# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_sub-pank-cuno2
_database_code_depnum_ccdc_archive 'CCDC 2176961'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-06
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 Cu N5 O2, Cl O4'
_chemical_formula_sum            'C16 H22 Cl Cu N5 O6'
_chemical_formula_weight         479.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.4299(3)
_cell_length_b                   10.3318(3)
_cell_length_c                   13.5636(3)
_cell_angle_alpha                77.258(2)
_cell_angle_beta                 86.593(3)
_cell_angle_gamma                81.310(3)
_cell_volume                     1003.53(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8035
_cell_measurement_temperature    187(50)
_cell_measurement_theta_max      26.7570
_cell_measurement_theta_min      3.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88216
_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            ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12147
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      187(50)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  55.00   0.50   10.00    --   -9.95  34.00  58.00   50
  2  ω    -12.00  20.00   0.50   10.00    --   -9.95  34.00  58.00   64
  3  ω      1.00  31.00   0.50   10.00    --   10.22  34.00  58.00   60
  4  ω    -55.00  20.00   0.50   10.00    --   10.22 -34.00 -99.00  150
  5  ω    -57.00 -32.00   0.50   10.00    --   -9.95 125.00-180.00   50
  6  ω    -73.00 -11.00   0.50   10.00    --   -9.95 -38.00-180.00  124
  7  ω    -56.00 -30.00   0.50   10.00    --   -9.95 -34.00 -99.00   52
  8  ω    -45.00 -20.00   0.50   10.00    --   -9.95 125.00-120.00   50
  9  ω    -58.00  -4.00   0.50   10.00    --   -9.95 125.00 -60.00  108
 10  ω      1.00  80.00   0.50   10.00    --   10.22  19.00-150.00  158
 11  ω     10.00  43.00   0.50   10.00    --   10.22 -99.00-180.00   66
 12  ω    -30.00   2.00   0.50   10.00    --   10.22 117.00 -50.27   64
 13  ω     -6.00  64.00   0.50   10.00    --   10.22  57.00 120.00  140
 14  ω     -8.00  17.00   0.50   10.00    --   10.22  57.00-150.00   50
 15  ω     48.00  73.00   0.50   10.00    --   10.22  57.00-150.00   50
 16  ω     -3.00  52.50   0.50   10.00    --   10.22  38.00  90.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0889319000
_diffrn_orient_matrix_UB_12      0.0126932000
_diffrn_orient_matrix_UB_13      0.0210342000
_diffrn_orient_matrix_UB_21      0.0080823000
_diffrn_orient_matrix_UB_22      0.0691010000
_diffrn_orient_matrix_UB_23      -0.0079935000
_diffrn_orient_matrix_UB_31      -0.0368671000
_diffrn_orient_matrix_UB_32      0.0109346000
_diffrn_orient_matrix_UB_33      -0.0486861000
_diffrn_oxdiff_ac3_digest_frames 
;
016ad408c2b2debf36cf93ab771e1ccbf700684dd8c
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01af5089a9c53a3c6cfb4291908745964736fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3530
_reflns_number_total             4202
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.103
_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)+(0.0696P)²+1.1410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1432
_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. Others
 Fixed Sof: O6A(0.8) O6B(0.2)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C4(H4), C3(H3), C2(H2), C14(H14), C13(H13), C12(H12)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C)
;
_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 0.47509(5) 0.28477(4) 0.19169(3) 0.02550(16) Uani 1 1 d . . . . .
O1 O 0.2810(3) 0.4059(2) 0.10695(19) 0.0338(6) Uani 1 1 d . . . . .
N2 N 0.6315(4) 0.1221(3) 0.2738(2) 0.0287(6) Uani 1 1 d . . . . .
N1 N 0.5954(4) 0.2086(3) 0.0779(2) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.1852(4) 0.2201(3) 0.1194(2) 0.0498(8) Uani 1 1 d . . . . .
N4 N 0.6123(4) 0.4531(3) 0.2061(2) 0.0358(7) Uani 1 1 d . . . . .
N3 N 0.3599(4) 0.3149(3) 0.3274(2) 0.0360(7) Uani 1 1 d . . . . .
O5 O -0.1880(5) 0.3179(3) 0.5247(3) 0.0602(9) Uani 1 1 d . . . . .
