# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Cpx1
_database_code_depnum_ccdc_archive 'CCDC 1420147'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 N2 Na O5'
_chemical_formula_sum            'C19 H15 N2 Na O5'
_chemical_formula_weight         374.32

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'


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

_cell_length_a                   8.1815(16)
_cell_length_b                   10.460(2)
_cell_length_c                   19.705(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1686.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16015
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.96

_exptl_crystal_description       needle
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_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 ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16015
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3445
_reflns_number_gt                2989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0548P)²+0.1046P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     241
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.089
_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
Na01 Na 0.45002(10) -0.31579(8) 0.15069(4) 0.0344(2) Uani 1 1 d U . .
O1 O -0.2105(2) 0.15783(19) 0.40493(9) 0.0450(5) Uani 1 1 d U . .
O2 O 0.04248(18) 0.17000(16) 0.44370(8) 0.0350(4) Uani 1 1 d U . .
O3 O 0.4931(2) -0.01167(19) 0.30180(10) 0.0497(5) Uani 1 1 d U . .
O4 O 0.43348(14) -0.18438(12) 0.24098(6) 0.0399(4) Uani 1 1 d U . .
O1W O 0.61288(14) -0.28271(12) 0.05659(6) 0.0503(5) Uani 1 1 d RU . .
HAW1 H 0.7143 -0.2939 0.0492 0.075 Uiso 1 1 d R . .
HBW2 H 0.5789 -0.2421 0.0220 0.075 Uiso 1 1 d R . .
N1 N -0.1948(2) -0.01419(18) 0.13238(9) 0.0306(4) Uani 1 1 d U . .
N2 N -0.1911(4) 0.4475(3) -0.12757(13) 0.0725(8) Uani 1 1 d U . .
C1 C -0.0631(3) -0.0706(2) 0.24091(11) 0.0265(5) Uani 1 1 d U . .
C2 C -0.1142(3) 0.0044(2) 0.29503(10) 0.0263(5) Uani 1 1 d U . .
H2A H -0.2244 0.0243 0.2996 0.032 Uiso 1 1 calc R . .
C3 C -0.0027(3) 0.0503(2) 0.34255(11) 0.0248(5) Uani 1 1 d U . .
C4 C 0.1613(2) 0.0206(2) 0.33416(11) 0.0245(5) Uani 1 1 d U . .
H4A H 0.2375 0.0530 0.3647 0.029 Uiso 1 1 calc R . .
C5 C 0.2144(3) -0.0566(2) 0.28094(11) 0.0265(5) Uani 1 1 d U . .
C6 C 0.1007(3) -0.1025(2) 0.23487(11) 0.0267(5) Uani 1 1 d U . .
H6A H 0.1347 -0.1551 0.1995 0.032 Uiso 1 1 calc R . .
C7 C -0.0626(3) 0.1319(2) 0.40174(11) 0.0259(5) Uani 1 1 d U . .
C8 C 0.3950(3) -0.0863(2) 0.27362(12) 0.0319(5) Uani 1 1 d U . .
C9 C -0.1870(3) -0.1109(2) 0.18835(11) 0.0311(5) Uani 1 1 d U . .
H9A H -0.1568 -0.1935 0.1698 0.037 Uiso 1 1 calc R . .
H9B H -0.2937 -0.1191 0.2094 0.037 Uiso 1 1 calc R . .
C10 C -0.1213(3) -0.0386(2) 0.07259(12) 0.0402(6) Uani 1 1 d U . .
H10A H -0.0681 -0.1161 0.0659 0.048 Uiso 1 1 calc R . .
C11 C -0.1246(3) 0.0500(2) 0.02163(13) 0.0448(7) Uani 1 1 d U . .
H11A H -0.0757 0.0310 -0.0198 0.054 Uiso 1 1 calc R . .
C12 C -0.1991(3) 0.1671(2) 0.03045(12) 0.0377(6) Uani 1 1 d U . .
C13 C -0.1993(3) 0.2646(3) -0.02417(13) 0.0438(6) Uani 1 1 d U . .
C14 C -0.2143(5) 0.2300(3) -0.09185(14) 0.0623(9) Uani 1 1 d U . .
H14A H -0.2257 0.1445 -0.1040 0.075 Uiso 1 1 calc R . .
C15 C -0.2120(5) 0.3233(3) -0.14040(15) 0.0771(11) Uani 1 1 d U . .
H15A H -0.2259 0.2986 -0.1854 0.093 Uiso 1 1 calc R . .
C16 C -0.1742(4) 0.4802(3) -0.06290(16) 0.0654(9) Uani 1 1 d U . .
H16A H -0.1590 0.5661 -0.0525 0.079 Uiso 1 1 calc R . .
C17 C -0.1780(4) 0.3933(3) -0.01025(14) 0.0518(8) Uani 1 1 d U . .
H17A H -0.1664 0.4210 0.0343 0.062 Uiso 1 1 calc R . .
C18 C -0.2734(4) 0.1900(3) 0.09356(13) 0.0484(7) Uani 1 1 d U . .
H18A H -0.3245 0.2678 0.1019 0.058 Uiso 1 1 calc R . .
C19 C -0.2707(3) 0.0978(3) 0.14278(13) 0.0448(7) Uani 1 1 d U . .
H19A H -0.3223 0.1129 0.1841 0.054 Uiso 1 1 calc R . .


_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
Na01 O4 2.2522(15) . ?
Na01 O1 2.2625(19) 3_545 ?
Na01 O3 2.300(2) 3_645 ?
Na01 O1W 2.3095(15) . ?
O1 C7 1.241(3) . ?
O1 Na01 2.2625(19) 3 ?
O2 C7 1.257(3) . ?
O3 C8 1.250(3) . ?
O3 Na01 2.300(2) 3_655 ?
O4 C8 1.251(3) . ?
N1 C19 1.341(3) . ?
N1 C10 1.347(3) . ?
N1 C9 1.498(3) . ?
N2 C16 1.327(4) . ?
N2 C15 1.335(4) . ?
C1 C2 1.388(3) . ?
C1 C6 1.386(3) . ?
C1 C9 1.509(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.387(3) . ?
C3 C7 1.526(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.385(3) . ?
C5 C8 1.517(3) . ?
C10 C11 1.366(4) . ?
C11 C12 1.379(4) . ?
C12 C18 1.405(4) . ?
C12 C13 1.482(4) . ?
C13 C14 1.387(4) . ?
C13 C17 1.385(4) . ?
C14 C15 1.367(4) . ?
C16 C17 1.379(4) . ?
C18 C19 1.368(4) . ?

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
O4 Na01 O1 113.90(7) . 3_545 ?
O4 Na01 O3 103.55(7) . 3_645 ?
O1 Na01 O3 105.30(8) 3_545 3_645 ?
O4 Na01 O1W 125.27(7) . . ?
O1 Na01 O1W 97.42(6) 3_545 . ?
O3 Na01 O1W 110.09(6) 3_645 . ?
C7 O1 Na01 147.82(16) . 3 ?
C8 O3 Na01 150.14(16) . 3_655 ?
C8 O4 Na01 157.17(14) . . ?
C19 N1 C10 120.4(2) . . ?
C19 N1 C9 119.8(2) . . ?
C10 N1 C9 119.8(2) . . ?
C16 N2 C15 116.5(3) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 C9 118.9(2) . . ?
C6 C1 C9 121.6(2) . . ?
C1 C2 C3 120.95(19) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C7 121.77(19) . . ?
C2 C3 C7 119.77(19) . . ?
C3 C4 C5 121.4(2) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C8 121.4(2) . . ?
C4 C5 C8 119.6(2) . . ?
C5 C6 C1 120.6(2) . . ?
O1 C7 O2 124.3(2) . . ?
O1 C7 C3 118.26(19) . . ?
O2 C7 C3 117.40(19) . . ?
O4 C8 O3 125.4(2) . . ?
O4 C8 C5 117.5(2) . . ?
O3 C8 C5 117.1(2) . . ?
N1 C9 C1 110.22(18) . . ?
N1 C10 C11 120.4(2) . . ?
C10 C11 C12 121.2(2) . . ?
C11 C12 C18 117.0(2) . . ?
C11 C12 C13 121.3(2) . . ?
C18 C12 C13 121.7(2) . . ?
C14 C13 C17 117.1(3) . . ?
C14 C13 C12 121.2(3) . . ?
C17 C13 C12 121.6(2) . . ?
C15 C14 C13 119.0(3) . . ?
N2 C15 C14 124.4(3) . . ?
N2 C16 C17 123.4(3) . . ?
C16 C17 C13 119.6(3) . . ?
C19 C18 C12 120.0(2) . . ?
N1 C19 C18 121.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_Cpx2
_database_code_depnum_ccdc_archive 'CCDC 1420148'

