# 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        'Jing-Lin Zuo'
_publ_contact_author_email       ZUOJL@NETRA.NJU.EDU.CN

_publ_section_title              
;
Hydrothermal Syntheses and Structures of Three
Novel Coordination Polymers Assembled from 1,2,3-Triazole Ligands
and Cd(II)/Cu(I) Salts
;
loop_
_publ_author_name
'Jing-Lin Zuo'
'Xiao-Di Du'
'Yan-Hong Peng'
'Xiao-Zeng You'
;
Xin-Hui Zhou
;

# Attachment '1-3.cif'

#============================================================================
data_1
_database_code_depnum_ccdc_archive 'CCDC 707173'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Cd3 Cl3 N9'
_chemical_formula_weight         647.75

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   8.7114(12)
_cell_length_b                   13.7087(18)
_cell_length_c                   11.8156(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.082(2)
_cell_angle_gamma                90.00
_cell_volume                     1409.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2037
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.1

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3764
_exptl_absorpt_correction_T_max  0.4310
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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'
_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            3734
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1381
_reflns_number_gt                1275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0484P)²+0.0000P] 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         1381
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
N5 N 0.5000 0.7004(5) 0.7500 0.0203(16) Uani 1 2 d S . .
N4 N 0.3822(6) 0.6456(4) 0.7142(4) 0.0194(11) Uani 1 1 d . . .
Cl2 Cl 0.18063(18) 0.63523(10) 0.44332(11) 0.0213(3) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.62670(4) 0.2500 0.0177(2) Uani 1 2 d S . .
Cd1 Cd 0.15702(5) 0.71563(3) 0.64564(3) 0.01841(18) Uani 1 1 d . . .
N3 N -0.0691(7) 0.7963(3) 0.6066(4) 0.0194(11) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.57107(14) 0.7500 0.0246(5) Uani 1 2 d S . .
C1 C -0.2601(8) 0.8867(5) 0.5408(5) 0.0233(14) Uani 1 1 d . . .
H1 H -0.3229 0.9253 0.4930 0.028 Uiso 1 1 calc R . .
C2 C -0.1197(8) 0.8507(5) 0.5175(5) 0.0237(14) Uani 1 1 d . . .
H2 H -0.0680 0.8618 0.4519 0.028 Uiso 1 1 calc R . .
C3 C 0.4255(8) 0.5533(4) 0.7276(5) 0.0240(14) Uani 1 1 d . . .
H3 H 0.3659 0.4986 0.7099 0.029 Uiso 1 1 calc R . .
N1 N -0.2915(6) 0.8563(3) 0.6446(4) 0.0175(11) Uani 1 1 d . . .
N2 N -0.1725(6) 0.8018(3) 0.6832(4) 0.0190(11) Uani 1 1 d . . .


_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
N5 N4 1.322(6) . ?
N5 N4 1.322(6) 2_656 ?
N5 Cd2 2.371(7) 7_566 ?
N4 C3 1.327(8) . ?
N4 Cd1 2.292(5) . ?
Cl2 Cd1 2.6504(14) . ?
Cl2 Cd2 2.7057(14) . ?
Cl2 Cd1 2.7286(15) 7_566 ?
Cd2 N1 2.269(5) 8_565 ?
Cd2 N1 2.269(5) 7_466 ?
Cd2 N5 2.371(7) 7_566 ?
Cd2 Cl2 2.7057(14) 2 ?
Cd2 Cl1 2.711(2) 5_566 ?
Cd1 N3 2.284(5) . ?
Cd1 N2 2.339(5) 2_556 ?
Cd1 Cl2 2.7286(15) 7_566 ?
Cd1 Cl1 2.7386(15) . ?
N3 N2 1.313(8) . ?
N3 C2 1.345(8) . ?
Cl1 Cd2 2.711(2) 5_566 ?
Cl1 Cd1 2.7386(15) 2_556 ?
C1 N1 1.338(7) . ?
C1 C2 1.360(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C3 1.375(14) 2_656 ?
C3 H3 0.9300 . ?
N1 N2 1.339(7) . ?
N1 Cd2 2.269(5) 7_466 ?
N2 Cd1 2.339(5) 2_556 ?

