# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'La-Sheng Long'
_publ_contact_author_email       LSLONG@XMU.EDU.CN

_publ_section_title              
;
Experimental and theoretical Demonstration of
Ferroelectric Anisotropy in a One-dimensional Copper(II)-based
Coordination Polymer
;
loop_
_publ_author_name
'La-Sheng Long'
'Hai-Yan Guo'
'Rong-Bin Huang'
'Shu-Ting Wu'
;
Zuo-Guang Ye
;
'Hai-Xia Zhao'
'Lan-Sun Zheng'
'Gui-Lin Zhuang'

# Attachment 'complex_11.cif'

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 704347'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cu2 N8 O8'
_chemical_formula_weight         727.63

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   Pna21

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'

_cell_length_a                   16.578(3)
_cell_length_b                   15.421(3)
_cell_length_c                   11.988(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3064.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5997
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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 Smart Apex 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            23055
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5997
_reflns_number_gt                5622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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^)+(0.0560P)^2^+2.2745P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(16)
_refine_ls_number_reflns         5997
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.76481(3) 0.84915(3) 0.45679(4) 0.02630(13) Uani 1 1 d . . .
Cu2 Cu 0.75795(3) 0.86990(3) -0.05764(4) 0.02303(13) Uani 1 1 d . . .
O1 O 0.9220(2) 0.8775(2) 0.9561(3) 0.0531(9) Uani 1 1 d . . .
O2 O 0.83401(18) 0.8789(2) 0.8188(3) 0.0278(7) Uani 1 1 d . . .
C1 C 0.9051(3) 0.8841(3) 0.8568(4) 0.0294(9) Uani 1 1 d . . .
C2 C 0.9695(3) 0.9033(3) 0.7724(4) 0.0279(9) Uani 1 1 d . . .
C3 C 1.0488(3) 0.9095(4) 0.8090(4) 0.0441(12) Uani 1 1 d . . .
H3A H 1.0608 0.9000 0.8838 0.053 Uiso 1 1 calc R . .
C4 C 1.1093(3) 0.9294(4) 0.7355(5) 0.0590(17) Uani 1 1 d . . .
H4B H 1.1623 0.9322 0.7606 0.071 Uiso 1 1 calc R . .
C5 C 1.0924(3) 0.9453(4) 0.6253(5) 0.0565(15) Uani 1 1 d . . .
H5A H 1.1336 0.9594 0.5758 0.068 Uiso 1 1 calc R . .
C6 C 1.0143(3) 0.9401(3) 0.5892(4) 0.0419(12) Uani 1 1 d . . .
H6A H 1.0028 0.9516 0.5147 0.050 Uiso 1 1 calc R . .
C7 C 0.9518(3) 0.9184(3) 0.6605(4) 0.0277(9) Uani 1 1 d . . .
C8 C 0.8690(3) 0.9112(3) 0.6090(3) 0.0291(10) Uani 1 1 d . . .
O3 O 0.8289(2) 0.9772(2) 0.5945(3) 0.0504(10) Uani 1 1 d . . .
O4 O 0.8500(2) 0.8364(2) 0.5730(3) 0.0367(8) Uani 1 1 d . . .
O5 O 0.65590(18) 0.7695(2) 0.2757(3) 0.0316(7) Uani 1 1 d . . .
O6 O 0.68704(18) 0.8973(2) 0.3510(2) 0.0276(6) Uani 1 1 d . . .
C11 C 0.6456(3) 0.8473(3) 0.2909(3) 0.0249(9) Uani 1 1 d . . .
C12 C 0.5703(2) 0.8896(3) 0.2409(4) 0.0239(9) Uani 1 1 d . . .
C13 C 0.5163(3) 0.9272(3) 0.3139(4) 0.0386(11) Uani 1 1 d . . .
H13A H 0.5294 0.9311 0.3891 0.046 Uiso 1 1 calc R . .
C14 C 0.4431(3) 0.9593(4) 0.2776(5) 0.0533(15) Uani 1 1 d . . .
H14A H 0.4073 0.9842 0.3281 0.064 Uiso 1 1 calc R . .
C15 C 0.4235(3) 0.9541(4) 0.1667(5) 0.0565(15) Uani 1 1 d . . .
H15A H 0.3738 0.9744 0.1417 0.068 Uiso 1 1 calc R . .
C16 C 0.4776(3) 0.9186(4) 0.0922(4) 0.0426(12) Uani 1 1 d . . .