_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Cu N4 O10, 10(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C38 H50 Cu N4 O20'
_chemical_formula_weight         946.36

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4670(9)
_cell_length_b                   11.0827(11)
_cell_length_c                   12.4243(12)
_cell_angle_alpha                72.103(2)
_cell_angle_beta                 82.451(2)
_cell_angle_gamma                66.433(2)
_cell_volume                     1136.96(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3700
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             495
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_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  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9994
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.28
_reflns_number_total             5616
_reflns_number_gt                4424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.1060P)²+0.9706P] 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         5616
_refine_ls_number_parameters     274
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.096
_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 1.0000 0.0000 0.0000 0.03026(18) Uani 1 2 d S . .
O1 O 0.7974(2) 0.1484(2) -0.01583(16) 0.0332(5) Uani 1 1 d . . .
O2 O 0.8082(2) 0.2187(2) 0.13199(19) 0.0366(5) Uani 1 1 d . . .
O3 O 0.3016(3) 0.4023(3) -0.24952(19) 0.0429(6) Uani 1 1 d . . .
O4 O 0.1120(3) 0.3775(3) -0.1283(2) 0.0445(6) Uani 1 1 d . . .
N1 N 0.2151(3) 0.4501(2) 0.30253(18) 0.0242(5) Uani 1 1 d . . .
N2 N 0.0519(3) 0.0897(2) 0.84293(19) 0.0260(5) Uani 1 1 d . . .
C1 C 0.7370(3) 0.2159(3) 0.0567(2) 0.0262(6) Uani 1 1 d . . .
C2 C 0.5656(3) 0.2962(3) 0.0454(2) 0.0235(5) Uani 1 1 d . . .
C3 C 0.4865(3) 0.3011(3) -0.0440(2) 0.0245(5) Uani 1 1 d . . .
H3 H 0.5395 0.2533 -0.0961 0.029 Uiso 1 1 calc R . .
C4 C 0.3289(3) 0.3770(3) -0.0556(2) 0.0248(5) Uani 1 1 d . . .
C5 C 0.2510(3) 0.4484(3) 0.0237(2) 0.0252(5) Uani 1 1 d . . .
H5 H 0.1450 0.4971 0.0178 0.030 Uiso 1 1 calc R . .
C6 C 0.3293(3) 0.4475(3) 0.1106(2) 0.0219(5) Uani 1 1 d . . .
C7 C 0.4878(3) 0.3704(3) 0.1219(2) 0.0233(5) Uani 1 1 d . . .
H7 H 0.5411 0.3689 0.1804 0.028 Uiso 1 1 calc R . .
C8 C 0.2407(3) 0.3861(3) -0.1529(3) 0.0309(6) Uani 1 1 d . . .
C9 C 0.2449(3) 0.5345(3) 0.1896(2) 0.0254(5) Uani 1 1 d . . .
H9A H 0.3057 0.5831 0.1991 0.030 Uiso 1 1 calc R . .
H9B H 0.1475 0.6020 0.1561 0.030 Uiso 1 1 calc R . .
C10 C 0.1159(4) 0.3877(4) 0.3113(3) 0.0426(8) Uani 1 1 d . . .
H10 H 0.0703 0.3945 0.2467 0.051 Uiso 1 1 calc R . .
C11 C 0.0820(4) 0.3145(4) 0.4148(3) 0.0414(8) Uani 1 1 d . . .
H11 H 0.0114 0.2738 0.4202 0.050 Uiso 1 1 calc R . .
C12 C 0.1522(3) 0.3005(3) 0.5117(2) 0.0266(6) Uani 1 1 d . . .
C13 C 0.2530(5) 0.3656(4) 0.4991(3) 0.0437(9) Uani 1 1 d . . .
H13 H 0.3007 0.3599 0.5623 0.052 Uiso 1 1 calc R . .
C14 C 0.2835(4) 0.4389(4) 0.3939(3) 0.0407(8) Uani 1 1 d . . .
H14 H 0.3530 0.4812 0.3866 0.049 Uiso 1 1 calc R . .
C15 C 0.1188(3) 0.2232(3) 0.6253(2) 0.0256(5) Uani 1 1 d . . .
C16 C -0.0242(3) 0.2129(3) 0.6516(2) 0.0284(6) Uani 1 1 d . . .
H16 H -0.0992 0.2502 0.5964 0.034 Uiso 1 1 calc R . .
C17 C -0.0531(3) 0.1466(3) 0.7607(2) 0.0283(6) Uani 1 1 d . . .
H17 H -0.1493 0.1411 0.7779 0.034 Uiso 1 1 calc R . .
C18 C 0.1909(3) 0.0967(3) 0.8169(2) 0.0295(6) Uani 1 1 d . . .
H18 H 0.2648 0.0569 0.8732 0.035 Uiso 1 1 calc R . .
C19 C 0.22804(15) 0.16026(14) 0.71033(10) 0.0296(6) Uani 1 1 d . . .
H19 H 0.3264 0.1613 0.6949 0.035 Uiso 1 1 calc R . .
O1W O 0.47970(15) 0.09596(14) 0.39079(10) 0.1087(15) Uani 1 1 d RD . .
H1W1 H 0.4216 0.1786 0.3875 0.130 Uiso 1 1 d RD . .
H2W1 H 0.5601 0.0760 0.4268 0.130 Uiso 1 1 d RD . .
O2W O 0.75480(15) 0.14488(14) 0.36165(10) 0.0715(9) Uani 1 1 d RD . .
H1W2 H 0.7720 0.1658 0.2908 0.086 Uiso 1 1 d RD . .
H2W2 H 0.7598 0.2064 0.3867 0.086 Uiso 1 1 d RD . .
O3W O 0.66840(15) 0.37676(14) 0.43504(10) 0.0682(9) Uani 1 1 d RD . .
H1W3 H 0.5805 0.4140 0.4041 0.082 Uiso 1 1 d RD . .
H2W3 H 0.6773 0.4329 0.4648 0.082 Uiso 1 1 d RD . .
O4W O 1.11313(15) 0.15664(14) 0.07541(10) 0.0620(8) Uani 1 1 d RD . .
H1W4 H 0.9985 0.1797 0.0901 0.074 Uiso 1 1 d RD . .
H2W4 H 1.1089 0.2279 0.0428 0.074 Uiso 1 1 d RD . .
O5W O 0.40899(15) 0.71936(14) 0.33073(10) 0.0638(8) Uani 1 1 d RD . .
H1W5 H 0.3585 0.7185 0.2794 0.077 Uiso 1 1 d RD . .
H2W5 H 0.5020 0.7011 0.3081 0.077 Uiso 1 1 d RD . .
O6W O 0.06587(15) 0.01680(14) 0.45220(10) 0.096(3) Uani 0.50 1 d PRD A -1
H1W6 H 0.0732 0.0665 0.3860 0.115 Uiso 0.50 1 d PRD B -1
H2W6 H 0.1096 -0.0665 0.4515 0.115 Uiso 0.50 1 d PRD C -1
O7W O 0.32715(15) 0.01452(14) 0.25800(10) 0.084(3) Uani 0.50 1 d PRD . .
H1W7 H 0.3845 0.0338 0.2023 0.101 Uiso 0.50 1 d PRD . .
H2W7 H 0.3836 -0.0288 0.3163 0.101 Uiso 0.50 1 d PRD . .


_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 1.9497(19) 2_755 ?
Cu1 O1 1.9497(19) . ?
Cu1 N2 1.996(2) 2_656 ?
Cu1 N2 1.996(2) 1_654 ?
O1 C1 1.278(4) . ?
O2 C1 1.237(4) . ?
O3 C8 1.255(4) . ?
O4 C8 1.251(4) . ?
N1 C14 1.328(4) . ?
N1 C10 1.349(4) . ?
N1 C9 1.491(3) . ?
N2 C18 1.340(4) . ?
N2 C17 1.341(4) . ?
N2 Cu1 1.996(2) 1_456 ?
C1 C2 1.507(3) . ?
C2 C7 1.390(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C4 C8 1.514(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(4) . ?
C6 C9 1.513(4) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C12 C15 1.478(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C19 1.389(3) . ?
C15 C16 1.391(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8500 . ?
O2W H1W2 0.8500 . ?
O2W H2W2 0.8501 . ?
O3W H1W3 0.8500 . ?
O3W H2W3 0.8500 . ?
O4W H1W4 1.0156 . ?
O4W H2W4 0.7563 . ?
O5W H1W5 0.8501 . ?
O5W H2W5 0.8499 . ?
O6W H1W6 0.8500 . ?
O6W H2W6 0.8500 . ?
O7W H1W7 0.8500 . ?
O7W H2W7 0.8499 . ?

