# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f2
_database_code_depnum_ccdc_archive 'CCDC 939989'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_date             11-07-2007
_audit_creation_method           'SHELXL-97, STOE X-RED'

#==============================================================================
# Debut du fichier *.CIF produit par Shelx Acta
#==============================================================================
# These CIF file from bce = f2

#==============================================================================
# 5. CHEMICAL DATA
#============================================================================== 
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 Cu2 N8 O2'
_chemical_formula_sum            'C25 H20 Cu2 N8 O2'
_chemical_formula_weight         591.57

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

#=============================================================================
# 6. CRYSTAL DATA
#=============================================================================

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   11.415(3)
_cell_length_b                   7.683(3)
_cell_length_c                   13.493(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(2)
_cell_angle_gamma                90.00
_cell_volume                     1177.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16665
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.01

_exptl_crystal_description       platelet
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'Crysalis (Version 1.171.35) from Agilent'

_exptl_special_details           
; 
I did the indexing, integration and scaling of the
data (ie semi-emirical absorption correction) using
the Crysalis program. 
Structure solution and refinement was done with SIR-2004 and
then SHELXL-97.
;
#==============================================================================
# 7. EXPERIMENTAL DATA
#==============================================================================

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.69711
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline SNBL'
_diffrn_source_details           'synchrotron radiation'
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Pilatus 2M Pixel Detector(Dectris)'
_diffrn_measurement_method       '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            16665
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         26.01
_reflns_number_total             4606
_reflns_number_gt                4356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis (Version 1.171.35) from Agilent'
_computing_cell_refinement       'Crysalis (Version 1.171.35) from Agilent'
_computing_data_reduction        'Crysalis (Version 1.171.35) from Agilent'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'

#==============================================================================
# 8. REFINEMENT DATA
#==============================================================================

_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)+(0.0557P)²+0.1892P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_number_reflns         4606
_refine_ls_number_parameters     334
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================
#             9. Atomic Co-ordinates and Displacement Parameters              =
#==============================================================================

