# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Cu-CP-1
_database_code_depnum_ccdc_archive 'CCDC 2220339'
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Cu N4 O6'
_chemical_formula_weight         421.85

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5038(3)
_cell_length_b                   15.3084(9)
_cell_length_c                   9.9468(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.580(2)
_cell_angle_gamma                90.00
_cell_volume                     837.21(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8027
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.06

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3668
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.06
_reflns_number_total             1474
_reflns_number_gt                1135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+1.0201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1474
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.01738(18) Uani 1 2 d S . .
C1 C 0.6448(6) 0.1880(2) 0.5389(3) 0.0237(8) Uani 1 1 d . . .
H1A H 0.7461 0.1731 0.4701 0.028 Uiso 1 1 calc R . .
N1 N 0.5010(5) 0.12611(17) 0.5866(3) 0.0230(7) Uani 1 1 d . . .
O1 O 0.7848(4) -0.03352(14) 0.6149(2) 0.0218(5) Uani 1 1 d . . .
C2 C 0.6519(6) 0.2730(2) 0.5859(3) 0.0216(8) Uani 1 1 d . . .
O2 O 1.1879(4) -0.03881(14) 0.6327(2) 0.0194(5) Uani 1 1 d . . .
N2 N 0.8991(6) 0.40304(17) 0.5954(3) 0.0307(8) Uani 1 1 d . . .
H2A H 0.8455 0.4099 0.6746 0.037 Uiso 1 1 calc R . .
O3 O 0.8980(5) 0.31923(17) 0.4097(3) 0.0471(8) Uani 1 1 d . . .
C3 C 0.4946(6) 0.2961(2) 0.6835(4) 0.0288(9) Uani 1 1 d . . .
H3A H 0.4912 0.3530 0.7160 0.035 Uiso 1 1 calc R . .
C4 C 0.3427(7) 0.2336(2) 0.7319(4) 0.0346(10) Uani 1 1 d . . .
H4A H 0.2336 0.2478 0.7972 0.042 Uiso 1 1 calc R . .
C5 C 0.3533(6) 0.1499(2) 0.6832(4) 0.0293(9) Uani 1 1 d . . .
H5A H 0.2531 0.1078 0.7191 0.035 Uiso 1 1 calc R . .
C6 C 0.8271(7) 0.3340(2) 0.5218(4) 0.0271(9) Uani 1 1 d . . .
C7 C 1.0670(7) 0.4667(2) 0.5433(4) 0.0315(9) Uani 1 1 d . . .
H7A H 1.1861 0.4371 0.4908 0.038 Uiso 1 1 calc R . .
H7B H 1.1528 0.4960 0.6178 0.038 Uiso 1 1 calc R . .
C8 C 0.9924(6) -0.02091(18) 0.5713(3) 0.0159(7) Uani 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 1.966(2) 3_656 ?
Cu1 O1 1.966(2) . ?
Cu1 N1 2.114(3) 3_656 ?
Cu1 N1 2.114(3) . ?
Cu1 O2 2.291(2) 1_455 ?
Cu1 O2 2.291(2) 3_756 ?
C1 N1 1.336(4) . ?
C1 C2 1.382(4) . ?
N1 C5 1.337(4) . ?
O1 C8 1.255(4) . ?
C2 C3 1.375(5) . ?
C2 C6 1.505(5) . ?
O2 C8 1.244(4) . ?
O2 Cu1 2.291(2) 1_655 ?
N2 C6 1.335(4) . ?
N2 C7 1.455(4) . ?
O3 C6 1.220(4) . ?
C3 C4 1.373(5) . ?
C4 C5 1.371(5) . ?
C7 C7 1.505(7) 3_766 ?
C8 C8 1.562(6) 3_756 ?

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_656 . ?
O1 Cu1 N1 90.82(10) 3_656 3_656 ?
O1 Cu1 N1 89.18(10) . 3_656 ?
