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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Fu Yunlong'
_publ_contact_author_email       YUNLONGFU@DNS.SXNU.EDU.CN
_publ_author_name                'Yunlong Fu'

data_aa
_database_code_depnum_ccdc_archive 'CCDC 746479'
#TrackingRef '- revised 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cu4 I5 N3'
_chemical_formula_weight         1042.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   8.7682(10)
_cell_length_b                   16.8580(19)
_cell_length_c                   13.7225(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.213(2)
_cell_angle_gamma                90.00
_cell_volume                     2022.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    11.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2895
_exptl_absorpt_correction_T_max  0.4527
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11263
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3974
_reflns_number_gt                3524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00124(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3974
_refine_ls_number_parameters     187
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_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 0.97942(3) 0.183125(17) 0.58200(2) 0.03311(8) Uani 1 1 d . . .
I2 I 0.46007(3) 0.209543(16) 0.54926(2) 0.03233(8) Uani 1 1 d . . .
I3 I 0.74823(4) 0.415454(17) 0.55613(2) 0.03768(9) Uani 1 1 d . . .
I4 I 0.71603(3) 0.241199(17) 0.808249(19) 0.03468(9) Uani 1 1 d . . .
I5 I 0.28789(3) -0.014454(16) 0.58823(2) 0.03250(8) Uani 1 1 d . . .
Cu1 Cu 0.71420(7) 0.16475(3) 0.46212(4) 0.04234(15) Uani 1 1 d . . .
Cu2 Cu 0.73107(7) 0.26494(3) 0.61453(4) 0.03977(15) Uani 1 1 d . . .
Cu3 Cu 0.45093(7) 0.07038(3) 0.46250(4) 0.03728(14) Uani 1 1 d . . .
Cu4 Cu 0.89879(7) 0.30289(4) 0.46174(5) 0.04870(17) Uani 1 1 d . . .
N1 N 0.3024(4) 0.07061(19) 0.3322(2) 0.0256(7) Uani 1 1 d . . .
N2 N 0.1147(4) 0.0695(2) 0.1835(3) 0.0385(9) Uani 1 1 d D . .
N3 N 1.0910(5) 0.3437(3) 0.4124(3) 0.0482(10) Uani 1 1 d . . .
C1 C 0.2673(6) -0.0105(3) 0.3009(3) 0.0461(13) Uani 1 1 d . . .
H1A H 0.2358 -0.0408 0.3560 0.055 Uiso 1 1 calc R . .
H1B H 0.3587 -0.0350 0.2788 0.055 Uiso 1 1 calc R . .
C2 C 0.1413(6) -0.0131(3) 0.2188(3) 0.0488(13) Uani 1 1 d . . .
H2A H 0.1717 -0.0465 0.1660 0.059 Uiso 1 1 calc R . .
H2B H 0.0484 -0.0346 0.2426 0.059 Uiso 1 1 calc R . .
C3 C 0.1594(6) 0.1095(4) 0.3540(4) 0.0539(15) Uani 1 1 d . . .
H3A H 0.1819 0.1614 0.3821 0.065 Uiso 1 1 calc R . .
H3B H 0.1094 0.0783 0.4019 0.065 Uiso 1 1 calc R . .
C4 C 0.0512(6) 0.1186(3) 0.2613(3) 0.0516(14) Uani 1 1 d . . .
H4A H -0.0507 0.1006 0.2734 0.062 Uiso 1 1 calc R . .
H4B H 0.0453 0.1738 0.2414 0.062 Uiso 1 1 calc R . .
C5 C 0.3650(6) 0.1128(3) 0.2506(3) 0.0515(14) Uani 1 1 d . . .
H5A H 0.4653 0.0916 0.2400 0.062 Uiso 1 1 calc R . .
H5B H 0.3769 0.1685 0.2671 0.062 Uiso 1 1 calc R . .
C6 C 0.2616(6) 0.1048(3) 0.1567(3) 0.0508(14) Uani 1 1 d . . .
H6A H 0.2435 0.1564 0.1268 0.061 Uiso 1 1 calc R . .
H6B H 0.3091 0.0709 0.1105 0.061 Uiso 1 1 calc R . .
C7 C 1.2007(6) 0.3579(3) 0.3776(4) 0.0449(12) Uani 1 1 d . . .
C8 C 1.3418(6) 0.3763(4) 0.3329(5) 0.0691(17) Uani 1 1 d . . .
H8A H 1.3511 0.4328 0.3262 0.104 Uiso 1 1 calc R . .
H8B H 1.3403 0.3519 0.2697 0.104 Uiso 1 1 calc R . .
