# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2161691'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C32 H32 Cu N2 O2'
_chemical_formula_sum            'C32 H32 Cu N2 O2'
_chemical_formula_weight         540.169
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.729(2)
_cell_length_b                   8.0880(15)
_cell_length_c                   14.580(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.523(4)
_cell_angle_gamma                90
_cell_volume                     1364.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.67
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0658 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.9015.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             567.032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15732
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1903
_reflns_number_total             2709
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3988
_refine_diff_density_min         -0.3917
_refine_diff_density_rms         0.0761
_refine_ls_d_res_high            0.8066
_refine_ls_d_res_low             7.1895
_refine_ls_goodness_of_fit_ref   0.9854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.9854
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+0.0941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1093
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C5(H5), C6(H6), C3(H3), C13(H13), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.04232(17) Uani 1.000000 2 S T P
O1 O 0.37077(15) 0.5192(2) 0.55953(14) 0.0570(5) Uani 1.000000 1 . . .
N1 N 0.58117(16) 0.6792(3) 0.57746(15) 0.0461(5) Uani 1.000000 1 . . .
C2 C 0.3653(2) 0.5797(3) 0.64148(19) 0.0426(6) Uani 1.000000 1 . . .
C8 C 0.6763(2) 0.7664(3) 0.54545(18) 0.0471(7) Uani 1.000000 1 . . .
C1 C 0.4526(2) 0.6789(3) 0.69196(18) 0.0435(6) Uani 1.000000 1 . . .
C4 C 0.2585(2) 0.6014(4) 0.7695(2) 0.0578(8) Uani 1.000000 1 . . .
H4 H 0.1931(2) 0.5761(4) 0.7951(2) 0.0694(9) Uiso 1.000000 1 R . .
C7 C 0.5513(2) 0.7307(3) 0.65379(19) 0.0476(7) Uani 1.000000 1 . . .
H7 H 0.5988(2) 0.8095(3) 0.68730(19) 0.0571(8) Uiso 1.000000 1 R . .
C9 C 0.7888(2) 0.7166(4) 0.5739(2) 0.0534(7) Uani 1.000000 1 . . .
C5 C 0.3462(3) 0.6954(4) 0.8207(2) 0.0591(8) Uani 1.000000 1 . . .
H5 H 0.3408(3) 0.7310(4) 0.8805(2) 0.0710(9) Uiso 1.000000 1 R . .
C6 C 0.4406(2) 0.7341(4) 0.7810(2) 0.0556(7) Uani 1.000000 1 . . .
H6 H 0.4986(2) 0.7992(4) 0.8141(2) 0.0667(9) Uiso 1.000000 1 R . .
C3 C 0.2670(2) 0.5460(4) 0.6828(2) 0.0544(7) Uani 1.000000 1 . . .
H3 H 0.2067(2) 0.4846(4) 0.6500(2) 0.0652(9) Uiso 1.000000 1 R . .
C13 C 0.6500(3) 0.8942(4) 0.4843(2) 0.0603(8) Uani 1.000000 1 . . .
H13 H 0.5730(3) 0.9228(4) 0.4647(2) 0.0724(10) Uiso 1.000000 1 R . .
C10 C 0.8751(2) 0.8034(4) 0.5397(2) 0.0692(9) Uani 1.000000 1 . . .
H10 H 0.9520(2) 0.7728(4) 0.5576(2) 0.0830(11) Uiso 1.000000 1 R . .
C14 C 0.8221(2) 0.5707(4) 0.6390(2) 0.0633(8) Uani 1.000000 1 . . .
H14 H 0.7507(2) 0.5192(4) 0.6516(2) 0.0759(10) Uiso 1.000000 1 R . .
C11 C 0.8480(3) 0.9344(5) 0.4794(3) 0.0849(11) Uani 1.000000 1 . . .
H11 H 0.9067(3) 0.9919(5) 0.4574(3) 0.1018(14) Uiso 1.000000 1 R . .
C12 C 0.7347(3) 0.9805(4) 0.4515(3) 0.0782(11) Uani 1.000000 1 . . .
H12 H 0.7161(3) 1.0690(4) 0.4111(3) 0.0938(13) Uiso 1.000000 1 R . .
C16 C 0.8896(3) 0.4407(5) 0.5939(3) 0.0848(11) Uani 1.000000 1 . . .
H16a H 0.8464(11) 0.410(2) 0.5346(9) 0.1271(17) Uiso 1.000000 1 GR . .
H16b H 0.9629(10) 0.4856(12) 0.5854(17) 0.1271(17) Uiso 1.000000 1 GR . .
H16c H 0.902(2) 0.3451(14) 0.6334(9) 0.1271(17) Uiso 1.000000 1 GR . .
C15 C 0.8910(4) 0.6241(6) 0.7300(3) 0.1256(17) Uani 1.000000 1 . . .
H15a H 0.9558(18) 0.689(4) 0.7188(3) 0.188(3) Uiso 1.000000 1 GR . .
H15b H 0.8431(10) 0.689(4) 0.7635(11) 0.188(3) Uiso 1.000000 1 GR . .
H15c H 0.918(3) 0.5284(6) 0.7660(11) 0.188(3) Uiso 1.000000 1 GR . .


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 1.8736(19) . ?
Cu1 O1 1.8736(19) 3_666 ?
Cu1 N1 1.982(2) . ?
Cu1 N1 1.982(2) 3_666 ?
