#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504235.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_4504235
loop_
_publ_author_name
'Bi, Minghui'
'Li, Guanghua'
'Hua, Jia'
'Liu, Yunling'
'Liu, Xiaomin'
'Hu, Yawei'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Two Isomers with FSC Topology Constructed from Cu6I6(DABCO)4and
 Cu8I8(DABCO)6Building Blocks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2066
_journal_paper_doi               10.1021/cg0700824
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C15 H30 Cu7 I7 N5'
_chemical_formula_sum            'C15 H30 Cu7 I7 N5'
_chemical_formula_weight         1613.52
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 91.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.564(3)
_cell_length_b                   17.469(4)
_cell_length_c                   15.039(3)
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.07
_cell_volume                     3823.9(14)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18969
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.483
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   process-auto
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.509
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    contrl
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+77.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3278
_reflns_number_total             4504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700824-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3824.0(13)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4504235
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'
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
Cu1 Cu -0.14754(10) 0.92048(8) 0.14447(9) 0.0454(3) Uani 1 1 d .
Cu2 Cu -0.27298(13) 1.0000 0.05463(13) 0.0460(5) Uani 1 2 d S
Cu3 Cu 0.10320(14) 1.0000 0.00017(13) 0.0490(5) Uani 1 2 d S
Cu4 Cu -0.03729(10) 0.62093(7) 0.41510(9) 0.0470(3) Uani 1 1 d .
Cu5 Cu 0.0787(4) 0.5000 0.4074(4) 0.0692(14) Uiso 0.50 2 d SP
Cu5' Cu 0.0636(3) 0.5000 0.4469(4) 0.0593(12) Uiso 0.50 2 d SP
I1 I -0.26902(6) 1.0000 0.23576(6) 0.0392(2) Uani 1 2 d S
I2 I -0.20153(5) 0.86854(4) -0.01358(5) 0.0431(2) Uani 1 1 d .
I3 I 0.01369(6) 1.0000 0.14786(6) 0.0379(2) Uani 1 2 d S
I4 I -0.07573(8) 0.5000 0.31572(7) 0.0504(3) Uani 1 2 d S
I5 I 0.14581(5) 0.36768(4) 0.44856(5) 0.0453(2) Uani 1 1 d .
N1 N -0.0730(6) 0.7124(5) 0.3291(5) 0.044(2) Uani 1 1 d .
N2 N -0.4128(8) 1.0000 0.0194(8) 0.042(3) Uani 1 2 d S
N3 N -0.1152(6) 0.8268(5) 0.2253(5) 0.0399(19) Uani 1 1 d .
C1 C -0.0155(9) 0.7119(7) 0.2500(8) 0.055(3) Uani 1 1 d .
H1A H -0.0245 0.6641 0.2181 0.080 Uiso 1 1 calc .
H1B H 0.0487 0.7155 0.2687 0.080 Uiso 1 1 calc .
C2 C -0.0566(9) 0.7865(6) 0.3759(7) 0.051(3) Uani 1 1 d .
H2A H 0.0075 0.7902 0.3949 0.080 Uiso 1 1 calc .
H2B H -0.0934 0.7886 0.4285 0.080 Uiso 1 1 calc .
C3 C -0.1711(8) 0.7100(7) 0.2983(8) 0.054(3) Uani 1 1 d .
H3A H -0.2098 0.7114 0.3495 0.080 Uiso 1 1 calc .
H3B H -0.1831 0.6623 0.2670 0.080 Uiso 1 1 calc .
C4 C -0.0407(8) 0.7797(7) 0.1874(7) 0.053(3) Uani 1 1 d .
H4A H 0.0131 0.8113 0.1794 0.080 Uiso 1 1 calc .
H4B H -0.0609 0.7603 0.1295 0.080 Uiso 1 1 calc .
C5 C -0.0821(9) 0.8540(6) 0.3141(7) 0.049(3) Uani 1 1 d .
H5A H -0.1297 0.8844 0.3406 0.080 Uiso 1 1 calc .
H5B H -0.0287 0.8864 0.3075 0.080 Uiso 1 1 calc .