O1 Cu1 N1 89.18(10) 3_656 . ?
O1 Cu1 N1 90.82(10) . . ?
N1 Cu1 N1 180.0 3_656 . ?
O1 Cu1 O2 78.69(8) 3_656 1_455 ?
O1 Cu1 O2 101.31(8) . 1_455 ?
N1 Cu1 O2 90.56(9) 3_656 1_455 ?
N1 Cu1 O2 89.44(9) . 1_455 ?
O1 Cu1 O2 101.31(8) 3_656 3_756 ?
O1 Cu1 O2 78.69(8) . 3_756 ?
N1 Cu1 O2 89.44(9) 3_656 3_756 ?
N1 Cu1 O2 90.55(9) . 3_756 ?
O2 Cu1 O2 179.998(1) 1_455 3_756 ?
N1 C1 C2 123.8(3) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Cu1 119.6(2) . . ?
C5 N1 Cu1 123.5(2) . . ?
C8 O1 Cu1 118.3(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C6 125.1(3) . . ?
C1 C2 C6 116.7(3) . . ?
C8 O2 Cu1 108.3(2) . 1_655 ?
C6 N2 C7 120.9(3) . . ?
C4 C3 C2 118.7(3) . . ?
C5 C4 C3 119.4(3) . . ?
N1 C5 C4 123.1(3) . . ?
O3 C6 N2 123.3(3) . . ?
O3 C6 C2 120.7(3) . . ?
N2 C6 C2 116.0(3) . . ?
N2 C7 C7 110.8(4) . 3_766 ?
O2 C8 O1 125.3(3) . . ?
O2 C8 C8 117.1(4) . 3_756 ?
O1 C8 C8 117.6(3) . 3_756 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_Cu-CP-2
_database_code_depnum_ccdc_archive 'CCDC 2220340'
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Cu N4 O6'
_chemical_formula_weight         469.89

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7910(15)
_cell_length_b                   6.3116(10)
_cell_length_c                   28.379(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.082(4)
_cell_angle_gamma                90.00
_cell_volume                     1751.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18462
_cell_measurement_theta_min      1.44
_cell_measurement_theta_max      28.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12482
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         28.35
_reflns_number_total             4388
_reflns_number_gt                2369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4388
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17885(5) 0.27007(9) 0.29382(2) 0.02206(17) Uani 1 1 d . . .
O1 O -0.0124(3) 0.3389(5) 0.27641(11) 0.0266(8) Uani 1 1 d . . .
C1 C 0.4675(5) 0.3855(8) 0.29012(16) 0.0289(12) Uani 1 1 d . . .
H1A H 0.4315 0.5055 0.2750 0.035 Uiso 1 1 calc R . .
N1 N 0.3812(3) 0.2350(6) 0.30443(12) 0.0216(8) Uani 1 1 d . . .
O2 O -0.1460(3) 0.4013(5) 0.21131(11) 0.0272(8) Uani 1 1 d . . .
C2 C 0.6065(4) 0.3673(7) 0.29712(16) 0.0247(11) Uani 1 1 d . . .
H2A H 0.6640 0.4704 0.2857 0.030 Uiso 1 1 calc R . .
N2 N 0.8452(4) -1.3084(6) 0.63699(13) 0.0239(9) Uani 1 1 d . . .
N3 N 0.6240(3) -0.1351(5) 0.36311(13) 0.0214(9) Uani 1 1 d . . .
H3B H 0.7042 -0.1793 0.3571 0.026 Uiso 1 1 calc R . .
O3 O 0.2053(3) 0.3047(5) 0.22740(11) 0.0270(8) Uani 1 1 d . . .
C3 C 0.6599(4) 0.1952(6) 0.32122(15) 0.0191(10) Uani 1 1 d . . .
H3A H 0.7541 0.1806 0.3263 0.023 Uiso 1 1 calc R . .
