# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

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

_publ_section_title              
;
Two unique antiferromagnetic 3D frameworks with unusual CuII4 cluster
and alternate CuII4 + CuII1 structural motif tuned by aromatic
polycarboxylate coligand
;
loop_
_publ_author_name
'En-Cui Yang'
'You-Li Yang'
'Zhong-Yi Liu'
'Kai-Sheng Liu'
;
Xiao-Yun Wu
;
'Xiao-Jun Zhao'

data_81128a
_database_code_depnum_ccdc_archive 'CCDC 742989'
#TrackingRef '81128A.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H9 Cu2.50 N4 O10'
_chemical_formula_weight         528.08

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

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                   26.982(8)
_cell_length_b                   7.503(2)
_cell_length_c                   15.853(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.316(7)
_cell_angle_gamma                90.00
_cell_volume                     3028.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6436
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_T_max  0.7884
_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            7445
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2658
_reflns_number_gt                2478
_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^)+(0.0342P)^2^+8.2359P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2658
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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 0.752361(12) 0.62636(4) 0.915930(19) 0.01444(10) Uani 1 1 d . . .
Cu2 Cu 0.638623(12) 0.73928(4) 0.921689(19) 0.01436(10) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.98142(6) 0.7500 0.01530(12) Uani 1 2 d S . .
O1 O 0.63634(8) 0.7469(3) 0.79597(12) 0.0249(5) Uani 1 1 d . . .
O2 O 0.71180(7) 0.6329(3) 0.78715(12) 0.0217(4) Uani 1 1 d . . .
O3 O 0.54357(8) 0.9763(3) 0.67504(12) 0.0225(4) Uani 1 1 d . . .
O4 O 0.53015(8) 0.6810(3) 0.67329(14) 0.0285(5) Uani 1 1 d . . .
O5 O 0.56381(7) 1.0048(2) 0.35662(12) 0.0192(4) Uani 1 1 d . . .
O6 O 0.58037(8) 0.7298(2) 0.31604(12) 0.0223(4) Uani 1 1 d . . .
O7 O 0.70273(8) 0.7820(2) 0.40375(13) 0.0223(4) Uani 1 1 d . . .
O8 O 0.69865(7) 0.5019(2) 0.45135(12) 0.0164(4) Uani 1 1 d . . .
O9 O 0.70464(7) 0.8653(2) 0.95943(11) 0.0153(4) Uani 1 1 d . . .
H9 H 0.7039 0.9685 0.9369 0.023 Uiso 1 1 d R . .
O10 O 0.57350(7) 0.5926(2) 0.88356(12) 0.0191(4) Uani 1 1 d . . .
H10A H 0.5790 0.4917 0.8640 0.029 Uiso 1 1 d R . .
H10B H 0.5467 0.6501 0.8519 0.029 Uiso 1 1 d R . .
N1 N 0.63823(9) 0.7466(3) 1.04855(15) 0.0167(5) Uani 1 1 d . . .
N2 N 0.68457(9) 0.7996(3) 1.11471(14) 0.0193(5) Uani 1 1 d . . .
N3 N 0.62700(10) 0.7374(3) 1.17937(16) 0.0245(5) Uani 1 1 d . . .
H3 H 0.6128 0.7229 1.2201 0.029 Uiso 1 1 calc R . .
N4 N 0.55458(11) 0.6502(4) 1.05456(19) 0.0379(7) Uani 1 1 d . . .
H4A H 0.5414 0.6333 0.9978 0.045 Uiso 1 1 calc R . .
H4B H 0.5360 0.6296 1.0883 0.045 Uiso 1 1 calc R . .
C1 C 0.67630(12) 0.7932(4) 1.19175(18) 0.0246(6) Uani 1 1 d . . .
H1 H 0.7009 0.8228 1.2467 0.030 Uiso 1 1 calc R . .
C2 C 0.60394(11) 0.7083(4) 1.09033(18) 0.0201(6) Uani 1 1 d . . .
C3 C 0.64462(10) 0.7235(3) 0.65350(16) 0.0144(5) Uani 1 1 d . . .
C4 C 0.59403(10) 0.7952(3) 0.61362(17) 0.0148(5) Uani 1 1 d . . .
C5 C 0.57712(10) 0.8423(3) 0.52410(17) 0.0162(5) Uani 1 1 d . . .
H5 H 0.5447 0.8977 0.4992 0.019 Uiso 1 1 calc R . .
C6 C 0.60826(10) 0.8074(3) 0.47069(16) 0.0138(5) Uani 1 1 d . . .
C7 C 0.65671(10) 0.7226(3) 0.50773(16) 0.0125(5) Uani 1 1 d . . .
C8 C 0.67528(10) 0.6854(3) 0.59921(16) 0.0144(5) Uani 1 1 d . . .
H8 H 0.7084 0.6348 0.6245 0.017 Uiso 1 1 calc R . .
C9 C 0.66607(10) 0.6970(3) 0.75375(17) 0.0167(5) Uani 1 1 d . . .
C10 C 0.55374(10) 0.8161(4) 0.65997(16) 0.0173(5) Uani 1 1 d . . .
C11 C 0.58367(10) 0.8498(3) 0.37323(16) 0.0148(5) Uani 1 1 d . . .
C12 C 0.68902(9) 0.6695(3) 0.44878(16) 0.0131(5) Uani 1 1 d . . .