O1 C2 1.302(3) . ?
N1 C8 1.461(3) . ?
N1 C7 1.290(3) . ?
C2 C1 1.409(3) . ?
C2 C3 1.413(4) . ?
C8 C9 1.376(4) . ?
C8 C13 1.367(4) . ?
C1 C7 1.427(3) . ?
C1 C6 1.402(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C3 1.360(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.390(4) . ?
C9 C14 1.524(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(4) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.363(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(5) . ?
C14 H14 0.9800 . ?
C14 C16 1.529(5) . ?
C14 C15 1.499(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 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 O1 180.0 3_666 . ?
N1 Cu1 O1 91.41(8) . . ?
N1 Cu1 O1 88.59(8) . 3_666 ?
N1 Cu1 O1 88.59(8) 3_666 . ?
N1 Cu1 O1 91.41(8) 3_666 3_666 ?
N1 Cu1 N1 180.0 3_666 . ?
C2 O1 Cu1 128.52(16) . . ?
C8 N1 Cu1 119.44(17) . . ?
C7 N1 Cu1 123.66(17) . . ?
C7 N1 C8 116.8(2) . . ?
C1 C2 O1 123.4(2) . . ?
C3 C2 O1 119.1(2) . . ?
C3 C2 C1 117.4(2) . . ?
C9 C8 N1 120.5(2) . . ?
C13 C8 N1 118.1(2) . . ?
C13 C8 C9 121.3(3) . . ?
C7 C1 C2 122.0(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 118.7(2) . . ?
C5 C4 H4 119.45(17) . . ?
C3 C4 H4 119.45(17) . . ?
C3 C4 C5 121.1(3) . . ?
C1 C7 N1 126.5(2) . . ?
H7 C7 N1 116.73(14) . . ?
H7 C7 C1 116.73(15) . . ?
C10 C9 C8 117.6(3) . . ?
C14 C9 C8 123.2(2) . . ?
C14 C9 C10 119.2(3) . . ?
H5 C5 C4 120.78(17) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5 120.78(18) . . ?
C5 C6 C1 122.1(3) . . ?
H6 C6 C1 118.94(15) . . ?
H6 C6 C5 118.94(18) . . ?
C4 C3 C2 121.6(3) . . ?
H3 C3 C2 119.22(16) . . ?
H3 C3 C4 119.22(17) . . ?
H13 C13 C8 119.44(16) . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4(2) . . ?
H10 C10 C9 119.62(18) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.62(19) . . ?
H14 C14 C9 107.94(15) . . ?
C16 C14 C9 111.3(3) . . ?
C16 C14 H14 107.9(2) . . ?
C15 C14 C9 111.9(3) . . ?
C15 C14 H14 107.9(2) . . ?
C15 C14 C16 109.7(3) . . ?
H11 C11 C10 119.82(19) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8(2) . . ?
C11 C12 C13 118.8(3) . . ?
H12 C12 C13 120.6(2) . . ?
H12 C12 C11 120.6(2) . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 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 C2 C1 16.0(2) . . . . ?
Cu1 O1 C2 C1 16.0(2) 3_666 . . . ?
Cu1 O1 C2 C3 -164.4(2) . . . . ?
Cu1 O1 C2 C3 -164.4(2) 3_666 . . . ?
Cu1 N1 C8 C9 -94.2(2) 3_666 . . . ?
Cu1 N1 C8 C9 -94.2(2) . . . . ?
Cu1 N1 C8 C13 83.6(2) 3_666 . . . ?
Cu1 N1 C8 C13 83.6(2) . . . . ?
Cu1 N1 C7 C1 -4.8(2) 3_666 . . . ?
Cu1 N1 C7 C1 -4.8(2) . . . . ?
O1 C2 C1 C7 4.5(3) . . . . ?
O1 C2 C1 C6 -178.0(3) . . . . ?
O1 C2 C3 C4 177.8(3) . . . . ?
N1 C8 C9 C10 179.0(3) . . . . ?
N1 C8 C9 C14 0.1(3) . . . . ?
N1 C8 C13 C12 -179.9(3) . . . . ?
N1 C7 C1 C2 -9.7(3) . . . . ?
N1 C7 C1 C6 172.8(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C8 C9 C10 C11 -0.0(3) . . . . ?
C8 C9 C14 C16 121.9(3) . . . . ?
C8 C9 C14 C15 -115.0(3) . . . . ?
C8 C13 C12 C11 1.5(4) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_21tly_CuL_173K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2161690'
loop_
_audit_author_name
_audit_author_address
'Tunde Yusuf'
;University of Johannesburg
South Africa
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '2(C13 H9 Cl Cu0.5 N O)'
_chemical_formula_sum            'C26 H18 Cl2 Cu N2 O2'
_chemical_formula_weight         524.896
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4573(13)
_cell_length_b                   10.3353(14)
_cell_length_c                   12.3379(16)
_cell_angle_alpha                67.664(3)
_cell_angle_beta                 85.467(3)
_cell_angle_gamma                82.743(3)
_cell_volume                     1105.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0698 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8504.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             535.589
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.148
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31408
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9945
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4183
_reflns_number_total             5803
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.1239
_refine_diff_density_min         -0.6631
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.7347
_refine_ls_d_res_low             9.5076
_refine_ls_goodness_of_fit_ref   1.0208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.0208
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.8315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1082
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00T(H00T), C00K(H00K), C00J(H00J), C00P(H00P),
 C00L(H00L), C00C(H00C), C00H(H00H), C00N(H00N), C00S(H00S), C00M(H00M),
 C00W(H00W), C00Y(H00Y), C00X(H00X), C00V(H00V), C00E(H00E), C00F(H00F)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu01 Cu 0.0 1.0 0.5 0.02155(12) Uani 1.000000 2 S T P
Cu02 Cu 0.5 0.5 1.0 0.02179(12) Uani 1.000000 2 S T P
Cl03 Cl 0.64969(8) 0.87062(8) 0.98715(7) 0.03929(19) Uani 1.000000 1 . . .
