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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Baolong Li'
_publ_contact_author_name        'Baolong Li'
_publ_contact_author_email       libaolong@suda.edu.cn

data_cuno3adit
_database_code_depnum_ccdc_archive 'CCDC 830986'
#TrackingRef '- BLLI-Cuabit.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H11 Cu N9 O3, 5(H2 O)'
_chemical_formula_sum            'C10 H21 Cu N9 O8'
_chemical_formula_weight         458.90

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/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.6073(11)
_cell_length_b                   13.1029(15)
_cell_length_c                   15.1440(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.668(4)
_cell_angle_gamma                90.00
_cell_volume                     1873.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      3.1094
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10580
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4242
_reflns_number_gt                3462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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^)+(0.0682P)^2^+1.2389P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4242
_refine_ls_number_parameters     240
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.821
_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 0.42936(8) 0.15696(6) 0.84566(5) 0.0238(3) Uani 1 1 d . . .
O1 O 0.2804(5) 0.0975(4) 0.9079(3) 0.0334(6) Uani 1 1 d . . .
O2 O 0.2753(5) 0.2526(4) 0.8567(3) 0.0334(6) Uani 1 1 d . . .
O3 O 0.0963(5) 0.1989(4) 0.9226(3) 0.0334(6) Uani 1 1 d . . .
O4 O 0.5126(7) 0.1424(4) 0.5209(4) 0.0555(16) Uani 1 1 d D . .
O5 O 0.7153(6) -0.0124(5) 0.5370(4) 0.0536(15) Uani 1 1 d D . .
O6 O 0.9395(7) -0.0026(7) 0.6776(4) 0.076(2) Uani 1 1 d D . .
O7 O 0.8198(6) 0.0353(4) 0.3874(4) 0.0466(14) Uani 1 1 d D . .
O8 O 0.8665(6) 0.0922(4) 0.8310(4) 0.0435(13) Uani 1 1 d D . .
N1 N 0.5057(5) 0.2382(4) 0.7522(3) 0.0238(11) Uani 1 1 d . . .
N2 N 0.6445(5) 0.2195(4) 0.7431(4) 0.0261(12) Uani 1 1 d . . .
N3 N 0.5548(5) 0.3368(4) 0.6461(3) 0.0209(11) Uani 1 1 d . . .
N4 N 0.5331(6) 0.4097(4) 0.5764(4) 0.0279(12) Uani 1 1 d D . .
N5 N 0.2162(5) 0.3107(4) 0.6002(3) 0.0237(11) Uani 1 1 d . . .
N6 N 0.0825(6) 0.2985(4) 0.4659(4) 0.0300(13) Uani 1 1 d . . .
N7 N 0.8878(5) 0.3754(4) 0.6829(4) 0.0249(11) Uani 1 1 d . . .
N8 N 0.9899(6) 0.5255(4) 0.6874(4) 0.0262(11) Uani 1 1 d . . .
N9 N 0.2125(6) 0.1826(5) 0.8964(4) 0.0334(6) Uani 1 1 d . . .
C1 C 0.4533(6) 0.3091(5) 0.6925(4) 0.0206(12) Uani 1 1 d . . .
C2 C 0.6708(6) 0.2791(5) 0.6789(4) 0.0220(12) Uani 1 1 d . . .
C3 C 0.3096(7) 0.3554(5) 0.6772(4) 0.0245(13) Uani 1 1 d . . .
H3A H 0.2680 0.3459 0.7310 0.029 Uiso 1 1 calc R . .
H3B H 0.3176 0.4290 0.6674 0.029 Uiso 1 1 calc R . .
C4 C 0.8089(7) 0.2842(5) 0.6479(4) 0.0260(13) Uani 1 1 d . . .
H4A H 0.8650 0.2233 0.6683 0.031 Uiso 1 1 calc R . .
H4B H 0.7922 0.2853 0.5821 0.031 Uiso 1 1 calc R . .
C5 C 0.1748(7) 0.3547(5) 0.5196(4) 0.0279(14) Uani 1 1 d . . .
H5A H 0.2080 0.4182 0.5035 0.033 Uiso 1 1 calc R . .