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 2_755 . ?
O1 Cu1 N2 88.98(9) 2_755 2_656 ?
O1 Cu1 N2 91.02(9) . 2_656 ?
O1 Cu1 N2 91.02(9) 2_755 1_654 ?
O1 Cu1 N2 88.98(9) . 1_654 ?
N2 Cu1 N2 180.0(2) 2_656 1_654 ?
C1 O1 Cu1 124.10(18) . . ?
C14 N1 C10 120.4(2) . . ?
C14 N1 C9 120.2(2) . . ?
C10 N1 C9 119.4(2) . . ?
C18 N2 C17 118.2(2) . . ?
C18 N2 Cu1 121.31(19) . 1_456 ?
C17 N2 Cu1 120.51(19) . 1_456 ?
O2 C1 O1 125.0(2) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 114.9(2) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C8 121.5(2) . . ?
C5 C4 C8 119.5(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 C9 119.9(2) . . ?
C7 C6 C9 120.4(2) . . ?
C2 C7 C6 119.9(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 O3 126.3(3) . . ?
O4 C8 C4 115.9(3) . . ?
O3 C8 C4 117.8(3) . . ?
N1 C9 C6 111.9(2) . . ?
N1 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 120.4(3) . . ?
N1 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C15 120.1(3) . . ?
C11 C12 C15 122.5(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C14 C13 120.9(3) . . ?
N1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C19 C15 C16 117.6(2) . . ?
C19 C15 C12 121.1(2) . . ?
C16 C15 C12 121.2(2) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N2 C17 C16 122.7(3) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C19 122.4(2) . . ?
N2 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C15 119.99(19) . . ?
C18 C19 H19 120.0 . . ?
C15 C19 H19 120.0 . . ?
H1W1 O1W H2W1 107.7 . . ?
H1W2 O2W H2W2 107.7 . . ?
H1W3 O3W H2W3 107.7 . . ?
H1W4 O4W H2W4 97.9 . . ?
H1W5 O5W H2W5 107.7 . . ?
H1W6 O6W H2W6 107.7 . . ?
H1W7 O7W H2W7 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_Cpx3
_database_code_depnum_ccdc_archive 'CCDC 1420149'

_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Cu N4 O8'
_chemical_formula_sum            'C38 H26 Cu N4 O8'
_chemical_formula_weight         730.17

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.038(3)
_cell_length_b                   38.492(14)
_cell_length_c                   13.702(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.882(8)
_cell_angle_gamma                90.00
_cell_volume                     4742(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7840
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(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 ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44317
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.91
_reflns_number_total             11037
_reflns_number_gt                6179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.1309P)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         11037
_refine_ls_number_parameters     488
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2193
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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 0.96903(6) 0.887685(13) 0.12549(4) 0.02738(17) Uani 1 1 d . . .
O1 O 1.1292(3) 0.91452(8) 0.0738(2) 0.0348(7) Uani 1 1 d . . .
O2 O 1.3200(4) 0.87934(8) 0.1178(2) 0.0408(8) Uani 1 1 d . . .
O3 O 1.8109(3) 0.92841(8) 0.0836(2) 0.0365(7) Uani 1 1 d . . .
O4 O 1.8460(4) 0.95501(12) -0.0591(3) 0.0709(14) Uani 1 1 d . . .
O5 O 0.8162(3) 0.85779(8) 0.1779(2) 0.0365(7) Uani 1 1 d . . .
O6 O 1.0136(4) 0.82600(10) 0.2244(4) 0.0647(12) Uani 1 1 d . . .
N1 N 1.2581(4) 0.98028(10) -0.2765(3) 0.0336(9) Uani 1 1 d . . .
N2 N 1.0272(4) 0.90582(10) -0.7384(2) 0.0308(8) Uani 1 1 d . . .
N3 N 0.8094(5) 0.76574(10) 0.5575(3) 0.0402(10) Uani 1 1 d . . .
N4 N 0.9330(4) 0.86155(10) 0.9969(3) 0.0329(8) Uani 1 1 d . . .
C1 C 1.2631(5) 0.90596(11) 0.0753(3) 0.0306(9) Uani 1 1 d . . .
C2 C 1.3574(4) 0.92898(11) 0.0189(3) 0.0264(9) Uani 1 1 d . . .
C3 C 1.2939(5) 0.95290(12) -0.0507(3) 0.0341(10) Uani 1 1 d . . .
H3 H 1.1888 0.9554 -0.0602 0.041 Uiso 1 1 calc R . .
C4 C 1.3804(5) 0.97256(11) -0.1047(3) 0.0271(9) Uani 1 1 d . . .
C5 C 1.5345(5) 0.96911(11) -0.0907(3) 0.0279(9) Uani 1 1 d . . .
H5 H 1.5949 0.9821 -0.1303 0.033 Uiso 1 1 calc R . .
C6 C 1.6013(5) 0.94669(11) -0.0187(3) 0.0285(9) Uani 1 1 d . . .
C7 C 1.5116(4) 0.92686(11) 0.0352(3) 0.0276(9) Uani 1 1 d . . .
H7 H 1.5559 0.9116 0.0842 0.033 Uiso 1 1 calc R . .
C8 C 1.7692(4) 0.94362(11) 0.0033(3) 0.0303(9) Uani 1 1 d . . .
C9 C 1.3092(5) 0.99783(12) -0.1815(3) 0.0353(10) Uani 1 1 d . . .
H9A H 1.2231 1.0092 -0.1556 0.042 Uiso 1 1 calc R . .
H9B H 1.3822 1.0161 -0.1935 0.042 Uiso 1 1 calc R . .
C10 C 1.1132(5) 0.97502(14) -0.3029(3) 0.0408(12) Uani 1 1 d . . .
H10 H 1.0422 0.9824 -0.2606 0.049 Uiso 1 1 calc R . .
C11 C 1.0657(5) 0.95911(15) -0.3900(4) 0.0487(14) Uani 1 1 d . . .
H11 H 0.9623 0.9553 -0.4062 0.058 Uiso 1 1 calc R . .
C12 C 1.1613(5) 0.94868(12) -0.4533(3) 0.0340(10) Uani 1 1 d . . .
C13 C 1.3126(5) 0.95505(15) -0.4258(4) 0.0477(13) Uani 1 1 d . . .
H13 H 1.3842 0.9486 -0.4686 0.057 Uiso 1 1 calc R . .
C14 C 1.3577(5) 0.97033(15) -0.3382(4) 0.0461(13) Uani 1 1 d . . .
H14 H 1.4607 0.9741 -0.3201 0.055 Uiso 1 1 calc R . .
C15 C 1.1137(5) 0.93249(12) -0.5508(3) 0.0312(10) Uani 1 1 d . . .
C16 C 0.9753(5) 0.94019(13) -0.6002(3) 0.0373(11) Uani 1 1 d . . .
H16 H 0.9073 0.9546 -0.5704 0.045 Uiso 1 1 calc R . .
C17 C 0.9377(5) 0.92662(14) -0.6935(3) 0.0413(12) Uani 1 1 d . . .
H17 H 0.8436 0.9325 -0.7268 0.050 Uiso 1 1 calc R . .
C18 C 1.1573(5) 0.89688(15) -0.6879(4) 0.0447(13) Uani 1 1 d . . .
H18 H 1.2209 0.8810 -0.7163 0.054 Uiso 1 1 calc R . .
C19 C 1.2010(5) 0.91036(14) -0.5948(4) 0.0428(12) Uani 1 1 d . . .
H19 H 1.2944 0.9038 -0.5619 0.051 Uiso 1 1 calc R . .
C20 C 0.8782(6) 0.83075(12) 0.2179(4) 0.0410(11) Uani 1 1 d . . .
C21 C 0.7808(5) 0.80384(12) 0.2548(3) 0.0353(10) Uani 1 1 d . . .
C22 C 0.8210(5) 0.78563(11) 0.3427(3) 0.0362(10) Uani 1 1 d . . .
H22 H 0.9137 0.7906 0.3792 0.043 Uiso 1 1 calc R . .
C23 C 0.7316(6) 0.76118(12) 0.3769(3) 0.0364(11) Uani 1 1 d . . .
C24 C 0.5989(6) 0.75287(13) 0.3211(4) 0.0416(11) Uani 1 1 d . A .
H24 H 0.5354 0.7357 0.3444 0.050 Uiso 1 1 calc R . .
C25 C 0.5571(6) 0.76945(14) 0.2306(4) 0.0499(13) Uani 1 1 d D . .
C26 C 0.6476(6) 0.79555(13) 0.1997(4) 0.0435(12) Uani 1 1 d . A .
H26 H 0.6185 0.8078 0.1407 0.052 Uiso 1 1 calc R . .
C27 C 0.4275(11) 0.7574(4) 0.1590(9) 0.058(3) Uani 0.78(2) 1 d PDU A 1
O7 O 0.3273(8) 0.7400(2) 0.2030(10) 0.090(4) Uani 0.78(2) 1 d PDU A 1
O8 O 0.4187(12) 0.7673(3) 0.0698(9) 0.081(3) Uani 0.78(2) 1 d PDU A 1
C27A C 0.396(3) 0.7578(10) 0.197(3) 0.062(9) Uani 0.22(2) 1 d PDU A 2
O7A O 0.296(4) 0.7464(12) 0.255(2) 0.145(15) Uani 0.22(2) 1 d PDU A 2
O8A O 0.370(6) 0.7694(12) 0.109(3) 0.100(13) Uani 0.22(2) 1 d PDU A 2
C28 C 0.7753(7) 0.74248(13) 0.4719(3) 0.0451(13) Uani 1 1 d . . .
H28A H 0.6933 0.7267 0.4854 0.054 Uiso 1 1 calc R . .
H28B H 0.8638 0.7280 0.4641 0.054 Uiso 1 1 calc R . .
C29 C 0.9343(7) 0.76068(15) 0.6230(4) 0.0619(18) Uani 1 1 d . . .
H29 H 1.0017 0.7425 0.6119 0.074 Uiso 1 1 calc R . .
C30 C 0.9613(7) 0.78088(16) 0.7013(4) 0.0624(17) Uani 1 1 d . . .
H30 H 1.0512 0.7778 0.7428 0.075 Uiso 1 1 calc R . .
C31 C 0.8605(6) 0.80668(13) 0.7245(4) 0.0412(12) Uani 1 1 d . . .
C32 C 0.7382(6) 0.81049(16) 0.6566(4) 0.0552(15) Uani 1 1 d . . .
H32 H 0.6684 0.8282 0.6669 0.066 Uiso 1 1 calc R . .
C33 C 0.7126(6) 0.79013(16) 0.5760(4) 0.0535(14) Uani 1 1 d . . .
H33 H 0.6249 0.7934 0.5325 0.064 Uiso 1 1 calc R . .
C34 C 0.8862(5) 0.82628(12) 0.8172(4) 0.0379(11) Uani 1 1 d . . .
C35 C 1.0245(6) 0.82985(16) 0.8663(4) 0.0583(16) Uani 1 1 d . . .
H35 H 1.1090 0.8207 0.8393 0.070 Uiso 1 1 calc R . .
C36 C 1.0413(6) 0.84732(17) 0.9579(5) 0.0616(17) Uani 1 1 d . . .
H36 H 1.1379 0.8486 0.9923 0.074 Uiso 1 1 calc R . .
C37 C 0.7971(5) 0.85765(13) 0.9503(3) 0.0384(11) Uani 1 1 d . . .
H37 H 0.7151 0.8669 0.9798 0.046 Uiso 1 1 calc R . .
C38 C 0.7696(5) 0.84088(13) 0.8614(4) 0.0397(11) Uani 1 1 d . . .
H38 H 0.6709 0.8393 0.8304 0.048 Uiso 1 1 calc R . .


