# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ZJNU-87
_database_code_depnum_ccdc_archive 'CCDC 1851966'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Cu2 N3 O10'
_chemical_formula_weight         596.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.4908(5)
_cell_length_b                   18.4908(5)
_cell_length_c                   23.7857(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7043.0(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25730
_cell_measurement_theta_min      0.986
_cell_measurement_theta_max      28.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25730
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         28.50
_reflns_number_total             3277
_reflns_number_gt                1852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1904P)²+0.3764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3277
_refine_ls_number_parameters     96
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.3170
_refine_ls_wR_factor_gt          0.2936
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.52397(2) 0.47603(2) -0.04549(3) 0.0623(4) Uani 1 2 d S . .
O1 O 0.4806(2) 0.3711(2) -0.00485(14) 0.0830(11) Uani 1 1 d . . .
O1W O 0.5653(2) 0.4347(2) -0.1196(3) 0.134(2) Uani 1 2 d S . .
H1WA H 0.5248 0.4023 -0.1389 0.161 Uiso 1 1 d R . .
O2 O 0.4395(3) 0.4099(2) 0.07284(15) 0.0861(11) Uani 1 1 d . . .
N1 N 0.1802(6) 0.0901(3) 0.2500 0.124(4) Uani 1 4 d S . .
N2 N 0.1736(6) 0.0868(3) 0.1509(4) 0.170(5) Uani 1 2 d S . .
H2A H 0.1199 0.0599 0.1515 0.204 Uiso 1 2 calc SR . .
H2B H 0.1997 0.0999 0.1194 0.204 Uiso 1 2 calc SR . .
C2 C 0.4213(3) 0.2748(3) 0.0699(2) 0.0691(12) Uani 1 1 d . . .
C3 C 0.4439(5) 0.2220(2) 0.0456(3) 0.0738(18) Uani 1 2 d S . .
H3A H 0.4747 0.2374 0.0124 0.089 Uiso 1 2 calc SR . .
C4 C 0.3779(3) 0.2539(3) 0.1188(2) 0.0783(13) Uani 1 1 d . . .
H4A H 0.3636 0.2907 0.1352 0.094 Uiso 1 1 calc R . .
C5 C 0.3544(5) 0.1772(2) 0.1450(3) 0.0791(18) Uani 1 2 d SD . .
C1 C 0.4503(4) 0.3601(4) 0.0438(2) 0.0757(14) Uani 1 1 d . . .
C6 C 0.3044(5) 0.1522(3) 0.2003(3) 0.079(2) Uani 1 2 d SD . .
C8 C 0.2185(6) 0.1093(3) 0.2015(4) 0.109(3) Uani 1 2 d S . .
C7 C 0.3471(8) 0.1735(4) 0.2500 0.080(3) Uani 1 4 d S . .
H7A H 0.4052 0.2026 0.2500 0.096 Uiso 1 4 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0758(6) 0.0758(6) 0.0585(6) -0.00160(14) 0.00160(14) 0.0553(5)
O1 0.118(3) 0.082(2) 0.073(2) 0.0036(17) 0.0102(18) 0.068(2)
O1W 0.147(4) 0.147(4) 0.119(5) -0.025(2) 0.025(2) 0.081(5)
O2 0.119(3) 0.082(2) 0.081(2) -0.0012(19) 0.006(2) 0.068(2)
N1 0.084(7) 0.180(10) 0.076(6) 0.000 0.000 0.042(3)
N2 0.128(7) 0.240(10) 0.107(6) -0.009(3) -0.017(6) 0.064(4)
C2 0.083(3) 0.070(3) 0.067(3) -0.003(2) -0.005(2) 0.048(3)
C3 0.096(5) 0.068(3) 0.066(4) -0.0055(16) -0.011(3) 0.048(3)
C4 0.104(4) 0.077(3) 0.072(3) -0.005(2) -0.007(3) 0.059(3)
C5 0.093(5) 0.079(3) 0.070(4) -0.0027(18) -0.005(4) 0.047(2)
C1 0.104(4) 0.081(3) 0.072(3) -0.002(2) -0.015(3) 0.068(3)
C6 0.095(5) 0.076(3) 0.072(4) -0.0007(18) -0.001(4) 0.048(3)
C8 0.093(6) 0.130(6) 0.093(6) -0.010(2) -0.020(5) 0.046(3)
C7 0.090(7) 0.084(5) 0.069(6) 0.000 0.000 0.045(3)

_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 1.946(3) 22_665 ?