N5 N 0.1625(4) 0.3409(4) 0.0817(3) 0.0432(8) Uani 1 1 d . . . . .
C5 C 0.6606(5) 0.0772(4) 0.1050(3) 0.0334(8) Uani 1 1 d . . . . .
C8 C 0.5407(5) 0.0919(4) 0.3748(3) 0.0365(9) Uani 1 1 d . . . . .
H8A H 0.625300 0.034731 0.423232 0.044 Uiso 1 1 calc R . . . .
H8B H 0.437773 0.045359 0.371797 0.044 Uiso 1 1 calc R . . . .
C1 C 0.6092(5) 0.2722(4) -0.0197(3) 0.0350(8) Uani 1 1 d . . . . .
H1 H 0.564350 0.363006 -0.038112 0.042 Uiso 1 1 calc R . . . .
C7 C 0.8194(5) 0.1490(4) 0.2830(3) 0.0391(9) Uani 1 1 d . . . . .
H7A H 0.873481 0.174310 0.216841 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.890338 0.069576 0.320040 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.816097 0.220380 0.318239 0.059 Uiso 1 1 calc GR . . . .
O3 O 0.0713(5) 0.1721(4) 0.5852(3) 0.0831(12) Uani 1 1 d . . . . .
C11 C 0.5420(6) 0.5014(4) 0.2869(3) 0.0438(10) Uani 1 1 d . . . . .
O4 O -0.1827(6) 0.0881(4) 0.5682(4) 0.0995(16) Uani 1 1 d . . . . .
C6 C 0.6337(6) 0.0165(4) 0.2159(3) 0.0375(9) Uani 1 1 d . . . . .
H6A H 0.519578 -0.020126 0.226918 0.045 Uiso 1 1 calc R . . . .
H6B H 0.731869 -0.055629 0.238057 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4768(5) 0.2227(4) 0.4069(3) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.407915 0.205938 0.470371 0.046 Uiso 1 1 calc R . . . .
H9B H 0.581124 0.263991 0.417094 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7633(5) 0.4944(4) 0.1589(4) 0.0460(11) Uani 1 1 d . . . . .
H15 H 0.810786 0.461039 0.102985 0.055 Uiso 1 1 calc R . . . .
C4 C 0.7403(6) 0.0067(4) 0.0353(3) 0.0424(9) Uani 1 1 d . . . . .
H4 H 0.784885 -0.083936 0.055121 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3646(6) 0.4560(4) 0.3305(3) 0.0477(11) Uani 1 1 d . . . . .
H10A H 0.348966 0.466466 0.399941 0.057 Uiso 1 1 calc R . . . .
H10B H 0.264354 0.512169 0.292366 0.057 Uiso 1 1 calc R . . . .
C3 C 0.7535(6) 0.0728(4) -0.0660(3) 0.0442(10) Uani 1 1 d . . . . .
H3 H 0.806155 0.026730 -0.114533 0.053 Uiso 1 1 calc R . . . .
C2 C 0.6877(6) 0.2066(4) -0.0926(3) 0.0423(9) Uani 1 1 d . . . . .
H2 H 0.696074 0.252642 -0.159506 0.051 Uiso 1 1 calc R . . . .
C14 C 0.8505(7) 0.5867(5) 0.1923(6) 0.0740(19) Uani 1 1 d . . . . .
H14 H 0.954199 0.616370 0.158550 0.089 Uiso 1 1 calc R . . . .
C16 C 0.1688(5) 0.2861(5) 0.3432(3) 0.0514(11) Uani 1 1 d . . . . .
H16A H 0.097641 0.336719 0.287043 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.118636 0.310780 0.404376 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.166966 0.192122 0.348251 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.7802(10) 0.6325(5) 0.2758(6) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.838393 0.692090 0.300372 0.109 Uiso 1 1 calc R . . . .
C12 C 0.6230(9) 0.5907(5) 0.3240(4) 0.0713(17) Uani 1 1 d . . . . .
H12 H 0.573516 0.622452 0.380274 0.086 Uiso 1 1 calc R . . . .
Cl1 Cl -0.13232(16) 0.19740(10) 0.59635(8) 0.0478(3) Uani 1 1 d . . . . .