_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 1.968(3) . ?
Cu1 O5 1.987(3) . ?
Cu1 N2 2.010(3) 1_556 ?
Cu1 N4 2.026(4) 1_554 ?
Cu1 O3 2.159(3) 1_455 ?
O1 C1 1.253(5) . ?
O2 C1 1.262(5) . ?
O3 C8 1.269(5) . ?
O3 Cu1 2.159(3) 1_655 ?
O4 C8 1.236(6) . ?
O5 C20 1.279(5) . ?
O6 C20 1.231(6) . ?
N1 C10 1.338(5) . ?
N1 C14 1.352(6) . ?
N1 C9 1.498(5) . ?
N2 C17 1.333(6) . ?
N2 C18 1.347(5) . ?
N2 Cu1 2.010(3) 1_554 ?
N3 C33 1.325(7) . ?
N3 C29 1.382(7) . ?
N3 C28 1.483(6) . ?
N4 C36 1.285(7) . ?
N4 C37 1.333(5) . ?
N4 Cu1 2.026(4) 1_556 ?
C1 C2 1.498(6) . ?
C2 C7 1.392(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.360(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 C9 1.526(6) . ?
C5 C6 1.400(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(6) . ?
C6 C8 1.521(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(6) . ?
C12 C15 1.497(6) . ?
C13 C14 1.361(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.345(7) . ?
C15 C16 1.392(6) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.481(7) . ?
C21 C26 1.390(6) . ?
C21 C22 1.409(6) . ?
C22 C23 1.355(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 C28 1.504(6) . ?
C24 C25 1.411(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C27 1.522(9) . ?
C25 C27A 1.549(18) . ?
C26 H26 0.9500 . ?
C27 O8 1.275(12) . ?
C27 O7 1.321(13) . ?
C27A O8A 1.277(15) . ?
C27A O7A 1.335(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.327(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(7) . ?
C31 C34 1.475(6) . ?
C32 C33 1.355(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.364(7) . ?
C34 C38 1.387(7) . ?
C35 C36 1.418(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 H38 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 O5 176.12(13) . . ?
O1 Cu1 N2 91.11(14) . 1_556 ?
O5 Cu1 N2 89.51(14) . 1_556 ?
O1 Cu1 N4 90.37(14) . 1_554 ?
O5 Cu1 N4 88.32(14) . 1_554 ?
N2 Cu1 N4 169.33(15) 1_556 1_554 ?
O1 Cu1 O3 90.84(12) . 1_455 ?
O5 Cu1 O3 92.91(13) . 1_455 ?
N2 Cu1 O3 95.60(14) 1_556 1_455 ?
N4 Cu1 O3 94.95(14) 1_554 1_455 ?
C1 O1 Cu1 127.0(3) . . ?
C8 O3 Cu1 134.0(3) . 1_655 ?
C20 O5 Cu1 109.6(3) . . ?
C10 N1 C14 119.0(4) . . ?
C10 N1 C9 120.6(4) . . ?
C14 N1 C9 120.4(4) . . ?
C17 N2 C18 117.1(4) . . ?
C17 N2 Cu1 121.6(3) . 1_554 ?
C18 N2 Cu1 121.3(3) . 1_554 ?
C33 N3 C29 119.1(4) . . ?
C33 N3 C28 119.4(4) . . ?
C29 N3 C28 121.2(4) . . ?
C36 N4 C37 117.1(4) . . ?
C36 N4 Cu1 120.8(3) . 1_556 ?
C37 N4 Cu1 122.1(3) . 1_556 ?
O1 C1 O2 124.6(4) . . ?
O1 C1 C2 115.9(4) . . ?
O2 C1 C2 119.5(4) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 119.7(4) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C9 120.3(4) . . ?
C5 C4 C9 120.0(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 C8 118.7(4) . . ?
C5 C6 C8 122.5(4) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3 128.8(4) . . ?
O4 C8 C6 117.1(4) . . ?
O3 C8 C6 114.1(4) . . ?
N1 C9 C4 112.5(3) . . ?
N1 C9 H9A 109.1 . . ?
C4 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C4 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C11 120.8(4) . . ?
N1 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 116.5(4) . . ?
C11 C12 C15 123.7(4) . . ?
C13 C12 C15 119.7(4) . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C14 C13 121.0(4) . . ?
N1 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C19 C15 C16 117.1(4) . . ?
C19 C15 C12 122.4(4) . . ?
C16 C15 C12 120.5(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N2 C17 C16 123.2(4) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N2 C18 C19 121.7(5) . . ?
N2 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C15 C19 C18 121.4(4) . . ?
C15 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O6 C20 O5 122.7(5) . . ?
O6 C20 C21 119.5(4) . . ?
O5 C20 C21 117.8(4) . . ?
C26 C21 C22 118.9(5) . . ?
C26 C21 C20 119.2(4) . . ?
C22 C21 C20 121.9(4) . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 C28 121.2(4) . . ?
C24 C23 C28 120.0(4) . . ?
C23 C24 C25 121.1(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 C27 117.6(7) . . ?
C24 C25 C27 123.2(7) . . ?
C26 C25 C27A 133.1(11) . . ?
C24 C25 C27A 106.9(11) . . ?
C27 C25 C27A 23.2(13) . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O8 C27 O7 127.7(8) . . ?
O8 C27 C25 119.7(10) . . ?
O7 C27 C25 112.2(9) . . ?
O8A C27A O7A 127(3) . . ?
O8A C27A C25 105(3) . . ?
O7A C27A C25 126(3) . . ?
N3 C28 C23 114.2(4) . . ?
N3 C28 H28A 108.7 . . ?
C23 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
C23 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 N3 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
N3 C29 H29 119.6 . . ?
C29 C30 C31 121.8(5) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C30 114.6(5) . . ?
C32 C31 C34 124.8(5) . . ?
C30 C31 C34 120.5(4) . . ?
C33 C32 C31 123.1(5) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
N3 C33 C32 120.3(5) . . ?
N3 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C38 116.3(4) . . ?
C35 C34 C31 122.1(5) . . ?
C38 C34 C31 121.5(4) . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
N4 C36 C35 123.6(4) . . ?
N4 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N4 C37 C38 123.4(4) . . ?
N4 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C34 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C34 C38 H38 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.102


