# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cpx1

_audit_update_record             
;
2014-04-12 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H34 Cu3 N14 O14, 2(N O3)'
_chemical_formula_sum            'C48 H34 Cu3 N16 O20'
_chemical_formula_weight         1345.53

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                   10.0616(8)
_cell_length_b                   12.9846(11)
_cell_length_c                   13.0016(11)
_cell_angle_alpha                75.440(2)
_cell_angle_beta                 78.837(2)
_cell_angle_gamma                83.287(2)
_cell_volume                     1608.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.20

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             681
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            27731
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7372
_reflns_number_gt                6493
_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)+(0.1511P)²+4.2446P] 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         7372
_refine_ls_number_parameters     401
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2283
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.104
_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 -0.16556(4) 1.94731(3) -0.38313(4) 0.01873(18) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 0.0000 0.0321(2) Uani 1 2 d S . .
O1 O -0.0082(3) 1.9143(3) -0.3090(3) 0.0340(7) Uani 1 1 d . . .
O1W O 0.3059(5) 1.3948(4) 0.0705(4) 0.0583(11) Uani 1 1 d . . .
O2 O 0.1464(3) 2.0017(3) -0.4388(3) 0.0290(6) Uani 1 1 d . . .
O3 O 0.6302(3) 1.9505(2) -0.3714(3) 0.0256(6) Uani 1 1 d . . .
O4 O 0.6616(4) 1.9053(5) -0.2027(3) 0.0627(14) Uani 1 1 d . . .
O5 O 0.3841(4) 1.6362(3) -0.0202(2) 0.0333(7) Uani 1 1 d . . .
O6 O 0.2035(5) 1.5943(4) 0.1097(3) 0.0581(11) Uani 1 1 d . . .
N1 N -0.1493(4) 1.7951(3) -0.3975(3) 0.0288(8) Uani 1 1 d . A .
N2 N -0.1682(11) 1.4850(8) -0.4380(7) 0.034(3) Uani 0.50(2) 1 d PD A 1
N3 N -0.1351(12) 1.4127(8) -0.3636(7) 0.037(3) Uani 0.50(2) 1 d PD A 1
N2A N -0.1130(8) 1.4656(9) -0.3735(7) 0.032(3) Uani 0.50(2) 1 d PD A 2
N3A N -0.1969(12) 1.4332(10) -0.4141(12) 0.049(3) Uani 0.50(2) 1 d PD A 2
N4 N -0.1777(4) 1.1006(3) -0.3748(3) 0.0287(8) Uani 1 1 d . . .
N5 N 0.2609(4) 1.8323(3) -0.0988(3) 0.0267(7) Uani 1 1 d . . .
N6 N 0.5080(5) 1.5043(4) 0.1518(3) 0.0385(10) Uani 1 1 d . . .
N7 N 0.5094(7) 1.5405(5) 0.4757(7) 0.082(2) Uani 1 1 d . . .
C1 C -0.1069(8) 1.7169(4) -0.3175(6) 0.0617(19) Uani 1 1 d . . .
H1 H -0.0796 1.7352 -0.2587 0.074 Uiso 1 1 calc R . .
C2 C -0.1030(9) 1.6106(5) -0.3205(8) 0.0805(17) Uani 1 1 d . A .
H2 H -0.0737 1.5564 -0.2636 0.097 Uiso 1 1 calc R . .
C3 C -0.1407(9) 1.5835(5) -0.4045(8) 0.0805(17) Uani 1 1 d D . .
C4 C -0.1787(9) 1.6635(5) -0.4869(8) 0.0805(17) Uani 1 1 d . A .
H4 H -0.2018 1.6469 -0.5481 0.097 Uiso 1 1 calc R . .
C5 C -0.1831(7) 1.7683(5) -0.4802(6) 0.0551(16) Uani 1 1 d . . .
H5 H -0.2113 1.8231 -0.5370 0.066 Uiso 1 1 calc R A .
C6 C -0.1681(8) 1.3143(5) -0.3839(7) 0.068(2) Uani 1 1 d D . .
C7 C -0.1185(8) 1.2388(5) -0.3056(6) 0.061(2) Uani 1 1 d . A .
H7 H -0.0802 1.2588 -0.2528 0.074 Uiso 1 1 calc R . .
C8 C -0.1237(6) 1.1315(4) -0.3030(4) 0.0409(12) Uani 1 1 d . . .
H8 H -0.0877 1.0788 -0.2482 0.049 Uiso 1 1 calc R A .
C9 C -0.2306(7) 1.1753(4) -0.4507(6) 0.0584(18) Uani 1 1 d . . .
H9 H -0.2709 1.1539 -0.5015 0.070 Uiso 1 1 calc R A .
C10 C -0.2277(9) 1.2842(5) -0.4567(7) 0.073(2) Uani 1 1 d . A .
H10 H -0.2665 1.3363 -0.5104 0.088 Uiso 1 1 calc R . .
C11 C 0.2118(4) 1.9132(3) -0.2731(3) 0.0240(8) Uani 1 1 d . . .
C12 C 0.3476(4) 1.9341(3) -0.3090(3) 0.0224(8) Uani 1 1 d . . .
H12 H 0.3776 1.9692 -0.3820 0.027 Uiso 1 1 calc R . .
C13 C 0.4393(4) 1.9032(3) -0.2374(3) 0.0249(8) Uani 1 1 d . . .
C14 C 0.3930(4) 1.8529(4) -0.1313(4) 0.0286(9) Uani 1 1 d . . .
H14 H 0.4541 1.8328 -0.0812 0.034 Uiso 1 1 calc R . .
C15 C 0.1715(4) 1.8608(3) -0.1662(4) 0.0256(8) Uani 1 1 d . . .
H15 H 0.0793 1.8451 -0.1408 0.031 Uiso 1 1 calc R . .
C16 C 0.1087(4) 1.9462(3) -0.3476(4) 0.0243(8) Uani 1 1 d . . .
C17 C 0.5888(4) 1.9202(4) -0.2723(4) 0.0295(9) Uani 1 1 d . . .
C18 C 0.2160(5) 1.7729(4) 0.0137(4) 0.0360(10) Uani 1 1 d . . .
H18A H 0.1155 1.7757 0.0289 0.043 Uiso 1 1 calc R . .
H18B H 0.2460 1.8082 0.0636 0.043 Uiso 1 1 calc R . .
C19 C 0.2718(6) 1.6565(4) 0.0353(4) 0.0378(11) Uani 1 1 d . . .
C20 C 0.5229(7) 1.5964(6) 0.1766(4) 0.0512(15) Uani 1 1 d . . .
H20 H 0.5326 1.6595 0.1207 0.061 Uiso 1 1 calc R . .
C21 C 0.5247(8) 1.6018(8) 0.2817(6) 0.070(2) Uani 1 1 d . . .
H21 H 0.5354 1.6679 0.2970 0.084 Uiso 1 1 calc R . .
C22 C 0.5107(7) 1.5110(8) 0.3632(5) 0.071(2) Uani 1 1 d . . .
C23 C 0.4978(7) 1.4161(7) 0.3374(4) 0.062(2) Uani 1 1 d . . .
H23 H 0.4899 1.3520 0.3921 0.075 Uiso 1 1 calc R . .
C24 C 0.4962(6) 1.4148(5) 0.2300(4) 0.0487(14) Uani 1 1 d . . .
H24 H 0.4865 1.3495 0.2126 0.058 Uiso 1 1 calc R . .
N8A N 0.732(2) 1.8353(15) 0.2141(14) 0.130(4) Uani 0.50 1 d PD . .
O7A O 0.693(2) 1.8289(11) 0.1309(12) 0.130(4) Uani 0.50 1 d PD . .
O8A O 0.8450(19) 1.8492(12) 0.2211(13) 0.130(4) Uani 0.50 1 d PD . .
O9A O 0.631(2) 1.8370(11) 0.2938(13) 0.130(4) Uani 0.50 1 d PD . .
N8B N 0.161(3) 1.606(2) -0.210(2) 0.156(4) Uani 0.50 1 d PD . .
O7B O 0.214(2) 1.6939(18) -0.2674(17) 0.156(4) Uani 0.50 1 d PD . .
O8B O 0.193(2) 1.5401(18) -0.2680(18) 0.156(4) Uani 0.50 1 d PD . .
O9B O 0.094(2) 1.6160(19) -0.1213(17) 0.156(4) Uani 0.50 1 d PD . .


_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 1.960(3) . ?
Cu1 N4 2.008(3) 1_565 ?
Cu1 N1 2.016(3) . ?
Cu1 O3 2.027(3) 1_455 ?
Cu1 O2 2.219(3) 2_594 ?
Cu2 O5 1.990(3) 2_685 ?
Cu2 O5 1.990(3) . ?
Cu2 N6 2.006(3) 2_685 ?
Cu2 N6 2.006(3) . ?
Cu2 O1W 2.413(4) 2_685 ?
Cu2 O1W 2.413(4) . ?
O1 C16 1.261(5) . ?
O2 C16 1.236(5) . ?
O2 Cu1 2.219(3) 2_594 ?
O3 C17 1.251(6) . ?
O3 Cu1 2.027(3) 1_655 ?
O4 C17 1.236(6) . ?
O5 C19 1.256(6) . ?
O6 C19 1.241(6) . ?
N1 C5 1.322(8) . ?
N1 C1 1.355(8) . ?
N2 N3 1.234(13) . ?
N2 C3 1.520(11) . ?
N3 C6 1.454(11) . ?
N2A N3A 1.239(14) . ?
N2A C3 1.489(11) . ?
N3A C6 1.502(12) . ?
N4 C8 1.328(6) . ?
N4 C9 1.341(7) . ?
N4 Cu1 2.008(3) 1_545 ?
N5 C15 1.334(5) . ?
N5 C14 1.350(5) . ?
N5 C18 1.483(6) . ?
N6 C24 1.338(7) . ?
N6 C20 1.345(8) . ?
N7 N7 1.099(12) 2_686 ?
N7 C22 1.600(11) . ?
C1 C2 1.388(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(14) . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.352(12) . ?
C6 C10 1.366(12) . ?
C7 C8 1.392(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.399(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C15 1.389(6) . ?
C11 C12 1.391(5) . ?
C11 C16 1.507(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 C17 1.511(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C18 C19 1.525(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(12) . ?
C23 C24 1.404(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N8A O8A 1.191(16) . ?
N8A O7A 1.248(15) . ?
N8A O9A 1.308(16) . ?
N8B O9B 1.239(17) . ?
N8B O8B 1.261(17) . ?
N8B O7B 1.305(17) . ?