C6 C -0.1957(8) 0.7765(6) 0.2374(7) 0.046(3) Uani 1 1 d .
H6A H -0.2173 0.7570 0.1800 0.080 Uiso 1 1 calc .
H6B H -0.2450 0.8059 0.2625 0.080 Uiso 1 1 calc .
C7 C -0.4443(18) 0.9287(17) -0.0358(19) 0.027(6) Uiso 0.30 1 d P
C8 C -0.4557(16) 0.9280(14) 0.0616(17) 0.086(7) Uiso 0.70 1 d P
C8' C -0.472(2) 0.986(3) 0.099(2) 0.057(11) Uiso 0.30 1 d P
C7' C -0.423(2) 1.0000 -0.070(2) 0.036(7) Uiso 0.40 2 d SP
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
N3 Cu1 Cu2 148.6(3) . .
N3 Cu1 I2 108.1(2) . .
Cu2 Cu1 I2 62.54(5) . .
N3 Cu1 I1 104.4(2) . .
Cu2 Cu1 I1 61.85(5) . .
I2 Cu1 I1 117.41(6) . .
N3 Cu1 Cu3 145.7(2) . 5_575
Cu2 Cu1 Cu3 59.45(7) . 5_575
I2 Cu1 Cu3 61.28(5) . 5_575
I1 Cu1 Cu3 109.31(6) . 5_575
N3 Cu1 I3 102.2(3) . .
Cu2 Cu1 I3 108.83(6) . .
I2 Cu1 I3 114.94(6) . .
I1 Cu1 I3 108.12(5) . .
Cu3 Cu1 I3 61.29(6) 5_575 .
N3 Cu1 Cu1 141.8(2) . 6_575
Cu2 Cu1 Cu1 58.13(4) . 6_575
I2 Cu1 Cu1 110.11(3) . 6_575
I1 Cu1 Cu1 58.61(3) . 6_575
Cu3 Cu1 Cu1 58.76(4) 5_575 6_575
I3 Cu1 Cu1 59.38(3) . 6_575
N2 Cu2 Cu1 141.70(18) . 6_575
N2 Cu2 Cu1 141.70(18) . .
Cu1 Cu2 Cu1 63.73(8) 6_575 .
N2 Cu2 Cu3 147.1(3) . 5_575
Cu1 Cu2 Cu3 61.17(6) 6_575 5_575
Cu1 Cu2 Cu3 61.17(6) . 5_575
N2 Cu2 I1 103.9(3) . .
Cu1 Cu2 I1 59.72(5) 6_575 .
Cu1 Cu2 I1 59.72(5) . .
Cu3 Cu2 I1 108.99(9) 5_575 .
N2 Cu2 I2 106.58(16) . 6_575
Cu1 Cu2 I2 58.87(4) 6_575 6_575
Cu1 Cu2 I2 111.68(7) . 6_575
Cu3 Cu2 I2 60.61(4) 5_575 6_575
I1 Cu2 I2 112.33(5) . 6_575
N2 Cu2 I2 106.58(16) . .
Cu1 Cu2 I2 111.68(7) 6_575 .
Cu1 Cu2 I2 58.87(4) . .
Cu3 Cu2 I2 60.61(4) 5_575 .
I1 Cu2 I2 112.33(5) . .
I2 Cu2 I2 114.18(7) 6_575 .
