# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hong Deng'
_publ_contact_author_email       DH@SCNU.EDU.CN

_publ_section_title              
;
In Situ Solvothermal Syntheses of Heteronuclear
Copper(I)-Alkaline Metallic Tetrazole-based Coordination Polymer
;
loop_
_publ_author_name
'Hong Deng'
'Yinghua Li'
'Biao Liu'
'Guo Peng'
'Yongcai Qiu'

# Attachment 'Cifs.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 713551'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H3 Cu2 I2 K N4'
_chemical_formula_sum            'C2 H3 Cu2 I2 K N4'
_chemical_formula_weight         503.06

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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/m
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   19.446(2)
_cell_length_b                   4.2397(5)
_cell_length_c                   12.4437(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.177(2)
_cell_angle_gamma                90.00
_cell_volume                     980.15(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    11.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1249
_exptl_absorpt_correction_T_max  0.1890
_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2512
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.17
_reflns_number_total             1005
_reflns_number_gt                857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0252P)²+2.0338P] where P=(Fo²+2Fc²)/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         1005
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
I2 I 0.35488(3) 0.5000 0.59386(4) 0.03499(16) Uani 1 2 d S . .
Cu1 Cu 0.42457(5) 0.0000 0.54910(8) 0.0366(3) Uani 1 2 d S . .
I1 I 0.82900(2) 0.0000 0.93274(4) 0.03280(16) Uani 1 2 d S . .
Cu2 Cu 0.69710(5) 0.0000 0.94980(9) 0.0467(3) Uani 1 2 d S . .
C1 C 0.5513(4) 0.0000 0.7665(6) 0.0320(17) Uani 1 2 d S . .
N4 N 0.5257(3) 0.0000 0.6548(5) 0.0289(14) Uani 1 2 d S . .
N1 N 0.6229(3) 0.0000 0.7958(5) 0.0333(15) Uani 1 2 d S . .
N2 N 0.6414(3) 0.0000 0.7013(5) 0.0343(15) Uani 1 2 d S . .
C2 C 0.5061(4) 0.0000 0.8453(7) 0.054(3) Uani 1 2 d S . .
H2A H 0.4610 0.1019 0.8099 0.081 Uiso 0.50 1 calc PR . .
H2B H 0.5308 0.1115 0.9128 0.081 Uiso 0.50 1 calc PR . .
H2C H 0.4975 -0.2134 0.8637 0.081 Uiso 0.50 1 calc PR . .
N3 N 0.5823(3) 0.0000 0.6190(5) 0.0288(14) Uani 1 2 d S . .
K1 K 0.74248(9) 0.5000 0.69112(16) 0.0401(4) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I2 0.0383(3) 0.0286(3) 0.0428(3) 0.000 0.0193(2) 0.000
Cu1 0.0260(5) 0.0558(6) 0.0267(5) 0.000 0.0059(4) 0.000
I1 0.0313(3) 0.0334(3) 0.0331(3) 0.000 0.0085(2) 0.000
Cu2 0.0342(5) 0.0742(8) 0.0273(5) 0.000 0.0023(4) 0.000
C1 0.028(4) 0.039(4) 0.029(4) 0.000 0.009(3) 0.000
N4 0.031(3) 0.036(3) 0.019(3) 0.000 0.006(3) 0.000
N1 0.023(3) 0.047(4) 0.030(4) 0.000 0.008(3) 0.000
N2 0.023(3) 0.050(4) 0.028(4) 0.000 0.004(3) 0.000
C2 0.029(4) 0.103(8) 0.034(5) 0.000 0.014(4) 0.000
N3 0.011(3) 0.043(4) 0.027(3) 0.000 -0.004(2) 0.000
K1 0.0405(9) 0.0336(9) 0.0475(11) 0.000 0.0148(8) 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
I2 Cu1 2.6621(7) 1_565 ?
I2 Cu1 2.6621(7) . ?
I2 K1 3.492(2) 5_666 ?
I2 K1 3.5069(15) 3_445 ?
I2 K1 3.5069(15) 3_455 ?
Cu1 N4 2.017(6) . ?
Cu1 N3 2.057(6) 5_656 ?
Cu1 I2 2.6621(7) 1_545 ?
I1 Cu2 2.6355(11) . ?
I1 Cu2 2.7067(8) 7_657 ?
I1 Cu2 2.7067(8) 7_647 ?
I1 K1 3.6574(16) 1_545 ?