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 N4 91.29(15) . 1_565 ?
O1 Cu1 N1 89.03(16) . . ?
N4 Cu1 N1 177.72(16) 1_565 . ?
O1 Cu1 O3 147.63(14) . 1_455 ?
N4 Cu1 O3 91.36(13) 1_565 1_455 ?
N1 Cu1 O3 89.57(13) . 1_455 ?
O1 Cu1 O2 122.87(13) . 2_594 ?
N4 Cu1 O2 90.02(15) 1_565 2_594 ?
N1 Cu1 O2 87.91(15) . 2_594 ?
O3 Cu1 O2 89.38(12) 1_455 2_594 ?
O5 Cu2 O5 180.000(1) 2_685 . ?
O5 Cu2 N6 91.17(16) 2_685 2_685 ?
O5 Cu2 N6 88.83(16) . 2_685 ?
O5 Cu2 N6 88.83(16) 2_685 . ?
O5 Cu2 N6 91.17(16) . . ?
N6 Cu2 N6 180.000(1) 2_685 . ?
O5 Cu2 O1W 92.44(16) 2_685 2_685 ?
O5 Cu2 O1W 87.56(16) . 2_685 ?
N6 Cu2 O1W 88.21(18) 2_685 2_685 ?
N6 Cu2 O1W 91.79(18) . 2_685 ?
O5 Cu2 O1W 87.56(16) 2_685 . ?
O5 Cu2 O1W 92.44(16) . . ?
N6 Cu2 O1W 91.79(18) 2_685 . ?
N6 Cu2 O1W 88.21(18) . . ?
O1W Cu2 O1W 180.000(1) 2_685 . ?
C16 O1 Cu1 125.6(3) . . ?
C16 O2 Cu1 156.2(3) . 2_594 ?
C17 O3 Cu1 103.7(3) . 1_655 ?
C19 O5 Cu2 127.6(3) . . ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Cu1 122.6(4) . . ?
C1 N1 Cu1 118.7(4) . . ?
N3 N2 C3 101.7(9) . . ?
N2 N3 C6 106.0(10) . . ?
N3A N2A C3 102.5(9) . . ?
N2A N3A C6 102.6(11) . . ?
C8 N4 C9 118.7(4) . . ?
C8 N4 Cu1 122.2(4) . 1_545 ?
C9 N4 Cu1 118.8(3) . 1_545 ?
C15 N5 C14 121.7(4) . . ?
C15 N5 C18 119.4(4) . . ?
C14 N5 C18 118.8(4) . . ?
C24 N6 C20 119.4(4) . . ?
C24 N6 Cu2 119.6(4) . . ?
C20 N6 Cu2 121.0(4) . . ?
N7 N7 C22 94.4(10) 2_686 . ?
N1 C1 C2 120.6(8) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 N2 139.9(8) . . ?
C4 C3 N2 101.4(8) . . ?
C2 C3 N2A 99.8(8) . . ?
C4 C3 N2A 141.4(9) . . ?
N2 C3 N2A 41.1(5) . . ?
C3 C4 C5 119.4(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C10 119.5(5) . . ?
C7 C6 N3 102.6(8) . . ?
C10 C6 N3 137.8(8) . . ?
C7 C6 N3A 139.2(8) . . ?
C10 C6 N3A 100.7(8) . . ?
N3 C6 N3A 37.8(5) . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N4 C8 C7 121.9(6) . . ?
N4 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N4 C9 C10 121.6(6) . . ?
N4 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C6 C10 C9 118.8(7) . . ?
C6 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C15 C11 C12 118.7(4) . . ?
C15 C11 C16 119.9(3) . . ?
C12 C11 C16 121.4(4) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 C17 118.7(4) . . ?
C12 C13 C17 122.1(4) . . ?
N5 C14 C13 120.1(4) . . ?
N5 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N5 C15 C11 120.7(4) . . ?
N5 C15 H15 119.7 . . ?
C11 C15 H15 119.7 . . ?
O2 C16 O1 126.9(4) . . ?
O2 C16 C11 117.5(3) . . ?
O1 C16 C11 115.6(4) . . ?
O4 C17 O3 124.3(4) . . ?
O4 C17 C13 119.0(4) . . ?
O3 C17 C13 116.7(4) . . ?
N5 C18 C19 112.8(4) . . ?
N5 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O6 C19 O5 127.8(5) . . ?
O6 C19 C18 115.6(5) . . ?
O5 C19 C18 116.4(4) . . ?
N6 C20 C21 122.0(7) . . ?
N6 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 N7 109.2(7) . . ?
C23 C22 N7 132.3(7) . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N6 C24 C23 120.8(6) . . ?
N6 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O8A N8A O7A 126(2) . . ?
O8A N8A O9A 121.7(16) . . ?
O7A N8A O9A 111.5(18) . . ?
O9B N8B O8B 142(3) . . ?
O9B N8B O7B 113(2) . . ?
O8B N8B O7B 105(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 O1 C16 -69.3(4) 1_565 . . . ?
N1 Cu1 O1 C16 108.4(4) . . . . ?
O3 Cu1 O1 C16 -163.9(3) 1_455 . . . ?
O2 Cu1 O1 C16 21.5(4) 2_594 . . . ?
O5 Cu2 O5 C19 18(100) 2_685 . . . ?
N6 Cu2 O5 C19 123.3(4) 2_685 . . . ?
N6 Cu2 O5 C19 -56.7(4) . . . . ?
O1W Cu2 O5 C19 -148.5(4) 2_685 . . . ?
O1W Cu2 O5 C19 31.5(4) . . . . ?
O1 Cu1 N1 C5 -148.1(5) . . . . ?
N4 Cu1 N1 C5 -50(4) 1_565 . . . ?
O3 Cu1 N1 C5 64.2(4) 1_455 . . . ?
O2 Cu1 N1 C5 -25.2(4) 2_594 . . . ?
O1 Cu1 N1 C1 34.3(5) . . . . ?
N4 Cu1 N1 C1 132(4) 1_565 . . . ?
O3 Cu1 N1 C1 -113.3(4) 1_455 . . . ?
O2 Cu1 N1 C1 157.3(4) 2_594 . . . ?
C3 N2 N3 C6 175.6(7) . . . . ?
C3 N2A N3A C6 179.4(7) . . . . ?
O5 Cu2 N6 C24 -42.1(5) 2_685 . . . ?
O5 Cu2 N6 C24 137.9(5) . . . . ?
N6 Cu2 N6 C24 133(100) 2_685 . . . ?
O1W Cu2 N6 C24 -134.5(5) 2_685 . . . ?
O1W Cu2 N6 C24 45.5(5) . . . . ?
O5 Cu2 N6 C20 139.1(5) 2_685 . . . ?
O5 Cu2 N6 C20 -40.9(5) . . . . ?
N6 Cu2 N6 C20 -46(100) 2_685 . . . ?
O1W Cu2 N6 C20 46.6(5) 2_685 . . . ?
O1W Cu2 N6 C20 -133.4(5) . . . . ?
C5 N1 C1 C2 -2.0(10) . . . . ?
Cu1 N1 C1 C2 175.7(5) . . . . ?
N1 C1 C2 C3 0.5(12) . . . . ?
C1 C2 C3 C4 1.8(12) . . . . ?
C1 C2 C3 N2 -171.3(10) . . . . ?
C1 C2 C3 N2A 177.5(7) . . . . ?
N3 N2 C3 C2 -5.7(16) . . . . ?
N3 N2 C3 C4 -179.5(9) . . . . ?
N3 N2 C3 N2A 11.2(8) . . . . ?
N3A N2A C3 C2 151.0(10) . . . . ?
N3A N2A C3 C4 -35.1(16) . . . . ?
N3A N2A C3 N2 -18.1(9) . . . . ?
C2 C3 C4 C5 -2.7(12) . . . . ?
N2 C3 C4 C5 172.8(7) . . . . ?
N2A C3 C4 C5 -175.9(10) . . . . ?
C1 N1 C5 C4 1.1(9) . . . . ?
Cu1 N1 C5 C4 -176.5(5) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
N2 N3 C6 C7 174.8(9) . . . . ?
N2 N3 C6 C10 -3.5(16) . . . . ?
N2 N3 C6 N3A -17.4(10) . . . . ?
N2A N3A C6 C7 27.7(17) . . . . ?
N2A N3A C6 C10 -161.2(10) . . . . ?
N2A N3A C6 N3 9.4(8) . . . . ?
C10 C6 C7 C8 2.6(10) . . . . ?
N3 C6 C7 C8 -176.0(7) . . . . ?
N3A C6 C7 C8 172.6(10) . . . . ?
C9 N4 C8 C7 -1.2(8) . . . . ?
Cu1 N4 C8 C7 172.3(4) 1_545 . . . ?
C6 C7 C8 N4 -0.7(9) . . . . ?
C8 N4 C9 C10 1.2(10) . . . . ?
Cu1 N4 C9 C10 -172.6(6) 1_545 . . . ?
C7 C6 C10 C9 -2.6(12) . . . . ?
N3 C6 C10 C9 175.4(9) . . . . ?
N3A C6 C10 C9 -176.0(9) . . . . ?
N4 C9 C10 C6 0.7(12) . . . . ?
C15 C11 C12 C13 -0.6(6) . . . . ?
C16 C11 C12 C13 179.3(4) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C11 C12 C13 C17 177.9(4) . . . . ?
C15 N5 C14 C13 -1.1(7) . . . . ?
C18 N5 C14 C13 176.6(4) . . . . ?
C12 C13 C14 N5 1.4(7) . . . . ?
C17 C13 C14 N5 -177.1(4) . . . . ?
C14 N5 C15 C11 0.0(7) . . . . ?
C18 N5 C15 C11 -177.7(4) . . . . ?
C12 C11 C15 N5 0.9(6) . . . . ?
C16 C11 C15 N5 -179.1(4) . . . . ?
Cu1 O2 C16 O1 -44.5(10) 2_594 . . . ?
Cu1 O2 C16 C11 136.1(6) 2_594 . . . ?
Cu1 O1 C16 O2 -1.6(7) . . . . ?
Cu1 O1 C16 C11 177.9(3) . . . . ?
C15 C11 C16 O2 173.0(4) . . . . ?
C12 C11 C16 O2 -6.9(6) . . . . ?
C15 C11 C16 O1 -6.5(6) . . . . ?
C12 C11 C16 O1 173.5(4) . . . . ?
Cu1 O3 C17 O4 7.1(6) 1_655 . . . ?
Cu1 O3 C17 C13 -174.0(3) 1_655 . . . ?
C14 C13 C17 O4 -11.8(7) . . . . ?
C12 C13 C17 O4 169.8(5) . . . . ?
C14 C13 C17 O3 169.3(4) . . . . ?
C12 C13 C17 O3 -9.2(6) . . . . ?
C15 N5 C18 C19 108.7(5) . . . . ?
C14 N5 C18 C19 -69.0(6) . . . . ?
Cu2 O5 C19 O6 -5.9(8) . . . . ?
Cu2 O5 C19 C18 170.1(3) . . . . ?
N5 C18 C19 O6 -154.6(5) . . . . ?
N5 C18 C19 O5 28.9(6) . . . . ?
C24 N6 C20 C21 -0.8(9) . . . . ?
Cu2 N6 C20 C21 178.0(5) . . . . ?
N6 C20 C21 C22 0.0(10) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C20 C21 C22 N7 -177.4(6) . . . . ?
N7 N7 C22 C21 176.2(8) 2_686 . . . ?
N7 N7 C22 C23 -2.0(12) 2_686 . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
N7 C22 C23 C24 176.8(6) . . . . ?
C20 N6 C24 C23 0.6(9) . . . . ?
Cu2 N6 C24 C23 -178.3(5) . . . . ?
C22 C23 C24 N6 0.5(10) . . . . ?


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.346
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.152

# SQUEEZE RESULTS
# 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 -0.010 0.000 0.000 113 44 ' '
2 0.113 0.317 0.959 32 14 ' '
3 0.486 0.160 0.490 9 3 ' '
4 0.513 0.840 0.510 9 3 ' '
5 0.887 0.683 0.041 31 14 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 982017'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cpx2

_audit_update_record             
;
2013-11-21 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 Cu N3 O9, 3(H2 O)'
_chemical_formula_sum            'C21 H27 Cu N3 O12'
_chemical_formula_weight         577.00