I3 Cu3 Cu2 140.10(10) . 5_575
I3 Cu3 Cu1 146.23(5) . 5_575
Cu2 Cu3 Cu1 59.38(6) 5_575 5_575
I3 Cu3 Cu1 146.23(5) . 2
Cu2 Cu3 Cu1 59.38(6) 5_575 2
Cu1 Cu3 Cu1 62.47(7) 5_575 2
I3 Cu3 I2 102.39(5) . 5_575
Cu2 Cu3 I2 61.56(4) 5_575 5_575
Cu1 Cu3 I2 58.64(4) 5_575 5_575
Cu1 Cu3 I2 111.00(7) 2 5_575
I3 Cu3 I2 102.39(5) . 2
Cu2 Cu3 I2 61.56(4) 5_575 2
Cu1 Cu3 I2 111.00(7) 5_575 2
Cu1 Cu3 I2 58.64(4) 2 2
I2 Cu3 I2 115.84(8) 5_575 2
I3 Cu3 I3 111.98(8) . 5_575
Cu2 Cu3 I3 107.92(8) 5_575 5_575
Cu1 Cu3 I3 60.22(5) 5_575 5_575
Cu1 Cu3 I3 60.22(5) 2 5_575
I2 Cu3 I3 111.73(5) 5_575 5_575
I2 Cu3 I3 111.73(5) 2 5_575
I3 Cu3 Cu3 58.23(7) . 5_575
Cu2 Cu3 Cu3 161.67(13) 5_575 5_575
Cu1 Cu3 Cu3 105.52(10) 5_575 5_575
Cu1 Cu3 Cu3 105.52(10) 2 5_575
I2 Cu3 Cu3 121.73(4) 5_575 5_575
I2 Cu3 Cu3 121.73(4) 2 5_575
I3 Cu3 Cu3 53.75(7) 5_575 5_575
N1 Cu4 Cu5' 148.4(3) . .
N1 Cu4 I4 102.5(2) . .
Cu5' Cu4 I4 64.05(11) . .
N1 Cu4 I5 106.1(2) . 5_566
Cu5' Cu4 I5 105.49(13) . 5_566
I4 Cu4 I5 112.31(6) . 5_566
N1 Cu4 I5 106.2(3) . 6_565
Cu5' Cu4 I5 58.65(9) . 6_565
I4 Cu4 I5 110.69(6) . 6_565
I5 Cu4 I5 117.58(6) 5_566 6_565
N1 Cu4 Cu5 134.8(3) . .
Cu5' Cu4 Cu5 13.67(14) . .
I4 Cu4 Cu5 58.10(11) . .
I5 Cu4 Cu5 118.87(14) 5_566 .
I5 Cu4 Cu5 56.85(10) 6_565 .
N1 Cu4 Cu4 130.7(2) . 2_556
Cu5' Cu4 Cu4 68.05(12) . 2_556
I4 Cu4 Cu4 126.71(4) . 2_556
I5 Cu4 Cu4 60.31(5) 5_566 2_556
I5 Cu4 Cu4 57.99(6) 6_565 2_556
Cu5 Cu4 Cu4 79.18(14) . 2_556
N1 Cu4 Cu5' 157.6(3) . 5_566
Cu5' Cu4 Cu5' 52.1(2) . 5_566
I4 Cu4 Cu5' 78.34(9) . 5_566
I5 Cu4 Cu5' 54.59(9) 5_566 5_566
I5 Cu4 Cu5' 94.12(10) 6_565 5_566
Cu5 Cu4 Cu5' 64.82(17) . 5_566
Cu4 Cu4 Cu5' 53.88(9) 2_556 5_566
Cu5' Cu5 I5 85.2(4) . 6_565
Cu5' Cu5 I5 85.2(4) . .
I5 Cu5 I5 127.5(2) 6_565 .
Cu5' Cu5 I4 100.1(8) . .
I5 Cu5 I4 116.23(11) 6_565 .
I5 Cu5 I4 116.23(11) . .
Cu5' Cu5 Cu4 74.1(4) . 6_565
I5 Cu5 Cu4 157.1(3) 6_565 6_565
I5 Cu5 Cu4 61.47(5) . 6_565
I4 Cu5 Cu4 59.54(11) . 6_565
Cu5' Cu5 Cu4 74.1(4) . .
I5 Cu5 Cu4 61.47(5) 6_565 .
I5 Cu5 Cu4 157.1(3) . .
I4 Cu5 Cu4 59.54(11) . .
Cu4 Cu5 Cu4 102.46(19) 6_565 .
Cu5 Cu5' Cu5' 151.9(9) . 5_566
Cu5 Cu5' I5 80.6(3) . 6_565
Cu5' Cu5' I5 110.28(16) 5_566 6_565
Cu5 Cu5' I5 80.6(3) . .
Cu5' Cu5' I5 110.28(16) 5_566 .
I5 Cu5' I5 125.26(19) 6_565 .