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 0.21155(4) 0.36891(6) 0.12869(3) 0.01367(13) Uani 1 1 d . . .
Cu2 Cu -0.00335(4) 0.19538(7) 0.00035(4) 0.01231(13) Uani 1 1 d . . .
O1 O 0.0494(2) 0.3103(4) 0.1474(2) 0.0153(6) Uani 1 1 d . . .
O2 O 0.1710(2) 0.2380(4) 0.0030(2) 0.0155(6) Uani 1 1 d U . .
N1 N 0.2320(3) 0.4662(5) 0.2647(2) 0.0155(7) Uani 1 1 d . . .
N2 N 0.3765(3) 0.3918(5) 0.0938(2) 0.0157(7) Uani 1 1 d . . .
N3 N 0.1660(3) 0.6285(4) 0.0408(3) 0.0176(9) Uani 1 1 d . . .
N4 N 0.2474(3) 0.7183(5) 0.0194(2) 0.0182(7) Uani 1 1 d . . .
N5 N 0.3289(3) 0.8008(5) -0.0003(3) 0.0268(9) Uani 1 1 d . . .
N6 N -0.0342(3) 0.4443(5) -0.0550(2) 0.0155(7) Uani 1 1 d . . .
N7 N -0.1097(3) 0.4533(5) -0.1277(2) 0.0172(7) Uani 1 1 d . . .
N8 N -0.1810(3) 0.4602(6) -0.1949(3) 0.0259(8) Uani 1 1 d . . .
C1 C 0.3429(4) 0.5644(6) 0.2927(3) 0.0233(10) Uani 1 1 d . . .
H1A H 0.3471 0.5963 0.3625 0.028 Uiso 1 1 calc R . .
H1B H 0.3430 0.6705 0.2537 0.028 Uiso 1 1 calc R . .
C2 C 0.4500(3) 0.4545(7) 0.2742(3) 0.0211(9) Uani 1 1 d . . .
H2A H 0.5181 0.4993 0.3150 0.025 Uiso 1 1 calc R . .
H2B H 0.4369 0.3361 0.2956 0.025 Uiso 1 1 calc R . .
C3 C 0.4774(3) 0.4511(7) 0.1663(3) 0.0230(9) Uani 1 1 d . . .
H3A H 0.5006 0.5671 0.1476 0.028 Uiso 1 1 calc R . .
H3B H 0.5439 0.3743 0.1607 0.028 Uiso 1 1 calc R . .
C10 C 0.1543(3) 0.4631(6) 0.3298(3) 0.0171(8) Uani 1 1 d . . .
H10 H 0.1760 0.5184 0.3901 0.021 Uiso 1 1 calc R . .
C11 C 0.0385(3) 0.3842(6) 0.3194(3) 0.0154(8) Uani 1 1 d . . .
C12 C -0.0340(3) 0.3882(6) 0.4033(3) 0.0164(8) Uani 1 1 d . . .
C13 C 0.0058(4) 0.4511(8) 0.4991(3) 0.0199(8) Uani 1 1 d . . .
H13 H 0.0832 0.4891 0.5114 0.024 Uiso 1 1 calc R . .
C14 C -0.0674(4) 0.4579(6) 0.5755(3) 0.0218(9) Uani 1 1 d . . .
H14 H -0.0387 0.5006 0.6376 0.026 Uiso 1 1 calc R . .
C15 C -0.1854(4) 0.4004(6) 0.5593(3) 0.0237(10) Uani 1 1 d . . .
H15 H -0.2347 0.4081 0.6101 0.028 Uiso 1 1 calc R . .
C16 C -0.2269(4) 0.3332(5) 0.4683(3) 0.0196(9) Uani 1 1 d . . .
H16 H -0.3040 0.2931 0.4581 0.024 Uiso 1 1 calc R . .
C17 C -0.1521(4) 0.3241(5) 0.3887(3) 0.0178(9) Uani 1 1 d . . .
C18 C -0.1944(3) 0.2457(6) 0.2958(3) 0.0175(9) Uani 1 1 d . . .
H18 H -0.2705 0.2013 0.2873 0.021 Uiso 1 1 calc R . .
C19 C -0.1243(4) 0.2351(5) 0.2192(3) 0.0169(9) Uani 1 1 d . . .
H19 H -0.1523 0.1783 0.1608 0.020 Uiso 1 1 calc R . .
C20 C -0.0089(3) 0.3095(5) 0.2272(3) 0.0135(8) Uani 1 1 d . . .
C30 C 0.4008(3) 0.3943(5) 0.0011(3) 0.0165(8) Uani 1 1 d U . .
H30 H 0.4760 0.4324 -0.0092 0.020 Uiso 1 1 calc R . .
C31 C 0.3266(3) 0.3459(5) -0.0876(3) 0.0138(8) Uani 1 1 d U . .
C32 C 0.3701(3) 0.3733(6) -0.1854(3) 0.0172(8) Uani 1 1 d U . .
C33 C 0.4795(3) 0.4557(6) -0.1996(3) 0.0201(9) Uani 1 1 d . . .
H33 H 0.5266 0.4974 -0.1446 0.024 Uiso 1 1 calc R . .
C34 C 0.5171(4) 0.4748(6) -0.2937(4) 0.0237(10) Uani 1 1 d . . .
H34 H 0.5894 0.5274 -0.3003 0.028 Uiso 1 1 calc R . .
C35 C 0.4481(4) 0.4161(6) -0.3796(3) 0.0252(10) Uani 1 1 d . . .
H35 H 0.4743 0.4300 -0.4423 0.030 Uiso 1 1 calc R . .
C36 C 0.3411(4) 0.3378(6) -0.3695(3) 0.0241(10) Uani 1 1 d . . .
H36 H 0.2947 0.2997 -0.4258 0.029 Uiso 1 1 calc R . .
C37 C 0.3009(4) 0.3147(5) -0.2731(3) 0.0186(9) Uani 1 1 d . . .
C38 C 0.1895(4) 0.2323(6) -0.2643(3) 0.0215(9) Uani 1 1 d . . .
H38 H 0.1439 0.1959 -0.3214 0.026 Uiso 1 1 calc R . .
C39 C 0.1493(3) 0.2066(6) -0.1728(3) 0.0169(8) Uani 1 1 d . . .
H39 H 0.0780 0.1499 -0.1685 0.020 Uiso 1 1 calc R . .
C40 C 0.2163(3) 0.2663(5) -0.0836(3) 0.0156(8) Uani 1 1 d U . .