Cl04 Cl 0.05064(8) 0.70272(9) 0.46021(7) 0.0425(2) Uani 1.000000 1 . . .
O005 O -0.02585(19) 0.9409(2) 0.66483(16) 0.0289(4) Uani 1.000000 1 . . .
O006 O 0.4953(2) 0.4887(2) 0.85247(16) 0.0295(4) Uani 1.000000 1 . . .
N007 N 0.1966(2) 0.9031(2) 0.51651(18) 0.0230(5) Uani 1.000000 1 . . .
N008 N 0.6796(2) 0.5928(2) 0.95544(18) 0.0240(5) Uani 1.000000 1 . . .
C009 C 0.2202(3) 0.8821(3) 0.7170(2) 0.0222(5) Uani 1.000000 1 . . .
C00A C 0.2633(3) 0.8683(3) 0.4214(2) 0.0232(5) Uani 1.000000 1 . . .
C00B C 0.6688(3) 0.6463(3) 0.7467(2) 0.0231(5) Uani 1.000000 1 . . .
C00C C 0.3848(3) 0.9247(3) 0.3624(2) 0.0265(6) Uani 1.000000 1 . . .
C00D C 0.5571(3) 0.5639(3) 0.7537(2) 0.0219(5) Uani 1.000000 1 . . .
C00E C 0.2719(3) 0.8709(3) 0.6088(2) 0.0228(5) Uani 1.000000 1 . . .
C00F C 0.7274(3) 0.6513(3) 0.8482(2) 0.0243(5) Uani 1.000000 1 . . .
C00G C 0.0729(3) 0.9127(3) 0.7410(2) 0.0239(5) Uani 1.000000 1 . . .
C00H C 0.5101(3) 0.5633(3) 0.6479(2) 0.0249(6) Uani 1.000000 1 . . .
C00I C 0.2040(3) 0.7739(3) 0.3870(2) 0.0275(6) Uani 1.000000 1 . . .
C00J C 0.2653(3) 0.7349(3) 0.2974(3) 0.0317(6) Uani 1.000000 1 . . .
C00K C 0.3182(3) 0.8457(3) 0.8077(2) 0.0283(6) Uani 1.000000 1 . . .
C00L C 0.4478(3) 0.8850(3) 0.2721(2) 0.0299(6) Uani 1.000000 1 . . .
C00M C 0.7301(3) 0.7223(3) 0.6362(2) 0.0291(6) Uani 1.000000 1 . . .
C00N C 0.5723(3) 0.6379(3) 0.5419(2) 0.0288(6) Uani 1.000000 1 . . .
C00O C 0.7501(3) 0.7193(3) 1.0728(2) 0.0304(6) Uani 1.000000 1 . . .
C00P C 0.3883(3) 0.7906(3) 0.2405(2) 0.0330(6) Uani 1.000000 1 . . .
C00Q C 0.7596(3) 0.5997(3) 1.0475(2) 0.0278(6) Uani 1.000000 1 . . .
C00R C 0.0318(3) 0.9068(3) 0.8554(2) 0.0300(6) Uani 1.000000 1 . . .
C00S C 0.6831(3) 0.7190(3) 0.5346(2) 0.0331(7) Uani 1.000000 1 . . .
C00T C 0.2751(3) 0.8414(3) 0.9180(3) 0.0344(7) Uani 1.000000 1 . . .
C00U C 0.1304(3) 0.8726(3) 0.9409(3) 0.0362(7) Uani 1.000000 1 . . .
C00V C 0.8213(3) 0.7204(4) 1.1683(3) 0.0399(7) Uani 1.000000 1 . . .
C00W C 0.8428(3) 0.4757(4) 1.1173(2) 0.0366(7) Uani 1.000000 1 . . .
C00X C 0.8991(4) 0.5985(4) 1.2372(3) 0.0463(8) Uani 1.000000 1 . . .
C00Y C 0.9094(4) 0.4786(4) 1.2123(3) 0.0456(8) Uani 1.000000 1 . . .
H00R H -0.0660(3) 0.9268(3) 0.8736(2) 0.0360(7) Uiso 1.000000 1 R . .
H00U H 0.0996(3) 0.8703(3) 1.0168(3) 0.0434(8) Uiso 1.000000 1 R . .
H00T H 0.3424(3) 0.8177(3) 0.9776(3) 0.0413(8) Uiso 1.000000 1 R . .
H00K H 0.4163(3) 0.8236(3) 0.7918(2) 0.0340(7) Uiso 1.000000 1 R . .
H00J H 0.2234(3) 0.6703(3) 0.2750(3) 0.0380(7) Uiso 1.000000 1 R . .
H00P H 0.4319(3) 0.7634(3) 0.1793(2) 0.0396(8) Uiso 1.000000 1 R . .