O6A O -0.1498(10) 0.2150(7) 0.6926(3) 0.117(2) Uani 0.8 1 d . . P A 1
O6B O -0.348(2) 0.1942(19) 0.6568(13) 0.065(5) Uani 0.2 1 d . . P A 2


_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 1.996(2) . ?
Cu1 N2 2.038(3) . ?
Cu1 N1 1.990(3) . ?
Cu1 N4 2.194(3) . ?
Cu1 N3 2.050(3) . ?
O1 N5 1.289(4) . ?
N2 C8 1.481(4) . ?
N2 C7 1.482(4) . ?
N2 C6 1.477(5) . ?
N1 C5 1.347(5) . ?
N1 C1 1.347(4) . ?
O2 N5 1.230(4) . ?
N4 C11 1.348(5) . ?
N4 C15 1.337(5) . ?
N3 C9 1.495(5) . ?
N3 C10 1.474(5) . ?
N3 C16 1.487(5) . ?
O5 Cl1 1.423(3) . ?
C5 C6 1.510(5) . ?
C5 C4 1.373(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.511(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O3 Cl1 1.500(4) . ?
C11 C10 1.509(6) . ?
C11 C12 1.370(6) . ?
O4 Cl1 1.377(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.396(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.397(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.368(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(10) . ?
C12 H12 0.9300 . ?
Cl1 O6A 1.353(5) . ?
Cl1 O6B 1.759(15) . ?

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 N2 164.23(11) . . ?
O1 Cu1 N4 92.32(11) . . ?
O1 Cu1 N3 95.49(11) . . ?
N2 Cu1 N4 103.43(11) . . ?
N2 Cu1 N3 86.31(12) . . ?
N1 Cu1 O1 94.55(11) . . ?
N1 Cu1 N2 81.37(12) . . ?
N1 Cu1 N4 108.07(12) . . ?
N1 Cu1 N3 165.89(12) . . ?
N3 Cu1 N4 81.40(13) . . ?
N5 O1 Cu1 112.1(2) . . ?
C8 N2 Cu1 106.3(2) . . ?
C8 N2 C7 110.5(3) . . ?
C7 N2 Cu1 111.6(2) . . ?
C6 N2 Cu1 104.5(2) . . ?
C6 N2 C8 113.7(3) . . ?
C6 N2 C7 110.1(3) . . ?
C5 N1 Cu1 113.4(2) . . ?
C1 N1 Cu1 127.2(3) . . ?
C1 N1 C5 119.3(3) . . ?
C11 N4 Cu1 109.6(3) . . ?
C15 N4 Cu1 129.5(3) . . ?
C15 N4 C11 119.9(4) . . ?
C9 N3 Cu1 105.9(2) . . ?
C10 N3 Cu1 107.5(2) . . ?
C10 N3 C9 110.9(3) . . ?
C10 N3 C16 109.3(3) . . ?
C16 N3 Cu1 113.5(3) . . ?
C16 N3 C9 109.7(3) . . ?
O2 N5 O1 114.2(3) . . ?
N1 C5 C6 114.4(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
N2 C8 C9 108.3(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C11 C10 115.9(3) . . ?
N4 C11 C12 121.8(5) . . ?
C12 C11 C10 122.3(5) . . ?
N2 C6 C5 108.6(3) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N3 C9 C8 109.7(3) . . ?
N3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C15 H15 119.5 . . ?
N4 C15 C14 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
N3 C10 C11 111.5(3) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 H14 120.7 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 118.4(6) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
O5 Cl1 O3 105.5(2) . . ?
O5 Cl1 O6B 93.9(7) . . ?
O3 Cl1 O6B 157.9(7) . . ?
O4 Cl1 O5 111.3(2) . . ?
O4 Cl1 O3 102.0(3) . . ?
O4 Cl1 O6B 80.1(6) . . ?
O6A Cl1 O5 112.3(3) . . ?
O6A Cl1 O3 100.2(4) . . ?
O6A Cl1 O4 122.8(4) . . ?

