Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal SOciety of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dan Li'
_publ_contact_author_email       DLI@STU.EDU.CN

_publ_section_title              
;
Topological variation of cyano-bridged
copper(I)-tetrazole coordination frameworks caused by azole-SBU
versatility
;
loop_
_publ_author_name
'Dan Li.'
'Xiao-Chun Huang.'
'Zhen Li.'
'Mian Li.'
'Seik Weng Ng.'
;
Shun-Ze Zhan
;

# Attachment 'complex1-2.cif'

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 646383'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H9 Cu2 N10 Na'
_chemical_formula_weight         383.31

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'
Na Na 0.0362 0.0249 '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   Pnma

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

_cell_length_a                   9.4822(9)
_cell_length_b                   16.0485(14)
_cell_length_c                   8.9732(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1365.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2925
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_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            7895
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1599
_reflns_number_gt                1380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0469P)^2^+0.6644P] 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         1599
_refine_ls_number_parameters     102
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_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 0.59951(3) 0.403616(16) 0.56106(3) 0.03568(13) Uani 1 1 d . . .
Na1 Na 0.6363(2) 0.7500 0.2201(2) 0.0610(4) Uani 1 2 d S . .
N1 N 0.6165(2) 0.28598(13) 0.5333(2) 0.0384(5) Uani 0.50 1 d P . .
C1 C 0.6165(2) 0.28598(13) 0.5333(2) 0.0384(5) Uani 0.50 1 d P . .
N2 N 0.6752(2) 0.49250(11) 0.4224(2) 0.0340(4) Uani 1 1 d . . .
N3 N 0.60591(18) 0.56340(12) 0.3911(2) 0.0348(4) Uani 1 1 d . . .
N4 N 0.6787(2) 0.60701(11) 0.2958(2) 0.0379(4) Uani 1 1 d . . .
N5 N 0.7963(2) 0.56561(11) 0.2610(2) 0.0395(4) Uani 1 1 d . . .
N6 N 0.4555(6) 0.7500 0.0400(6) 0.0818(13) Uani 1 2 d S A .
C2 C 0.7929(2) 0.49599(14) 0.3418(3) 0.0394(5) Uani 1 1 d . . .
C3 C 0.9058(3) 0.4318(2) 0.3430(5) 0.0770(12) Uani 1 1 d . . .
H3A H 0.9298 0.4172 0.2424 0.115 Uiso 1 1 calc R . .
H3B H 0.8728 0.3831 0.3947 0.115 Uiso 1 1 calc R . .
H3C H 0.9875 0.4535 0.3927 0.115 Uiso 1 1 calc R . .
C4 C 0.3679(6) 0.7500 -0.0393(6) 0.0794(15) Uani 1 2 d SD . .
C5 C 0.2546(9) 0.7807(6) -0.1416(9) 0.107(3) Uani 0.50 1 d PDU A -1
H5A H 0.2765 0.8364 -0.1733 0.161 Uiso 0.50 1 calc PR A -1
H5B H 0.1659 0.7806 -0.0901 0.161 Uiso 0.50 1 calc PR A -1
H5C H 0.2488 0.7448 -0.2270 0.161 Uiso 0.50 1 calc PR A -1

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 0.03846(19) 0.02332(18) 0.0453(2) 0.00406(10) -0.00055(11) 0.00244(10)
Na1 0.0824(12) 0.0293(7) 0.0711(10) 0.000 -0.0186(9) 0.000
N1 0.0467(12) 0.0267(9) 0.0418(11) 0.0009(8) -0.0015(9) 0.0005(9)
C1 0.0467(12) 0.0267(9) 0.0418(11) 0.0009(8) -0.0015(9) 0.0005(9)
N2 0.0357(10) 0.0241(9) 0.0422(10) 0.0061(7) 0.0019(8) 0.0036(7)
N3 0.0324(10) 0.0242(9) 0.0478(10) 0.0066(8) 0.0030(8) 0.0019(7)
N4 0.0394(11) 0.0265(9) 0.0477(11) 0.0069(8) 0.0067(9) 0.0038(8)
N5 0.0426(11) 0.0296(9) 0.0464(10) 0.0059(8) 0.0102(8) 0.0071(8)
N6 0.086(3) 0.068(3) 0.092(3) 0.000 -0.022(3) 0.000
C2 0.0414(12) 0.0294(11) 0.0475(13) 0.0064(9) 0.0066(10) 0.0073(9)
C3 0.068(2) 0.0559(18) 0.107(3) 0.036(2) 0.0353(19) 0.0314(16)
C4 0.070(3) 0.104(5) 0.063(3) 0.000 0.002(3) 0.000
C5 0.103(5) 0.132(8) 0.087(5) -0.007(4) -0.017(4) 0.017(5)