Cu1 O1 1.946(3) . ?
Cu1 O2 1.976(4) 10 ?
Cu1 O2 1.976(4) 13_665 ?
Cu1 O1W 2.206(6) . ?
Cu1 Cu1 2.6532(14) 13_665 ?
O1 C1 1.258(6) . ?
O1W H1WA 0.8260 . ?
O2 C1 1.244(6) . ?
O2 Cu1 1.976(4) 13_665 ?
N1 C8 1.306(10) . ?
N1 C8 1.306(10) 16_556 ?
N2 C8 1.402(11) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C2 C4 1.355(7) . ?
C2 C3 1.368(6) . ?
C2 C1 1.521(7) . ?
C3 C2 1.368(5) 24 ?
C3 H3A 0.9300 . ?
C4 C5 1.404(6) . ?
C4 H4A 0.9300 . ?
C5 C4 1.404(6) 24 ?
C5 C6 1.540(9) . ?
C6 C7 1.365(9) . ?
C6 C8 1.375(12) . ?
C7 C6 1.365(9) 16_556 ?
C7 H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 89.6(2) 22_665 . ?
O1 Cu1 O2 168.14(15) 22_665 10 ?
O1 Cu1 O2 89.20(17) . 10 ?
O1 Cu1 O2 89.20(17) 22_665 13_665 ?
O1 Cu1 O2 168.14(15) . 13_665 ?
O2 Cu1 O2 89.6(2) 10 13_665 ?
O1 Cu1 O1W 95.29(17) 22_665 . ?
O1 Cu1 O1W 95.29(17) . . ?
O2 Cu1 O1W 96.57(18) 10 . ?
O2 Cu1 O1W 96.57(18) 13_665 . ?
O1 Cu1 Cu1 83.60(10) 22_665 13_665 ?
O1 Cu1 Cu1 83.60(10) . 13_665 ?
O2 Cu1 Cu1 84.54(11) 10 13_665 ?
O2 Cu1 Cu1 84.54(11) 13_665 13_665 ?
O1W Cu1 Cu1 178.4(2) . 13_665 ?
C1 O1 Cu1 123.1(3) . . ?
Cu1 O1W H1WA 110.5 . . ?
C1 O2 Cu1 120.8(4) . 13_665 ?
C8 N1 C8 123.9(11) . 16_556 ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4 C2 C3 120.5(5) . . ?
C4 C2 C1 119.8(4) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C2 120.2(7) . 24 ?
C2 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 24 . ?
C2 C4 C5 120.6(5) . . ?
C2 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C4 117.5(6) 24 . ?
C4 C5 C6 121.3(3) 24 . ?
C4 C5 C6 121.3(3) . . ?
O2 C1 O1 127.9(5) . . ?
O2 C1 C2 116.0(5) . . ?
O1 C1 C2 116.1(4) . . ?
C7 C6 C8 118.9(8) . . ?
C7 C6 C5 118.6(8) . . ?
C8 C6 C5 122.5(7) . . ?
N1 C8 C6 119.3(8) . . ?
N1 C8 N2 121.1(9) . . ?
C6 C8 N2 119.7(9) . . ?
C6 C7 C6 119.9(11) . 16_556 ?
C6 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 16_556 . ?

