# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Zhao, Xiao-Jun'
_publ_contact_author_email       'xiaojun zhao15@yahoo.com.cn'

_publ_section_title              
;
Long-Range Ferromagnetic Ordering in a 3D CuII-tetracarboxylate
Framework Assisted by an Unprecedented Bidentate u2-O1,N4
Hypoxanthine Nucleobase
;
_publ_author_name                'Xiao-Jun Zhao'

# Attachment '- 80919C.cif'

data_80919c
_database_code_depnum_ccdc_archive 'CCDC 750846'
#TrackingRef '- 80919C.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12.50 H8 Cu2 N2 O10.50'
_chemical_formula_weight         481.29

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           Orthorhombic
_symmetry_space_group_name_H-M   Pmn2(1)

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

_cell_length_a                   12.0693(5)
_cell_length_b                   11.0441(5)
_cell_length_c                   10.9609(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1461.03(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7380
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  0.6159
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7267
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2673
_reflns_number_gt                2628
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0202P)^2^+1.1904P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0067(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(11)
_refine_ls_number_reflns         2673
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.54755(4) 0.30004(5) 0.01534(13) Uani 1 2 d S . .
Cu2 Cu 1.0000 0.08865(5) 0.42345(5) 0.01632(13) Uani 1 2 d S . .
Cu3 Cu 0.75632(3) 0.25022(3) 1.08038(5) 0.01618(10) Uani 1 1 d . . .
O1 O 1.0000 0.4071(3) 0.4448(3) 0.0254(8) Uani 1 2 d S . .
O2 O 0.89102(16) 0.15477(18) 0.3100(2) 0.0227(5) Uani 1 1 d . . .
O3 O 0.73452(19) 0.24432(19) 0.2550(2) 0.0194(6) Uani 1 1 d . . .
O4 O 0.88443(17) -0.02574(17) 0.4817(2) 0.0223(5) Uani 1 1 d . . .
O5 O 0.72650(17) -0.07385(17) 0.5745(2) 0.0187(5) Uani 1 1 d . . .
O6 O 0.76316(19) 0.25129(16) 0.9045(2) 0.0180(6) Uani 1 1 d . . .
O7 O 0.61022(19) 0.3558(2) 0.8811(2) 0.0303(6) Uani 1 1 d . . .
O8 O 0.6118(2) 0.53882(19) 0.7099(2) 0.0371(7) Uani 1 1 d . . .
O9 O 0.74846(17) 0.57435(17) 0.5833(3) 0.0207(5) Uani 1 1 d . . .
N1 N 1.0000 0.5108(4) 0.6267(4) 0.0330(10) Uani 1 2 d S . .
H1 H 1.0000 0.5787 0.5882 0.040 Uiso 1 2 calc SR . .
N2 N 1.0000 0.4226(4) 0.8222(4) 0.0372(11) Uani 1 2 d S . .
N3 N 1.0000 0.2033(4) 0.8059(4) 0.0266(8) Uani 1 2 d S . .
H3 H 1.0000 0.1844 0.8821 0.032 Uiso 1 2 calc SR . .
N4 N 1.0000 0.1818(3) 0.6037(3) 0.0196(8) Uani 1 2 d S . .
C1 C 1.0000 0.3169(5) 0.7580(4) 0.0248(10) Uani 1 2 d S . .
C2 C 1.0000 0.3029(4) 0.6336(4) 0.0178(9) Uani 1 2 d S . .
C3 C 1.0000 0.4061(4) 0.5581(4) 0.0216(10) Uani 1 2 d S . .
C4 C 1.0000 0.5145(5) 0.7491(6) 0.0481(16) Uani 1 2 d S . .
H4 H 1.0000 0.5908 0.7849 0.058 Uiso 1 2 calc SR . .
C5 C 1.0000 0.1252(4) 0.7095(4) 0.0214(10) Uani 1 2 d S . .