H8C H 1.4273 0.3565 0.3735 0.104 Uiso 1 1 calc R . .
H1 H 0.043(5) 0.068(3) 0.134(3) 0.063(17) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.03004(17) 0.03659(17) 0.03280(15) -0.00074(12) 0.00296(12) 0.00442(12)
I2 0.02709(16) 0.03386(16) 0.03632(16) -0.00912(12) 0.00418(12) -0.00308(12)
I3 0.0443(2) 0.02952(16) 0.03813(16) -0.00032(12) -0.00463(13) 0.00036(12)
I4 0.04230(19) 0.03927(18) 0.02262(14) -0.00076(11) 0.00333(12) 0.00106(13)
I5 0.03480(18) 0.02881(16) 0.03447(16) 0.00005(12) 0.00645(12) 0.00084(12)
Cu1 0.0499(4) 0.0360(3) 0.0415(3) -0.0018(3) 0.0063(3) -0.0027(3)
Cu2 0.0379(3) 0.0442(3) 0.0375(3) -0.0029(3) 0.0050(2) -0.0015(3)
Cu3 0.0361(3) 0.0394(3) 0.0353(3) -0.0025(2) -0.0047(2) 0.0018(2)
Cu4 0.0421(4) 0.0557(4) 0.0484(4) 0.0080(3) 0.0036(3) -0.0059(3)
N1 0.0274(19) 0.0263(18) 0.0227(16) -0.0024(13) -0.0010(14) 0.0023(14)
N2 0.036(2) 0.052(3) 0.0259(19) -0.0007(17) -0.0079(16) -0.0046(18)
N3 0.040(3) 0.052(3) 0.053(3) 0.013(2) 0.003(2) -0.004(2)
C1 0.061(4) 0.031(3) 0.044(3) -0.001(2) -0.015(2) -0.003(2)
C2 0.066(4) 0.038(3) 0.040(3) -0.002(2) -0.015(2) -0.012(2)
C3 0.046(3) 0.074(4) 0.040(3) -0.015(3) -0.011(2) 0.027(3)
C4 0.039(3) 0.070(4) 0.045(3) -0.003(3) -0.003(2) 0.021(3)
C5 0.042(3) 0.072(4) 0.039(3) 0.016(3) -0.005(2) -0.018(3)
C6 0.045(3) 0.074(4) 0.033(3) 0.014(2) -0.002(2) -0.016(3)
C7 0.048(3) 0.036(3) 0.051(3) 0.007(2) 0.005(3) -0.001(2)
C8 0.053(4) 0.075(4) 0.083(4) 0.013(3) 0.034(3) 0.008(3)

_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 2.6431(7) . ?
I1 Cu4 2.6698(7) . ?
I1 Cu1 2.7654(7) . ?
I2 Cu3 2.6294(6) . ?
I2 Cu2 2.6473(7) . ?
I2 Cu1 2.7124(7) . ?
I3 Cu2 2.6685(7) . ?
I3 Cu4 2.6968(8) . ?
I4 Cu1 2.6415(7) 4_566 ?
I4 Cu4 2.6573(7) 4_566 ?
I4 Cu2 2.7011(7) . ?
I5 Cu3 2.6177(7) 3_656 ?
I5 Cu1 2.6260(7) 3_656 ?
I5 Cu3 2.7255(7) . ?
Cu1 I5 2.6260(7) 3_656 ?
Cu1 I4 2.6415(7) 4_565 ?
Cu1 Cu2 2.6838(8) . ?
Cu1 Cu3 2.8038(9) . ?
Cu1 Cu4 2.8361(9) . ?
Cu2 Cu4 2.7240(9) . ?
Cu3 N1 2.134(3) . ?
Cu3 I5 2.6177(7) 3_656 ?
Cu3 Cu3 2.7019(11) 3_656 ?
Cu4 N3 1.985(4) . ?
Cu4 I4 2.6573(7) 4_565 ?
N1 C1 1.459(5) . ?
N1 C3 1.465(6) . ?
N1 C5 1.467(6) . ?
N2 C2 1.487(6) . ?
N2 C6 1.489(6) . ?
N2 C4 1.491(6) . ?
N2 H1 0.893(19) . ?
N3 C7 1.130(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.538(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.527(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.455(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Cu2 I1 Cu4 61.69(2) . . ?
Cu2 I1 Cu1 59.449(19) . . ?
Cu4 I1 Cu1 62.88(2) . . ?
Cu3 I2 Cu2 117.69(2) . . ?
Cu3 I2 Cu1 63.300(19) . . ?