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.499 -0.012 0.622 2009 697 ' '
_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_Cpx4
_database_code_depnum_ccdc_archive 'CCDC 1420150'

_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H26 Cu N4 O8), C38 H26 Cu N4 O9'
_chemical_formula_sum            'C114 H78 Cu3 N12 O25'
_chemical_formula_weight         2206.50

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0094(10)
_cell_length_b                   13.6583(13)
_cell_length_c                   29.581(3)
_cell_angle_alpha                82.577(2)
_cell_angle_beta                 86.380(2)
_cell_angle_gamma                82.999(2)
_cell_volume                     3578.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.20

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1133
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      123(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 ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15720
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.69
_diffrn_reflns_theta_max         27.10
_reflns_number_total             15720
_reflns_number_gt                11319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.1226P)²+1.1730P] 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         15720
_refine_ls_number_parameters     682
_refine_ls_number_restraints     983
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.128
_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 -1.00199(5) 2.41279(3) -0.649584(14) 0.01354(13) Uani 1 1 d U . .
O1 O -1.1469(3) 3.37002(17) -0.68974(8) 0.0209(5) Uani 1 1 d U . .
O2 O -0.9435(3) 3.3223(2) -0.73057(10) 0.0339(7) Uani 1 1 d U . .
O3 O -1.5458(3) 3.5131(2) -0.80283(10) 0.0321(7) Uani 1 1 d U . .
O4 O -1.6398(4) 3.3967(3) -0.83474(13) 0.0525(10) Uani 1 1 d U . .
O5 O -0.1363(3) 1.5605(2) -0.55568(10) 0.0314(7) Uani 1 1 d U . .
O6 O -0.1721(3) 1.43861(17) -0.59653(8) 0.0171(5) Uani 1 1 d U . .
O7 O -0.8557(3) 1.45696(17) -0.61242(8) 0.0181(5) Uani 1 1 d U . .
O8 O -0.6537(3) 1.42247(18) -0.65757(8) 0.0203(5) Uani 1 1 d U . .
N1 N -1.1679(4) 3.0231(2) -0.81012(9) 0.0178(6) Uani 1 1 d U . .
N2 N -1.0362(4) 2.5507(2) -0.68330(10) 0.0184(6) Uani 1 1 d U . .
N3 N -0.9463(3) 2.27037(19) -0.62505(9) 0.0141(6) Uani 1 1 d U . .
N4 N -0.7365(3) 1.78224(19) -0.52465(10) 0.0148(6) Uani 1 1 d U . .
C1 C -1.1822(4) 3.3091(2) -0.75861(12) 0.0177(7) Uani 1 1 d U . .
C2 C -1.3111(4) 3.3733(2) -0.76885(11) 0.0167(7) Uani 1 1 d U . .
H2 H -1.3354 3.4301 -0.7532 0.020 Uiso 1 1 calc R . .
C3 C -1.4041(4) 3.3552(2) -0.80147(12) 0.0185(7) Uani 1 1 d U . .
C4 C -1.3686(4) 3.2697(2) -0.82367(11) 0.0159(7) Uani 1 1 d U . .
H4 H -1.4340 3.2552 -0.8453 0.019 Uiso 1 1 calc R . .
C5 C -1.2396(4) 3.2067(2) -0.81441(11) 0.0159(7) Uani 1 1 d U . .
C6 C -1.1445(4) 3.2264(2) -0.78266(12) 0.0182(7) Uani 1 1 d U . .
H6 H -1.0540 3.1842 -0.7771 0.022 Uiso 1 1 calc R . .
C7 C -1.0812(4) 3.3339(2) -0.72436(12) 0.0190(7) Uani 1 1 d U . .
C8 C -1.5399(4) 3.4287(3) -0.81449(13) 0.0236(8) Uani 1 1 d U . .
C9 C -1.1996(5) 3.1183(2) -0.84103(12) 0.0207(8) Uani 1 1 d U . .
H9A H -1.2834 3.1128 -0.8603 0.025 Uiso 1 1 calc R . .
H9B H -1.1103 3.1295 -0.8615 0.025 Uiso 1 1 calc R . .
C10 C -1.2736(6) 2.9932(3) -0.77802(17) 0.0448(13) Uani 1 1 d U . .
H10 H -1.3650 3.0347 -0.7742 0.054 Uiso 1 1 calc R . .
C11 C -1.2490(6) 2.9037(3) -0.75119(16) 0.0457(14) Uani 1 1 d U . .
H11 H -1.3233 2.8836 -0.7289 0.055 Uiso 1 1 calc R . .
C12 C -1.1157(5) 2.8420(2) -0.75645(12) 0.0218(8) Uani 1 1 d U . .
C13 C -1.0104(5) 2.8746(3) -0.78947(17) 0.0340(10) Uani 1 1 d U . .
H13 H -0.9175 2.8350 -0.7936 0.041 Uiso 1 1 calc R . .
C14 C -1.0407(4) 2.9649(3) -0.81634(15) 0.0281(9) Uani 1 1 d U . .
H14 H -0.9695 2.9855 -0.8396 0.034 Uiso 1 1 calc R . .
C15 C -1.0882(4) 2.7428(2) -0.72931(12) 0.0202(7) Uani 1 1 d U . .
C16 C -1.2062(5) 2.6926(3) -0.70951(13) 0.0237(8) Uani 1 1 d U . .
H16 H -1.3064 2.7236 -0.7108 0.028 Uiso 1 1 calc R . .
C17 C -1.1749(4) 2.5964(2) -0.68780(12) 0.0206(8) Uani 1 1 d U . .
H17 H -1.2563 2.5615 -0.6756 0.025 Uiso 1 1 calc R . .
C18 C -0.9238(5) 2.5999(3) -0.70208(14) 0.0254(8) Uani 1 1 d U . .
H18 H -0.8245 2.5677 -0.6996 0.030 Uiso 1 1 calc R . .
C19 C -0.9440(5) 2.6956(3) -0.72505(13) 0.0242(8) Uani 1 1 d U . .
H19 H -0.8605 2.7280 -0.7376 0.029 Uiso 1 1 calc R . .
C20 C -1.0430(4) 2.2220(2) -0.59688(12) 0.0163(7) Uani 1 1 d U . .
H20 H -1.1387 2.2556 -0.5899 0.020 Uiso 1 1 calc R . .
C21 C -1.0072(4) 2.1229(2) -0.57728(12) 0.0169(7) Uani 1 1 d U . .
H21 H -1.0778 2.0900 -0.5576 0.020 Uiso 1 1 calc R . .
C22 C -0.8674(4) 2.0746(2) -0.58731(11) 0.0125(6) Uani 1 1 d U . .
C23 C -0.7696(4) 2.1244(2) -0.61784(12) 0.0159(7) Uani 1 1 d U . .
H23 H -0.6741 2.0923 -0.6261 0.019 Uiso 1 1 calc R . .
C24 C -0.8141(4) 2.2218(2) -0.63596(12) 0.0171(7) Uani 1 1 d U . .
H24 H -0.7474 2.2552 -0.6570 0.021 Uiso 1 1 calc R . .
C25 C -0.8211(4) 1.9724(2) -0.56554(11) 0.0134(6) Uani 1 1 d U . .
C26 C -0.9271(4) 1.9068(2) -0.55094(12) 0.0179(7) Uani 1 1 d U . .
H26 H -1.0305 1.9277 -0.5549 0.021 Uiso 1 1 calc R . .
C27 C -0.8812(4) 1.8113(2) -0.53071(12) 0.0168(7) Uani 1 1 d U . .
H27 H -0.9532 1.7666 -0.5212 0.020 Uiso 1 1 calc R . .
C28 C -0.6314(4) 1.8441(2) -0.53844(13) 0.0186(7) Uani 1 1 d U . .
H28 H -0.5288 1.8214 -0.5340 0.022 Uiso 1 1 calc R . .
C29 C -0.6712(4) 1.9390(2) -0.55876(13) 0.0194(7) Uani 1 1 d U . .
H29 H -0.5966 1.9819 -0.5682 0.023 Uiso 1 1 calc R . .
C30 C -0.6891(4) 1.6802(2) -0.50169(12) 0.0180(7) Uani 1 1 d U . .
H30A H -0.7779 1.6508 -0.4870 0.022 Uiso 1 1 calc R . .
H30B H -0.6194 1.6843 -0.4776 0.022 Uiso 1 1 calc R . .
C31 C -0.6125(4) 1.6137(2) -0.53586(12) 0.0156(7) Uani 1 1 d U . .
C32 C -0.6975(4) 1.5668(2) -0.56181(12) 0.0170(7) Uani 1 1 d U . .
H32 H -0.8037 1.5760 -0.5582 0.020 Uiso 1 1 calc R . .
