# Supplementary Information (SI) for ChemComm.
# 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_na-24_auto
_database_code_depnum_ccdc_archive 'CCDC 2373943'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cu N8 O'
_chemical_formula_sum            'C22 H24 Cu N8 O'
_chemical_formula_weight         480.03
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.83030(10)
_cell_length_b                   15.71030(10)
_cell_length_c                   18.46940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4303.16(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8380
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.047
_diffrn_reflns_theta_min         4.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  35.00   0.50    0.20    --   40.83  93.00-119.40   54
  2  ω      8.00  35.00   0.50    0.20    --   40.83  93.00 -61.83   54
  3  ω      8.00  35.00   0.50    0.20    --   40.83  93.00   0.85   54
  4  ω     13.00  43.00   0.50    0.20    --   40.83  82.00  49.14   60
  5  ω     11.00  43.00   0.50    0.20    --   40.83  87.00  68.92   64
  6  ω     11.00  43.00   0.50    0.20    --   40.83  87.00 130.75   64
  7  ω    -34.00 118.00   0.50    0.20    --   40.83   1.00  -3.00  304
  8  ω     29.00 178.00   0.50    0.77    --  104.00   1.00  -3.00  298
  9  ω     14.00  43.00   0.50    0.20    --   40.83  79.00-164.44   58
 10  ω     24.00 108.00   0.50    0.20    --   40.83  43.00-180.00  168
 11  ω     77.00 173.00   0.50    0.77    --  104.00  77.00-150.00  192
 12  ω    104.00 177.00   0.50    0.77    --  104.00  93.00-150.00  146
 13  ω    102.00 170.00   0.50    0.77    --  104.00 111.00-180.00  136
 14  ω     62.00 146.00   0.50    0.77    --  104.00 178.00-120.00  168
 15  ω    102.00 170.00   0.50    0.77    --  104.00 111.00 -60.00  136
 16  ω     88.00 172.00   0.50    0.77    --  104.00 135.00  27.00  168
 17  ω     89.00 170.00   0.50    0.77    --  104.00 134.00 118.00  162
 18  ω     26.00 178.00   0.50    0.77    --  104.00  -1.00 177.00  304
 19  ω     36.00  68.00   0.50    0.77    --  104.00 -59.00  90.00   64
 20  ω    -37.00 115.00   0.50    0.20    --   40.83  -1.00 177.00  304
 21  ω     36.00  68.00   0.50    0.77    --  104.00 -59.00   0.00   64
 22  ω     36.00  83.00   0.50    0.77    --  104.00 -68.00-120.00   94
 23  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -90.00  146
 24  ω     18.00  78.00   0.50    0.20    --   40.83-104.00-150.00  120
 25  ω     40.00 121.00   0.50    0.77    --  104.00-136.00-127.00  162
 26  ω     38.00 118.00   0.50    0.77    --  104.00-133.00 -60.00  160
 27  ω     38.00 118.00   0.50    0.77    --  104.00-133.00 -90.00  160
 28  ω     38.00 118.00   0.50    0.77    --  104.00-133.00  30.00  160
 29  ω     39.00 120.00   0.50    0.77    --  104.00-135.00 141.00  162
 30  ω     39.00  98.00   0.50    0.20    --   40.83-135.00 141.00  118
 31  ω   -116.00  36.00   0.50    0.20    --  -40.83   1.00  -3.00  304
 32  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00-150.00  174
 33  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -60.00  182
 34  ω   -148.00 -67.00   0.50    0.77    --  -82.50-134.00  51.00  162
 35  ω   -158.00  -6.00   0.50    0.77    --  -82.50   1.00  -3.00  304
 36  ω    -47.00 -15.00   0.50    0.77    --  -82.50  42.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3780
_reflns_number_total             4209
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+1.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B), C12(H12A,H12B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C22(H22), C4(H4), C5(H5), C11(H11), C9(H9), C10(H10),
 C21(H21), C20(H20)
1.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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 0.41370(2) 0.41087(2) 0.71280(2) 0.03151(10) Uani 1 1 d . . . . .
O1 O 0.39525(8) 0.42310(7) 0.81746(6) 0.0364(2) Uani 1 1 d . . . . .
N8 N 0.40724(8) 0.28836(8) 0.72186(7) 0.0333(3) Uani 1 1 d . . . . .
N7 N 0.48620(9) 0.38280(8) 0.61755(7) 0.0346(3) Uani 1 1 d . . . . .
N6 N 0.26161(9) 0.42594(8) 0.67693(7) 0.0350(3) Uani 1 1 d . . . . .
N1 N 0.40005(9) 0.53549(8) 0.69457(8) 0.0367(3) Uani 1 1 d . . . . .
N4 N 0.32231(11) 0.64913(9) 0.66401(8) 0.0478(4) Uani 1 1 d . . . . .
N2 N 0.45469(11) 0.60319(9) 0.69933(9) 0.0473(4) Uani 1 1 d . . . . .
N5 N 0.16229(10) 0.54009(10) 0.64775(9) 0.0495(4) Uani 1 1 d . . . . .
N3 N 0.40797(12) 0.67097(9) 0.68066(10) 0.0533(4) Uani 1 1 d . . . . .
C3 C 0.35280(10) 0.36849(9) 0.85742(8) 0.0324(3) Uani 1 1 d . . . . .
C7 C 0.26545(10) 0.23680(9) 0.87972(8) 0.0325(3) Uani 1 1 d . . . . .
C1 C 0.36325(10) 0.24870(9) 0.77119(8) 0.0327(3) Uani 1 1 d . . . . .
H1 H 0.356053 0.190273 0.765552 0.039 Uiso 1 1 calc R U . . .
C2 C 0.32419(10) 0.28699(9) 0.83440(8) 0.0311(3) Uani 1 1 d . . . . .
C19 C 0.24250(10) 0.50819(10) 0.66490(8) 0.0355(3) Uani 1 1 d . . . . .
C18 C 0.31991(11) 0.56547(10) 0.67316(8) 0.0362(3) Uani 1 1 d . . . . .
C8 C 0.22252(12) 0.16231(9) 0.85462(9) 0.0383(3) Uani 1 1 d . . . . .
H8 H 0.232791 0.144147 0.807413 0.046 Uiso 1 1 calc R U . . .
C6 C 0.24645(11) 0.26384(10) 0.95123(8) 0.0360(3) Uani 1 1 d . . . . .
C22 C 0.19321(11) 0.37095(11) 0.67162(9) 0.0408(4) Uani 1 1 d . . . . .
H22 H 0.203999 0.313320 0.679195 0.049 Uiso 1 1 calc R U . . .
C4 C 0.33584(12) 0.39074(10) 0.93189(9) 0.0419(4) Uani 1 1 d . . . . .
H4 H 0.359994 0.441049 0.950013 0.050 Uiso 1 1 calc R U . . .
C13 C 0.52533(11) 0.29786(11) 0.63456(9) 0.0433(4) Uani 1 1 d . . . . .
H13A H 0.573286 0.304064 0.669877 0.052 Uiso 1 1 calc R U . . .
H13B H 0.550766 0.272999 0.591040 0.052 Uiso 1 1 calc R U . . .
C5 C 0.28614(13) 0.34113(10) 0.97627(8) 0.0421(4) Uani 1 1 d . . . . .
H5 H 0.277603 0.357687 1.024124 0.051 Uiso 1 1 calc R U . . .
C16 C 0.42076(12) 0.37801(12) 0.55607(9) 0.0434(4) Uani 1 1 d . . . . .
H16A H 0.400282 0.435272 0.545306 0.052 Uiso 1 1 calc R U . . .
H16B H 0.368680 0.345716 0.572033 0.052 Uiso 1 1 calc R U . . .
C11 C 0.18918(13) 0.21453(11) 0.99556(9) 0.0450(4) Uani 1 1 d . . . . .
H11 H 0.177755 0.231701 1.042868 0.054 Uiso 1 1 calc R U . . .
C14 C 0.55888(12) 0.44434(12) 0.59855(9) 0.0459(4) Uani 1 1 d . . . . .
H14A H 0.531163 0.496910 0.582324 0.055 Uiso 1 1 calc R U . . .
H14B H 0.593170 0.421409 0.558306 0.055 Uiso 1 1 calc R U . . .
C9 C 0.16594(13) 0.11603(11) 0.89831(10) 0.0471(4) Uani 1 1 d . . . . .
H9 H 0.137953 0.067443 0.880364 0.056 Uiso 1 1 calc R U . . .
C12 C 0.45256(12) 0.24008(10) 0.66444(9) 0.0431(4) Uani 1 1 d . . . . .
H12A H 0.410048 0.224774 0.626701 0.052 Uiso 1 1 calc R U . . .
H12B H 0.478884 0.188380 0.683871 0.052 Uiso 1 1 calc R U . . .
C10 C 0.15026(14) 0.14163(12) 0.96955(10) 0.0514(4) Uani 1 1 d . . . . .
H10 H 0.113332 0.109136 0.999414 0.062 Uiso 1 1 calc R U . . .
C21 C 0.10717(12) 0.39752(13) 0.65523(10) 0.0478(4) Uani 1 1 d . . . . .
H21 H 0.059390 0.359334 0.652279 0.057 Uiso 1 1 calc R U . . .
C20 C 0.09523(12) 0.48285(14) 0.64347(12) 0.0548(5) Uani 1 1 d . . . . .
H20 H 0.037716 0.502156 0.631931 0.066 Uiso 1 1 calc R U . . .
C17 C 0.45540(15) 0.33835(14) 0.48632(10) 0.0583(5) Uani 1 1 d . . . . .
H17A H 0.412420 0.347686 0.448272 0.087 Uiso 1 1 calc R U . . .
H17B H 0.463749 0.278307 0.493251 0.087 Uiso 1 1 calc R U . . .
H17C H 0.511894 0.364023 0.473402 0.087 Uiso 1 1 calc R U . . .
C15 C 0.62317(14) 0.46460(15) 0.65948(12) 0.0594(5) Uani 1 1 d . . . . .
H15A H 0.663536 0.509037 0.644552 0.089 Uiso 1 1 calc R U . . .
H15B H 0.657238 0.414623 0.671557 0.089 Uiso 1 1 calc R U . . .
H15C H 0.589645 0.483043 0.701080 0.089 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 O1 1.9616(11) . ?
Cu1 N8 1.9342(13) . ?
Cu1 N7 2.1085(13) . ?
Cu1 N6 2.3626(13) . ?
Cu1 N1 1.9969(13) . ?
O1 C3 1.2951(18) . ?
N8 C1 1.282(2) . ?
N8 C12 1.4669(19) . ?
N7 C13 1.489(2) . ?
N7 C16 1.496(2) . ?
N7 C14 1.490(2) . ?
N6 C19 1.341(2) . ?
N6 C22 1.336(2) . ?
N1 N2 1.340(2) . ?
N1 C18 1.338(2) . ?
N4 N3 1.351(2) . ?
N4 C18 1.326(2) . ?
N2 N3 1.316(2) . ?
N5 C19 1.329(2) . ?
N5 C20 1.343(3) . ?
C3 C2 1.414(2) . ?
C3 C4 1.441(2) . ?
C7 C2 1.443(2) . ?
C7 C8 1.411(2) . ?
C7 C6 1.416(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.435(2) . ?
C19 C18 1.467(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(2) . ?
C6 C5 1.427(2) . ?
C6 C11 1.411(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.350(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.514(2) . ?
C5 H5 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.520(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.369(3) . ?
C20 H20 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N7 156.03(5) . . ?
O1 Cu1 N6 97.67(5) . . ?
O1 Cu1 N1 93.21(5) . . ?
N8 Cu1 O1 90.31(5) . . ?
N8 Cu1 N7 83.64(5) . . ?
N8 Cu1 N6 94.40(5) . . ?
N8 Cu1 N1 170.11(6) . . ?
N7 Cu1 N6 105.89(5) . . ?
N1 Cu1 N7 96.67(5) . . ?
N1 Cu1 N6 75.98(5) . . ?
C3 O1 Cu1 124.37(10) . . ?
C1 N8 Cu1 124.76(11) . . ?
C1 N8 C12 119.71(13) . . ?
C12 N8 Cu1 115.43(10) . . ?
C13 N7 Cu1 102.13(9) . . ?
C13 N7 C16 111.60(13) . . ?
C13 N7 C14 110.45(13) . . ?
C16 N7 Cu1 108.24(10) . . ?
C14 N7 Cu1 115.45(10) . . ?
C14 N7 C16 108.86(12) . . ?
C19 N6 Cu1 110.16(10) . . ?
C22 N6 Cu1 132.89(11) . . ?
C22 N6 C19 116.76(14) . . ?
N2 N1 Cu1 134.91(12) . . ?
C18 N1 Cu1 119.00(11) . . ?
C18 N1 N2 106.09(13) . . ?
C18 N4 N3 104.36(15) . . ?
N3 N2 N1 107.85(15) . . ?
C19 N5 C20 115.11(15) . . ?
N2 N3 N4 110.43(14) . . ?
O1 C3 C2 125.05(13) . . ?
O1 C3 C4 117.91(14) . . ?
C2 C3 C4 117.01(13) . . ?
C8 C7 C2 122.37(13) . . ?
C8 C7 C6 117.76(14) . . ?
C6 C7 C2 119.83(14) . . ?
N8 C1 H1 117.3 . . ?
N8 C1 C2 125.43(14) . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C7 120.11(13) . . ?
C3 C2 C1 120.19(13) . . ?
C1 C2 C7 119.11(13) . . ?
N6 C19 C18 114.10(13) . . ?
N5 C19 N6 126.28(15) . . ?
N5 C19 C18 119.61(14) . . ?
N1 C18 C19 120.67(13) . . ?
N4 C18 N1 111.27(15) . . ?
N4 C18 C19 128.03(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.48(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C6 C5 118.41(14) . . ?
C11 C6 C7 119.75(15) . . ?
C11 C6 C5 121.84(15) . . ?
N6 C22 H22 119.2 . . ?
N6 C22 C21 121.60(16) . . ?
C21 C22 H22 119.2 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.32(15) . . ?
C5 C4 H4 118.8 . . ?
N7 C13 H13A 109.7 . . ?
N7 C13 H13B 109.7 . . ?
N7 C13 C12 109.66(13) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.33(14) . . ?
C4 C5 H5 119.3 . . ?
N7 C16 H16A 108.2 . . ?
N7 C16 H16B 108.2 . . ?
N7 C16 C17 116.40(15) . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.61(16) . . ?
C10 C11 H11 119.7 . . ?
N7 C14 H14A 108.6 . . ?
N7 C14 H14B 108.6 . . ?
N7 C14 C15 114.74(15) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.24(17) . . ?
C10 C9 H9 119.9 . . ?
N8 C12 C13 106.25(13) . . ?
N8 C12 H12A 110.5 . . ?
N8 C12 H12B 110.5 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C11 C10 C9 120.11(16) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C22 C21 H21 121.6 . . ?
C20 C21 C22 116.85(17) . . ?
C20 C21 H21 121.6 . . ?
N5 C20 C21 123.39(17) . . ?
N5 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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 O1 C3 C2 9.1(2) . . . . ?
Cu1 O1 C3 C4 -173.15(11) . . . . ?
Cu1 N8 C1 C2 -11.0(2) . . . . ?
Cu1 N8 C12 C13 25.36(17) . . . . ?
Cu1 N7 C13 C12 48.27(14) . . . . ?
Cu1 N7 C16 C17 -166.10(13) . . . . ?
Cu1 N7 C14 C15 50.3(2) . . . . ?
Cu1 N6 C19 N5 -176.20(13) . . . . ?
Cu1 N6 C19 C18 2.97(16) . . . . ?
Cu1 N6 C22 C21 173.95(13) . . . . ?
Cu1 N1 N2 N3 -179.58(13) . . . . ?
Cu1 N1 C18 N4 179.57(11) . . . . ?
Cu1 N1 C18 C19 1.5(2) . . . . ?
O1 C3 C2 C7 -170.37(14) . . . . ?
O1 C3 C2 C1 18.6(2) . . . . ?
O1 C3 C4 C5 174.73(16) . . . . ?
N8 C1 C2 C3 -17.9(2) . . . . ?
N8 C1 C2 C7 170.98(14) . . . . ?
N7 C13 C12 N8 -49.78(18) . . . . ?
N6 C19 C18 N1 -3.2(2) . . . . ?
N6 C19 C18 N4 179.10(16) . . . . ?
N6 C22 C21 C20 1.0(3) . . . . ?
N1 N2 N3 N4 0.5(2) . . . . ?
N2 N1 C18 N4 0.29(19) . . . . ?
N2 N1 C18 C19 -177.76(14) . . . . ?
N5 C19 C18 N1 176.02(15) . . . . ?
N5 C19 C18 N4 -1.7(3) . . . . ?
N3 N4 C18 N1 0.00(19) . . . . ?
N3 N4 C18 C19 177.87(16) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C7 C6 C5 C4 4.3(2) . . . . ?
C7 C6 C11 C10 -1.4(3) . . . . ?
C1 N8 C12 C13 -158.18(14) . . . . ?
C2 C3 C4 C5 -7.3(2) . . . . ?
C2 C7 C8 C9 -179.14(15) . . . . ?
C2 C7 C6 C5 0.4(2) . . . . ?
C2 C7 C6 C11 -179.82(14) . . . . ?
C19 N6 C22 C21 -0.5(2) . . . . ?
C19 N5 C20 C21 -0.4(3) . . . . ?
C18 N1 N2 N3 -0.46(19) . . . . ?
C18 N4 N3 N2 -0.3(2) . . . . ?
C8 C7 C2 C3 168.80(14) . . . . ?
C8 C7 C2 C1 -20.0(2) . . . . ?
C8 C7 C6 C5 -177.20(14) . . . . ?
C8 C7 C6 C11 2.6(2) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C6 C7 C2 C3 -8.7(2) . . . . ?
C6 C7 C2 C1 162.50(13) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C6 C11 C10 C9 -0.9(3) . . . . ?
C22 N6 C19 N5 -0.5(2) . . . . ?
C22 N6 C19 C18 178.67(13) . . . . ?
C22 C21 C20 N5 -0.5(3) . . . . ?
C4 C3 C2 C7 11.9(2) . . . . ?
C4 C3 C2 C1 -159.20(14) . . . . ?
C13 N7 C16 C17 -54.47(19) . . . . ?
C13 N7 C14 C15 -64.9(2) . . . . ?
C5 C6 C11 C10 178.43(17) . . . . ?
C16 N7 C13 C12 -67.17(17) . . . . ?
C16 N7 C14 C15 172.23(16) . . . . ?
C11 C6 C5 C4 -175.45(17) . . . . ?
C14 N7 C13 C12 171.59(14) . . . . ?
C14 N7 C16 C17 67.69(19) . . . . ?
C12 N8 C1 C2 172.92(15) . . . . ?
C20 N5 C19 N6 1.0(3) . . . . ?