Cu2 I2 Cu1 60.084(19) . . ?
Cu2 I3 Cu4 61.02(2) . . ?
Cu1 I4 Cu4 64.72(2) 4_566 4_566 ?
Cu1 I4 Cu2 134.54(2) 4_566 . ?
Cu4 I4 Cu2 138.71(2) 4_566 . ?
Cu3 I5 Cu1 64.649(19) 3_656 3_656 ?
Cu3 I5 Cu3 60.71(2) 3_656 . ?
Cu1 I5 Cu3 109.49(2) 3_656 . ?
I5 Cu1 I4 111.66(2) 3_656 4_565 ?
I5 Cu1 Cu2 144.21(3) 3_656 . ?
I4 Cu1 Cu2 104.00(3) 4_565 . ?
I5 Cu1 I2 113.24(2) 3_656 . ?
I4 Cu1 I2 103.81(2) 4_565 . ?
Cu2 Cu1 I2 58.755(19) . . ?
I5 Cu1 I1 104.71(2) 3_656 . ?
I4 Cu1 I1 110.74(2) 4_565 . ?
Cu2 Cu1 I1 58.007(18) . . ?
I2 Cu1 I1 112.88(2) . . ?
I5 Cu1 Cu3 57.532(18) 3_656 . ?
I4 Cu1 Cu3 113.29(2) 4_565 . ?
Cu2 Cu1 Cu3 110.72(3) . . ?
I2 Cu1 Cu3 56.906(19) . . ?
I1 Cu1 Cu3 135.96(3) . . ?
I5 Cu1 Cu4 141.70(3) 3_656 . ?
I4 Cu1 Cu4 57.910(19) 4_565 . ?
Cu2 Cu1 Cu4 59.06(2) . . ?
I2 Cu1 Cu4 105.05(3) . . ?
I1 Cu1 Cu4 56.912(18) . . ?
Cu3 Cu1 Cu4 159.38(3) . . ?
I1 Cu2 I2 119.27(2) . . ?
I1 Cu2 I3 112.34(2) . . ?
I2 Cu2 I3 107.63(2) . . ?
I1 Cu2 Cu1 62.54(2) . . ?
I2 Cu2 Cu1 61.161(19) . . ?
I3 Cu2 Cu1 111.44(3) . . ?
I1 Cu2 I4 100.91(2) . . ?
I2 Cu2 I4 99.97(2) . . ?
I3 Cu2 I4 116.38(2) . . ?
Cu1 Cu2 I4 132.05(3) . . ?
I1 Cu2 Cu4 59.64(2) . . ?
I2 Cu2 Cu4 110.14(2) . . ?
I3 Cu2 Cu4 60.00(2) . . ?
Cu1 Cu2 Cu4 63.26(2) . . ?
I4 Cu2 Cu4 149.37(3) . . ?
N1 Cu3 I5 105.66(9) . 3_656 ?
N1 Cu3 I2 111.98(9) . . ?
I5 Cu3 I2 116.34(2) 3_656 . ?
N1 Cu3 Cu3 118.59(9) . 3_656 ?
I5 Cu3 Cu3 61.62(2) 3_656 3_656 ?
I2 Cu3 Cu3 127.80(3) . 3_656 ?
N1 Cu3 I5 102.43(9) . . ?
I5 Cu3 I5 119.29(2) 3_656 . ?
I2 Cu3 I5 100.46(2) . . ?
Cu3 Cu3 I5 57.67(2) 3_656 . ?
N1 Cu3 Cu1 116.71(9) . . ?
I5 Cu3 Cu1 57.82(2) 3_656 . ?
I2 Cu3 Cu1 59.794(18) . . ?
Cu3 Cu3 Cu1 105.06(3) 3_656 . ?
I5 Cu3 Cu1 140.27(2) . . ?
N3 Cu4 I4 107.70(12) . 4_565 ?
N3 Cu4 I1 106.25(12) . . ?
I4 Cu4 I1 113.28(3) 4_565 . ?
N3 Cu4 I3 112.22(13) . . ?
I4 Cu4 I3 106.83(2) 4_565 . ?
I1 Cu4 I3 110.61(2) . . ?
N3 Cu4 Cu2 149.76(12) . . ?
I4 Cu4 Cu2 102.48(3) 4_565 . ?
I1 Cu4 Cu2 58.674(19) . . ?
I3 Cu4 Cu2 58.98(2) . . ?
N3 Cu4 Cu1 141.62(13) . . ?
I4 Cu4 Cu1 57.369(19) 4_565 . ?
I1 Cu4 Cu1 60.21(2) . . ?