_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 N1 1.911(2) . ?
Cu1 N2 2.0244(18) . ?
Cu1 N3 2.0637(18) 5_666 ?
Cu1 N5 2.1067(19) 2_665 ?
Na1 N6 2.356(5) . ?
Na1 N4 2.4265(18) 7_575 ?
Na1 N4 2.4265(18) . ?
Na1 C1 2.939(3) 8_765 ?
Na1 N1 2.939(3) 8_765 ?
Na1 N1 2.939(3) 2_664 ?
Na1 C1 2.939(3) 2_664 ?
N1 C1 1.155(4) 7_565 ?
N1 N1 1.155(4) 7_565 ?
N1 Na1 2.939(3) 2_665 ?
N2 C2 1.331(3) . ?
N2 N3 1.344(2) . ?
N3 N4 1.303(3) . ?
N3 Cu1 2.0637(18) 5_666 ?
N4 N5 1.335(3) . ?
N5 C2 1.332(3) . ?
N5 Cu1 2.1067(19) 2_664 ?
N6 C4 1.095(7) . ?
C2 C3 1.486(3) . ?
C4 C5 1.496(7) 7_575 ?
C4 C5 1.496(7) . ?

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
N1 Cu1 N2 125.87(9) . . ?
N1 Cu1 N3 111.10(9) . 5_666 ?
N2 Cu1 N3 106.37(7) . 5_666 ?
N1 Cu1 N5 107.66(8) . 2_665 ?
N2 Cu1 N5 101.07(8) . 2_665 ?
N3 Cu1 N5 101.86(8) 5_666 2_665 ?
N6 Na1 N4 108.19(7) . 7_575 ?
N6 Na1 N4 108.19(7) . . ?
N4 Na1 N4 142.08(13) 7_575 . ?
N6 Na1 C1 100.90(15) . 8_765 ?
N4 Na1 C1 80.90(7) 7_575 8_765 ?
N4 Na1 C1 102.33(8) . 8_765 ?
N6 Na1 N1 100.90(15) . 8_765 ?
N4 Na1 N1 80.90(7) 7_575 8_765 ?
N4 Na1 N1 102.33(8) . 8_765 ?
C1 Na1 N1 0.00(11) 8_765 8_765 ?
N6 Na1 N1 100.90(15) . 2_664 ?
N4 Na1 N1 102.33(9) 7_575 2_664 ?
N4 Na1 N1 80.90(7) . 2_664 ?
C1 Na1 N1 22.66(9) 8_765 2_664 ?
N1 Na1 N1 22.66(9) 8_765 2_664 ?
N6 Na1 C1 100.90(15) . 2_664 ?
N4 Na1 C1 102.33(9) 7_575 2_664 ?
N4 Na1 C1 80.90(7) . 2_664 ?
C1 Na1 C1 22.66(9) 8_765 2_664 ?
N1 Na1 C1 22.66(9) 8_765 2_664 ?
N1 Na1 C1 0.00(11) 2_664 2_664 ?
C1 N1 N1 0.0(3) 7_565 7_565 ?
C1 N1 Cu1 171.06(7) 7_565 . ?
N1 N1 Cu1 171.06(7) 7_565 . ?
C1 N1 Na1 78.67(4) 7_565 2_665 ?
N1 N1 Na1 78.67(4) 7_565 2_665 ?
Cu1 N1 Na1 100.76(8) . 2_665 ?
C2 N2 N3 105.13(17) . . ?
C2 N2 Cu1 131.37(15) . . ?
N3 N2 Cu1 123.49(14) . . ?
N4 N3 N2 109.45(17) . . ?
N4 N3 Cu1 119.91(14) . 5_666 ?
N2 N3 Cu1 129.45(14) . 5_666 ?
N3 N4 N5 109.18(17) . . ?
N3 N4 Na1 127.16(15) . . ?
N5 N4 Na1 122.92(15) . . ?
N4 N5 C2 105.67(18) . . ?
N4 N5 Cu1 118.30(14) . 2_664 ?
C2 N5 Cu1 132.17(16) . 2_664 ?
C4 N6 Na1 177.3(5) . . ?
N5 C2 N2 110.55(19) . . ?
N5 C2 C3 124.6(2) . . ?
N2 C2 C3 124.8(2) . . ?
N6 C4 C5 160.8(4) . 7_575 ?
N6 C4 C5 160.8(4) . . ?
C5 C4 C5 38.5(7) 7_575 . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.068