H16A H 0.4643 0.9157 0.0169 0.051 Uiso 1 1 calc R . .
C17 C 0.5511(3) 0.8874(3) 0.1276(4) 0.0296(10) Uani 1 1 d . . .
C18 C 0.6108(3) 0.8613(3) 0.0400(4) 0.0314(10) Uani 1 1 d . . .
O7 O 0.5889(2) 0.8437(3) -0.0548(3) 0.0621(11) Uani 1 1 d . . .
O8 O 0.68504(18) 0.8680(2) 0.0693(3) 0.0296(7) Uani 1 1 d . . .
N1 N 0.7685(2) 0.7421(2) -0.0581(4) 0.0357(8) Uani 1 1 d . . .
C21 C 0.8115(3) 0.6910(3) -0.1294(5) 0.0428(12) Uani 1 1 d . . .
H21A H 0.8442 0.7106 -0.1872 0.051 Uiso 1 1 calc R . .
C22 C 0.7986(4) 0.6076(3) -0.1022(5) 0.0506(15) Uani 1 1 d . . .
H22A H 0.8203 0.5593 -0.1375 0.061 Uiso 1 1 calc R . .
C23 C 0.7309(3) 0.6892(3) 0.0100(5) 0.0432(13) Uani 1 1 d . . .
H23A H 0.6968 0.7065 0.0674 0.052 Uiso 1 1 calc R . .
N2 N 0.7486(3) 0.6074(3) -0.0146(5) 0.0515(14) Uani 1 1 d . . .
H2A H 0.7310 0.5622 0.0197 0.062 Uiso 1 1 calc R . .
N3 N 0.74325(18) 0.9985(2) -0.0636(4) 0.0309(8) Uani 1 1 d . . .
C24 C 0.7042(3) 1.0506(3) 0.0117(4) 0.0369(11) Uani 1 1 d . . .
H24A H 0.6764 1.0313 0.0742 0.044 Uiso 1 1 calc R . .
C25 C 0.7124(4) 1.1326(3) -0.0186(5) 0.0472(15) Uani 1 1 d . . .
H25A H 0.6910 1.1806 0.0177 0.057 Uiso 1 1 calc R . .
C26 C 0.7754(3) 1.0516(3) -0.1385(4) 0.0337(10) Uani 1 1 d . . .
H26A H 0.8056 1.0343 -0.1999 0.040 Uiso 1 1 calc R . .
N4 N 0.7579(3) 1.1333(3) -0.1127(4) 0.0428(12) Uani 1 1 d . . .
H4A H 0.7728 1.1786 -0.1491 0.051 Uiso 1 1 calc R . .
N5 N 0.8490(2) 0.8365(3) 0.3423(3) 0.0316(9) Uani 1 1 d . . .
C27 C 0.8403(3) 0.8493(4) 0.2337(4) 0.0456(14) Uani 1 1 d . . .
H27A H 0.7924 0.8658 0.1993 0.055 Uiso 1 1 calc R . .
C28 C 0.9647(3) 0.8128(4) 0.2563(4) 0.0491(14) Uani 1 1 d . . .
H28A H 1.0184 0.7992 0.2424 0.059 Uiso 1 1 calc R . .
N6 N 0.9092(3) 0.8352(3) 0.1806(4) 0.0471(11) Uani 1 1 d . . .
H6B H 0.9169 0.8397 0.1099 0.056 Uiso 1 1 calc R . .
N7 N 0.6771(2) 0.8210(3) 0.5629(3) 0.0333(9) Uani 1 1 d . . .
C29 C 0.9281(3) 0.8136(4) 0.3554(4) 0.0449(13) Uani 1 1 d . . .
H29A H 0.9527 0.8005 0.4231 0.054 Uiso 1 1 calc R . .
C30 C 0.6005(3) 0.7934(4) 0.5438(4) 0.0439(13) Uani 1 1 d . . .
H30A H 0.5791 0.7802 0.4741 0.053 Uiso 1 1 calc R . .
C31 C 0.5607(3) 0.7883(4) 0.6404(4) 0.0479(13) Uani 1 1 d . . .
H31A H 0.5074 0.7711 0.6505 0.057 Uiso 1 1 calc R . .
C32 C 0.6816(3) 0.8317(4) 0.6712(4) 0.0439(12) Uani 1 1 d . . .
H32A H 0.7276 0.8502 0.7087 0.053 Uiso 1 1 calc R . .