I3 Cu4 Cu1 106.10(3) . . ?
Cu2 Cu4 Cu1 57.68(2) . . ?
C1 N1 C3 108.3(4) . . ?
C1 N1 C5 108.2(4) . . ?
C3 N1 C5 108.3(4) . . ?
C1 N1 Cu3 110.3(2) . . ?
C3 N1 Cu3 107.9(2) . . ?
C5 N1 Cu3 113.6(3) . . ?
C2 N2 C6 109.7(4) . . ?
C2 N2 C4 110.2(4) . . ?
C6 N2 C4 109.3(4) . . ?
C2 N2 H1 108(3) . . ?
C6 N2 H1 113(3) . . ?
C4 N2 H1 107(3) . . ?
C7 N3 Cu4 171.0(5) . . ?
N1 C1 C2 111.8(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 107.6(4) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 C4 111.1(4) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 107.3(4) . . ?
N2 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 C6 111.6(4) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 107.3(4) . . ?
N2 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
N2 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N3 C7 C8 179.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1 I3 0.893(19) 2.74(3) 3.553(4) 152(4) 4_465

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.130

# Attachment '- revised 2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 746480'
#TrackingRef '- revised 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H25 Cu7 I8 N4'
_chemical_formula_weight         1685.34

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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R-3c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.0234(3)
_cell_length_b                   13.0234(3)
_cell_length_c                   61.997(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9106.5(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9024
_exptl_absorpt_coefficient_mu    12.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2167
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15965
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1992
_reflns_number_gt                1757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+181.6911P] 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         1992
_refine_ls_number_parameters     108
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.007

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 0.68410(4) 0.99885(4) 0.013535(8) 0.03134(17) Uani 1 1 d . . .
I2 I 0.6667 1.01072(5) 0.0833 0.0353(2) Uani 1 2 d S . .
I3 I 0.80010(4) 0.79925(4) 0.053380(8) 0.03116(17) Uani 1 1 d . . .
I4 I 1.0000 1.0000 0.0000 0.0346(3) Uani 1 6 d S . .
Cu1 Cu 1.0000 1.0000 0.06780(3) 0.0641(6) Uani 1 3 d S . .
Cu2 Cu 0.78846(11) 0.99575(10) 0.050837(18) 0.0490(3) Uani 1 1 d . . .
Cu3 Cu 0.7793(2) 0.9168(2) -0.01422(4) 0.0574(6) Uani 0.50 1 d P . .
Cu3' Cu 0.8605(3) 1.0821(3) -0.01408(5) 0.0688(8) Uani 0.50 1 d P . .
N1 N 1.0000 1.0000 0.10187(16) 0.030(2) Uani 1 3 d SD . .
N2 N 1.0000 1.0000 0.14267(16) 0.032(2) Uani 1 3 d S . .
H2 H 1.0000 1.0000 0.1573 0.039 Uiso 1 3 calc SR . .
N3 N 0.6667 0.3333 0.10522(17) 0.028(2) Uani 1 3 d S . .
N4 N 0.6667 0.3333 0.14599(18) 0.032(2) Uani 1 3 d S . .
C1 C 1.1054(7) 0.9962(8) 0.11031(12) 0.0380(18) Uani 1 1 d D . .
H1A H 1.1771 1.0609 0.1042 0.046 Uiso 1 1 calc R . .
H1B H 1.1007 0.9223 0.1061 0.046 Uiso 1 1 calc R . .
C2 C 1.1102(7) 1.0066(8) 0.13491(12) 0.0356(17) Uani 1 1 d . . .
H2A H 1.1185 0.9428 0.1412 0.043 Uiso 1 1 calc R . .
H2B H 1.1781 1.0814 0.1392 0.043 Uiso 1 1 calc R . .
C3 C 0.6659(8) 0.4398(7) 0.11336(13) 0.0384(18) Uani 1 1 d . . .
H3A H 0.5941 0.4383 0.1087 0.07(3) Uiso 1 1 calc R . .
H3B H 0.7332 0.5106 0.1075 0.07(3) Uiso 1 1 calc R . .
C4 C 0.6721(7) 0.4432(7) 0.13796(12) 0.0345(17) Uani 1 1 d . . .
H4A H 0.7454 0.5118 0.1426 0.08(4) Uiso 1 1 calc R . .