I1 K1 3.6574(16) . ?
Cu2 N1 2.030(6) . ?
Cu2 I1 2.7067(8) 7_657 ?
Cu2 I1 2.7067(8) 7_647 ?
Cu2 Cu2 2.9613(13) 7_657 ?
Cu2 Cu2 2.9613(13) 7_647 ?
C1 N1 1.331(9) . ?
C1 N4 1.331(9) . ?
C1 C2 1.497(11) . ?
N4 N3 1.304(8) . ?
N1 N2 1.329(9) . ?
N2 N3 1.293(7) . ?
N2 K1 2.918(4) . ?
N2 K1 2.918(4) 1_545 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N3 Cu1 2.057(6) 5_656 ?
K1 N2 2.918(4) 1_565 ?
K1 I2 3.492(2) 5_666 ?
K1 I2 3.5069(15) 3 ?
K1 I2 3.5069(15) 3_545 ?
K1 I1 3.6574(16) 1_565 ?
K1 K1 4.2397(5) 1_565 ?
K1 K1 4.2397(5) 1_545 ?

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
Cu1 I2 Cu1 105.56(4) 1_565 . ?
Cu1 I2 K1 86.81(3) 1_565 5_666 ?
Cu1 I2 K1 86.81(3) . 5_666 ?
Cu1 I2 K1 164.00(3) 1_565 3_445 ?
Cu1 I2 K1 89.92(3) . 3_445 ?
K1 I2 K1 98.29(4) 5_666 3_445 ?
Cu1 I2 K1 89.92(3) 1_565 3_455 ?
Cu1 I2 K1 164.00(3) . 3_455 ?
K1 I2 K1 98.29(4) 5_666 3_455 ?
K1 I2 K1 74.38(4) 3_445 3_455 ?
N4 Cu1 N3 114.9(2) . 5_656 ?
N4 Cu1 I2 108.79(10) . 1_545 ?
N3 Cu1 I2 109.18(8) 5_656 1_545 ?
N4 Cu1 I2 108.79(10) . . ?
N3 Cu1 I2 109.18(8) 5_656 . ?
I2 Cu1 I2 105.56(4) 1_545 . ?
Cu2 I1 Cu2 67.31(3) . 7_657 ?
Cu2 I1 Cu2 67.31(3) . 7_647 ?
Cu2 I1 Cu2 103.11(4) 7_657 7_647 ?
Cu2 I1 K1 81.01(3) . 1_545 ?
Cu2 I1 K1 141.61(3) 7_657 1_545 ?
Cu2 I1 K1 82.87(3) 7_647 1_545 ?
Cu2 I1 K1 81.01(3) . . ?
Cu2 I1 K1 82.87(3) 7_657 . ?
Cu2 I1 K1 141.61(3) 7_647 . ?
K1 I1 K1 70.85(4) 1_545 . ?
N1 Cu2 I1 111.21(17) . . ?
N1 Cu2 I1 108.37(10) . 7_657 ?
I1 Cu2 I1 112.69(3) . 7_657 ?
N1 Cu2 I1 108.37(10) . 7_647 ?
I1 Cu2 I1 112.69(3) . 7_647 ?
I1 Cu2 I1 103.11(4) 7_657 7_647 ?
N1 Cu2 Cu2 127.59(8) . 7_657 ?
I1 Cu2 Cu2 57.49(3) . 7_657 ?
I1 Cu2 Cu2 55.20(2) 7_657 7_657 ?
I1 Cu2 Cu2 123.40(5) 7_647 7_657 ?
N1 Cu2 Cu2 127.59(8) . 7_647 ?
I1 Cu2 Cu2 57.49(3) . 7_647 ?
I1 Cu2 Cu2 123.40(5) 7_657 7_647 ?
I1 Cu2 Cu2 55.20(2) 7_647 7_647 ?
Cu2 Cu2 Cu2 91.42(5) 7_657 7_647 ?
N1 C1 N4 108.9(7) . . ?
N1 C1 C2 126.1(7) . . ?
N4 C1 C2 125.0(7) . . ?
N3 N4 C1 105.3(6) . . ?
N3 N4 Cu1 122.5(4) . . ?
C1 N4 Cu1 132.3(5) . . ?
N2 N1 C1 107.0(6) . . ?
N2 N1 Cu2 122.2(4) . . ?
C1 N1 Cu2 130.8(5) . . ?