N8 N 0.6129(3) 0.8132(3) 0.7198(3) 0.0450(11) Uani 1 1 d . . .
H8A H 0.6030 0.8163 0.7901 0.054 Uiso 1 1 calc R . .

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 0.0289(3) 0.0317(3) 0.0182(3) -0.0010(3) -0.0017(3) 0.00003(18)
Cu2 0.0233(2) 0.0264(2) 0.0194(3) 0.0028(3) 0.0045(3) -0.00050(16)
O1 0.051(2) 0.088(3) 0.0208(18) 0.006(2) -0.0034(18) -0.0124(17)
O2 0.0250(16) 0.0372(17) 0.0212(16) 0.0016(13) 0.0049(12) -0.0018(12)
C1 0.038(3) 0.026(2) 0.024(2) -0.0023(17) 0.0050(19) -0.0014(18)
C2 0.030(2) 0.032(2) 0.021(2) -0.0022(17) 0.0000(17) -0.0028(18)
C3 0.034(3) 0.065(3) 0.033(3) -0.002(2) -0.006(2) -0.001(2)
C4 0.024(2) 0.101(5) 0.052(3) 0.008(3) 0.000(2) -0.010(3)
C5 0.038(3) 0.085(4) 0.047(3) 0.003(3) 0.013(2) -0.015(3)
C6 0.044(3) 0.054(3) 0.028(3) 0.005(2) 0.005(2) -0.007(2)
C7 0.031(2) 0.026(2) 0.027(2) -0.0008(18) 0.0042(17) -0.0020(17)
C8 0.030(2) 0.042(3) 0.015(2) 0.0062(18) 0.0052(17) 0.000(2)
O3 0.040(2) 0.047(2) 0.064(3) 0.0206(18) -0.0078(17) 0.0085(17)
O4 0.0322(19) 0.053(2) 0.0250(18) -0.0062(16) -0.0045(15) 0.0014(17)
O5 0.0352(17) 0.0283(17) 0.0313(17) -0.0010(13) -0.0045(13) 0.0023(13)
O6 0.0316(15) 0.0353(17) 0.0158(14) 0.0000(13) -0.0132(12) 0.0040(13)
C11 0.032(2) 0.029(2) 0.014(2) 0.0039(17) 0.0063(18) 0.0005(17)
C12 0.0171(19) 0.028(2) 0.026(2) 0.0005(17) 0.0036(16) 0.0002(16)
C13 0.037(3) 0.053(3) 0.025(2) -0.008(2) 0.0058(19) 0.003(2)
C14 0.038(3) 0.074(4) 0.048(3) -0.007(3) 0.012(2) 0.021(3)
C15 0.028(3) 0.088(4) 0.053(4) -0.002(3) 0.002(2) 0.021(3)
C16 0.032(3) 0.067(3) 0.029(3) 0.002(2) -0.0078(19) 0.008(2)
C17 0.024(2) 0.041(3) 0.024(2) 0.0058(19) -0.0012(17) -0.0012(18)
C18 0.043(3) 0.025(2) 0.026(2) 0.0038(19) 0.005(2) 0.0071(18)
O7 0.048(2) 0.116(3) 0.022(2) -0.016(2) -0.0047(18) 0.0087(19)
O8 0.0241(16) 0.0405(18) 0.0241(17) 0.0033(13) 0.0077(13) -0.0019(13)
N1 0.0385(19) 0.0281(17) 0.041(2) 0.007(2) 0.002(2) -0.0033(14)
C21 0.042(3) 0.035(3) 0.051(3) 0.001(2) 0.016(2) 0.004(2)
C22 0.053(3) 0.026(3) 0.073(4) -0.002(3) -0.004(3) -0.004(2)
C23 0.045(3) 0.036(3) 0.049(3) 0.008(2) 0.009(2) 0.001(2)
N2 0.053(3) 0.033(2) 0.069(4) 0.013(2) -0.001(2) -0.008(2)
N3 0.0266(16) 0.0312(16) 0.035(2) -0.002(2) 0.0055(16) -0.0035(13)
C24 0.035(3) 0.036(3) 0.040(3) -0.006(2) 0.011(2) 0.000(2)
C25 0.053(3) 0.026(3) 0.063(4) -0.003(2) 0.016(3) 0.003(2)
C26 0.037(3) 0.031(2) 0.033(2) 0.004(2) 0.005(2) -0.0001(19)
N4 0.051(3) 0.026(2) 0.051(3) 0.0042(19) 0.009(2) -0.0017(18)
N5 0.036(2) 0.046(2) 0.0133(18) 0.0003(17) 0.0007(15) 0.0029(19)
C27 0.029(3) 0.076(4) 0.032(3) 0.009(3) -0.0027(19) 0.004(2)
C28 0.043(3) 0.068(4) 0.036(3) 0.005(3) 0.002(2) 0.018(3)
N6 0.043(2) 0.070(3) 0.028(2) 0.003(2) 0.0047(18) 0.001(2)
N7 0.039(2) 0.042(2) 0.0194(19) -0.0022(16) 0.0052(16) -0.0014(18)
C29 0.044(3) 0.067(4) 0.023(2) 0.001(2) -0.005(2) 0.021(3)
C30 0.040(3) 0.070(4) 0.022(2) 0.000(2) -0.008(2) -0.020(2)
C31 0.044(3) 0.065(4) 0.035(3) 0.001(2) 0.002(2) -0.017(3)
C32 0.044(3) 0.062(3) 0.026(3) 0.001(2) -0.003(2) -0.008(3)
N8 0.049(3) 0.066(3) 0.020(2) -0.0040(18) 0.0051(17) -0.006(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 O6 1.955(3) . ?