_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 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_PKPB_CU2PYME_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2176962'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.211(C16 H22 Cl Cu N4 O4), 0.211(Cl O4)'
_chemical_formula_sum            'C3.37 H4.63 Cl0.42 Cu0.21 N0.84 O1.68'
_chemical_formula_weight         112.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8865(3)
_cell_length_b                   12.6743(4)
_cell_length_c                   18.5078(6)
_cell_angle_alpha                85.0760(10)
_cell_angle_beta                 84.0030(10)
_cell_angle_gamma                84.6500(10)
_cell_volume                     2057.99(12)
_cell_formula_units_Z            19
_cell_measurement_reflns_used    10238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      028.347
_cell_measurement_theta_min      1.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            144169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         1.110
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8893
_reflns_number_total             10238
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10238
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.175
_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)+(0.0644P)²+0.9639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 Cl3, O9, O10, O11, O12, Cl3', O9', O11', O10', O12'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Cl3 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim Cl3' \\sim O9' \\sim O11'
\\sim O10' \\sim O12': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(Cl3) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(Cl3') \\sim Ueq, Uanis(O9') \\sim Ueq,
Uanis(O11') \\sim Ueq, Uanis(O10') \\sim Ueq, Uanis(O12') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cl3')=Sof(O9')=Sof(O11')=Sof(O10')=Sof(O12')=1-FVAR(1)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.67511(3) 0.77043(2) 0.36443(2) 0.01187(7) Uani 1 1 d . . . . .
Cu2 Cu 0.36066(3) 0.23123(2) 0.13476(2) 0.01182(7) Uani 1 1 d . . . . .
Cl1 Cl 0.39485(5) 0.70789(4) 0.27305(3) 0.01576(10) Uani 1 1 d . . . . .
Cl2 Cl 0.02290(6) 0.77461(4) 0.55113(3) 0.02135(11) Uani 1 1 d . . . . .
Cl4 Cl 0.03223(6) 0.75749(4) 0.05525(3) 0.01870(11) Uani 1 1 d . . . . .
O1 O 0.53802(17) 0.75677(13) 0.27061(8) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.32213(18) 0.70463(13) 0.34675(8) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.30023(19) 0.76821(16) 0.22397(10) 0.0310(4) Uani 1 1 d . . . . .
O4 O 0.4274(2) 0.60074(14) 0.25147(10) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.0731(4) 0.66609(18) 0.55426(18) 0.0746(10) Uani 1 1 d . . . . .
O6 O -0.0081(3) 0.81561(19) 0.62033(11) 0.0483(6) Uani 1 1 d . . . . .
O7 O -0.1077(2) 0.79419(14) 0.51048(10) 0.0319(4) Uani 1 1 d . . . . .
O8 O 0.1430(3) 0.8325(3) 0.51198(15) 0.0707(8) Uani 1 1 d . . . . .
O13 O -0.0768(2) 0.73523(19) 0.11567(11) 0.0467(5) Uani 1 1 d . . . . .
O14 O -0.0465(2) 0.81021(15) -0.00398(9) 0.0325(4) Uani 1 1 d . . . . .
O15 O 0.1082(2) 0.65910(15) 0.03233(11) 0.0348(4) Uani 1 1 d . . . . .
O16 O 0.1416(3) 0.82311(19) 0.07356(16) 0.0613(7) Uani 1 1 d . . . . .
N1 N 0.61456(19) 0.67022(13) 0.44966(9) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.83454(19) 0.65019(13) 0.34056(9) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.55634(19) 0.90556(13) 0.38939(9) 0.0137(3) Uani 1 1 d . . . . .
N4 N 0.82851(19) 0.87074(13) 0.31850(9) 0.0149(3) Uani 1 1 d . . . . .
N5 N 0.48788(19) 0.09975(13) 0.10678(9) 0.0138(3) Uani 1 1 d . . . . .
N6 N 0.21962(18) 0.12438(13) 0.18420(9) 0.0135(3) Uani 1 1 d . . . . .
N7 N 0.39918(19) 0.32842(13) 0.04610(9) 0.0150(3) Uani 1 1 d . . . . .
N8 N 0.19322(18) 0.34602(13) 0.16085(9) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.6384(2) 0.08675(16) 0.08590(11) 0.0159(4) Uani 1 1 d . . . . .
H1 H 0.696558 0.146444 0.082866 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7102(2) -0.01059(17) 0.06883(11) 0.0184(4) Uani 1 1 d . . . . .
H2 H 0.815835 -0.017465 0.053598 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6258(2) -0.09824(17) 0.07423(12) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.673120 -0.165916 0.062790 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4716(2) -0.08582(16) 0.09654(11) 0.0179(4) Uani 1 1 d . . . . .