C6 C 0.0652(8) 0.2130(5) 0.5151(5) 0.0380(17) Uani 1 1 d . . .
H6A H 0.0056 0.1579 0.4941 0.046 Uiso 1 1 calc R . .
C7 C 0.1461(8) 0.2195(6) 0.5984(5) 0.0377(17) Uani 1 1 d . . .
H7A H 0.1528 0.1714 0.6450 0.045 Uiso 1 1 calc R . .
C8 C 0.9283(7) 0.4522(5) 0.6343(4) 0.0251(13) Uani 1 1 d . . .
H8A H 0.9146 0.4534 0.5712 0.030 Uiso 1 1 calc R . .
C9 C 0.9884(8) 0.4942(6) 0.7736(5) 0.0349(16) Uani 1 1 d . . .
H9A H 1.0286 0.5304 0.8257 0.042 Uiso 1 1 calc R . .
C10 C 0.9206(8) 0.4038(6) 0.7726(5) 0.0397(18) Uani 1 1 d . . .
H10A H 0.9000 0.3678 0.8223 0.11(4) Uiso 1 1 calc R . .
H1W H 0.5018 0.1822 0.4910 0.134 Uiso 1 1 d RD . .
H2W H 0.5771 0.1313 0.5099 0.134 Uiso 1 1 d RD . .
H3W H 0.6654 -0.0464 0.5271 0.134 Uiso 1 1 d RD . .
H4W H 0.7207 -0.0275 0.4730 0.134 Uiso 1 1 d RD . .
H5W H 0.9288 0.0190 0.7068 0.134 Uiso 1 1 d RD . .
H6W H 0.8788 0.0046 0.6324 0.134 Uiso 1 1 d RD . .
H7W H 0.8074 0.0875 0.3791 0.134 Uiso 1 1 d RD . .
H8W H 0.8817 0.0237 0.3620 0.134 Uiso 1 1 d R . .
H9W H 0.8076 0.1265 0.8224 0.134 Uiso 1 1 d RD . .
H10W H 0.9372 0.1354 0.8556 0.134 Uiso 1 1 d R . .
H4C H 0.555(9) 0.386(6) 0.529(4) 0.05(3) Uiso 1 1 d 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 0.0219(4) 0.0243(5) 0.0258(5) 0.0024(3) 0.0057(3) 0.0017(3)
O1 0.0314(13) 0.0315(13) 0.0404(14) 0.0040(11) 0.0150(11) 0.0019(11)
O2 0.0314(13) 0.0315(13) 0.0404(14) 0.0040(11) 0.0150(11) 0.0019(11)
O3 0.0314(13) 0.0315(13) 0.0404(14) 0.0040(11) 0.0150(11) 0.0019(11)
O4 0.071(4) 0.043(3) 0.054(4) 0.000(3) 0.015(3) -0.010(3)
O5 0.057(4) 0.059(4) 0.045(3) 0.001(3) 0.011(3) -0.009(3)
O6 0.060(4) 0.116(6) 0.051(4) -0.008(4) 0.012(3) 0.018(4)
O7 0.049(3) 0.040(3) 0.053(3) 0.008(3) 0.012(3) 0.000(3)
O8 0.038(3) 0.038(3) 0.051(3) 0.002(2) -0.002(2) 0.008(2)
N1 0.017(2) 0.027(3) 0.027(3) 0.003(2) 0.004(2) 0.000(2)
N2 0.019(3) 0.030(3) 0.029(3) 0.005(2) 0.004(2) 0.000(2)
N3 0.020(3) 0.022(3) 0.021(3) 0.001(2) 0.004(2) 0.000(2)
N4 0.035(3) 0.028(3) 0.022(3) 0.009(2) 0.008(2) 0.005(2)
N5 0.021(3) 0.026(3) 0.023(3) 0.000(2) 0.000(2) -0.002(2)
N6 0.023(3) 0.037(3) 0.027(3) 0.000(2) -0.003(2) -0.001(2)
N7 0.022(3) 0.026(3) 0.026(3) 0.002(2) 0.004(2) -0.002(2)