N3 N2 N1 106.9(5) . . ?
N3 N2 K1 114.7(3) . . ?
N1 N2 K1 113.6(3) . . ?
N3 N2 K1 114.7(3) . 1_545 ?
N1 N2 K1 113.6(3) . 1_545 ?
K1 N2 K1 93.17(17) . 1_545 ?
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 . . ?
N2 N3 N4 111.9(6) . . ?
N2 N3 Cu1 125.5(5) . 5_656 ?
N4 N3 Cu1 122.6(4) . 5_656 ?
N2 K1 N2 93.17(17) . 1_565 ?
N2 K1 I2 82.75(13) . 5_666 ?
N2 K1 I2 82.75(13) 1_565 5_666 ?
N2 K1 I2 161.84(14) . 3 ?
N2 K1 I2 94.13(9) 1_565 3 ?
I2 K1 I2 81.71(4) 5_666 3 ?
N2 K1 I2 94.13(9) . 3_545 ?
N2 K1 I2 161.84(14) 1_565 3_545 ?
I2 K1 I2 81.71(4) 5_666 3_545 ?
I2 K1 I2 74.38(4) 3 3_545 ?
N2 K1 I1 122.52(13) . 1_565 ?
N2 K1 I1 72.28(11) 1_565 1_565 ?
I2 K1 I1 144.552(18) 5_666 1_565 ?
I2 K1 I1 75.58(2) 3 1_565 ?
I2 K1 I1 116.86(5) 3_545 1_565 ?
N2 K1 I1 72.28(11) . . ?
N2 K1 I1 122.52(13) 1_565 . ?
I2 K1 I1 144.552(18) 5_666 . ?
I2 K1 I1 116.86(5) 3 . ?
I2 K1 I1 75.58(2) 3_545 . ?
I1 K1 I1 70.85(4) 1_565 . ?
N2 K1 K1 136.58(8) . 1_565 ?
N2 K1 K1 43.42(8) 1_565 1_565 ?
I2 K1 K1 90.0 5_666 1_565 ?
I2 K1 K1 52.808(19) 3 1_565 ?
I2 K1 K1 127.192(19) 3_545 1_565 ?
I1 K1 K1 54.577(18) 1_565 1_565 ?
I1 K1 K1 125.423(18) . 1_565 ?
N2 K1 K1 43.42(8) . 1_545 ?
N2 K1 K1 136.58(8) 1_565 1_545 ?
I2 K1 K1 90.0 5_666 1_545 ?
I2 K1 K1 127.192(19) 3 1_545 ?
I2 K1 K1 52.808(19) 3_545 1_545 ?
I1 K1 K1 125.423(18) 1_565 1_545 ?
I1 K1 K1 54.577(18) . 1_545 ?
K1 K1 K1 180.00(9) 1_565 1_545 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.140

data_2
_database_code_depnum_ccdc_archive 'CCDC 713552'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H9 Cu3 I K N12'
_chemical_formula_sum            'C6 H9 Cu3 I K N12'
_chemical_formula_weight         605.87

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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/m
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   9.3946(14)
_cell_length_b                   13.260(2)
_cell_length_c                   12.7927(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.674(2)
_cell_angle_gamma                90.00
_cell_volume                     1591.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1892
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      27.96

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    6.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1961
_exptl_absorpt_correction_T_max  0.2938
_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3989
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.20
_reflns_number_total             1509
_reflns_number_gt                1318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0436P)²+14.0111P] where P=(Fo²+2Fc²)/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         1509
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
I1 I 0.20432(6) 0.5000 0.60868(4) 0.0354(2) Uani 1 2 d S . .
Cu1 Cu 0.15435(8) 0.37765(5) 0.77855(6) 0.0331(2) Uani 1 1 d . . .
Cu2 Cu 0.08810(12) 0.5000 0.41606(8) 0.0333(3) Uani 1 2 d S . .
N4 N 0.2660(5) 0.2527(4) 0.7469(4) 0.0324(11) Uani 1 1 d . . .
N3 N 0.3918(5) 0.2305(4) 0.7959(4) 0.0320(11) Uani 1 1 d . . .
C2 C 0.2509(6) 0.1865(4) 0.6686(4) 0.0297(12) Uani 1 1 d . . .
N2 N 0.4484(5) 0.1547(4) 0.7490(3) 0.0281(10) Uani 1 1 d . . .