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 646384'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H9 Cu4 N11 O'
_chemical_formula_weight         517.41

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   P2/n

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

_cell_length_a                   12.670(2)
_cell_length_b                   3.9209(7)
_cell_length_c                   15.407(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.995(3)
_cell_angle_gamma                90.00
_cell_volume                     751.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2131
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2444
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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 area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_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            4243
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1478
_reflns_number_gt                1357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0456P)^2^+0.5601P] 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         1478
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 -0.42354(3) 1.53860(11) -0.07677(3) 0.04203(16) Uani 1 1 d . . .
Cu2 Cu -0.00873(3) 0.89694(11) 0.11657(2) 0.03913(16) Uani 1 1 d . . .
N1 N -0.1194(2) 1.1447(7) 0.03566(15) 0.0344(6) Uani 1 1 d . . .
N2 N -0.1139(2) 1.1983(7) -0.05011(16) 0.0376(6) Uani 1 1 d . . .
N3 N -0.2025(2) 1.3453(7) -0.08879(16) 0.0374(6) Uani 1 1 d . . .
H3 H -0.2172 1.4042 -0.1435 0.045 Uiso 1 1 calc R . .
N4 N -0.2673(2) 1.3912(7) -0.03080(16) 0.0347(6) Uani 1 1 d . . .
C1 C -0.2140(2) 1.2671(8) 0.04597(19) 0.0319(6) Uani 1 1 d . . .
C2 C -0.2535(3) 1.2685(10) 0.1305(2) 0.0475(8) Uani 1 1 d . . .
H2A H -0.2009 1.1641 0.1758 0.071 Uiso 1 1 calc R . .
H2B H -0.3196 1.1430 0.1235 0.071 Uiso 1 1 calc R . .
H2C H -0.2656 1.4993 0.1470 0.071 Uiso 1 1 calc R . .
C3 C -0.4573(2) 1.3776(7) -0.19679(17) 0.0365(6) Uani 0.50 1 d P . 1
N5 N -0.4794(2) 1.2718(8) -0.2675(2) 0.0426(7) Uani 0.50 1 d P . 1
N5' N -0.4573(2) 1.3776(7) -0.19679(17) 0.0365(6) Uani 0.50 1 d P . 2
C3' C -0.4794(2) 1.2718(8) -0.2675(2) 0.0426(7) Uani 0.50 1 d P . 2
C4 C -0.4814(2) 1.8927(7) -0.01762(18) 0.0350(6) Uani 0.50 1 d P . 3
N6 N -0.4814(2) 1.8927(7) -0.01762(18) 0.0350(6) Uani 0.50 1 d P . 4
O1W O -0.2500 1.7770(10) -0.2500 0.0607(10) Uani 1 2 d S . .
H1W H -0.3052 1.8904 -0.2436 0.073 Uiso 0.50 1 d PR . .