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                   7.1089(14)
_cell_length_b                   13.125(3)
_cell_length_c                   13.376(3)
_cell_angle_alpha                93.524(3)
_cell_angle_beta                 93.563(3)
_cell_angle_gamma                99.823(4)
_cell_volume                     1224.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_T_max  0.6448
_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            20422
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.88
_reflns_number_total             5784
_reflns_number_gt                5332
_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)+(0.0493P)²+0.7910P] 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         5784
_refine_ls_number_parameters     352
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_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 0.40100(3) 0.762030(15) 0.205986(13) 0.02476(8) Uani 1 1 d . . .
O1 O 0.2115(2) 0.62823(10) 0.19005(10) 0.0333(3) Uani 1 1 d . . .
O1W O 0.5888(2) 0.89690(11) 0.21424(10) 0.0368(3) Uani 1 1 d D . .
H1W1 H 0.662(3) 0.9074(19) 0.2639(12) 0.044 Uiso 1 1 d D . .
H2W1 H 0.655(3) 0.9011(19) 0.1672(12) 0.044 Uiso 1 1 d D . .
O2W O 0.1301(2) 0.83787(12) 0.19547(13) 0.0456(4) Uani 1 1 d D . .
H1W2 H 0.061(3) 0.7971(16) 0.2244(19) 0.055 Uiso 1 1 d D . .
H2W2 H 0.138(4) 0.8972(10) 0.217(2) 0.055 Uiso 1 1 d D . .
O2 O 0.3799(2) 0.50584(11) 0.23262(12) 0.0413(3) Uani 1 1 d . . .
O3 O 0.1507(3) 0.43001(13) 0.58186(12) 0.0591(5) Uani 1 1 d . . .
O3W O 0.6831(3) 0.66780(14) 0.21098(12) 0.0512(4) Uani 1 1 d D . .
H1W3 H 0.760(3) 0.684(2) 0.2581(16) 0.061 Uiso 1 1 d D . .
H2W3 H 0.630(4) 0.6092(12) 0.218(2) 0.061 Uiso 1 1 d D . .
O4 O 0.1167(3) 0.26153(12) 0.60369(11) 0.0494(4) Uani 1 1 d . . .
O4W O 0.0854(4) 0.3580(3) 0.97862(19) 0.1117(11) Uani 1 1 d . . .
H1W4 H -0.0151 0.3624 0.9424 0.134 Uiso 1 1 d R . .
H2W4 H 0.1749 0.3550 0.9399 0.134 Uiso 1 1 d R . .
O5 O 0.1496(2) 0.03002(10) 0.28692(11) 0.0453(4) Uani 1 1 d . . .
O5W O 0.8197(3) 0.9282(2) 0.06433(14) 0.0968(9) Uani 1 1 d . . .
H1W5 H 0.7668 0.9422 0.0093 0.116 Uiso 1 1 d R . .
H2W5 H 0.9070 0.8939 0.0503 0.116 Uiso 1 1 d R . .
O6 O 0.1278(3) 0.09869(13) 0.13961(12) 0.0646(5) Uani 1 1 d . . .
O6W O 0.8303(2) 0.93540(12) 0.38048(12) 0.0464(4) Uani 1 1 d . . .
H1W6 H 0.8706 0.8847 0.4060 0.056 Uiso 1 1 d R . .
H2W6 H 0.9265 0.9829 0.3763 0.056 Uiso 1 1 d R . .
N1 N 0.3971(2) 0.77072(11) 0.35630(10) 0.0260(3) Uani 1 1 d . . .
N2 N 0.4027(2) 0.75675(12) 1.05636(10) 0.0286(3) Uani 1 1 d . . .
N3 N 0.0637(2) 0.37737(11) 0.27667(12) 0.0287(3) Uani 1 1 d . . .
C1 C 0.3694(3) 0.85901(14) 0.40493(13) 0.0315(4) Uani 1 1 d . . .
H1 H 0.3550 0.9151 0.3677 0.038 Uiso 1 1 calc R . .
C2 C 0.3615(3) 0.87010(15) 0.50760(13) 0.0335(4) Uani 1 1 d . . .
H2 H 0.3424 0.9327 0.5384 0.040 Uiso 1 1 calc R . .
C3 C 0.3820(2) 0.78760(15) 0.56481(12) 0.0306(4) Uani 1 1 d . . .
C4 C 0.4066(3) 0.69534(16) 0.51378(13) 0.0351(4) Uani 1 1 d . . .
H4 H 0.4173 0.6375 0.5491 0.042 Uiso 1 1 calc R . .
C5 C 0.4150(3) 0.69019(14) 0.41118(13) 0.0316(4) Uani 1 1 d . . .
H5 H 0.4339 0.6285 0.3785 0.038 Uiso 1 1 calc R . .
C6 C 0.3789(3) 0.80208(16) 0.67454(13) 0.0351(4) Uani 1 1 d . . .
H6 H 0.3582 0.8658 0.7017 0.042 Uiso 1 1 calc R . .
C7 C 0.4037(3) 0.73027(17) 0.73738(14) 0.0365(4) Uani 1 1 d . . .
H7 H 0.4231 0.6665 0.7097 0.044 Uiso 1 1 calc R . .
C8 C 0.4032(3) 0.74351(16) 0.84763(13) 0.0341(4) Uani 1 1 d . . .
C9 C 0.3675(3) 0.83186(17) 0.90002(14) 0.0400(4) Uani 1 1 d . . .
H9 H 0.3433 0.8883 0.8656 0.048 Uiso 1 1 calc R . .
C10 C 0.3680(3) 0.83590(15) 1.00399(14) 0.0361(4) Uani 1 1 d . . .
H10 H 0.3434 0.8955 1.0382 0.043 Uiso 1 1 calc R . .
C11 C 0.4364(3) 0.67126(16) 1.00568(13) 0.0367(4) Uani 1 1 d . . .
H11 H 0.4600 0.6158 1.0418 0.044 Uiso 1 1 calc R . .
C12 C 0.4376(3) 0.66165(18) 0.90257(14) 0.0399(4) Uani 1 1 d . . .
H12 H 0.4612 0.6008 0.8702 0.048 Uiso 1 1 calc R . .
C13 C 0.2300(3) 0.53862(13) 0.21324(13) 0.0281(3) Uani 1 1 d . . .
C14 C 0.0384(3) 0.46605(14) 0.21738(15) 0.0341(4) Uani 1 1 d . . .
H14A H -0.0522 0.5037 0.2477 0.041 Uiso 1 1 calc R . .
H14B H -0.0128 0.4409 0.1498 0.041 Uiso 1 1 calc R . .
C15 C 0.0749(3) 0.39240(14) 0.37757(14) 0.0313(4) Uani 1 1 d . . .
H15 H 0.0614 0.4564 0.4073 0.038 Uiso 1 1 calc R . .
C16 C 0.1063(3) 0.31399(13) 0.43748(13) 0.0295(3) Uani 1 1 d . . .
C17 C 0.1236(2) 0.21893(13) 0.39075(13) 0.0278(3) Uani 1 1 d . . .
H17 H 0.1406 0.1642 0.4294 0.033 Uiso 1 1 calc R . .
C18 C 0.1157(2) 0.20507(13) 0.28641(13) 0.0266(3) Uani 1 1 d . . .
C19 C 0.0869(2) 0.28699(13) 0.23014(13) 0.0281(3) Uani 1 1 d . . .
H19 H 0.0836 0.2795 0.1604 0.034 Uiso 1 1 calc R . .
C20 C 0.1247(3) 0.33744(15) 0.55132(14) 0.0365(4) Uani 1 1 d . . .
C21 C 0.1344(3) 0.10246(14) 0.23222(14) 0.0326(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9992(14) 1_554 ?
Cu1 N1 2.0090(14) . ?
Cu1 O1 2.0140(13) . ?
Cu1 O1W 2.0199(15) . ?
Cu1 O2W 2.3143(16) . ?
O1 C13 1.261(2) . ?
O1W H1W1 0.809(11) . ?
O1W H2W1 0.806(11) . ?
O2W H1W2 0.800(11) . ?
O2W H2W2 0.804(11) . ?
O2 C13 1.235(2) . ?
O3 C20 1.237(2) . ?
O3W H1W3 0.803(11) . ?
O3W H2W3 0.810(11) . ?
O4 C20 1.248(3) . ?
O4W H1W4 0.8499 . ?
O4W H2W4 0.8499 . ?
O5 C21 1.250(2) . ?
O5W H1W5 0.8499 . ?
O5W H2W5 0.8502 . ?
O6 C21 1.234(3) . ?
O6W H1W6 0.8500 . ?
O6W H2W6 0.8500 . ?
N1 C5 1.342(2) . ?
N1 C1 1.344(2) . ?
N2 C10 1.336(2) . ?
N2 C11 1.340(2) . ?
N2 Cu1 1.9992(14) 1_556 ?
N3 C19 1.346(2) . ?
N3 C15 1.347(2) . ?
N3 C14 1.477(2) . ?
C1 C2 1.378(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C3 C6 1.470(2) . ?
C4 C5 1.375(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.327(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.475(2) . ?
C7 H7 0.9300 . ?
C8 C12 1.385(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.529(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(2) . ?
C16 C20 1.528(3) . ?
C17 C18 1.393(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(2) . ?
C18 C21 1.520(2) . ?
C19 H19 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
N2 Cu1 N1 178.58(6) 1_554 . ?
N2 Cu1 O1 88.07(6) 1_554 . ?
N1 Cu1 O1 92.65(6) . . ?
N2 Cu1 O1W 89.02(6) 1_554 . ?
N1 Cu1 O1W 90.24(6) . . ?
O1 Cu1 O1W 177.03(5) . . ?
N2 Cu1 O2W 89.41(6) 1_554 . ?
N1 Cu1 O2W 89.45(6) . . ?
O1 Cu1 O2W 83.98(6) . . ?
O1W Cu1 O2W 95.36(6) . . ?
C13 O1 Cu1 130.14(12) . . ?
Cu1 O1W H1W1 115.2(18) . . ?
Cu1 O1W H2W1 112.2(18) . . ?
H1W1 O1W H2W1 106(2) . . ?
Cu1 O2W H1W2 99(2) . . ?
Cu1 O2W H2W2 119(2) . . ?
H1W2 O2W H2W2 114(3) . . ?
H1W3 O3W H2W3 106(3) . . ?
H1W4 O4W H2W4 107.7 . . ?
H1W5 O5W H2W5 107.7 . . ?
H1W6 O6W H2W6 107.7 . . ?
C5 N1 C1 117.73(14) . . ?
C5 N1 Cu1 122.65(12) . . ?
C1 N1 Cu1 119.58(12) . . ?
C10 N2 C11 118.15(15) . . ?
C10 N2 Cu1 122.02(12) . 1_556 ?
C11 N2 Cu1 119.82(12) . 1_556 ?
C19 N3 C15 121.79(15) . . ?
C19 N3 C14 120.13(16) . . ?
C15 N3 C14 117.95(15) . . ?
N1 C1 C2 122.87(17) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.68(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.26(16) . . ?
C2 C3 C6 118.81(17) . . ?
C4 C3 C6 123.93(17) . . ?
C5 C4 C3 119.86(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.58(17) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C3 124.38(19) . . ?
C7 C6 H6 117.8 . . ?
C3 C6 H6 117.8 . . ?
C6 C7 C8 125.2(2) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C12 C8 C9 117.71(17) . . ?
C12 C8 C7 117.88(18) . . ?
C9 C8 C7 124.40(18) . . ?
C8 C9 C10 119.82(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.00(18) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C12 123.02(18) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C8 119.29(19) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
O2 C13 O1 127.82(17) . . ?
O2 C13 C14 119.14(16) . . ?
O1 C13 C14 113.04(16) . . ?
N3 C14 C13 110.30(15) . . ?
N3 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 120.90(16) . . ?
N3 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.12(16) . . ?
C15 C16 C20 118.20(16) . . ?
C17 C16 C20 123.66(16) . . ?
C16 C17 C18 120.40(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.94(16) . . ?
C19 C18 C21 118.92(16) . . ?
C17 C18 C21 122.13(15) . . ?
N3 C19 C18 119.79(16) . . ?
N3 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O3 C20 O4 126.83(19) . . ?
O3 C20 C16 116.42(18) . . ?
O4 C20 C16 116.72(17) . . ?
O6 C21 O5 127.11(18) . . ?
O6 C21 C18 117.02(17) . . ?
O5 C21 C18 115.85(16) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 982018'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cpx3

_audit_update_record             
;
2013-09-10 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H60 Cu3 N16 O26, 2(C7.50 H4.50 N0.50 O3)'
_chemical_formula_sum            'C105 H69 Cu3 N17 O32'
_chemical_formula_weight         2271.39

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                   13.9922(13)
_cell_length_b                   15.9422(15)
_cell_length_c                   16.2434(15)
_cell_angle_alpha                70.832(2)
_cell_angle_beta                 69.321(2)
_cell_angle_gamma                88.235(2)
_cell_volume                     3187.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.04