C20 N5 C19 C18 -178.18(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_na-42
_database_code_depnum_ccdc_archive 'CCDC 2524619'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2026-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H5 Cu0.5 N3 O)'
_chemical_formula_sum            'C18 H10 Cu N6 O2'
_chemical_formula_weight         405.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu H N O C '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1966(6)
_cell_length_b                   8.9640(3)
_cell_length_c                   15.6705(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.257(4)
_cell_angle_gamma                90
_cell_volume                     1699.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.1520
_cell_measurement_theta_min      2.8200
_cell_oxdiff_angle_alpha         89.9842(17)
_cell_oxdiff_angle_beta          90.010(4)
_cell_oxdiff_angle_gamma         90.113(4)
_cell_oxdiff_length_a            18.6273(18)
_cell_oxdiff_length_b            142.684(3)
_cell_oxdiff_length_c            8.96582(18)
_cell_oxdiff_measurement_reflns_used 3657
_cell_oxdiff_volume              23829(2)
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.81264
_exptl_absorpt_correction_T_min  0.80568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.136a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31732
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.189
_diffrn_reflns_theta_min         4.338
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Bantam
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 104.14   0.38    0.27    --   96.04 -77.00-180.00  203
  2  ω    -35.00  23.14   0.38    0.20    --   40.83 -11.00-180.00  153
  3  ω    -27.00  36.08   0.38    0.20    --   40.83 -32.00-120.00  166
  4  ω     28.00  82.34   0.38    0.27    --   96.04 -68.00-150.00  143
  5  ω     28.00  82.34   0.38    0.27    --   96.04 -68.00 -90.00  143
  6  ω     29.00  56.36   0.38    0.27    --   96.04 -50.00 -90.00   72
  7  ω    -27.00  36.08   0.38    0.20    --   40.83 -32.00   0.00  166
  8  ω     29.00  56.36   0.38    0.27    --   96.04 -50.00-150.00   72
  9  ω     51.00  77.22   0.38    0.27    --   96.04 -68.00   0.00   69
 10  ω     29.00  56.36   0.38    0.27    --   96.04 -50.00   0.00   72
 11  ω     29.00  56.36   0.38    0.27    --   96.04 -50.00  30.00   72
 12  ω     27.00 104.14   0.38    0.27    --   96.04 -77.00 150.00  203
 13  ω     47.00 107.80   0.38    0.20    --   40.83-151.00 147.00  160
 14  ω     47.00 130.22   0.38    0.27    --   96.04-151.00 147.00  219
 15  ω     44.00 126.08   0.38    0.27    --   96.04-145.00 -30.00  216
 16  ω     44.00 126.08   0.38    0.27    --   96.04-145.00 -30.00  216
 17  ω     44.00 126.08   0.38    0.27    --   96.04-145.00 -60.00  216
 18  ω     32.00 110.28   0.38    0.27    --   96.04-122.00 -51.00  206
 19  ω     41.00  98.76   0.38    0.20    --   40.83-138.00-180.00  152
 20  ω     32.00  86.72   0.38    0.20    --   40.83-122.00 -51.00  144
 21  ω     32.00 109.14   0.38    0.27    --   96.04-117.00-150.00  203
 22  ω     32.00 109.14   0.38    0.27    --   96.04-117.00 -30.00  203
 23  ω     32.00 109.14   0.38    0.27    --   96.04-117.00  30.00  203
 24  ω     23.00 105.08   0.38    0.27    --   96.04 -96.00  30.00  216
 25  ω     32.00 109.14   0.38    0.27    --   96.04-117.00 150.00  203
 26  ω     23.00 105.08   0.38    0.27    --   96.04 -96.00 150.00  216
 27  ω    105.00 169.22   0.38    0.27    --   96.04  96.00  90.00  169
 28  ω     81.00 162.70   0.38    0.27    --   96.04 145.00  90.00  215
 29  ω     81.00 162.70   0.38    0.27    --   96.04 145.00  90.00  215
 30  ω     81.00 162.70   0.38    0.27    --   96.04 145.00-150.00  215
 31  ω     76.00 162.64   0.38    0.27    --   96.04 151.00-168.00  228
 32  ω     81.00 162.70   0.38    0.27    --   96.04 145.00-180.00  215
 33  ω     81.00 162.70   0.38    0.27    --   96.04 145.00-180.00  215
 34  ω     81.00 162.70   0.38    0.27    --   96.04 145.00-150.00  215
 35  ω     99.00 158.66   0.38    0.27    --   96.04 117.00 -60.00  157
 36  ω    105.00 169.22   0.38    0.27    --   96.04  96.00 -90.00  169
 37  ω    105.00 169.22   0.38    0.27    --   96.04  96.00 -30.00  169
 38  ω    105.00 169.22   0.38    0.27    --   96.04  96.00   0.00  169
 39  ω     96.00 158.70   0.38    0.27    --   96.04 122.00  29.00  165
 40  ω     24.00 107.22   0.38    0.20    --   40.83  43.00  30.00  219
 41  ω     24.00 107.22   0.38    0.20    --   40.83  43.00  30.00  219
 42  ω     82.00 162.94   0.38    0.27    --   96.04  33.00  60.00  213
 43  ω     82.00 162.94   0.38    0.27    --   96.04  33.00 120.00  213
 44  ω     93.00 158.36   0.38    0.27    --   96.04  33.00   0.00  172
 45  ω     79.00 160.70   0.38    0.27    --   96.04  42.00 -60.00  215
 46  ω     71.00 168.28   0.38    0.27    --   96.04  17.00 -90.00  256
 47  ω    131.00 157.22   0.38    0.27    --   96.04  42.00-180.00   69
 48  ω     84.00 119.72   0.38    0.27    --   96.04  42.00-180.00   94
 49  ω     11.00  42.16   0.38    0.20    --   40.83  86.00-165.77   82
 50  ω     13.00  42.26   0.38    0.20    --   40.83  81.00 -83.63   77
 51  ω     12.00  42.02   0.38    0.20    --   40.83  83.00 -54.53   79
 52  ω     13.00  42.26   0.38    0.20    --   40.83  82.00 -27.60   77
 53  ω    -24.00  34.14   0.38    0.20    --  -40.83  11.00 -30.00  153
 54  ω    -28.00  30.14   0.38    0.20    --  -40.83  21.00   0.00  153
 55  ω    -37.00  26.08   0.38    0.20    --  -40.83  32.00  30.00  166
 56  ω    -28.00  30.14   0.38    0.20    --  -40.83  21.00 120.00  153
 57  ω    -61.00  24.88   0.38    0.20    --  -40.83  54.00-150.00  226
 58  ω    -47.00 -15.84   0.38    0.27    --  -82.50  42.00 -60.00   82
 59  ω    -85.00 -19.26   0.38    0.27    --  -82.50 122.00  29.00  173
 60  ω    -84.00 -10.66   0.38    0.20    --  -40.83 122.00  29.00  193
 61  ω   -104.00 -25.72   0.38    0.20    --  -40.83 151.00-168.00  206
 62  ω   -104.00 -25.72   0.38    0.20    --  -40.83 151.00-168.00  206
 63  ω   -105.00 -26.34   0.38    0.27    --  -82.50 151.00-168.00  207
 64  ω    -47.00 -15.84   0.38    0.27    --  -82.50  42.00  60.00   82
 65  ω   -109.00 -29.20   0.38    0.20    --  -40.83 -32.00   0.00  210
 66  ω   -108.00 -17.94   0.38    0.20    --  -40.83 -65.00 120.00  237
 67  ω   -109.00 -14.00   0.38    0.20    --  -40.83 -77.00-180.00  250
 68  ω   -107.00 -24.92   0.38    0.20    --  -40.83 -43.00-180.00  216
 69  ω   -150.00 -58.80   0.38    0.27    --  -82.50 -68.00 -30.00  240
 70  ω   -151.00 -56.00   0.38    0.27    --  -82.50 -77.00  21.02  250
 71  ω   -146.00 -79.12   0.38    0.27    --  -82.50-117.00 -90.00  176
 72  ω   -146.00 -75.70   0.38    0.27    --  -82.50-122.00 -51.00  185
 73  ω   -109.00 -55.80   0.38    0.20    --  -40.83-151.00 147.00  140
 74  ω   -149.00 -56.28   0.38    0.27    --  -82.50-151.00 147.00  244
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Bantam'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0815218000
_diffrn_orient_matrix_UB_12      0.0238746000
_diffrn_orient_matrix_UB_13      -0.0662684000
_diffrn_orient_matrix_UB_21      -0.0970180000
_diffrn_orient_matrix_UB_22      0.0412498000
_diffrn_orient_matrix_UB_23      -0.0686650000
_diffrn_orient_matrix_UB_31      0.0124746000
_diffrn_orient_matrix_UB_32      0.1651301000
_diffrn_orient_matrix_UB_33      0.0267065000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name NA-42.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_full    0.714
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                3875
_reflns_number_total             5360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Flack x determined using 876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2806
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C17(H17), C21(H21), C8(H8), C4(H4), C5(H5), C11(H11), C16(H16),
 C33(H33), C3(H3), C30(H30), C23(H23), C26(H26), C29(H29), C15(H15), C18(H18),
 C36(H36), C22(H22), C12(H12), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_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
Cu2 Cu -0.07415(16) 0.5251(2) 0.12031(12) 0.0489(6) Uani 1 1 d . . . . .
Cu1 Cu 0.61872(16) 0.4815(2) 0.40584(13) 0.0510(6) Uani 1 1 d . . . . .
O1 O 0.7624(8) 0.5572(13) 0.4414(7) 0.058(3) Uani 1 1 d . . . . .
N1 N 0.5938(9) 0.3450(13) 0.5038(8) 0.050(3) Uani 1 1 d . . . . .
O3 O -0.2126(9) 0.4289(12) 0.1156(7) 0.061(3) Uani 1 1 d . . . . .
O4 O 0.1344(9) 0.4673(15) 0.3376(6) 0.070(3) Uani 1 1 d . . . . .
N5 N 0.4911(10) 0.3709(14) 0.3537(8) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.0833(10) 0.5099(13) 0.2713(7) 0.041(3) Uani 1 1 d . . . . .
N12 N -0.0241(10) 0.4561(13) 0.2361(8) 0.055(3) Uani 1 1 d . . . . .
O2 O 0.4955(11) 0.5648(15) 0.1621(7) 0.078(4) Uani 1 1 d . . . . .
N2 N 0.6339(11) 0.3187(16) 0.5856(8) 0.060(3) Uani 1 1 d . . . . .
N10 N -0.0196(11) 0.8355(13) -0.0571(8) 0.051(3) Uani 1 1 d . . . . .
N9 N -0.1226(10) 0.8002(15) -0.0964(7) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.6146(10) 0.5572(13) 0.2918(8) 0.053(3) Uani 1 1 d . . . . .
N7 N -0.0907(10) 0.6598(15) 0.0158(7) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.4435(12) 0.2650(16) 0.3961(10) 0.049(3) Uani 1 1 d . . . . .
C19 C -0.0037(11) 0.7475(15) 0.0128(8) 0.041(3) Uani 1 1 d . . . . .
N11 N 0.0653(9) 0.6390(13) 0.1410(7) 0.048(3) Uani 1 1 d . . . . .
N4 N 0.4899(10) 0.1689(14) 0.5511(7) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.7825(13) 0.7011(17) 0.3115(9) 0.050(3) Uani 1 1 d . . . . .
N8 N -0.1659(10) 0.6991(16) -0.0543(8) 0.060(3) Uani 1 1 d . . . . .
N3 N 0.5718(14) 0.2117(15) 0.6137(9) 0.067(4) Uani 1 1 d . . . . .
C1 C 0.5037(13) 0.2533(17) 0.4857(8) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.4534(12) 0.407(2) 0.2691(10) 0.063(4) Uani 1 1 d . . . . .
C20 C 0.0901(11) 0.7313(16) 0.0777(9) 0.047(3) Uani 1 1 d . . . . .
C35 C -0.3224(17) 0.0018(17) 0.4216(11) 0.072(5) Uani 1 1 d . . . . .
H35 H -0.359551 -0.056170 0.457970 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9919(17) 1.007(2) 0.2001(15) 0.083(6) Uani 1 1 d . . . . .
H17 H 1.035272 1.075010 0.174963 0.100 Uiso 1 1 calc R U . . .
C28 C -0.2424(13) 0.3309(19) 0.1692(10) 0.055(4) Uani 1 1 d . . . . .
C24 C 0.1289(11) 0.6175(16) 0.2128(9) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.5187(14) 0.5167(19) 0.2334(10) 0.063(4) Uani 1 1 d . . . . .
C10 C 0.8184(12) 0.6477(17) 0.3992(11) 0.056(4) Uani 1 1 d . . . . .
C21 C 0.1909(11) 0.8012(18) 0.0903(11) 0.055(4) Uani 1 1 d . . . . .
H21 H 0.211789 0.865020 0.048457 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6885(13) 0.6502(18) 0.2631(11) 0.057(4) Uani 1 1 d . . . . .
H8 H 0.674748 0.682190 0.206285 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3091(13) 0.220(2) 0.2738(11) 0.068(5) Uani 1 1 d . . . . .
H4 H 0.249876 0.166982 0.245350 0.082 Uiso 1 1 calc R U . . .
C32 C -0.2265(15) 0.199(2) 0.3159(11) 0.063(4) Uani 1 1 d . . . . .
C5 C 0.3616(13) 0.329(2) 0.2331(11) 0.071(5) Uani 1 1 d . . . . .
H5 H 0.333173 0.351811 0.176740 0.085 Uiso 1 1 calc R U . . .
C11 C 0.9243(14) 0.690(2) 0.4373(13) 0.072(5) Uani 1 1 d . . . . .
H11 H 0.949162 0.652371 0.491691 0.086 Uiso 1 1 calc R U . . .
C16 C 0.900(2) 0.969(2) 0.1583(12) 0.079(6) Uani 1 1 d . . . . .
H16 H 0.880927 1.010061 0.104058 0.095 Uiso 1 1 calc R U . . .
C14 C 0.8581(14) 0.8091(18) 0.2736(12) 0.062(4) Uani 1 1 d . . . . .
C33 C -0.1768(16) 0.177(2) 0.3999(10) 0.067(5) Uani 1 1 d . . . . .
H33 H -0.115100 0.233506 0.420779 0.081 Uiso 1 1 calc R U . . .
C3 C 0.3492(12) 0.191(2) 0.3626(11) 0.060(4) Uani 1 1 d . . . . .
H3 H 0.313194 0.125186 0.395567 0.072 Uiso 1 1 calc R U . . .
C30 C -0.3801(14) 0.148(2) 0.1993(13) 0.076(5) Uani 1 1 d . . . . .
H30 H -0.445501 0.097967 0.181084 0.091 Uiso 1 1 calc R U . . .
C27 C -0.1820(13) 0.3053(18) 0.2581(11) 0.055(4) Uani 1 1 d . . . . .
C31 C -0.3244(14) 0.1204(19) 0.2850(15) 0.073(5) Uani 1 1 d . . . . .
C23 C 0.2330(11) 0.679(2) 0.2224(10) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.284395 0.653433 0.269080 0.070 Uiso 1 1 calc R U . . .
C26 C -0.0769(13) 0.370(2) 0.2831(11) 0.061(4) Uani 1 1 d . . . . .
H26 H -0.042695 0.348299 0.338151 0.074 Uiso 1 1 calc R U . . .
C29 C -0.3397(13) 0.247(2) 0.1442(12) 0.064(4) Uani 1 1 d . . . . .
H29 H -0.376954 0.259148 0.089065 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9568(16) 0.8471(18) 0.3168(13) 0.070(5) Uani 1 1 d . . . . .
C15 C 0.8252(15) 0.866(2) 0.1904(12) 0.067(4) Uani 1 1 d . . . . .
H15 H 0.758854 0.838572 0.158346 0.080 Uiso 1 1 calc R U . . .
C18 C 1.034(2) 0.949(2) 0.2862(14) 0.089(6) Uani 1 1 d . . . . .
H18 H 1.101777 0.974977 0.316667 0.107 Uiso 1 1 calc R U . . .
C36 C -0.3641(16) 0.022(3) 0.3382(14) 0.080(5) Uani 1 1 d . . . . .
H36 H -0.424210 -0.036466 0.316122 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2596(15) 0.778(2) 0.1635(12) 0.069(4) Uani 1 1 d . . . . .
H22 H 0.325927 0.829694 0.173348 0.083 Uiso 1 1 calc R U . . .
C12 C 0.9926(16) 0.782(3) 0.3998(13) 0.080(5) Uani 1 1 d . . . . .
H12 H 1.062790 0.803118 0.427687 0.096 Uiso 1 1 calc R U . . .
C34 C -0.2182(19) 0.073(2) 0.4528(15) 0.083(6) Uani 1 1 d . . . . .
H34 H -0.180468 0.049865 0.506446 0.099 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
Cu2 O3 1.888(11) . ?
Cu2 N12 1.941(13) . ?
Cu2 N10 2.337(13) 2_545 ?
Cu2 N7 2.025(12) . ?
Cu2 N11 1.975(12) . ?
Cu1 O1 1.896(10) . ?
Cu1 N1 2.016(13) . ?
Cu1 N5 1.936(13) . ?
Cu1 N6 1.906(12) . ?
Cu1 N4 2.293(12) 2_656 ?
O1 C10 1.293(18) . ?
N1 N2 1.334(17) . ?
N1 C1 1.37(2) . ?
O3 C28 1.299(19) . ?
O4 C25 1.204(15) . ?
N5 C2 1.333(19) . ?
N5 C6 1.387(19) . ?
C25 N12 1.437(17) . ?
C25 C24 1.486(18) . ?
N12 C26 1.29(2) . ?
O2 C7 1.197(19) . ?
N2 N3 1.331(19) . ?
N10 N9 1.364(17) . ?
N10 C19 1.345(18) . ?
N9 N8 1.274(18) . ?
N6 C7 1.44(2) . ?
N6 C8 1.35(2) . ?
N7 C19 1.326(19) . ?
N7 N8 1.385(15) . ?
C2 C1 1.504(18) . ?
C2 C3 1.37(2) . ?
C19 C20 1.439(19) . ?
N11 C20 1.355(19) . ?
N11 C24 1.298(18) . ?
N4 N3 1.364(18) . ?
N4 C1 1.30(2) . ?
C9 C10 1.47(2) . ?
C9 C8 1.37(2) . ?
C9 C14 1.51(2) . ?
C6 C7 1.42(3) . ?
C6 C5 1.38(2) . ?
C20 C21 1.371(19) . ?
C35 H35 0.9300 . ?
C35 C36 1.35(3) . ?
C35 C34 1.45(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.27(3) . ?
C17 C18 1.47(3) . ?
C28 C27 1.51(2) . ?
C28 C29 1.42(2) . ?
C24 C23 1.376(19) . ?
C10 C11 1.40(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(2) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.37(3) . ?
C4 C3 1.44(2) . ?
C32 C33 1.39(2) . ?
C32 C27 1.46(2) . ?
C32 C31 1.42(3) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.36(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.44(2) . ?
C14 C13 1.35(3) . ?
C14 C15 1.41(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.45(3) . ?
C30 C29 1.37(3) . ?
C27 C26 1.42(2) . ?
C31 C36 1.35(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.34(3) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C13 C18 1.44(3) . ?
C13 C12 1.44(3) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C34 H34 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
O3 Cu2 N12 93.8(5) . . ?
O3 Cu2 N10 97.7(5) . 2_545 ?
O3 Cu2 N7 104.1(5) . . ?
O3 Cu2 N11 171.6(5) . . ?
N12 Cu2 N10 92.9(5) . 2_545 ?
N12 Cu2 N7 159.0(5) . . ?
N12 Cu2 N11 81.3(5) . . ?
N7 Cu2 N10 95.5(5) . 2_545 ?
N11 Cu2 N10 89.3(5) . 2_545 ?
N11 Cu2 N7 79.6(5) . . ?
O1 Cu1 N1 102.5(5) . . ?
O1 Cu1 N5 166.1(5) . . ?
O1 Cu1 N6 93.5(5) . . ?
O1 Cu1 N4 101.4(5) . 2_656 ?
N1 Cu1 N4 94.1(5) . 2_656 ?
N5 Cu1 N1 79.6(5) . . ?
N5 Cu1 N4 92.0(5) . 2_656 ?
N6 Cu1 N1 160.3(5) . . ?
N6 Cu1 N5 82.1(5) . . ?
N6 Cu1 N4 93.8(5) . 2_656 ?
C10 O1 Cu1 127.1(10) . . ?
N2 N1 Cu1 140.1(10) . . ?
N2 N1 C1 106.3(12) . . ?
C1 N1 Cu1 113.5(9) . . ?
C28 O3 Cu2 127.2(10) . . ?
C2 N5 Cu1 122.2(10) . . ?
C2 N5 C6 122.0(14) . . ?
C6 N5 Cu1 115.8(11) . . ?
O4 C25 N12 124.8(12) . . ?
O4 C25 C24 123.0(12) . . ?