H5 H 1.0000 0.0414 0.7175 0.026 Uiso 1 2 calc SR . .
C6 C 0.7653(2) 0.2229(3) 0.4645(3) 0.0131(6) Uani 1 1 d . . .
C7 C 0.7621(2) 0.1319(3) 0.5528(3) 0.0138(7) Uani 1 1 d . . .
C8 C 0.7315(2) 0.1618(3) 0.6695(3) 0.0156(7) Uani 1 1 d . . .
H12 H 0.7268 0.1007 0.7277 0.019 Uiso 1 1 calc R . .
C9 C 0.7071(2) 0.2798(3) 0.7042(3) 0.0136(6) Uani 1 1 d . . .
C10 C 0.7075(2) 0.3713(3) 0.6154(2) 0.0121(6) Uani 1 1 d . . .
C11 C 0.7353(2) 0.3407(3) 0.4953(3) 0.0158(6) Uani 1 1 d . . .
H15 H 0.7337 0.4000 0.4351 0.019 Uiso 1 1 calc R . .
C12 C 0.8012(2) 0.2038(2) 0.3340(2) 0.0150(6) Uani 1 1 d . . .
C13 C 0.7940(2) 0.0017(3) 0.5319(3) 0.0153(6) Uani 1 1 d . . .
C14 C 0.6914(2) 0.3001(2) 0.8392(2) 0.0142(6) Uani 1 1 d . . .
C15 C 0.6866(3) 0.5038(3) 0.6392(3) 0.0153(6) Uani 1 1 d . . .
O10 O 0.5442(4) 0.2361(4) 0.1056(5) 0.0342(13) Uani 0.50 1 d P . .
O11 O 0.5000 0.7457(4) 0.5725(5) 0.0836(19) Uani 1 2 d S . .
O12 O 0.0000 0.8399(6) 0.8305(5) 0.0887(19) Uani 1 2 d S . .
O13 O 0.0000 -0.0121(5) 0.0290(8) 0.112(3) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0155(2) 0.0162(3) 0.0142(3) 0.0009(2) 0.000 0.000
Cu2 0.0166(3) 0.0171(3) 0.0153(3) 0.0016(2) 0.000 0.000
Cu3 0.0305(2) 0.00929(17) 0.00870(17) 0.00017(13) -0.00377(17) 0.00080(14)
O1 0.0315(17) 0.0250(17) 0.020(2) 0.0043(13) 0.000 0.000
O2 0.0214(11) 0.0320(12) 0.0147(10) 0.0001(10) 0.0014(10) 0.0077(9)
O3 0.0251(12) 0.0225(14) 0.0105(13) 0.0008(8) -0.0013(10) 0.0022(9)
O4 0.0220(11) 0.0128(10) 0.0321(12) -0.0028(9) 0.0062(10) 0.0002(8)
O5 0.0260(11) 0.0106(10) 0.0195(11) 0.0010(10) 0.0088(11) -0.0007(8)
O6 0.0246(13) 0.0177(14) 0.0116(14) -0.0009(8) -0.0012(9) 0.0060(8)
O7 0.0261(13) 0.0491(15) 0.0157(12) -0.0044(10) 0.0003(9) 0.0164(11)
O8 0.0467(15) 0.0132(11) 0.0513(17) -0.0018(11) 0.0351(13) 0.0002(11)
O9 0.0313(12) 0.0099(10) 0.0208(11) 0.0015(11) 0.0097(10) -0.0018(9)
N1 0.044(3) 0.022(2) 0.033(2) 0.0003(18) 0.000 0.000
N2 0.056(3) 0.033(2) 0.022(3) -0.0026(19) 0.000 0.000
N3 0.028(2) 0.037(2) 0.0143(19) 0.0094(19) 0.000 0.000
N4 0.0178(18) 0.021(2) 0.020(2) -0.0011(15) 0.000 0.000