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
N4 N5 N4 110.9(7) . 2_656 ?
N4 N5 Cd2 124.6(3) . 7_566 ?
N4 N5 Cd2 124.6(3) 2_656 7_566 ?
N5 N4 C3 107.0(5) . . ?
N5 N4 Cd1 120.7(4) . . ?
C3 N4 Cd1 132.3(4) . . ?
Cd1 Cl2 Cd2 135.20(6) . . ?
Cd1 Cl2 Cd1 95.90(5) . 7_566 ?
Cd2 Cl2 Cd1 89.83(4) . 7_566 ?
N1 Cd2 N1 168.2(2) 8_565 7_466 ?
N1 Cd2 N5 84.12(11) 8_565 7_566 ?
N1 Cd2 N5 84.12(11) 7_466 7_566 ?
N1 Cd2 Cl2 90.72(12) 8_565 . ?
N1 Cd2 Cl2 88.77(12) 7_466 . ?
N5 Cd2 Cl2 87.52(3) 7_566 . ?
N1 Cd2 Cl2 88.77(12) 8_565 2 ?
N1 Cd2 Cl2 90.72(12) 7_466 2 ?
N5 Cd2 Cl2 87.52(3) 7_566 2 ?
Cl2 Cd2 Cl2 175.05(6) . 2 ?
N1 Cd2 Cl1 95.88(11) 8_565 5_566 ?
N1 Cd2 Cl1 95.88(11) 7_466 5_566 ?
N5 Cd2 Cl1 180.000(1) 7_566 5_566 ?
Cl2 Cd2 Cl1 92.48(3) . 5_566 ?
Cl2 Cd2 Cl1 92.48(3) 2 5_566 ?
N3 Cd1 N4 170.50(17) . . ?
N3 Cd1 N2 86.50(17) . 2_556 ?
N4 Cd1 N2 84.12(17) . 2_556 ?
N3 Cd1 Cl2 97.31(13) . . ?
N4 Cd1 Cl2 92.18(13) . . ?
N2 Cd1 Cl2 170.38(14) 2_556 . ?
N3 Cd1 Cl2 91.06(13) . 7_566 ?
N4 Cd1 Cl2 89.90(13) . 7_566 ?
N2 Cd1 Cl2 87.01(13) 2_556 7_566 ?
Cl2 Cd1 Cl2 84.10(5) . 7_566 ?
N3 Cd1 Cl1 89.72(13) . . ?
N4 Cd1 Cl1 88.66(13) . . ?
N2 Cd1 Cl1 89.03(13) 2_556 . ?
Cl2 Cd1 Cl1 99.79(4) . . ?
Cl2 Cd1 Cl1 175.90(4) 7_566 . ?
N2 N3 C2 107.5(5) . . ?
N2 N3 Cd1 120.3(4) . . ?
C2 N3 Cd1 132.0(5) . . ?
Cd2 Cl1 Cd1 136.35(3) 5_566 . ?
Cd2 Cl1 Cd1 136.35(3) 5_566 2_556 ?
Cd1 Cl1 Cd1 87.29(6) . 2_556 ?
N1 C1 C2 107.6(5) . . ?
N1 C1 H1 126.2 . . ?
C2 C1 H1 126.2 . . ?
N3 C2 C1 107.6(6) . . ?
N3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
N4 C3 C3 107.6(4) . 2_656 ?
N4 C3 H3 126.2 . . ?
C3 C3 H3 126.2 2_656 . ?
C1 N1 N2 107.1(5) . . ?
C1 N1 Cd2 132.9(4) . 7_466 ?
N2 N1 Cd2 119.9(3) . 7_466 ?
N3 N2 N1 110.1(4) . . ?
N3 N2 Cd1 123.9(4) . 2_556 ?
N1 N2 Cd1 125.8(4) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.248
#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 707174'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cd3 N18 O6'
_chemical_formula_weight         853.69