H00L H 0.5320(3) 0.9235(3) 0.2323(2) 0.0359(7) Uiso 1.000000 1 R . .
H00C H 0.4258(3) 0.9908(3) 0.3835(2) 0.0318(7) Uiso 1.000000 1 R . .
H00H H 0.4340(3) 0.5102(3) 0.6504(2) 0.0299(7) Uiso 1.000000 1 R . .
H00N H 0.5397(3) 0.6344(3) 0.4722(2) 0.0346(7) Uiso 1.000000 1 R . .
H00S H 0.7251(3) 0.7710(3) 0.4607(2) 0.0397(8) Uiso 1.000000 1 R . .
H00M H 0.8056(3) 0.7769(3) 0.6318(2) 0.0349(7) Uiso 1.000000 1 R . .
H00W H 0.8525(3) 0.3932(4) 1.0995(2) 0.0439(9) Uiso 1.000000 1 R . .
H00Y H 0.9634(4) 0.3959(4) 1.2613(3) 0.0547(10) Uiso 1.000000 1 R . .
H00X H 0.9462(4) 0.5972(4) 1.3028(3) 0.0556(10) Uiso 1.000000 1 R . .
H00V H 0.8159(3) 0.8034(4) 1.1849(3) 0.0479(9) Uiso 1.000000 1 R . .
H00E H 0.3694(3) 0.8371(3) 0.6037(2) 0.0273(6) Uiso 1.000000 1 R . .
H00F H 0.8083(3) 0.7017(3) 0.8361(2) 0.0292(6) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O005 1.8931(18) 2_576 ?
Cu01 O005 1.8931(18) . ?
Cu01 N007 1.984(2) . ?
Cu01 N007 1.984(2) 2_576 ?
Cu02 O006 1.8720(18) . ?
Cu02 O006 1.8720(18) 2_667 ?
Cu02 N008 1.993(2) . ?
Cu02 N008 1.993(2) 2_667 ?
Cl03 C00O 1.729(3) . ?
Cl04 C00I 1.737(3) . ?
O005 C00G 1.304(3) . ?
O006 C00D 1.309(3) . ?
N007 C00A 1.432(3) . ?
N007 C00E 1.302(3) . ?
N008 C00F 1.299(3) . ?
N008 C00Q 1.442(3) . ?
C009 C00E 1.427(3) . ?
C009 C00G 1.422(4) . ?
C009 C00K 1.417(3) . ?
C00A C00C 1.380(4) . ?
C00A C00I 1.391(4) . ?
C00B C00D 1.416(4) . ?
C00B C00F 1.429(4) . ?
C00B C00M 1.410(4) . ?
C00C C00L 1.395(4) . ?
C00C H00C 0.9500 . ?
C00D C00H 1.415(3) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00G C00R 1.415(4) . ?
C00H C00N 1.371(4) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.378(4) . ?
C00J C00P 1.383(4) . ?
C00J H00J 0.9500 . ?
C00K C00T 1.376(4) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.373(4) . ?
C00L H00L 0.9500 . ?
C00M C00S 1.377(4) . ?
C00M H00M 0.9500 . ?
C00N C00S 1.399(4) . ?
C00N H00N 0.9500 . ?
C00O C00Q 1.376(4) . ?
C00O C00V 1.407(4) . ?
C00P H00P 0.9500 . ?
C00Q C00W 1.420(4) . ?
C00R C00U 1.378(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00U 1.397(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00X 1.379(5) . ?
C00V H00V 0.9500 . ?
C00W C00Y 1.384(4) . ?
C00W H00W 0.9500 . ?
C00X C00Y 1.376(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?

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
O005 Cu01 O005 180.0 . 2_576 ?
N007 Cu01 O005 88.97(8) 2_576 . ?
N007 Cu01 O005 91.03(8) 2_576 2_576 ?
N007 Cu01 O005 88.97(8) . 2_576 ?
N007 Cu01 O005 91.03(8) . . ?
N007 Cu01 N007 180.0 2_576 . ?
O006 Cu02 O006 180.0 2_667 . ?
N008 Cu02 O006 88.47(8) . 2_667 ?
N008 Cu02 O006 91.53(8) . . ?
N008 Cu02 O006 88.47(8) 2_667 . ?
N008 Cu02 O006 91.53(8) 2_667 2_667 ?
N008 Cu02 N008 180.0 . 2_667 ?
C00G O005 Cu01 126.99(17) . 2_576 ?
C00D O006 Cu02 128.46(17) . . ?
C00A N007 Cu01 119.22(16) . . ?
C00E N007 Cu01 123.93(18) . . ?
C00E N007 C00A 116.8(2) . . ?
C00F N008 Cu02 124.15(17) . 2_667 ?
C00Q N008 Cu02 118.15(16) . 2_667 ?
C00Q N008 C00F 117.7(2) . . ?
C00G C009 C00E 122.4(2) . . ?
C00K C009 C00E 117.9(2) . . ?
C00K C009 C00G 119.3(2) . . ?
C00C C00A N007 122.4(2) . . ?
C00I C00A N007 119.0(2) . . ?
C00I C00A C00C 118.5(2) . . ?
C00F C00B C00D 122.6(2) . . ?
C00M C00B C00D 119.4(2) . . ?
C00M C00B C00F 117.9(2) . . ?
C00L C00C C00A 120.3(3) . . ?
H00C C00C C00A 119.83(16) . . ?
H00C C00C C00L 119.83(17) . . ?