N12 C25 C24 112.1(10) . . ?
C25 N12 Cu2 114.5(9) . . ?
C26 N12 Cu2 127.0(12) . . ?
C26 N12 C25 118.5(13) . . ?
N3 N2 N1 106.9(12) . . ?
N9 N10 Cu2 116.7(8) . 2 ?
C19 N10 Cu2 138.1(10) . 2 ?
C19 N10 N9 105.1(11) . . ?
N8 N9 N10 110.5(10) . . ?
C7 N6 Cu1 115.5(11) . . ?
C8 N6 Cu1 126.4(11) . . ?
C8 N6 C7 118.0(14) . . ?
C19 N7 Cu2 112.6(9) . . ?
C19 N7 N8 105.9(12) . . ?
N8 N7 Cu2 141.4(10) . . ?
N5 C2 C1 108.8(13) . . ?
N5 C2 C3 123.4(14) . . ?
C3 C2 C1 127.6(14) . . ?
N10 C19 C20 130.9(13) . . ?
N7 C19 N10 110.0(12) . . ?
N7 C19 C20 118.9(13) . . ?
C20 N11 Cu2 117.6(9) . . ?
C24 N11 Cu2 118.3(10) . . ?
C24 N11 C20 124.1(12) . . ?
N3 N4 Cu1 113.1(9) . 2_646 ?
C1 N4 Cu1 142.5(10) . 2_646 ?
C1 N4 N3 104.4(12) . . ?
C10 C9 C14 116.9(14) . . ?
C8 C9 C10 122.6(14) . . ?
C8 C9 C14 120.4(15) . . ?
N9 N8 N7 108.4(11) . . ?
N2 N3 N4 111.1(12) . . ?
N1 C1 C2 115.8(13) . . ?
N4 C1 N1 111.3(11) . . ?
N4 C1 C2 132.8(14) . . ?
N5 C6 C7 113.8(14) . . ?
C5 C6 N5 115.2(17) . . ?
C5 C6 C7 131.0(16) . . ?
N11 C20 C19 110.3(12) . . ?
N11 C20 C21 116.9(13) . . ?
C21 C20 C19 132.4(15) . . ?
C36 C35 H35 120.9 . . ?
C36 C35 C34 118.2(17) . . ?
C34 C35 H35 120.9 . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124.2(18) . . ?
C18 C17 H17 117.9 . . ?
O3 C28 C27 123.8(14) . . ?
O3 C28 C29 118.2(14) . . ?
C29 C28 C27 118.0(15) . . ?
N11 C24 C25 113.7(12) . . ?
N11 C24 C23 118.5(14) . . ?
C23 C24 C25 127.3(13) . . ?
O2 C7 N6 125.5(18) . . ?
O2 C7 C6 122.5(15) . . ?
C6 C7 N6 112.0(13) . . ?
O1 C10 C9 124.6(13) . . ?
O1 C10 C11 117.9(15) . . ?
C11 C10 C9 117.3(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(16) . . ?
C22 C21 H21 120.0 . . ?
N6 C8 C9 124.7(15) . . ?
N6 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C5 C4 H4 121.4 . . ?
C5 C4 C3 117.3(15) . . ?
C3 C4 H4 121.4 . . ?
C33 C32 C27 121.6(17) . . ?
C33 C32 C31 120.1(17) . . ?
C31 C32 C27 118.3(16) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 C6 125.1(17) . . ?
C4 C5 H5 117.4 . . ?
C10 C11 H11 117.9 . . ?
C12 C11 C10 124.1(19) . . ?
C12 C11 H11 117.9 . . ?
C17 C16 H16 118.3 . . ?
C17 C16 C15 123.4(19) . . ?
C15 C16 H16 118.3 . . ?
C13 C14 C9 121.1(16) . . ?
C13 C14 C15 120.3(16) . . ?
C15 C14 C9 118.6(16) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.6 . . ?
C2 C3 C4 116.6(15) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.2(16) . . ?
C32 C27 C28 119.6(15) . . ?
C26 C27 C28 120.8(15) . . ?
C26 C27 C32 119.2(16) . . ?
C32 C31 C30 120.4(17) . . ?
C36 C31 C32 118(2) . . ?
C36 C31 C30 121.6(18) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(15) . . ?
C22 C23 H23 120.4 . . ?
N12 C26 C27 125.8(16) . . ?
N12 C26 H26 117.1 . . ?
C27 C26 H26 117.1 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(16) . . ?
C30 C29 H29 119.2 . . ?
C14 C13 C18 125(2) . . ?
C14 C13 C12 120.0(17) . . ?
C18 C13 C12 114.9(19) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 C16 115.9(18) . . ?
C14 C15 H15 122.1 . . ?
C17 C18 H18 124.5 . . ?
C13 C18 C17 111(2) . . ?
C13 C18 H18 124.5 . . ?
C35 C36 H36 117.8 . . ?
C31 C36 C35 124(2) . . ?
C31 C36 H36 117.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(16) . . ?
C23 C22 H22 119.7 . . ?
C11 C12 C13 120.3(19) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C35 C34 H34 121.1 . . ?
C33 C34 C35 118(2) . . ?
C33 C34 H34 121.1 . . ?

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
Cu2 O3 C28 C27 17(2) . . . . ?
Cu2 O3 C28 C29 -165.7(12) . . . . ?
Cu2 N12 C26 C27 1(2) . . . . ?
Cu2 N10 N9 N8 -178.0(10) 2 . . . ?
Cu2 N10 C19 N7 178.5(11) 2 . . . ?
Cu2 N10 C19 C20 -5(3) 2 . . . ?
Cu2 N7 C19 N10 -179.3(9) . . . . ?
Cu2 N7 C19 C20 3.7(17) . . . . ?
Cu2 N7 N8 N9 177.8(13) . . . . ?
Cu2 N11 C20 C19 11.0(15) . . . . ?
Cu2 N11 C20 C21 -175.3(11) . . . . ?
Cu2 N11 C24 C25 -1.8(16) . . . . ?
Cu2 N11 C24 C23 170.6(11) . . . . ?
Cu1 O1 C10 C9 -5(2) . . . . ?
Cu1 O1 C10 C11 -179.8(12) . . . . ?
Cu1 N1 N2 N3 177.0(13) . . . . ?
Cu1 N1 C1 C2 2.8(16) . . . . ?
Cu1 N1 C1 N4 -179.1(10) . . . . ?
Cu1 N5 C2 C1 1.1(16) . . . . ?
Cu1 N5 C2 C3 176.1(12) . . . . ?
Cu1 N5 C6 C7 2.5(17) . . . . ?
Cu1 N5 C6 C5 -179.2(12) . . . . ?
Cu1 N6 C7 O2 172.2(14) . . . . ?
Cu1 N6 C7 C6 -9.5(16) . . . . ?
Cu1 N6 C8 C9 3(2) . . . . ?
Cu1 N4 N3 N2 178.9(11) 2_646 . . . ?
Cu1 N4 C1 N1 -177.5(11) 2_646 . . . ?
Cu1 N4 C1 C2 0(3) 2_646 . . . ?
O1 C10 C11 C12 178.9(18) . . . . ?
N1 Cu1 O1 C10 178.0(13) . . . . ?
N1 N2 N3 N4 -0.8(19) . . . . ?
O3 C28 C27 C32 175.9(14) . . . . ?
O3 C28 C27 C26 -11(2) . . . . ?
O3 C28 C29 C30 -175.8(16) . . . . ?
O4 C25 N12 Cu2 -171.1(12) . . . . ?
O4 C25 N12 C26 9(2) . . . . ?
O4 C25 C24 N11 174.0(14) . . . . ?
O4 C25 C24 C23 2(2) . . . . ?
N5 Cu1 O1 C10 81(3) . . . . ?
N5 C2 C1 N1 -2.5(18) . . . . ?
N5 C2 C1 N4 179.9(16) . . . . ?
N5 C2 C3 C4 7(2) . . . . ?
N5 C6 C7 O2 -177.2(15) . . . . ?
N5 C6 C7 N6 4.4(19) . . . . ?
N5 C6 C5 C4 -1(3) . . . . ?
C25 N12 C26 C27 -178.9(15) . . . . ?
C25 C24 C23 C22 -178.8(15) . . . . ?
N12 Cu2 O3 C28 -11.3(13) . . . . ?
N12 C25 C24 N11 -1.8(17) . . . . ?
N12 C25 C24 C23 -173.4(15) . . . . ?
N2 N1 C1 C2 179.3(13) . . . . ?
N2 N1 C1 N4 -2.5(18) . . . . ?
N10 Cu2 O3 C28 82.2(13) 2_545 . . . ?
N10 N9 N8 N7 -1.0(18) . . . . ?
N10 C19 C20 N11 174.3(14) . . . . ?
N10 C19 C20 C21 2(3) . . . . ?
N9 N10 C19 N7 1.5(16) . . . . ?
N9 N10 C19 C20 178.1(15) . . . . ?
N6 Cu1 O1 C10 9.6(13) . . . . ?
N7 Cu2 O3 C28 179.8(12) . . . . ?
N7 C19 C20 N11 -9.5(19) . . . . ?
N7 C19 C20 C21 178.2(16) . . . . ?
C2 N5 C6 C7 -176.5(13) . . . . ?
C2 N5 C6 C5 2(2) . . . . ?
C19 N10 N9 N8 -0.3(16) . . . . ?
C19 N7 N8 N9 1.9(17) . . . . ?
C19 C20 C21 C22 171.5(16) . . . . ?
N11 C20 C21 C22 0(2) . . . . ?
N11 C24 C23 C22 10(2) . . . . ?
N4 Cu1 O1 C10 -85.1(13) 2_656 . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C9 C14 C13 C18 -179.8(16) . . . . ?
C9 C14 C13 C12 1(3) . . . . ?
C9 C14 C15 C16 179.6(15) . . . . ?
N8 N7 C19 N10 -2.1(16) . . . . ?
N8 N7 C19 C20 -179.1(13) . . . . ?
N3 N4 C1 N1 2.0(18) . . . . ?
N3 N4 C1 C2 179.7(17) . . . . ?
C1 N1 N2 N3 2.0(17) . . . . ?
C1 C2 C3 C4 -178.9(15) . . . . ?
C1 N4 N3 N2 -0.7(19) . . . . ?
C6 N5 C2 C1 180.0(13) . . . . ?
C6 N5 C2 C3 -5(2) . . . . ?
C20 N11 C24 C25 -179.4(12) . . . . ?
C20 N11 C24 C23 -7(2) . . . . ?
C20 C21 C22 C23 4(3) . . . . ?
C17 C16 C15 C14 1(3) . . . . ?
C28 C27 C26 N12 2(3) . . . . ?
C24 C25 N12 Cu2 4.6(14) . . . . ?
C24 C25 N12 C26 -175.1(13) . . . . ?
C24 N11 C20 C19 -171.4(13) . . . . ?
C24 N11 C20 C21 2(2) . . . . ?
C24 C23 C22 C21 -8(3) . . . . ?
C7 N6 C8 C9 178.6(14) . . . . ?
C7 C6 C5 C4 176.7(18) . . . . ?
C10 C9 C8 N6 6(2) . . . . ?
C10 C9 C14 C13 4(2) . . . . ?
C10 C9 C14 C15 -178.3(15) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C8 N6 C7 O2 -4(2) . . . . ?
C8 N6 C7 C6 174.3(13) . . . . ?
C8 C9 C10 O1 -5(2) . . . . ?
C8 C9 C10 C11 170.2(15) . . . . ?
C8 C9 C14 C13 -172.4(16) . . . . ?
C8 C9 C14 C15 5(2) . . . . ?
C32 C33 C34 C35 -8(3) . . . . ?
C32 C27 C26 N12 174.5(16) . . . . ?
C32 C31 C36 C35 6(3) . . . . ?
C5 C6 C7 O2 5(3) . . . . ?
C5 C6 C7 N6 -173.6(17) . . . . ?
C5 C4 C3 C2 -6(3) . . . . ?
C16 C17 C18 C13 -1(3) . . . . ?
C14 C9 C10 O1 178.7(14) . . . . ?
C14 C9 C10 C11 -6(2) . . . . ?
C14 C9 C8 N6 -178.1(14) . . . . ?
C14 C13 C18 C17 -1(3) . . . . ?
C14 C13 C12 C11 -4(3) . . . . ?
C33 C32 C27 C28 -176.7(15) . . . . ?
C33 C32 C27 C26 10(2) . . . . ?
C33 C32 C31 C30 176.5(16) . . . . ?
C33 C32 C31 C36 -2(2) . . . . ?
C3 C2 C1 N1 -177.3(15) . . . . ?
C3 C2 C1 N4 5(3) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C30 C31 C36 C35 -173.0(18) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C27 C32 C33 C34 -178.1(16) . . . . ?
C27 C32 C31 C30 -2(2) . . . . ?
C27 C32 C31 C36 179.3(15) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C31 C32 C27 C28 2(2) . . . . ?
C31 C32 C27 C26 -171.5(15) . . . . ?
C31 C30 C29 C28 -2(3) . . . . ?
C29 C28 C27 C32 -2(2) . . . . ?
C29 C28 C27 C26 171.4(15) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C29 C30 C31 C36 -179.1(18) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C15 C14 C13 C18 2(3) . . . . ?
C15 C14 C13 C12 -176.5(18) . . . . ?
C18 C17 C16 C15 1(3) . . . . ?
C18 C13 C12 C11 176.6(19) . . . . ?
C36 C35 C34 C33 11(3) . . . . ?
C12 C13 C18 C17 178.5(17) . . . . ?
C34 C35 C36 C31 -10(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.087 0.000 179.9 49.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_akr-44
_database_code_depnum_ccdc_archive 'CCDC 2524617'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 Cu2 N7 O6, H2 O'
_chemical_formula_sum            'C38 H45 Cu2 N7 O7'
_chemical_formula_weight         838.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.5141(3)
_cell_length_b                   13.80030(10)
_cell_length_c                   19.1607(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.0650(10)
_cell_angle_gamma                90
_cell_volume                     8218.96(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9530
_cell_measurement_theta_min      2.8210
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58410
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.140
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  32.00   0.50    0.20    --  -40.83  95.00 -98.00  212
  2  ω    -10.00  74.00   0.50    0.20    --   40.83 -95.00 152.00  168
  3  ω   -156.00 -83.00   0.50    0.82    --  -82.50 -95.00 152.00  146
  4  ω    -80.00  -9.00   0.50    0.82    --  -82.50  95.00 -98.00  142
  5  ω     23.00 106.00   0.50    0.82    --   96.04 -95.00 152.00  166
  6  ω    104.00 169.00   0.50    0.82    --   96.04  95.00 -98.00  130
  7  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 -90.00  118
  8  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00  30.00  118
  9  ω   -109.00 -28.00   0.50    0.20    --  -40.83 -32.00 -30.00  162
 10  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -60.00  118
 11  ω     24.00 108.00   0.50    0.20    --   40.83  43.00 -60.00  168
 12  ω     41.00 100.00   0.50    0.20    --   40.83-138.00 150.00  118
 13  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -60.00  192
 14  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00  90.00  118
 15  ω    -47.00 -15.00   0.50    0.82    --  -82.50  42.00-150.00   64
 16  ω   -149.00 -63.00   0.50    0.82    --  -82.50 -50.00  60.00  172
 17  ω    -47.00 -15.00   0.50    0.82    --  -82.50  42.00 -60.00   64
 18  ω    -47.00 -15.00   0.50    0.82    --  -82.50  42.00  60.00   64
 19  ω    -47.00 -15.00   0.50    0.82    --  -82.50  42.00-120.00   64
 20  ω     32.00 110.00   0.50    0.82    --   96.04-117.00  30.00  156
 21  ω     28.00  68.00   0.50    0.82    --   96.04 -59.00  60.00   80
 22  ω     72.00 164.00   0.50    0.82    --   96.04  68.00-120.00  184
 23  ω     28.00  83.00   0.50    0.82    --   96.04 -68.00 -30.00  110
 24  ω    105.00 170.00   0.50    0.82    --   96.04  96.00 -60.00  130
 25  ω     99.00 160.00   0.50    0.82    --   96.04 117.00 -30.00  122
 26  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00   0.00   56
 27  ω     28.00  83.00   0.50    0.82    --   96.04 -68.00-150.00  110
 28  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00 150.00   56
 29  ω     69.00 165.00   0.50    0.82    --   96.04  77.00 -90.00  192
 30  ω     28.00  68.00   0.50    0.82    --   96.04 -59.00-150.00   80
 31  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00 -90.00   56
 32  ω    105.00 170.00   0.50    0.82    --   96.04  96.00-120.00  130
 33  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00-120.00   56
 34  ω     81.00 164.00   0.50    0.82    --   96.04 145.00 -30.00  166
 35  ω     27.00 105.00   0.50    0.82    --   96.04 -77.00-180.00  156
 36  ω     28.00  83.00   0.50    0.82    --   96.04 -68.00 150.00  110
 37  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00  30.00   56
 38  ω     29.00  57.00   0.50    0.82    --   96.04 -50.00 -30.00   56
 39  ω     28.00  83.00   0.50    0.82    --   96.04 -68.00  30.00  110
 40  ω    -64.00  27.00   0.50    0.20    --  -40.83  65.00  90.00  182
 41  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-150.00  190
 42  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 150.00  190
 43  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00   0.00  118
 44  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 150.00  192
 45  ω     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
 46  ω     21.00 108.00   0.50    0.20    --   40.83  54.00-150.00  174
 47  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
 48  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -30.00  192
 49  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-120.00  192
 50  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  90.00  192
 51  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  60.00  192
 52  ω     77.00 163.00   0.50    0.82    --   96.04  50.00 -30.00  172
 53  ω     77.00 163.00   0.50    0.82    --   96.04  50.00 120.00  172
 54  ω     71.00 169.00   0.50    0.82    --   96.04  17.00-150.00  196
 55  ω     44.00  96.00   0.50    0.82    --   96.04-145.00  30.00  104
 56  ω     74.00 163.00   0.50    0.82    --   96.04  59.00-150.00  178
 57  ω     74.00 163.00   0.50    0.82    --   96.04  59.00  60.00  178
 58  ω     77.00 163.00   0.50    0.82    --   96.04  50.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280111000
_diffrn_orient_matrix_UB_12      -0.0921058000
_diffrn_orient_matrix_UB_13      -0.0139280000
_diffrn_orient_matrix_UB_21      0.0295512000
_diffrn_orient_matrix_UB_22      -0.0456079000
_diffrn_orient_matrix_UB_23      -0.0408257000
_diffrn_orient_matrix_UB_31      0.0282502000
_diffrn_orient_matrix_UB_32      -0.0435694000
_diffrn_orient_matrix_UB_33      0.0722155000
_diffrn_oxdiff_ac3_digest_hkl    4125a2b6f41acac69b5e45c4fa5457dc4f608b
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6253
_reflns_number_total             7489
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+7.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C43-C37
 1.52 with sigma of 0.02
 C36-C38
 1.52 with sigma of 0.02
 C20-C17
 2.3 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(N5) = Uanis(C35) = Uanis(C34)
Uanis(N5) = Uanis(C36) = Uanis(C37) = Uanis(C40) = Uanis(C39)
Uanis(C44) = Uanis(C16) = Uanis(C17)
3. Others
 Fixed Sof: H33C(0.5) H33D(0.5) H33A(0.5) H33B(0.5) H16C(0.5) H16D(0.5)
 H16A(0.5) H16B(0.5) C17(0.25) H17A(0.25) H17B(0.25) C41(0.5) H41A(0.25)
 H41B(0.25) H41C(0.25) H41D(0.25) H41E(0.25) H41F(0.25) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 C42(0.5) H42A(0.25) H42B(0.25) H42C(0.25) H42D(0.25) H42E(0.25) H42F(0.25)
 C38(0.5) H38A(0.25) H38B(0.25) H38C(0.25) H38D(0.25) H38E(0.25) H38F(0.25)
 C43(0.5) H43A(0.25) H43B(0.25) H43C(0.25) H43D(0.25) H43E(0.25) H43F(0.25)
 C44(0.75) H44A(0.75) H44B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33C,H33D), C33(H33A,H33B), C18(H18A,H18B), C16(H16C,H16D), C16(H16A,
 H16B), C17(H17A,H17B), C20(H20A,H20B), C34(H34A,H34B), C35(H35A,H35B),
 C40(H40A,H40B), C39(H39A,H39B), C37(H37A,H37B), C36(H36A,H36B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C23(H23), C24(H24), C15(H15), C29(H29), C26(H26), C6(H6), C12(H12),
 C27(H27), C28(H28), C7(H7), C11(H11), C10(H10), C9(H9)
4.c Disordered Me refined with riding coordinates:
 C41(H41A,H41B,H41C,H41D,H41E,H41F), C42(H42A,H42B,H42C,H42D,H42E,H42F),
 C38(H38A,H38B,H38C,H38D,H38E,H38F), C43(H43A,H43B,H43C,H43D,H43E,H43F)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.26069(2) 0.64103(3) 0.64849(2) 0.06291(15) Uani 1 1 d . . . . .