N1 N 0.3620(5) 0.1246(3) 0.6679(3) 0.0262(10) Uani 1 1 d . . .
C1 C 0.1259(7) 0.1825(6) 0.5934(5) 0.0451(17) Uani 1 1 d . . .
H1A H 0.1543 0.1550 0.5281 0.068 Uiso 1 1 calc R . .
H1B H 0.0889 0.2493 0.5822 0.068 Uiso 1 1 calc R . .
H1C H 0.0535 0.1405 0.6212 0.068 Uiso 1 1 calc R . .
N5 N 0.2244(5) 0.4512(4) 0.9059(4) 0.0325(11) Uani 1 1 d . . .
N6 N 0.2877(6) 0.4167(4) 0.9958(4) 0.0371(12) Uani 1 1 d . . .
C3 C 0.3237(10) 0.5000 1.0479(6) 0.0346(19) Uani 1 2 d S . .
C4 C 0.3963(12) 0.5000 1.1558(7) 0.048(3) Uani 1 2 d S . .
H4A H 0.3327 0.4728 1.2052 0.073 Uiso 0.50 1 calc PR . .
H4B H 0.4214 0.5678 1.1754 0.073 Uiso 0.50 1 calc PR . .
H4C H 0.4808 0.4594 1.1554 0.073 Uiso 0.50 1 calc PR . .
K1 K 0.5000 0.24818(19) 1.0000 0.0627(7) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0366(3) 0.0389(4) 0.0301(3) 0.000 -0.0041(2) 0.000
Cu1 0.0304(4) 0.0311(4) 0.0364(4) -0.0055(3) -0.0115(3) 0.0002(3)
Cu2 0.0382(6) 0.0272(5) 0.0338(6) 0.000 -0.0070(4) 0.000
N4 0.032(3) 0.032(3) 0.032(2) -0.006(2) -0.014(2) 0.007(2)
N3 0.030(3) 0.036(3) 0.029(2) -0.004(2) -0.010(2) 0.004(2)
C2 0.028(3) 0.032(3) 0.028(3) -0.003(2) -0.009(2) -0.001(2)
N2 0.029(3) 0.028(3) 0.026(2) 0.0011(19) -0.0086(19) 0.001(2)
N1 0.026(2) 0.024(2) 0.027(2) -0.0023(18) -0.0087(19) 0.0001(19)
C1 0.037(4) 0.050(4) 0.046(4) -0.014(3) -0.019(3) 0.010(3)
N5 0.038(3) 0.026(2) 0.032(3) 0.009(2) -0.014(2) -0.004(2)
N6 0.050(3) 0.031(3) 0.029(3) 0.004(2) -0.011(2) 0.001(2)
C3 0.043(5) 0.038(5) 0.022(4) 0.000 -0.004(4) 0.000
C4 0.061(7) 0.056(6) 0.026(4) 0.000 -0.019(4) 0.000
K1 0.0939(19) 0.0499(13) 0.0404(12) 0.000 -0.0377(12) 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
I1 Cu2 2.6482(12) . ?
I1 Cu2 2.7507(13) 5_566 ?
I1 Cu1 2.7695(9) 6_565 ?
I1 Cu1 2.7695(9) . ?
Cu1 N5 1.984(5) . ?
Cu1 N2 2.000(5) 8_455 ?
Cu1 N4 2.012(5) . ?
Cu1 K1 3.6463(14) 7_557 ?
Cu2 N1 2.038(4) 4_556 ?
Cu2 N1 2.038(4) 7_556 ?
Cu2 I1 2.7507(13) 5_566 ?
Cu2 Cu2 2.772(2) 5_566 ?
N4 C2 1.334(7) . ?
N4 N3 1.344(6) . ?
N3 N2 1.297(7) . ?
N3 K1 2.768(4) . ?
C2 N1 1.328(7) . ?
C2 C1 1.485(7) . ?
N2 N1 1.348(6) . ?
N2 Cu1 2.000(5) 8 ?
N1 Cu2 2.038(4) 7_556 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N5 N5 1.294(9) 6_565 ?
N5 N6 1.351(6) . ?
N6 C3 1.326(7) . ?
N6 K1 2.994(6) . ?
C3 N6 1.326(7) 6_565 ?
C3 C4 1.511(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
K1 N3 2.768(4) 2_657 ?
K1 N6 2.994(6) 2_657 ?
K1 N2 3.455(4) 2_657 ?
K1 Cu1 3.6463(14) 7_557 ?