Cu5 Cu5' Cu4 92.2(5) . 6_565
Cu5' Cu5' Cu4 71.96(14) 5_566 6_565
I5 Cu5' Cu4 167.7(2) 6_565 6_565
I5 Cu5' Cu4 62.52(4) . 6_565
Cu5 Cu5' Cu4 92.2(5) . .
Cu5' Cu5' Cu4 71.96(14) 5_566 .
I5 Cu5' Cu4 62.52(4) 6_565 .
I5 Cu5' Cu4 167.7(2) . .
Cu4 Cu5' Cu4 108.18(18) 6_565 .
Cu5 Cu5' I4 66.8(7) . .
Cu5' Cu5' I4 85.1(2) 5_566 .
I5 Cu5' I4 109.32(13) 6_565 .
I5 Cu5' I4 109.32(13) . .
Cu4 Cu5' I4 58.47(10) 6_565 .
Cu4 Cu5' I4 58.47(10) . .
Cu5 Cu5' Cu4 134.34(16) . 2_556
Cu5' Cu5' Cu4 55.90(14) 5_566 2_556
I5 Cu5' Cu4 55.73(6) 6_565 2_556
I5 Cu5' Cu4 133.6(2) . 2_556
Cu4 Cu5' Cu4 127.9(2) 6_565 2_556
Cu4 Cu5' Cu4 58.07(8) . 2_556
I4 Cu5' Cu4 112.58(13) . 2_556
Cu5 Cu5' Cu4 134.34(15) . 5_566
Cu5' Cu5' Cu4 55.90(14) 5_566 5_566
I5 Cu5' Cu4 133.6(2) 6_565 5_566
I5 Cu5' Cu4 55.73(6) . 5_566
Cu4 Cu5' Cu4 58.07(8) 6_565 5_566
Cu4 Cu5' Cu4 127.9(2) . 5_566
I4 Cu5' Cu4 112.58(13) . 5_566
Cu4 Cu5' Cu4 89.72(17) 2_556 5_566
Cu1 I1 Cu1 62.78(6) 6_575 .
Cu1 I1 Cu2 58.43(5) 6_575 .
Cu1 I1 Cu2 58.43(5) . .
Cu1 I2 Cu3 60.09(5) . 5_575
Cu1 I2 Cu2 58.59(5) . .
Cu3 I2 Cu2 57.83(5) 5_575 .
Cu3 I3 Cu1 116.00(6) . .
Cu3 I3 Cu1 116.00(6) . 6_575
Cu1 I3 Cu1 61.24(6) . 6_575
Cu3 I3 Cu3 68.02(8) . 5_575
Cu1 I3 Cu3 58.49(5) . 5_575
Cu1 I3 Cu3 58.49(5) 6_575 5_575
Cu5 I4 Cu4 62.35(7) . .
Cu5 I4 Cu4 62.35(7) . 6_565
Cu4 I4 Cu4 106.49(7) . 6_565
Cu5 I4 Cu5' 13.12(14) . .
Cu4 I4 Cu5' 57.48(5) . .
Cu4 I4 Cu5' 57.48(5) 6_565 .
Cu5 I5 Cu5' 14.21(14) . .
Cu5 I5 Cu4 83.49(15) . 5_566
Cu5' I5 Cu4 69.68(13) . 5_566
Cu5 I5 Cu4 61.68(12) . 6_565
Cu5' I5 Cu4 58.84(10) . 6_565
Cu4 I5 Cu4 61.70(6) 5_566 6_565
C1 N1 C3 108.3(9) . .
C1 N1 C2 107.5(9) . .
C3 N1 C2 107.9(9) . .
C1 N1 Cu4 110.8(7) . .
C3 N1 Cu4 112.5(6) . .
C2 N1 Cu4 109.7(6) . .
C7' N2 C8' 137(2) . 6_575
C7' N2 C8' 137(2) . .
C8' N2 C8' 19(4) 6_575 .
C7' N2 C8 112.0(13) . .
C8' N2 C8 64(2) 6_575 .
C8' N2 C8 45(2) . .