H4B H 0.6064 0.4496 0.1438 0.06(3) Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0291(3) 0.0312(3) 0.0340(3) 0.00004(19) 0.00002(18) 0.0152(2)
I2 0.0411(4) 0.0329(3) 0.0346(4) 0.00725(15) 0.0145(3) 0.0205(2)
I3 0.0330(3) 0.0328(3) 0.0310(3) -0.00068(19) -0.00130(19) 0.0190(2)
I4 0.0342(4) 0.0342(4) 0.0353(6) 0.000 0.000 0.0171(2)
Cu1 0.0758(10) 0.0758(10) 0.0406(11) 0.000 0.000 0.0379(5)
Cu2 0.0551(7) 0.0498(7) 0.0462(7) -0.0003(5) 0.0055(5) 0.0294(6)
Cu3 0.0615(15) 0.0544(15) 0.0525(14) -0.0008(11) 0.0054(12) 0.0261(13)
Cu3' 0.0766(19) 0.0693(18) 0.0598(16) 0.0031(14) 0.0078(14) 0.0358(16)
N1 0.038(4) 0.038(4) 0.014(4) 0.000 0.000 0.0191(19)
N2 0.038(4) 0.038(4) 0.020(5) 0.000 0.000 0.0192(19)
N3 0.031(3) 0.031(3) 0.024(5) 0.000 0.000 0.0155(17)
N4 0.037(4) 0.037(4) 0.022(5) 0.000 0.000 0.0185(19)
C1 0.037(4) 0.054(5) 0.029(4) 0.003(3) 0.005(3) 0.027(4)
C2 0.035(4) 0.046(5) 0.030(4) 0.000(3) -0.008(3) 0.023(4)
C3 0.056(5) 0.035(4) 0.032(4) 0.003(3) -0.002(4) 0.028(4)
C4 0.040(5) 0.034(4) 0.031(4) -0.007(3) -0.001(3) 0.019(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3' 2.625(3) . ?
I1 Cu3 2.639(3) . ?
I1 Cu3' 2.640(3) 21_655 ?
I1 Cu3 2.641(3) 20_565 ?
I1 Cu2 2.6929(13) . ?
I2 Cu2 2.6309(12) 18_654 ?
I2 Cu2 2.6310(12) . ?
I3 Cu3 2.614(3) 21_655 ?
I3 Cu3' 2.623(3) 21_655 ?
I3 Cu2 2.6429(12) . ?
I3 Cu2 2.7069(13) 2_765 ?
I3 Cu1 2.7579(9) . ?
I4 Cu3 2.664(3) 3_675 ?
I4 Cu3 2.664(3) . ?
I4 Cu3 2.664(3) 2_765 ?
I4 Cu3 2.664(3) 20_565 ?
I4 Cu3 2.664(3) 19_775 ?
I4 Cu3 2.664(3) 21_655 ?
I4 Cu3' 2.674(3) 2_765 ?
I4 Cu3' 2.674(3) 3_675 ?
I4 Cu3' 2.674(3) . ?
I4 Cu3' 2.674(3) 20_565 ?
I4 Cu3' 2.674(3) 21_655 ?
I4 Cu3' 2.674(3) 19_775 ?
Cu1 N1 2.112(10) . ?
Cu1 I3 2.7579(9) 3_675 ?
Cu1 I3 2.7579(9) 2_765 ?
Cu1 Cu2 2.9235(15) 2_765 ?
Cu1 Cu2 2.9235(15) 3_675 ?
Cu1 Cu2 2.9235(15) . ?
Cu2 I3 2.7069(13) 3_675 ?
Cu2 Cu3' 2.843(3) 21_655 ?
Cu2 Cu3 2.876(3) 20_565 ?
Cu3 Cu3' 1.865(4) . ?
Cu3 Cu3' 1.899(4) 21_655 ?
Cu3 I3 2.614(3) 20_565 ?
Cu3 I1 2.641(3) 21_655 ?
Cu3 Cu2 2.876(3) 21_655 ?
Cu3' Cu3 1.899(4) 20_565 ?
Cu3' I3 2.623(3) 20_565 ?
Cu3' I1 2.640(3) 20_565 ?
Cu3' Cu2 2.843(3) 20_565 ?
N1 C1 1.492(8) . ?
N1 C1 1.492(8) 2_765 ?
N1 C1 1.492(8) 3_675 ?
N2 C2 1.475(8) 3_675 ?
N2 C2 1.475(8) 2_765 ?
N2 C2 1.475(8) . ?
N2 H2 0.9100 . ?
N3 C3 1.481(8) 3_665 ?
N3 C3 1.481(8) 2_655 ?
N3 C3 1.481(8) . ?
N4 C4 1.483(8) 3_665 ?
N4 C4 1.483(9) 2_655 ?
N4 C4 1.483(8) . ?
C1 C2 1.530(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.527(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
Cu3' I1 Cu3 41.49(9) . . ?