H4 H 0.411966 -0.144879 0.100989 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4062(2) 0.01415(16) 0.11220(10) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.2392(2) 0.03628(16) 0.13550(11) 0.0162(4) Uani 1 1 d . . . . .
H6A H 0.183002 0.056142 0.092206 0.019 Uiso 1 1 calc R U . . .
H6B H 0.198406 -0.028140 0.161458 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2741(2) 0.39181(16) 0.03167(11) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.2674(3) 0.45278(17) -0.03406(12) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.179655 0.498885 -0.043031 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3906(3) 0.44544(17) -0.08646(12) 0.0219(4) Uani 1 1 d . . . . .
H9 H 0.386630 0.484419 -0.132508 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5196(3) 0.38082(17) -0.07110(12) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.605416 0.374965 -0.106155 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5205(2) 0.32496(16) -0.00351(11) 0.0178(4) Uani 1 1 d . . . . .
H11 H 0.610094 0.282772 0.008137 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1409(2) 0.38766(16) 0.08936(11) 0.0167(4) Uani 1 1 d . . . . .
H12A H 0.089121 0.459830 0.093459 0.020 Uiso 1 1 calc R U . . .
H12B H 0.067099 0.341192 0.075166 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2607(2) 0.08453(18) 0.25791(11) 0.0196(4) Uani 1 1 d . . . . .
H13A H 0.191953 0.031310 0.278855 0.029 Uiso 1 1 calc R U . . .
H13B H 0.251683 0.143816 0.289210 0.029 Uiso 1 1 calc R U . . .
H13C H 0.365433 0.052139 0.254370 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0647(2) 0.18083(16) 0.18715(12) 0.0170(4) Uani 1 1 d . . . . .
H14A H -0.004993 0.142269 0.223134 0.020 Uiso 1 1 calc R U . . .
H14B H 0.025311 0.183324 0.138872 0.020 Uiso 1 1 calc R U . . .
C15 C 0.0719(2) 0.29316(17) 0.20881(11) 0.0177(4) Uani 1 1 d . . . . .
H15A H -0.027345 0.334355 0.204087 0.021 Uiso 1 1 calc R U . . .
H15B H 0.093912 0.290809 0.260287 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2443(2) 0.43436(17) 0.19727(12) 0.0190(4) Uani 1 1 d . . . . .
H16A H 0.159792 0.488957 0.204770 0.028 Uiso 1 1 calc R U . . .
H16B H 0.328256 0.465382 0.166614 0.028 Uiso 1 1 calc R U . . .
H16C H 0.278757 0.407087 0.244470 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6426(2) 0.98843(16) 0.38489(11) 0.0153(4) Uani 1 1 d . . . . .
C18 C 0.5806(3) 1.08973(16) 0.39926(11) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.642812 1.147364 0.395337 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4259(3) 1.10543(17) 0.41948(11) 0.0196(4) Uani 1 1 d . . . . .
H19 H 0.380814 1.174044 0.430020 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3374(2) 1.01983(17) 0.42417(11) 0.0186(4) Uani 1 1 d . . . . .
H20 H 0.231480 1.028963 0.438414 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4058(2) 0.92152(16) 0.40785(11) 0.0159(4) Uani 1 1 d . . . . .
H21 H 0.344967 0.863355 0.409667 0.019 Uiso 1 1 calc R U . . .
C22 C 0.8726(2) 0.60197(16) 0.41328(11) 0.0165(4) Uani 1 1 d . . . . .
H22A H 0.947933 0.643213 0.431673 0.020 Uiso 1 1 calc R U . . .
H22B H 0.918610 0.528352 0.408675 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7323(2) 0.60092(16) 0.46658(11) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.4874(2) 0.67591(16) 0.49606(11) 0.0162(4) Uani 1 1 d . . . . .
H24 H 0.402868 0.722385 0.482846 0.019 Uiso 1 1 calc R U . . .
C25 C 0.4757(3) 0.61658(16) 0.56214(11) 0.0191(4) Uani 1 1 d . . . . .
H25 H 0.385827 0.623589 0.594597 0.023 Uiso 1 1 calc R U . . .
C26 C 0.5981(3) 0.54632(18) 0.58030(12) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.593754 0.505405 0.625835 0.027 Uiso 1 1 calc R U . . .