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.031 -0.022 0.001 4434 759 ' '
2 0.000 0.000 0.250 18 10 ' '
3 0.000 0.000 0.750 18 10 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_ZJNU-89
_database_code_depnum_ccdc_archive 'CCDC 1851968'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Cu2 N O12'
_chemical_formula_weight         626.46

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.6741(2)
_cell_length_b                   18.6741(2)
_cell_length_c                   23.6008(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7127.49(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23392
_cell_measurement_theta_min      0.995
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23392
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.35
_reflns_number_total             2720
_reflns_number_gt                2356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2720
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.689
_refine_ls_restrained_S_all      1.689
_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 0.523091(13) 0.04618(3) 0.546458(18) 0.0573(3) Uani 1 2 d S . .
O1 O 0.48268(12) 0.11121(10) 0.50743(8) 0.0621(5) Uani 1 1 d . . .
O1W O 0.55670(13) 0.1134(3) 0.62365(15) 0.1045(12) Uani 1 2 d S . .
H1WB H 0.5145 0.1113 0.6383 0.125 Uiso 1 1 d R . .
O2 O 0.44139(12) 0.03173(10) 0.42911(8) 0.0612(5) Uani 1 1 d . . .
O3 O 0.1907(3) 0.1367(3) 0.34777(16) 0.0832(11) Uani 0.50 1 d P . .
N1 N 0.1899(5) 0.1349(4) 0.2500 0.0738(18) Uani 0.50 2 d SP . .
C1 C 0.45120(17) 0.09236(15) 0.45826(10) 0.0545(6) Uani 1 1 d . . .
C2 C 0.4453(2) 0.22265(12) 0.45833(12) 0.0535(8) Uani 1 2 d S . .
H2A H 0.4733 0.2367 0.4927 0.064 Uiso 1 2 calc SR . .
C3 C 0.42422(16) 0.14779(13) 0.43244(10) 0.0538(6) Uani 1 1 d . . .
C4 C 0.38113(19) 0.12698(15) 0.38124(10) 0.0619(6) Uani 1 1 d . . .
H4A H 0.3678 0.0772 0.3638 0.074 Uiso 1 1 calc R . .
C5 C 0.3579(3) 0.17896(13) 0.35595(13) 0.0599(8) Uani 1 2 d S . .
C6 C 0.3122(3) 0.15610(14) 0.30087(15) 0.0671(9) Uani 1 2 d S . .
C7 C 0.3520(4) 0.1760(2) 0.2500 0.0639(12) Uani 1 4 d S . .
H7A H 0.4095 0.2047 0.2500 0.077 Uiso 1 4 calc SR . .
C8 C 0.2298(4) 0.1442(3) 0.2981(2) 0.0701(14) Uani 0.50 1 d P . .
C9 C 0.1066(5) 0.1200(6) 0.3451(4) 0.119(3) Uani 0.50 1 d P . .
H9A H 0.0848 0.1143 0.3827 0.179 Uiso 0.50 1 d PR . .
H9B H 0.1080 0.1666 0.3268 0.179 Uiso 0.50 1 d PR . .
H9C H 0.0720 0.0707 0.3238 0.179 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0638(3) 0.0423(3) 0.0587(4) -0.00329(15) -0.00165(7) 0.02117(16)
O1 0.0822(12) 0.0496(9) 0.0625(10) -0.0025(7) -0.0042(8) 0.0389(9)
O1W 0.1136(19) 0.120(3) 0.0822(19) -0.059(2) -0.0295(10) 0.0598(15)
O2 0.0797(12) 0.0478(9) 0.0631(9) -0.0014(7) -0.0044(9) 0.0370(9)
O3 0.077(3) 0.086(3) 0.071(2) 0.002(2) 0.015(2) 0.029(2)
N1 0.085(5) 0.048(3) 0.074(4) 0.000 0.000 0.022(3)
C1 0.0615(14) 0.0417(11) 0.0613(13) 0.0068(8) 0.0079(10) 0.0265(11)
C2 0.062(2) 0.0502(12) 0.0525(16) 0.0075(7) 0.0150(13) 0.0308(10)
C3 0.0673(14) 0.0459(11) 0.0536(11) 0.0059(9) 0.0101(10) 0.0323(11)
C4 0.0859(18) 0.0517(13) 0.0558(12) -0.0002(10) 0.0054(12) 0.0401(13)
C5 0.082(2) 0.0576(12) 0.0485(15) 0.0038(8) 0.0075(15) 0.0408(12)
C6 0.087(3) 0.0660(15) 0.0555(18) -0.0001(9) -0.0003(17) 0.0434(13)
C7 0.087(4) 0.0592(18) 0.054(2) 0.000 0.000 0.0437(18)
C8 0.087(4) 0.053(3) 0.070(3) 0.003(2) 0.004(3) 0.034(3)
C9 0.089(5) 0.119(7) 0.109(6) 0.014(5) 0.027(4) 0.022(5)

_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 1.9516(18) 20_655 ?