#==============================================================================
#                     10. Anisotropic Displacement Parameters                 =
#==============================================================================


_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. 
;

#==============================================================================
#                               11. Bond Lengths                              =
#==============================================================================

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.946(3) . ?
Cu1 N1 1.974(3) . ?
Cu1 O2 1.987(3) . ?
Cu1 N2 1.992(3) . ?
Cu1 N3 2.353(4) . ?
Cu2 N3 1.954(4) 2_545 ?
Cu2 O2 2.014(3) . ?
Cu2 N6 2.071(4) . ?
Cu2 N6 2.094(4) 2_545 ?
Cu2 O1 2.202(3) . ?
O1 C20 1.320(5) . ?
O2 C40 1.341(5) . ?
N1 C10 1.309(5) . ?
N1 C1 1.490(5) . ?
N2 C30 1.308(5) . ?
N2 C3 1.507(5) . ?
N3 N4 1.215(5) . ?
N3 Cu2 1.954(4) 2 ?
N4 N5 1.177(5) . ?
N6 N7 1.242(5) . ?
N6 Cu2 2.094(4) 2 ?
N7 N8 1.160(5) . ?
C1 C2 1.526(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.520(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C10 C11 1.448(5) . ?
C10 H10 0.9300 . ?
C11 C20 1.427(6) . ?
C11 C12 1.467(5) . ?
C12 C13 1.413(6) . ?
C12 C17 1.431(6) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.414(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.437(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.432(6) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.430(5) . ?
C19 H19 0.9300 . ?
C30 C31 1.446(6) . ?
C30 H30 0.9300 . ?
C31 C40 1.406(5) . ?
C31 C32 1.469(5) . ?
C32 C33 1.430(6) . ?
C32 C37 1.430(6) . ?
C33 C34 1.387(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.431(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.436(6) . ?
C38 C39 1.373(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.437(6) . ?
C39 H39 0.9300 . ?

#==============================================================================
#                                 12. Bond Angles                             =
#==============================================================================