C00B C00D O006 123.6(2) . . ?
C00H C00D O006 118.4(2) . . ?
C00H C00D C00B 118.0(2) . . ?
C009 C00E N007 125.4(2) . . ?
H00E C00E N007 117.30(15) . . ?
H00E C00E C009 117.30(14) . . ?
C00B C00F N008 125.6(2) . . ?
H00F C00F N008 117.18(15) . . ?
H00F C00F C00B 117.18(14) . . ?
C009 C00G O005 123.7(2) . . ?
C00R C00G O005 118.7(2) . . ?
C00R C00G C009 117.6(2) . . ?
C00N C00H C00D 121.2(2) . . ?
H00H C00H C00D 119.42(15) . . ?
H00H C00H C00N 119.42(16) . . ?
C00A C00I Cl04 119.0(2) . . ?
C00J C00I Cl04 119.6(2) . . ?
C00J C00I C00A 121.4(3) . . ?
C00P C00J C00I 119.3(3) . . ?
H00J C00J C00I 120.34(17) . . ?
H00J C00J C00P 120.34(17) . . ?
C00T C00K C009 121.7(3) . . ?
H00K C00K C009 119.15(15) . . ?
H00K C00K C00T 119.15(17) . . ?
C00P C00L C00C 120.1(3) . . ?
H00L C00L C00C 119.96(17) . . ?
H00L C00L C00P 119.96(17) . . ?
C00S C00M C00B 121.4(3) . . ?
H00M C00M C00B 119.29(16) . . ?
H00M C00M C00S 119.29(17) . . ?
C00S C00N C00H 121.0(2) . . ?
H00N C00N C00H 119.48(16) . . ?
H00N C00N C00S 119.48(16) . . ?
C00Q C00O Cl03 120.2(2) . . ?
C00V C00O Cl03 119.1(2) . . ?
C00V C00O C00Q 120.7(3) . . ?
C00L C00P C00J 120.3(3) . . ?
H00P C00P C00J 119.86(17) . . ?
H00P C00P C00L 119.86(17) . . ?
C00O C00Q N008 121.7(3) . . ?
C00W C00Q N008 118.0(3) . . ?
C00W C00Q C00O 120.2(3) . . ?
C00U C00R C00G 121.5(3) . . ?
H00R C00R C00G 119.27(16) . . ?
H00R C00R C00U 119.27(17) . . ?
C00N C00S C00M 119.0(3) . . ?
H00S C00S C00M 120.52(17) . . ?
H00S C00S C00N 120.52(16) . . ?
C00U C00T C00K 118.8(3) . . ?
H00T C00T C00K 120.60(17) . . ?
H00T C00T C00U 120.60(17) . . ?
C00T C00U C00R 121.1(3) . . ?
H00U C00U C00R 119.45(17) . . ?
H00U C00U C00T 119.45(17) . . ?
C00X C00V C00O 118.6(3) . . ?
H00V C00V C00O 120.68(19) . . ?
H00V C00V C00X 120.68(19) . . ?
C00Y C00W C00Q 118.0(3) . . ?
H00W C00W C00Q 121.01(17) . . ?
H00W C00W C00Y 121.0(2) . . ?
C00Y C00X C00V 121.0(3) . . ?
H00X C00X C00V 119.51(19) . . ?
H00X C00X C00Y 119.51(19) . . ?
C00X C00Y C00W 121.5(3) . . ?
H00Y C00Y C00W 119.3(2) . . ?
H00Y C00Y C00X 119.26(19) . . ?

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
Cu01 O005 C00G C009 -19.1(2) 2_576 . . . ?
Cu01 O005 C00G C009 -19.1(2) . . . . ?
Cu01 O005 C00G C00R 163.3(2) 2_576 . . . ?
Cu01 O005 C00G C00R 163.3(2) . . . . ?
Cu01 N007 C00A C00C 116.92(19) 2_576 . . . ?
Cu01 N007 C00A C00C 116.92(19) . . . . ?
Cu01 N007 C00A C00I -63.2(2) . . . . ?
Cu01 N007 C00A C00I -63.2(2) 2_576 . . . ?
Cu01 N007 C00E C009 8.9(2) 2_576 . . . ?
Cu01 N007 C00E C009 8.9(2) . . . . ?
Cu02 O006 C00D C00B 16.2(2) . . . . ?
Cu02 O006 C00D C00B 16.2(2) 2_667 . . . ?
Cu02 O006 C00D C00H -163.7(2) . . . . ?
Cu02 O006 C00D C00H -163.7(2) 2_667 . . . ?
Cu02 N008 C00F C00B -6.9(3) 2_667 . . . ?
Cu02 N008 C00F C00B -6.9(3) . . . . ?
Cu02 N008 C00Q C00O -99.4(2) 2_667 . . . ?
Cu02 N008 C00Q C00O -99.4(2) . . . . ?
Cu02 N008 C00Q C00W 76.6(2) . . . . ?
Cu02 N008 C00Q C00W 76.6(2) 2_667 . . . ?
Cl03 C00O C00Q N008 -4.4(3) . . . . ?
Cl03 C00O C00Q C00W 179.6(2) . . . . ?
Cl03 C00O C00V C00X 178.9(3) . . . . ?
Cl04 C00I C00A N007 0.4(2) . . . . ?
Cl04 C00I C00A C00C -179.7(2) . . . . ?