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 0.01278(18) 0.02086(18) 0.01044(16) 0.00123(12) 0.00488(12) -0.00216(12)
Cu2 0.01463(19) 0.01862(18) 0.01092(17) -0.00094(11) 0.00569(13) -0.00153(12)
Cu3 0.0165(2) 0.0184(2) 0.0128(2) 0.000 0.00727(18) 0.000
O1 0.0188(11) 0.0453(13) 0.0125(9) 0.0023(8) 0.0078(8) 0.0077(9)
O2 0.0137(10) 0.0386(11) 0.0122(9) 0.0029(8) 0.0036(7) 0.0055(8)
O3 0.0246(11) 0.0286(11) 0.0200(10) -0.0018(8) 0.0150(8) 0.0025(8)
O4 0.0218(11) 0.0318(11) 0.0367(12) 0.0042(9) 0.0161(9) -0.0023(9)
O5 0.0214(10) 0.0207(10) 0.0141(9) 0.0026(7) 0.0040(8) 0.0061(8)
O6 0.0347(12) 0.0194(10) 0.0126(9) -0.0002(7) 0.0076(8) -0.0003(8)
O7 0.0290(11) 0.0187(9) 0.0262(10) -0.0002(8) 0.0187(9) -0.0010(8)
O8 0.0173(9) 0.0140(9) 0.0211(9) -0.0008(7) 0.0107(7) 0.0027(7)
O9 0.0165(9) 0.0153(9) 0.0135(9) 0.0033(7) 0.0040(7) -0.0023(7)
O10 0.0178(10) 0.0166(9) 0.0212(9) -0.0017(7) 0.0041(8) 0.0014(7)
N1 0.0137(11) 0.0202(11) 0.0172(11) -0.0014(8) 0.0065(9) -0.0014(8)
N2 0.0166(12) 0.0285(12) 0.0137(11) -0.0016(9) 0.0063(9) -0.0036(10)
N3 0.0265(14) 0.0338(14) 0.0205(12) -0.0013(10) 0.0177(11) -0.0026(11)
N4 0.0256(15) 0.0610(19) 0.0308(14) -0.0088(13) 0.0144(12) -0.0132(13)
C1 0.0238(15) 0.0373(16) 0.0144(13) -0.0023(12) 0.0085(11) -0.0054(13)
C2 0.0181(14) 0.0222(13) 0.0236(14) -0.0007(11) 0.0117(11) 0.0008(11)
C3 0.0152(14) 0.0173(12) 0.0116(12) 0.0001(9) 0.0055(10) -0.0018(10)
C4 0.0150(13) 0.0166(12) 0.0146(12) -0.0022(10) 0.0073(10) -0.0009(10)
C5 0.0126(13) 0.0213(13) 0.0155(13) 0.0010(10) 0.0058(10) 0.0037(10)
C6 0.0166(13) 0.0131(12) 0.0132(12) -0.0003(9) 0.0071(10) 0.0005(10)
C7 0.0136(13) 0.0115(11) 0.0140(12) -0.0018(9) 0.0069(10) -0.0006(9)
C8 0.0125(13) 0.0166(12) 0.0152(12) 0.0006(10) 0.0061(10) 0.0024(10)
C9 0.0175(14) 0.0197(13) 0.0143(12) -0.0003(10) 0.0073(10) -0.0027(11)
C10 0.0125(13) 0.0303(15) 0.0083(12) 0.0009(10) 0.0027(10) 0.0021(11)
C11 0.0104(12) 0.0205(13) 0.0154(12) 0.0018(10) 0.0069(10) 0.0008(10)
C12 0.0105(12) 0.0170(12) 0.0113(11) -0.0022(10) 0.0030(9) -0.0006(10)