N8 0.024(3) 0.025(3) 0.030(3) -0.001(2) 0.007(2) -0.002(2)
N9 0.0314(13) 0.0315(13) 0.0404(14) 0.0040(11) 0.0150(11) 0.0019(11)
C1 0.024(3) 0.020(3) 0.017(3) -0.001(2) 0.001(2) 0.000(2)
C2 0.017(3) 0.022(3) 0.026(3) 0.000(3) 0.002(2) -0.002(2)
C3 0.023(3) 0.028(3) 0.022(3) -0.001(2) 0.004(3) 0.003(2)
C4 0.025(3) 0.025(3) 0.030(3) 0.000(3) 0.008(3) -0.001(3)
C5 0.027(3) 0.030(3) 0.026(3) 0.008(3) 0.005(3) -0.002(3)
C6 0.037(4) 0.029(4) 0.043(4) -0.001(3) -0.007(3) -0.005(3)
C7 0.036(4) 0.032(4) 0.041(4) 0.008(3) -0.003(3) -0.008(3)
C8 0.025(3) 0.027(3) 0.025(3) 0.001(3) 0.007(3) 0.001(3)
C9 0.039(4) 0.037(4) 0.026(3) 0.001(3) 0.000(3) -0.007(3)
C10 0.049(5) 0.041(4) 0.027(4) 0.002(3) 0.004(3) -0.014(4)

_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 O2 1.970(5) . ?
Cu1 N8 1.991(5) 2_646 ?
Cu1 O1 2.011(4) . ?
Cu1 N1 2.014(5) . ?
Cu1 N6 2.198(5) 4_666 ?
O1 N9 1.288(7) . ?
O2 N9 1.303(7) . ?
O3 N9 1.270(7) . ?
O4 H1W 0.6861 . ?
O4 H2W 0.6866 . ?
O5 H3W 0.6516 . ?
O5 H4W 1.0002 . ?
O6 H5W 0.5498 . ?
O6 H6W 0.8183 . ?
O7 H7W 0.7015 . ?
O7 H8W 0.7814 . ?
O8 H9W 0.7157 . ?
O8 H10W 0.9099 . ?
N1 C1 1.329(7) . ?
N1 N2 1.388(7) . ?
N2 C2 1.308(8) . ?
N3 C1 1.353(8) . ?
N3 C2 1.362(8) . ?
N3 N4 1.409(7) . ?
N4 H4C 0.85(3) . ?
N5 C5 1.341(8) . ?
N5 C7 1.369(9) . ?
N5 C3 1.457(8) . ?
N6 C5 1.313(9) . ?
N6 C6 1.372(9) . ?
N6 Cu1 2.198(5) 4_565 ?
N7 C8 1.346(8) . ?
N7 C10 1.388(8) . ?
N7 C4 1.460(8) . ?
N8 C8 1.321(8) . ?
N8 C9 1.371(8) . ?
N8 Cu1 1.991(5) 2_656 ?
C1 C3 1.486(8) . ?
C2 C4 1.489(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9400 . ?
C6 C7 1.356(10) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.351(10) . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?

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
O2 Cu1 N8 154.9(2) . 2_646 ?
O2 Cu1 O1 66.12(19) . . ?
N8 Cu1 O1 97.3(2) 2_646 . ?
O2 Cu1 N1 95.8(2) . . ?
N8 Cu1 N1 94.1(2) 2_646 . ?
O1 Cu1 N1 156.5(2) . . ?
O2 Cu1 N6 99.1(2) . 4_666 ?
N8 Cu1 N6 101.9(2) 2_646 4_666 ?
O1 Cu1 N6 98.0(2) . 4_666 ?
N1 Cu1 N6 99.6(2) . 4_666 ?
N8 Cu1 N9 127.6(2) 2_646 . ?
N1 Cu1 N9 127.4(2) . . ?
N6 Cu1 N9 100.8(2) 4_666 . ?
N9 O1 Cu1 89.3(4) . . ?
N9 O2 Cu1 90.7(4) . . ?
H1W O4 H2W 91.9 . . ?