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1161
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(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            40207
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12969
_reflns_number_gt                10041
_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)+(0.1408P)²+4.2240P] 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         12969
_refine_ls_number_parameters     897
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.065
_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 0.82167(3) -1.37385(3) 0.86306(3) 0.02199(15) Uani 1 1 d . . .
Cu2 Cu 0.5000 -1.0000 1.5000 0.01985(17) Uani 1 2 d S . .
O1 O 0.96406(18) -1.35580(17) 0.85419(17) 0.0199(5) Uani 1 1 d . A .
O1W O 0.3345(6) -1.0159(3) 1.5013(4) 0.113(2) Uani 1 1 d . . .
O2 O 0.9746(2) -1.20722(18) 0.79325(18) 0.0246(6) Uani 1 1 d . A .
O3 O 1.17822(19) -1.49241(17) 1.0420(2) 0.0256(6) Uani 1 1 d . . .
O4 O 1.3397(2) -1.4284(2) 0.9793(2) 0.0338(7) Uani 1 1 d . A .
O5 O 1.0900(3) -0.9174(2) 1.1320(2) 0.0391(7) Uani 1 1 d . . .
O6 O 1.0235(2) -0.8402(2) 1.0256(2) 0.0367(7) Uani 1 1 d . . .
O7 O 0.4904(3) -1.10913(17) 1.60472(18) 0.0325(7) Uani 1 1 d . . .
O8 O 0.3384(2) -1.18035(19) 1.6387(2) 0.0327(6) Uani 1 1 d . . .
O9 O 0.7309(4) -1.2503(3) 1.7509(3) 0.099(2) Uani 1 1 d . . .
O10 O 0.68106(19) -1.38481(18) 1.86091(17) 0.0246(6) Uani 1 1 d . . .
O11 O 0.5736(3) -1.6771(2) 1.4767(2) 0.0453(8) Uani 1 1 d . . .
O12 O 0.6916(3) -1.7037(3) 1.5452(3) 0.0666(12) Uani 1 1 d . . .
N1 N 0.8698(8) -1.3830(7) 0.7381(7) 0.018(2) Uani 0.449(11) 1 d P A 1
N2 N 1.0011(6) -1.4311(7) 0.4837(5) 0.031(2) Uani 0.449(11) 1 d P A 1
C1 C 0.8456(8) -1.4621(9) 0.7349(7) 0.022(2) Uani 0.449(11) 1 d P A 1
H1 H 0.8001 -1.5053 0.7901 0.026 Uiso 0.449(11) 1 calc PR A 1
C2 C 0.8857(8) -1.4833(8) 0.6521(7) 0.026(2) Uani 0.449(11) 1 d P A 1
H2 H 0.8675 -1.5397 0.6509 0.032 Uiso 0.449(11) 1 calc PR A 1
C3 C 0.9516(7) -1.4202(8) 0.5735(6) 0.024(2) Uani 0.449(11) 1 d P A 1
C4 C 0.9761(7) -1.3375(7) 0.5760(6) 0.023(2) Uani 0.449(11) 1 d P A 1
H4 H 1.0203 -1.2929 0.5211 0.028 Uiso 0.449(11) 1 calc PR A 1
C5 C 0.9342(7) -1.3208(8) 0.6616(6) 0.020(2) Uani 0.449(11) 1 d P A 1
H5 H 0.9518 -1.2651 0.6648 0.024 Uiso 0.449(11) 1 calc PR A 1
N1A N 0.8817(6) -1.4235(7) 0.7538(6) 0.0201(17) Uani 0.551(11) 1 d P A 2
N2A N 1.0201(6) -1.4926(7) 0.5111(6) 0.042(2) Uani 0.551(11) 1 d P . 2
C1A C 0.8548(8) -1.5042(8) 0.7550(7) 0.030(2) Uani 0.551(11) 1 d P A 2
H1A H 0.8050 -1.5433 0.8106 0.036 Uiso 0.551(11) 1 calc PR A 2
C2A C 0.8962(7) -1.5330(8) 0.6791(6) 0.032(2) Uani 0.551(11) 1 d P A 2
H2A H 0.8750 -1.5902 0.6818 0.039 Uiso 0.551(11) 1 calc PR A 2
C3A C 0.9698(6) -1.4753(7) 0.5989(6) 0.032(2) Uani 0.551(11) 1 d P A 2
C4A C 0.9969(7) -1.3933(7) 0.5960(6) 0.035(2) Uani 0.551(11) 1 d P A 2
H4A H 1.0447 -1.3523 0.5404 0.042 Uiso 0.551(11) 1 calc PR A 2
C5A C 0.9534(6) -1.3702(8) 0.6761(6) 0.029(2) Uani 0.551(11) 1 d P A 2
H5A H 0.9758 -1.3142 0.6753 0.035 Uiso 0.551(11) 1 calc PR A 2
N3 N 0.7737(2) -1.31906(19) 0.9635(2) 0.0181(6) Uani 1 1 d . A .
N4 N 0.6827(7) -1.2235(7) 1.1950(7) 0.0204(19) Uani 0.532(8) 1 d PU A 1
N5 N 0.6069(5) -1.1797(4) 1.2025(5) 0.0225(15) Uani 0.532(8) 1 d PU A 1
N6 N 0.5242(7) -1.0662(6) 1.4138(6) 0.0170(17) Uani 0.532(8) 1 d PU A 1
C11 C 0.5802(9) -1.1458(7) 1.2782(7) 0.021(2) Uani 0.532(8) 1 d PU A 1
C12 C 0.6277(7) -1.1657(5) 1.3436(6) 0.0209(16) Uani 0.532(8) 1 d PU A 1
H12 H 0.6808 -1.2044 1.3422 0.025 Uiso 0.532(8) 1 calc PR A 1
C13 C 0.5922(7) -1.1248(7) 1.4118(6) 0.0225(15) Uani 0.532(8) 1 d PU A 1
H13 H 0.6194 -1.1407 1.4602 0.027 Uiso 0.532(8) 1 calc PR A 1
C14 C 0.4794(8) -1.0478(5) 1.3494(6) 0.0242(17) Uani 0.532(8) 1 d PU A 1
H14 H 0.4290 -1.0064 1.3505 0.029 Uiso 0.532(8) 1 calc PR A 1
C15 C 0.5054(8) -1.0881(5) 1.2817(5) 0.0271(18) Uani 0.532(8) 1 d PU A 1
H15 H 0.4716 -1.0758 1.2381 0.032 Uiso 0.532(8) 1 calc PR A 1
N4A N 0.6569(6) -1.1937(5) 1.1587(6) 0.0208(18) Uani 0.468(8) 1 d PU A 2
N5A N 0.6870(8) -1.2188(7) 1.2267(7) 0.021(2) Uani 0.468(8) 1 d PU A 2
N6A N 0.5649(7) -1.0750(7) 1.4110(7) 0.013(2) Uani 0.468(8) 1 d PU A 2
C11A C 0.6410(7) -1.1681(5) 1.2887(6) 0.0183(18) Uani 0.468(8) 1 d PU A 2
C12A C 0.6769(8) -1.1779(6) 1.3603(6) 0.0247(19) Uani 0.468(8) 1 d PU A 2
H12A H 0.7286 -1.2164 1.3684 0.030 Uiso 0.468(8) 1 calc PR A 2
C13A C 0.6352(8) -1.1299(7) 1.4197(6) 0.0225(15) Uani 0.468(8) 1 d PU A 2
H13A H 0.6589 -1.1371 1.4694 0.027 Uiso 0.468(8) 1 calc PR A 2
C14A C 0.5288(8) -1.0662(6) 1.3425(6) 0.0180(18) Uani 0.468(8) 1 d PU A 2
H14A H 0.4767 -1.0276 1.3369 0.022 Uiso 0.468(8) 1 calc PR A 2
C15A C 0.5650(9) -1.1115(8) 1.2795(8) 0.017(2) Uani 0.468(8) 1 d PU A 2
H15A H 0.5386 -1.1040 1.2314 0.020 Uiso 0.468(8) 1 calc PR A 2
N7 N 1.2392(2) -1.1916(2) 0.8499(2) 0.0220(6) Uani 1 1 d . A .
N8 N 0.4424(2) -1.41521(19) 1.7760(2) 0.0184(6) Uani 1 1 d . A .
C6 C 0.8077(3) -1.3457(2) 1.0354(2) 0.0174(7) Uani 1 1 d . . .
H6 H 0.8552 -1.3895 1.0362 0.021 Uiso 1 1 calc R A .
C7 C 0.7757(3) -1.3115(3) 1.1081(3) 0.0259(8) Uani 1 1 d . A .
H7 H 0.8003 -1.3321 1.1582 0.031 Uiso 1 1 calc R . .
C8 C 0.7079(3) -1.2473(3) 1.1062(3) 0.0348(11) Uani 1 1 d . . .