Cu2 Cu 0.39890(2) 0.49985(4) 0.91705(2) 0.07939(18) Uani 1 1 d . . . . .
O1 O 0.24961(7) 0.51413(13) 0.60602(11) 0.0686(5) Uani 1 1 d . . . . .
N1 N 0.31332(7) 0.59029(16) 0.72295(12) 0.0601(5) Uani 1 1 d . . . . .
N4 N 0.21401(9) 0.69614(18) 0.57325(13) 0.0754(7) Uani 1 1 d . . . . .
N2 N 0.32000(7) 0.54992(18) 0.78835(12) 0.0611(5) Uani 1 1 d . . . . .
O6 O 0.39491(9) 0.3650(2) 0.89498(13) 0.1047(9) Uani 1 1 d . . . . .
O2 O 0.31932(10) 0.67642(19) 0.59735(13) 0.0927(7) Uani 1 1 d . . . . .
N3 N 0.36234(7) 0.5376(2) 0.81707(12) 0.0695(6) Uani 1 1 d . . . . .
C31 C 0.19045(9) 0.5520(2) 0.50065(14) 0.0613(6) Uani 1 1 d . . . . .
N5 N 0.25950(10) 0.7746(2) 0.70177(15) 0.0823(5) Uani 1 1 d . . . . .
N6 N 0.44043(9) 0.4769(3) 1.00985(16) 0.0945(9) Uani 1 1 d . . . . .
C22 C 0.22118(9) 0.48905(19) 0.54534(15) 0.0591(6) Uani 1 1 d . . . . .
O3 O 0.39036(11) 0.6571(3) 0.63170(18) 0.1305(12) Uani 1 1 d . . . . .
N7 N 0.39006(10) 0.6335(2) 0.96355(16) 0.0866(8) Uani 1 1 d . . . . .
C30 C 0.16016(10) 0.5156(2) 0.43431(16) 0.0699(7) Uani 1 1 d . . . . .
C32 C 0.18866(11) 0.6517(2) 0.51860(16) 0.0722(8) Uani 1 1 d . . . . .
H32 H 0.166874 0.688388 0.487516 0.087 Uiso 1 1 calc R U . . .
C25 C 0.16264(10) 0.4175(2) 0.41437(16) 0.0705(7) Uani 1 1 d . . . . .
C1 C 0.35135(10) 0.6025(2) 0.70969(16) 0.0693(7) Uani 1 1 d . . . . .
C23 C 0.22216(10) 0.3911(2) 0.52251(16) 0.0678(7) Uani 1 1 d . . . . .
H23 H 0.242366 0.348987 0.551625 0.081 Uiso 1 1 calc R U . . .
C24 C 0.19475(10) 0.3574(2) 0.46009(17) 0.0711(7) Uani 1 1 d . . . . .
H24 H 0.196936 0.293301 0.446691 0.085 Uiso 1 1 calc R U . . .
C2 C 0.38225(10) 0.5697(3) 0.76946(17) 0.0804(9) Uani 1 1 d . . . . .
O5 O 0.45031(8) 0.5421(4) 0.85083(18) 0.1454(15) Uani 1 1 d . . . . .
C15 C 0.45400(11) 0.3958(4) 1.03905(19) 0.0944(12) Uani 1 1 d . . . . .
H15 H 0.472771 0.397426 1.086185 0.113 Uiso 1 1 calc R U . . .
C14 C 0.44335(11) 0.3032(3) 1.00684(19) 0.0896(11) Uani 1 1 d . . . . .
O4 O 0.44639(11) 0.5985(4) 0.7411(2) 0.169(2) Uani 1 1 d . . . . .
C4 C 0.35317(14) 0.6485(3) 0.6406(2) 0.0878(10) Uani 1 1 d . . . . .
C33 C 0.20821(15) 0.8005(2) 0.58146(19) 0.0987(12) Uani 1 1 d . . . . .
H33C H 0.179844 0.820973 0.552232 0.118 Uiso 0.5 1 calc R U P A 1
H33D H 0.229688 0.837170 0.566663 0.118 Uiso 0.5 1 calc R U P A 1
H33A H 0.183413 0.811377 0.598844 0.118 Uiso 0.5 1 calc R U P B -1
H33B H 0.202930 0.832092 0.534438 0.118 Uiso 0.5 1 calc R U P B -1
C29 C 0.12783(13) 0.5731(3) 0.3872(2) 0.1008(12) Uani 1 1 d . . . . .
H29 H 0.124950 0.637720 0.398778 0.121 Uiso 1 1 calc R U . . .
C5 C 0.41411(13) 0.2927(3) 0.9368(2) 0.1002(13) Uani 1 1 d . . . . .
C26 C 0.13391(12) 0.3807(3) 0.3493(2) 0.0947(11) Uani 1 1 d . . . . .
H26 H 0.135598 0.316066 0.336596 0.114 Uiso 1 1 calc R U . . .
C18 C 0.34216(15) 0.6429(3) 0.9574(3) 0.1098(14) Uani 1 1 d . . . . .
H18A H 0.339041 0.689408 0.993454 0.132 Uiso 1 1 calc R U . . .
H18B H 0.327289 0.668796 0.909606 0.132 Uiso 1 1 calc R U . . .
C13 C 0.46242(12) 0.2191(4) 1.0476(2) 0.1044(14) Uani 1 1 d . . . . .
C19 C 0.32135(15) 0.5540(4) 0.9675(3) 0.1154(14) Uani 1 1 d . . . . .
H19A H 0.322839 0.508289 0.930537 0.173 Uiso 1 1 calc R U . . .
H19B H 0.291766 0.566812 0.963812 0.173 Uiso 1 1 calc R U . . .
H19C H 0.335570 0.527704 1.014800 0.173 Uiso 1 1 calc R U . . .
C3 C 0.43014(13) 0.5692(5) 0.7896(3) 0.1225(17) Uani 1 1 d . . . . .
C16 C 0.45384(14) 0.5655(4) 1.0519(2) 0.1146(12) Uani 1 1 d . . . . .
H16C H 0.439688 0.569429 1.089866 0.138 Uiso 0.5 1 calc R U P C 1
H16D H 0.484641 0.563363 1.075253 0.138 Uiso 0.5 1 calc R U P C 1
H16A H 0.473846 0.601816 1.033116 0.138 Uiso 0.5 1 calc R U P D -1
H16B H 0.467617 0.550534 1.102877 0.138 Uiso 0.5 1 calc R U P D -1
C6 C 0.40456(18) 0.1985(4) 0.9083(3) 0.133(2) Uani 1 1 d . . . . .
H6 H 0.385206 0.190418 0.862145 0.160 Uiso 1 1 calc R U . . .
C12 C 0.49122(13) 0.2252(5) 1.1196(3) 0.1283(18) Uani 1 1 d . . . . .
H12 H 0.498295 0.284834 1.142595 0.154 Uiso 1 1 calc R U . . .
C8 C 0.45253(19) 0.1268(5) 1.0176(3) 0.132(2) Uani 1 1 d . . . . .
C27 C 0.10387(15) 0.4397(5) 0.3054(3) 0.1265(17) Uani 1 1 d . . . . .
H27 H 0.085363 0.415788 0.262208 0.152 Uiso 1 1 calc R U . . .
C28 C 0.10068(14) 0.5348(5) 0.3246(3) 0.1287(18) Uani 1 1 d . . . . .
H28 H 0.079578 0.573954 0.294450 0.154 Uiso 1 1 calc R U . . .
C17 C 0.4444(6) 0.6427(15) 1.0105(9) 0.1146(12) Uani 0.25 1 d D . P E 1
H17A H 0.461487 0.644776 0.976638 0.138 Uiso 0.25 1 calc R U P E 1
H17B H 0.450005 0.701012 1.040066 0.138 Uiso 0.25 1 calc R U P E 1
C7 C 0.4233(2) 0.1184(4) 0.9474(3) 0.146(2) Uani 1 1 d . . . . .
H7 H 0.416420 0.057234 0.926958 0.175 Uiso 1 1 calc R U . . .
C11 C 0.5086(2) 0.1393(7) 1.1548(4) 0.177(4) Uani 1 1 d . . . . .
H11 H 0.527290 0.142900 1.201893 0.212 Uiso 1 1 calc R U . . .
C20 C 0.40154(19) 0.7157(4) 0.9246(3) 0.1352(19) Uani 1 1 d D . . . .
H20A H 0.384276 0.711102 0.874010 0.162 Uiso 1 1 calc R U . . .
H20B H 0.431313 0.707208 0.925560 0.162 Uiso 1 1 calc R U . . .
C10 C 0.4993(3) 0.0496(7) 1.1226(5) 0.194(4) Uani 1 1 d . . . . .
H10 H 0.511873 -0.006047 1.147154 0.233 Uiso 1 1 calc R U . . .
C21 C 0.3969(2) 0.8176(4) 0.9501(3) 0.166(3) Uani 1 1 d . . . . .
H21A H 0.400638 0.863002 0.914467 0.250 Uiso 1 1 calc R U . . .
H21B H 0.418333 0.829005 0.995876 0.250 Uiso 1 1 calc R U . . .
H21C H 0.368796 0.825528 0.956034 0.250 Uiso 1 1 calc R U . . .
C9 C 0.4723(2) 0.0440(5) 1.0570(4) 0.163(3) Uani 1 1 d . . . . .
H9 H 0.465861 -0.016595 1.035380 0.196 Uiso 1 1 calc R U . . .
C41 C 0.3109(6) 0.9095(10) 0.7775(7) 0.128(5) Uani 0.5 1 d . . P F -1
H41A H 0.340568 0.923597 0.801588 0.153 Uiso 0.25 1 calc R U P F -1
H41B H 0.299609 0.956440 0.739723 0.153 Uiso 0.25 1 calc R U P F -1
H41C H 0.294823 0.912044 0.812248 0.153 Uiso 0.25 1 calc R U P F -1
H41D H 0.282766 0.937790 0.767451 0.153 Uiso 0.25 1 calc R U P F -1
H41E H 0.323724 0.904947 0.829317 0.153 Uiso 0.25 1 calc R U P F -1
H41F H 0.328510 0.949344 0.756791 0.153 Uiso 0.25 1 calc R U P F -1
C34 C 0.2134(2) 0.8145(5) 0.6612(3) 0.0823(5) Uani 0.5 1 d . . P F 1
H34A H 0.191551 0.778823 0.675689 0.099 Uiso 0.5 1 calc R U P F 1
H34B H 0.211201 0.882571 0.672197 0.099 Uiso 0.5 1 calc R U P F 1
O7 O 0.32208(12) 0.3709(2) 0.6388(2) 0.1251(11) Uani 1 1 d D . . . .
H7A H 0.3434(15) 0.372(4) 0.681(2) 0.188 Uiso 1 1 d D U . . .
H7B H 0.3100(18) 0.427(3) 0.639(3) 0.188 Uiso 1 1 d D U . . .
C35 C 0.2494(3) 0.8454(5) 0.6371(4) 0.0823(5) Uani 0.5 1 d . . P F -1
H35A H 0.273130 0.848731 0.615999 0.099 Uiso 0.5 1 calc R U P F -1
H35B H 0.243629 0.909848 0.651999 0.099 Uiso 0.5 1 calc R U P F -1
C40 C 0.3072(2) 0.8101(5) 0.7444(4) 0.0823(5) Uani 0.5 1 d . . P F -1
H40A H 0.319596 0.764054 0.783122 0.099 Uiso 0.5 1 calc R U P F -1
H40B H 0.324367 0.808325 0.710802 0.099 Uiso 0.5 1 calc R U P F -1
C39 C 0.2933(3) 0.8345(5) 0.7005(4) 0.0823(5) Uani 0.5 1 d . . P F 1
H39A H 0.292679 0.842273 0.649912 0.099 Uiso 0.5 1 calc R U P F 1
H39B H 0.319736 0.800864 0.725096 0.099 Uiso 0.5 1 calc R U P F 1
C37 C 0.2574(3) 0.7565(6) 0.7803(4) 0.0823(5) Uani 0.5 1 d D . P F 1
H37A H 0.285987 0.741282 0.811570 0.099 Uiso 0.5 1 calc R U P F 1
H37B H 0.247827 0.815161 0.798626 0.099 Uiso 0.5 1 calc R U P F 1
C36 C 0.2321(3) 0.7816(5) 0.7415(4) 0.0823(5) Uani 0.5 1 d D . P F -1
H36A H 0.202830 0.780134 0.709235 0.099 Uiso 0.5 1 calc R U P F -1
H36B H 0.236320 0.843329 0.766877 0.099 Uiso 0.5 1 calc R U P F -1
C42 C 0.2959(5) 0.9352(10) 0.7338(8) 0.132(5) Uani 0.5 1 d . . P F 1
H42A H 0.320950 0.967971 0.728797 0.159 Uiso 0.25 1 calc R U P F 1
H42B H 0.270644 0.971459 0.709049 0.159 Uiso 0.25 1 calc R U P F 1
H42C H 0.297843 0.929832 0.784628 0.159 Uiso 0.25 1 calc R U P F 1
H42D H 0.272008 0.944870 0.752852 0.159 Uiso 0.25 1 calc R U P F 1
H42E H 0.322314 0.941382 0.772601 0.159 Uiso 0.25 1 calc R U P F 1
H42F H 0.295115 0.983009 0.697021 0.159 Uiso 0.25 1 calc R U P F 1
C38 C 0.2379(7) 0.7012(13) 0.7962(12) 0.123(7) Uani 0.5 1 d D . P F -1
H38A H 0.217675 0.708821 0.823553 0.147 Uiso 0.25 1 calc R U P F -1
H38B H 0.233179 0.640033 0.771217 0.147 Uiso 0.25 1 calc R U P F -1
H38C H 0.266652 0.703194 0.828827 0.147 Uiso 0.25 1 calc R U P F -1
H38D H 0.260662 0.659211 0.792178 0.147 Uiso 0.25 1 calc R U P F -1
H38E H 0.245158 0.727999 0.844514 0.147 Uiso 0.25 1 calc R U P F -1
H38F H 0.211686 0.664838 0.786904 0.147 Uiso 0.25 1 calc R U P F -1
C43 C 0.2271(7) 0.6742(15) 0.7836(11) 0.112(6) Uani 0.5 1 d D . P F 1
H43A H 0.226732 0.665365 0.833083 0.135 Uiso 0.25 1 calc R U P F 1
H43B H 0.198637 0.689508 0.753407 0.135 Uiso 0.25 1 calc R U P F 1
H43C H 0.236780 0.615662 0.766345 0.135 Uiso 0.25 1 calc R U P F 1
H43D H 0.214701 0.648325 0.735474 0.135 Uiso 0.25 1 calc R U P F 1
H43E H 0.242796 0.624182 0.815150 0.135 Uiso 0.25 1 calc R U P F 1
H43F H 0.204653 0.698028 0.802212 0.135 Uiso 0.25 1 calc R U P F 1
C44 C 0.41114(19) 0.6252(5) 1.0428(3) 0.1146(12) Uani 0.75 1 d . . P E -1
H44A H 0.392510 0.591910 1.066315 0.138 Uiso 0.75 1 calc R U P E -1
H44B H 0.417732 0.688974 1.064602 0.138 Uiso 0.75 1 calc R U P E -1
H4 H 0.4261(19) 0.618(4) 0.695(3) 0.15(2) Uiso 1 1 d . . . . .


_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 O1 1.9201(19) . ?
Cu1 N1 2.006(2) . ?
Cu1 N4 1.917(2) . ?
Cu1 O2 2.435(3) . ?
Cu1 N5 2.113(3) . ?
Cu2 O6 1.904(3) . ?
Cu2 N3 2.004(2) . ?
Cu2 N6 1.917(3) . ?
Cu2 N7 2.105(3) . ?
Cu2 O5 2.447(3) . ?
O1 C22 1.302(3) . ?
N1 N2 1.330(3) . ?
N1 C1 1.344(4) . ?
N4 C32 1.283(4) . ?
N4 C33 1.467(4) . ?
N2 N3 1.335(3) . ?
O6 C5 1.317(5) . ?
O2 C4 1.230(5) . ?
N3 C2 1.339(4) . ?
C31 C22 1.408(4) . ?
C31 C30 1.450(4) . ?
C31 C32 1.424(4) . ?
N5 C34 1.572(8) . ?
N5 C35 1.536(7) . ?
N5 C40 1.602(8) . ?
N5 C39 1.381(8) . ?
N5 C37 1.546(8) . ?
N5 C36 1.335(7) . ?
N6 C15 1.271(5) . ?
N6 C16 1.458(5) . ?
C22 C23 1.424(4) . ?
O3 C4 1.276(5) . ?
N7 C18 1.533(5) . ?
N7 C17 1.737(17) . ?
N7 C20 1.464(6) . ?
N7 C44 1.476(6) . ?
C30 C25 1.415(4) . ?
C30 C29 1.412(5) . ?
C32 H32 0.9300 . ?
C25 C24 1.417(5) . ?
C25 C26 1.415(5) . ?
C1 C2 1.360(5) . ?
C1 C4 1.484(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(4) . ?
C24 H24 0.9300 . ?
C2 C3 1.490(5) . ?
O5 C3 1.222(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.418(6) . ?
C14 C5 1.406(5) . ?
C14 C13 1.435(6) . ?
O4 C3 1.264(6) . ?
O4 H4 0.97(6) . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.499(7) . ?
C33 C35 1.574(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.369(6) . ?
C5 C6 1.409(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.441(6) . ?
C13 C12 1.423(6) . ?
C13 C8 1.396(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.31(2) . ?
C16 C44 1.580(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.399(9) . ?
C8 C7 1.406(8) . ?
C8 C9 1.415(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(7) . ?
C28 H28 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C44 1.42(2) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.376(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.307(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
C41 C40 1.500(15) . ?
C41 C39 1.754(14) . ?
C41 C42 0.908(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.444(10) . ?
C34 C36 1.547(9) . ?
O7 H7A 0.897(19) . ?
O7 H7B 0.866(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C39 1.585(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 0.896(9) . ?
C40 C42 1.764(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C42 1.521(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 0.996(9) . ?
C37 C38 1.091(18) . ?
C37 C43 1.516(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C38 1.500(14) . ?
C36 C43 1.718(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C38 C43 0.52(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 89.87(9) . . ?
O1 Cu1 O2 94.82(9) . . ?
O1 Cu1 N5 166.58(11) . . ?
N1 Cu1 O2 75.57(9) . . ?
N1 Cu1 N5 95.36(10) . . ?
N4 Cu1 O1 91.98(10) . . ?
N4 Cu1 N1 174.50(11) . . ?
N4 Cu1 O2 99.11(11) . . ?
N4 Cu1 N5 83.96(11) . . ?
N5 Cu1 O2 98.45(11) . . ?
O6 Cu2 N3 93.40(11) . . ?
O6 Cu2 N6 91.61(13) . . ?