C1 0.022(2) 0.033(3) 0.020(2) -0.001(2) 0.000 0.000
C2 0.013(2) 0.023(2) 0.018(2) -0.0006(19) 0.000 0.000
C3 0.017(2) 0.023(2) 0.024(3) 0.0007(19) 0.000 0.000
C4 0.075(4) 0.030(3) 0.040(3) -0.017(3) 0.000 0.000
C5 0.025(2) 0.018(2) 0.022(3) 0.0069(19) 0.000 0.000
C6 0.0184(14) 0.0108(14) 0.0099(16) -0.0003(12) -0.0024(11) -0.0029(12)
C7 0.0153(14) 0.0132(16) 0.0130(17) -0.0003(12) -0.0029(11) -0.0025(11)
C8 0.0180(15) 0.0142(17) 0.0145(17) 0.0025(13) -0.0010(12) 0.0001(11)
C9 0.0155(15) 0.0133(14) 0.0121(16) 0.0008(12) -0.0005(12) -0.0024(12)
C10 0.0117(14) 0.0121(14) 0.0124(15) 0.0015(11) 0.0010(10) 0.0006(11)
C11 0.0201(14) 0.0138(16) 0.0133(17) 0.0037(12) 0.0008(12) -0.0002(12)
C12 0.0200(16) 0.0122(15) 0.0129(16) 0.0007(11) 0.0003(11) -0.0025(12)
C13 0.0220(15) 0.0135(15) 0.0103(14) -0.0009(11) -0.0028(12) 0.0023(12)
C14 0.0192(15) 0.0093(14) 0.0140(16) 0.0002(11) 0.0005(11) -0.0009(11)
C15 0.0223(16) 0.0120(14) 0.0115(14) -0.0004(11) -0.0004(12) 0.0011(12)
O10 0.041(3) 0.022(2) 0.040(4) -0.003(2) -0.002(2) 0.0025(18)
O11 0.183(6) 0.039(3) 0.029(2) 0.007(2) 0.000 0.000
O12 0.094(4) 0.116(5) 0.056(4) -0.016(3) 0.000 0.000
O13 0.039(3) 0.083(4) 0.215(9) -0.085(5) 0.000 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.923(2) 3_564 ?
Cu1 O7 1.923(2) 2_664 ?
Cu1 O8 1.925(2) 2_664 ?
Cu1 O8 1.925(2) 3_564 ?
Cu1 O1 2.219(3) . ?
Cu2 O2 1.952(2) . ?
Cu2 O2 1.952(2) 4_755 ?
Cu2 O4 1.987(2) . ?
Cu2 O4 1.987(2) 4_755 ?
Cu2 N4 2.227(4) . ?
Cu3 O6 1.929(3) . ?
Cu3 O3 1.933(3) 1_556 ?
Cu3 O9 1.939(2) 2_665 ?
Cu3 O5 1.960(2) 2_655 ?
O1 C3 1.242(6) . ?
O2 C12 1.240(4) . ?
O3 C12 1.264(4) . ?
O3 Cu3 1.933(3) 1_554 ?
O4 C13 1.259(4) . ?
O5 C13 1.256(4) . ?
O5 Cu3 1.960(2) 2_654 ?
O6 C14 1.246(4) . ?
O7 C14 1.245(3) . ?
O7 Cu1 1.923(2) 2_665 ?
O8 C15 1.251(4) . ?
O8 Cu1 1.925(2) 2_665 ?
O9 C15 1.241(4) . ?
O9 Cu3 1.939(2) 2_664 ?
N1 C4 1.342(7) . ?
N1 C3 1.380(6) . ?
N1 H1 0.8600 . ?
N2 C4 1.294(8) . ?
N2 C1 1.363(7) . ?
N3 C1 1.360(6) . ?
N3 C5 1.365(6) . ?
N3 H3 0.8600 . ?
N4 C5 1.317(6) . ?
N4 C2 1.377(6) . ?