H3W O5 H4W 79.0 . . ?
H5W O6 H6W 113.8 . . ?
H7W O7 H8W 102.7 . . ?
H9W O8 H10W 100.8 . . ?
C1 N1 N2 107.8(5) . . ?
C1 N1 Cu1 134.9(4) . . ?
N2 N1 Cu1 117.2(4) . . ?
C2 N2 N1 106.8(5) . . ?
C1 N3 C2 106.4(5) . . ?
C1 N3 N4 123.3(5) . . ?
C2 N3 N4 130.3(5) . . ?
N3 N4 H4C 111(6) . . ?
C5 N5 C7 107.2(6) . . ?
C5 N5 C3 126.2(5) . . ?
C7 N5 C3 126.5(6) . . ?
C5 N6 C6 104.9(5) . . ?
C5 N6 Cu1 129.5(5) . 4_565 ?
C6 N6 Cu1 122.5(4) . 4_565 ?
C8 N7 C10 107.4(5) . . ?
C8 N7 C4 126.6(5) . . ?
C10 N7 C4 125.7(5) . . ?
C8 N8 C9 106.3(5) . . ?
C8 N8 Cu1 128.9(4) . 2_656 ?
C9 N8 Cu1 124.9(5) . 2_656 ?
O3 N9 O1 123.8(5) . . ?
O3 N9 O2 122.3(6) . . ?
O1 N9 O2 113.9(5) . . ?
N1 C1 N3 108.8(5) . . ?
N1 C1 C3 128.0(6) . . ?
N3 C1 C3 123.2(5) . . ?
N2 C2 N3 110.2(5) . . ?
N2 C2 C4 124.6(6) . . ?
N3 C2 C4 125.2(5) . . ?
N5 C3 C1 112.2(5) . . ?
N5 C3 H3A 109.2 . . ?
C1 C3 H3A 109.2 . . ?
N5 C3 H3B 109.2 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N7 C4 C2 110.8(5) . . ?
N7 C4 H4A 109.5 . . ?
C2 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N6 C5 N5 112.0(6) . . ?
N6 C5 H5A 124.0 . . ?
N5 C5 H5A 124.0 . . ?
C7 C6 N6 110.4(6) . . ?
C7 C6 H6A 124.8 . . ?
N6 C6 H6A 124.8 . . ?
C6 C7 N5 105.6(6) . . ?
C6 C7 H7A 127.2 . . ?
N5 C7 H7A 127.2 . . ?
N8 C8 N7 110.7(6) . . ?
N8 C8 H8A 124.7 . . ?
N7 C8 H8A 124.7 . . ?
C10 C9 N8 110.0(6) . . ?
C10 C9 H9A 125.0 . . ?
N8 C9 H9A 125.0 . . ?
C9 C10 N7 105.5(6) . . ?
C9 C10 H10A 127.2 . . ?
N7 C10 H10A 127.2 . . ?

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
O2 Cu1 O1 N9 1.0(4) . . . . ?
N8 Cu1 O1 N9 -159.4(4) 2_646 . . . ?
N1 Cu1 O1 N9 -41.0(7) . . . . ?
N6 Cu1 O1 N9 97.4(4) 4_666 . . . ?
N8 Cu1 O2 N9 50.9(7) 2_646 . . . ?
O1 Cu1 O2 N9 -0.9(4) . . . . ?
N1 Cu1 O2 N9 163.5(4) . . . . ?
N6 Cu1 O2 N9 -95.7(4) 4_666 . . . ?
O2 Cu1 N1 C1 -21.8(6) . . . . ?
N8 Cu1 N1 C1 135.1(6) 2_646 . . . ?
O1 Cu1 N1 C1 16.1(10) . . . . ?
N6 Cu1 N1 C1 -122.1(6) 4_666 . . . ?
N9 Cu1 N1 C1 -10.5(7) . . . . ?
O2 Cu1 N1 N2 159.0(4) . . . . ?
N8 Cu1 N1 N2 -44.1(4) 2_646 . . . ?
O1 Cu1 N1 N2 -163.1(5) . . . . ?