O6 Cu2 N7 160.33(13) . . ?
O6 Cu2 O5 97.49(15) . . ?
N3 Cu2 N7 93.46(11) . . ?
N3 Cu2 O5 75.30(10) . . ?
N6 Cu2 N3 171.10(14) . . ?
N6 Cu2 N7 84.18(13) . . ?
N6 Cu2 O5 96.77(13) . . ?
N7 Cu2 O5 102.08(14) . . ?
C22 O1 Cu1 128.06(17) . . ?
N2 N1 Cu1 133.32(17) . . ?
N2 N1 C1 109.0(2) . . ?
C1 N1 Cu1 117.52(19) . . ?
C32 N4 Cu1 127.0(2) . . ?
C32 N4 C33 119.0(3) . . ?
C33 N4 Cu1 114.0(2) . . ?
N1 N2 N3 107.8(2) . . ?
C5 O6 Cu2 128.0(2) . . ?
C4 O2 Cu1 108.5(2) . . ?
N2 N3 Cu2 132.65(18) . . ?
N2 N3 C2 108.9(2) . . ?
C2 N3 Cu2 117.87(19) . . ?
C22 C31 C30 119.8(3) . . ?
C22 C31 C32 121.4(3) . . ?
C32 C31 C30 118.7(3) . . ?
C34 N5 Cu1 102.5(3) . . ?
C34 N5 C40 141.6(4) . . ?
C35 N5 Cu1 101.2(3) . . ?
C35 N5 C34 55.4(4) . . ?
C35 N5 C40 99.3(4) . . ?
C35 N5 C37 145.9(4) . . ?
C40 N5 Cu1 111.2(3) . . ?
C39 N5 Cu1 112.8(3) . . ?
C39 N5 C34 115.4(5) . . ?
C39 N5 C35 65.6(4) . . ?
C39 N5 C40 34.0(4) . . ?
C39 N5 C37 112.1(5) . . ?
C37 N5 Cu1 110.0(3) . . ?
C37 N5 C34 103.3(4) . . ?
C37 N5 C40 82.3(4) . . ?
C36 N5 Cu1 116.7(4) . . ?
C36 N5 C34 63.7(4) . . ?
C36 N5 C35 113.2(5) . . ?
C36 N5 C40 113.2(5) . . ?
C36 N5 C39 129.3(5) . . ?
C36 N5 C37 39.6(4) . . ?
C15 N6 Cu2 127.8(3) . . ?
C15 N6 C16 119.1(3) . . ?
C16 N6 Cu2 112.9(3) . . ?
O1 C22 C31 124.8(2) . . ?
O1 C22 C23 116.9(2) . . ?
C31 C22 C23 118.3(3) . . ?
C18 N7 Cu2 107.6(2) . . ?
C18 N7 C17 152.9(7) . . ?
C17 N7 Cu2 92.2(6) . . ?
C20 N7 Cu2 112.1(3) . . ?
C20 N7 C18 107.5(4) . . ?
C20 N7 C17 80.5(8) . . ?
C20 N7 C44 118.2(4) . . ?
C44 N7 Cu2 106.7(3) . . ?
C44 N7 C18 103.9(4) . . ?
C44 N7 C17 51.5(7) . . ?
C25 C30 C31 119.3(3) . . ?
C29 C30 C31 123.5(3) . . ?
C29 C30 C25 117.1(3) . . ?
N4 C32 C31 126.7(3) . . ?
N4 C32 H32 116.7 . . ?
C31 C32 H32 116.7 . . ?
C30 C25 C24 118.9(3) . . ?
C30 C25 C26 120.4(3) . . ?
C26 C25 C24 120.7(3) . . ?
N1 C1 C2 107.0(3) . . ?
N1 C1 C4 120.1(3) . . ?
C2 C1 C4 132.9(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
N3 C2 C1 107.4(3) . . ?
N3 C2 C3 119.9(3) . . ?
C1 C2 C3 132.6(4) . . ?
C3 O5 Cu2 108.3(2) . . ?
N6 C15 H15 116.8 . . ?
N6 C15 C14 126.4(3) . . ?
C14 C15 H15 116.8 . . ?
C15 C14 C13 118.7(4) . . ?
C5 C14 C15 121.2(4) . . ?
C5 C14 C13 120.0(4) . . ?
C3 O4 H4 116(3) . . ?
O2 C4 O3 125.2(4) . . ?
O2 C4 C1 118.3(3) . . ?
O3 C4 C1 116.5(4) . . ?
N4 C33 H33C 110.8 . . ?
N4 C33 H33D 110.8 . . ?
N4 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
N4 C33 C34 104.9(4) . . ?
N4 C33 C35 110.4(4) . . ?
H33C C33 H33D 108.9 . . ?
H33C C33 H33A 53.7 . . ?
H33C C33 H33B 56.9 . . ?
H33D C33 H33A 139.6 . . ?
H33D C33 H33B 55.9 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33C 110.8 . . ?
C34 C33 H33D 110.8 . . ?
C34 C33 H33A 59.1 . . ?
C34 C33 H33B 145.6 . . ?
C34 C33 C35 56.0(4) . . ?
C35 C33 H33C 138.8 . . ?
C35 C33 H33D 56.6 . . ?
C35 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
O6 C5 C14 124.7(4) . . ?
O6 C5 C6 116.9(4) . . ?
C14 C5 C6 118.4(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
N7 C18 H18A 108.5 . . ?
N7 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 N7 115.1(4) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C12 C13 C14 122.4(5) . . ?
C8 C13 C14 120.2(4) . . ?
C8 C13 C12 117.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C3 C2 118.4(4) . . ?
O5 C3 O4 125.6(4) . . ?
O4 C3 C2 116.0(4) . . ?
N6 C16 H16C 109.3 . . ?
N6 C16 H16D 109.3 . . ?
N6 C16 H16A 110.7 . . ?
N6 C16 H16B 110.7 . . ?
N6 C16 C44 105.4(3) . . ?
H16C C16 H16D 108.0 . . ?
H16C C16 H16A 140.0 . . ?
H16C C16 H16B 55.7 . . ?
H16D C16 H16A 58.2 . . ?
H16D C16 H16B 54.5 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 N6 111.6(8) . . ?
C17 C16 H16C 109.3 . . ?
C17 C16 H16D 109.3 . . ?
C17 C16 H16A 54.4 . . ?
C17 C16 H16B 137.7 . . ?
C17 C16 C44 57.8(9) . . ?
C44 C16 H16C 57.2 . . ?
C44 C16 H16D 145.2 . . ?
C44 C16 H16A 110.7 . . ?
C44 C16 H16B 110.7 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 H12 120.8 . . ?
C13 C8 C7 118.6(5) . . ?
C13 C8 C9 120.2(6) . . ?
C7 C8 C9 121.2(7) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N7 C17 H17A 110.5 . . ?
N7 C17 H17B 110.5 . . ?
C16 C17 N7 106.0(13) . . ?
C16 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C16 C17 C44 70.7(11) . . ?
H17A C17 H17B 108.7 . . ?
C44 C17 N7 54.7(7) . . ?
C44 C17 H17A 163.3 . . ?
C44 C17 H17B 85.5 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C12 C11 H11 118.6 . . ?
C10 C11 C12 122.8(8) . . ?
C10 C11 H11 118.6 . . ?
N7 C20 H20A 107.4 . . ?
N7 C20 H20B 107.4 . . ?
N7 C20 C21 119.5(4) . . ?
H20A C20 H20B 107.0 . . ?
C21 C20 H20A 107.4 . . ?
C21 C20 H20B 107.4 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.7(8) . . ?
C9 C10 H10 120.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.5(8) . . ?
C10 C9 H9 118.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C40 C41 H41D 109.5 . . ?
C40 C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
C40 C41 C39 30.7(4) . . ?
C39 C41 H41A 123.9 . . ?
C39 C41 H41B 78.8 . . ?
C39 C41 H41C 119.7 . . ?
C39 C41 H41D 90.9 . . ?
C39 C41 H41E 140.1 . . ?
C39 C41 H41F 94.5 . . ?
C42 C41 H41A 123.7 . . ?
C42 C41 H41B 19.7 . . ?
C42 C41 H41C 111.8 . . ?
C42 C41 H41D 55.6 . . ?
C42 C41 H41E 158.8 . . ?
C42 C41 H41F 67.6 . . ?
C42 C41 C40 90.8(16) . . ?
C42 C41 C39 60.1(14) . . ?
N5 C34 H34A 110.7 . . ?
N5 C34 H34B 110.7 . . ?
C33 C34 N5 105.4(5) . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
C33 C34 C36 150.4(6) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 N5 61.1(4) . . ?
C35 C34 C33 64.6(4) . . ?
C35 C34 H34A 166.7 . . ?
C35 C34 H34B 84.4 . . ?
C35 C34 C36 106.7(6) . . ?
C36 C34 N5 50.7(4) . . ?
C36 C34 H34A 70.9 . . ?
C36 C34 H34B 95.8 . . ?
H7A O7 H7B 103(4) . . ?
N5 C35 C33 103.5(5) . . ?
N5 C35 H35A 111.1 . . ?
N5 C35 H35B 111.1 . . ?
N5 C35 C39 52.5(4) . . ?
C33 C35 H35A 111.1 . . ?
C33 C35 H35B 111.1 . . ?
C33 C35 C39 151.3(6) . . ?
C34 C35 N5 63.6(4) . . ?
C34 C35 C33 59.4(4) . . ?
C34 C35 H35A 164.8 . . ?
C34 C35 H35B 86.0 . . ?
C34 C35 C39 111.0(6) . . ?
H35A C35 H35B 109.0 . . ?
C39 C35 H35A 71.3 . . ?
C39 C35 H35B 94.0 . . ?
N5 C40 H40A 108.2 . . ?
N5 C40 H40B 108.2 . . ?
N5 C40 C42 96.0(7) . . ?
C41 C40 N5 116.2(8) . . ?
C41 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
C41 C40 C42 31.0(6) . . ?
H40A C40 H40B 107.4 . . ?
C39 C40 N5 59.3(7) . . ?
C39 C40 C41 90.5(9) . . ?
C39 C40 H40A 161.1 . . ?
C39 C40 H40B 67.4 . . ?
C39 C40 C42 59.6(8) . . ?
C42 C40 H40A 139.1 . . ?
C42 C40 H40B 95.1 . . ?
N5 C39 C41 113.8(8) . . ?
N5 C39 C35 61.9(4) . . ?
N5 C39 H39A 107.5 . . ?
N5 C39 H39B 107.5 . . ?
N5 C39 C42 119.2(8) . . ?
C41 C39 H39A 132.9 . . ?
C41 C39 H39B 81.4 . . ?
C35 C39 C41 126.0(7) . . ?
C35 C39 H39A 58.2 . . ?
C35 C39 H39B 152.5 . . ?
C40 C39 N5 86.7(8) . . ?
C40 C39 C41 58.8(8) . . ?
C40 C39 C35 148.0(10) . . ?
C40 C39 H39A 146.8 . . ?
C40 C39 H39B 39.9 . . ?
C40 C39 C42 89.9(9) . . ?
H39A C39 H39B 107.0 . . ?
C42 C39 C41 31.1(6) . . ?
C42 C39 C35 99.4(8) . . ?
C42 C39 H39A 107.5 . . ?
C42 C39 H39B 107.5 . . ?
N5 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 N5 58.7(6) . . ?
C36 C37 H37A 165.8 . . ?
C36 C37 H37B 72.3 . . ?
C36 C37 C38 91.8(12) . . ?
C36 C37 C43 83.5(12) . . ?
C38 C37 N5 125.5(14) . . ?
C38 C37 H37A 101.9 . . ?
C38 C37 H37B 102.0 . . ?
C38 C37 C43 13(2) . . ?
C43 C37 N5 112.1(9) . . ?
C43 C37 H37A 109.2 . . ?
C43 C37 H37B 109.2 . . ?
N5 C36 C34 65.6(4) . . ?
N5 C36 H36A 109.2 . . ?
N5 C36 H36B 109.2 . . ?
N5 C36 C38 112.0(9) . . ?
N5 C36 C43 112.0(9) . . ?
C34 C36 H36A 49.3 . . ?
C34 C36 H36B 101.4 . . ?
C34 C36 C43 131.0(9) . . ?
C37 C36 N5 81.7(7) . . ?
C37 C36 C34 147.3(9) . . ?
C37 C36 H36A 155.4 . . ?
C37 C36 H36B 88.1 . . ?
C37 C36 C38 46.6(9) . . ?
C37 C36 C43 61.3(9) . . ?
H36A C36 H36B 107.9 . . ?
C38 C36 C34 147.6(11) . . ?
C38 C36 H36A 109.2 . . ?
C38 C36 H36B 109.2 . . ?
C38 C36 C43 16.9(15) . . ?
C43 C36 H36A 94.1 . . ?
C43 C36 H36B 122.8 . . ?
C41 C42 C40 58.2(14) . . ?
C41 C42 C39 88.8(17) . . ?
C41 C42 H42A 92.1 . . ?
C41 C42 H42B 144.0 . . ?
C41 C42 H42C 34.6 . . ?
C40 C42 H42A 108.6 . . ?
C40 C42 H42B 133.2 . . ?
C40 C42 H42C 81.8 . . ?
C39 C42 C40 30.5(4) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C37 C38 C36 41.6(7) . . ?
C37 C38 H38A 128.6 . . ?
C37 C38 H38B 119.8 . . ?
C37 C38 H38C 68.2 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C43 C38 C37 138(5) . . ?
C43 C38 C36 106(4) . . ?
C43 C38 H38A 81.6 . . ?
C43 C38 H38B 32.0 . . ?
C43 C38 H38C 136.0 . . ?
C43 C38 H38D 87.8 . . ?
C43 C38 H38E 131.7 . . ?
C43 C38 H38F 25.5 . . ?
C37 C43 C36 35.2(5) . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
C36 C43 H43A 127.1 . . ?
C36 C43 H43B 74.6 . . ?
C36 C43 H43C 118.7 . . ?
C38 C43 C37 29(3) . . ?
C38 C43 C36 57(3) . . ?
C38 C43 H43A 80.5 . . ?
C38 C43 H43B 121.5 . . ?
C38 C43 H43C 121.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
N7 C44 C16 106.3(4) . . ?
N7 C44 H44A 110.5 . . ?
N7 C44 H44B 110.5 . . ?
C16 C44 H44A 110.5 . . ?
C16 C44 H44B 110.5 . . ?
C17 C44 N7 73.8(7) . . ?
C17 C44 C16 51.5(8) . . ?
C17 C44 H44A 160.9 . . ?
C17 C44 H44B 86.2 . . ?
H44A C44 H44B 108.7 . . ?

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 O1 C22 C31 -4.4(4) . . . . ?
Cu1 O1 C22 C23 174.3(2) . . . . ?
Cu1 N1 N2 N3 -174.6(2) . . . . ?
Cu1 N1 C1 C2 175.4(2) . . . . ?
Cu1 N1 C1 C4 -2.5(4) . . . . ?
Cu1 N4 C32 C31 -2.0(5) . . . . ?
Cu1 N4 C33 C34 -42.9(5) . . . . ?
Cu1 N4 C33 C35 15.9(5) . . . . ?
Cu1 O2 C4 O3 -178.8(3) . . . . ?
Cu1 O2 C4 C1 0.0(4) . . . . ?
Cu1 N5 C34 C33 -46.3(5) . . . . ?
Cu1 N5 C34 C35 -95.1(4) . . . . ?
Cu1 N5 C34 C36 113.8(4) . . . . ?
Cu1 N5 C35 C33 52.3(4) . . . . ?
Cu1 N5 C35 C34 97.6(4) . . . . ?
Cu1 N5 C35 C39 -110.1(4) . . . . ?
Cu1 N5 C40 C41 173.3(8) . . . . ?
Cu1 N5 C40 C39 99.6(7) . . . . ?
Cu1 N5 C40 C42 148.8(5) . . . . ?
Cu1 N5 C39 C41 -148.2(6) . . . . ?
Cu1 N5 C39 C35 92.4(4) . . . . ?
Cu1 N5 C39 C40 -94.5(6) . . . . ?
Cu1 N5 C39 C42 177.4(8) . . . . ?
Cu1 N5 C37 C36 -108.1(6) . . . . ?
Cu1 N5 C37 C38 -40.9(14) . . . . ?
Cu1 N5 C37 C43 -41.0(12) . . . . ?
Cu1 N5 C36 C34 -91.3(4) . . . . ?
Cu1 N5 C36 C37 89.5(7) . . . . ?
Cu1 N5 C36 C38 53.5(12) . . . . ?
Cu1 N5 C36 C43 35.2(10) . . . . ?
Cu2 O6 C5 C14 -2.7(6) . . . . ?
Cu2 O6 C5 C6 177.9(4) . . . . ?
Cu2 N3 C2 C1 -172.2(2) . . . . ?
Cu2 N3 C2 C3 4.7(5) . . . . ?
Cu2 N6 C15 C14 4.5(6) . . . . ?
Cu2 N6 C16 C17 -17.9(11) . . . . ?
Cu2 N6 C16 C44 43.1(5) . . . . ?
Cu2 N7 C18 C19 36.9(4) . . . . ?
Cu2 N7 C17 C16 -58.3(11) . . . . ?
Cu2 N7 C17 C44 -109.7(6) . . . . ?
Cu2 N7 C20 C21 179.5(5) . . . . ?
Cu2 N7 C44 C16 38.8(5) . . . . ?
Cu2 N7 C44 C17 79.2(9) . . . . ?
Cu2 O5 C3 C2 -0.6(6) . . . . ?
Cu2 O5 C3 O4 178.5(6) . . . . ?
O1 C22 C23 C24 -178.9(3) . . . . ?
N1 N2 N3 Cu2 170.1(2) . . . . ?
N1 N2 N3 C2 -0.4(3) . . . . ?
N1 C1 C2 N3 0.6(4) . . . . ?
N1 C1 C2 C3 -175.8(4) . . . . ?
N1 C1 C4 O2 1.5(5) . . . . ?
N1 C1 C4 O3 -179.6(3) . . . . ?
N4 C33 C34 N5 58.1(5) . . . . ?
N4 C33 C34 C35 104.8(5) . . . . ?
N4 C33 C34 C36 25.9(15) . . . . ?
N4 C33 C35 N5 -46.9(5) . . . . ?
N4 C33 C35 C34 -94.5(5) . . . . ?
N4 C33 C35 C39 -17.0(14) . . . . ?
N2 N1 C1 C2 -0.8(3) . . . . ?
N2 N1 C1 C4 -178.7(3) . . . . ?
N2 N3 C2 C1 -0.1(4) . . . . ?
N2 N3 C2 C3 176.8(4) . . . . ?
O6 C5 C6 C7 179.3(5) . . . . ?
N3 C2 C3 O5 -2.4(7) . . . . ?
N3 C2 C3 O4 178.4(5) . . . . ?
C31 C22 C23 C24 -0.1(4) . . . . ?
C31 C30 C25 C24 0.1(4) . . . . ?
C31 C30 C25 C26 -179.0(3) . . . . ?
C31 C30 C29 C28 178.9(4) . . . . ?
N5 C34 C35 C33 126.6(4) . . . . ?
N5 C34 C35 C39 -23.2(4) . . . . ?
N5 C34 C36 C37 1.5(14) . . . . ?
N5 C34 C36 C38 -93.1(18) . . . . ?
N5 C34 C36 C43 -98.7(12) . . . . ?
N5 C35 C39 C41 -100.3(10) . . . . ?
N5 C35 C39 C40 -13.0(15) . . . . ?
N5 C35 C39 C42 -118.2(8) . . . . ?
N5 C40 C39 C41 120.5(8) . . . . ?
N5 C40 C39 C35 11.5(13) . . . . ?
N5 C40 C39 C42 119.3(8) . . . . ?
N5 C40 C42 C41 133(2) . . . . ?
N5 C40 C42 C39 -49.0(8) . . . . ?
N5 C39 C42 C41 88(2) . . . . ?