K1 Cu1 3.6463(14) 8 ?
K1 K1 4.6975(7) 7_557 ?
K1 K1 4.6975(7) 7_657 ?

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
Cu2 I1 Cu2 61.76(4) . 5_566 ?
Cu2 I1 Cu1 130.73(3) . 6_565 ?
Cu2 I1 Cu1 83.41(3) 5_566 6_565 ?
Cu2 I1 Cu1 130.73(3) . . ?
Cu2 I1 Cu1 83.41(3) 5_566 . ?
Cu1 I1 Cu1 71.72(3) 6_565 . ?
N5 Cu1 N2 122.8(2) . 8_455 ?
N5 Cu1 N4 114.45(19) . . ?
N2 Cu1 N4 107.1(2) 8_455 . ?
N5 Cu1 I1 107.11(14) . . ?
N2 Cu1 I1 100.09(13) 8_455 . ?
N4 Cu1 I1 102.42(15) . . ?
N5 Cu1 K1 73.50(14) . 7_557 ?
N2 Cu1 K1 68.43(13) 8_455 7_557 ?
N4 Cu1 K1 90.57(15) . 7_557 ?
I1 Cu1 K1 164.97(4) . 7_557 ?
N1 Cu2 N1 108.4(3) 4_556 7_556 ?
N1 Cu2 I1 113.31(12) 4_556 . ?
N1 Cu2 I1 113.31(12) 7_556 . ?
N1 Cu2 I1 101.10(13) 4_556 5_566 ?
N1 Cu2 I1 101.10(13) 7_556 5_566 ?
I1 Cu2 I1 118.24(4) . 5_566 ?
N1 Cu2 Cu2 124.69(13) 4_556 5_566 ?
N1 Cu2 Cu2 124.69(13) 7_556 5_566 ?
I1 Cu2 Cu2 60.94(4) . 5_566 ?
I1 Cu2 Cu2 57.30(4) 5_566 5_566 ?
C2 N4 N3 105.4(5) . . ?
C2 N4 Cu1 130.9(4) . . ?
N3 N4 Cu1 122.8(4) . . ?
N2 N3 N4 109.0(4) . . ?
N2 N3 K1 111.2(3) . . ?
N4 N3 K1 134.2(4) . . ?
N1 C2 N4 110.8(5) . . ?
N1 C2 C1 124.9(5) . . ?
N4 C2 C1 124.3(5) . . ?
N3 N2 N1 109.9(4) . . ?
N3 N2 Cu1 119.5(3) . 8 ?
N1 N2 Cu1 128.7(4) . 8 ?
C2 N1 N2 104.9(4) . . ?
C2 N1 Cu2 134.8(4) . 7_556 ?
N2 N1 Cu2 120.0(3) . 7_556 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 N5 N6 109.8(3) 6_565 . ?
N5 N5 Cu1 119.45(13) 6_565 . ?
N6 N5 Cu1 130.4(4) . . ?
C3 N6 N5 103.7(5) . . ?
C3 N6 K1 117.3(5) . . ?
N5 N6 K1 122.3(4) . . ?
N6 C3 N6 112.9(7) . 6_565 ?
N6 C3 C4 123.6(3) . . ?
N6 C3 C4 123.6(3) 6_565 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 K1 N3 170.3(2) 2_657 . ?
N3 K1 N6 80.30(14) 2_657 2_657 ?
N3 K1 N6 107.15(15) . 2_657 ?
N3 K1 N6 107.15(14) 2_657 . ?
N3 K1 N6 80.30(14) . . ?
N6 K1 N6 83.5(2) 2_657 . ?
N3 K1 N2 20.50(12) 2_657 2_657 ?
N3 K1 N2 151.16(15) . 2_657 ?
N6 K1 N2 100.77(12) 2_657 2_657 ?
N6 K1 N2 110.42(12) . 2_657 ?
N3 K1 Cu1 50.95(10) 2_657 7_557 ?
N3 K1 Cu1 123.54(12) . 7_557 ?
N6 K1 Cu1 128.06(9) 2_657 7_557 ?
N6 K1 Cu1 93.81(10) . 7_557 ?
N2 K1 Cu1 32.58(8) 2_657 7_557 ?
N3 K1 Cu1 123.54(12) 2_657 8 ?
N3 K1 Cu1 50.95(10) . 8 ?
N6 K1 Cu1 93.81(10) 2_657 8 ?