C27 C 0.7263(3) 0.53677(17) 0.53115(12) 0.0207(4) Uani 1 1 d . . . . .
H27 H 0.809143 0.486809 0.541567 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8096(2) 0.96191(16) 0.36470(11) 0.0175(4) Uani 1 1 d . . . . .
H28A H 0.854702 1.024100 0.337767 0.021 Uiso 1 1 calc R U . . .
H28B H 0.862053 0.943340 0.409285 0.021 Uiso 1 1 calc R U . . .
C29 C 0.9789(2) 0.80879(16) 0.32217(12) 0.0182(4) Uani 1 1 d . . . . .
H29A H 1.008231 0.803886 0.372588 0.022 Uiso 1 1 calc R U . . .
H29B H 1.057402 0.844885 0.289770 0.022 Uiso 1 1 calc R U . . .
C30 C 0.9681(2) 0.69808(16) 0.29846(12) 0.0180(4) Uani 1 1 d . . . . .
H30A H 0.956236 0.702221 0.245663 0.022 Uiso 1 1 calc R U . . .
H30B H 1.062324 0.652851 0.307290 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7812(2) 0.56756(17) 0.29939(12) 0.0189(4) Uani 1 1 d . . . . .
H31A H 0.862974 0.511054 0.291601 0.028 Uiso 1 1 calc R U . . .
H31B H 0.752340 0.599564 0.252179 0.028 Uiso 1 1 calc R U . . .
H31C H 0.693132 0.537542 0.327229 0.028 Uiso 1 1 calc R U . . .
C32 C 0.8005(3) 0.90769(17) 0.24261(11) 0.0202(4) Uani 1 1 d . . . . .
H32A H 0.877880 0.954996 0.221987 0.030 Uiso 1 1 calc R U . . .
H32B H 0.699717 0.946232 0.242226 0.030 Uiso 1 1 calc R U . . .
H32C H 0.805476 0.846309 0.213401 0.030 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6493(3) 0.2707(3) 0.22308(19) 0.0147(4) Uani 0.777(7) 1 d . U P A 1
O9 O 0.4836(7) 0.2659(4) 0.2267(4) 0.0248(10) Uani 0.777(7) 1 d . U P A 1
O10 O 0.6818(3) 0.3383(3) 0.27521(15) 0.0366(8) Uani 0.777(7) 1 d . U P A 1
O11 O 0.7140(3) 0.1640(2) 0.23845(15) 0.0300(7) Uani 0.777(7) 1 d . U P A 1
O12 O 0.6978(11) 0.3075(11) 0.1504(7) 0.0228(13) Uani 0.777(7) 1 d . U P A 1
Cl3' Cl 0.6288(14) 0.2829(11) 0.2293(7) 0.0231(17) Uani 0.223(7) 1 d . U P A 2
O9' O 0.495(3) 0.2399(13) 0.2298(14) 0.017(2) Uani 0.223(7) 1 d . U P A 2
O11' O 0.7359(9) 0.2134(10) 0.2683(6) 0.036(3) Uani 0.223(7) 1 d . U P A 2
O10' O 0.6175(13) 0.3874(8) 0.2565(5) 0.032(2) Uani 0.223(7) 1 d . U P A 2
O12' O 0.725(4) 0.300(4) 0.154(3) 0.025(4) Uani 0.223(7) 1 d . U P A 2


_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 2.2499(15) . ?
Cu1 N1 1.9993(17) . ?
Cu1 N2 2.0266(17) . ?
Cu1 N3 1.9894(16) . ?
Cu1 N4 2.0231(17) . ?
Cu2 N5 1.9995(17) . ?
Cu2 N6 2.0264(17) . ?
Cu2 N7 1.9853(17) . ?
Cu2 N8 2.0324(17) . ?
Cu2 O9 2.211(7) . ?
Cu2 O9' 2.24(2) . ?
Cl1 O1 1.4611(15) . ?
Cl1 O2 1.4460(15) . ?
Cl1 O3 1.4273(16) . ?
Cl1 O4 1.4433(17) . ?
Cl2 O5 1.404(2) . ?
Cl2 O6 1.414(2) . ?
Cl2 O7 1.4388(17) . ?
Cl2 O8 1.447(2) . ?
Cl4 O13 1.428(2) . ?