N5 C39 C42 C40 86.2(9) . . . . ?
N5 C37 C36 C34 -1.4(13) . . . . ?
N5 C37 C36 C38 131.3(14) . . . . ?
N5 C37 C36 C43 120.8(9) . . . . ?
N5 C37 C38 C36 -52.1(9) . . . . ?
N5 C37 C38 C43 0(8) . . . . ?
N5 C37 C43 C36 -52.4(7) . . . . ?
N5 C37 C43 C38 180(100) . . . . ?
N5 C36 C38 C37 53.3(14) . . . . ?
N5 C36 C38 C43 -93(5) . . . . ?
N5 C36 C43 C37 66.4(9) . . . . ?
N5 C36 C43 C38 93(5) . . . . ?
N6 C15 C14 C5 -2.2(6) . . . . ?
N6 C15 C14 C13 178.9(4) . . . . ?
N6 C16 C17 N7 52.6(12) . . . . ?
N6 C16 C17 C44 95.1(7) . . . . ?
N6 C16 C44 N7 -53.4(6) . . . . ?
N6 C16 C44 C17 -106.1(9) . . . . ?
C22 C31 C30 C25 -1.6(4) . . . . ?
C22 C31 C30 C29 178.7(3) . . . . ?
C22 C31 C32 N4 2.2(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
N7 C17 C44 C16 127.3(8) . . . . ?
C30 C31 C22 O1 -179.6(3) . . . . ?
C30 C31 C22 C23 1.6(4) . . . . ?
C30 C31 C32 N4 -177.0(3) . . . . ?
C30 C25 C24 C23 1.4(5) . . . . ?
C30 C25 C26 C27 0.3(6) . . . . ?
C30 C29 C28 C27 -0.1(8) . . . . ?
C32 N4 C33 C34 137.4(4) . . . . ?
C32 N4 C33 C35 -163.8(4) . . . . ?
C32 C31 C22 O1 1.1(4) . . . . ?
C32 C31 C22 C23 -177.6(3) . . . . ?
C32 C31 C30 C25 177.6(3) . . . . ?
C32 C31 C30 C29 -2.0(5) . . . . ?
C25 C30 C29 C28 -0.8(6) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C1 N1 N2 N3 0.8(3) . . . . ?
C1 C2 C3 O5 173.5(5) . . . . ?
C1 C2 C3 O4 -5.7(8) . . . . ?
C24 C25 C26 C27 -178.8(4) . . . . ?
C2 C1 C4 O2 -175.7(4) . . . . ?
C2 C1 C4 O3 3.3(6) . . . . ?
C15 N6 C16 C17 167.5(10) . . . . ?
C15 N6 C16 C44 -131.6(4) . . . . ?
C15 C14 C5 O6 1.2(6) . . . . ?
C15 C14 C5 C6 -179.3(4) . . . . ?
C15 C14 C13 C12 0.8(6) . . . . ?
C15 C14 C13 C8 179.8(4) . . . . ?
C14 C5 C6 C7 -0.2(8) . . . . ?
C14 C13 C12 C11 -179.3(5) . . . . ?
C14 C13 C8 C7 -0.8(7) . . . . ?
C14 C13 C8 C9 178.2(5) . . . . ?
C4 C1 C2 N3 178.0(3) . . . . ?
C4 C1 C2 C3 1.7(7) . . . . ?
C33 N4 C32 C31 177.7(3) . . . . ?
C33 C34 C35 N5 -126.6(4) . . . . ?
C33 C34 C35 C39 -149.9(6) . . . . ?
C33 C34 C36 N5 41.6(13) . . . . ?
C33 C34 C36 C37 43(2) . . . . ?
C33 C34 C36 C38 -52(3) . . . . ?
C33 C34 C36 C43 -57(2) . . . . ?
C33 C35 C39 N5 -37.8(12) . . . . ?
C33 C35 C39 C41 -138.1(12) . . . . ?
C33 C35 C39 C40 -51(2) . . . . ?
C33 C35 C39 C42 -155.9(12) . . . . ?
C29 C30 C25 C24 179.8(3) . . . . ?
C29 C30 C25 C26 0.7(5) . . . . ?
C5 C14 C13 C12 -178.1(4) . . . . ?
C5 C14 C13 C8 1.0(6) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C26 C25 C24 C23 -179.5(3) . . . . ?
C26 C27 C28 C29 1.2(9) . . . . ?
C18 N7 C17 C16 79.6(19) . . . . ?
C18 N7 C17 C44 28.2(19) . . . . ?
C18 N7 C20 C21 61.4(6) . . . . ?
C18 N7 C44 C16 152.4(4) . . . . ?
C18 N7 C44 C17 -167.2(9) . . . . ?
C13 C14 C5 O6 -179.9(4) . . . . ?
C13 C14 C5 C6 -0.4(6) . . . . ?
C13 C12 C11 C10 0.4(11) . . . . ?
C13 C8 C7 C6 0.2(9) . . . . ?
C13 C8 C9 C10 1.8(11) . . . . ?
C16 N6 C15 C14 178.3(4) . . . . ?
C16 C17 C44 N7 -127.3(8) . . . . ?
C12 C13 C8 C7 178.3(5) . . . . ?
C12 C13 C8 C9 -2.7(7) . . . . ?
C12 C11 C10 C9 -1.4(14) . . . . ?
C8 C13 C12 C11 1.6(7) . . . . ?
C17 N7 C18 C19 -98.5(16) . . . . ?
C17 N7 C20 C21 -92.0(8) . . . . ?
C17 N7 C44 C16 -40.4(9) . . . . ?
C17 C16 C44 N7 52.7(9) . . . . ?
C7 C8 C9 C10 -179.2(7) . . . . ?
C11 C10 C9 C8 0.3(14) . . . . ?
C20 N7 C18 C19 157.8(4) . . . . ?
C20 N7 C17 C16 -170.4(11) . . . . ?
C20 N7 C17 C44 138.2(7) . . . . ?
C20 N7 C44 C16 -88.6(5) . . . . ?
C20 N7 C44 C17 -48.2(9) . . . . ?
C9 C8 C7 C6 -178.8(6) . . . . ?
C41 C40 C39 N5 -120.5(8) . . . . ?
C41 C40 C39 C35 -109.0(16) . . . . ?
C41 C40 C39 C42 -1.3(13) . . . . ?
C41 C40 C42 C39 178(3) . . . . ?
C41 C39 C42 C40 -2(2) . . . . ?
C34 N5 C35 C33 -45.2(4) . . . . ?
C34 N5 C35 C39 152.4(5) . . . . ?
C34 N5 C40 C41 23.5(12) . . . . ?
C34 N5 C40 C39 -50.2(10) . . . . ?
C34 N5 C40 C42 -1.1(9) . . . . ?
C34 N5 C39 C41 94.5(7) . . . . ?
C34 N5 C39 C35 -25.0(5) . . . . ?
C34 N5 C39 C40 148.1(6) . . . . ?
C34 N5 C39 C42 60.1(10) . . . . ?
C34 N5 C37 C36 0.7(7) . . . . ?
C34 N5 C37 C38 68.0(14) . . . . ?
C34 N5 C37 C43 67.8(12) . . . . ?
C34 N5 C36 C37 -179.2(8) . . . . ?
C34 N5 C36 C38 144.7(12) . . . . ?
C34 N5 C36 C43 126.5(10) . . . . ?
C34 C33 C35 N5 47.6(4) . . . . ?
C34 C33 C35 C39 77.6(12) . . . . ?
C34 C35 C39 N5 26.4(5) . . . . ?
C34 C35 C39 C41 -73.9(11) . . . . ?
C34 C35 C39 C40 13.4(18) . . . . ?
C34 C35 C39 C42 -91.8(9) . . . . ?
C34 C36 C38 C37 132.1(17) . . . . ?
C34 C36 C38 C43 -15(6) . . . . ?
C34 C36 C43 C37 142.6(11) . . . . ?
C34 C36 C43 C38 170(4) . . . . ?
C35 N5 C34 C33 48.8(5) . . . . ?
C35 N5 C34 C36 -151.1(6) . . . . ?
C35 N5 C40 C41 67.4(9) . . . . ?
C35 N5 C40 C39 -6.3(7) . . . . ?
C35 N5 C40 C42 42.8(7) . . . . ?
C35 N5 C39 C41 119.5(8) . . . . ?
C35 N5 C39 C40 173.1(8) . . . . ?
C35 N5 C39 C42 85.1(9) . . . . ?
C35 N5 C37 C36 46.9(11) . . . . ?
C35 N5 C37 C38 114.1(15) . . . . ?
C35 N5 C37 C43 114.0(13) . . . . ?
C35 N5 C36 C34 25.6(5) . . . . ?
C35 N5 C36 C37 -153.6(6) . . . . ?
C35 N5 C36 C38 170.4(11) . . . . ?
C35 N5 C36 C43 152.1(9) . . . . ?
C35 C33 C34 N5 -46.7(4) . . . . ?
C35 C33 C34 C36 -78.9(13) . . . . ?
C35 C34 C36 N5 -26.2(5) . . . . ?
C35 C34 C36 C37 -24.7(17) . . . . ?
C35 C34 C36 C38 -119.3(18) . . . . ?
C35 C34 C36 C43 -124.9(12) . . . . ?
C35 C39 C42 C41 151(2) . . . . ?
C35 C39 C42 C40 149.2(10) . . . . ?
C40 N5 C34 C33 105.0(7) . . . . ?
C40 N5 C34 C35 56.2(7) . . . . ?
C40 N5 C34 C36 -94.9(7) . . . . ?
C40 N5 C35 C33 166.3(4) . . . . ?
C40 N5 C35 C34 -148.5(4) . . . . ?
C40 N5 C35 C39 3.9(4) . . . . ?
C40 N5 C39 C41 -53.6(8) . . . . ?
C40 N5 C39 C35 -173.1(8) . . . . ?
C40 N5 C39 C42 -88.1(10) . . . . ?
C40 N5 C37 C36 142.1(7) . . . . ?
C40 N5 C37 C38 -150.7(14) . . . . ?
C40 N5 C37 C43 -150.8(12) . . . . ?
C40 N5 C36 C34 137.7(5) . . . . ?
C40 N5 C36 C37 -41.5(7) . . . . ?
C40 N5 C36 C38 -77.6(12) . . . . ?
C40 N5 C36 C43 -95.8(10) . . . . ?
C40 C41 C39 N5 70.1(9) . . . . ?
C40 C41 C39 C35 141.7(12) . . . . ?
C40 C41 C39 C42 178(3) . . . . ?
C40 C41 C42 C39 -1.2(13) . . . . ?
C40 C39 C42 C41 2(2) . . . . ?
C39 N5 C34 C33 76.6(6) . . . . ?
C39 N5 C34 C35 27.9(5) . . . . ?
C39 N5 C34 C36 -123.2(5) . . . . ?
C39 N5 C35 C33 162.4(6) . . . . ?
C39 N5 C35 C34 -152.4(5) . . . . ?
C39 N5 C40 C41 73.7(10) . . . . ?
C39 N5 C40 C42 49.1(8) . . . . ?
C39 N5 C37 C36 125.6(7) . . . . ?
C39 N5 C37 C38 -167.2(14) . . . . ?
C39 N5 C37 C43 -167.3(11) . . . . ?
C39 N5 C36 C34 102.3(6) . . . . ?
C39 N5 C36 C37 -76.9(8) . . . . ?
C39 N5 C36 C38 -113.0(12) . . . . ?
C39 N5 C36 C43 -131.2(10) . . . . ?
C39 C41 C40 N5 -55.7(8) . . . . ?
C39 C41 C40 C42 -2(2) . . . . ?
C39 C41 C42 C40 1.2(13) . . . . ?
C39 C40 C42 C41 -178(3) . . . . ?
C37 N5 C34 C33 -160.7(5) . . . . ?
C37 N5 C34 C35 150.6(5) . . . . ?
C37 N5 C34 C36 -0.5(5) . . . . ?
C37 N5 C35 C33 -103.8(8) . . . . ?
C37 N5 C35 C34 -58.5(9) . . . . ?
C37 N5 C35 C39 93.8(9) . . . . ?
C37 N5 C40 C41 -78.2(9) . . . . ?
C37 N5 C40 C39 -151.9(7) . . . . ?
C37 N5 C40 C42 -102.8(6) . . . . ?
C37 N5 C39 C41 -23.4(8) . . . . ?
C37 N5 C39 C35 -142.9(5) . . . . ?
C37 N5 C39 C40 30.3(8) . . . . ?
C37 N5 C39 C42 -57.8(10) . . . . ?
C37 N5 C36 C34 179.2(8) . . . . ?
C37 N5 C36 C38 -36.1(11) . . . . ?
C37 N5 C36 C43 -54.3(10) . . . . ?
C37 C36 C38 C43 -147(6) . . . . ?
C37 C36 C43 C38 27(5) . . . . ?
C37 C38 C43 C36 -33(4) . . . . ?
C36 N5 C34 C33 -160.1(6) . . . . ?
C36 N5 C34 C35 151.1(6) . . . . ?
C36 N5 C35 C33 -73.4(6) . . . . ?
C36 N5 C35 C34 -28.1(6) . . . . ?
C36 N5 C35 C39 124.2(5) . . . . ?
C36 N5 C40 C41 -52.9(10) . . . . ?
C36 N5 C40 C39 -126.7(7) . . . . ?
C36 N5 C40 C42 -77.5(7) . . . . ?
C36 N5 C39 C41 18.7(10) . . . . ?
C36 N5 C39 C35 -100.8(6) . . . . ?
C36 N5 C39 C40 72.3(9) . . . . ?
C36 N5 C39 C42 -15.7(12) . . . . ?
C36 N5 C37 C38 67.2(14) . . . . ?
C36 N5 C37 C43 67.1(12) . . . . ?
C36 C34 C35 N5 23.0(4) . . . . ?
C36 C34 C35 C33 149.6(6) . . . . ?
C36 C34 C35 C39 -0.2(7) . . . . ?
C36 C37 C38 C43 52(8) . . . . ?
C36 C37 C43 C38 -128(8) . . . . ?
C36 C38 C43 C37 33(4) . . . . ?
C42 C41 C40 N5 -54(2) . . . . ?
C42 C41 C40 C39 2(2) . . . . ?
C42 C41 C39 N5 -107(2) . . . . ?
C42 C41 C39 C35 -36(2) . . . . ?
C42 C41 C39 C40 -178(3) . . . . ?
C42 C40 C39 N5 -119.3(8) . . . . ?
C42 C40 C39 C41 1.3(13) . . . . ?
C42 C40 C39 C35 -107.8(17) . . . . ?
C38 C37 C36 N5 -131.3(14) . . . . ?
C38 C37 C36 C34 -132.7(19) . . . . ?
C38 C37 C36 C43 -11(2) . . . . ?
C38 C37 C43 C36 128(8) . . . . ?
C38 C36 C43 C37 -27(5) . . . . ?
C43 C37 C36 N5 -120.8(9) . . . . ?
C43 C37 C36 C34 -122.2(17) . . . . ?
C43 C37 C36 C38 11(2) . . . . ?
C43 C37 C38 C36 -52(8) . . . . ?
C43 C36 C38 C37 147(6) . . . . ?
C44 N7 C18 C19 -76.1(5) . . . . ?
C44 N7 C17 C16 51.4(9) . . . . ?
C44 N7 C20 C21 -55.7(7) . . . . ?
C44 C16 C17 N7 -42.5(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.235 0.250 180.7 52.5 ?
2 0.000 -0.235 0.750 180.7 52.6 ?
3 0.096 0.281 0.734 10.8 0.0 ?
4 0.096 0.719 0.234 10.8 0.0 ?
5 0.404 0.219 0.266 10.8 0.0 ?
6 0.500 0.265 0.750 180.7 52.6 ?
7 0.500 0.735 0.250 180.7 52.5 ?
8 0.404 0.781 0.766 10.8 0.0 ?
9 0.596 0.219 0.234 10.8 0.0 ?
10 0.596 0.781 0.734 10.8 0.0 ?
11 0.904 0.281 0.766 10.8 0.0 ?
12 0.904 0.719 0.266 10.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.931
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_akr-38-2
_database_code_depnum_ccdc_archive 'CCDC 2373944'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2026-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 Cu N5 O'
_chemical_formula_sum            'C17 H21 Cu N5 O'
_chemical_formula_weight         374.93
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.2005(2)
_cell_length_b                   13.8992(4)
_cell_length_c                   33.6442(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3367.15(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8270
_cell_measurement_theta_min      5.0480
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7070
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         5.259
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   1.00    1.00    --    0.00 178.00 120.00   26
  2  ω    -75.00 -49.00   1.00    1.00    --    0.00 178.00-180.00   26
  3  ω    -63.00 -35.00   1.00    1.00    --    0.00 178.00 -60.00   28
  4  ω   -127.00 -74.00   1.00    2.71    --  -56.00-125.00 -60.00   53
  5  ω    -64.00 -19.00   1.00    2.71    --  -56.00  57.00   0.00   45
  6  ω     49.00 121.00   1.00    2.71    --   56.00  77.00   0.00   72
  7  ω     47.00 128.00   1.00    2.71    --  112.00 -63.00  90.00   81
  8  ω    113.00 178.00   1.00    2.71    --  112.00  25.00 150.00   65
  9  ω     78.00 104.00   1.00    2.71    --  112.00  25.00 150.00   26
 10  ω     42.00 136.00   1.00    2.71    --  112.00 -77.00 -30.00   94
 11  ω     88.00 113.00   1.00    2.71    --  112.00-111.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284185000
_diffrn_orient_matrix_UB_12      0.0971021000
_diffrn_orient_matrix_UB_13      0.0211946000
_diffrn_orient_matrix_UB_21      -0.1955970000
_diffrn_orient_matrix_UB_22      0.0320833000
_diffrn_orient_matrix_UB_23      -0.0129989000
_diffrn_orient_matrix_UB_31      -0.0818359000
_diffrn_orient_matrix_UB_32      -0.0427573000
_diffrn_orient_matrix_UB_33      0.0384564000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2581
_reflns_number_total             3254
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²+3.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C5(H5), C10(H10), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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 0.60103(8) 0.48912(4) 0.61739(2) 0.0424(2) Uani 1 1 d . . . . .
O1 O 0.5935(4) 0.57582(17) 0.66072(7) 0.0466(6) Uani 1 1 d . . . . .
N4 N 0.6711(4) 0.38246(19) 0.65048(8) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.6718(5) 0.3993(2) 0.57061(9) 0.0485(7) Uani 1 1 d . . . . .
N2 N 0.3863(5) 0.6430(3) 0.59153(10) 0.0547(9) Uani 1 1 d . . . . .
C1 C 0.6831(5) 0.3831(2) 0.68854(10) 0.0395(7) Uani 1 1 d . . . . .
H1 H 0.719816 0.326145 0.700756 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6452(4) 0.4633(2) 0.71384(10) 0.0364(7) Uani 1 1 d . . . . .
C3 C 0.6028(4) 0.5548(2) 0.69816(11) 0.0396(8) Uani 1 1 d . . . . .
N1 N 0.4824(7) 0.5800(3) 0.58108(10) 0.0758(13) Uani 1 1 d . . . . .
C7 C 0.6534(4) 0.4503(3) 0.75684(10) 0.0385(7) Uani 1 1 d . . . . .
C4 C 0.5655(5) 0.6320(3) 0.72479(12) 0.0481(9) Uani 1 1 d . . . . .
H4 H 0.534756 0.692114 0.714597 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6930(5) 0.3606(3) 0.77504(11) 0.0463(8) Uani 1 1 d . . . . .
H8 H 0.713357 0.306828 0.759187 0.056 Uiso 1 1 calc R U . . .
N3 N 0.2922(7) 0.7043(3) 0.59958(14) 0.0880(14) Uani 1 1 d . . . . .
C6 C 0.6191(5) 0.5295(3) 0.78203(11) 0.0438(8) Uani 1 1 d . . . . .