_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 O9 1.9334(18) 7_667 ?
Cu1 O8 1.9697(18) 6_566 ?
Cu1 O2 1.9723(19) . ?
Cu1 N2 1.997(2) 7_667 ?
Cu1 O9 2.4362(18) . ?
Cu2 O9 1.9287(18) . ?
Cu2 O1 1.9744(19) . ?
Cu2 O10 1.9902(19) . ?
Cu2 N1 2.015(2) . ?
Cu2 O8 2.3697(19) 6_566 ?
Cu3 O3 1.9288(18) 2_656 ?
Cu3 O3 1.9288(18) . ?
Cu3 O5 1.9766(19) 6_576 ?
Cu3 O5 1.9766(19) 5_676 ?
O1 C9 1.259(3) . ?
O2 C9 1.266(3) . ?
O3 C10 1.273(3) . ?
O4 C10 1.251(4) . ?
O5 C11 1.271(3) . ?
O5 Cu3 1.9766(19) 5_676 ?
O6 C11 1.259(3) . ?
O7 C12 1.238(3) . ?
O8 C12 1.282(3) . ?
O8 Cu1 1.9697(18) 6_565 ?
O8 Cu2 2.3697(19) 6_565 ?
O9 Cu1 1.9334(18) 7_667 ?
O9 H9 0.8499 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 C2 1.335(3) . ?
N1 N2 1.398(3) . ?
N2 C1 1.313(3) . ?
N2 Cu1 1.997(2) 7_667 ?
N3 C1 1.346(4) . ?
N3 C2 1.359(4) . ?
N3 H3 0.8600 . ?
N4 C2 1.336(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C1 H1 0.9300 . ?
C3 C8 1.406(3) . ?
C3 C4 1.408(4) . ?
C3 C9 1.514(3) . ?
C4 C5 1.385(4) . ?
C4 C10 1.508(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(4) . ?
C6 C11 1.500(3) . ?
C7 C8 1.397(4) . ?
C7 C12 1.527(3) . ?
C8 H8 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
O9 Cu1 O8 88.50(8) 7_667 6_566 ?
O9 Cu1 O2 175.61(8) 7_667 . ?
O8 Cu1 O2 95.66(8) 6_566 . ?
O9 Cu1 N2 88.17(8) 7_667 7_667 ?
O8 Cu1 N2 166.35(9) 6_566 7_667 ?
O2 Cu1 N2 88.11(9) . 7_667 ?
O9 Cu1 O9 83.20(7) 7_667 . ?
O8 Cu1 O9 76.78(7) 6_566 . ?
O2 Cu1 O9 96.34(7) . . ?
N2 Cu1 O9 115.91(8) 7_667 . ?
O9 Cu2 O1 90.93(8) . . ?
O9 Cu2 O10 175.77(7) . . ?
O1 Cu2 O10 88.84(8) . . ?
O9 Cu2 N1 89.21(8) . . ?
O1 Cu2 N1 176.23(9) . . ?
O10 Cu2 N1 91.30(8) . . ?
O9 Cu2 O8 79.18(7) . 6_566 ?
O1 Cu2 O8 90.76(7) . 6_566 ?
O10 Cu2 O8 96.60(7) . 6_566 ?
N1 Cu2 O8 92.96(8) . 6_566 ?
O3 Cu3 O3 177.74(12) 2_656 . ?
O3 Cu3 O5 90.58(8) 2_656 6_576 ?
O3 Cu3 O5 89.53(8) . 6_576 ?
O3 Cu3 O5 89.53(8) 2_656 5_676 ?
O3 Cu3 O5 90.59(8) . 5_676 ?
O5 Cu3 O5 173.99(11) 6_576 5_676 ?
C9 O1 Cu2 135.66(18) . . ?
C9 O2 Cu1 124.94(16) . . ?
C10 O3 Cu3 110.32(16) . . ?
C11 O5 Cu3 114.42(16) . 5_676 ?
C12 O8 Cu1 129.10(16) . 6_565 ?
C12 O8 Cu2 128.66(16) . 6_565 ?
Cu1 O8 Cu2 95.12(7) 6_565 6_565 ?
Cu2 O9 Cu1 120.88(9) . 7_667 ?
Cu2 O9 Cu1 94.11(7) . . ?
Cu1 O9 Cu1 96.80(7) 7_667 . ?
Cu2 O9 H9 115.1 . . ?
Cu1 O9 H9 108.8 7_667 . ?
Cu1 O9 H9 119.6 . . ?
Cu2 O10 H10A 111.1 . . ?
Cu2 O10 H10B 113.2 . . ?
H10A O10 H10B 117.1 . . ?
C2 N1 N2 106.5(2) . . ?
C2 N1 Cu2 136.2(2) . . ?
N2 N1 Cu2 117.26(16) . . ?
C1 N2 N1 107.6(2) . . ?
C1 N2 Cu1 131.08(19) . 7_667 ?
N1 N2 Cu1 121.28(16) . 7_667 ?
C1 N3 C2 107.0(2) . . ?
C1 N3 H3 126.5 . . ?
C2 N3 H3 126.5 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N2 C1 N3 109.9(2) . . ?
N2 C1 H1 125.1 . . ?
N3 C1 H1 125.1 . . ?
N1 C2 N4 128.1(3) . . ?
N1 C2 N3 109.0(2) . . ?
N4 C2 N3 122.9(2) . . ?
C8 C3 C4 118.8(2) . . ?
C8 C3 C9 121.2(2) . . ?
C4 C3 C9 119.9(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C10 115.2(2) . . ?
C3 C4 C10 124.7(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 C11 124.3(2) . . ?
C5 C6 C11 115.7(2) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C12 120.4(2) . . ?
C8 C7 C12 120.1(2) . . ?
C7 C8 C3 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
O1 C9 O2 126.5(2) . . ?
O1 C9 C3 115.4(2) . . ?
O2 C9 C3 118.0(2) . . ?
O4 C10 O3 125.5(2) . . ?
O4 C10 C4 119.1(2) . . ?
O3 C10 C4 115.1(2) . . ?