Cl4 O14 1.4439(17) . ?
Cl4 O15 1.4368(17) . ?
Cl4 O16 1.421(2) . ?
N1 C23 1.347(3) . ?
N1 C24 1.346(3) . ?
N2 C22 1.488(3) . ?
N2 C30 1.498(3) . ?
N2 C31 1.486(2) . ?
N3 C17 1.349(3) . ?
N3 C21 1.347(3) . ?
N4 C28 1.483(3) . ?
N4 C29 1.491(3) . ?
N4 C32 1.480(3) . ?
N5 C1 1.352(3) . ?
N5 C5 1.352(3) . ?
N6 C6 1.481(2) . ?
N6 C13 1.483(2) . ?
N6 C14 1.489(2) . ?
N7 C7 1.346(3) . ?
N7 C11 1.341(3) . ?
N8 C12 1.486(3) . ?
N8 C15 1.494(3) . ?
N8 C16 1.484(2) . ?
C1 C2 1.381(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.509(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.511(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.384(3) . ?
C14 C15 1.521(3) . ?
C17 C18 1.385(3) . ?
C17 C28 1.506(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.378(3) . ?
C22 C23 1.508(3) . ?
C23 C27 1.386(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.390(3) . ?
C26 C27 1.384(3) . ?
C29 C30 1.520(3) . ?
Cl3 O9 1.474(7) . ?
Cl3 O10 1.412(4) . ?
Cl3 O11 1.436(4) . ?
Cl3 O12 1.422(13) . ?
Cl3' O9' 1.35(3) . ?
Cl3' O11' 1.442(15) . ?
Cl3' O10' 1.448(15) . ?
Cl3' O12' 1.57(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O1 111.49(6) . . ?
N1 Cu1 N2 83.12(7) . . ?
N1 Cu1 N4 146.61(7) . . ?
N2 Cu1 O1 96.44(6) . . ?
N3 Cu1 O1 91.53(6) . . ?
N3 Cu1 N1 102.46(7) . . ?
N3 Cu1 N2 167.87(7) . . ?
N3 Cu1 N4 82.53(7) . . ?
N4 Cu1 O1 101.24(6) . . ?
N4 Cu1 N2 86.95(7) . . ?
N5 Cu2 N6 82.58(7) . . ?
N5 Cu2 N8 167.57(7) . . ?
N5 Cu2 O9 98.09(14) . . ?
N5 Cu2 O9' 90.4(5) . . ?
N6 Cu2 N8 87.12(7) . . ?
N6 Cu2 O9 101.32(18) . . ?
N6 Cu2 O9' 96.5(6) . . ?
N7 Cu2 N5 101.21(7) . . ?
N7 Cu2 N6 143.90(7) . . ?
N7 Cu2 N8 83.10(7) . . ?
N7 Cu2 O9 113.43(18) . . ?
N7 Cu2 O9' 119.2(5) . . ?
N8 Cu2 O9 90.72(14) . . ?
N8 Cu2 O9' 97.7(5) . . ?
O2 Cl1 O1 109.19(9) . . ?
O3 Cl1 O1 109.06(10) . . ?
O3 Cl1 O2 110.89(10) . . ?
O3 Cl1 O4 109.99(11) . . ?
O4 Cl1 O1 108.53(10) . . ?
O4 Cl1 O2 109.14(10) . . ?
O5 Cl2 O6 113.67(17) . . ?
O5 Cl2 O7 110.14(13) . . ?
O5 Cl2 O8 107.7(2) . . ?
O6 Cl2 O7 110.64(12) . . ?
O6 Cl2 O8 106.93(16) . . ?
O7 Cl2 O8 107.47(15) . . ?
O13 Cl4 O14 108.62(12) . . ?
O13 Cl4 O15 109.03(13) . . ?
O15 Cl4 O14 108.85(11) . . ?
O16 Cl4 O13 111.61(16) . . ?
O16 Cl4 O14 109.48(14) . . ?
O16 Cl4 O15 109.21(14) . . ?
Cl1 O1 Cu1 127.18(9) . . ?
C23 N1 Cu1 111.08(13) . . ?
C24 N1 Cu1 128.71(14) . . ?
C24 N1 C23 119.14(17) . . ?
C22 N2 Cu1 103.78(12) . . ?