C33 C -0.6277(4) 1.5055(2) -0.59349(12) 0.0140(6) Uani 1 1 d U . .
C34 C -0.4734(4) 1.4893(2) -0.59667(11) 0.0142(6) Uani 1 1 d U . .
H34 H -0.4255 1.4466 -0.6174 0.017 Uiso 1 1 calc R . .
C35 C -0.3871(4) 1.5345(2) -0.56999(11) 0.0137(6) Uani 1 1 d U . .
C36 C -0.4566(4) 1.5985(2) -0.54012(11) 0.0147(6) Uani 1 1 d U . .
H36 H -0.3981 1.6318 -0.5227 0.018 Uiso 1 1 calc R . .
C37 C -0.2184(4) 1.5094(2) -0.57479(11) 0.0138(6) Uani 1 1 d U . .
C38 C -0.7176(4) 1.4565(2) -0.62362(11) 0.0147(7) Uani 1 1 d U . .
Cu2 Cu 0.08074(9) 0.97873(6) 0.02141(3) 0.01295(18) Uani 0.50 1 d PU A -1
O1W O 0.2929(5) 0.9388(3) 0.05497(15) 0.01295(18) Uani 0.50 1 d PU A -1
O9 O -0.2059(6) 1.9576(4) 0.0281(2) 0.0258(4) Uani 0.50 1 d PDU . -1
O10 O -0.0126(6) 1.9083(5) 0.0749(2) 0.0258(4) Uani 0.50 1 d PDU . -1
O11 O -0.6540(6) 1.9723(4) 0.14208(18) 0.0258(4) Uani 0.50 1 d PDU . -1
O12 O -0.6342(6) 1.8810(4) 0.20821(17) 0.0258(4) Uani 0.50 1 d PDU . -1
O13 O 0.6967(6) 0.0802(4) -0.14823(18) 0.0258(4) Uani 0.50 1 d PDU B -1
O14 O 0.6750(6) 0.2060(4) -0.20512(17) 0.0258(4) Uani 0.50 1 d PDU B -1
O15 O 0.2350(6) 0.0278(4) -0.0462(2) 0.0258(4) Uani 0.50 1 d PDU C -1
O16 O 0.0027(6) 0.1061(5) -0.0613(2) 0.0258(4) Uani 0.50 1 d PDU C -1
C39 C -0.4390(6) 1.8533(4) 0.14966(19) 0.0163(15) Uani 0.50 1 d PGU . -1
C40 C -0.3595(7) 1.8992(4) 0.11277(18) 0.0195(17) Uani 0.50 1 d PGU . -1
H40 H -0.4008 1.9606 0.0970 0.023 Uiso 0.50 1 calc PR . -1
C41 C -0.2194(7) 1.8554(6) 0.0989(2) 0.0169(16) Uani 0.50 1 d PGU . -1
C42 C -0.1590(7) 1.7656(6) 0.1219(3) 0.025(2) Uani 0.50 1 d PGU A -1
H42 H -0.0633 1.7357 0.1124 0.030 Uiso 0.50 1 calc PR . -1
C43 C -0.2385(8) 1.7197(4) 0.1588(3) 0.0220(19) Uani 0.50 1 d PGU A -1
C44 C -0.3785(7) 1.7636(4) 0.1727(2) 0.0193(16) Uani 0.50 1 d PGU A -1
H44 H -0.4329 1.7322 0.1979 0.023 Uiso 0.50 1 calc PR . -1
C45 C -0.1341(8) 1.9035(6) 0.0588(3) 0.0258(4) Uani 0.50 1 d PDU . -1
C46 C -0.5854(8) 1.9034(5) 0.1675(2) 0.0258(4) Uani 0.50 1 d PDU . -1
C47 C -0.1678(17) 1.6227(7) 0.1860(5) 0.020(2) Uani 0.50 1 d PU A -1
H47A H -0.0773 1.6356 0.2006 0.024 Uiso 0.50 1 calc PR A -1
H47B H -0.2399 1.5988 0.2104 0.024 Uiso 0.50 1 calc PR A -1
C48 C 0.0057(7) 1.4834(4) 0.1622(2) 0.0194(10) Uani 0.50 1 d PGU A -1
H48 H 0.0715 1.4962 0.1841 0.023 Uiso 0.50 1 calc PR A -1
C49 C 0.0420(6) 1.4028(4) 0.1377(2) 0.0194(10) Uani 0.50 1 d PGDU A -1
H49 H 0.1326 1.3604 0.1429 0.023 Uiso 0.50 1 calc PR A -1
C50 C -0.0542(6) 1.3842(3) 0.10574(19) 0.0194(10) Uani 0.50 1 d PGDU A -1
C51 C -0.1868(6) 1.4462(4) 0.0982(3) 0.0194(10) Uani 0.50 1 d PGDU A -1
H51 H -0.2526 1.4335 0.0763 0.023 Uiso 0.50 1 calc PR A -1
C52 C -0.2231(7) 1.5269(5) 0.1227(3) 0.0194(10) Uani 0.50 1 d PGU A -1
H52 H -0.3137 1.5693 0.1175 0.023 Uiso 0.50 1 calc PR A -1
N5 N -0.1269(8) 1.5455(5) 0.1547(3) 0.0194(10) Uani 0.50 1 d PGU A -1
C53 C -0.0201(5) 1.2913(3) 0.08207(17) 0.0205(6) Uani 0.50 1 d PGDU A -1
C54 C 0.1179(4) 1.2341(3) 0.08707(16) 0.0205(6) Uani 0.50 1 d PGDU A -1
H54 H 0.1935 1.2565 0.1028 0.025 Uiso 0.50 1 calc PR A -1
C55 C 0.1452(4) 1.1443(3) 0.06901(16) 0.0205(6) Uani 0.50 1 d PGU A -1
H55 H 0.2395 1.1052 0.0724 0.025 Uiso 0.50 1 calc PR A -1
N6 N 0.0346(5) 1.1115(2) 0.04597(15) 0.0205(6) Uani 0.50 1 d PGU A -1
C56 C -0.1034(4) 1.1686(3) 0.04098(16) 0.0205(6) Uani 0.50 1 d PGU A -1
H56 H -0.1790 1.1462 0.0252 0.025 Uiso 0.50 1 calc PR A -1
C57 C -0.1307(4) 1.2585(3) 0.05903(17) 0.0205(6) Uani 0.50 1 d PGDU A -1
H57 H -0.2250 1.2975 0.0556 0.025 Uiso 0.50 1 calc PR A -1
N7 N 0.0830(4) 0.8622(2) -0.01468(13) 0.0128(10) Uani 0.50 1 d PGU A -1
C58 C 0.2215(3) 0.8161(3) -0.02849(15) 0.0200(14) Uani 0.50 1 d PGU A -1
H58 H 0.3108 0.8388 -0.0206 0.024 Uiso 0.50 1 calc PR A -1
C59 C 0.2294(3) 0.7366(3) -0.05386(16) 0.0189(14) Uani 0.50 1 d PGDU A -1
H59 H 0.3241 0.7050 -0.0633 0.023 Uiso 0.50 1 calc PR A -1
C60 C 0.0987(4) 0.7032(3) -0.06543(15) 0.0145(13) Uani 0.50 1 d PGDU A -1
C61 C -0.0398(3) 0.7494(3) -0.05163(16) 0.0246(16) Uani 0.50 1 d PGDU A -1
H61 H -0.1291 0.7266 -0.0595 0.029 Uiso 0.50 1 calc PR A -1
C62 C -0.0477(3) 0.8289(3) -0.02625(15) 0.0147(13) Uani 0.50 1 d PGU A -1
H62 H -0.1423 0.8604 -0.0168 0.018 Uiso 0.50 1 calc PR A -1
C63 C 0.1083(5) 0.6180(3) -0.09367(17) 0.0168(15) Uani 0.50 1 d PGDU A -1
C64 C 0.2344(6) 0.5482(4) -0.0931(2) 0.0213(17) Uani 0.50 1 d PGDU A -1
H64 H 0.3115 0.5509 -0.0730 0.026 Uiso 0.50 1 calc PR A -1
C65 C 0.2475(7) 0.4745(5) -0.1218(3) 0.0228(18) Uani 0.50 1 d PGU A -1
H65 H 0.3337 0.4269 -0.1214 0.027 Uiso 0.50 1 calc PR A -1
N8 N 0.1346(8) 0.4706(5) -0.1513(2) 0.0120(8) Uani 0.50 1 d PGU A -1
C66 C 0.0085(7) 0.5403(4) -0.1519(2) 0.0215(16) Uani 0.50 1 d PGU A -1
H66 H -0.0687 0.5376 -0.1720 0.026 Uiso 0.50 1 calc PR A -1
C67 C -0.0047(5) 0.6140(3) -0.12308(19) 0.0204(16) Uani 0.50 1 d PGDU A -1
H67 H -0.0908 0.6617 -0.1235 0.025 Uiso 0.50 1 calc PR A -1
C68 C 0.1602(18) 0.3972(9) -0.1833(5) 0.0120(8) Uani 0.50 1 d PU A -1
H68A H 0.2221 0.4240 -0.2098 0.014 Uiso 0.50 1 calc PR A -1
H68B H 0.0626 0.3875 -0.1947 0.014 Uiso 0.50 1 calc PR A -1
C69 C 0.2359(8) 0.2978(5) -0.1641(3) 0.0120(8) Uani 0.50 1 d PGU A -1
C70 C 0.3852(8) 0.2711(4) -0.1766(2) 0.0120(8) Uani 0.50 1 d PGU A -1
H70 H 0.4360 0.3133 -0.1989 0.014 Uiso 0.50 1 calc PR A -1
C71 C 0.4603(6) 0.1828(4) -0.1566(2) 0.0120(8) Uani 0.50 1 d PGU A -1
C72 C 0.3860(7) 0.1211(4) -0.1240(2) 0.0120(8) Uani 0.50 1 d PGU A -1
H72 H 0.4373 0.0607 -0.1103 0.014 Uiso 0.50 1 calc PR A -1
C73 C 0.2367(8) 0.1477(5) -0.1115(2) 0.0120(8) Uani 0.50 1 d PGU A -1
C74 C 0.1617(7) 0.2361(6) -0.1315(3) 0.0120(8) Uani 0.50 1 d PGU A -1
H74 H 0.0596 0.2543 -0.1229 0.014 Uiso 0.50 1 calc PR A -1
C75 C 0.6226(8) 0.1530(5) -0.1710(2) 0.0258(4) Uani 0.50 1 d PDU . .
C76 C 0.1475(7) 0.0855(6) -0.0724(3) 0.0258(4) Uani 0.50 1 d PDU . .