C1 C2 1.373(6) . ?
C2 C3 1.408(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.392(4) . ?
C6 C7 1.395(4) . ?
C6 C12 1.509(4) . ?
C7 C8 1.372(5) . ?
C7 C13 1.506(4) . ?
C8 C9 1.389(4) . ?
C8 H12 0.9300 . ?
C9 C10 1.402(4) . ?
C9 C14 1.509(4) . ?
C10 C11 1.401(4) . ?
C10 C15 1.507(4) . ?
C11 H15 0.9300 . ?
O10 O10 1.066(10) 4_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O7 87.54(15) 3_564 2_664 ?
O7 Cu1 O8 175.46(10) 3_564 2_664 ?
O7 Cu1 O8 91.55(11) 2_664 2_664 ?
O7 Cu1 O8 91.55(11) 3_564 3_564 ?
O7 Cu1 O8 175.46(10) 2_664 3_564 ?
O8 Cu1 O8 89.01(16) 2_664 3_564 ?
O7 Cu1 O1 93.31(9) 3_564 . ?
O7 Cu1 O1 93.31(9) 2_664 . ?
O8 Cu1 O1 91.18(9) 2_664 . ?
O8 Cu1 O1 91.18(9) 3_564 . ?
O2 Cu2 O2 84.72(12) . 4_755 ?
O2 Cu2 O4 88.26(9) . . ?
O2 Cu2 O4 156.28(9) 4_755 . ?
O2 Cu2 O4 156.28(9) . 4_755 ?
O2 Cu2 O4 88.26(9) 4_755 4_755 ?
O4 Cu2 O4 89.16(12) . 4_755 ?
O2 Cu2 N4 113.12(9) . . ?
O2 Cu2 N4 113.11(9) 4_755 . ?
O4 Cu2 N4 90.48(9) . . ?
O4 Cu2 N4 90.48(9) 4_755 . ?
O6 Cu3 O3 174.40(11) . 1_556 ?
O6 Cu3 O9 90.67(10) . 2_665 ?
O3 Cu3 O9 90.76(11) 1_556 2_665 ?
O6 Cu3 O5 88.20(9) . 2_655 ?
O3 Cu3 O5 90.78(10) 1_556 2_655 ?
O9 Cu3 O5 175.53(10) 2_665 2_655 ?
C3 O1 Cu1 136.2(3) . . ?
C12 O2 Cu2 128.1(2) . . ?
C12 O3 Cu3 127.1(2) . 1_554 ?
C13 O4 Cu2 126.55(19) . . ?
C13 O5 Cu3 127.2(2) . 2_654 ?
C14 O6 Cu3 123.2(2) . . ?
C14 O7 Cu1 130.4(2) . 2_665 ?
C15 O8 Cu1 132.1(2) . 2_665 ?
C15 O9 Cu3 128.2(2) . 2_664 ?
C4 N1 C3 124.8(5) . . ?
C4 N1 H1 117.6 . . ?
C3 N1 H1 117.6 . . ?
C4 N2 C1 110.7(5) . . ?
C1 N3 C5 106.5(4) . . ?
C1 N3 H3 126.8 . . ?
C5 N3 H3 126.8 . . ?
C5 N4 C2 104.6(4) . . ?
C5 N4 Cu2 124.2(3) . . ?
C2 N4 Cu2 131.2(3) . . ?
N3 C1 N2 126.2(5) . . ?
N3 C1 C2 106.3(4) . . ?
N2 C1 C2 127.5(5) . . ?
C1 C2 N4 110.2(4) . . ?
C1 C2 C3 119.5(4) . . ?
N4 C2 C3 130.3(4) . . ?
O1 C3 N1 122.5(4) . . ?
O1 C3 C2 126.5(4) . . ?
N1 C3 C2 111.0(4) . . ?
N2 C4 N1 126.5(5) . . ?
N2 C4 H4 116.7 . . ?
