 N1 C3 C1D 178.0(3) . . . . ?
C9 N1 C3 C21 -2.0(6) . . . . ?
C9 C20 C10 C6 -2.7(5) . . . . ?
C9 C8 C18 C6 0.0(6) . . . . ?
C9 C8 C1F C21 1.1(7) . . . . ?
C10 C20 C9 N1 -177.1(3) . . . . ?
C10 C20 C9 C8 5.2(5) . . . . ?
C10 C6 C18 C8 2.5(7) . . . . ?
C N3 C7 C5 151.7(3) . . . . ?
C N3 C7 C16 -29.3(6) . . . . ?
C C11 C12 O2 133.0(3) . . . . ?
C C11 C12 N2 -53.7(4) . . . . ?
C12 N2 C20 C9 160.6(3) . . . . ?
C12 N2 C20 C10 -13.2(6) . . . . ?
C13 C5 C7 N3 -175.7(3) . . . . ?
C13 C5 C7 C16 5.2(5) . . . . ?
C13 C14 C1C C15 1.8(6) . . . . ?
C14 C13 C19 C17 180.0(4) . . . . ?
C14 C1C C15 N4 0.8(6) . . . . ?
C14 C1C C15 C1B -177.7(3) . . . . ?
C3 N1 C9 C20 -173.7(3) . . . . ?
C3 N1 C9 C8 4.0(5) . . . . ?
C16 C17 C19 C13 2.4(7) . . . . ?
C18 C6 C10 C20 -1.0(6) . . . . ?
C18 C8 C9 N1 178.5(4) . . . . ?
C18 C8 C9 C20 -3.8(6) . . . . ?
C18 C8 C1F C21 179.0(5) . . . . ?
C19 C13 C14 C1C 178.2(4) . . . . ?
C1A C11 C12 O2 -108.1(4) . . . . ?
C1A C11 C12 N2 65.2(4) . . . . ?
C1D C3 C21 C1F 179.6(4) . . . . ?
C1E C11 C12 O2 8.6(4) . . . . ?
C1E C11 C12 N2 -178.1(3) . . . . ?
C1F C8 C9 N1 -3.5(6) . . . . ?
C1F C8 C9 C20 174.2(4) . . . . ?
C1F C8 C18 C6 -177.9(4) . . . . ?
C15 N4 C5 C7 -173.7(3) . . . . ?
C15 N4 C5 C13 4.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method SINGLE
_olex2_submission_original_sample_id CuL3
_olex2_submission_special_instructions 'No special instructions were received'