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 N1 89.70(13) . . ?
O1 Cu1 O2 81.28(11) . . ?
N1 Cu1 O2 168.99(13) . . ?
O1 Cu1 N2 169.77(13) . . ?
N1 Cu1 N2 99.06(14) . . ?
O2 Cu1 N2 89.41(13) . . ?
O1 Cu1 N3 95.49(13) . . ?
N1 Cu1 N3 98.51(14) . . ?
O2 Cu1 N3 88.69(13) . . ?
N2 Cu1 N3 88.48(13) . . ?
N3 Cu2 O2 163.28(14) 2_545 . ?
N3 Cu2 N6 90.98(13) 2_545 . ?
O2 Cu2 N6 89.36(12) . . ?
N3 Cu2 N6 90.80(14) 2_545 2_545 ?
O2 Cu2 N6 88.62(12) . 2_545 ?
N6 Cu2 N6 177.90(3) . 2_545 ?
N3 Cu2 O1 122.01(14) 2_545 . ?
O2 Cu2 O1 74.70(11) . . ?
N6 Cu2 O1 88.67(12) . . ?
N6 Cu2 O1 91.33(12) 2_545 . ?
C20 O1 Cu1 132.0(3) . . ?
C20 O1 Cu2 128.2(2) . . ?
Cu1 O1 Cu2 98.94(11) . . ?
C40 O2 Cu1 125.8(3) . . ?
C40 O2 Cu2 118.4(3) . . ?
Cu1 O2 Cu2 104.18(12) . . ?
C10 N1 C1 117.0(3) . . ?
C10 N1 Cu1 126.2(3) . . ?
C1 N1 Cu1 116.6(3) . . ?
C30 N2 C3 113.3(3) . . ?
C30 N2 Cu1 121.4(3) . . ?
C3 N2 Cu1 123.6(2) . . ?
N4 N3 Cu2 120.7(3) . 2 ?
N4 N3 Cu1 117.7(3) . . ?
Cu2 N3 Cu1 121.55(16) 2 . ?
N5 N4 N3 177.7(5) . . ?
N7 N6 Cu2 114.6(3) . . ?
N7 N6 Cu2 109.2(3) . 2 ?
Cu2 N6 Cu2 134.57(16) . 2 ?
N8 N7 N6 179.1(5) . . ?
N1 C1 C2 110.6(4) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C1 114.1(4) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C2 114.3(3) . . ?
N2 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C10 C11 127.9(4) . . ?
N1 C10 H10 116.0 . . ?
C11 C10 H10 116.0 . . ?
C20 C11 C10 121.2(3) . . ?
C20 C11 C12 119.1(3) . . ?
C10 C11 C12 119.6(4) . . ?
C13 C12 C17 117.3(4) . . ?
C13 C12 C11 123.9(4) . . ?
C17 C12 C11 118.8(4) . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C18 119.9(4) . . ?
C12 C17 C16 120.0(4) . . ?
C18 C17 C16 120.1(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
O1 C20 C11 122.0(3) . . ?
O1 C20 C19 118.3(4) . . ?
C11 C20 C19 119.7(4) . . ?
N2 C30 C31 128.7(4) . . ?
N2 C30 H30 115.6 . . ?
C31 C30 H30 115.6 . . ?
C40 C31 C30 122.3(4) . . ?
C40 C31 C32 118.6(4) . . ?
C30 C31 C32 119.0(3) . . ?
C33 C32 C37 116.5(4) . . ?
C33 C32 C31 124.1(4) . . ?
C37 C32 C31 119.4(4) . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.8(4) . . ?
C32 C37 C38 119.5(4) . . ?
C36 C37 C38 119.7(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
O2 C40 C31 121.8(4) . . ?
O2 C40 C39 117.3(4) . . ?
C31 C40 C39 120.8(4) . . ?

#==============================================================================
#                               13. Torsion Angles                            =
#==============================================================================