_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 O7 1.964(2) 1_565 ?
Cu1 N3 2.002(3) . ?
Cu1 O1 2.005(3) 1_545 ?
Cu1 N2 2.012(3) . ?
Cu1 O6 2.155(2) 1_465 ?
O1 C7 1.275(4) . ?
O1 Cu1 2.005(3) 1_565 ?
O2 C7 1.237(5) . ?
O3 C8 1.239(5) . ?
O4 C8 1.263(5) . ?
O5 C37 1.279(4) . ?
O6 C37 1.246(4) . ?
O6 Cu1 2.155(2) 1_645 ?
O7 C38 1.266(4) . ?
O7 Cu1 1.964(2) 1_545 ?
O8 C38 1.240(4) . ?
N1 C14 1.330(5) . ?
N1 C10 1.362(5) . ?
N1 C9 1.498(4) . ?
N2 C17 1.333(5) . ?
N2 C18 1.336(5) . ?
N3 C24 1.333(4) . ?
N3 C20 1.341(5) . ?
N4 C27 1.332(4) . ?
N4 C28 1.354(4) . ?
N4 C30 1.495(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.408(5) . ?
C1 C7 1.500(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(5) . ?
C3 C8 1.521(5) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 C9 1.520(5) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 C15 1.485(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.383(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.409(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(5) . ?
C22 C25 1.483(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.390(5) . ?
C25 C26 1.399(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.382(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.405(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(5) . ?
C33 C38 1.509(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C37 1.518(5) . ?
C36 H36 0.9500 . ?
Cu2 N7 2.025(3) . ?
Cu2 N6 2.027(3) . ?
Cu2 O1W 2.187(5) . ?
O9 C45 1.254(6) . ?
O9 C76 1.467(10) 2_575 ?
O10 C76 1.214(10) 2_575 ?
O10 C45 1.233(6) . ?
O11 C46 1.252(6) . ?
O11 C75 1.809(8) 2_575 ?
O12 C75 1.243(9) 2_575 ?
O12 C46 1.268(6) . ?
O13 C75 1.268(6) . ?
O14 C75 1.266(6) . ?
O15 C76 1.269(6) . ?
O16 C76 1.331(6) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 C46 1.507(8) . ?
C39 C75 1.740(9) 2_575 ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C76 1.258(10) 2_575 ?
C41 C42 1.3900 . ?
C41 C45 1.494(10) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 C47 1.547(12) . ?
C44 H44 0.9500 . ?
C45 C76 0.452(10) 2_575 ?
C46 C75 0.868(9) 2_575 ?
C47 N5 1.491(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.3900 . ?
C48 N5 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 C53 1.518(4) . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 N5 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C57 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 N6 1.3900 . ?
C55 H55 0.9500 . ?
N6 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
N7 C58 1.3900 . ?
N7 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C63 1.510(4) . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C67 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 N8 1.3900 . ?
C65 H65 0.9500 . ?
N8 C66 1.3900 . ?
N8 C68 1.456(12) . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.502(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 C75 1.519(9) . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C76 1.580(9) . ?
C74 H74 0.9500 . ?
C75 C46 0.868(9) 2_575 ?
C75 O12 1.243(9) 2_575 ?
C75 C39 1.740(9) 2_575 ?
C75 O11 1.809(8) 2_575 ?
C76 O10 1.214(9) 2_575 ?
C76 C41 1.26(10) 2_575 ?
C76 O9 1.467(10) 2_575 ?