Cu3' I1 Cu3' 71.38(13) . 21_655 ?
Cu3 I1 Cu3' 42.17(9) . 21_655 ?
Cu3' I1 Cu3 42.28(9) . 20_565 ?
Cu3 I1 Cu3 71.13(11) . 20_565 ?
Cu3' I1 Cu3 72.56(10) 21_655 20_565 ?
Cu3' I1 Cu2 102.84(8) . . ?
Cu3 I1 Cu2 102.18(7) . . ?
Cu3' I1 Cu2 64.43(7) 21_655 . ?
Cu3 I1 Cu2 65.25(6) 20_565 . ?
Cu2 I2 Cu2 135.88(6) 18_654 . ?
Cu3 I3 Cu3' 41.72(9) 21_655 21_655 ?
Cu3 I3 Cu2 102.25(6) 21_655 . ?
Cu3' I3 Cu2 65.36(7) 21_655 . ?
Cu3 I3 Cu2 65.40(6) 21_655 2_765 ?
Cu3' I3 Cu2 102.27(7) 21_655 2_765 ?
Cu2 I3 Cu2 124.04(5) . 2_765 ?
Cu3 I3 Cu1 101.67(8) 21_655 . ?
Cu3' I3 Cu1 101.96(8) 21_655 . ?
Cu2 I3 Cu1 65.51(3) . . ?
Cu2 I3 Cu1 64.68(3) 2_765 . ?
Cu3 I4 Cu3 109.62(5) 3_675 . ?
Cu3 I4 Cu3 109.62(5) 3_675 2_765 ?
Cu3 I4 Cu3 109.62(5) . 2_765 ?
Cu3 I4 Cu3 70.38(5) 3_675 20_565 ?
Cu3 I4 Cu3 70.38(5) . 20_565 ?
Cu3 I4 Cu3 180.00(10) 2_765 20_565 ?
Cu3 I4 Cu3 70.38(5) 3_675 19_775 ?
Cu3 I4 Cu3 180.00(10) . 19_775 ?
Cu3 I4 Cu3 70.38(5) 2_765 19_775 ?
Cu3 I4 Cu3 109.62(5) 20_565 19_775 ?
Cu3 I4 Cu3 180.00(10) 3_675 21_655 ?
Cu3 I4 Cu3 70.38(5) . 21_655 ?
Cu3 I4 Cu3 70.38(5) 2_765 21_655 ?
Cu3 I4 Cu3 109.62(5) 20_565 21_655 ?
Cu3 I4 Cu3 109.62(5) 19_775 21_655 ?
Cu3 I4 Cu3' 138.32(8) 3_675 2_765 ?
Cu3 I4 Cu3' 71.65(9) . 2_765 ?
Cu3 I4 Cu3' 40.89(9) 2_765 2_765 ?
Cu3 I4 Cu3' 139.11(9) 20_565 2_765 ?
Cu3 I4 Cu3' 108.35(9) 19_775 2_765 ?
Cu3 I4 Cu3' 41.68(8) 21_655 2_765 ?
Cu3 I4 Cu3' 40.89(9) 3_675 3_675 ?
Cu3 I4 Cu3' 138.32(8) . 3_675 ?
Cu3 I4 Cu3' 71.65(9) 2_765 3_675 ?
Cu3 I4 Cu3' 108.35(9) 20_565 3_675 ?
Cu3 I4 Cu3' 41.68(8) 19_775 3_675 ?
Cu3 I4 Cu3' 139.11(9) 21_655 3_675 ?
Cu3' I4 Cu3' 109.89(6) 2_765 3_675 ?
Cu3 I4 Cu3' 71.65(9) 3_675 . ?
Cu3 I4 Cu3' 40.89(9) . . ?
Cu3 I4 Cu3' 138.32(8) 2_765 . ?
Cu3 I4 Cu3' 41.68(8) 20_565 . ?
Cu3 I4 Cu3' 139.11(9) 19_775 . ?
Cu3 I4 Cu3' 108.35(9) 21_655 . ?
Cu3' I4 Cu3' 109.89(6) 2_765 . ?
Cu3' I4 Cu3' 109.89(6) 3_675 . ?
Cu3 I4 Cu3' 41.68(8) 3_675 20_565 ?
Cu3 I4 Cu3' 108.35(9) . 20_565 ?
Cu3 I4 Cu3' 139.11(9) 2_765 20_565 ?
Cu3 I4 Cu3' 40.89(9) 20_565 20_565 ?
Cu3 I4 Cu3' 71.65(9) 19_775 20_565 ?