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
N1 Cu1 O1 C20 -11.0(3) . . . . ?
O2 Cu1 O1 C20 162.7(3) . . . . ?
N2 Cu1 O1 C20 138.0(7) . . . . ?
N3 Cu1 O1 C20 -109.5(3) . . . . ?
N1 Cu1 O1 Cu2 179.33(13) . . . . ?
O2 Cu1 O1 Cu2 -7.01(12) . . . . ?
N2 Cu1 O1 Cu2 -31.6(8) . . . . ?
N3 Cu1 O1 Cu2 80.82(13) . . . . ?
N3 Cu2 O1 C20 16.8(4) 2_545 . . . ?
O2 Cu2 O1 C20 -163.2(3) . . . . ?
N6 Cu2 O1 C20 107.1(3) . . . . ?
N6 Cu2 O1 C20 -75.0(3) 2_545 . . . ?
N3 Cu2 O1 Cu1 -172.94(13) 2_545 . . . ?
O2 Cu2 O1 Cu1 7.09(12) . . . . ?
N6 Cu2 O1 Cu1 -82.61(13) . . . . ?
N6 Cu2 O1 Cu1 95.29(13) 2_545 . . . ?
O1 Cu1 O2 C40 149.6(3) . . . . ?
N1 Cu1 O2 C40 -175.0(6) . . . . ?
N2 Cu1 O2 C40 -34.6(3) . . . . ?
N3 Cu1 O2 C40 53.9(3) . . . . ?
O1 Cu1 O2 Cu2 7.81(13) . . . . ?
N1 Cu1 O2 Cu2 43.1(7) . . . . ?
N2 Cu1 O2 Cu2 -176.44(14) . . . . ?
N3 Cu1 O2 Cu2 -87.95(14) . . . . ?
N3 Cu2 O2 C40 27.8(6) 2_545 . . . ?
N6 Cu2 O2 C40 -63.5(3) . . . . ?
N6 Cu2 O2 C40 115.9(3) 2_545 . . . ?
O1 Cu2 O2 C40 -152.3(3) . . . . ?
N3 Cu2 O2 Cu1 173.0(4) 2_545 . . . ?
N6 Cu2 O2 Cu1 81.73(14) . . . . ?
N6 Cu2 O2 Cu1 -98.83(14) 2_545 . . . ?
O1 Cu2 O2 Cu1 -7.07(12) . . . . ?
O1 Cu1 N1 C10 4.3(4) . . . . ?
O2 Cu1 N1 C10 -30.6(9) . . . . ?
N2 Cu1 N1 C10 -170.4(4) . . . . ?
N3 Cu1 N1 C10 99.8(4) . . . . ?
O1 Cu1 N1 C1 -170.6(3) . . . . ?
O2 Cu1 N1 C1 154.6(6) . . . . ?
N2 Cu1 N1 C1 14.7(3) . . . . ?
N3 Cu1 N1 C1 -75.1(3) . . . . ?
O1 Cu1 N2 C30 52.8(9) . . . . ?
N1 Cu1 N2 C30 -158.6(3) . . . . ?
O2 Cu1 N2 C30 28.5(3) . . . . ?
N3 Cu1 N2 C30 -60.2(3) . . . . ?
O1 Cu1 N2 C3 -142.9(7) . . . . ?
N1 Cu1 N2 C3 5.7(4) . . . . ?
O2 Cu1 N2 C3 -167.2(3) . . . . ?
N3 Cu1 N2 C3 104.1(3) . . . . ?
O1 Cu1 N3 N4 174.8(3) . . . . ?
N1 Cu1 N3 N4 84.3(3) . . . . ?
O2 Cu1 N3 N4 -104.1(3) . . . . ?
N2 Cu1 N3 N4 -14.6(3) . . . . ?
O1 Cu1 N3 Cu2 -7.0(2) . . . 2 ?
N1 Cu1 N3 Cu2 -97.5(2) . . . 2 ?
O2 Cu1 N3 Cu2 74.1(2) . . . 2 ?
N2 Cu1 N3 Cu2 163.5(2) . . . 2 ?
N3 Cu2 N6 N7 -30.5(3) 2_545 . . . ?
O2 Cu2 N6 N7 132.8(3) . . . . ?
O1 Cu2 N6 N7 -152.5(3) . . . . ?
N3 Cu2 N6 Cu2 133.0(2) 2_545 . . 2 ?
O2 Cu2 N6 Cu2 -63.7(2) . . . 2 ?
O1 Cu2 N6 Cu2 11.0(2) . . . 2 ?
C10 N1 C1 C2 130.9(4) . . . . ?
Cu1 N1 C1 C2 -53.8(4) . . . . ?
N1 C1 C2 C3 80.1(5) . . . . ?
C30 N2 C3 C2 178.3(4) . . . . ?
Cu1 N2 C3 C2 12.8(5) . . . . ?
C1 C2 C3 N2 -55.7(6) . . . . ?
C1 N1 C10 C11 177.1(4) . . . . ?
Cu1 N1 C10 C11 2.3(7) . . . . ?
N1 C10 C11 C20 -5.7(7) . . . . ?
N1 C10 C11 C12 177.2(4) . . . . ?
C20 C11 C12 C13 176.8(5) . . . . ?
C10 C11 C12 C13 -6.0(7) . . . . ?
C20 C11 C12 C17 -2.9(6) . . . . ?
C10 C11 C12 C17 174.3(4) . . . . ?
C17 C12 C13 C14 -2.6(8) . . . . ?
C11 C12 C13 C14 177.7(5) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C13 C12 C17 C18 -174.9(4) . . . . ?