Cu1 N5 1.967(4) . ?
Cu1 N7 1.979(4) . ?
Cu1 O4 1.993(3) . ?
Cu2 O8 1.943(3) . ?
Cu2 O2 1.950(3) 1_554 ?
Cu2 N1 1.979(3) . ?
Cu2 N3 2.000(4) . ?
O1 C1 1.227(6) . ?
O2 C1 1.267(5) . ?
O2 Cu2 1.950(3) 1_556 ?
C1 C2 1.500(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.371(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4B 0.9300 . ?
C5 C6 1.368(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.508(6) . ?
C8 O3 1.229(6) . ?
C8 O4 1.271(6) . ?
O5 C11 1.226(5) . ?
O6 C11 1.260(5) . ?
C11 C12 1.530(6) . ?
C12 C13 1.380(6) . ?
C12 C17 1.396(6) . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.498(6) . ?
C18 O7 1.224(6) . ?
C18 O8 1.284(6) . ?
N1 C23 1.311(6) . ?
N1 C21 1.363(6) . ?
C21 C22 1.344(7) . ?
C21 H21A 0.9300 . ?
C22 N2 1.338(8) . ?
C22 H22A 0.9300 . ?
C23 N2 1.329(7) . ?
C23 H23A 0.9300 . ?
N2 H2A 0.8600 . ?
N3 C26 1.327(6) . ?
N3 C24 1.370(6) . ?
C24 C25 1.322(7) . ?
C24 H24A 0.9300 . ?
C25 N4 1.357(7) . ?
C25 H25A 0.9300 . ?
C26 N4 1.329(6) . ?
C26 H26A 0.9300 . ?
N4 H4A 0.8600 . ?
N5 C27 1.325(6) . ?
N5 C29 1.368(6) . ?
C27 N6 1.325(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.335(7) . ?
C28 N6 1.337(6) . ?
C28 H28A 0.9300 . ?
N6 H6B 0.8600 . ?
N7 C32 1.311(6) . ?
N7 C30 1.358(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.336(7) . ?
C30 H30A 0.9300 . ?
C31 N8 1.343(6) . ?
C31 H31A 0.9300 . ?
C32 N8 1.311(6) . ?
C32 H32A 0.9300 . ?
N8 H8A 0.8600 . ?

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
O6 Cu1 N5 93.04(15) . . ?
O6 Cu1 N7 90.90(16) . . ?
N5 Cu1 N7 161.37(17) . . ?
O6 Cu1 O4 163.31(15) . . ?
N5 Cu1 O4 88.57(13) . . ?
N7 Cu1 O4 92.86(16) . . ?
O8 Cu2 O2 176.25(13) . 1_554 ?
O8 Cu2 N1 92.44(15) . . ?
O2 Cu2 N1 90.63(15) 1_554 . ?
O8 Cu2 N3 88.10(14) . . ?
O2 Cu2 N3 88.94(14) 1_554 . ?
N1 Cu2 N3 177.09(18) . . ?
C1 O2 Cu2 109.5(3) . 1_556 ?
O1 C1 O2 123.7(4) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 115.6(4) . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 C1 118.3(4) . . ?