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'Fd-3m '
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.5954(8)
_cell_length_b                   18.5954(8)
_cell_length_c                   18.5954(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6430.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1452
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.3

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_T_max  0.8235
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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'
_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            8287
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.94
_reflns_number_total             343
_reflns_number_gt                291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0109P)²+54.2605P] 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         343
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_restrained_S_all      1.326
_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
C1 C 0.0995(2) 0.3877(4) 0.0995(2) 0.0442(16) Uani 1 2 d S . .
H1 H 0.0786 0.3474 0.0786 0.053 Uiso 1 2 calc SR . .
Cd1 Cd 0.0000 0.5000 0.0000 0.0292(3) Uani 1 12 d S . .
Cd2 Cd 0.1250 0.6250 0.1250 0.0290(4) Uani 1 24 d S . .
N1 N 0.08370(18) 0.4578(3) 0.08370(18) 0.0373(12) Uani 1 2 d S . .
N2 N 0.1250 0.4979(4) 0.1250 0.0361(17) Uani 1 4 d S . .
O1 O 0.1330(5) 0.2262(3) 0.0238(3) 0.046(2) Uani 0.50 2 d SP . .


_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
C1 C1 1.343(12) 27_544 ?
C1 N1 1.367(8) . ?
C1 H1 0.9300 . ?
Cd1 N1 2.337(5) 29_554 ?
Cd1 N1 2.337(5) 97_565 ?
Cd1 N1 2.337(5) . ?
Cd1 N1 2.337(5) 81_455 ?
Cd1 N1 2.337(5) 125 ?
Cd1 N1 2.337(5) 177 ?
Cd2 N2 2.364(7) 58_554 ?
Cd2 N2 2.364(7) 50_464 ?
Cd2 N2 2.364(7) . ?
Cd2 N2 2.364(7) 29_554 ?
Cd2 N2 2.364(7) 54_455 ?
Cd2 N2 2.364(7) 81_455 ?
N1 N2 1.318(6) . ?
N2 N1 1.318(6) 27_544 ?

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
C1 C1 N1 107.6(3) 27_544 . ?
C1 C1 H1 126.2 27_544 . ?
N1 C1 H1 126.2 . . ?
N1 Cd1 N1 89.78(17) 29_554 97_565 ?
N1 Cd1 N1 90.22(17) 29_554 . ?
N1 Cd1 N1 180.0(2) 97_565 . ?
N1 Cd1 N1 90.22(17) 29_554 81_455 ?
N1 Cd1 N1 89.78(17) 97_565 81_455 ?
N1 Cd1 N1 90.22(17) . 81_455 ?
N1 Cd1 N1 180.0 29_554 125 ?
N1 Cd1 N1 90.22(17) 97_565 125 ?
N1 Cd1 N1 89.78(17) . 125 ?
N1 Cd1 N1 89.78(17) 81_455 125 ?
N1 Cd1 N1 89.78(17) 29_554 177 ?
N1 Cd1 N1 90.22(17) 97_565 177 ?
N1 Cd1 N1 89.78(17) . 177 ?
N1 Cd1 N1 180.0(2) 81_455 177 ?
N1 Cd1 N1 90.22(17) 125 177 ?
N2 Cd2 N2 90.000(1) 58_554 50_464 ?
N2 Cd2 N2 90.0 58_554 . ?
N2 Cd2 N2 180.0 50_464 . ?
N2 Cd2 N2 90.0 58_554 29_554 ?
N2 Cd2 N2 90.0 50_464 29_554 ?
N2 Cd2 N2 90.0 . 29_554 ?
N2 Cd2 N2 90.0 58_554 54_455 ?
N2 Cd2 N2 90.0 50_464 54_455 ?
N2 Cd2 N2 90.0 . 54_455 ?
N2 Cd2 N2 180.000(1) 29_554 54_455 ?
N2 Cd2 N2 180.0 58_554 81_455 ?
N2 Cd2 N2 90.0 50_464 81_455 ?
N2 Cd2 N2 90.000(1) . 81_455 ?
N2 Cd2 N2 90.000(1) 29_554 81_455 ?
N2 Cd2 N2 90.0 54_455 81_455 ?
N2 N1 C1 106.8(5) . . ?
N2 N1 Cd1 125.9(4) . . ?
C1 N1 Cd1 127.3(4) . . ?
N1 N2 N1 111.0(7) . 27_544 ?
N1 N2 Cd2 124.5(4) . . ?
N1 N2 Cd2 124.5(4) 27_544 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.94
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.104
#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 707175'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Cu6 I3 N9'
_chemical_formula_weight         966.14