C11 C12 C17 C18 4.8(6) . . . . ?
C13 C12 C17 C16 3.0(6) . . . . ?
C11 C12 C17 C16 -177.3(4) . . . . ?
C15 C16 C17 C12 -1.1(6) . . . . ?
C15 C16 C17 C18 176.8(4) . . . . ?
C12 C17 C18 C19 -1.8(6) . . . . ?
C16 C17 C18 C19 -179.7(4) . . . . ?
C17 C18 C19 C20 -3.2(6) . . . . ?
Cu1 O1 C20 C11 10.6(6) . . . . ?
Cu2 O1 C20 C11 177.6(3) . . . . ?
Cu1 O1 C20 C19 -171.1(3) . . . . ?
Cu2 O1 C20 C19 -4.1(5) . . . . ?
C10 C11 C20 O1 -0.7(6) . . . . ?
C12 C11 C20 O1 176.3(4) . . . . ?
C10 C11 C20 C19 -179.1(4) . . . . ?
C12 C11 C20 C19 -2.0(6) . . . . ?
C18 C19 C20 O1 -173.2(4) . . . . ?
C18 C19 C20 C11 5.1(6) . . . . ?
C3 N2 C30 C31 179.6(4) . . . . ?
Cu1 N2 C30 C31 -14.6(6) . . . . ?
N2 C30 C31 C40 -7.9(7) . . . . ?
N2 C30 C31 C32 175.0(4) . . . . ?
C40 C31 C32 C33 178.7(4) . . . . ?
C30 C31 C32 C33 -4.1(6) . . . . ?
C40 C31 C32 C37 -1.5(6) . . . . ?
C30 C31 C32 C37 175.6(4) . . . . ?
C37 C32 C33 C34 -1.1(6) . . . . ?
C31 C32 C33 C34 178.7(4) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C33 C32 C37 C36 0.3(6) . . . . ?
C31 C32 C37 C36 -179.4(4) . . . . ?
C33 C32 C37 C38 -179.4(4) . . . . ?
C31 C32 C37 C38 0.9(6) . . . . ?
C35 C36 C37 C32 0.5(6) . . . . ?
C35 C36 C37 C38 -179.8(4) . . . . ?
C32 C37 C38 C39 -1.0(6) . . . . ?
C36 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 1.9(6) . . . . ?
Cu1 O2 C40 C31 23.9(5) . . . . ?
Cu2 O2 C40 C31 161.0(3) . . . . ?
Cu1 O2 C40 C39 -158.1(3) . . . . ?
Cu2 O2 C40 C39 -21.0(5) . . . . ?
C30 C31 C40 O2 3.2(6) . . . . ?
C32 C31 C40 O2 -179.7(4) . . . . ?
C30 C31 C40 C39 -174.7(4) . . . . ?
C32 C31 C40 C39 2.4(6) . . . . ?
C38 C39 C40 O2 179.4(4) . . . . ?
C38 C39 C40 C31 -2.6(7) . . . . ?

#==============================================================================
#                      14. Hydrogen Bonds Lenths and Angles                   =
#==============================================================================

#==============================================================================
#                                  15. Miscellany                             =
#==============================================================================

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.109

#==============================================================================
#                             16. SHELX Instruction File                      =
#==============================================================================
#==============================================================================
#                              The End of the File                            =
#==============================================================================