Cl04 C00I C00J C00P -179.2(2) . . . . ?
O005 C00G C009 C00E -4.1(3) . . . . ?
O005 C00G C009 C00K -176.8(3) . . . . ?
O005 C00G C00R C00U 177.7(3) . . . . ?
O006 C00D C00B C00F 2.0(3) . . . . ?
O006 C00D C00B C00M 179.1(3) . . . . ?
O006 C00D C00H C00N -178.8(2) . . . . ?
N007 C00A C00C C00L 178.5(2) . . . . ?
N007 C00A C00I C00J -178.9(2) . . . . ?
N007 C00E C009 C00G 8.8(3) . . . . ?
N007 C00E C009 C00K -178.4(3) . . . . ?
N008 C00F C00B C00D -6.1(3) . . . . ?
N008 C00F C00B C00M 176.7(3) . . . . ?
N008 C00Q C00O C00V 175.5(3) . . . . ?
N008 C00Q C00W C00Y -174.3(3) . . . . ?
C009 C00G C00R C00U -0.0(3) . . . . ?
C009 C00K C00T C00U 0.6(3) . . . . ?
C00A C00C C00L C00P 0.6(3) . . . . ?
C00A C00I C00J C00P 0.0(3) . . . . ?
C00B C00D C00H C00N 1.2(3) . . . . ?
C00B C00M C00S C00N -0.2(3) . . . . ?
C00C C00L C00P C00J 0.4(3) . . . . ?
C00D C00H C00N C00S -1.0(3) . . . . ?
C00G C00R C00U C00T -0.5(4) . . . . ?
C00H C00N C00S C00M 0.5(3) . . . . ?
C00I C00J C00P C00L -0.8(3) . . . . ?
C00K C00T C00U C00R 0.2(4) . . . . ?
C00O C00Q C00W C00Y 1.8(3) . . . . ?
C00O C00V C00X C00Y 1.2(4) . . . . ?
C00Q C00W C00Y C00X -1.7(3) . . . . ?
C00V C00X C00Y C00W 0.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Final_3_solve
_database_code_depnum_ccdc_archive 'CCDC 2161692'
loop_
_audit_author_name
_audit_author_address
'Tunde Yusuf'
;University ofJohannesburg
South Africa
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_chemical_formula_moiety         'C28 H24 Cu N2 O4 [ + solvent]'
_chemical_formula_sum            'C28 H24 Cu N2 O4 [ + solvent]'
_chemical_formula_weight         516.059
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/4,-z+1/4,y+3/4
3 x+1/4,z+3/4,-y+3/4
4 z+1/4,y+3/4,-x+3/4
5 -z+1/4,y+3/4,x+1/4
6 -y+1/4,x+3/4,z+1/4
7 y+1/4,-x+1/4,z+3/4
8 z,x,y
9 y,z,x
10 -y,-z+1/2,x
11 z,-x,-y+1/2
12 -y+1/2,z,-x
13 -z,-x+1/2,y
14 -z+1/2,x,-y
15 y,-z,-x+1/2
16 x,-y,-z+1/2
17 -x+1/2,y,-z
18 -x,-y+1/2,z
19 y+1/4,x+3/4,-z+3/4
20 -y+1/4,-x+1/4,-z+1/4
21 z+1/4,-y+1/4,x+3/4
22 -z+1/4,-y+1/4,-x+1/4
23 -x+1/4,z+3/4,y+1/4
24 -x+1/4,-z+1/4,-y+1/4
25 -x,-y,-z
26 -x-1/4,z-1/4,-y-3/4
27 -x-1/4,-z-3/4,y-3/4
28 -z-1/4,-y-3/4,x-3/4
29 z-1/4,-y-3/4,-x-1/4
30 y-1/4,-x-3/4,-z-1/4
31 -y-1/4,x-1/4,-z-3/4
32 -z,-x,-y
33 -y,-z,-x
34 y,z-1/2,-x
35 -z,x,y-1/2
36 y-1/2,-z,x
37 z,x-1/2,-y
38 z-1/2,-x,y
39 -y,z,x-1/2
40 -x,y,z-1/2
41 x-1/2,-y,z
42 x,y-1/2,-z
43 -y-1/4,-x-3/4,z-3/4
44 y-1/4,x-1/4,z-1/4
45 -z-1/4,y-1/4,-x-3/4
46 z-1/4,y-1/4,x-1/4
47 x-1/4,-z-3/4,-y-1/4
48 x-1/4,z-1/4,y-1/4
49 x+1/2,y+1/2,z+1/2
50 x+3/4,-z+3/4,y+5/4
51 x+3/4,z+5/4,-y+5/4
52 z+3/4,y+5/4,-x+5/4
53 -z+3/4,y+5/4,x+3/4
54 -y+3/4,x+5/4,z+3/4
55 y+3/4,-x+3/4,z+5/4
56 z+1/2,x+1/2,y+1/2
57 y+1/2,z+1/2,x+1/2
58 -y+1/2,-z+1,x+1/2
59 z+1/2,-x+1/2,-y+1
60 -y+1,z+1/2,-x+1/2
61 -z+1/2,-x+1,y+1/2
62 -z+1,x+1/2,-y+1/2
63 y+1/2,-z+1/2,-x+1
64 x+1/2,-y+1/2,-z+1
65 -x+1,y+1/2,-z+1/2
66 -x+1/2,-y+1,z+1/2
67 y+3/4,x+5/4,-z+5/4
68 -y+3/4,-x+3/4,-z+3/4
69 z+3/4,-y+3/4,x+5/4
70 -z+3/4,-y+3/4,-x+3/4
71 -x+3/4,z+5/4,y+3/4
72 -x+3/4,-z+3/4,-y+3/4
73 -x+1/2,-y+1/2,-z+1/2
74 -x+1/4,z+1/4,-y-1/4
75 -x+1/4,-z-1/4,y-1/4
76 -z+1/4,-y-1/4,x-1/4
77 z+1/4,-y-1/4,-x+1/4
78 y+1/4,-x-1/4,-z+1/4
79 -y+1/4,x+1/4,-z-1/4
80 -z+1/2,-x+1/2,-y+1/2
81 -y+1/2,-z+1/2,-x+1/2
82 y+1/2,z,-x+1/2
83 -z+1/2,x+1/2,y
84 y,-z+1/2,x+1/2