C9 C 0.6744(3) -1.2168(3) 1.0306(4) 0.0461(13) Uani 1 1 d . A .
H9 H 0.6289 -1.1714 1.0271 0.055 Uiso 1 1 calc R . .
C10 C 0.7094(3) -1.2546(3) 0.9615(3) 0.0327(9) Uani 1 1 d . . .
H10 H 0.6871 -1.2341 0.9100 0.039 Uiso 1 1 calc R A .
C16 C 1.0057(3) -1.2778(2) 0.8304(2) 0.0192(7) Uani 1 1 d . . .
C17 C 1.1004(3) -1.2754(2) 0.8538(2) 0.0195(7) Uani 1 1 d . A .
C18 C 1.1284(3) -1.3523(2) 0.9080(3) 0.0203(7) Uani 1 1 d . . .
H18 H 1.0896 -1.4080 0.9283 0.024 Uiso 1 1 calc R A .
C19 C 1.2138(3) -1.3474(3) 0.9325(3) 0.0229(8) Uani 1 1 d . A .
C20 C 1.2680(3) -1.2651(2) 0.9025(3) 0.0218(7) Uani 1 1 d . . .
H20 H 1.3258 -1.2603 0.9190 0.026 Uiso 1 1 calc R A .
C21 C 1.1575(3) -1.1948(2) 0.8248(2) 0.0202(7) Uani 1 1 d . . .
H21 H 1.1394 -1.1420 0.7874 0.024 Uiso 1 1 calc R A .
C22 C 1.2476(3) -1.4293(2) 0.9901(3) 0.0237(8) Uani 1 1 d . . .
C23 C 1.2974(3) -1.1023(2) 0.8192(3) 0.0250(8) Uani 1 1 d . . .
H23A H 1.3071 -1.0690 0.7531 0.030 Uiso 1 1 calc R A .
H23B H 1.3660 -1.1108 0.8237 0.030 Uiso 1 1 calc R . .
C24 C 1.2391(3) -1.0489(2) 0.8802(3) 0.0229(7) Uani 1 1 d . A .
C25 C 1.1748(3) -0.9884(3) 0.8522(3) 0.0251(8) Uani 1 1 d . . .
H25 H 1.1667 -0.9797 0.7944 0.030 Uiso 1 1 calc R A .
C26 C 1.1215(3) -0.9398(2) 0.9086(3) 0.0258(8) Uani 1 1 d . A .
H26 H 1.0772 -0.8980 0.8892 0.031 Uiso 1 1 calc R . .
C27 C 1.1332(3) -0.9525(2) 0.9938(3) 0.0249(8) Uani 1 1 d . . .
C28 C 1.1983(3) -1.0134(3) 1.0220(3) 0.0319(9) Uani 1 1 d . A .
H28 H 1.2064 -1.0223 1.0798 0.038 Uiso 1 1 calc R . .
C29 C 1.2514(3) -1.0611(3) 0.9651(3) 0.0280(8) Uani 1 1 d . . .
H29 H 1.2965 -1.1024 0.9839 0.034 Uiso 1 1 calc R A .
C30 C 1.0766(3) -0.8980(3) 1.0509(3) 0.0284(9) Uani 1 1 d . A .
C31 C 0.4255(3) -1.1767(2) 1.6406(2) 0.0251(8) Uani 1 1 d . . .
C32 C 0.4623(3) -1.2599(2) 1.6952(2) 0.0230(8) Uani 1 1 d . A .
C33 C 0.5479(3) -1.2522(3) 1.7167(3) 0.0299(9) Uani 1 1 d . . .
H33 H 0.5858 -1.1958 1.6945 0.036 Uiso 1 1 calc R A .
C34 C 0.5786(3) -1.3270(3) 1.7706(3) 0.0297(9) Uani 1 1 d . A .
C35 C 0.5238(3) -1.4082(3) 1.8005(2) 0.0233(8) Uani 1 1 d . . .
H35 H 0.5433 -1.4597 1.8385 0.028 Uiso 1 1 calc R A .
C36 C 0.4099(3) -1.3429(2) 1.7248(2) 0.0198(7) Uani 1 1 d . . .
H36 H 0.3516 -1.3491 1.7094 0.024 Uiso 1 1 calc R A .
C37 C 0.6726(4) -1.3188(3) 1.7939(3) 0.0437(13) Uani 1 1 d . . .
C38 C 0.3870(3) -1.5053(2) 1.8066(2) 0.0203(7) Uani 1 1 d . . .
H38A H 0.3158 -1.4988 1.8084 0.024 Uiso 1 1 calc R A .
H38B H 0.3840 -1.5406 1.8704 0.024 Uiso 1 1 calc R . .
C39 C 0.4418(3) -1.5536(2) 1.7397(2) 0.0214(7) Uani 1 1 d . A .
C40 C 0.5242(3) -1.6004(3) 1.7501(3) 0.0271(8) Uani 1 1 d . . .
H40 H 0.5443 -1.6051 1.8014 0.033 Uiso 1 1 calc R A .
C41 C 0.5774(3) -1.6406(3) 1.6852(3) 0.0311(9) Uani 1 1 d . A .
H41 H 0.6349 -1.6716 1.6913 0.037 Uiso 1 1 calc R . .
C42 C 0.5461(3) -1.6352(3) 1.6112(3) 0.0314(9) Uani 1 1 d . . .
C43 C 0.4605(3) -1.5916(3) 1.6038(3) 0.0339(9) Uani 1 1 d . A .
H43 H 0.4371 -1.5907 1.5553 0.041 Uiso 1 1 calc R . .
C44 C 0.4092(3) -1.5495(3) 1.6665(3) 0.0287(8) Uani 1 1 d . . .
H44 H 0.3522 -1.5179 1.6600 0.034 Uiso 1 1 calc R A .
C45 C 0.6029(4) -1.6740(3) 1.5373(3) 0.0400(10) Uani 1 1 d . A .
O13 O 1.0747(4) -1.1095(3) 0.5656(3) 0.0203(10) Uani 0.50 1 d P B -1
O14 O 1.1696(4) -1.0614(4) 0.6331(3) 0.0279(12) Uani 0.50 1 d P B -1
O15 O 1.1023(4) -0.7708(5) 0.6939(5) 0.0459(17) Uani 0.50 1 d P B -1
O16 O 0.9344(5) -0.7599(4) 0.7630(4) 0.0362(14) Uani 0.50 1 d P B -1
O17 O 0.4519(5) -0.9563(5) 1.0648(4) 0.0450(17) Uani 0.50 1 d P B -1
O18 O 0.4285(5) -1.1007(6) 1.0772(4) 0.0521(19) Uani 0.50 1 d P B -1
N9 N 0.8587(4) -0.9324(4) 0.6505(4) 0.0203(12) Uani 0.50 1 d P B -1
C46 C 1.0940(5) -1.0591(5) 0.6075(5) 0.0226(15) Uani 0.50 1 d P B -1
C47 C 1.0216(5) -0.9889(5) 0.6292(4) 0.0201(14) Uani 0.50 1 d P B -1
C48 C 1.0511(5) -0.9221(5) 0.6544(5) 0.0223(15) Uani 0.50 1 d P B -1
H48 H 1.1185 -0.9172 0.6546 0.027 Uiso 0.50 1 calc PR B -1
C49 C 0.9831(6) -0.8626(5) 0.6791(5) 0.0297(17) Uani 0.50 1 d P B -1
C50 C 0.8885(6) -0.8692(5) 0.6768(5) 0.0254(16) Uani 0.50 1 d P B -1
H50 H 0.8416 -0.8282 0.6941 0.031 Uiso 0.50 1 calc PR B -1
C51 C 0.9233(6) -0.9935(5) 0.6259(5) 0.0218(15) Uani 0.50 1 d P B -1
H51 H 0.9021 -1.0379 0.6071 0.026 Uiso 0.50 1 calc PR B -1
C52 C 1.0090(6) -0.7906(6) 0.7142(5) 0.0294(17) Uani 0.50 1 d P B -1
C53 C 0.7567(6) -0.9393(6) 0.6478(5) 0.0331(19) Uani 0.50 1 d P B -1
H53A H 0.7502 -0.9881 0.6245 0.040 Uiso 0.50 1 calc PR B -1
H53B H 0.7456 -0.8829 0.6045 0.040 Uiso 0.50 1 calc PR B -1
C54 C 0.6741(4) -0.9584(3) 0.7480(3) 0.0271(7) Uani 0.50 1 d PG B -1
C55 C 0.6455(4) -0.8908(2) 0.7858(3) 0.0271(7) Uani 0.50 1 d PG B -1
H55 H 0.6724 -0.8308 0.7488 0.032 Uiso 0.50 1 calc PR B -1
C56 C 0.5776(4) -0.9110(3) 0.8775(3) 0.0271(7) Uani 0.50 1 d PG B -1
H56 H 0.5580 -0.8648 0.9033 0.032 Uiso 0.50 1 calc PR B -1
C57 C 0.5382(4) -0.9988(4) 0.9315(3) 0.0271(7) Uani 0.50 1 d PG B -1
C58 C 0.5668(4) -1.0664(3) 0.8938(4) 0.0271(7) Uani 0.50 1 d PG B -1
H58 H 0.5399 -1.1264 0.9307 0.032 Uiso 0.50 1 calc PR B -1
C59 C 0.6348(4) -1.0462(3) 0.8020(4) 0.0271(7) Uani 0.50 1 d PG B -1
H59 H 0.6543 -1.0924 0.7762 0.032 Uiso 0.50 1 calc PR B -1
C60 C 0.4676(7) -1.0206(7) 1.0331(6) 0.036(2) Uani 0.50 1 d P B -1