Cu1 O1 1.9516(18) . ?
Cu1 O2 1.9633(17) 8_556 ?
Cu1 O2 1.9633(17) 13_656 ?
Cu1 O1W 2.121(3) . ?
Cu1 Cu1 2.6533(8) 13_656 ?
O1 C1 1.269(3) . ?
O1W H1WB 0.8448 . ?
O2 C1 1.257(3) . ?
O2 Cu1 1.9633(17) 13_656 ?
O3 C8 1.351(6) . ?
O3 C9 1.442(10) . ?
O3 O3 1.543(9) 21 ?
O3 C8 1.875(6) 21 ?
N1 C8 1.321(6) . ?
N1 C8 1.321(6) 16_556 ?
N1 N1 1.493(13) 21 ?
N1 C8 1.838(7) 12 ?
N1 C8 1.838(7) 21 ?
C1 C3 1.489(3) . ?
C2 C3 1.390(3) 21 ?
C2 C3 1.390(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9300 . ?
C5 C4 1.381(3) 21 ?
C5 C6 1.495(5) . ?
C6 C7 1.362(5) . ?
C6 C8 1.442(8) . ?
C6 C8 1.442(8) 21 ?
C7 C6 1.362(5) 16_556 ?
C7 H7A 0.9300 . ?
C8 C8 1.096(11) 21 ?
C8 N1 1.838(7) 21 ?
C8 O3 1.875(6) 21 ?
C9 C9 1.740(19) 20 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?

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 88.50(11) 20_655 . ?
O1 Cu1 O2 168.17(8) 20_655 8_556 ?
O1 Cu1 O2 89.44(8) . 8_556 ?
O1 Cu1 O2 89.44(8) 20_655 13_656 ?
O1 Cu1 O2 168.17(8) . 13_656 ?
O2 Cu1 O2 90.21(12) 8_556 13_656 ?
O1 Cu1 O1W 97.42(10) 20_655 . ?
O1 Cu1 O1W 97.42(10) . . ?
O2 Cu1 O1W 94.40(10) 8_556 . ?
O2 Cu1 O1W 94.40(10) 13_656 . ?
O1 Cu1 Cu1 85.03(5) 20_655 13_656 ?
O1 Cu1 Cu1 85.03(5) . 13_656 ?
O2 Cu1 Cu1 83.19(5) 8_556 13_656 ?
O2 Cu1 Cu1 83.19(5) 13_656 13_656 ?
O1W Cu1 Cu1 176.56(13) . 13_656 ?
C1 O1 Cu1 121.92(16) . . ?
Cu1 O1W H1WB 109.4 . . ?
C1 O2 Cu1 123.74(17) . 13_656 ?
C8 O3 C9 117.3(6) . . ?
C8 O3 O3 80.5(3) . 21 ?
C9 O3 O3 109.2(5) . 21 ?
C8 O3 C8 35.2(4) . 21 ?
C9 O3 C8 121.5(5) . 21 ?
O3 O3 C8 45.3(2) 21 21 ?
C8 N1 C8 118.4(8) . 16_556 ?
C8 N1 N1 81.3(4) . 21 ?