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'
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'
N N 0.0061 0.0033 '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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   17.540(4)
_cell_length_b                   18.008(4)
_cell_length_c                   11.256(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3555.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2420
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.8

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    12.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2605
_exptl_absorpt_correction_T_max  0.2785
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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 Smart Apex CCD'
_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            16760
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3239
_reflns_number_gt                2463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0348P)²+0.0000P] 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         3239
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 1.01695(8) 0.34894(10) 0.19955(15) 0.0361(5) Uani 1 1 d . . .
Cu2 Cu 0.88396(13) 0.2500 0.0293(3) 0.0422(7) Uani 1 2 d S . .
Cu3 Cu 0.74814(9) 0.35990(10) -0.09600(16) 0.0413(5) Uani 1 1 d . . .
Cu4 Cu 1.08419(9) 0.33644(10) 0.41889(15) 0.0395(5) Uani 1 1 d . . .
Cu5 Cu 1.16444(8) 0.34567(10) 0.21575(15) 0.0348(4) Uani 1 1 d . . .
Cu6 Cu 0.92568(9) 0.35565(11) -0.40419(16) 0.0414(5) Uani 1 1 d . . .
Cu7 Cu 1.28153(13) 0.2500 0.0040(2) 0.0387(6) Uani 1 2 d S . .
I1 I 1.09794(6) 0.2500 0.06348(10) 0.0238(3) Uani 1 2 d S . .
I2 I 0.71164(6) 0.2500 0.11421(10) 0.0241(3) Uani 1 2 d S . .
I3 I 1.08861(5) 0.46191(5) 0.29944(8) 0.0314(2) Uani 1 1 d . . .
I4 I 0.96347(6) 0.2500 0.35730(10) 0.0260(3) Uani 1 2 d S . .
I5 I 0.83399(6) 0.2500 -0.26188(10) 0.0321(3) Uani 1 2 d S . .
C1 C 0.9168(7) 0.4646(7) 0.0820(13) 0.032(3) Uani 1 1 d . . .
H1 H 0.9421 0.5056 0.1130 0.039 Uiso 1 1 calc R . .
C2 C 0.8544(8) 0.4675(7) 0.0172(12) 0.037(4) Uani 1 1 d . . .
H2 H 0.8283 0.5106 -0.0033 0.044 Uiso 1 1 calc R . .
C3 C 0.6271(7) 0.3521(7) -0.2786(10) 0.026(3) Uani 1 1 d . . .
H3 H 0.6582 0.3527 -0.3455 0.031 Uiso 1 1 calc R . .
C4 C 0.5486(7) 0.3511(7) -0.2755(10) 0.025(3) Uani 1 1 d . . .
H4 H 0.5171 0.3511 -0.3420 0.030 Uiso 1 1 calc R . .
H5 H 1.3897 0.4886 0.0821 0.030 Uiso 1 1 d R . .
H6 H 1.2846 0.4824 0.2233 0.030 Uiso 1 1 d R . .
C5 C 1.3536(7) 0.4507(7) 0.0852(12) 0.032(3) Uani 1 1 d . . .
C6 C 1.2956(7) 0.4482(7) 0.1637(11) 0.026(3) Uani 1 1 d . . .
N1 N 0.9382(5) 0.3940(6) 0.0967(9) 0.023(2) Uani 1 1 d . . .
N2 N 0.8859(5) 0.3539(6) 0.0369(9) 0.026(3) Uani 1 1 d . . .
N3 N 0.8345(5) 0.3982(6) -0.0146(9) 0.031(3) Uani 1 1 d . . .
N4 N 0.6491(5) 0.3522(5) -0.1643(9) 0.023(2) Uani 1 1 d . . .
N5 N 0.5867(5) 0.3489(6) -0.0944(9) 0.026(2) Uani 1 1 d . . .
N6 N 0.5245(5) 0.3500(6) -0.1651(10) 0.032(3) Uani 1 1 d . . .
N7 N 1.3528(5) 0.3930(5) 0.0146(9) 0.027(3) Uani 1 1 d . . .
N8 N 1.2910(5) 0.3528(5) 0.0476(8) 0.021(2) Uani 1 1 d . . .
N9 N 1.2574(5) 0.3861(5) 0.1379(8) 0.019(2) Uani 1 1 d . . .