C7' N2 C8 112.0(13) . 6_575
C8' N2 C8 45(2) 6_575 6_575
C8' N2 C8 64(2) . 6_575
C8 N2 C8 108(2) . 6_575
C7' N2 C7 56.4(12) . 6_575
C8' N2 C7 97(2) 6_575 6_575
C8' N2 C7 113(2) . 6_575
C8 N2 C7 138.7(16) . 6_575
C8 N2 C7 56.9(14) 6_575 6_575
C7' N2 C7 56.4(12) . .
C8' N2 C7 113(2) 6_575 .
C8' N2 C7 97(2) . .
C8 N2 C7 56.9(14) . .
C8 N2 C7 138.7(16) 6_575 .
C7 N2 C7 106(2) 6_575 .
C7' N2 Cu2 109.3(16) . .
C8' N2 Cu2 112.2(14) 6_575 .
C8' N2 Cu2 112.2(14) . .
C8 N2 Cu2 107.5(10) . .
C8 N2 Cu2 107.5(10) 6_575 .
C7 N2 Cu2 113.7(11) 6_575 .
C7 N2 Cu2 113.7(11) . .
C5 N3 C6 108.3(8) . .
C5 N3 C4 107.7(9) . .
C6 N3 C4 108.0(8) . .
C5 N3 Cu1 109.5(6) . .
C6 N3 Cu1 111.9(6) . .
C4 N3 Cu1 111.3(6) . .
N1 C1 C4 110.9(9) . .
N1 C1 H1A 109.5 . .
C4 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C5 110.4(9) . .
N1 C2 H2A 109.6 . .
C5 C2 H2A 109.6 . .
N1 C2 H2B 109.6 . .
C5 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N1 C3 C6 111.8(9) . .
N1 C3 H3A 109.3 . .
C6 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C6 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N3 C4 C1 110.5(8) . .
N3 C4 H4A 109.6 . .
C1 C4 H4A 109.6 . .
N3 C4 H4B 109.6 . .
C1 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
N3 C5 C2 111.3(9) . .
N3 C5 H5A 109.4 . .
C2 C5 H5A 109.4 . .
N3 C5 H5B 109.4 . .
C2 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N3 C6 C3 110.9(9) . .
N3 C6 H6A 109.5 . .
C3 C6 H6A 109.5 . .
N3 C6 H6B 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
C7' C7 C8 114(3) . .
C7' C7 C8 98(2) . 2_455
C8 C7 C8 97(2) . 2_455
C7' C7 N2 54.1(18) . .
C8 C7 N2 61.3(15) . .
C8 C7 N2 114(2) 2_455 .
C7' C7 C8' 58(2) . 2_455
C8 C7 C8' 115(2) . 2_455
C8 C7 C8' 40.4(17) 2_455 2_455
N2 C7 C8' 91(2) . 2_455
C7' C7 C7 113.4(18) . 2_455
C8 C7 C7 48.6(15) . 2_455
C8 C7 C7 48.0(15) 2_455 2_455
N2 C7 C7 86.7(15) . 2_455
C8' C7 C7 74.7(18) 2_455 2_455
C8' C8 C7 119(3) . .
C8' C8 C7 85(2) . 2_455
C7 C8 C7 83(2) . 2_455
C8' C8 N2 66(2) . .
C7 C8 N2 61.9(15) . .
C7 C8 N2 107.0(19) 2_455 .
C8' C8 C8' 9(2) . 6_575
C7 C8 C8' 111(2) . 6_575
C7 C8 C8' 86(2) 2_455 6_575
N2 C8 C8' 57.0(17) . 6_575
C8' C8' C8 149(2) 6_575 .
C8' C8' N2 80.7(19) 6_575 .
C8 C8' N2 69(2) . .
C8' C8' C7' 81.1(18) 6_575 5_475
C8 C8' C7' 102(3) . 5_475
N2 C8' C7' 109(3) . 5_475
C8' C8' C8 22.2(16) 6_575 6_575
C8 C8' C8 126(3) . 6_575
N2 C8' C8 59.0(18) . 6_575
C7' C8' C8 85(2) 5_475 6_575
C8' C8' C7 123.4(17) 6_575 2_455
C8 C8' C7 55(2) . 2_455
N2 C8' C7 94(2) . 2_455
C7' C8' C7 47.5(14) 5_475 2_455
C8 C8' C7 116(2) 6_575 2_455
N2 C7' C7 69.5(19) . 6_575
N2 C7' C7 69.5(19) . .