_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 N1 1.953(9) . ?
Cu1 O1 1.969(2) . ?
Cu1 O10 1.994(2) 1_554 ?
Cu1 N3 2.000(3) . ?
Cu1 N1A 2.076(8) . ?
Cu1 O3 2.183(3) 2_727 ?
Cu2 N6 1.949(10) 2_638 ?
Cu2 N6 1.949(10) . ?
Cu2 O7 1.962(2) . ?
Cu2 O7 1.962(2) 2_638 ?
Cu2 N6A 2.118(10) 2_638 ?
Cu2 N6A 2.118(10) . ?
Cu2 O1W 2.329(7) . ?
Cu2 O1W 2.329(7) 2_638 ?
O1 C16 1.266(4) . ?
O2 C16 1.236(4) . ?
O3 C22 1.261(5) . ?
O3 Cu1 2.183(3) 2_727 ?
O4 C22 1.238(4) . ?
O5 C30 1.330(5) . ?
O6 C30 1.223(5) . ?
O7 C31 1.264(5) . ?
O8 C31 1.234(5) . ?
O9 C37 1.224(5) . ?
O10 C37 1.279(5) . ?
O10 Cu1 1.994(2) 1_556 ?
O11 C45 1.206(5) . ?
O12 C45 1.347(6) . ?
N1 C1 1.338(14) . ?
N1 C5 1.340(13) . ?
N2 C3 1.444(10) . ?
C1 C2 1.412(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(13) . ?
C4 C5 1.418(11) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N1A C5A 1.333(12) . ?
N1A C1A 1.343(12) . ?
N2A N2A 0.843(13) 2_726 ?
N2A C3A 1.463(10) . ?
C1A C2A 1.385(12) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.388(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.354(13) . ?
C4A C5A 1.393(11) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N3 C10 1.346(5) . ?
N3 C6 1.350(4) . ?
N4 N5 1.244(13) . ?
N4 C8 1.530(10) . ?
N5 C11 1.429(12) . ?
N6 C13 1.312(11) . ?
N6 C14 1.352(12) . ?
C11 C15 1.372(13) . ?
C11 C12 1.391(15) . ?
C12 C13 1.401(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N4A N5A 1.259(13) . ?
N4A C8 1.407(9) . ?
N5A C11A 1.458(13) . ?
N6A C13A 1.311(13) . ?
N6A C14A 1.343(14) . ?
C11A C12A 1.385(13) . ?
C11A C15A 1.390(13) . ?
C12A C13A 1.385(13) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(14) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N7 C20 1.349(5) . ?
N7 C21 1.350(5) . ?
N7 C23 1.502(4) . ?
N8 C35 1.351(5) . ?
N8 C36 1.354(4) . ?
N8 C38 1.497(4) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(8) . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C16 C17 1.506(5) . ?
C17 C21 1.383(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.398(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C22 1.509(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.378(5) . ?
C24 C29 1.399(6) . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 C30 1.488(5) . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.522(5) . ?
C32 C33 1.381(6) . ?
C32 C36 1.383(5) . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 C37 1.511(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.513(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.385(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(6) . ?
C42 C45 1.497(6) . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O13 C46 1.298(9) . ?
O14 C46 1.261(9) . ?
O15 C52 1.250(10) . ?
O16 C52 1.263(10) . ?
O17 C60 1.272(12) . ?
O18 C60 1.269(12) . ?
N9 C50 1.342(10) . ?
N9 C51 1.370(9) . ?
N9 C53 1.452(9) . ?
C46 C47 1.529(10) . ?
C47 C48 1.380(10) . ?
C47 C51 1.400(10) . ?
C48 C49 1.376(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.346(12) . ?
C49 C52 1.541(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.564(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C60 1.521(10) . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59 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
N1 Cu1 O1 90.9(3) . . ?
N1 Cu1 O10 85.6(3) . 1_554 ?
O1 Cu1 O10 175.11(10) . 1_554 ?
N1 Cu1 N3 159.5(3) . . ?
O1 Cu1 N3 89.67(11) . . ?
O10 Cu1 N3 92.42(11) 1_554 . ?
N1 Cu1 N1A 18.3(2) . . ?
O1 Cu1 N1A 86.7(2) . . ?
O10 Cu1 N1A 91.0(2) 1_554 . ?
N3 Cu1 N1A 175.5(3) . . ?
N1 Cu1 O3 105.6(3) . 2_727 ?
O1 Cu1 O3 85.09(10) . 2_727 ?
O10 Cu1 O3 99.13(10) 1_554 2_727 ?
N3 Cu1 O3 94.83(11) . 2_727 ?
N1A Cu1 O3 87.5(3) . 2_727 ?
N6 Cu2 N6 179.998(2) 2_638 . ?
N6 Cu2 O7 88.1(3) 2_638 . ?
N6 Cu2 O7 91.9(3) . . ?
N6 Cu2 O7 91.9(3) 2_638 2_638 ?
N6 Cu2 O7 88.1(3) . 2_638 ?
O7 Cu2 O7 179.997(2) . 2_638 ?
N6 Cu2 N6A 15.4(3) 2_638 2_638 ?
N6 Cu2 N6A 164.6(3) . 2_638 ?
O7 Cu2 N6A 93.2(3) . 2_638 ?
O7 Cu2 N6A 86.8(3) 2_638 2_638 ?
N6 Cu2 N6A 164.6(3) 2_638 . ?
N6 Cu2 N6A 15.4(3) . . ?
O7 Cu2 N6A 86.8(3) . . ?
O7 Cu2 N6A 93.2(3) 2_638 . ?
N6A Cu2 N6A 180.0(4) 2_638 . ?
N6 Cu2 O1W 99.9(3) 2_638 . ?
N6 Cu2 O1W 80.1(3) . . ?
O7 Cu2 O1W 97.98(15) . . ?
O7 Cu2 O1W 82.02(15) 2_638 . ?
N6A Cu2 O1W 84.8(3) 2_638 . ?
N6A Cu2 O1W 95.2(3) . . ?
N6 Cu2 O1W 80.1(3) 2_638 2_638 ?
N6 Cu2 O1W 99.9(3) . 2_638 ?
O7 Cu2 O1W 82.02(15) . 2_638 ?
O7 Cu2 O1W 97.98(15) 2_638 2_638 ?
N6A Cu2 O1W 95.2(3) 2_638 2_638 ?
N6A Cu2 O1W 84.8(3) . 2_638 ?
O1W Cu2 O1W 179.999(2) . 2_638 ?
C16 O1 Cu1 120.3(2) . . ?
C22 O3 Cu1 133.0(2) . 2_727 ?
C31 O7 Cu2 128.2(3) . . ?
C37 O10 Cu1 109.1(2) . 1_556 ?
C1 N1 C5 120.4(9) . . ?
C1 N1 Cu1 115.1(7) . . ?
C5 N1 Cu1 123.9(7) . . ?
N1 C1 C2 122.0(10) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.1(9) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 N2 125.5(9) . . ?
C4 C3 N2 114.2(8) . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.3(9) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5A N1A C1A 117.7(8) . . ?
C5A N1A Cu1 116.6(7) . . ?
C1A N1A Cu1 125.7(7) . . ?
N2A N2A C3A 114.9(13) 2_726 . ?
N1A C1A C2A 123.1(9) . . ?
N1A C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
C1A C2A C3A 117.7(9) . . ?
C1A C2A H2A 121.2 . . ?
C3A C2A H2A 121.2 . . ?
C4A C3A C2A 120.0(7) . . ?
C4A C3A N2A 114.2(8) . . ?
C2A C3A N2A 125.7(8) . . ?
C3A C4A C5A 118.7(8) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 122.7(9) . . ?
N1A C5A H5A 118.7 . . ?
C4A C5A H5A 118.7 . . ?
C10 N3 C6 118.0(3) . . ?
C10 N3 Cu1 122.2(3) . . ?
C6 N3 Cu1 119.8(2) . . ?
N5 N4 C8 107.9(8) . . ?
N4 N5 C11 114.0(8) . . ?
C13 N6 C14 118.1(9) . . ?
C13 N6 Cu2 120.1(7) . . ?
C14 N6 Cu2 121.6(7) . . ?
C15 C11 C12 120.3(9) . . ?
C15 C11 N5 115.6(9) . . ?
C12 C11 N5 124.0(11) . . ?
C11 C12 C13 115.6(8) . . ?
C11 C12 H12 122.2 . . ?
C13 C12 H12 122.2 . . ?
N6 C13 C12 125.0(9) . . ?
N6 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
N6 C14 C15 121.4(9) . . ?
N6 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C11 C15 C14 119.4(8) . . ?
C11 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N5A N4A C8 101.9(8) . . ?
N4A N5A C11A 109.0(9) . . ?
C13A N6A C14A 118.7(9) . . ?
C13A N6A Cu2 124.6(7) . . ?
C14A N6A Cu2 116.7(7) . . ?
C12A C11A C15A 119.2(9) . . ?
C12A C11A N5A 116.7(9) . . ?
C15A C11A N5A 124.0(10) . . ?
C13A C12A C11A 117.9(9) . . ?
C13A C12A H12A 121.0 . . ?
C11A C12A H12A 121.0 . . ?
N6A C13A C12A 123.6(10) . . ?
N6A C13A H13A 118.2 . . ?
C12A C13A H13A 118.2 . . ?
N6A C14A C15A 122.4(10) . . ?
N6A C14A H14A 118.8 . . ?
C15A C14A H14A 118.8 . . ?
C14A C15A C11A 118.2(10) . . ?
C14A C15A H15A 120.9 . . ?
C11A C15A H15A 120.9 . . ?
C20 N7 C21 122.1(3) . . ?
C20 N7 C23 120.0(3) . . ?
C21 N7 C23 117.9(3) . . ?
C35 N8 C36 121.6(3) . . ?
C35 N8 C38 118.9(3) . . ?
C36 N8 C38 119.5(3) . . ?
N3 C6 C7 122.5(3) . . ?
N3 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 N4A 139.9(6) . . ?
C9 C8 N4A 100.5(5) . . ?
C7 C8 N4 108.2(6) . . ?
C9 C8 N4 132.2(6) . . ?
N4A C8 N4 31.8(5) . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N3 C10 C9 123.1(4) . . ?
N3 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O2 C16 O1 126.4(3) . . ?
O2 C16 C17 119.7(3) . . ?
O1 C16 C17 113.8(3) . . ?
C21 C17 C18 119.4(3) . . ?
C21 C17 C16 119.5(3) . . ?
C18 C17 C16 121.1(3) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C22 119.9(3) . . ?
C18 C19 C22 121.5(3) . . ?
N7 C20 C19 120.4(3) . . ?
N7 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N7 C21 C17 119.7(3) . . ?
N7 C21 H21 120.1 . . ?
C17 C21 H21 120.1 . . ?
O4 C22 O3 127.4(4) . . ?
O4 C22 C19 117.1(3) . . ?
O3 C22 C19 115.4(3) . . ?
N7 C23 C24 110.3(3) . . ?
N7 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N7 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C29 119.9(3) . . ?
C25 C24 C23 120.4(3) . . ?
C29 C24 C23 119.7(3) . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 C30 121.7(4) . . ?
C26 C27 C30 118.3(4) . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
O6 C30 O5 123.0(4) . . ?
O6 C30 C27 123.3(4) . . ?
O5 C30 C27 113.7(4) . . ?
O8 C31 O7 127.6(4) . . ?
O8 C31 C32 119.3(3) . . ?
O7 C31 C32 113.0(3) . . ?
C33 C32 C36 119.6(3) . . ?
C33 C32 C31 119.6(3) . . ?
C36 C32 C31 120.8(3) . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 C37 120.9(4) . . ?
C33 C34 C37 120.0(4) . . ?
N8 C35 C34 120.3(3) . . ?
N8 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N8 C36 C32 119.4(3) . . ?
N8 C36 H36 120.3 . . ?
C32 C36 H36 120.3 . . ?
O9 C37 O10 125.9(4) . . ?
O9 C37 C34 118.7(4) . . ?
O10 C37 C34 115.3(3) . . ?
N8 C38 C39 110.1(3) . . ?
N8 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N8 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C44 120.4(4) . . ?
C40 C39 C38 120.2(3) . . ?
C44 C39 C38 119.3(3) . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 C45 117.9(4) . . ?
C41 C42 C45 122.2(4) . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
O11 C45 O12 123.9(4) . . ?
O11 C45 C42 124.0(4) . . ?
O12 C45 C42 112.1(4) . . ?
C50 N9 C51 121.2(6) . . ?
C50 N9 C53 121.6(6) . . ?
C51 N9 C53 117.2(7) . . ?
O14 C46 O13 125.9(7) . . ?
O14 C46 C47 114.5(7) . . ?
O13 C46 C47 119.6(6) . . ?
C48 C47 C51 119.4(7) . . ?
C48 C47 C46 120.7(6) . . ?
C51 C47 C46 119.9(7) . . ?
C49 C48 C47 120.1(7) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.4(7) . . ?
C50 C49 C52 118.1(7) . . ?
C48 C49 C52 122.4(7) . . ?
N9 C50 C49 121.7(7) . . ?
N9 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
N9 C51 C47 118.2(7) . . ?
N9 C51 H51 120.9 . . ?
C47 C51 H51 120.9 . . ?
O15 C52 O16 126.7(8) . . ?
O15 C52 C49 116.3(7) . . ?
O16 C52 C49 116.9(7) . . ?
N9 C53 C54 109.9(5) . . ?
N9 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
N9 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 121.4(4) . . ?
C59 C54 C53 118.4(5) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C60 120.5(5) . . ?
C56 C57 C60 119.5(5) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O18 C60 O17 126.5(8) . . ?
O18 C60 C57 116.7(8) . . ?
O17 C60 C57 116.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.116