_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 1.976(9) . ?
Cu1 Cu5 2.594(2) . ?
Cu1 I3 2.6425(19) . ?
Cu1 I4 2.685(2) . ?
Cu1 Cu4 2.745(2) . ?
Cu1 I1 2.7456(19) . ?
Cu2 N2 1.872(10) . ?
Cu2 N2 1.872(10) 8_565 ?
Cu2 I2 3.170(3) . ?
Cu3 N3 1.900(10) . ?
Cu3 N4 1.904(9) . ?
Cu3 I5 3.110(2) . ?
Cu4 N5 1.988(10) 6_656 ?
Cu4 I3 2.630(2) . ?
Cu4 Cu5 2.690(2) . ?
Cu4 I4 2.718(2) . ?
Cu4 I2 2.749(2) 6_656 ?
Cu5 N9 1.990(9) . ?
Cu5 I3 2.6529(19) . ?
Cu5 I1 2.6955(19) . ?
Cu5 I2 2.705(2) 6_656 ?
Cu6 N6 1.904(10) 6_655 ?
Cu6 N7 1.906(10) 6 ?
Cu6 I5 2.962(2) . ?
Cu7 N8 1.922(10) . ?
Cu7 N8 1.922(10) 8_565 ?
Cu7 I5 2.877(3) 6_655 ?
I1 Cu5 2.6955(19) 8_565 ?
I1 Cu1 2.7456(19) 8_565 ?
I2 Cu5 2.705(2) 6_556 ?
I2 Cu5 2.705(2) 3_455 ?
I2 Cu4 2.749(2) 3_455 ?
I2 Cu4 2.749(2) 6_556 ?
I4 Cu1 2.685(2) 8_565 ?
I4 Cu4 2.718(2) 8_565 ?
I5 Cu7 2.877(3) 6 ?
I5 Cu6 2.962(2) 8_565 ?
I5 Cu3 3.110(2) 8_565 ?
C1 C2 1.316(17) . ?
C1 N1 1.335(15) . ?
C1 H1 0.9300 . ?
C2 N3 1.344(16) . ?
C2 H2 0.9300 . ?
C3 N4 1.343(15) . ?
C3 C4 1.378(16) . ?
C3 H3 0.9300 . ?
C4 N6 1.312(15) . ?
C4 H4 0.9300 . ?
C5 N7 1.308(15) . ?
C5 C6 1.349(16) . ?
C5 H5 0.9308 . ?
C6 N9 1.334(15) . ?
C6 H6 0.9309 . ?
N1 N2 1.349(13) . ?
N2 N3 1.336(13) . ?
N4 N5 1.350(13) . ?
N5 N6 1.350(13) . ?
N5 Cu4 1.988(10) 6_556 ?
N6 Cu6 1.904(10) 6 ?
N7 N8 1.355(12) . ?
N7 Cu6 1.906(10) 6_655 ?
N8 N9 1.320(12) . ?