O4 O 0.0866(3) 0.3553(5) 0.15960(11) 0.0289(8) Uani 1 1 d . . .
C4 C 0.5727(4) 0.0429(7) 0.33804(15) 0.0180(10) Uani 1 1 d . . .
N4 N 0.7542(4) -1.0332(6) 0.52737(13) 0.0243(9) Uani 1 1 d . . .
H4A H 0.6933 -0.9503 0.5380 0.029 Uiso 1 1 calc R . .
O5 O 0.4441(3) -0.1861(5) 0.40836(12) 0.0341(9) Uani 1 1 d . . .
C5 C 0.4337(4) 0.0651(7) 0.32719(16) 0.0229(11) Uani 1 1 d . . .
H5A H 0.3748 -0.0417 0.3360 0.027 Uiso 1 1 calc R . .
C6 C 0.5562(4) -0.2416(7) 0.39603(15) 0.0224(10) Uani 1 1 d . . .
O6 O 0.8811(3) -1.0999(5) 0.46435(12) 0.0350(9) Uani 1 1 d . . .
C7 C 0.6224(4) -0.4390(7) 0.41651(15) 0.0197(10) Uani 1 1 d . . .
C8 C 0.7539(4) -0.5038(7) 0.40783(16) 0.0229(11) Uani 1 1 d . . .
H8A H 0.8075 -0.4233 0.3885 0.027 Uiso 1 1 calc R . .
C9 C 0.8050(4) -0.6887(7) 0.42808(16) 0.0232(11) Uani 1 1 d . . .
H9A H 0.8914 -0.7357 0.4208 0.028 Uiso 1 1 calc R . .
C10 C 0.7300(4) -0.8051(7) 0.45896(15) 0.0199(10) Uani 1 1 d . . .
C11 C 0.5975(4) -0.7421(7) 0.46701(16) 0.0278(11) Uani 1 1 d . . .
H11A H 0.5446 -0.8202 0.4870 0.033 Uiso 1 1 calc R . .
C12 C 0.5447(4) -0.5616(7) 0.44491(17) 0.0273(12) Uani 1 1 d . . .
H12A H 0.4548 -0.5226 0.4494 0.033 Uiso 1 1 calc R . .
C13 C 0.7962(5) -0.9947(7) 0.48243(17) 0.0227(11) Uani 1 1 d . . .
C14 C 0.8036(4) -1.1979(7) 0.55702(15) 0.0192(10) Uani 1 1 d . . .
C15 C 0.8126(4) -1.1588(7) 0.60496(16) 0.0242(11) Uani 1 1 d . . .
H15A H 0.7952 -1.0223 0.6154 0.029 Uiso 1 1 calc R . .
C16 C 0.8819(4) -1.5477(7) 0.57392(16) 0.0250(11) Uani 1 1 d . . .
H16A H 0.9109 -1.6802 0.5641 0.030 Uiso 1 1 calc R . .
C17 C 0.8794(4) -1.4994(8) 0.62137(17) 0.0251(11) Uani 1 1 d . . .
H17A H 0.9025 -1.6045 0.6433 0.030 Uiso 1 1 calc R . .
C18 C 0.8405(4) -1.3953(7) 0.54135(17) 0.0247(11) Uani 1 1 d . . .
H18A H 0.8375 -1.4254 0.5092 0.030 Uiso 1 1 calc R . .
C19 C -0.0342(4) 0.3609(7) 0.23185(17) 0.0212(10) Uani 1 1 d . . .
C20 C 0.0942(5) 0.3381(7) 0.20245(16) 0.0194(10) Uani 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 O3 1.929(3) . ?
Cu1 O1 1.959(3) . ?
Cu1 N1 2.000(3) . ?
Cu1 N2 2.005(4) 3_646 ?
Cu1 O2 2.353(3) 2_545 ?
O1 C19 1.279(5) . ?
C1 N1 1.348(6) . ?