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
O7 Cu1 N3 91.66(11) 1_565 . ?
O7 Cu1 O1 177.73(11) 1_565 1_545 ?
N3 Cu1 O1 89.44(11) . 1_545 ?
O7 Cu1 N2 90.02(11) 1_565 . ?
N3 Cu1 N2 170.53(12) . . ?
O1 Cu1 N2 88.57(11) 1_545 . ?
O7 Cu1 O6 89.21(10) 1_565 1_465 ?
N3 Cu1 O6 94.17(10) . 1_465 ?
O1 Cu1 O6 92.70(10) 1_545 1_465 ?
N2 Cu1 O6 95.18(11) . 1_465 ?
C7 O1 Cu1 112.1(2) . 1_565 ?
C37 O6 Cu1 135.4(2) . 1_645 ?
C38 O7 Cu1 124.1(2) . 1_545 ?
C14 N1 C10 120.3(3) . . ?
C14 N1 C9 119.6(3) . . ?
C10 N1 C9 120.0(3) . . ?
C17 N2 C18 117.4(3) . . ?
C17 N2 Cu1 120.2(2) . . ?
C18 N2 Cu1 122.4(2) . . ?
C24 N3 C20 118.7(3) . . ?
C24 N3 Cu1 121.5(2) . . ?
C20 N3 Cu1 119.8(2) . . ?
C27 N4 C28 121.1(3) . . ?
C27 N4 C30 119.6(3) . . ?
C28 N4 C30 119.3(3) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 C7 118.9(3) . . ?
C6 C1 C7 121.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C8 120.5(3) . . ?
C4 C3 C8 120.4(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C9 119.3(3) . . ?
C6 C5 C9 120.4(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O2 C7 O1 123.1(3) . . ?
O2 C7 C1 121.3(3) . . ?
O1 C7 C1 115.6(3) . . ?
O3 C8 O4 125.7(4) . . ?
O3 C8 C3 117.6(3) . . ?
O4 C8 C3 116.6(3) . . ?
N1 C9 C5 111.9(3) . . ?
N1 C9 H9A 109.2 . . ?
C5 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C5 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 120.4(4) . . ?
N1 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C15 120.5(3) . . ?
C11 C12 C15 121.8(4) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 C13 121.1(4) . . ?
N1 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C19 C15 C16 118.2(3) . . ?
C19 C15 C12 120.5(3) . . ?
C16 C15 C12 121.2(3) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 123.2(4) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N2 C18 C19 123.6(4) . . ?
N2 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C15 118.7(4) . . ?
C18 C19 H19 120.7 . . ?
C15 C19 H19 120.7 . . ?
N3 C20 C21 122.1(3) . . ?
N3 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C25 120.8(3) . . ?
C23 C22 C25 120.5(3) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N3 C24 C23 122.8(3) . . ?
N3 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C29 C25 C26 118.0(3) . . ?
C29 C25 C22 121.0(3) . . ?
C26 C25 C22 121.0(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N4 C27 C26 120.2(3) . . ?
N4 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N4 C28 C29 120.8(3) . . ?
N4 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C25 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C25 C29 H29 120.1 . . ?
N4 C30 C31 111.0(3) . . ?
N4 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N4 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C36 120.1(3) . . ?
C32 C31 C30 119.9(3) . . ?
C36 C31 C30 119.9(3) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 C38 119.5(3) . . ?
C32 C33 C38 121.5(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 C37 117.2(3) . . ?
C36 C35 C37 123.1(3) . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
O6 C37 O5 125.5(3) . . ?
O6 C37 C35 116.4(3) . . ?
O5 C37 C35 118.1(3) . . ?
O8 C38 O7 125.5(3) . . ?
O8 C38 C33 118.7(3) . . ?
O7 C38 C33 115.8(3) . . ?
N7 Cu2 N6 164.51(17) . . ?
N7 Cu2 O1W 100.17(16) . . ?
N6 Cu2 O1W 94.79(17) . . ?
C45 O9 C76 16.9(5) . 2_575 ?
C76 O10 C45 21.3(5) 2_575 . ?
C46 O11 C75 25.5(4) . 2_575 ?
C75 O12 C46 40.4(5) 2_575 . ?
C40 C39 C44 120.0 . . ?
C40 C39 C46 120.8(4) . . ?
C44 C39 C46 119.0(4) . . ?
C40 C39 C75 140.1(4) . 2_575 ?
C44 C39 C75 96.7(4) . 2_575 ?
C46 C39 C75 29.9(4) . 2_575 ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C76 C41 C42 125.5(5) 2_575 . ?
C76 C41 C40 112.5(6) 2_575 . ?
C42 C41 C40 120.0 . . ?
C76 C41 C45 16.2(5) 2_575 . ?
C42 C41 C45 119.6(5) . . ?
C40 C41 C45 120.4(5) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 C47 120.0(7) . . ?
C44 C43 C47 119.9(6) . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C76 C45 O10 77.1(14) 2_575 . ?
C76 C45 O9 109.3(16) 2_575 . ?
O10 C45 O9 132.3(9) . . ?
C76 C45 C41 50.8(18) 2_575 . ?
O10 C45 C41 102.2(6) . . ?
O9 C45 C41 118.5(6) . . ?
C75 C46 O11 116.0(9) 2_575 . ?
C75 C46 O12 68.2(7) 2_575 . ?
O11 C46 O12 120.2(7) . . ?
C75 C46 C39 90.1(7) 2_575 . ?
O11 C46 C39 118.5(5) . . ?
O12 C46 C39 121.2(5) . . ?
N5 C47 C43 109.7(9) . . ?
N5 C47 H47A 109.7 . . ?
C43 C47 H47A 109.7 . . ?
N5 C47 H47B 109.7 . . ?
C43 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 N5 120.0 . . ?
C49 C48 H48 120.0 . . ?
N5 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C53 120.2(3) . . ?
C49 C50 C53 119.6(3) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N5 C52 C51 120.0 . . ?
N5 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 N5 C48 120.0 . . ?
C52 N5 C47 122.5(7) . . ?
C48 N5 C47 117.0(7) . . ?
C54 C53 C57 120.0 . . ?
C54 C53 C50 119.6(2) . . ?
C57 C53 C50 120.1(2) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
N6 C55 C54 120.0 . . ?
N6 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 N6 C56 120.0 . . ?
C55 N6 Cu2 117.9(2) . . ?
C56 N6 Cu2 122.1(2) . . ?
N6 C56 C57 120.0 . . ?
N6 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C53 120.0 . . ?
C56 C57 H57 120.0 . . ?
C53 C57 H57 120.0 . . ?
C58 N7 C62 120.0 . . ?
C58 N7 Cu2 117.67(19) . . ?
C62 N7 Cu2 122.32(19) . . ?
C59 C58 N7 120.0 . . ?
C59 C58 H58 120.0 . . ?
N7 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C63 120.4(2) . . ?
C59 C60 C63 119.6(2) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 N7 120.0 . . ?
C61 C62 H62 120.0 . . ?
N7 C62 H62 120.0 . . ?
C64 C63 C67 120.0 . . ?
C64 C63 C60 120.4(3) . . ?
C67 C63 C60 119.4(3) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
N8 C65 C64 120.0 . . ?
N8 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 N8 C66 120.0 . . ?
C65 N8 C68 117.5(7) . . ?
C66 N8 C68 122.3(7) . . ?
C67 C66 N8 120.0 . . ?
C67 C66 H66 120.0 . . ?
N8 C66 H66 120.0 . . ?
C66 C67 C63 120.0 . . ?
C66 C67 H67 120.0 . . ?
C63 C67 H67 120.0 . . ?
N8 C68 C69 114.8(10) . . ?
N8 C68 H68A 108.6 . . ?
C69 C68 H68A 108.6 . . ?
N8 C68 H68B 108.6 . . ?
C69 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C68 119.2(7) . . ?
C74 C69 C68 120.6(7) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C75 119.9(4) . . ?
C72 C71 C75 120.1(4) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C76 123.1(5) . . ?
C74 C73 C76 116.7(5) . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C46 C75 O12 71.4(7) 2_575 2_575 ?
C46 C75 O14 133.7(9) 2_575 . ?
O12 C75 O14 62.5(5) 2_575 . ?
C46 C75 O13 63.1(6) 2_575 . ?
O12 C75 O13 97.4(6) 2_575 . ?
O14 C75 O13 124.6(7) . . ?
C46 C75 C71 77.5(7) 2_575 . ?
O12 C75 C71 111.8(6) 2_575 . ?
O14 C75 C71 115.9(5) . . ?
O13 C75 C71 119.5(5) . . ?
C46 C75 C39 60.0(6) 2_575 2_575 ?
O12 C75 C39 107.2(6) 2_575 2_575 ?
O14 C75 C39 130.7(5) . 2_575 ?
O13 C75 C39 104.0(5) . 2_575 ?
C71 C75 C39 18.2(2) . 2_575 ?
C46 C75 O11 38.5(5) 2_575 2_575 ?
O12 C75 O11 89.4(5) 2_575 2_575 ?
O14 C75 O11 139.2(6) . 2_575 ?
O13 C75 O11 24.9(3) . 2_575 ?
C71 C75 O11 101.5(4) . 2_575 ?
C39 C75 O11 83.9(4) 2_575 2_575 ?
O10 C76 C41 119(5) 2_575 2_575 ?
O10 C76 O15 130.6(8) 2_575 . ?
C41 C76 O15 111(5) 2_575 . ?
O10 C76 O16 20.6(3) 2_575 . ?
C41 C76 O16 122(4) 2_575 . ?
O15 C76 O16 122.0(7) . . ?
O10 C76 O9 115.8(6) 2_575 2_575 ?
C41 C76 O9 120(5) 2_575 2_575 ?
O15 C76 O9 25.1(3) . 2_575 ?
O16 C76 O9 101.3(6) . 2_575 ?
O10 C76 C73 117.1(6) 2_575 . ?
C41 C76 C73 9(2) 2_575 . ?
O15 C76 C73 111.7(6) . . ?
O16 C76 C73 124.5(6) . . ?
O9 C76 C73 125.1(6) 2_575 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.757
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.108

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.023 0.500 0.000 413 192 ' '
2 -0.342 0.000 0.500 880 352 ' '
_platon_squeeze_details          
;
;