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 Cu5 138.3(3) . . ?
N1 Cu1 I3 105.4(3) . . ?
Cu5 Cu1 I3 60.87(5) . . ?
N1 Cu1 I4 114.6(3) . . ?
Cu5 Cu1 I4 106.67(7) . . ?
I3 Cu1 I4 113.31(7) . . ?
N1 Cu1 Cu4 149.4(3) . . ?
Cu5 Cu1 Cu4 60.43(6) . . ?
I3 Cu1 Cu4 58.41(5) . . ?
I4 Cu1 Cu4 60.06(6) . . ?
N1 Cu1 I1 107.5(3) . . ?
Cu5 Cu1 I1 60.56(5) . . ?
I3 Cu1 I1 119.39(6) . . ?
I4 Cu1 I1 96.84(6) . . ?
Cu4 Cu1 I1 103.07(7) . . ?
N2 Cu2 N2 174.4(6) . 8_565 ?
N2 Cu2 I2 90.2(3) . . ?
N2 Cu2 I2 90.2(3) 8_565 . ?
N3 Cu3 N4 161.5(5) . . ?
N3 Cu3 I5 97.7(3) . . ?
N4 Cu3 I5 98.8(3) . . ?
N5 Cu4 I3 114.2(3) 6_656 . ?
N5 Cu4 Cu5 145.7(3) 6_656 . ?
I3 Cu4 Cu5 59.80(6) . . ?
N5 Cu4 I4 109.6(3) 6_656 . ?
I3 Cu4 I4 112.61(7) . . ?
Cu5 Cu4 I4 103.07(7) . . ?
N5 Cu4 Cu1 153.3(3) 6_656 . ?
I3 Cu4 Cu1 58.84(5) . . ?
Cu5 Cu4 Cu1 57.00(6) . . ?
I4 Cu4 Cu1 58.86(5) . . ?
N5 Cu4 I2 100.4(3) 6_656 6_656 ?
I3 Cu4 I2 113.15(6) . 6_656 ?
Cu5 Cu4 I2 59.63(6) . 6_656 ?
I4 Cu4 I2 105.94(7) . 6_656 ?
Cu1 Cu4 I2 105.89(7) . 6_656 ?
N9 Cu5 Cu1 141.1(3) . . ?
N9 Cu5 I3 106.2(3) . . ?
Cu1 Cu5 I3 60.47(5) . . ?
N9 Cu5 Cu4 145.7(3) . . ?
Cu1 Cu5 Cu4 62.57(6) . . ?
I3 Cu5 Cu4 58.98(6) . . ?
N9 Cu5 I1 108.0(3) . . ?
Cu1 Cu5 I1 62.50(6) . . ?
I3 Cu5 I1 120.88(6) . . ?
Cu4 Cu5 I1 105.94(7) . . ?
N9 Cu5 I2 107.1(3) . 6_656 ?
Cu1 Cu5 I2 111.68(7) . 6_656 ?
I3 Cu5 I2 113.87(7) . 6_656 ?
Cu4 Cu5 I2 61.27(6) . 6_656 ?
I1 Cu5 I2 100.10(6) . 6_656 ?
N6 Cu6 N7 153.8(5) 6_655 6 ?
N6 Cu6 I5 103.8(3) 6_655 . ?
N7 Cu6 I5 102.4(3) 6 . ?
N8 Cu7 N8 148.7(6) . 8_565 ?
N8 Cu7 I5 102.4(3) . 6_655 ?
N8 Cu7 I5 102.4(3) 8_565 6_655 ?
Cu5 I1 Cu5 79.45(8) . 8_565 ?
Cu5 I1 Cu1 56.94(5) . . ?
Cu5 I1 Cu1 106.49(6) 8_565 . ?
Cu5 I1 Cu1 106.49(6) . 8_565 ?
Cu5 I1 Cu1 56.94(5) 8_565 8_565 ?
Cu1 I1 Cu1 80.92(8) . 8_565 ?
Cu5 I2 Cu5 79.12(8) 6_556 3_455 ?
Cu5 I2 Cu4 101.98(6) 6_556 3_455 ?
Cu5 I2 Cu4 59.10(5) 3_455 3_455 ?
Cu5 I2 Cu4 59.10(5) 6_556 6_556 ?