85 z+1/2,x,-y+1/2
86 z,-x+1/2,y+1/2
87 -y+1/2,z+1/2,x
88 -x+1/2,y+1/2,z
89 x,-y+1/2,z+1/2
90 x+1/2,y,-z+1/2
91 -y+1/4,-x-1/4,z-1/4
92 y+1/4,x+1/4,z+1/4
93 -z+1/4,y+1/4,-x-1/4
94 z+1/4,y+1/4,x+1/4
95 x+1/4,-z-1/4,-y+1/4
96 x+1/4,z+1/4,y+1/4

_symmetry_Int_Tables_number      230
_cell_length_a                   31.0995(7)
_cell_length_b                   31.0995(7)
_cell_length_c                   31.0995(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30078.8(12)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0594 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8843. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             12838.781
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            190647
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              43
_reflns_limit_k_min              4
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                2842
_reflns_number_total             3520
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.0765
_refine_diff_density_min         -0.5922
_refine_diff_density_rms         0.0931
_refine_ls_d_res_high            0.7203
_refine_ls_d_res_low             6.9541
_refine_ls_goodness_of_fit_ref   1.0668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.0668
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+34.3445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1295
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C9(H9), C6(H6), C5(H5), C3(H3), C11(H11), C4(H4), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.415037(7) 0.875 0.334963(7) 0.02877(13) Uani 1.000000 2 S T P
O2 O 0.35469(5) 0.93730(4) 0.32655(5) 0.0315(3) Uani 1.000000 1 . . .
O1 O 0.43502(5) 0.83499(6) 0.29279(5) 0.0397(4) Uani 1.000000 1 . . .
N1 N 0.35554(5) 0.85278(5) 0.33369(5) 0.0273(3) Uani 1.000000 1 . . .
C2 C 0.37138(8) 0.79171(6) 0.28717(7) 0.0362(5) Uani 1.000000 1 . . .
C13 C 0.32319(6) 0.92098(7) 0.35206(7) 0.0305(4) Uani 1.000000 1 . . .
C7 C 0.41523(8) 0.80100(7) 0.27916(7) 0.0382(5) Uani 1.000000 1 . . .
C8 C 0.32293(6) 0.87603(6) 0.35607(6) 0.0287(4) Uani 1.000000 1 . . .
C1 C 0.34397(7) 0.81848(6) 0.31311(7) 0.0317(4) Uani 1.000000 1 . . .
H1 H 0.31464(7) 0.81022(6) 0.31535(7) 0.0381(5) Uiso 1.000000 1 R . .
C14 C 0.36128(8) 0.98295(7) 0.32706(8) 0.0414(5) Uani 1.000000 1 . . .
H14a H 0.3867(4) 0.99009(9) 0.3098(5) 0.0621(8) Uiso 1.000000 1 GR . .
H14b H 0.3360(3) 0.99735(7) 0.3150(6) 0.0621(8) Uiso 1.000000 1 GR . .
H14c H 0.3657(6) 0.99260(11) 0.35673(10) 0.0621(8) Uiso 1.000000 1 GR . .
C12 C 0.29201(7) 0.94543(8) 0.37289(8) 0.0422(5) Uani 1.000000 1 . . .
H12 H 0.29176(7) 0.97585(8) 0.37013(8) 0.0507(6) Uiso 1.000000 1 R . .
C9 C 0.29225(7) 0.85609(8) 0.38153(8) 0.0388(5) Uani 1.000000 1 . . .
H9 H 0.29235(7) 0.82570(8) 0.38470(8) 0.0466(6) Uiso 1.000000 1 R . .
C6 C 0.43864(11) 0.77045(9) 0.25379(8) 0.0575(8) Uani 1.000000 1 . . .
H6 H 0.46821(11) 0.77529(9) 0.24784(8) 0.0689(10) Uiso 1.000000 1 R . .
C5 C 0.41886(13) 0.73425(9) 0.23799(9) 0.0687(10) Uani 1.000000 1 . . .
H5 H 0.43543(13) 0.71416(9) 0.22203(9) 0.0825(12) Uiso 1.000000 1 R . .
C3 C 0.35203(11) 0.75452(8) 0.26867(8) 0.0511(7) Uani 1.000000 1 . . .
H3 H 0.32226(11) 0.74930(8) 0.27312(8) 0.0613(8) Uiso 1.000000 1 R . .
C11 C 0.26140(9) 0.92476(9) 0.39765(10) 0.0541(7) Uani 1.000000 1 . . .