N6 K1 Cu1 128.06(9) . 8 ?
N2 K1 Cu1 120.93(10) 2_657 8 ?
Cu1 K1 Cu1 125.53(7) 7_557 8 ?
N3 K1 K1 108.90(10) 2_657 7_557 ?
N3 K1 K1 71.20(10) . 7_557 ?
N6 K1 K1 131.13(14) 2_657 7_557 ?
N6 K1 K1 47.70(11) . 7_557 ?
N2 K1 K1 95.78(8) 2_657 7_557 ?
Cu1 K1 K1 64.58(2) 7_557 7_557 ?
Cu1 K1 K1 116.01(4) 8 7_557 ?
N3 K1 K1 71.20(10) 2_657 7_657 ?
N3 K1 K1 108.90(10) . 7_657 ?
N6 K1 K1 47.70(11) 2_657 7_657 ?
N6 K1 K1 131.13(14) . 7_657 ?
N2 K1 K1 84.65(8) 2_657 7_657 ?
Cu1 K1 K1 116.01(4) 7_557 7_657 ?
Cu1 K1 K1 64.58(2) 8 7_657 ?
K1 K1 K1 178.83(12) 7_557 7_657 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.139

data_3
_database_code_depnum_ccdc_archive 'CCDC 713553'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H9 Cu2 I N9 Na'
_chemical_formula_sum            'C6 H9 Cu2 I N9 Na'
_chemical_formula_weight         484.21

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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                   9.5131(13)
_cell_length_b                   15.302(2)
_cell_length_c                   9.8789(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1438.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8258
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2851
_exptl_absorpt_correction_T_max  0.3566
_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6752
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.19
_reflns_number_total             1329
_reflns_number_gt                1106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0362P)²+1.9885P] where P=(Fo²+2Fc²)/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         1329
_refine_ls_number_parameters     103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
I1 I 0.13788(6) 0.7500 0.51342(5) 0.04800(19) Uani 1 2 d S . .
Cu1 Cu 0.11152(6) 0.58104(4) 0.57621(6) 0.03311(18) Uani 1 1 d . . .
N1 N 0.1748(4) 0.5060(2) 0.4206(4) 0.0305(8) Uani 1 1 d . . .
N2 N 0.0945(4) 0.4390(2) 0.3783(4) 0.0279(8) Uani 1 1 d . . .
C2 C 0.2865(5) 0.5054(3) 0.3388(5) 0.0348(11) Uani 1 1 d . . .
C1 C 0.4063(6) 0.5665(4) 0.3516(8) 0.072(2) Uani 1 1 d . . .
H1A H 0.4903 0.5343 0.3719 0.109 Uiso 1 1 calc R . .
H1B H 0.3878 0.6074 0.4233 0.109 Uiso 1 1 calc R . .
H1C H 0.4186 0.5977 0.2681 0.109 Uiso 1 1 calc R . .
N4 N 0.2776(4) 0.4413(2) 0.2492(4) 0.0307(9) Uani 1 1 d . . .
Na1 Na 0.0931(3) 0.2500 0.2196(3) 0.0489(7) Uani 1 2 d S . .
N3 N 0.1568(4) 0.4000(2) 0.2759(4) 0.0323(9) Uani 1 1 d . . .
N5 N -0.0850(11) 0.2500 0.0553(11) 0.091(3) Uani 1 2 d S . .
C3 C -0.1626(12) 0.2690(13) -0.0245(12) 0.063(7) Uani 0.50 1 d PD A -1
C4 C -0.2569(15) 0.2988(13) -0.1309(13) 0.117(8) Uani 0.50 1 d PD A -1
H4A H -0.3472 0.3121 -0.0927 0.175 Uiso 0.50 1 calc PR A -1
H4B H -0.2670 0.2537 -0.1978 0.175 Uiso 0.50 1 calc PR A -1
H4C H -0.2188 0.3503 -0.1725 0.175 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
I1 0.0623(4) 0.0283(3) 0.0535(4) 0.000 0.0046(2) 0.000
Cu1 0.0301(3) 0.0336(3) 0.0357(3) -0.0062(2) -0.0012(2) -0.0036(2)
N1 0.0274(19) 0.027(2) 0.037(2) -0.0082(17) 0.0001(16) -0.0047(16)
N2 0.0281(19) 0.0246(19) 0.031(2) -0.0063(16) 0.0026(15) -0.0033(15)
C2 0.029(2) 0.032(3) 0.043(3) -0.011(2) 0.006(2) -0.005(2)
C1 0.051(4) 0.057(4) 0.109(6) -0.039(4) 0.026(4) -0.026(3)
N4 0.0279(19) 0.0267(19) 0.037(2) -0.0031(17) 0.0058(16) -0.0060(16)
Na1 0.0655(19) 0.0264(14) 0.0549(19) 0.000 -0.0057(15) 0.000
N3 0.030(2) 0.028(2) 0.039(2) -0.0046(18) 0.0013(16) -0.0032(16)
N5 0.082(6) 0.102(8) 0.089(7) 0.000 -0.030(5) 0.000
C3 0.064(7) 0.07(2) 0.056(7) -0.003(7) 0.008(5) -0.009(7)
C4 0.072(9) 0.22(2) 0.061(9) -0.018(11) -0.019(7) 0.035(11)

_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
I1 Cu1 2.6707(7) 7_575 ?
