#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205946
loop_
_publ_author_name
'Song, Jiao'
'Hou, Yajie'
'Zhang, Lifang'
'Fu, Yunlong'
_publ_section_title
;
 Synthesis and photoluminescent properties of two 2D and 3D
 iodocuprates modified by a protonated ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c1ce05020f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H25 Cu7 I8 N4'
_chemical_formula_weight         1685.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.0234(3)
_cell_length_b                   13.0234(3)
_cell_length_c                   61.997(2)
_cell_measurement_temperature    298(2)
_cell_volume                     9106.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            15965
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    12.958
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_correction_T_min  0.2167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.501
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+181.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1757
_reflns_number_total             1992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05020f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R-3c '
_cod_database_code               7205946
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'
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_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'
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_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_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