C7 C2 C1 122.1(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4B 119.7 . . ?
C5 C4 H4B 119.7 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C6 C7 C2 118.5(4) . . ?
C6 C7 C8 116.4(4) . . ?
C2 C7 C8 125.0(4) . . ?
O3 C8 O4 124.7(4) . . ?
O3 C8 C7 119.4(4) . . ?
O4 C8 C7 115.5(4) . . ?
C8 O4 Cu1 108.9(3) . . ?
C11 O6 Cu1 119.9(3) . . ?
O5 C11 O6 127.4(4) . . ?
O5 C11 C12 118.2(4) . . ?
O6 C11 C12 114.1(4) . . ?
C13 C12 C17 118.6(4) . . ?
C13 C12 C11 117.4(4) . . ?
C17 C12 C11 123.8(4) . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 C18 117.5(4) . . ?
C12 C17 C18 122.6(4) . . ?
O7 C18 O8 123.8(4) . . ?
O7 C18 C17 121.0(4) . . ?
O8 C18 C17 114.8(4) . . ?
C18 O8 Cu2 112.5(3) . . ?
C23 N1 C21 106.3(4) . . ?
C23 N1 Cu2 125.1(4) . . ?
C21 N1 Cu2 128.6(3) . . ?
C22 C21 N1 108.5(5) . . ?
C22 C21 H21A 125.8 . . ?
N1 C21 H21A 125.8 . . ?
N2 C22 C21 107.0(5) . . ?
N2 C22 H22A 126.5 . . ?
C21 C22 H22A 126.5 . . ?
N1 C23 N2 110.3(5) . . ?
N1 C23 H23A 124.8 . . ?
N2 C23 H23A 124.8 . . ?
C23 N2 C22 108.0(5) . . ?
C23 N2 H2A 126.0 . . ?
C22 N2 H2A 126.0 . . ?
C26 N3 C24 105.9(4) . . ?
C26 N3 Cu2 126.0(3) . . ?
C24 N3 Cu2 128.0(3) . . ?
C25 C24 N3 109.4(4) . . ?
C25 C24 H24A 125.3 . . ?
N3 C24 H24A 125.3 . . ?
C24 C25 N4 107.0(5) . . ?
C24 C25 H25A 126.5 . . ?
N4 C25 H25A 126.5 . . ?
N3 C26 N4 109.8(4) . . ?
N3 C26 H26A 125.1 . . ?
N4 C26 H26A 125.1 . . ?
C26 N4 C25 107.9(5) . . ?
C26 N4 H4A 126.1 . . ?
C25 N4 H4A 126.1 . . ?
C27 N5 C29 104.8(4) . . ?
C27 N5 Cu1 126.5(4) . . ?
C29 N5 Cu1 128.7(3) . . ?
N5 C27 N6 110.7(4) . . ?
N5 C27 H27A 124.6 . . ?
N6 C27 H27A 124.6 . . ?
C29 C28 N6 106.8(4) . . ?
C29 C28 H28A 126.6 . . ?
N6 C28 H28A 126.6 . . ?
C27 N6 C28 108.1(4) . . ?
C27 N6 H6B 126.0 . . ?
C28 N6 H6B 126.0 . . ?
C32 N7 C30 105.0(4) . . ?
C32 N7 Cu1 124.6(4) . . ?
C30 N7 Cu1 130.3(3) . . ?
C28 C29 N5 109.6(4) . . ?
C28 C29 H29A 125.2 . . ?
N5 C29 H29A 125.2 . . ?
C31 C30 N7 109.6(4) . . ?
C31 C30 H30A 125.2 . . ?
N7 C30 H30A 125.2 . . ?
C30 C31 N8 106.2(4) . . ?
C30 C31 H31A 126.9 . . ?
N8 C31 H31A 126.9 . . ?
N8 C32 N7 111.3(5) . . ?
N8 C32 H32A 124.3 . . ?
N7 C32 H32A 124.3 . . ?
C32 N8 C31 107.9(4) . . ?
C32 N8 H8A 126.0 . . ?
C31 N8 H8A 126.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O3 0.86 1.87 2.718(6) 167.4 4_644
N4 H4A O5 0.86 2.04 2.872(5) 161.4 4_654
N6 H6B O1 0.86 1.94 2.778(6) 165.9 1_554
N8 H8A O7 0.86 1.92 2.772(5) 169.8 1_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.076