I1 Cu1 2.6707(7) . ?
I1 Na1 3.271(3) 2_565 ?
I1 Na1 3.433(3) 5_566 ?
Cu1 N1 2.011(4) . ?
Cu1 N2 2.034(3) 5_566 ?
Cu1 N4 2.038(4) 2_565 ?
N1 C2 1.335(5) . ?
N1 N2 1.345(5) . ?
N2 N3 1.315(5) . ?
N2 Cu1 2.034(3) 5_566 ?
C2 N4 1.323(6) . ?
C2 C1 1.480(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N4 N3 1.338(5) . ?
N4 Cu1 2.038(4) 2_564 ?
Na1 N5 2.346(10) . ?
Na1 N3 2.438(4) . ?
Na1 N3 2.438(4) 7_565 ?
Na1 I1 3.271(3) 2_564 ?
Na1 I1 3.433(3) 5_566 ?
N5 C3 1.118(13) 7_565 ?
N5 C3 1.118(13) . ?
C3 C4 1.456(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Cu1 I1 Cu1 150.98(3) 7_575 . ?
Cu1 I1 Na1 85.92(2) 7_575 2_565 ?
Cu1 I1 Na1 85.92(2) . 2_565 ?
Cu1 I1 Na1 76.198(17) 7_575 5_566 ?
Cu1 I1 Na1 76.198(17) . 5_566 ?
Na1 I1 Na1 91.28(2) 2_565 5_566 ?
N1 Cu1 N2 111.80(14) . 5_566 ?
N1 Cu1 N4 112.97(15) . 2_565 ?
N2 Cu1 N4 106.75(15) 5_566 2_565 ?
N1 Cu1 I1 110.31(11) . . ?
N2 Cu1 I1 106.73(10) 5_566 . ?
N4 Cu1 I1 107.99(10) 2_565 . ?
C2 N1 N2 105.0(3) . . ?
C2 N1 Cu1 134.9(3) . . ?
N2 N1 Cu1 120.2(3) . . ?
N3 N2 N1 109.2(3) . . ?
N3 N2 Cu1 122.3(3) . 5_566 ?
N1 N2 Cu1 126.4(3) . 5_566 ?
N4 C2 N1 111.1(4) . . ?
N4 C2 C1 125.1(4) . . ?
N1 C2 C1 123.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N4 N3 105.9(4) . . ?
C2 N4 Cu1 130.7(3) . 2_564 ?
N3 N4 Cu1 122.0(3) . 2_564 ?
N5 Na1 N3 109.71(11) . . ?
N5 Na1 N3 109.71(11) . 7_565 ?
N3 Na1 N3 140.6(2) . 7_565 ?
N5 Na1 I1 97.7(3) . 2_564 ?
N3 Na1 I1 87.00(11) . 2_564 ?
N3 Na1 I1 87.00(11) 7_565 2_564 ?
N5 Na1 I1 94.0(3) . 5_566 ?
N3 Na1 I1 89.07(12) . 5_566 ?
N3 Na1 I1 89.07(12) 7_565 5_566 ?
I1 Na1 I1 168.32(10) 2_564 5_566 ?
N2 N3 N4 108.9(3) . . ?
N2 N3 Na1 119.4(3) . . ?
N4 N3 Na1 127.9(3) . . ?
C3 N5 Na1 164.6(10) 7_565 . ?
C3 N5 Na1 164.6(10) . . ?
N5 C3 C4 175.9(18) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.102