C22 N2 C30 111.48(16) . . ?
C30 N2 Cu1 107.66(12) . . ?
C31 N2 Cu1 114.30(12) . . ?
C31 N2 C22 109.18(16) . . ?
C31 N2 C30 110.31(16) . . ?
C17 N3 Cu1 112.93(13) . . ?
C21 N3 Cu1 127.71(14) . . ?
C21 N3 C17 119.34(17) . . ?
C28 N4 Cu1 105.18(12) . . ?
C28 N4 C29 112.62(16) . . ?
C29 N4 Cu1 105.00(12) . . ?
C32 N4 Cu1 111.86(13) . . ?
C32 N4 C28 110.11(16) . . ?
C32 N4 C29 111.80(16) . . ?
C1 N5 Cu2 129.14(14) . . ?
C1 N5 C5 118.69(17) . . ?
C5 N5 Cu2 112.15(13) . . ?
C6 N6 Cu2 104.08(12) . . ?
C6 N6 C13 109.96(16) . . ?
C6 N6 C14 113.02(15) . . ?
C13 N6 Cu2 112.41(12) . . ?
C13 N6 C14 111.58(16) . . ?
C14 N6 Cu2 105.53(12) . . ?
C7 N7 Cu2 111.64(14) . . ?
C11 N7 Cu2 127.90(14) . . ?
C11 N7 C7 119.50(18) . . ?
C12 N8 Cu2 103.86(12) . . ?
C12 N8 C15 111.90(15) . . ?
C15 N8 Cu2 107.16(12) . . ?
C16 N8 Cu2 114.14(12) . . ?
C16 N8 C12 109.35(16) . . ?
C16 N8 C15 110.32(16) . . ?
N5 C1 C2 122.05(19) . . ?
C1 C2 C3 119.10(19) . . ?
C2 C3 C4 119.20(19) . . ?
C5 C4 C3 118.86(19) . . ?
N5 C5 C4 122.10(19) . . ?
N5 C5 C6 114.98(17) . . ?
C4 C5 C6 122.91(18) . . ?
N6 C6 C5 108.69(16) . . ?
N7 C7 C8 121.26(19) . . ?
N7 C7 C12 115.93(18) . . ?
C8 C7 C12 122.73(19) . . ?
C9 C8 C7 119.0(2) . . ?
C10 C9 C8 119.5(2) . . ?
C11 C10 C9 118.5(2) . . ?
N7 C11 C10 122.2(2) . . ?
N8 C12 C7 110.31(16) . . ?
N6 C14 C15 109.29(16) . . ?
N8 C15 C14 109.76(16) . . ?
N3 C17 C18 121.71(19) . . ?
N3 C17 C28 115.15(17) . . ?
C18 C17 C28 123.13(19) . . ?
C17 C18 C19 118.75(19) . . ?
C18 C19 C20 119.36(19) . . ?
C21 C20 C19 119.0(2) . . ?
N3 C21 C20 121.83(19) . . ?
N2 C22 C23 110.62(16) . . ?
N1 C23 C22 116.03(18) . . ?
N1 C23 C27 121.47(19) . . ?
C27 C23 C22 122.41(19) . . ?
N1 C24 C25 122.25(19) . . ?
C24 C25 C26 118.7(2) . . ?
C27 C26 C25 119.1(2) . . ?
C26 C27 C23 119.2(2) . . ?
N4 C28 C17 108.67(16) . . ?
N4 C29 C30 108.90(16) . . ?
N2 C30 C29 109.51(16) . . ?
O10 Cl3 O9 109.0(4) . . ?
O10 Cl3 O11 111.2(3) . . ?
O10 Cl3 O12 113.0(6) . . ?
O11 Cl3 O9 106.8(3) . . ?
O12 Cl3 O9 106.6(6) . . ?
O12 Cl3 O11 109.9(6) . . ?
Cl3 O9 Cu2 124.6(5) . . ?
O9' Cl3' O11' 111.6(13) . . ?
O9' Cl3' O10' 115.0(13) . . ?
O9' Cl3' O12' 117(2) . . ?
O11' Cl3' O10' 109.2(11) . . ?
O11' Cl3' O12' 100.1(17) . . ?
O10' Cl3' O12' 102(2) . . ?
Cl3' O9' Cu2 127.4(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