O6 C11 O5 125.5(2) . . ?
O6 C11 C6 119.5(2) . . ?
O5 C11 C6 114.8(2) . . ?
O7 C12 O8 126.2(2) . . ?
O7 C12 C7 121.0(2) . . ?
O8 C12 C7 112.8(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
O9 Cu2 O1 C9 56.4(3) . . . . ?
O10 Cu2 O1 C9 -119.3(3) . . . . ?
N1 Cu2 O1 C9 148.5(12) . . . . ?
O8 Cu2 O1 C9 -22.8(3) 6_566 . . . ?
O9 Cu1 O2 C9 -105.3(10) 7_667 . . . ?
O8 Cu1 O2 C9 55.8(2) 6_566 . . . ?
N2 Cu1 O2 C9 -137.4(2) 7_667 . . . ?
O9 Cu1 O2 C9 -21.5(2) . . . . ?
O3 Cu3 O3 C10 -1.02(18) 2_656 . . . ?
O5 Cu3 O3 C10 91.96(18) 6_576 . . . ?
O5 Cu3 O3 C10 -94.05(18) 5_676 . . . ?
O1 Cu2 O9 Cu1 -165.36(11) . . . 7_667 ?
O10 Cu2 O9 Cu1 -78.6(10) . . . 7_667 ?
N1 Cu2 O9 Cu1 18.41(11) . . . 7_667 ?
O8 Cu2 O9 Cu1 -74.76(10) 6_566 . . 7_667 ?
O1 Cu2 O9 Cu1 -64.92(7) . . . . ?
O10 Cu2 O9 Cu1 21.9(10) . . . . ?
N1 Cu2 O9 Cu1 118.85(8) . . . . ?
O8 Cu2 O9 Cu1 25.68(6) 6_566 . . . ?
O9 Cu1 O9 Cu2 -121.79(9) 7_667 . . . ?
O8 Cu1 O9 Cu2 -31.74(7) 6_566 . . . ?
O2 Cu1 O9 Cu2 62.60(8) . . . . ?
N2 Cu1 O9 Cu2 153.59(8) 7_667 . . . ?
O9 Cu1 O9 Cu1 0.0 7_667 . . 7_667 ?
O8 Cu1 O9 Cu1 90.05(8) 6_566 . . 7_667 ?
O2 Cu1 O9 Cu1 -175.60(8) . . . 7_667 ?
N2 Cu1 O9 Cu1 -84.62(9) 7_667 . . 7_667 ?
O9 Cu2 N1 C2 170.6(3) . . . . ?
O1 Cu2 N1 C2 78.5(14) . . . . ?
O10 Cu2 N1 C2 -13.6(3) . . . . ?
O8 Cu2 N1 C2 -110.3(3) 6_566 . . . ?
O9 Cu2 N1 N2 -11.52(18) . . . . ?
O1 Cu2 N1 N2 -103.6(13) . . . . ?
O10 Cu2 N1 N2 164.28(18) . . . . ?
O8 Cu2 N1 N2 67.60(18) 6_566 . . . ?
C2 N1 N2 C1 -0.7(3) . . . . ?
Cu2 N1 N2 C1 -179.21(19) . . . . ?
C2 N1 N2 Cu1 -179.29(18) . . . 7_667 ?
Cu2 N1 N2 Cu1 2.2(3) . . . 7_667 ?
N1 N2 C1 N3 0.4(3) . . . . ?
Cu1 N2 C1 N3 178.83(19) 7_667 . . . ?
C2 N3 C1 N2 0.0(3) . . . . ?
N2 N1 C2 N4 -179.2(3) . . . . ?
Cu2 N1 C2 N4 -1.2(5) . . . . ?
N2 N1 C2 N3 0.7(3) . . . . ?
Cu2 N1 C2 N3 178.78(19) . . . . ?
C1 N3 C2 N1 -0.5(3) . . . . ?
C1 N3 C2 N4 179.5(3) . . . . ?
C8 C3 C4 C5 -5.9(4) . . . . ?
C9 C3 C4 C5 171.1(2) . . . . ?
C8 C3 C4 C10 170.1(2) . . . . ?
C9 C3 C4 C10 -12.8(4) . . . . ?
C3 C4 C5 C6 4.7(4) . . . . ?
C10 C4 C5 C6 -171.6(2) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C4 C5 C6 C11 174.8(2) . . . . ?
C5 C6 C7 C8 -4.7(4) . . . . ?
C11 C6 C7 C8 -178.3(2) . . . . ?
C5 C6 C7 C12 174.8(2) . . . . ?
C11 C6 C7 C12 1.3(4) . . . . ?
C6 C7 C8 C3 3.5(4) . . . . ?
C12 C7 C8 C3 -176.1(2) . . . . ?
C4 C3 C8 C7 1.9(4) . . . . ?
C9 C3 C8 C7 -175.2(2) . . . . ?
Cu2 O1 C9 O2 -5.8(5) . . . . ?
Cu2 O1 C9 C3 176.27(18) . . . . ?
Cu1 O2 C9 O1 -9.3(4) . . . . ?
Cu1 O2 C9 C3 168.60(17) . . . . ?
C8 C3 C9 O1 175.4(2) . . . . ?
C4 C3 C9 O1 -1.6(4) . . . . ?
C8 C3 C9 O2 -2.7(4) . . . . ?
C4 C3 C9 O2 -179.7(2) . . . . ?
Cu3 O3 C10 O4 15.2(3) . . . . ?
Cu3 O3 C10 C4 -171.28(17) . . . . ?
C5 C4 C10 O4 101.6(3) . . . . ?
C3 C4 C10 O4 -74.6(3) . . . . ?
C5 C4 C10 O3 -72.4(3) . . . . ?
C3 C4 C10 O3 111.4(3) . . . . ?
Cu3 O5 C11 O6 28.5(3) 5_676 . . . ?
Cu3 O5 C11 C6 -145.58(17) 5_676 . . . ?
C7 C6 C11 O6 49.6(4) . . . . ?
C5 C6 C11 O6 -124.2(3) . . . . ?
C7 C6 C11 O5 -136.0(2) . . . . ?
C5 C6 C11 O5 50.2(3) . . . . ?
Cu1 O8 C12 O7 18.9(4) 6_565 . . . ?
Cu2 O8 C12 O7 -123.9(2) 6_565 . . . ?
Cu1 O8 C12 C7 -162.05(16) 6_565 . . . ?
Cu2 O8 C12 C7 55.1(3) 6_565 . . . ?
C6 C7 C12 O7 57.5(3) . . . . ?
C8 C7 C12 O7 -122.9(3) . . . . ?
C6 C7 C12 O8 -121.6(3) . . . . ?
C8 C7 C12 O8 58.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.081