Cu5 I2 Cu4 101.98(6) 3_455 6_556 ?
Cu4 I2 Cu4 68.97(8) 3_455 6_556 ?
Cu5 I2 Cu2 120.34(5) 6_556 . ?
Cu5 I2 Cu2 120.34(5) 3_455 . ?
Cu4 I2 Cu2 137.26(5) 3_455 . ?
Cu4 I2 Cu2 137.26(5) 6_556 . ?
Cu4 I3 Cu1 62.75(6) . . ?
Cu4 I3 Cu5 61.22(6) . . ?
Cu1 I3 Cu5 58.66(5) . . ?
Cu1 I4 Cu1 83.16(8) 8_565 . ?
Cu1 I4 Cu4 106.05(6) 8_565 . ?
Cu1 I4 Cu4 61.08(5) . . ?
Cu1 I4 Cu4 61.08(5) 8_565 8_565 ?
Cu1 I4 Cu4 106.05(6) . 8_565 ?
Cu4 I4 Cu4 69.88(8) . 8_565 ?
Cu7 I5 Cu6 70.20(5) 6 . ?
Cu7 I5 Cu6 70.20(5) 6 8_565 ?
Cu6 I5 Cu6 79.94(8) . 8_565 ?
Cu7 I5 Cu3 114.45(5) 6 8_565 ?
Cu6 I5 Cu3 175.19(6) . 8_565 ?
Cu6 I5 Cu3 100.30(5) 8_565 8_565 ?
Cu7 I5 Cu3 114.45(5) 6 . ?
Cu6 I5 Cu3 100.30(5) . . ?
Cu6 I5 Cu3 175.19(6) 8_565 . ?
Cu3 I5 Cu3 79.05(7) 8_565 . ?
C2 C1 N1 110.0(12) . . ?
C2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
C1 C2 N3 109.0(11) . . ?
C1 C2 H2 125.5 . . ?
N3 C2 H2 125.5 . . ?
N4 C3 C4 105.3(10) . . ?
N4 C3 H3 127.4 . . ?
C4 C3 H3 127.4 . . ?
N6 C4 C3 110.2(10) . . ?
N6 C4 H4 124.9 . . ?
C3 C4 H4 124.9 . . ?
N7 C5 C6 111.3(12) . . ?
N7 C5 H5 124.5 . . ?
C6 C5 H5 124.2 . . ?
N9 C6 C5 105.3(11) . . ?
N9 C6 H6 127.5 . . ?
C5 C6 H6 127.2 . . ?
C1 N1 N2 104.9(9) . . ?
C1 N1 Cu1 131.3(9) . . ?
N2 N1 Cu1 123.2(8) . . ?
N3 N2 N1 110.8(9) . . ?
N3 N2 Cu2 124.4(8) . . ?
N1 N2 Cu2 124.8(8) . . ?
N2 N3 C2 105.3(10) . . ?
N2 N3 Cu3 122.0(8) . . ?
C2 N3 Cu3 132.2(9) . . ?
C3 N4 N5 109.0(9) . . ?
C3 N4 Cu3 130.5(8) . . ?
N5 N4 Cu3 120.5(8) . . ?
N4 N5 N6 108.1(10) . . ?
N4 N5 Cu4 127.1(7) . 6_556 ?
N6 N5 Cu4 124.7(7) . 6_556 ?
C4 N6 N5 107.4(9) . . ?
C4 N6 Cu6 132.8(9) . 6 ?
N5 N6 Cu6 119.7(8) . 6 ?
C5 N7 N8 105.5(10) . . ?
C5 N7 Cu6 132.0(9) . 6_655 ?
N8 N7 Cu6 121.7(8) . 6_655 ?
N9 N8 N7 108.9(9) . . ?
N9 N8 Cu7 126.6(7) . . ?
N7 N8 Cu7 121.0(7) . . ?
N8 N9 C6 109.0(9) . . ?
N8 N9 Cu5 122.6(7) . . ?
C6 N9 Cu5 128.4(8) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.293
#===END