# 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 0.176 0.416 0.614 214 73 ' '
2 -0.177 0.584 0.386 213 72 ' '
3 0.372 0.692 0.080 64 31 ' '
4 0.628 0.308 0.921 63 31 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 982019'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cpx4

_audit_update_record             
;
2014-04-12 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H19 Cu N3 O7), C12 H10 Cu N2 O, 2(N O3)'
_chemical_formula_sum            'C66 H48 Cu3 N10 O21'
_chemical_formula_weight         1507.76

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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   30.925(3)
_cell_length_b                   13.2450(11)
_cell_length_c                   19.2577(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.047(2)
_cell_angle_gamma                90.00
_cell_volume                     7580.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.15

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3076
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7128
_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            40631
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.73
_reflns_number_total             8050
_reflns_number_gt                5627
_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)+(0.1666P)²+5.7719P] 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         8050
_refine_ls_number_parameters     492
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2613
_refine_ls_wR_factor_gt          0.2443
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.114
_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 -0.187245(19) -0.52744(5) 0.73293(3) 0.0606(2) Uani 1 1 d . . .
O1 O -0.32885(12) -0.0796(3) 0.3233(2) 0.0729(10) Uani 1 1 d . . .
O2 O -0.36414(16) 0.0138(3) 0.3857(3) 0.0895(13) Uani 1 1 d . . .
O1W O -0.17445(17) -0.6652(4) 0.6715(3) 0.0982(13) Uani 1 1 d . B .
N1 N -0.20676(14) -0.5987(4) 0.8111(2) 0.0713(12) Uani 1 1 d . B .
N2 N -0.12429(15) -0.5273(3) 0.7983(2) 0.0638(10) Uani 1 1 d . B .
C1 C -0.2294(2) -0.6870(5) 0.7976(4) 0.0847(17) Uani 1 1 d . . .
H1 H -0.2358 -0.7159 0.7508 0.102 Uiso 1 1 calc R B .
C2 C -0.2435(2) -0.7364(6) 0.8516(5) 0.102(2) Uani 1 1 d . B .
H2 H -0.2585 -0.7995 0.8413 0.122 Uiso 1 1 calc R . .
C3 C -0.2363(2) -0.6962(8) 0.9181(5) 0.112(3) Uani 1 1 d D . .
C4 C -0.2148(2) -0.6031(8) 0.9305(4) 0.111(3) Uani 1 1 d . B .
H4 H -0.2099 -0.5708 0.9761 0.134 Uiso 1 1 calc R . .
C5 C -0.2003(2) -0.5571(6) 0.8751(3) 0.0895(18) Uani 1 1 d . . .
H5 H -0.1854 -0.4938 0.8843 0.107 Uiso 1 1 calc R B .
C6 C -0.2508(3) -0.7575(9) 0.9703(4) 0.159(5) Uani 1 1 d D . .
H6 H -0.2639 -0.8204 0.9522 0.191 Uiso 1 1 calc R . .
C7 C -0.10155(17) -0.6122(4) 0.8189(3) 0.0707(13) Uani 1 1 d . . .
H7 H -0.1123 -0.6727 0.7936 0.085 Uiso 1 1 calc R B .
C8 C -0.06298(19) -0.6161(4) 0.8755(3) 0.0770(15) Uani 1 1 d . B .
H8 H -0.0477 -0.6784 0.8884 0.092 Uiso 1 1 calc R . .
C9 C -0.0466(2) -0.5295(5) 0.9134(3) 0.0762(15) Uani 1 1 d . . .
C10 C -0.0693(2) -0.4394(5) 0.8903(4) 0.0815(16) Uani 1 1 d . B .
H10 H -0.0586 -0.3775 0.9137 0.098 Uiso 1 1 calc R . .
C11 C -0.1080(2) -0.4420(4) 0.8325(3) 0.0733(14) Uani 1 1 d . . .
H11 H -0.1234 -0.3806 0.8167 0.088 Uiso 1 1 calc R B .
C12 C -0.0072(2) -0.5348(5) 0.9765(4) 0.0856(17) Uani 1 1 d . . .
H12 H 0.0095 -0.5960 0.9832 0.103 Uiso 1 1 calc R . .
C13 C -0.36947(16) -0.1634(4) 0.3907(3) 0.0633(12) Uani 1 1 d . . .
C14 C -0.3912(2) -0.1596(5) 0.4455(3) 0.0800(16) Uani 1 1 d . . .
H14 H -0.3965 -0.0966 0.4653 0.096 Uiso 1 1 calc R . .
C15 C -0.4046(2) -0.2468(5) 0.4703(4) 0.0937(19) Uani 1 1 d . . .
H15 H -0.4197 -0.2434 0.5070 0.112 Uiso 1 1 calc R . .
C16 C -0.3971(2) -0.3400(5) 0.4442(4) 0.094(2) Uani 1 1 d . B .
C17 C -0.3766(2) -0.3442(5) 0.3889(5) 0.102(2) Uani 1 1 d . . .
H17 H -0.3717 -0.4075 0.3692 0.122 Uiso 1 1 calc R . .
C18 C -0.3632(2) -0.2548(5) 0.3623(4) 0.0842(17) Uani 1 1 d . . .
H18 H -0.3495 -0.2577 0.3238 0.101 Uiso 1 1 calc R . .
C19 C -0.35301(16) -0.0683(5) 0.3660(3) 0.0665(13) Uani 1 1 d . . .
C20 C -0.4114(2) -0.4345(5) 0.4728(4) 0.0903(17) Uani 1 1 d . . .
H20A H -0.4435 -0.4295 0.4720 0.108 Uiso 1 1 calc R A 1
H20B H -0.4081 -0.4922 0.4420 0.108 Uiso 1 1 calc R A 1
O3 O -0.2561(3) -0.5325(10) 0.5729(5) 0.117(4) Uani 0.519(5) 1 d PDU B 1
O4 O -0.2479(7) -0.512(2) 0.6883(11) 0.070(4) Uani 0.519(5) 1 d PDU B 1
O5 O -0.4377(3) -0.3680(6) 0.7026(5) 0.053(2) Uani 0.519(5) 1 d PDU B 1
O6 O -0.3751(3) -0.4200(9) 0.7829(4) 0.105(3) Uani 0.519(5) 1 d PDU B 1
N3 N -0.3895(2) -0.4479(6) 0.5317(3) 0.0903(17) Uani 0.519(5) 1 d PGDU B 1
C21 C -0.40663(15) -0.4231(6) 0.5890(3) 0.051(2) Uani 0.519(5) 1 d PGDU B 1
H21 H -0.4371 -0.4024 0.5801 0.062 Uiso 0.519(5) 1 calc PR B 1
C22 C -0.37917(18) -0.4286(5) 0.6595(3) 0.0536(18) Uani 0.519(5) 1 d PGDU B 1
C23 C -0.33461(18) -0.4589(6) 0.6727(3) 0.053(2) Uani 0.519(5) 1 d PGDU B 1
H23 H -0.3158 -0.4627 0.7208 0.064 Uiso 0.519(5) 1 calc PR B 1
C24 C -0.31749(16) -0.4837(6) 0.6153(3) 0.062(2) Uani 0.519(5) 1 d PGDU B 1
C25 C -0.3449(2) -0.4782(5) 0.5448(3) 0.061(2) Uani 0.519(5) 1 d PGDU B 1
H25 H -0.3332 -0.4952 0.5056 0.073 Uiso 0.519(5) 1 calc PR B 1
C26 C -0.2699(4) -0.5165(10) 0.6257(8) 0.076(3) Uani 0.519(5) 1 d PDU B 1
C27 C -0.3986(4) -0.4029(9) 0.7201(6) 0.061(2) Uani 0.519(5) 1 d PDU B 1
O3A O -0.2543(8) -0.508(3) 0.6756(12) 0.078(5) Uani 0.481(5) 1 d PDU B 2
O4A O -0.2584(2) -0.4082(6) 0.7651(4) 0.075(2) Uani 0.481(5) 1 d PDU B 2
O5A O -0.4710(2) -0.3709(4) 0.6917(3) 0.0486(15) Uani 0.481(5) 1 d PDU B 2
O6A O -0.4183(3) -0.3973(7) 0.7960(4) 0.078(2) Uani 0.481(5) 1 d PDU B 2
N3A N -0.38705(18) -0.4359(5) 0.5687(2) 0.0524(19) Uani 0.481(5) 1 d PGDU B 2
C21A C -0.41591(14) -0.4162(6) 0.6111(3) 0.055(2) Uani 0.481(5) 1 d PGDU B 2
H21A H -0.4472 -0.4084 0.5891 0.066 Uiso 0.481(5) 1 calc PR B 2
C22A C -0.39891(18) -0.4079(6) 0.6856(3) 0.051(2) Uani 0.481(5) 1 d PGDU B 2
C23A C -0.35306(19) -0.4193(6) 0.7178(2) 0.054(2) Uani 0.481(5) 1 d PGDU B 2
H23A H -0.3414 -0.4136 0.7688 0.064 Uiso 0.481(5) 1 calc PR B 2
C24A C -0.32420(14) -0.4390(6) 0.6755(3) 0.053(2) Uani 0.481(5) 1 d PGDU B 2
C25A C -0.34119(17) -0.4473(5) 0.6009(3) 0.053(2) Uani 0.481(5) 1 d PGDU B 2
H25A H -0.3215 -0.4608 0.5720 0.064 Uiso 0.481(5) 1 calc PR B 2
C26A C -0.2748(3) -0.4542(8) 0.7082(6) 0.058(2) Uani 0.481(5) 1 d PDU B 2
C27A C -0.4319(4) -0.3916(10) 0.7291(7) 0.049(3) Uani 0.481(5) 1 d PDU B 2
Cu2 Cu -0.48137(3) -0.36911(6) 0.75959(5) 0.0403(3) Uani 0.50 1 d P B -1
N4 N -0.48950(15) -0.2206(2) 0.7467(3) 0.0538(9) Uani 0.50 1 d PG B -1
C28 C -0.46201(15) -0.1528(3) 0.7940(3) 0.0538(9) Uani 0.50 1 d PG B -1
H28 H -0.4381 -0.1770 0.8328 0.065 Uiso 0.50 1 calc PR B -1
C29 C -0.46953(18) -0.0496(3) 0.7846(3) 0.0538(9) Uani 0.50 1 d PG B -1
H29 H -0.4507 -0.0033 0.8170 0.065 Uiso 0.50 1 calc PR B -1
C30 C -0.5045(2) -0.0142(2) 0.7279(3) 0.0538(9) Uani 0.50 1 d PG B -1
C31 C -0.53205(18) -0.0820(3) 0.6806(3) 0.0538(9) Uani 0.50 1 d PG B -1
H31 H -0.5560 -0.0578 0.6418 0.065 Uiso 0.50 1 calc PR B -1
C32 C -0.52452(16) -0.1852(3) 0.6900(3) 0.0538(9) Uani 0.50 1 d PG B -1
H32 H -0.5433 -0.2316 0.6576 0.065 Uiso 0.50 1 calc PR B -1
C33 C -0.5116(3) 0.0959(6) 0.7164(6) 0.059(2) Uani 0.50 1 d P B -1
H33 H -0.5256 0.1196 0.6690 0.071 Uiso 0.50 1 calc PR B -1
C34 C -0.4995(2) 0.1624(4) 0.7692(3) 0.056(3) Uani 0.50 1 d PD B -1
H34 H -0.4852 0.1376 0.8162 0.068 Uiso 0.50 1 calc PR B -1
O2W O -0.4291(2) -0.3723(4) 0.8697(3) 0.0762(19) Uani 0.50 1 d PR B -1
C35 C -0.5065(2) 0.2730(2) 0.7608(2) 0.0526(9) Uani 0.50 1 d PGD B -1
C36 C -0.5075(2) 0.3192(3) 0.6956(2) 0.0526(9) Uani 0.50 1 d PG B -1
H36 H -0.5049 0.2797 0.6557 0.063 Uiso 0.50 1 calc PR B -1
C37 C -0.51223(15) 0.4234(3) 0.6886(2) 0.0526(9) Uani 0.50 1 d PG B -1
H37 H -0.5129 0.4550 0.6441 0.063 Uiso 0.50 1 calc PR B -1
N5 N -0.51598(18) 0.4813(2) 0.7469(2) 0.0526(9) Uani 0.50 1 d PG B -1
C38 C -0.51500(14) 0.4350(2) 0.8121(2) 0.0526(9) Uani 0.50 1 d PG B -1
H38 H -0.5176 0.4746 0.8519 0.063 Uiso 0.50 1 calc PR B -1
C39 C -0.51025(13) 0.3308(2) 0.8190(2) 0.0526(9) Uani 0.50 1 d PG B -1
H39 H -0.5096 0.2992 0.8636 0.063 Uiso 0.50 1 calc PR B -1
N6 N -0.5330(2) 0.3312(4) 0.9918(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O7 O -0.5018(2) 0.2898(5) 0.9999(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O8 O -0.5663(2) 0.3405(5) 0.9534(3) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O9 O -0.5189(3) 0.3641(6) 1.0689(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
N6A N -0.5330(2) 0.3312(4) 0.9918(2) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O7A O -0.5177(3) 0.4226(4) 0.9842(2) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O8A O -0.5610(3) 0.2635(5) 1.0182(3) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O9A O -0.56697(18) 0.3258(4) 0.9082(3) 0.168(6) Uani 0.408(14) 1 d PRD C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.845(19) . ?
Cu1 O1 1.931(3) 7_446 ?
Cu1 N2 2.005(5) . ?
Cu1 N1 2.006(4) . ?
Cu1 O3A 2.08(2) . ?
Cu1 O1W 2.268(4) . ?
O1 C19 1.264(6) . ?
O1 Cu1 1.931(3) 7_446 ?
O2 C19 1.232(7) . ?
N1 C5 1.315(8) . ?
N1 C1 1.350(8) . ?
N2 C7 1.327(7) . ?
N2 C11 1.334(7) . ?
C1 C2 1.397(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.347(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(13) . ?
C3 C6 1.456(8) . ?
C4 C5 1.404(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.147(15) 7_437 ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(9) . ?
C9 C12 1.466(9) . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C12 1.283(13) 5_547 ?
C12 H12 0.9500 . ?
C13 C18 1.365(8) . ?
C13 C14 1.400(7) . ?
C13 C19 1.486(8) . ?
C14 C15 1.358(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(9) . ?
C16 C20 1.483(9) . ?
C17 C18 1.399(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 N3 1.162(9) . ?
C20 N3A 1.792(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O3 C26 1.226(14) . ?
O4 C26 1.212(19) . ?
O5 C27 1.252(14) . ?
O5 Cu2 1.961(9) . ?
O6 C27 1.248(12) . ?
N3 C21 1.3900 . ?
N3 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 C27 1.491(11) . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C26 1.493(10) . ?
C25 H25 0.9500 . ?
O3A C26A 1.24(2) . ?
O4A C26A 1.233(12) . ?
O5A C27A 1.255(15) . ?
O6A C27A 1.243(13) . ?
N3A C21A 1.3900 . ?
N3A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.504(12) . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A C26A 1.496(9) . ?
C25A H25A 0.9500 . ?
Cu2 N4 1.989(3) . ?
Cu2 O2W 2.284(6) . ?
N4 C28 1.3900 . ?
N4 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 C33 1.483(9) . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.318(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.482(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C39 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 N5 1.3900 . ?
C37 H37 0.9500 . ?
N5 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N6 O7 1.0818 . ?
N6 O8 1.0950 . ?
N6 O9 1.4910 . ?
N6A O7A 1.3221 . ?
N6A O8A 1.4328 . ?
N6A O9A 1.6628 . ?