# Attachment 'N100628B.cif'

data_n100628b
_database_code_depnum_ccdc_archive 'CCDC 796827'
#TrackingRef 'N100628B.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cu4 N8 O14'
_chemical_formula_weight         870.59

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   P21/c

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

_cell_length_a                   13.5623(16)
_cell_length_b                   7.2662(9)
_cell_length_c                   15.2513(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.605(7)
_cell_angle_gamma                90.00
_cell_volume                     1251.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4126
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      30.34

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    3.450
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_T_max  0.8743
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6003
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2213
_reflns_number_gt                1996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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^)+(0.0411P)^2^+1.4577P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2213
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.99284(3) 1.10370(5) 0.58457(2) 0.01253(12) Uani 1 1 d . . .
Cu2 Cu 0.74933(3) 0.97964(5) 0.39200(3) 0.01355(13) Uani 1 1 d . . .
O1 O 0.73623(18) 0.9146(3) 0.51060(15) 0.0180(5) Uani 1 1 d . . .
O2 O 0.89631(18) 1.0643(3) 0.64171(16) 0.0191(5) Uani 1 1 d . . .
O3 O 0.86671(18) 1.2613(3) 0.96094(15) 0.0187(5) Uani 1 1 d . . .
O4 O 0.8961(2) 0.9777(3) 1.02249(17) 0.0272(6) Uani 1 1 d . . .
O5 O 0.41289(18) 0.9306(3) 0.68476(15) 0.0200(5) Uani 1 1 d . . .
O6 O 0.41109(18) 0.7549(3) 0.56297(16) 0.0222(5) Uani 1 1 d . . .
O7 O 0.90464(17) 0.8712(3) 0.46422(14) 0.0130(4) Uani 1 1 d . . .
H7 H 0.8967 0.7649 0.4829 0.016 Uiso 1 1 d R . .
N1 N 1.2424(2) 0.9963(3) 0.73376(19) 0.0151(5) Uani 1 1 d . . .
N2 N 1.1331(2) 1.0205(4) 0.72013(19) 0.0166(6) Uani 1 1 d . . .
N3 N 1.2564(2) 0.9253(4) 0.87962(19) 0.0216(6) Uani 1 1 d . . .
H3 H 1.2854 0.8927 0.9437 0.026 Uiso 1 1 d R . .
N4 N 1.4280(2) 0.8891(4) 0.8784(2) 0.0262(7) Uani 1 1 d . . .
H4A H 1.4621 0.8985 0.8448 0.031 Uiso 1 1 d R . .
H4B H 1.4674 0.8503 0.9423 0.031 Uiso 1 1 d R . .
C1 C 0.7502(3) 0.9680(4) 0.6701(2) 0.0148(6) Uani 1 1 d . . .
C2 C 0.8191(3) 1.0293(4) 0.7744(2) 0.0155(6) Uani 1 1 d . . .
H2 H 0.8952 1.0735 0.8020 0.019 Uiso 1 1 calc R . .
C3 C 0.7740(3) 1.0240(4) 0.8363(2) 0.0141(6) Uani 1 1 d . . .
C4 C 0.6589(3) 0.9645(4) 0.7945(2) 0.0144(6) Uani 1 1 d . . .
H4 H 0.6283 0.9634 0.8361 0.017 Uiso 1 1 calc R . .
C5 C 0.5894(3) 0.9064(4) 0.6900(2) 0.0141(6) Uani 1 1 d . . .
C6 C 0.6364(3) 0.9054(4) 0.6290(2) 0.0144(6) Uani 1 1 d . . .
H6 H 0.5910 0.8623 0.5601 0.017 Uiso 1 1 calc R . .
C7 C 0.7982(3) 0.9818(4) 0.6017(2) 0.0153(6) Uani 1 1 d . . .
C8 C 0.8519(3) 1.0895(4) 0.9495(2) 0.0140(6) Uani 1 1 d . . .
C9 C 0.4611(3) 0.8560(4) 0.6405(2) 0.0154(6) Uani 1 1 d . . .
C10 C 1.1441(3) 0.9771(5) 0.8080(2) 0.0216(7) Uani 1 1 d . . .
H10 H 1.0836 0.9812 0.8195 0.026 Uiso 1 1 calc R . .
C11 C 1.3144(3) 0.9347(4) 0.8312(2) 0.0174(7) Uani 1 1 d . . .