N1 C4 H4 116.7 . . ?
N4 C5 N3 112.5(4) . . ?
N4 C5 H5 123.8 . . ?
N3 C5 H5 123.8 . . ?
C11 C6 C7 119.8(3) . . ?
C11 C6 C12 115.8(3) . . ?
C7 C6 C12 124.4(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C13 116.1(3) . . ?
C6 C7 C13 125.1(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H12 118.7 . . ?
C9 C8 H12 118.7 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 C14 115.7(3) . . ?
C10 C9 C14 125.0(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C15 115.9(3) . . ?
C9 C10 C15 125.4(3) . . ?
C6 C11 C10 121.1(3) . . ?
C6 C11 H15 119.5 . . ?
C10 C11 H15 119.5 . . ?
O2 C12 O3 124.4(3) . . ?
O2 C12 C6 120.9(3) . . ?
O3 C12 C6 114.7(3) . . ?
O5 C13 O4 124.3(3) . . ?
O5 C13 C7 114.4(3) . . ?
O4 C13 C7 121.2(3) . . ?
O7 C14 O6 123.3(3) . . ?
O7 C14 C9 122.3(3) . . ?
O6 C14 C9 114.3(3) . . ?
O9 C15 O8 123.1(3) . . ?
O9 C15 C10 115.0(3) . . ?
O8 C15 C10 121.9(3) . . ?

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
O7 Cu1 O1 C3 43.86(7) 3_564 . . . ?
O7 Cu1 O1 C3 -43.86(7) 2_664 . . . ?
O8 Cu1 O1 C3 -135.48(8) 2_664 . . . ?
O8 Cu1 O1 C3 135.48(8) 3_564 . . . ?
O2 Cu2 O2 C12 -142.0(2) 4_755 . . . ?
O4 Cu2 O2 C12 60.6(2) . . . . ?
O4 Cu2 O2 C12 144.6(2) 4_755 . . . ?
N4 Cu2 O2 C12 -29.1(3) . . . . ?
O2 Cu2 O4 C13 -61.9(3) . . . . ?
O2 Cu2 O4 C13 -134.6(3) 4_755 . . . ?
O4 Cu2 O4 C13 141.7(2) 4_755 . . . ?
N4 Cu2 O4 C13 51.2(3) . . . . ?
O3 Cu3 O6 C14 47.3(10) 1_556 . . . ?
O9 Cu3 O6 C14 -57.5(2) 2_665 . . . ?
O5 Cu3 O6 C14 126.8(2) 2_655 . . . ?
O2 Cu2 N4 C5 132.90(7) . . . . ?
O2 Cu2 N4 C5 -132.90(7) 4_755 . . . ?
O4 Cu2 N4 C5 44.58(6) . . . . ?
O4 Cu2 N4 C5 -44.58(6) 4_755 . . . ?
O2 Cu2 N4 C2 -47.10(7) . . . . ?
O2 Cu2 N4 C2 47.10(7) 4_755 . . . ?
O4 Cu2 N4 C2 -135.42(6) . . . . ?
O4 Cu2 N4 C2 135.42(6) 4_755 . . . ?
C5 N3 C1 N2 180.000(2) . . . . ?
C5 N3 C1 C2 0.000(1) . . . . ?
C4 N2 C1 N3 180.000(2) . . . . ?
C4 N2 C1 C2 0.000(2) . . . . ?
N3 C1 C2 N4 0.000(1) . . . . ?
N2 C1 C2 N4 180.000(2) . . . . ?
N3 C1 C2 C3 180.000(2) . . . . ?
N2 C1 C2 C3 0.000(2) . . . . ?
C5 N4 C2 C1 0.000(1) . . . . ?
Cu2 N4 C2 C1 180.000(1) . . . . ?
C5 N4 C2 C3 180.000(1) . . . . ?
Cu2 N4 C2 C3 0.000(2) . . . . ?