H11 H 0.23991(9) 0.94131(9) 0.41171(10) 0.0649(8) Uiso 1.000000 1 R . .
C4 C 0.37568(14) 0.72609(8) 0.24452(9) 0.0659(10) Uani 1.000000 1 . . .
H4 H 0.36257(14) 0.70124(8) 0.23251(9) 0.0791(11) Uiso 1.000000 1 R . .
C10 C 0.26137(8) 0.88070(9) 0.40238(9) 0.0523(7) Uani 1.000000 1 . . .
H10 H 0.24027(8) 0.86719(9) 0.41986(9) 0.0628(8) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9116(16) . ?
Cu1 O1 1.9116(16) 70_565 ?
Cu1 N1 1.9757(17) . ?
Cu1 N1 1.9757(17) 70_565 ?
O2 C13 1.359(2) . ?
O2 C14 1.435(2) . ?
O1 C7 1.294(3) . ?
N1 C8 1.427(2) . ?
N1 C1 1.295(3) . ?
C2 C7 1.416(3) . ?
C2 C1 1.439(3) . ?
C2 C3 1.425(3) . ?
C13 C8 1.404(3) . ?
C13 C12 1.392(3) . ?
C7 C6 1.434(3) . ?
C8 C9 1.386(3) . ?
C1 H1 0.9500 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?

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 O1 88.72(10) 70_565 . ?
N1 Cu1 O1 149.73(7) 70_565 . ?
N1 Cu1 O1 93.62(7) 70_565 70_565 ?
N1 Cu1 O1 93.62(7) . . ?
N1 Cu1 O1 149.73(7) . 70_565 ?
N1 Cu1 N1 99.20(9) 70_565 . ?
C14 O2 C13 117.79(16) . . ?
C7 O1 Cu1 126.99(14) . . ?
C8 N1 Cu1 118.61(13) . . ?
C1 N1 Cu1 123.93(14) . . ?
C1 N1 C8 117.46(17) . . ?
C1 C2 C7 123.4(2) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 116.5(2) . . ?
C8 C13 O2 115.35(17) . . ?
C12 C13 O2 124.74(19) . . ?
C12 C13 C8 119.9(2) . . ?
C2 C7 O1 124.52(19) . . ?
C6 C7 O1 118.7(2) . . ?
C6 C7 C2 116.8(2) . . ?
C13 C8 N1 117.20(18) . . ?
C9 C8 N1 122.76(19) . . ?
C9 C8 C13 120.03(19) . . ?
C2 C1 N1 126.1(2) . . ?
H1 C1 N1 116.95(12) . . ?
H1 C1 C2 116.95(13) . . ?
H14a C14 O2 109.5 . . ?
H14b C14 O2 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 O2 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H12 C12 C13 120.50(14) . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.50(14) . . ?
H9 C9 C8 120.13(13) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.13(15) . . ?
H6 C6 C7 119.58(18) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.58(18) . . ?
H5 C5 C6 118.89(18) . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.89(16) . . ?
H3 C3 C2 119.43(15) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4(2) . . ?
H11 C11 C12 119.27(14) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.27(14) . . ?
C3 C4 C5 118.8(3) . . ?
H4 C4 C5 120.58(16) . . ?
H4 C4 C3 120.6(2) . . ?
C11 C10 C9 119.8(2) . . ?
H10 C10 C9 120.08(15) . . ?
H10 C10 C11 120.08(14) . . ?

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 C2 12.71(19) . . . . ?
Cu1 O1 C7 C2 12.71(19) 70_565 . . . ?
Cu1 O1 C7 C6 -167.92(18) . . . . ?
Cu1 O1 C7 C6 -167.92(18) 70_565 . . . ?
Cu1 N1 C8 C13 43.03(15) 70_565 . . . ?
Cu1 N1 C8 C13 43.03(15) . . . . ?
Cu1 N1 C8 C9 -135.94(16) . . . . ?
Cu1 N1 C8 C9 -135.94(16) 70_565 . . . ?
Cu1 N1 C1 C2 -1.79(18) 70_565 . . . ?
Cu1 N1 C1 C2 -1.79(18) . . . . ?
O2 C13 C8 N1 0.7(2) . . . . ?
O2 C13 C8 C9 179.68(18) . . . . ?
O2 C13 C12 C11 179.4(2) . . . . ?
O1 C7 C2 C1 -2.6(3) . . . . ?
O1 C7 C2 C3 176.5(2) . . . . ?
O1 C7 C6 C5 -178.9(2) . . . . ?
N1 C8 C13 C12 179.54(19) . . . . ?
N1 C8 C9 C10 -179.9(2) . . . . ?
N1 C1 C2 C7 -3.1(3) . . . . ?
N1 C1 C2 C3 177.8(2) . . . . ?
C2 C7 C6 C5 0.5(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
C13 C12 C11 C10 0.5(3) . . . . ?
C7 C6 C5 C4 1.9(3) . . . . ?
C8 C9 C10 C11 -0.0(3) . . . . ?
C12 C11 C10 C9 -0.9(3) . . . . ?
C6 C5 C4 C3 -1.9(3) . . . . ?

_olex2_submission_special_instructions 
"Alert level B: Unit cell contains Solvent Accessible VOIDs of. 123 Ang**3, Response_  Weak electron density peak was taken into account using the SQUEEZE_PLATON The unit cell was found to contain two voids_ 26 Ang**3 and 10 Ang**3'"