Cu3 I4 Cu3' 138.32(8) 21_655 20_565 ?
Cu3' I4 Cu3' 180.00(12) 2_765 20_565 ?
Cu3' I4 Cu3' 70.11(6) 3_675 20_565 ?
Cu3' I4 Cu3' 70.11(6) . 20_565 ?
Cu3 I4 Cu3' 139.11(9) 3_675 21_655 ?
Cu3 I4 Cu3' 41.68(8) . 21_655 ?
Cu3 I4 Cu3' 108.35(9) 2_765 21_655 ?
Cu3 I4 Cu3' 71.65(9) 20_565 21_655 ?
Cu3 I4 Cu3' 138.32(8) 19_775 21_655 ?
Cu3 I4 Cu3' 40.89(9) 21_655 21_655 ?
Cu3' I4 Cu3' 70.11(6) 2_765 21_655 ?
Cu3' I4 Cu3' 180.00(12) 3_675 21_655 ?
Cu3' I4 Cu3' 70.11(6) . 21_655 ?
Cu3' I4 Cu3' 109.89(6) 20_565 21_655 ?
Cu3 I4 Cu3' 108.35(9) 3_675 19_775 ?
Cu3 I4 Cu3' 139.11(9) . 19_775 ?
Cu3 I4 Cu3' 41.68(8) 2_765 19_775 ?
Cu3 I4 Cu3' 138.32(8) 20_565 19_775 ?
Cu3 I4 Cu3' 40.89(9) 19_775 19_775 ?
Cu3 I4 Cu3' 71.65(9) 21_655 19_775 ?
Cu3' I4 Cu3' 70.11(6) 2_765 19_775 ?
Cu3' I4 Cu3' 70.11(6) 3_675 19_775 ?
Cu3' I4 Cu3' 180.00(12) . 19_775 ?
Cu3' I4 Cu3' 109.89(6) 20_565 19_775 ?
Cu3' I4 Cu3' 109.89(6) 21_655 19_775 ?
N1 Cu1 I3 108.92(4) . . ?
N1 Cu1 I3 108.92(4) . 3_675 ?
I3 Cu1 I3 110.02(4) . 3_675 ?
N1 Cu1 I3 108.92(4) . 2_765 ?
I3 Cu1 I3 110.02(4) . 2_765 ?
I3 Cu1 I3 110.02(4) 3_675 2_765 ?
N1 Cu1 Cu2 111.09(5) . 2_765 ?
I3 Cu1 Cu2 56.82(3) . 2_765 ?
I3 Cu1 Cu2 139.99(9) 3_675 2_765 ?
I3 Cu1 Cu2 55.35(3) 2_765 2_765 ?
N1 Cu1 Cu2 111.09(5) . 3_675 ?
I3 Cu1 Cu2 139.99(9) . 3_675 ?
I3 Cu1 Cu2 55.35(3) 3_675 3_675 ?
I3 Cu1 Cu2 56.82(3) 2_765 3_675 ?
Cu2 Cu1 Cu2 107.81(5) 2_765 3_675 ?
N1 Cu1 Cu2 111.09(5) . . ?
I3 Cu1 Cu2 55.35(3) . . ?
I3 Cu1 Cu2 56.82(3) 3_675 . ?
I3 Cu1 Cu2 139.99(9) 2_765 . ?
Cu2 Cu1 Cu2 107.81(5) 2_765 . ?
Cu2 Cu1 Cu2 107.81(5) 3_675 . ?
I2 Cu2 I3 110.77(4) . . ?
I2 Cu2 I1 109.21(5) . . ?
I3 Cu2 I1 109.85(4) . . ?
I2 Cu2 I3 103.60(4) . 3_675 ?
I3 Cu2 I3 115.27(5) . 3_675 ?
I1 Cu2 I3 107.86(4) . 3_675 ?
I2 Cu2 Cu3' 144.78(8) . 21_655 ?
I3 Cu2 Cu3' 56.98(7) . 21_655 ?
I1 Cu2 Cu3' 56.88(7) . 21_655 ?
I3 Cu2 Cu3' 111.43(8) 3_675 21_655 ?
I2 Cu2 Cu3 137.34(7) . 20_565 ?
I3 Cu2 Cu3 111.86(7) . 20_565 ?
I1 Cu2 Cu3 56.50(6) . 20_565 ?
I3 Cu2 Cu3 55.75(6) 3_675 20_565 ?
Cu3' Cu2 Cu3 66.23(9) 21_655 20_565 ?
I2 Cu2 Cu1 108.69(6) . . ?
I3 Cu2 Cu1 59.14(3) . . ?