C5 C 0.5740(5) 0.6196(3) 0.76502(12) 0.0505(9) Uani 1 1 d . . . . .
H5 H 0.549645 0.671543 0.781623 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6726(6) 0.4301(4) 0.84023(12) 0.0613(12) Uani 1 1 d . . . . .
H10 H 0.681227 0.423388 0.867672 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7019(6) 0.3518(3) 0.81565(12) 0.0572(10) Uani 1 1 d . . . . .
H9 H 0.727976 0.292059 0.826816 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7103(8) 0.2940(3) 0.62850(13) 0.0662(13) Uani 1 1 d . . . . .
H12A H 0.600270 0.253785 0.627656 0.079 Uiso 1 1 calc R U . . .
H12B H 0.808670 0.258339 0.641557 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6309(6) 0.5173(4) 0.82387(13) 0.0581(11) Uani 1 1 d . . . . .
H11 H 0.609810 0.569772 0.840432 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7675(10) 0.3200(4) 0.58776(13) 0.095(2) Uani 1 1 d . . . . .
H13A H 0.899221 0.334539 0.588026 0.114 Uiso 1 1 calc R U . . .
H13B H 0.749807 0.264340 0.570778 0.114 Uiso 1 1 calc R U . . .
C16 C 0.4866(9) 0.3704(4) 0.55266(17) 0.0813(15) Uani 1 1 d . . . . .
H16A H 0.411575 0.340621 0.573207 0.098 Uiso 1 1 calc R U . . .
H16B H 0.422452 0.428090 0.544005 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7764(10) 0.4520(4) 0.53990(16) 0.0921(19) Uani 1 1 d . . . . .
H14A H 0.690869 0.492078 0.524989 0.111 Uiso 1 1 calc R U . . .
H14B H 0.830492 0.406039 0.521573 0.111 Uiso 1 1 calc R U . . .
C15 C 0.9308(9) 0.5154(4) 0.5567(2) 0.0899(19) Uani 1 1 d . . . . .
H15A H 0.970679 0.560179 0.536720 0.135 Uiso 1 1 calc R U . . .
H15B H 1.033685 0.475777 0.564532 0.135 Uiso 1 1 calc R U . . .
H15C H 0.885075 0.549985 0.579355 0.135 Uiso 1 1 calc R U . . .
C17 C 0.5000(12) 0.3024(5) 0.51811(18) 0.113(2) Uani 1 1 d . . . . .
H17A H 0.581001 0.329033 0.498299 0.169 Uiso 1 1 calc R U . . .
H17B H 0.378822 0.292734 0.506899 0.169 Uiso 1 1 calc R U . . .
H17C H 0.548803 0.241826 0.527034 0.169 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 O1 1.892(3) . ?
Cu1 N4 1.921(3) . ?
Cu1 N5 2.072(3) . ?
Cu1 N1 1.954(3) . ?
O1 C3 1.295(4) . ?
N4 C1 1.283(4) . ?
N4 C12 1.462(5) . ?
N5 C13 1.423(5) . ?
N5 C16 1.518(7) . ?
N5 C14 1.474(6) . ?
N2 N1 1.170(5) . ?
N2 N3 1.121(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.429(5) . ?
C2 C3 1.410(5) . ?
C2 C7 1.459(5) . ?
C3 C4 1.424(5) . ?
C7 C8 1.418(5) . ?
C7 C6 1.411(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C6 C5 1.414(6) . ?
C6 C11 1.420(6) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.384(6) . ?
C10 C11 1.365(7) . ?
C9 H9 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.476(6) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.502(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.526(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N4 93.01(11) . . ?
O1 Cu1 N5 167.35(13) . . ?
O1 Cu1 N1 93.29(14) . . ?
N4 Cu1 N5 84.89(12) . . ?
N4 Cu1 N1 167.39(19) . . ?
N1 Cu1 N5 91.26(15) . . ?
C3 O1 Cu1 127.2(2) . . ?
C1 N4 Cu1 126.2(2) . . ?
C1 N4 C12 119.8(3) . . ?
C12 N4 Cu1 114.0(2) . . ?
C13 N5 Cu1 106.1(2) . . ?
C13 N5 C16 112.4(4) . . ?
C13 N5 C14 115.0(5) . . ?
C16 N5 Cu1 104.2(3) . . ?
C14 N5 Cu1 111.0(3) . . ?
C14 N5 C16 107.6(4) . . ?
N3 N2 N1 176.5(5) . . ?
N4 C1 H1 117.0 . . ?
N4 C1 C2 125.9(3) . . ?
C2 C1 H1 117.0 . . ?
C1 C2 C7 119.1(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 C7 119.4(3) . . ?
O1 C3 C2 125.4(3) . . ?
O1 C3 C4 115.6(3) . . ?
C2 C3 C4 119.0(3) . . ?
N2 N1 Cu1 123.7(3) . . ?
C8 C7 C2 123.0(3) . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 C8 117.5(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 C11 119.5(4) . . ?
C5 C6 C11 121.3(4) . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N4 C12 H12A 110.0 . . ?
N4 C12 H12B 110.0 . . ?
N4 C12 C13 108.5(4) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
N5 C13 C12 115.5(4) . . ?
N5 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N5 C16 H16A 108.6 . . ?
N5 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 N5 114.7(5) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
N5 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N5 C14 C15 113.6(5) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 O1 C3 C2 8.9(5) . . . . ?
Cu1 O1 C3 C4 -170.8(2) . . . . ?
Cu1 N4 C1 C2 0.5(5) . . . . ?
Cu1 N4 C12 C13 25.4(6) . . . . ?
Cu1 N5 C13 C12 30.6(6) . . . . ?
Cu1 N5 C16 C17 -178.7(4) . . . . ?
Cu1 N5 C14 C15 46.2(6) . . . . ?
O1 C3 C4 C5 -178.9(3) . . . . ?
N4 Cu1 O1 C3 -10.2(3) . . . . ?
N4 C1 C2 C3 -5.0(5) . . . . ?
N4 C1 C2 C7 175.9(3) . . . . ?
N4 C12 C13 N5 -37.7(7) . . . . ?
N5 Cu1 O1 C3 -90.2(6) . . . . ?
C1 N4 C12 C13 -155.4(4) . . . . ?
C1 C2 C3 O1 0.1(5) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C1 C2 C7 C8 -1.6(5) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C2 C7 C8 C9 179.1(3) . . . . ?
C2 C7 C6 C5 1.2(5) . . . . ?
C2 C7 C6 C11 -178.7(3) . . . . ?
C3 C2 C7 C8 179.3(3) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
N1 Cu1 O1 C3 158.9(3) . . . . ?
C7 C2 C3 O1 179.2(3) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C7 C6 C11 C10 -0.8(6) . . . . ?
C8 C7 C6 C5 -178.3(3) . . . . ?
C8 C7 C6 C11 1.9(5) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C5 C6 C11 C10 179.3(4) . . . . ?
C9 C10 C11 C6 -0.7(6) . . . . ?
C12 N4 C1 C2 -178.6(4) . . . . ?
C11 C6 C5 C4 178.9(4) . . . . ?
C11 C10 C9 C8 1.2(7) . . . . ?
C13 N5 C16 C17 -64.2(6) . . . . ?
C13 N5 C14 C15 -74.3(6) . . . . ?
C16 N5 C13 C12 -82.8(6) . . . . ?
C16 N5 C14 C15 159.6(5) . . . . ?
C14 N5 C13 C12 153.7(5) . . . . ?
C14 N5 C16 C17 63.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.588
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_na-32_auto
_database_code_depnum_ccdc_archive 'CCDC 2464427'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-06-15 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cu N10 O2'
_chemical_formula_sum            'C12 H12 Cu N10 O2'
_chemical_formula_weight         391.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu N C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.0354(2)
_cell_length_b                   12.7317(3)
_cell_length_c                   7.4563(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.782(2)
_cell_angle_gamma                90
_cell_volume                     757.47(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8190
_cell_measurement_theta_min      3.4620
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.904
_diffrn_reflns_theta_min         5.544
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 150.00  190
  3  ω     17.00 109.00   0.50    0.20    --   40.58  68.00  23.00  184
  4  ω     17.00 108.00   0.50    0.20    --   40.58  65.00  90.00  182
  5  ω     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  6  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 -90.00  190
  7  ω     21.00 112.00   0.50    0.20    --   40.58  21.00   0.00  182
  8  ω     89.00 174.00   0.50    0.20    --  104.00  25.00 -60.00  170
  9  ω     85.00 171.00   0.50    0.20    --  104.00  50.00-150.00  172
 10  ω     80.00 172.00   0.50    0.20    --  104.00  68.00  23.00  184
 11  ω     85.00 171.00   0.50    0.20    --  104.00  50.00   0.00  172
 12  ω     82.00 172.00   0.50    0.20    --  104.00  59.00  90.00  180
 13  ω     77.00 116.00   0.50    0.20    --  104.00  77.00 150.00   78
 14  ω     90.00 172.00   0.50    0.20    --  104.00  33.00 120.00  164
 15  ω     89.00 174.00   0.50    0.20    --  104.00  25.00  90.00  170
 16  ω    102.00 170.00   0.50    0.20    --  104.00 111.00 -90.00  136
 17  ω    104.00 177.00   0.50    0.20    --  104.00  93.00 120.00  146
 18  ω    -28.00  68.00   0.50    0.20    --   40.58 -77.00-150.00  192
 19  ω    -27.00  65.00   0.50    0.20    --   40.58 -68.00-109.00  184
 20  ω     32.00 106.00   0.50    0.20    --  104.00 -93.00  30.00  148
 21  ω     38.00 108.00   0.50    0.20    --  104.00-111.00 -90.00  140
 22  ω     38.00 108.00   0.50    0.20    --  104.00-111.00   0.00  140
 23  ω     41.00 100.00   0.50    0.20    --   40.58-138.00 120.00  118
 24  ω     32.00 106.00   0.50    0.20    --  104.00 -93.00  90.00  148
 25  ω     36.00  68.00   0.50    0.20    --  104.00 -59.00 120.00   64
 26  ω     35.00 105.00   0.50    0.20    --  104.00 -77.00 150.00  140
 27  ω     36.00  83.00   0.50    0.20    --  104.00 -68.00  90.00   94
 28  ω     36.00  83.00   0.50    0.20    --  104.00 -68.00  30.00   94
 29  ω     36.00  83.00   0.50    0.20    --  104.00 -68.00 -90.00   94
 30  ω     36.00  83.00   0.50    0.20    --  104.00 -68.00-109.00   94
 31  ω     36.00  68.00   0.50    0.20    --  104.00 -59.00-180.00   64
 32  ω   -108.00 -24.00   0.50    0.20    --  -40.58 -43.00-180.00  168
 33  ω   -108.00 -16.00   0.50    0.20    --  -40.58 -68.00-109.00  184
 34  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-180.00  190
 35  ω   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00-109.00  184
 36  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00  90.00  190
 37  ω    -80.00 -10.00   0.50    0.20    --  -82.50  93.00-180.00  140
 38  ω    -96.00 -19.00   0.50    0.20    --  -40.58 138.00 -60.00  154
 39  ω    -65.00  27.00   0.50    0.20    --  -40.58  68.00  23.00  184
 40  ω    -28.00  31.00   0.50    0.20    --  -40.58  21.00 150.00  118
 41  ω    -37.00  27.00   0.50    0.20    --  -40.58  32.00 120.00  128
 42  ω    -83.00 -14.00   0.50    0.20    --  -82.50  68.00  23.00  138
 43  ω    -37.00  27.00   0.50    0.20    --  -40.58  32.00-150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1258934000
_diffrn_orient_matrix_UB_12      -0.0688559000
_diffrn_orient_matrix_UB_13      -0.1191565000
_diffrn_orient_matrix_UB_21      -0.1462207000
_diffrn_orient_matrix_UB_22      0.0633288000
_diffrn_orient_matrix_UB_23      0.0625055000
_diffrn_orient_matrix_UB_31      0.0070557000
_diffrn_orient_matrix_UB_32      0.0767462000
_diffrn_orient_matrix_UB_33      -0.1586949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1420
_reflns_number_total             1485
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0123(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.084
_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)+(0.0460P)²+0.2032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O1(H1A,H1B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.500000 0.500000 0.500000 0.03967(17) Uani 1 2 d S . P . .
O1 O 0.66229(18) 0.51458(10) 0.79709(19) 0.0486(3) Uani 1 1 d G . . . .
H1A H 0.616258 0.559697 0.859281 0.073 Uiso 1 1 d G U . . .
H1B H 0.656083 0.457288 0.854473 0.073 Uiso 1 1 d G U . . .
N2 N 0.55614(18) 0.34784(10) 0.48844(18) 0.0390(3) Uani 1 1 d . . . . .
N1 N 0.30058(17) 0.44004(11) 0.61215(18) 0.0409(3) Uani 1 1 d . . . . .
N5 N 0.4766(2) 0.18538(12) 0.5288(2) 0.0481(4) Uani 1 1 d . . . . .
N4 N 0.6269(2) 0.18659(11) 0.4644(2) 0.0517(4) Uani 1 1 d . . . . .
N3 N 0.6748(2) 0.28342(12) 0.4396(2) 0.0485(4) Uani 1 1 d . . . . .
C2 C 0.2931(2) 0.33384(13) 0.6104(2) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.4385(2) 0.28584(12) 0.5425(2) 0.0400(4) Uani 1 1 d . . . . .
C3 C 0.1612(2) 0.27927(16) 0.6703(2) 0.0528(5) Uani 1 1 d . . . . .
H3 H 0.157400 0.206309 0.665544 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0453(3) 0.44255(19) 0.7438(3) 0.0621(5) Uani 1 1 d . . . . .
H5 H -0.037561 0.481167 0.791151 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1795(3) 0.49318(15) 0.6796(3) 0.0527(5) Uani 1 1 d . . . . .
H6 H 0.184957 0.566122 0.683812 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0362(2) 0.33533(18) 0.7368(3) 0.0603(5) Uani 1 1 d . . . . .
H4 H -0.054241 0.300591 0.776858 0.072 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 O1 2.4413(15) . ?
Cu1 N2 1.9932(13) 3_666 ?
Cu1 N2 1.9932(13) . ?
Cu1 N1 2.0411(13) . ?
Cu1 N1 2.0411(13) 3_666 ?
O1 H1A 0.8499 . ?
O1 H1B 0.8501 . ?
N2 N3 1.3401(19) . ?
N2 C1 1.330(2) . ?
N1 C2 1.353(2) . ?
N1 C6 1.331(2) . ?
N5 N4 1.351(2) . ?
N5 C1 1.322(2) . ?
N4 N3 1.311(2) . ?
C2 C1 1.461(2) . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C5 C4 1.368(3) . ?
C6 H6 0.9300 . ?
C4 H4 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
N2 Cu1 O1 90.79(5) . . ?
N2 Cu1 O1 89.21(5) 3_666 . ?
N2 Cu1 N2 180.0 3_666 . ?
N2 Cu1 N1 81.19(6) . . ?
N2 Cu1 N1 81.19(6) 3_666 3_666 ?
N2 Cu1 N1 98.81(6) . 3_666 ?
N2 Cu1 N1 98.81(6) 3_666 . ?
N1 Cu1 O1 88.98(5) 3_666 . ?
N1 Cu1 O1 91.02(5) . . ?
N1 Cu1 N1 180.00(6) 3_666 . ?
Cu1 O1 H1A 109.0 . . ?
Cu1 O1 H1B 109.6 . . ?
H1A O1 H1B 104.5 . . ?
N3 N2 Cu1 141.12(12) . . ?
C1 N2 Cu1 113.02(11) . . ?
C1 N2 N3 105.84(13) . . ?
C2 N1 Cu1 113.94(11) . . ?
C6 N1 Cu1 127.49(12) . . ?
C6 N1 C2 118.55(15) . . ?
C1 N5 N4 103.97(14) . . ?
N3 N4 N5 110.52(14) . . ?
N4 N3 N2 107.88(15) . . ?
N1 C2 C1 112.64(14) . . ?
N1 C2 C3 122.20(17) . . ?
C3 C2 C1 125.15(16) . . ?
N2 C1 C2 118.87(14) . . ?
N5 C1 N2 111.78(16) . . ?
N5 C1 C2 129.32(16) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.46(18) . . ?
C4 C3 H3 120.8 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(2) . . ?
N1 C6 C5 121.73(18) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.70(18) . . ?
C5 C4 H4 120.1 . . ?

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 N2 N3 N4 -178.04(14) . . . . ?
Cu1 N2 C1 N5 178.27(11) . . . . ?
Cu1 N2 C1 C2 -3.26(18) . . . . ?
Cu1 N1 C2 C1 5.04(17) . . . . ?
Cu1 N1 C2 C3 -175.90(12) . . . . ?
Cu1 N1 C6 C5 176.55(15) . . . . ?
N1 C2 C1 N2 -1.3(2) . . . . ?
N1 C2 C1 N5 176.92(16) . . . . ?
N1 C2 C3 C4 -1.4(3) . . . . ?
N5 N4 N3 N2 0.29(19) . . . . ?
N4 N5 C1 N2 0.61(18) . . . . ?
N4 N5 C1 C2 -177.66(16) . . . . ?
N3 N2 C1 N5 -0.46(18) . . . . ?
N3 N2 C1 C2 178.02(13) . . . . ?
C2 N1 C6 C5 -1.4(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C1 N2 N3 N4 0.09(17) . . . . ?
C1 N5 N4 N3 -0.55(19) . . . . ?
C1 C2 C3 C4 177.58(16) . . . . ?
C3 C2 C1 N2 179.72(15) . . . . ?
C3 C2 C1 N5 -2.1(3) . . . . ?
C6 N1 C2 C1 -176.72(16) . . . . ?
C6 N1 C2 C3 2.3(3) . . . . ?
C6 C5 C4 C3 1.4(3) . . . . ?