C1 C2 1.370(6) . ?
N1 C5 1.340(5) . ?
O2 C19 1.238(5) . ?
O2 Cu1 2.353(3) 2 ?
C2 C3 1.373(6) . ?
N2 C17 1.333(6) . ?
N2 C15 1.338(5) . ?
N2 Cu1 2.005(4) 3_646 ?
N3 C6 1.353(5) . ?
N3 C4 1.408(5) . ?
O3 C20 1.282(5) . ?
C3 C4 1.387(6) . ?
O4 C20 1.219(5) . ?
C4 C5 1.386(5) . ?
N4 C13 1.382(6) . ?
N4 C14 1.407(5) . ?
O5 C6 1.221(5) . ?
C6 C7 1.506(6) . ?
O6 C13 1.201(5) . ?
C7 C12 1.376(6) . ?
C7 C8 1.386(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.388(6) . ?
C10 C13 1.500(6) . ?
C11 C12 1.387(6) . ?
C14 C18 1.378(6) . ?
C14 C15 1.381(6) . ?
C16 C18 1.380(6) . ?
C16 C17 1.382(6) . ?
C19 C20 1.553(6) . ?

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 Cu1 O1 84.54(13) . . ?
O3 Cu1 N1 88.61(13) . . ?
O1 Cu1 N1 171.05(14) . . ?
O3 Cu1 N2 166.52(14) . 3_646 ?
O1 Cu1 N2 93.40(14) . 3_646 ?
N1 Cu1 N2 91.92(14) . 3_646 ?
O3 Cu1 O2 94.41(12) . 2_545 ?
O1 Cu1 O2 94.47(12) . 2_545 ?
N1 Cu1 O2 91.78(13) . 2_545 ?
N2 Cu1 O2 99.04(13) 3_646 2_545 ?
C19 O1 Cu1 112.3(3) . . ?
N1 C1 C2 122.1(4) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Cu1 120.8(3) . . ?
C1 N1 Cu1 120.6(3) . . ?
C19 O2 Cu1 110.3(3) . 2 ?
C1 C2 C3 119.2(4) . . ?
C17 N2 C15 117.9(4) . . ?
C17 N2 Cu1 118.7(3) . 3_646 ?
C15 N2 Cu1 122.9(3) . 3_646 ?
C6 N3 C4 124.8(4) . . ?
C20 O3 Cu1 113.8(3) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 N3 120.8(4) . . ?
C3 C4 N3 121.1(4) . . ?
C13 N4 C14 124.9(4) . . ?
N1 C5 C4 122.3(4) . . ?
O5 C6 N3 122.5(4) . . ?
O5 C6 C7 120.1(4) . . ?
N3 C6 C7 117.4(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 C6 116.8(4) . . ?
C8 C7 C6 124.0(4) . . ?
C9 C8 C7 119.6(4) . . ?
C8 C9 C10 121.3(4) . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 C13 118.3(4) . . ?
C11 C10 C13 122.7(4) . . ?
C12 C11 C10 119.3(4) . . ?
C7 C12 C11 121.5(4) . . ?
O6 C13 N4 123.0(4) . . ?
O6 C13 C10 123.0(4) . . ?
N4 C13 C10 114.0(4) . . ?
C18 C14 C15 118.4(4) . . ?
C18 C14 N4 124.2(4) . . ?
C15 C14 N4 117.3(4) . . ?
N2 C15 C14 122.9(4) . . ?
C18 C16 C17 118.6(4) . . ?
N2 C17 C16 122.8(4) . . ?
C14 C18 C16 119.1(4) . . ?
O2 C19 O1 125.7(4) . . ?
O2 C19 C20 119.1(4) . . ?
O1 C19 C20 115.1(4) . . ?
O4 C20 O3 124.8(4) . . ?
O4 C20 C19 121.3(4) . . ?
O3 C20 C19 113.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.115