C8 N1 N1 81.3(4) 16_556 21 ?
C8 N1 C8 104.6(6) . 12 ?
C8 N1 C8 36.1(4) 16_556 12 ?
N1 N1 C8 45.2(2) 21 12 ?
C8 N1 C8 36.1(4) . 21 ?
C8 N1 C8 104.6(6) 16_556 21 ?
N1 N1 C8 45.2(2) 21 21 ?
C8 N1 C8 76.2(4) 12 21 ?
O2 C1 O1 126.1(2) . . ?
O2 C1 C3 117.0(2) . . ?
O1 C1 C3 116.9(2) . . ?
C3 C2 C3 119.6(3) 21 . ?
C3 C2 H2A 120.2 21 . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 C1 119.7(2) . . ?
C4 C3 C1 120.6(2) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C4 118.6(3) 21 . ?
C4 C5 C6 120.67(17) 21 . ?
C4 C5 C6 120.67(17) . . ?
C7 C6 C8 113.3(4) . . ?
C7 C6 C8 113.3(4) . 21 ?
C8 C6 C8 44.6(4) . 21 ?
C7 C6 C5 122.2(4) . . ?
C8 C6 C5 119.8(3) . . ?
C8 C6 C5 119.8(3) 21 . ?
C6 C7 C6 123.6(6) 16_556 . ?
C6 C7 H7A 118.2 16_556 . ?
C6 C7 H7A 118.2 . . ?
C8 C8 N1 98.7(4) 21 . ?
C8 C8 O3 99.5(3) 21 . ?
N1 C8 O3 119.5(6) . . ?
C8 C8 C6 67.7(2) 21 . ?
N1 C8 C6 123.3(5) . . ?
O3 C8 C6 117.1(5) . . ?
C8 C8 N1 45.2(2) 21 21 ?
N1 C8 N1 53.4(5) . 21 ?
O3 C8 N1 119.2(4) . 21 ?
C6 C8 N1 94.9(4) . 21 ?
C8 C8 O3 45.3(2) 21 21 ?
N1 C8 O3 118.6(5) . 21 ?
O3 C8 O3 54.2(4) . 21 ?
C6 C8 O3 90.9(3) . 21 ?
N1 C8 O3 76.8(3) 21 21 ?
O3 C9 C9 168.9(5) . 20 ?
O3 C9 H9A 109.8 . . ?
C9 C9 H9A 68.4 20 . ?
O3 C9 H9B 107.0 . . ?
C9 C9 H9B 64.8 20 . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 111.6 . . ?
C9 C9 H9C 78.8 20 . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.091


# SQUEEZE RESULTS (Version =  40618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 -0.024 0.002 4166 1304 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_ZJNU-88
_database_code_depnum_ccdc_archive 'CCDC 1851967'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Cu2 N O10'
_chemical_formula_weight         594.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(3)/mmc

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

_cell_length_a                   18.5415(2)
_cell_length_b                   18.5415(2)
_cell_length_c                   23.4290(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6975.48(18)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22344
_cell_measurement_theta_min      0.995
_cell_measurement_theta_max      26.21

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22344
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.21
_reflns_number_total             2620
_reflns_number_gt                2317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2620
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.2257
_refine_ls_wR_factor_gt          0.2173
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005

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 -0.476097(11) 0.04781(2) 0.046881(17) 0.0585(3) Uani 1 2 d S . .
O1 O -0.43895(12) -0.02931(10) 0.07258(7) 0.0640(5) Uani 1 1 d . . .
O1W O -0.43828(14) 0.1234(3) 0.12649(19) 0.1254(14) Uani 1 2 d S . .
H1 H -0.3869 0.1365 0.1324 0.151 Uiso 1 1 d R . .
O2 O -0.48164(11) -0.11035(9) -0.00551(7) 0.0646(5) Uani 1 1 d . . .
C1 C -0.44886(16) -0.09017(14) 0.04349(9) 0.0567(5) Uani 1 1 d . . .