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 0.0112(2) 0.0153(2) 0.00999(19) 0.00074(14) 0.00517(15) 0.00100(14)
Cu2 0.0108(2) 0.0178(2) 0.0106(2) -0.00009(14) 0.00499(15) -0.00046(14)
O1 0.0170(11) 0.0249(12) 0.0123(10) -0.0010(9) 0.0082(9) -0.0022(9)
O2 0.0149(11) 0.0285(12) 0.0154(10) -0.0024(9) 0.0092(9) -0.0035(10)
O3 0.0167(10) 0.0134(11) 0.0161(10) -0.0018(9) 0.0028(8) -0.0015(9)
O4 0.0405(14) 0.0173(12) 0.0146(11) -0.0008(9) 0.0095(10) -0.0012(11)
O5 0.0105(10) 0.0366(14) 0.0119(10) 0.0002(9) 0.0056(8) 0.0008(9)
O6 0.0168(10) 0.0272(13) 0.0169(10) -0.0061(10) 0.0058(9) -0.0048(10)
O7 0.0141(10) 0.0124(10) 0.0137(10) 0.0027(8) 0.0084(8) 0.0007(8)
N1 0.0118(12) 0.0165(14) 0.0122(12) -0.0007(10) 0.0037(10) 0.0004(10)
N2 0.0176(13) 0.0189(14) 0.0149(12) -0.0001(11) 0.0100(10) -0.0001(11)
N3 0.0239(15) 0.0280(16) 0.0108(12) 0.0034(11) 0.0083(11) 0.0035(12)
N4 0.0183(14) 0.0352(18) 0.0193(13) 0.0048(12) 0.0068(11) 0.0027(12)
C1 0.0147(15) 0.0148(15) 0.0153(14) -0.0001(12) 0.0085(12) 0.0011(12)
C2 0.0144(14) 0.0164(15) 0.0128(14) -0.0004(12) 0.0057(12) -0.0010(12)
C3 0.0158(14) 0.0112(15) 0.0120(14) -0.0006(11) 0.0058(11) 0.0005(12)
C4 0.0160(15) 0.0153(15) 0.0147(14) -0.0001(12) 0.0102(12) 0.0004(12)
C5 0.0143(15) 0.0115(15) 0.0151(14) 0.0011(12) 0.0073(12) 0.0007(12)
C6 0.0144(14) 0.0137(15) 0.0114(13) -0.0005(12) 0.0048(11) 0.0017(12)
C7 0.0155(15) 0.0178(16) 0.0115(14) 0.0028(12) 0.0068(12) 0.0034(12)
C8 0.0117(13) 0.0163(16) 0.0145(15) -0.0030(12) 0.0075(11) -0.0013(12)
C9 0.0126(14) 0.0188(15) 0.0115(14) 0.0027(12) 0.0046(11) 0.0008(12)
C10 0.0220(17) 0.0263(18) 0.0172(15) 0.0014(14) 0.0113(13) 0.0019(14)
C11 0.0176(15) 0.0151(15) 0.0133(14) -0.0008(12) 0.0047(12) -0.0004(13)