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 0.0395(3) 0.0497(3) 0.0349(2) -0.01142(17) 0.00202(18) 0.01335(18)
Cu2 0.0333(2) 0.0573(3) 0.0251(2) 0.00902(16) 0.00136(16) 0.00514(16)
N1 0.0292(13) 0.0505(15) 0.0224(12) 0.0044(11) 0.0024(9) 0.0077(11)
N2 0.0312(13) 0.0564(16) 0.0248(12) 0.0079(12) 0.0045(10) 0.0109(12)
N3 0.0354(14) 0.0524(16) 0.0234(12) 0.0066(11) 0.0027(10) 0.0092(12)
N4 0.0306(13) 0.0438(15) 0.0283(13) -0.0013(10) 0.0023(10) 0.0062(10)
C1 0.0288(14) 0.0381(15) 0.0273(14) -0.0053(12) 0.0016(11) 0.0008(12)
C2 0.0421(18) 0.072(2) 0.0304(16) -0.0022(16) 0.0111(13) 0.0056(17)
C3 0.0405(16) 0.0432(16) 0.0233(13) -0.0073(11) -0.0002(11) 0.0080(12)
N5 0.0377(15) 0.0486(17) 0.0404(17) -0.0016(14) 0.0048(12) -0.0012(13)
N5' 0.0405(16) 0.0432(16) 0.0233(13) -0.0073(11) -0.0002(11) 0.0080(12)
C3' 0.0377(15) 0.0486(17) 0.0404(17) -0.0016(14) 0.0048(12) -0.0012(13)
C4 0.0361(15) 0.0360(14) 0.0333(15) -0.0050(11) 0.0075(11) -0.0009(11)
N6 0.0361(15) 0.0360(14) 0.0333(15) -0.0050(11) 0.0075(11) -0.0009(11)
O1W 0.062(2) 0.052(2) 0.064(2) 0.000 0.0027(19) 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 C4 1.884(3) . ?
Cu1 C3 1.923(3) . ?
Cu1 N4 2.055(2) . ?
Cu2 C3' 1.874(3) 4_676 ?
Cu2 N5 1.874(3) 4_676 ?
Cu2 N1 1.949(2) . ?
Cu2 N2 2.052(3) 3_575 ?
N1 C1 1.328(4) . ?
N1 N2 1.353(3) . ?
N2 N3 1.301(3) . ?
N2 Cu2 2.052(3) 3_575 ?
N3 N4 1.335(3) . ?
N3 H3 0.8600 . ?
N4 C1 1.337(4) . ?
C1 C2 1.482(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N5 1.150(4) . ?
N5 Cu2 1.874(3) 4_575 ?
C4 C4 1.150(5) 3_495 ?
O1W H1W 0.8500 . ?

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
C4 Cu1 C3 132.15(12) . . ?
C4 Cu1 N4 118.61(11) . . ?
C3 Cu1 N4 105.19(11) . . ?
C3' Cu2 N5 0.0(2) 4_676 4_676 ?
C3' Cu2 N1 140.67(12) 4_676 . ?
N5 Cu2 N1 140.67(12) 4_676 . ?
C3' Cu2 N2 112.31(11) 4_676 3_575 ?
N5 Cu2 N2 112.31(11) 4_676 3_575 ?
N1 Cu2 N2 107.02(10) . 3_575 ?
C1 N1 N2 106.1(2) . . ?
C1 N1 Cu2 131.3(2) . . ?
N2 N1 Cu2 122.48(19) . . ?
N3 N2 N1 108.4(2) . . ?
N3 N2 Cu2 121.44(19) . 3_575 ?
N1 N2 Cu2 130.13(18) . 3_575 ?
N2 N3 N4 109.9(2) . . ?
N2 N3 H3 125.1 . . ?
N4 N3 H3 125.1 . . ?
N3 N4 C1 105.8(2) . . ?
N3 N4 Cu1 118.81(18) . . ?
C1 N4 Cu1 134.3(2) . . ?
N1 C1 N4 109.9(3) . . ?
N1 C1 C2 124.8(3) . . ?
N4 C1 C2 125.3(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C3 Cu1 177.6(3) . . ?
C3 N5 Cu2 177.3(3) . 4_575 ?
C4 C4 Cu1 178.7(4) 3_495 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.088