C2 C -0.42072(13) -0.14593(12) 0.06948(10) 0.0555(5) Uani 1 1 d . . .
C3 C -0.4431(2) -0.22157(10) 0.04416(11) 0.0551(7) Uani 1 2 d S . .
H3A H -0.4732 -0.2366 0.0102 0.066 Uiso 1 2 calc SR . .
C4 C -0.37419(14) -0.12208(13) 0.11936(9) 0.0596(5) Uani 1 1 d . . .
H4A H -0.3597 -0.0712 0.1363 0.071 Uiso 1 1 calc R . .
C5 C -0.3492(2) -0.17459(11) 0.14415(13) 0.0573(7) Uani 1 2 d S . .
C6 C -0.3121(10) -0.1561(5) 0.1966(9) 0.045(3) Uani 0.50 2 d SP . .
C9 C -0.2283(12) -0.1141(6) 0.3049(9) 0.072(5) Uani 0.50 2 d SP . .
C11 C -0.1620(3) -0.08102(14) 0.35322(18) 0.1006(16) Uani 1 2 d S . .
H11A H -0.1075 -0.0634 0.3382 0.121 Uiso 0.50 1 d PR . .
H11B H -0.1622 -0.0352 0.3720 0.121 Uiso 0.50 1 d PR . .
H11C H -0.1767 -0.1254 0.3801 0.121 Uiso 0.50 1 d PR . .
N1 N -0.1716(3) -0.08582(16) 0.2500 0.0802(13) Uani 1 4 d S . .
C7 C -0.3431(3) -0.17156(16) 0.2500 0.0612(10) Uani 1 4 d S . .
H7A H -0.4026 -0.2013 0.2544 0.073 Uiso 0.50 2 d SPR . .
C8 C -0.2892(9) -0.1446(5) 0.2996(10) 0.045(3) Uani 0.50 2 d SP . .
C10 C -0.2064(9) -0.1032(4) 0.2034(6) 0.047(2) Uani 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0667(4) 0.0427(3) 0.0582(4) -0.00193(12) -0.00096(6) 0.02137(17)
O1 0.0837(10) 0.0507(8) 0.0623(9) -0.0030(6) -0.0088(8) 0.0372(8)
O1W 0.1119(19) 0.129(3) 0.141(3) -0.059(3) -0.0293(14) 0.0643(16)
O2 0.0858(11) 0.0520(7) 0.0614(9) -0.0028(6) -0.0100(7) 0.0385(7)
C1 0.0619(12) 0.0428(10) 0.0616(12) 0.0058(7) 0.0026(8) 0.0233(9)
C2 0.0606(11) 0.0488(10) 0.0585(12) 0.0030(8) 0.0035(8) 0.0285(9)
C3 0.0587(17) 0.0512(11) 0.0579(15) 0.0019(5) 0.0039(11) 0.0293(8)
C4 0.0715(12) 0.0537(10) 0.0553(11) 0.0006(8) 0.0019(9) 0.0327(9)
C5 0.0657(17) 0.0540(10) 0.0561(15) 0.0006(7) 0.0013(13) 0.0328(8)
C6 0.032(9) 0.049(3) 0.048(4) -0.005(3) -0.011(5) 0.016(4)
C9 0.050(11) 0.101(7) 0.049(5) 0.012(3) 0.025(6) 0.025(6)
C11 0.072(2) 0.145(4) 0.060(2) -0.0015(9) -0.0030(18) 0.0362(11)
N1 0.070(3) 0.097(3) 0.065(3) 0.000 0.000 0.0352(13)
C7 0.071(3) 0.0596(16) 0.057(2) 0.000 0.000 0.0354(13)
C8 0.025(9) 0.043(3) 0.061(5) 0.009(3) 0.017(5) 0.012(5)
C10 0.027(6) 0.063(3) 0.039(5) -0.0076(18) -0.015(4) 0.014(3)

_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 O2 1.9511(16) 8 ?