C7 C7' C7 128(4) 6_575 .
N2 C7' C8' 110(3) . 5_475
C7 C7' C8' 75(2) 6_575 5_475
C7 C7' C8' 91(3) . 5_475
N2 C7' C8' 110(3) . 2_455
C7 C7' C8' 91(3) 6_575 2_455
C7 C7' C8' 75(2) . 2_455
C8' C7' C8' 18(4) 5_475 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.083(8) .
Cu1 Cu2 2.631(2) .
Cu1 I2 2.6389(16) .
Cu1 I1 2.6668(16) .
Cu1 Cu3 2.679(2) 5_575
Cu1 I3 2.7272(17) .
Cu1 Cu1 2.778(3) 6_575
Cu2 N2 2.086(12) .
Cu2 Cu1 2.631(2) 6_575
Cu2 Cu3 2.633(3) 5_575
Cu2 I1 2.723(2) .
Cu2 I2 2.7354(13) 6_575
Cu2 I2 2.7354(13) .
Cu3 I3 2.614(2) .
Cu3 Cu2 2.633(3) 5_575
Cu3 Cu1 2.679(2) 5_575
Cu3 Cu1 2.679(2) 2
Cu3 I2 2.7103(13) 5_575
Cu3 I2 2.7103(13) 2
Cu3 I3 2.756(2) 5_575
Cu3 Cu3 3.006(4) 5_575
Cu4 N1 2.109(8) .
Cu4 Cu5' 2.608(3) .
Cu4 I4 2.6368(16) .
Cu4 I5 2.6392(17) 5_566
Cu4 I5 2.7041(17) 6_565
Cu4 Cu5 2.710(4) .
Cu4 Cu4 2.741(3) 2_556
Cu4 Cu5' 2.995(4) 5_566
Cu5 Cu5' 0.641(7) .
Cu5 I5 2.577(3) 6_565
Cu5 I5 2.577(3) .
Cu5 I4 2.597(6) .
Cu5 Cu4 2.710(4) 6_565
Cu5' Cu5' 2.487(11) 5_566
Cu5' I5 2.603(2) 6_565
Cu5' I5 2.603(2) .
Cu5' Cu4 2.608(3) 6_565
Cu5' I4 2.782(5) .
Cu5' Cu4 2.995(4) 2_556
Cu5' Cu4 2.995(4) 5_566
I1 Cu1 2.6668(17) 6_575
I2 Cu3 2.7103(14) 5_575
I3 Cu1 2.7272(17) 6_575
I3 Cu3 2.756(2) 5_575
I4 Cu4 2.6368(16) 6_565
I5 Cu4 2.6392(17) 5_566
I5 Cu4 2.7041(17) 6_565
N1 C1 1.478(13) .
N1 C3 1.488(15) .
N1 C2 1.488(14) .
N2 C7' 1.35(4) .
N2 C8' 1.52(4) 6_575
N2 C8' 1.52(4) .
N2 C8 1.55(3) .
N2 C8 1.55(3) 6_575
N2 C7 1.56(3) 6_575
N2 C7 1.56(3) .
N3 C5 1.481(13) .
N3 C6 1.482(14) .
N3 C4 1.491(13) .
C1 C4 1.549(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C5 1.540(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C6 1.515(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C7' 1.39(3) .
C7 C8 1.48(4) .
C7 C8 1.49(3) 2_455
C7 C8' 1.82(5) 2_455
C7 C7 1.98(6) 2_455
C8 C8' 1.18(5) .
C8 C7 1.49(3) 2_455
C8 C8' 1.62(6) 6_575
C8' C8' 0.49(10) 6_575
C8' C7' 1.59(5) 5_475
C8' C8 1.62(6) 6_575
C8' C7 1.82(5) 2_455
C7' C7 1.39(3) 6_575
C7' C8' 1.59(5) 5_475
C7' C8' 1.59(5) 2_455