_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 1.915(2) 3_776 ?
Cu1 O2 1.954(2) . ?
Cu1 O3 1.968(2) 4_585 ?
Cu1 N2 1.976(3) . ?
Cu1 O7 2.286(2) . ?
Cu2 O7 1.924(2) . ?
Cu2 O5 1.946(2) 3_676 ?
Cu2 O1 1.970(2) . ?
Cu2 N1 1.990(3) 3_776 ?
Cu2 O3 2.309(2) 4_585 ?
O1 C7 1.258(4) . ?
O2 C7 1.267(4) . ?
O3 C8 1.261(4) . ?
O3 Cu1 1.968(2) 4_586 ?
O3 Cu2 2.309(2) 4_586 ?
O4 C8 1.233(4) . ?
O5 C9 1.291(4) . ?
O5 Cu2 1.946(2) 3_676 ?
O6 C9 1.229(4) . ?
O7 Cu1 1.915(2) 3_776 ?
O7 H7 0.8499 . ?
N1 C11 1.325(4) . ?
N1 N2 1.389(4) . ?
N1 Cu2 1.990(3) 3_776 ?
N2 C10 1.303(4) . ?
N3 C11 1.346(4) . ?
N3 C10 1.347(4) . ?
N3 H3 0.8599 . ?
N4 C11 1.332(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C1 C6 1.383(4) . ?
C1 C2 1.399(4) . ?
C1 C7 1.508(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C8 1.517(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C9 1.509(4) . ?
C6 H6 0.9300 . ?
C10 H10 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
O7 Cu1 O2 175.76(9) 3_776 . ?
O7 Cu1 O3 90.76(9) 3_776 4_585 ?
O2 Cu1 O3 93.35(9) . 4_585 ?
O7 Cu1 N2 87.13(9) 3_776 . ?
O2 Cu1 N2 89.06(10) . . ?
O3 Cu1 N2 167.89(10) 4_585 . ?
O7 Cu1 O7 85.89(8) 3_776 . ?
O2 Cu1 O7 93.89(8) . . ?
O3 Cu1 O7 78.93(8) 4_585 . ?
N2 Cu1 O7 112.76(9) . . ?
O7 Cu2 O5 175.37(10) . 3_676 ?
O7 Cu2 O1 90.14(9) . . ?
O5 Cu2 O1 89.22(9) 3_676 . ?
O7 Cu2 N1 87.70(9) . 3_776 ?
O5 Cu2 N1 92.22(9) 3_676 3_776 ?
O1 Cu2 N1 171.00(10) . 3_776 ?
O7 Cu2 O3 79.22(8) . 4_585 ?
O5 Cu2 O3 105.41(9) 3_676 4_585 ?
O1 Cu2 O3 99.64(8) . 4_585 ?
N1 Cu2 O3 88.55(9) 3_776 4_585 ?
C7 O1 Cu2 125.2(2) . . ?
C7 O2 Cu1 129.71(19) . . ?
C8 O3 Cu1 127.85(19) . 4_586 ?
C8 O3 Cu2 136.64(19) . 4_586 ?
Cu1 O3 Cu2 92.55(8) 4_586 4_586 ?
C9 O5 Cu2 123.89(17) . 3_676 ?
Cu1 O7 Cu2 122.60(10) 3_776 . ?
Cu1 O7 Cu1 94.11(8) 3_776 . ?
Cu2 O7 Cu1 94.44(8) . . ?
Cu1 O7 H7 118.1 3_776 . ?
Cu2 O7 H7 105.2 . . ?
Cu1 O7 H7 120.6 . . ?
C11 N1 N2 105.9(2) . . ?
C11 N1 Cu2 135.3(2) . 3_776 ?
N2 N1 Cu2 117.98(18) . 3_776 ?
C10 N2 N1 108.1(3) . . ?
C10 N2 Cu1 130.2(2) . . ?
N1 N2 Cu1 121.68(19) . . ?
C11 N3 C10 106.4(3) . . ?
C11 N3 H3 126.8 . . ?
C10 N3 H3 126.8 . . ?
C11 N4 H4A 120.0 . . ?
C11 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 C7 119.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 C8 118.5(3) . . ?
C4 C3 C8 121.2(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C9 119.6(3) . . ?
C4 C5 C9 120.5(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 O2 126.7(3) . . ?
O1 C7 C1 117.2(3) . . ?
O2 C7 C1 116.0(3) . . ?
O4 C8 O3 124.5(3) . . ?
O4 C8 C3 120.3(3) . . ?
O3 C8 C3 115.2(3) . . ?
O6 C9 O5 125.8(3) . . ?
O6 C9 C5 119.7(3) . . ?
O5 C9 C5 114.5(3) . . ?
N2 C10 N3 109.6(3) . . ?
N2 C10 H10 125.2 . . ?
N3 C10 H10 125.2 . . ?
N1 C11 N4 127.1(3) . . ?
N1 C11 N3 109.9(3) . . ?