I1 Cu2 Cu1 141.87(6) . . ?
I3 Cu2 Cu1 58.51(3) 3_675 . ?
Cu3' Cu2 Cu1 92.94(8) 21_655 . ?
Cu3 Cu2 Cu1 91.85(7) 20_565 . ?
Cu3' Cu3 Cu3' 109.39(18) . 21_655 ?
Cu3' Cu3 I3 69.38(12) . 20_565 ?
Cu3' Cu3 I3 175.19(17) 21_655 20_565 ?
Cu3' Cu3 I1 68.86(12) . . ?
Cu3' Cu3 I1 68.94(12) 21_655 . ?
I3 Cu3 I1 114.19(10) 20_565 . ?
Cu3' Cu3 I1 174.16(18) . 21_655 ?
Cu3' Cu3 I1 68.43(13) 21_655 21_655 ?
I3 Cu3 I1 112.32(9) 20_565 21_655 ?
I1 Cu3 I1 114.34(9) . 21_655 ?
Cu3' Cu3 I4 69.83(13) . . ?
Cu3' Cu3 I4 69.43(12) 21_655 . ?
I3 Cu3 I4 105.93(9) 20_565 . ?
I1 Cu3 I4 104.43(9) . . ?
I1 Cu3 I4 104.39(10) 21_655 . ?
Cu3' Cu3 Cu2 120.69(14) . 21_655 ?
Cu3' Cu3 Cu2 119.69(16) 21_655 21_655 ?
I3 Cu3 Cu2 58.85(6) 20_565 21_655 ?
I1 Cu3 Cu2 158.04(12) . 21_655 ?
I1 Cu3 Cu2 58.26(6) 21_655 21_655 ?
I4 Cu3 Cu2 97.52(9) . 21_655 ?
Cu3 Cu3' Cu3 109.34(18) . 20_565 ?
Cu3 Cu3' I3 68.90(12) . 20_565 ?
Cu3 Cu3' I3 174.14(18) 20_565 20_565 ?
Cu3 Cu3' I1 69.65(12) . . ?
Cu3 Cu3' I1 69.29(12) 20_565 . ?
I3 Cu3' I1 114.38(12) 20_565 . ?
Cu3 Cu3' I1 173.14(19) . 20_565 ?
Cu3 Cu3' I1 68.89(13) 20_565 20_565 ?
I3 Cu3' I1 112.16(10) 20_565 20_565 ?
I1 Cu3' I1 114.83(11) . 20_565 ?
Cu3 Cu3' I4 69.28(13) . . ?
Cu3 Cu3' I4 68.89(12) 20_565 . ?
I3 Cu3' I4 105.42(10) 20_565 . ?
I1 Cu3' I4 104.55(10) . . ?
I1 Cu3' I4 104.14(11) 20_565 . ?
Cu3 Cu3' Cu2 119.31(15) . 20_565 ?
Cu3 Cu3' Cu2 120.78(17) 20_565 20_565 ?
I3 Cu3' Cu2 57.67(6) 20_565 20_565 ?
I1 Cu3' Cu2 157.35(13) . 20_565 ?
I1 Cu3' Cu2 58.69(7) 20_565 20_565 ?
I4 Cu3' Cu2 98.09(10) . 20_565 ?
C1 N1 C1 108.4(5) . 2_765 ?
C1 N1 C1 108.4(5) . 3_675 ?
C1 N1 C1 108.4(5) 2_765 3_675 ?
C1 N1 Cu1 110.5(4) . . ?
C1 N1 Cu1 110.5(4) 2_765 . ?
C1 N1 Cu1 110.5(4) 3_675 . ?
C2 N2 C2 109.9(5) 3_675 2_765 ?
C2 N2 C2 109.9(5) 3_675 . ?
C2 N2 C2 109.9(5) 2_765 . ?
C2 N2 H2 109.0 3_675 . ?
C2 N2 H2 109.0 2_765 . ?
C2 N2 H2 109.0 . . ?
C3 N3 C3 109.0(5) 3_665 2_655 ?
C3 N3 C3 109.0(5) 3_665 . ?
C3 N3 C3 109.0(5) 2_655 . ?
C4 N4 C4 109.3(5) 3_665 2_655 ?
C4 N4 C4 109.3(5) 3_665 . ?
C4 N4 C4 109.3(5) 2_655 . ?
N1 C1 C2 110.2(6) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 108.9(6) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N3 C3 C4 110.0(7) . . ?
N3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N4 C4 C3 109.3(7) . . ?
N4 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N4 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N4 0.91 1.86 2.770(16) 180.0 25_665

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.501
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.226