Cu1 O1 C3 N1 0.000(2) . . . . ?
Cu1 O1 C3 C2 180.000(1) . . . . ?
C4 N1 C3 O1 180.000(2) . . . . ?
C4 N1 C3 C2 0.000(2) . . . . ?
C1 C2 C3 O1 180.000(1) . . . . ?
N4 C2 C3 O1 0.000(2) . . . . ?
C1 C2 C3 N1 0.000(2) . . . . ?
N4 C2 C3 N1 180.000(1) . . . . ?
C1 N2 C4 N1 0.000(2) . . . . ?
C3 N1 C4 N2 0.000(3) . . . . ?
C2 N4 C5 N3 0.000(1) . . . . ?
Cu2 N4 C5 N3 180.000(1) . . . . ?
C1 N3 C5 N4 0.000(1) . . . . ?
C11 C6 C7 C8 -1.4(4) . . . . ?
C12 C6 C7 C8 177.8(3) . . . . ?
C11 C6 C7 C13 -179.1(3) . . . . ?
C12 C6 C7 C13 0.1(5) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C13 C7 C8 C9 175.6(3) . . . . ?
C7 C8 C9 C10 3.8(4) . . . . ?
C7 C8 C9 C14 -171.3(3) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C14 C9 C10 C11 173.0(3) . . . . ?
C8 C9 C10 C15 -177.9(3) . . . . ?
C14 C9 C10 C15 -3.3(5) . . . . ?
C7 C6 C11 C10 3.5(4) . . . . ?
C12 C6 C11 C10 -175.8(3) . . . . ?
C9 C10 C11 C6 -1.9(4) . . . . ?
C15 C10 C11 C6 174.7(3) . . . . ?
Cu2 O2 C12 O3 -179.8(2) . . . . ?
Cu2 O2 C12 C6 2.2(4) . . . . ?
Cu3 O3 C12 O2 -3.9(4) 1_554 . . . ?
Cu3 O3 C12 C6 174.22(19) 1_554 . . . ?
C11 C6 C12 O2 126.9(3) . . . . ?
C7 C6 C12 O2 -52.3(4) . . . . ?
C11 C6 C12 O3 -51.3(4) . . . . ?
C7 C6 C12 O3 129.5(3) . . . . ?
Cu3 O5 C13 O4 2.2(4) 2_654 . . . ?
Cu3 O5 C13 C7 -173.8(2) 2_654 . . . ?
Cu2 O4 C13 O5 -175.2(2) . . . . ?
Cu2 O4 C13 C7 0.6(4) . . . . ?
C8 C7 C13 O5 48.4(4) . . . . ?
C6 C7 C13 O5 -133.9(3) . . . . ?
C8 C7 C13 O4 -127.8(3) . . . . ?
C6 C7 C13 O4 49.9(4) . . . . ?
Cu1 O7 C14 O6 172.1(2) 2_665 . . . ?
Cu1 O7 C14 C9 -11.7(4) 2_665 . . . ?
Cu3 O6 C14 O7 2.2(4) . . . . ?
Cu3 O6 C14 C9 -174.36(19) . . . . ?
C8 C9 C14 O7 -131.0(3) . . . . ?
C10 C9 C14 O7 54.3(4) . . . . ?
C8 C9 C14 O6 45.6(4) . . . . ?
C10 C9 C14 O6 -129.2(3) . . . . ?
Cu3 O9 C15 O8 -3.8(5) 2_664 . . . ?
Cu3 O9 C15 C10 176.0(2) 2_664 . . . ?
Cu1 O8 C15 O9 176.0(2) 2_665 . . . ?
Cu1 O8 C15 C10 -3.7(5) 2_665 . . . ?
C11 C10 C15 O9 -38.0(4) . . . . ?
C9 C10 C15 O9 138.3(3) . . . . ?
C11 C10 C15 O8 141.7(3) . . . . ?
C9 C10 C15 O8 -42.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.061