N4 C11 N3 122.9(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 Cu2 O1 C7 66.6(2) . . . . ?
O5 Cu2 O1 C7 -118.0(2) 3_676 . . . ?
N1 Cu2 O1 C7 142.7(5) 3_776 . . . ?
O3 Cu2 O1 C7 -12.5(3) 4_585 . . . ?
O7 Cu1 O2 C7 -106.3(11) 3_776 . . . ?
O3 Cu1 O2 C7 59.7(3) 4_585 . . . ?
N2 Cu1 O2 C7 -132.2(3) . . . . ?
O7 Cu1 O2 C7 -19.4(3) . . . . ?
O5 Cu2 O7 Cu1 106.9(10) 3_676 . . 3_776 ?
O1 Cu2 O7 Cu1 -171.04(13) . . . 3_776 ?
N1 Cu2 O7 Cu1 17.71(13) 3_776 . . 3_776 ?
O3 Cu2 O7 Cu1 -71.25(12) 4_585 . . 3_776 ?
O5 Cu2 O7 Cu1 -155.3(10) 3_676 . . . ?
O1 Cu2 O7 Cu1 -73.28(8) . . . . ?
N1 Cu2 O7 Cu1 115.47(9) 3_776 . . . ?
O3 Cu2 O7 Cu1 26.51(7) 4_585 . . . ?
O7 Cu1 O7 Cu1 0.0 3_776 . . 3_776 ?
O2 Cu1 O7 Cu1 -175.76(9) . . . 3_776 ?
O3 Cu1 O7 Cu1 91.58(9) 4_585 . . 3_776 ?
N2 Cu1 O7 Cu1 -85.15(11) . . . 3_776 ?
O7 Cu1 O7 Cu2 -123.18(11) 3_776 . . . ?
O2 Cu1 O7 Cu2 61.06(9) . . . . ?
O3 Cu1 O7 Cu2 -31.60(9) 4_585 . . . ?
N2 Cu1 O7 Cu2 151.67(10) . . . . ?
C11 N1 N2 C10 1.1(3) . . . . ?
Cu2 N1 N2 C10 172.3(2) 3_776 . . . ?
C11 N1 N2 Cu1 -178.0(2) . . . . ?
Cu2 N1 N2 Cu1 -6.8(3) 3_776 . . . ?
O7 Cu1 N2 C10 176.8(3) 3_776 . . . ?
O2 Cu1 N2 C10 -5.0(3) . . . . ?
O3 Cu1 N2 C10 96.7(5) 4_585 . . . ?
O7 Cu1 N2 C10 -98.8(3) . . . . ?
O7 Cu1 N2 N1 -4.3(2) 3_776 . . . ?
O2 Cu1 N2 N1 173.8(2) . . . . ?
O3 Cu1 N2 N1 -84.5(5) 4_585 . . . ?
O7 Cu1 N2 N1 80.0(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C7 C1 C2 C3 177.4(3) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C1 C2 C3 C8 179.3(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C8 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C3 C4 C5 C9 -175.0(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C7 C1 C6 C5 -175.0(3) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C9 C5 C6 C1 173.7(3) . . . . ?
Cu2 O1 C7 O2 -19.0(4) . . . . ?
Cu2 O1 C7 C1 159.4(2) . . . . ?
Cu1 O2 C7 O1 -4.7(5) . . . . ?
Cu1 O2 C7 C1 176.9(2) . . . . ?
C6 C1 C7 O1 -8.1(4) . . . . ?
C2 C1 C7 O1 175.7(3) . . . . ?
C6 C1 C7 O2 170.4(3) . . . . ?
C2 C1 C7 O2 -5.8(4) . . . . ?
Cu1 O3 C8 O4 19.1(5) 4_586 . . . ?
Cu2 O3 C8 O4 -135.7(3) 4_586 . . . ?
Cu1 O3 C8 C3 -160.5(2) 4_586 . . . ?
Cu2 O3 C8 C3 44.7(4) 4_586 . . . ?
C2 C3 C8 O4 -106.6(4) . . . . ?
C4 C3 C8 O4 75.1(4) . . . . ?
C2 C3 C8 O3 73.0(4) . . . . ?
C4 C3 C8 O3 -105.3(3) . . . . ?
Cu2 O5 C9 O6 -36.3(4) 3_676 . . . ?
Cu2 O5 C9 C5 142.0(2) 3_676 . . . ?
C6 C5 C9 O6 26.0(4) . . . . ?
C4 C5 C9 O6 -157.9(3) . . . . ?
C6 C5 C9 O5 -152.4(3) . . . . ?
C4 C5 C9 O5 23.7(4) . . . . ?
N1 N2 C10 N3 0.1(4) . . . . ?
Cu1 N2 C10 N3 179.1(2) . . . . ?
C11 N3 C10 N2 -1.4(4) . . . . ?
N2 N1 C11 N4 178.8(3) . . . . ?
Cu2 N1 C11 N4 9.8(5) 3_776 . . . ?
N2 N1 C11 N3 -2.0(3) . . . . ?
Cu2 N1 C11 N3 -170.9(2) 3_776 . . . ?
C10 N3 C11 N1 2.1(4) . . . . ?
C10 N3 C11 N4 -178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.095