Cu1 O2 1.9511(16) 13_455 ?
Cu1 O1 1.9662(17) . ?
Cu1 O1 1.9662(17) 20_455 ?
Cu1 O1W 2.226(4) . ?
Cu1 Cu1 2.6801(8) 13_455 ?
O1 C1 1.251(3) . ?
O1W H1 0.8691 . ?
O2 C1 1.265(3) . ?
O2 Cu1 1.9511(16) 13_455 ?
C1 C2 1.500(3) . ?
C2 C3 1.382(2) . ?
C2 C4 1.387(3) . ?
C3 C2 1.382(2) 24 ?
C3 H3A 0.9300 . ?
C4 C5 1.397(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(18) . ?
C5 C4 1.397(3) 24 ?
C5 C8 1.631(18) 16_556 ?
C6 C8 0.38(3) 16_556 ?
C6 C9 1.347(17) 16_556 ?
C6 C7 1.35(2) . ?
C6 C10 1.71(2) . ?
C9 C10 0.40(2) 16_556 ?
C9 C8 0.99(3) . ?
C9 C6 1.347(17) 16_556 ?
C9 C11 1.55(3) . ?
C9 N1 1.575(14) . ?
C11 C10 1.506(17) 16_556 ?
C11 H11A 0.9604 . ?
C11 H11B 0.9575 . ?
C11 H11C 0.9624 . ?
N1 C10 1.225(12) . ?
N1 C10 1.225(12) 16_556 ?
N1 C9 1.575(14) 16_556 ?
C7 C6 1.35(2) 16_556 ?
C7 C8 1.45(2) . ?
C7 C8 1.45(2) 16_556 ?
C7 H7A 0.9600 . ?
C8 C6 0.38(3) 16_556 ?
C8 C10 1.332(13) 16_556 ?
C8 C5 1.631(18) 16_556 ?
C10 C9 0.40(2) 16_556 ?
C10 C8 1.332(13) 16_556 ?
C10 C11 1.506(17) 16_556 ?

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
O2 Cu1 O2 88.65(11) 8 13_455 ?
O2 Cu1 O1 88.71(8) 8 . ?
O2 Cu1 O1 167.19(7) 13_455 . ?
O2 Cu1 O1 167.19(7) 8 20_455 ?
O2 Cu1 O1 88.71(8) 13_455 20_455 ?
O1 Cu1 O1 91.10(11) . 20_455 ?
O2 Cu1 O1W 97.78(10) 8 . ?
O2 Cu1 O1W 97.78(10) 13_455 . ?
O1 Cu1 O1W 94.99(10) . . ?
O1 Cu1 O1W 94.99(10) 20_455 . ?
O2 Cu1 Cu1 83.55(5) 8 13_455 ?
O2 Cu1 Cu1 83.55(5) 13_455 13_455 ?
O1 Cu1 Cu1 83.70(5) . 13_455 ?
O1 Cu1 Cu1 83.70(5) 20_455 13_455 ?
O1W Cu1 Cu1 178.12(13) . 13_455 ?
C1 O1 Cu1 122.85(15) . . ?
Cu1 O1W H1 105.4 . . ?
C1 O2 Cu1 123.47(15) . 13_455 ?
O1 C1 O2 126.4(2) . . ?
O1 C1 C2 117.12(19) . . ?
O2 C1 C2 116.47(19) . . ?
C3 C2 C4 120.6(2) . . ?
C3 C2 C1 119.6(2) . . ?
C4 C2 C1 119.82(18) . . ?
C2 C3 C2 119.7(3) 24 . ?
C2 C3 H3A 120.2 24 . ?
C2 C3 H3A 120.2 . . ?
C2 C4 C5 119.9(2) . . ?
C2 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 119.98(16) . 24 ?
C6 C5 C4 119.95(16) . . ?
C4 C5 C4 119.3(3) 24 . ?
C6 C5 C8 10.3(14) . 16_556 ?