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 Cu1 O1 92.5(9) . 7_446 ?
O4 Cu1 N2 167.8(7) . . ?
O1 Cu1 N2 89.73(16) 7_446 . ?
O4 Cu1 N1 85.6(8) . . ?
O1 Cu1 N1 160.7(2) 7_446 . ?
N2 Cu1 N1 88.30(18) . . ?
O4 Cu1 O3A 4.3(14) . . ?
O1 Cu1 O3A 89.2(11) 7_446 . ?
N2 Cu1 O3A 170.6(7) . . ?
N1 Cu1 O3A 89.6(9) . . ?
O4 Cu1 O1W 98.5(8) . . ?
O1 Cu1 O1W 100.90(17) 7_446 . ?
N2 Cu1 O1W 92.84(18) . . ?
N1 Cu1 O1W 98.34(19) . . ?
O3A Cu1 O1W 96.5(7) . . ?
C19 O1 Cu1 124.6(4) . 7_446 ?
C5 N1 C1 118.6(5) . . ?
C5 N1 Cu1 120.5(4) . . ?
C1 N1 Cu1 120.7(4) . . ?
C7 N2 C11 118.3(5) . . ?
C7 N2 Cu1 121.9(4) . . ?
C11 N2 Cu1 118.6(4) . . ?
N1 C1 C2 121.0(7) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 121.3(8) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 117.3(6) . . ?
C2 C3 C6 115.8(9) . . ?
C4 C3 C6 126.9(9) . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C6 C3 130.9(16) 7_437 . ?
C6 C6 H6 114.6 7_437 . ?
C3 C6 H6 114.6 . . ?
N2 C7 C8 122.7(5) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 117.7(6) . . ?
C8 C9 C12 119.9(5) . . ?
C10 C9 C12 122.4(6) . . ?
C11 C10 C9 118.7(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N2 C11 C10 122.6(5) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C12 C12 C9 126.6(8) 5_547 . ?
C12 C12 H12 116.7 5_547 . ?
C9 C12 H12 116.7 . . ?
C18 C13 C14 119.0(5) . . ?
C18 C13 C19 121.6(5) . . ?
C14 C13 C19 119.4(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 122.5(6) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 118.4(6) . . ?
C15 C16 C20 121.6(6) . . ?
C17 C16 C20 119.9(6) . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.0(5) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O2 C19 O1 124.9(5) . . ?
O2 C19 C13 119.9(5) . . ?
O1 C19 C13 115.1(5) . . ?
N3 C20 C16 109.8(7) . . ?
N3 C20 N3A 13.4(4) . . ?
C16 C20 N3A 108.0(5) . . ?
N3 C20 H20A 109.7 . . ?
C16 C20 H20A 109.7 . . ?
N3A C20 H20A 98.7 . . ?
N3 C20 H20B 109.7 . . ?
C16 C20 H20B 109.7 . . ?
N3A C20 H20B 121.7 . . ?
H20A C20 H20B 108.2 . . ?
C26 O4 Cu1 132.7(16) . . ?
C27 O5 Cu2 127.6(7) . . ?
C20 N3 C21 119.5(6) . . ?
C20 N3 C25 120.2(6) . . ?
C21 N3 C25 120.0 . . ?
N3 C21 C22 120.0 . . ?
N3 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C27 118.9(5) . . ?
C23 C22 C27 121.1(5) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C26 122.7(7) . . ?
C25 C24 C26 117.3(7) . . ?
C24 C25 N3 120.0 . . ?
C24 C25 H25 120.0 . . ?
N3 C25 H25 120.0 . . ?
O4 C26 O3 127.2(14) . . ?
O4 C26 C24 112.4(12) . . ?
O3 C26 C24 119.8(11) . . ?
O6 C27 O5 126.1(11) . . ?
O6 C27 C22 117.7(9) . . ?
O5 C27 C22 116.2(9) . . ?
C26A O3A Cu1 112.2(14) . . ?
C21A N3A C25A 120.0 . . ?
C21A N3A C20 116.6(4) . . ?
C25A N3A C20 123.2(4) . . ?
N3A C21A C22A 120.0 . . ?
N3A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C27A 117.7(6) . . ?
C23A C22A C27A 122.2(6) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C26A 121.6(5) . . ?
C25A C24A C26A 118.4(5) . . ?
C24A C25A N3A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N3A C25A H25A 120.0 . . ?
O4A C26A O3A 126.4(13) . . ?
O4A C26A C24A 115.5(8) . . ?
O3A C26A C24A 118.1(12) . . ?
O6A C27A O5A 127.1(11) . . ?
O6A C27A C22A 118.8(10) . . ?
O5A C27A C22A 114.1(9) . . ?
O5 Cu2 N4 90.3(3) . . ?
O5 Cu2 O2W 95.7(3) . . ?
N4 Cu2 O2W 99.6(2) . . ?
C28 N4 C32 120.0 . . ?
C28 N4 Cu2 121.6(3) . . ?
C32 N4 Cu2 118.4(3) . . ?
C29 C28 N4 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 120.0(5) . . ?
C31 C30 C33 120.0(5) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 N4 120.0 . . ?
C31 C32 H32 120.0 . . ?
N4 C32 H32 120.0 . . ?
C34 C33 C30 122.9(8) . . ?
C34 C33 H33 118.5 . . ?
C30 C33 H33 118.5 . . ?
C33 C34 C35 125.0(6) . . ?
C33 C34 H34 117.5 . . ?
C35 C34 H34 117.5 . . ?
C36 C35 C39 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C39 C35 C34 119.9(3) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N5 120.0 . . ?
C36 C37 H37 120.0 . . ?
N5 C37 H37 120.0 . . ?
C38 N5 C37 120.0 . . ?
N5 C38 C39 120.0 . . ?
N5 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C35 120.0 . . ?
C38 C39 H39 120.0 . . ?
C35 C39 H39 120.0 . . ?
O7 N6 O8 141.8 . . ?
O7 N6 O9 90.1 . . ?
O8 N6 O9 127.0 . . ?
O7A N6A O8A 151.9 . . ?
O7A N6A O9A 94.7 . . ?
O8A N6A O9A 92.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu1 N1 C5 -110.4(9) . . . . ?
O1 Cu1 N1 C5 -25.3(8) 7_446 . . . ?
N2 Cu1 N1 C5 59.0(5) . . . . ?
O3A Cu1 N1 C5 -111.8(9) . . . . ?
O1W Cu1 N1 C5 151.6(5) . . . . ?
O4 Cu1 N1 C1 65.1(9) . . . . ?
O1 Cu1 N1 C1 150.2(5) 7_446 . . . ?
N2 Cu1 N1 C1 -125.4(4) . . . . ?
O3A Cu1 N1 C1 63.7(9) . . . . ?
O1W Cu1 N1 C1 -32.8(5) . . . . ?
O4 Cu1 N2 C7 125(4) . . . . ?
O1 Cu1 N2 C7 -134.5(4) 7_446 . . . ?
N1 Cu1 N2 C7 64.7(4) . . . . ?
O3A Cu1 N2 C7 142(6) . . . . ?
O1W Cu1 N2 C7 -33.6(4) . . . . ?
O4 Cu1 N2 C11 -43(4) . . . . ?
O1 Cu1 N2 C11 58.1(4) 7_446 . . . ?
N1 Cu1 N2 C11 -102.7(4) . . . . ?
O3A Cu1 N2 C11 -25(6) . . . . ?
O1W Cu1 N2 C11 159.0(4) . . . . ?
C5 N1 C1 C2 -3.6(9) . . . . ?
Cu1 N1 C1 C2 -179.3(5) . . . . ?
N1 C1 C2 C3 2.1(10) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C1 C2 C3 C6 -177.3(6) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C6 C3 C4 C5 175.7(7) . . . . ?
C1 N1 C5 C4 2.3(10) . . . . ?
Cu1 N1 C5 C4 177.9(5) . . . . ?
C3 C4 C5 N1 0.7(11) . . . . ?
C2 C3 C6 C6 -179.5(12) . . . 7_437 ?
C4 C3 C6 C6 2.5(18) . . . 7_437 ?
C11 N2 C7 C8 2.4(8) . . . . ?
Cu1 N2 C7 C8 -165.1(4) . . . . ?
N2 C7 C8 C9 0.2(9) . . . . ?
C7 C8 C9 C10 -2.5(9) . . . . ?
C7 C8 C9 C12 176.1(6) . . . . ?
C8 C9 C10 C11 2.3(10) . . . . ?
C12 C9 C10 C11 -176.3(6) . . . . ?
C7 N2 C11 C10 -2.6(9) . . . . ?
Cu1 N2 C11 C10 165.3(5) . . . . ?
C9 C10 C11 N2 0.2(10) . . . . ?
C8 C9 C12 C12 -167.4(10) . . . 5_547 ?
C10 C9 C12 C12 11.1(14) . . . 5_547 ?
C18 C13 C14 C15 1.5(9) . . . . ?
C19 C13 C14 C15 -177.3(6) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 C17 -2.4(12) . . . . ?
C14 C15 C16 C20 179.0(7) . . . . ?
C15 C16 C17 C18 1.4(12) . . . . ?
C20 C16 C17 C18 -179.9(7) . . . . ?
C14 C13 C18 C17 -2.4(9) . . . . ?
C19 C13 C18 C17 176.4(6) . . . . ?
C16 C17 C18 C13 1.0(11) . . . . ?
Cu1 O1 C19 O2 -11.2(8) 7_446 . . . ?
Cu1 O1 C19 C13 166.9(3) 7_446 . . . ?
C18 C13 C19 O2 170.7(6) . . . . ?
C14 C13 C19 O2 -10.6(8) . . . . ?
C18 C13 C19 O1 -7.5(7) . . . . ?
C14 C13 C19 O1 171.3(5) . . . . ?
C15 C16 C20 N3 -69.2(10) . . . . ?
C17 C16 C20 N3 112.2(9) . . . . ?
C15 C16 C20 N3A -55.1(9) . . . . ?
C17 C16 C20 N3A 126.3(7) . . . . ?
O1 Cu1 O4 C26 58(3) 7_446 . . . ?
N2 Cu1 O4 C26 158(2) . . . . ?
N1 Cu1 O4 C26 -141(3) . . . . ?
O3A Cu1 O4 C26 19(22) . . . . ?
O1W Cu1 O4 C26 -43(3) . . . . ?
C16 C20 N3 C21 100.4(6) . . . . ?
N3A C20 N3 C21 15.8(18) . . . . ?
C16 C20 N3 C25 -72.8(8) . . . . ?
N3A C20 N3 C25 -157(3) . . . . ?
C20 N3 C21 C22 -173.2(9) . . . . ?
C25 N3 C21 C22 0.0 . . . . ?
N3 C21 C22 C23 0.0 . . . . ?
N3 C21 C22 C27 -179.2(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C27 C22 C23 C24 179.2(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C26 179.8(9) . . . . ?
C23 C24 C25 N3 0.0 . . . . ?
C26 C24 C25 N3 -179.8(8) . . . . ?
C20 N3 C25 C24 173.1(9) . . . . ?
C21 N3 C25 C24 0.0 . . . . ?
Cu1 O4 C26 O3 -1(4) . . . . ?
Cu1 O4 C26 C24 -172(2) . . . . ?
C23 C24 C26 O4 -5(2) . . . . ?
C25 C24 C26 O4 175.0(18) . . . . ?
C23 C24 C26 O3 -176.3(11) . . . . ?
C25 C24 C26 O3 3.4(16) . . . . ?
Cu2 O5 C27 O6 -21(2) . . . . ?
Cu2 O5 C27 C22 157.1(7) . . . . ?
C21 C22 C27 O6 171.5(9) . . . . ?
C23 C22 C27 O6 -7.7(14) . . . . ?
C21 C22 C27 O5 -6.9(14) . . . . ?
C23 C22 C27 O5 174.0(8) . . . . ?
O4 Cu1 O3A C26A 44(22) . . . . ?
O1 Cu1 O3A C26A -97(2) 7_446 . . . ?
N2 Cu1 O3A C26A -14(9) . . . . ?
N1 Cu1 O3A C26A 64(2) . . . . ?
O1W Cu1 O3A C26A 162(2) . . . . ?
N3 C20 N3A C21A -155(2) . . . . ?
C16 C20 N3A C21A 105.5(5) . . . . ?
N3 C20 N3A C25A 31(2) . . . . ?
C16 C20 N3A C25A -69.2(6) . . . . ?
C25A N3A C21A C22A 0.0 . . . . ?
C20 N3A C21A C22A -174.8(5) . . . . ?
N3A C21A C22A C23A 0.0 . . . . ?
N3A C21A C22A C27A -177.0(9) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C27A C22A C23A C24A 176.9(9) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A C26A -178.5(8) . . . . ?
C23A C24A C25A N3A 0.0 . . . . ?
C26A C24A C25A N3A 178.6(8) . . . . ?
C21A N3A C25A C24A 0.0 . . . . ?
C20 N3A C25A C24A 174.5(5) . . . . ?
Cu1 O3A C26A O4A 6(3) . . . . ?
Cu1 O3A C26A C24A -176.2(11) . . . . ?
C23A C24A C26A O4A -30.1(11) . . . . ?
C25A C24A C26A O4A 151.4(7) . . . . ?
C23A C24A C26A O3A 152(2) . . . . ?
C25A C24A C26A O3A -27(2) . . . . ?
C21A C22A C27A O6A 170.6(9) . . . . ?
C23A C22A C27A O6A -6.4(15) . . . . ?
C21A C22A C27A O5A -11.1(13) . . . . ?
C23A C22A C27A O5A 172.0(7) . . . . ?
C27 O5 Cu2 N4 126.8(11) . . . . ?
C27 O5 Cu2 O2W 27.1(11) . . . . ?
O5 Cu2 N4 C28 -87.9(4) . . . . ?
O2W Cu2 N4 C28 7.9(4) . . . . ?
O5 Cu2 N4 C32 94.1(4) . . . . ?
O2W Cu2 N4 C32 -170.1(3) . . . . ?
C32 N4 C28 C29 0.0 . . . . ?
Cu2 N4 C28 C29 -178.0(4) . . . . ?
N4 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C33 -178.0(7) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C33 C30 C31 C32 178.0(7) . . . . ?
C30 C31 C32 N4 0.0 . . . . ?
C28 N4 C32 C31 0.0 . . . . ?
Cu2 N4 C32 C31 178.1(4) . . . . ?
C29 C30 C33 C34 -27.2(11) . . . . ?
C31 C30 C33 C34 154.8(7) . . . . ?
C30 C33 C34 C35 -179.0(7) . . . . ?
C33 C34 C35 C36 -29.2(9) . . . . ?
C33 C34 C35 C39 153.4(7) . . . . ?
C39 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 -177.4(6) . . . . ?
C35 C36 C37 N5 0.0 . . . . ?
C36 C37 N5 C38 0.0 . . . . ?
C37 N5 C38 C39 0.0 . . . . ?
N5 C38 C39 C35 0.0 . . . . ?
C36 C35 C39 C38 0.0 . . . . ?
C34 C35 C39 C38 177.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS
# 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 0.250 -0.250 0.500 260 53 ' '
2 0.250 0.250 1.000 260 53 ' '
3 0.750 -0.250 0.000 260 53 ' '
4 0.750 0.250 0.500 260 53 ' '
_platon_squeeze_details          ?








_database_code_depnum_ccdc_archive 'CCDC 982020'