N6 Cu1 N1 N2 58.7(5) 4_666 . . . ?
N9 Cu1 N1 N2 170.3(4) . . . . ?
C1 N1 N2 C2 0.0(7) . . . . ?
Cu1 N1 N2 C2 179.4(4) . . . . ?
Cu1 O1 N9 O3 180.0(6) . . . . ?
Cu1 O1 N9 O2 -1.5(6) . . . . ?
Cu1 O2 N9 O3 -179.9(6) . . . . ?
Cu1 O2 N9 O1 1.5(6) . . . . ?
N2 N1 C1 N3 -0.5(7) . . . . ?
Cu1 N1 C1 N3 -179.7(4) . . . . ?
N2 N1 C1 C3 -179.1(6) . . . . ?
Cu1 N1 C1 C3 1.7(10) . . . . ?
C2 N3 C1 N1 0.8(7) . . . . ?
N4 N3 C1 N1 178.9(5) . . . . ?
C2 N3 C1 C3 179.5(5) . . . . ?
N4 N3 C1 C3 -2.3(9) . . . . ?
N1 N2 C2 N3 0.5(7) . . . . ?
N1 N2 C2 C4 179.3(5) . . . . ?
C1 N3 C2 N2 -0.8(7) . . . . ?
N4 N3 C2 N2 -178.8(6) . . . . ?
C1 N3 C2 C4 -179.6(6) . . . . ?
N4 N3 C2 C4 2.4(10) . . . . ?
C5 N5 C3 C1 -105.9(7) . . . . ?
C7 N5 C3 C1 79.2(8) . . . . ?
N1 C1 C3 N5 -100.3(7) . . . . ?
N3 C1 C3 N5 81.2(7) . . . . ?
C8 N7 C4 C2 -118.6(7) . . . . ?
C10 N7 C4 C2 53.7(8) . . . . ?
N2 C2 C4 N7 -103.2(7) . . . . ?
N3 C2 C4 N7 75.5(8) . . . . ?
C6 N6 C5 N5 -0.6(8) . . . . ?
Cu1 N6 C5 N5 159.4(4) 4_565 . . . ?
C7 N5 C5 N6 0.3(8) . . . . ?
C3 N5 C5 N6 -175.5(6) . . . . ?
C5 N6 C6 C7 0.7(8) . . . . ?
Cu1 N6 C6 C7 -161.0(5) 4_565 . . . ?
N6 C6 C7 N5 -0.6(9) . . . . ?
C5 N5 C7 C6 0.2(8) . . . . ?
C3 N5 C7 C6 175.9(6) . . . . ?
C9 N8 C8 N7 -0.1(7) . . . . ?
Cu1 N8 C8 N7 -179.9(4) 2_656 . . . ?
C10 N7 C8 N8 2.6(7) . . . . ?
C4 N7 C8 N8 176.0(6) . . . . ?
C8 N8 C9 C10 -2.5(8) . . . . ?
Cu1 N8 C9 C10 177.3(5) 2_656 . . . ?
N8 C9 C10 N7 4.0(8) . . . . ?
C8 N7 C10 C9 -4.0(8) . . . . ?
C4 N7 C10 C9 -177.5(6) . . . . ?

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
O4 H1W O3 0.69 2.16 2.762(7) 147.0 4_665
O4 H2W O5 0.69 2.30 2.791(9) 130.4 .
O5 H3W O4 0.65 2.14 2.785(9) 171.4 3_656
O5 H4W O7 1.00 1.93 2.715(8) 133.5 .
O6 H5W O8 0.55 2.29 2.834(8) 172.9 .
O6 H6W O5 0.82 1.94 2.737(9) 164.4 .
O7 H7W O2 0.70 2.14 2.837(7) 178.3 4_665
O7 H8W O6 0.78 1.94 2.711(9) 168.0 3_756
O8 H9W N2 0.72 2.16 2.838(7) 157.1 .
O8 H10W O3 0.91 1.87 2.761(7) 166.9 1_655
N4 H4C O3 0.85(3) 2.05(4) 2.888(7) 169(9) 4_665

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.093