C4 C5 C8 120.34(14) 24 16_556 ?
C4 C5 C8 120.35(14) . 16_556 ?
C8 C6 C9 15(6) 16_556 16_556 ?
C8 C6 C5 129(7) 16_556 . ?
C9 C6 C5 114.4(18) 16_556 . ?
C8 C6 C7 98(7) 16_556 . ?
C9 C6 C7 113.1(16) 16_556 . ?
C5 C6 C7 132.5(13) . . ?
C8 C6 C10 8(6) 16_556 . ?
C9 C6 C10 6.9(14) 16_556 . ?
C5 C6 C10 121.3(15) . . ?
C7 C6 C10 106.3(11) . . ?
C10 C9 C8 144(7) 16_556 . ?
C10 C9 C6 150(7) 16_556 16_556 ?
C8 C9 C6 6(2) . 16_556 ?
C10 C9 C11 76(6) 16_556 . ?
C8 C9 C11 140.3(18) . . ?
C6 C9 C11 134.6(16) 16_556 . ?
C10 C9 N1 26(5) 16_556 . ?
C8 C9 N1 118(2) . . ?
C6 C9 N1 124(2) 16_556 . ?
C11 C9 N1 101.5(11) . . ?
C10 C11 C9 15.0(7) 16_556 . ?
C10 C11 H11A 96.2 16_556 . ?
C9 C11 H11A 110.9 . . ?
C10 C11 H11B 113.8 16_556 . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 109.6 . . ?
C10 C11 H11C 117.5 16_556 . ?
C9 C11 H11C 108.1 . . ?
H11A C11 H11C 109.2 . . ?
H11B C11 H11C 109.5 . . ?
C10 N1 C10 125.8(16) . 16_556 ?
C10 N1 C9 8.2(16) . 16_556 ?
C10 N1 C9 117.7(7) 16_556 16_556 ?
C10 N1 C9 117.7(7) . . ?
C10 N1 C9 8.2(16) 16_556 . ?
C9 N1 C9 109.5(19) 16_556 . ?
C6 C7 C6 136.6(14) . 16_556 ?
C6 C7 C8 121.7(8) . . ?
C6 C7 C8 15.0(11) 16_556 . ?
C6 C7 C8 15.0(11) . 16_556 ?
C6 C7 C8 121.7(8) 16_556 16_556 ?
C8 C7 C8 106.7(13) . 16_556 ?
C6 C7 H7A 117.9 . . ?
C6 C7 H7A 105.5 16_556 . ?
C8 C7 H7A 120.5 . . ?
C8 C7 H7A 132.8 16_556 . ?
C6 C8 C9 159(8) 16_556 . ?
C6 C8 C10 170(8) 16_556 16_556 ?
C9 C8 C10 10.2(16) . 16_556 ?
C6 C8 C7 67(6) 16_556 . ?
C9 C8 C7 133.8(19) . . ?
C10 C8 C7 123.5(17) 16_556 . ?
C6 C8 C5 40(6) 16_556 16_556 ?
C9 C8 C5 119(2) . 16_556 ?
C10 C8 C5 129.3(18) 16_556 16_556 ?
C7 C8 C5 107.2(9) . 16_556 ?
C9 C10 N1 146(6) 16_556 . ?
C9 C10 C8 26(5) 16_556 16_556 ?
N1 C10 C8 120.2(17) . 16_556 ?
C9 C10 C11 89(6) 16_556 16_556 ?
N1 C10 C11 124.7(11) . 16_556 ?
C8 C10 C11 115.1(13) 16_556 16_556 ?
C9 C10 C6 24(5) 16_556 . ?
N1 C10 C6 122.5(13) . . ?
C8 C10 C6 2.3(17) 16_556 . ?
C11 C10 C6 112.8(10) 16_556 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.21
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.072

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 -0.023 -0.003 4275 831 ' '
2 0.000 0.000 0.250 11 9 ' '
3 0.000 0.000 0.750 11 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