C4 C5 C6 N1 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.074
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_akr-79_auto
_database_code_depnum_ccdc_archive 'CCDC 2383064'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Cu F3 N5 O3, C H Cl3'
_chemical_formula_sum            'C24 H27 Cl3 Cu F3 N5 O3'
_chemical_formula_weight         660.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu H N O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.76640(10)
_cell_length_b                   14.57750(10)
_cell_length_c                   20.2849(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2887.95(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9000
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32619
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.093
_diffrn_reflns_theta_min         4.359
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  61.00   0.50    0.23    --   40.83 -54.00   0.00  174
  2  ω    -26.00  40.00   0.50    0.23    --   40.83 -35.00  -2.00  132
  3  ω    -31.00  28.00   0.50    0.23    --   40.83 -21.00-150.00  118
  4  ω    100.00 167.00   0.50    0.91    --   96.04  88.00 -27.00  134
  5  ω     99.00 160.00   0.50    0.91    --   96.04 117.00  60.00  122
  6  ω    -35.00  24.00   0.50    0.23    --   40.83 -11.00 -90.00  118
  7  ω    -22.00  72.00   0.50    0.23    --   40.83 -88.00-143.00  188
  8  ω     26.00 127.00   0.50    0.91    --   96.04 -88.00-143.00  202
  9  ω     50.00 134.00   0.50    0.91    --   96.04-157.00 -15.00  168
 10  ω     41.00 100.00   0.50    0.23    --   40.83-138.00  60.00  118
 11  ω     30.00  85.00   0.50    0.23    --   40.83-119.00 138.00  110
 12  ω     33.00 110.00   0.50    0.91    --   96.04-119.00 138.00  154
 13  ω     28.00  68.00   0.50    0.91    --   96.04 -59.00 150.00   80
 14  ω     28.00  68.00   0.50    0.91    --   96.04 -59.00  90.00   80
 15  ω     28.00  68.00   0.50    0.91    --   96.04 -59.00 120.00   80
 16  ω     28.00  68.00   0.50    0.91    --   96.04 -59.00   0.00   80
 17  ω     29.00  57.00   0.50    0.91    --   96.04 -50.00 -30.00   56
 18  ω     29.00  57.00   0.50    0.91    --   96.04 -50.00 -90.00   56
 19  ω     28.00  68.00   0.50    0.91    --   96.04 -59.00-150.00   80
 20  ω     72.00 110.00   0.50    0.91    --   96.04  68.00 -60.00   76
 21  ω     77.00 163.00   0.50    0.91    --   96.04  50.00 -90.00  172
 22  ω     74.00 163.00   0.50    0.91    --   96.04  59.00-150.00  178
 23  ω     82.00 163.00   0.50    0.91    --   96.04  35.00 154.00  162
 24  ω     14.00 110.00   0.50    0.23    --   40.83  77.00  90.00  192
 25  ω     14.00 110.00   0.50    0.23    --   40.83  77.00  30.00  192
 26  ω     21.00 108.00   0.50    0.23    --   40.83  54.00-120.00  174
 27  ω     18.00 109.00   0.50    0.23    --   40.83  65.00-180.00  182
 28  ω   -108.00 -28.00   0.50    0.91    --  -82.50 157.00  18.00  160
 29  ω    -85.00  -8.00   0.50    0.23    --  -40.83 119.00-136.00  154
 30  ω    -71.00  30.00   0.50    0.23    --  -40.83  88.00 -27.00  202
 31  ω   -113.00 -12.00   0.50    0.91    --  -82.50  88.00 -27.00  202
 32  ω    -57.00 -16.00   0.50    0.91    --  -82.50  50.00 120.00   82
 33  ω    -40.00  26.00   0.50    0.23    --  -40.83  35.00 154.00  132
 34  ω   -108.00 -26.00   0.50    0.23    --  -40.83 -35.00  -2.00  164
 35  ω   -109.00 -14.00   0.50    0.23    --  -40.83 -77.00-120.00  190
 36  ω   -109.00 -14.00   0.50    0.23    --  -40.83 -77.00 -90.00  190
 37  ω   -108.00 -17.00   0.50    0.23    --  -40.83 -65.00 -60.00  182
 38  ω   -108.00 -17.00   0.50    0.23    --  -40.83 -65.00 -30.00  182
 39  ω   -108.00 -21.00   0.50    0.23    --  -40.83 -54.00  90.00  174
 40  ω   -109.00 -14.00   0.50    0.23    --  -40.83 -77.00 150.00  190
 41  ω   -109.00 -14.00   0.50    0.23    --  -40.83 -77.00  60.00  190
 42  ω   -149.00 -68.00   0.50    0.91    --  -82.50 -35.00  -2.00  162
 43  ω   -153.00 -78.00   0.50    0.91    --  -82.50 -88.00-143.00  150
 44  ω   -150.00 -58.00   0.50    0.91    --  -82.50 -68.00  90.00  184
 45  ω   -109.00 -51.00   0.50    0.23    --  -40.83-157.00 -15.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1563967000
_diffrn_orient_matrix_UB_12      0.0110245000
_diffrn_orient_matrix_UB_13      0.0061010000
_diffrn_orient_matrix_UB_21      -0.0042040000
_diffrn_orient_matrix_UB_22      0.0461474000
_diffrn_orient_matrix_UB_23      -0.0682962000
_diffrn_orient_matrix_UB_31      -0.0203332000
_diffrn_orient_matrix_UB_32      -0.0944134000
_diffrn_orient_matrix_UB_33      -0.0326497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4776
_reflns_number_total             5146
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.035
_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)+(0.0980P)²+0.4137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C18(H18A,H18B), C19(H19A,H19B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C14(H14), C9(H9), C13(H13), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51940(6) 0.66091(4) 0.72958(3) 0.0436(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8124(4) 0.5774(2) 0.90617(15) 0.1441(11) Uani 1 1 d . . . . .
O1 O 0.6897(4) 0.6845(3) 0.68764(17) 0.0583(9) Uani 1 1 d . . . . .
N4 N 0.3632(4) 0.6173(2) 0.79251(18) 0.0447(8) Uani 1 1 d . . . . .
N1 N 0.4629(4) 0.5837(3) 0.65334(18) 0.0498(9) Uani 1 1 d . . . . .
N5 N 0.5561(4) 0.7496(3) 0.79663(18) 0.0477(8) Uani 1 1 d . . . . .
O2 O 0.3806(5) 0.7642(3) 0.64581(18) 0.0662(10) Uani 1 1 d . . . . .
Cl3 Cl 0.8702(7) 0.7495(2) 0.96159(17) 0.217(3) Uani 1 1 d . . . . .
O3 O 0.3163(7) 0.7423(3) 0.5421(2) 0.0986(17) Uani 1 1 d . . . . .
N3 N 0.4353(6) 0.4696(3) 0.5856(2) 0.0682(13) Uani 1 1 d . . . . .
N2 N 0.4886(6) 0.4952(3) 0.6438(2) 0.0625(11) Uani 1 1 d . . . . .
C16 C 0.7820(5) 0.7969(3) 0.7622(3) 0.0493(10) Uani 1 1 d . . . . .
Cl2 Cl 0.6968(5) 0.6320(5) 1.0290(3) 0.257(3) Uani 1 1 d . . . . .
C8 C 0.9056(6) 0.7427(5) 0.6643(3) 0.0696(15) Uani 1 1 d . . . . .
H8 H 0.909264 0.706240 0.626729 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6667(5) 0.7971(3) 0.8044(3) 0.0493(10) Uani 1 1 d . . . . .
H17 H 0.670834 0.834937 0.841308 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3951(6) 0.6163(3) 0.6009(2) 0.0517(11) Uani 1 1 d . . . . .
C7 C 0.7860(5) 0.7402(4) 0.7058(2) 0.0530(11) Uani 1 1 d . . . . .
F1 F 0.1780(8) 0.5626(7) 0.4968(3) 0.185(4) Uani 1 1 d . . . . .
C15 C 0.8981(5) 0.8570(3) 0.7765(3) 0.0564(12) Uani 1 1 d . . . . .
F2 F 0.3032(10) 0.4500(3) 0.4736(3) 0.169(4) Uani 1 1 d . . . . .
C4 C 0.3634(6) 0.7150(4) 0.5992(3) 0.0567(12) Uani 1 1 d . . . . .
C2 C 0.3779(7) 0.5431(4) 0.5590(2) 0.0614(13) Uani 1 1 d . . . . .
C22 C 0.3626(6) 0.5151(4) 0.8003(3) 0.0588(12) Uani 1 1 d . . . . .
H22A H 0.305278 0.499078 0.837559 0.071 Uiso 1 1 calc R U . . .
H22B H 0.322305 0.487829 0.761193 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2286(5) 0.6477(4) 0.7650(3) 0.0595(12) Uani 1 1 d . . . . .
H20A H 0.216720 0.619277 0.722118 0.071 Uiso 1 1 calc R U . . .
H20B H 0.232410 0.713522 0.758090 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4453(5) 0.7574(3) 0.8446(3) 0.0588(12) Uani 1 1 d . . . . .
H18A H 0.372732 0.796046 0.827466 0.071 Uiso 1 1 calc R U . . .
H18B H 0.478922 0.784172 0.885289 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9014(6) 0.9175(4) 0.8308(4) 0.0714(16) Uani 1 1 d . . . . .
H14 H 0.826956 0.919883 0.859311 0.086 Uiso 1 1 calc R U . . .
F3 F 0.3589(8) 0.5837(5) 0.4480(2) 0.146(3) Uani 1 1 d . . . . .
C3 C 0.3074(11) 0.5358(6) 0.4947(3) 0.091(2) Uani 1 1 d . . . . .
C9 C 1.0125(6) 0.7978(5) 0.6795(3) 0.0757(16) Uani 1 1 d . . . . .
H9 H 1.089252 0.797307 0.652324 0.091 Uiso 1 1 calc R U . . .
C19 C 0.3924(6) 0.6611(4) 0.8569(2) 0.0594(12) Uani 1 1 d . . . . .
H19A H 0.460315 0.625732 0.880791 0.071 Uiso 1 1 calc R U . . .
H19B H 0.309571 0.663568 0.883296 0.071 Uiso 1 1 calc R U . . .
C10 C 1.0115(5) 0.8562(4) 0.7352(3) 0.0694(15) Uani 1 1 d . . . . .
C13 C 1.0111(7) 0.9723(5) 0.8421(4) 0.090(2) Uani 1 1 d . . . . .
H13 H 1.009201 1.012664 0.877590 0.108 Uiso 1 1 calc R U . . .
C12 C 1.1276(8) 0.9694(6) 0.8015(5) 0.102(3) Uani 1 1 d . . . . .
H12 H 1.203483 1.005603 0.810998 0.123 Uiso 1 1 calc R U . . .
C11 C 1.1280(6) 0.9127(5) 0.7477(4) 0.090(2) Uani 1 1 d . . . . .
H11 H 1.203290 0.910919 0.719713 0.108 Uiso 1 1 calc R U . . .
C23 C 0.5017(8) 0.4751(4) 0.8105(3) 0.0808(18) Uani 1 1 d . . . . .
H23A H 0.559406 0.490902 0.773901 0.121 Uiso 1 1 calc R U . . .
H23B H 0.494670 0.409572 0.813715 0.121 Uiso 1 1 calc R U . . .
H23C H 0.540392 0.499122 0.850412 0.121 Uiso 1 1 calc R U . . .
C21 C 0.1044(6) 0.6267(6) 0.8060(4) 0.088(2) Uani 1 1 d . . . . .
H21A H 0.023689 0.647005 0.783257 0.132 Uiso 1 1 calc R U . . .
H21B H 0.111247 0.657844 0.847560 0.132 Uiso 1 1 calc R U . . .
H21C H 0.098843 0.561738 0.813400 0.132 Uiso 1 1 calc R U . . .
C5 C 0.2948(12) 0.8396(6) 0.5319(4) 0.117(3) Uani 1 1 d . . . . .
H5A H 0.270061 0.869204 0.573089 0.140 Uiso 1 1 calc R U . . .
H5B H 0.377578 0.868119 0.515183 0.140 Uiso 1 1 calc R U . . .
C24 C 0.8303(10) 0.6393(7) 0.9794(4) 0.105(3) Uani 1 1 d . . . . .
H24 H 0.908673 0.613151 1.003015 0.126 Uiso 1 1 calc R U . . .
C6 C 0.1913(16) 0.8476(10) 0.4873(5) 0.163(6) Uani 1 1 d . . . . .
H6A H 0.209546 0.808687 0.450160 0.244 Uiso 1 1 calc R U . . .
H6B H 0.184858 0.910167 0.472809 0.244 Uiso 1 1 calc R U . . .
H6C H 0.106531 0.829647 0.507482 0.244 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 O1 1.900(3) . ?
Cu1 N4 2.088(4) . ?
Cu1 N1 1.991(4) . ?
Cu1 N5 1.910(4) . ?
Cl1 C24 1.746(9) . ?
O1 C7 1.296(6) . ?
N4 C22 1.498(6) . ?
N4 C20 1.496(6) . ?
N4 C19 1.482(6) . ?
N1 N2 1.329(5) . ?
N1 C1 1.339(6) . ?
N5 C17 1.293(6) . ?
N5 C18 1.460(6) . ?
O2 C4 1.199(6) . ?
Cl3 C24 1.693(10) . ?
O3 C4 1.308(7) . ?
O3 C5 1.450(9) . ?
N3 N2 1.342(6) . ?
N3 C2 1.325(8) . ?
C16 C17 1.416(7) . ?
C16 C7 1.411(7) . ?
C16 C15 1.461(7) . ?
Cl2 C24 1.651(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.440(7) . ?
C8 C9 1.353(9) . ?
C17 H17 0.9300 . ?
C1 C4 1.472(7) . ?
C1 C2 1.374(7) . ?
F1 C3 1.324(12) . ?
C15 C14 1.411(9) . ?
C15 C10 1.389(8) . ?
F2 C3 1.322(9) . ?
C2 C3 1.479(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.492(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.503(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.516(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.355(8) . ?
F3 C3 1.279(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.416(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 C11 1.427(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.406(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.368(12) . ?
C11 H11 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.362(15) . ?
C24 H24 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N4 165.58(16) . . ?
O1 Cu1 N1 89.83(16) . . ?
O1 Cu1 N5 91.84(16) . . ?
N1 Cu1 N4 95.77(16) . . ?
N5 Cu1 N4 84.71(15) . . ?
N5 Cu1 N1 171.00(16) . . ?
C7 O1 Cu1 128.4(3) . . ?
C22 N4 Cu1 111.7(3) . . ?
C20 N4 Cu1 108.9(3) . . ?
C20 N4 C22 109.3(4) . . ?
C19 N4 Cu1 105.5(3) . . ?
C19 N4 C22 109.7(4) . . ?
C19 N4 C20 111.7(4) . . ?
N2 N1 Cu1 127.6(3) . . ?
N2 N1 C1 108.7(4) . . ?
C1 N1 Cu1 123.6(3) . . ?
C17 N5 Cu1 127.4(3) . . ?
C17 N5 C18 119.7(4) . . ?
C18 N5 Cu1 112.8(3) . . ?
C4 O3 C5 118.3(5) . . ?
C2 N3 N2 107.3(4) . . ?
N1 N2 N3 109.0(4) . . ?
C17 C16 C15 119.7(5) . . ?
C7 C16 C17 120.9(4) . . ?
C7 C16 C15 119.4(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
N5 C17 C16 126.1(4) . . ?
N5 C17 H17 116.9 . . ?
C16 C17 H17 116.9 . . ?
N1 C1 C4 118.0(4) . . ?
N1 C1 C2 106.1(4) . . ?
C2 C1 C4 135.8(5) . . ?
O1 C7 C16 125.3(4) . . ?
O1 C7 C8 116.0(5) . . ?
C16 C7 C8 118.8(5) . . ?
C14 C15 C16 123.2(5) . . ?
C10 C15 C16 119.6(5) . . ?
C10 C15 C14 117.2(5) . . ?
O2 C4 O3 124.5(5) . . ?
O2 C4 C1 122.4(5) . . ?
O3 C4 C1 113.1(5) . . ?
N3 C2 C1 108.9(5) . . ?
N3 C2 C3 119.8(5) . . ?
C1 C2 C3 131.3(6) . . ?
N4 C22 H22A 108.9 . . ?
N4 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 N4 113.5(5) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N4 C20 H20A 108.2 . . ?
N4 C20 H20B 108.2 . . ?
N4 C20 C21 116.2(4) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
N5 C18 H18A 110.3 . . ?
N5 C18 H18B 110.3 . . ?
N5 C18 C19 106.9(4) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(7) . . ?
C13 C14 H14 119.4 . . ?
F1 C3 C2 113.2(7) . . ?
F2 C3 F1 105.1(9) . . ?
F2 C3 C2 111.7(7) . . ?
F3 C3 F1 103.8(9) . . ?
F3 C3 F2 106.8(7) . . ?
F3 C3 C2 115.5(7) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
N4 C19 C18 108.6(4) . . ?
N4 C19 H19A 110.0 . . ?
N4 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C15 C10 C9 119.5(5) . . ?
C15 C10 C11 121.6(7) . . ?
C9 C10 C11 118.9(6) . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.5(8) . . ?
C12 C13 H13 119.2 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(7) . . ?
C12 C11 H11 120.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 O3 106.6(10) . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
Cl1 C24 H24 107.1 . . ?
Cl3 C24 Cl1 109.4(5) . . ?
Cl3 C24 H24 107.1 . . ?
Cl2 C24 Cl1 114.0(6) . . ?
Cl2 C24 Cl3 111.9(7) . . ?
Cl2 C24 H24 107.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 O1 C7 C16 -0.7(7) . . . . ?
Cu1 O1 C7 C8 179.2(4) . . . . ?
Cu1 N4 C22 C23 44.4(6) . . . . ?
Cu1 N4 C20 C21 -176.7(5) . . . . ?
Cu1 N4 C19 C18 38.3(5) . . . . ?
Cu1 N1 N2 N3 -178.7(4) . . . . ?
Cu1 N1 C1 C4 1.4(7) . . . . ?
Cu1 N1 C1 C2 178.7(4) . . . . ?
Cu1 N5 C17 C16 3.9(7) . . . . ?
Cu1 N5 C18 C19 38.9(5) . . . . ?
N4 Cu1 O1 C7 -73.6(8) . . . . ?
N1 Cu1 O1 C7 173.3(4) . . . . ?
N1 C1 C4 O2 -9.5(9) . . . . ?
N1 C1 C4 O3 170.2(5) . . . . ?
N1 C1 C2 N3 -0.7(7) . . . . ?
N1 C1 C2 C3 177.9(7) . . . . ?
N5 Cu1 O1 C7 2.2(4) . . . . ?
N5 C18 C19 N4 -50.9(6) . . . . ?
N3 C2 C3 F1 123.0(9) . . . . ?
N3 C2 C3 F2 4.6(12) . . . . ?
N3 C2 C3 F3 -117.6(8) . . . . ?
N2 N1 C1 C4 -176.3(5) . . . . ?
N2 N1 C1 C2 1.1(6) . . . . ?
N2 N3 C2 C1 0.0(7) . . . . ?
N2 N3 C2 C3 -178.7(6) . . . . ?
C16 C15 C14 C13 -179.7(6) . . . . ?
C16 C15 C10 C9 0.5(7) . . . . ?
C16 C15 C10 C11 -179.1(5) . . . . ?
C8 C9 C10 C15 0.7(9) . . . . ?
C8 C9 C10 C11 -179.7(6) . . . . ?
C17 N5 C18 C19 -137.9(5) . . . . ?
C17 C16 C7 O1 -0.3(7) . . . . ?
C17 C16 C7 C8 179.8(5) . . . . ?
C17 C16 C15 C14 -1.0(7) . . . . ?
C17 C16 C15 C10 179.6(4) . . . . ?
C1 N1 N2 N3 -1.1(6) . . . . ?
C1 C2 C3 F1 -55.4(11) . . . . ?
C1 C2 C3 F2 -173.8(8) . . . . ?
C1 C2 C3 F3 64.0(12) . . . . ?
C7 C16 C17 N5 -1.4(7) . . . . ?
C7 C16 C15 C14 178.4(5) . . . . ?
C7 C16 C15 C10 -1.1(7) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C15 C16 C17 N5 178.0(5) . . . . ?
C15 C16 C7 O1 -179.6(5) . . . . ?
C15 C16 C7 C8 0.5(7) . . . . ?
C15 C14 C13 C12 -1.8(11) . . . . ?
C15 C10 C11 C12 -0.5(9) . . . . ?
C4 O3 C5 C6 -151.4(9) . . . . ?
C4 C1 C2 N3 176.0(6) . . . . ?
C4 C1 C2 C3 -5.5(12) . . . . ?
C2 N3 N2 N1 0.7(6) . . . . ?
C2 C1 C4 O2 174.2(7) . . . . ?
C2 C1 C4 O3 -6.2(11) . . . . ?
C22 N4 C20 C21 61.0(7) . . . . ?
C22 N4 C19 C18 158.7(4) . . . . ?
C20 N4 C22 C23 165.0(5) . . . . ?
C20 N4 C19 C18 -79.9(5) . . . . ?
C18 N5 C17 C16 -179.8(5) . . . . ?
C14 C15 C10 C9 -179.0(5) . . . . ?
C14 C15 C10 C11 1.4(8) . . . . ?
C14 C13 C12 C11 2.7(12) . . . . ?
C9 C8 C7 O1 -179.2(6) . . . . ?
C9 C8 C7 C16 0.7(8) . . . . ?
C9 C10 C11 C12 179.9(6) . . . . ?
C19 N4 C22 C23 -72.2(6) . . . . ?
C19 N4 C20 C21 -60.6(6) . . . . ?
C10 C15 C14 C13 -0.3(9) . . . . ?
C13 C12 C11 C10 -1.5(11) . . . . ?
C5 O3 C4 O2 6.0(12) . . . . ?
C5 O3 C4 C1 -173.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.054
_oxdiff_exptl_absorpt_empirical_full_min 0.756
