#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:19:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/67/4346799.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_4346799
loop_
_publ_author_name
'Yu, Yang'
'Ma, Jian-Ping'
'Zhao, Chao-Wei'
'Yang, Jing'
'Zhang, Xiao-Meng'
'Liu, Qi-Kui'
'Dong, Yu-Bin'
_publ_section_title
;
 Copper(I) Metal-Organic Framework: Visual Sensor for Detecting Small
 Polar Aliphatic Volatile Organic Compounds.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11590
_journal_page_last               11592
_journal_paper_doi               10.1021/acs.inorgchem.5b02150
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47.8 H39.3 Cu2 I2 N8 O1.7'
_chemical_formula_weight         1133.85
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.936(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.472(4)
_cell_length_b                   10.4161(17)
_cell_length_c                   18.492(3)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.450
_cell_measurement_theta_min      2.375
_cell_volume                     4729.7(13)
_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      173(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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12129
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             2239
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+63.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2975
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02150_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4729.5(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C47.80 H39.30 Cu2 I2 N8 O1.70'
_cod_database_code               4346799
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'
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
N1 N 0.2669(3) 0.3125(6) 0.6291(3) 0.0350(15) Uani 1 1 d . . .
O1 O 0.3757(4) 0.3348(10) 0.6382(8) 0.089(4) Uani 0.75 1 d PD A 3
H1A H 0.3436 0.3411 0.6366 0.134 Uiso 0.75 1 calc PR A 3
C1 C 0.4216(5) 0.7190(13) 0.5663(8) 0.096(4) Uani 1 1 d U . .
H1 H 0.4534 0.6931 0.6087 0.115 Uiso 1 1 calc R . .
C2 C 0.3761(5) 0.6422(12) 0.5486(7) 0.087(4) Uani 1 1 d U . .
H2A H 0.3777 0.5650 0.5768 0.104 Uiso 1 1 calc R . .
C3 C 0.3290(3) 0.6779(8) 0.4908(4) 0.0379(18) Uani 1 1 d . . .
C4 C 0.3325(3) 0.7849(8) 0.4515(5) 0.045(2) Uani 1 1 d U . .
H4 H 0.3012 0.8136 0.4091 0.054 Uiso 1 1 calc R . .
C5 C 0.3802(3) 0.8529(9) 0.4716(5) 0.048(2) Uani 1 1 d U . .
H5 H 0.3805 0.9259 0.4410 0.058 Uiso 1 1 calc R . .
C6 C 0.2780(3) 0.6028(7) 0.4725(4) 0.0342(17) Uani 1 1 d . . .
C7 C 0.2335(3) 0.6193(8) 0.4029(4) 0.0348(18) Uani 1 1 d . . .
H7 H 0.2354 0.6825 0.3670 0.042 Uiso 1 1 calc R . .
C8 C 0.1870(3) 0.5472(7) 0.3846(4) 0.0336(17) Uani 1 1 d . . .
C9 C 0.1844(3) 0.4544(7) 0.4365(4) 0.0314(17) Uani 1 1 d . . .
H9 H 0.1525 0.4034 0.4244 0.038 Uiso 1 1 calc R . .
C10 C 0.2283(3) 0.4348(7) 0.5068(4) 0.0319(17) Uani 1 1 d . . .
C11 C 0.2742(3) 0.5093(7) 0.5242(4) 0.0359(18) Uani 1 1 d . . .
H11 H 0.3039 0.4969 0.5723 0.043 Uiso 1 1 calc R . .
C12 C 0.2262(3) 0.3362(7) 0.5629(4) 0.0353(18) Uani 1 1 d . . .
C13 C 0.1947(4) 0.1819(8) 0.6151(5) 0.044(2) Uani 1 1 d . . .
C14 C 0.1660(4) 0.0861(9) 0.6354(6) 0.055(2) Uani 1 1 d . . .
H14 H 0.1301 0.0629 0.6022 0.067 Uiso 1 1 calc R . .
C15 C 0.1925(5) 0.0257(9) 0.7069(6) 0.060(3) Uani 1 1 d . . .
H15 H 0.1744 -0.0409 0.7228 0.072 Uiso 1 1 calc R . .
C16 C 0.2447(5) 0.0609(9) 0.7553(6) 0.059(3) Uani 1 1 d . . .
H16 H 0.2610 0.0187 0.8041 0.070 Uiso 1 1 calc R . .
C17 C 0.2736(4) 0.1548(8) 0.7353(5) 0.052(2) Uani 1 1 d . . .
H17 H 0.3095 0.1769 0.7689 0.062 Uiso 1 1 calc R . .
C18 C 0.2482(4) 0.2157(7) 0.6643(5) 0.0395(19) Uani 1 1 d . . .
C19 C 0.1401(3) 0.5627(8) 0.3092(4) 0.041(2) Uani 1 1 d . . .
C20 C 0.1005(8) 0.458(2) 0.2799(12) 0.045(6) Uani 0.56(4) 1 d P . 1
H20 H 0.1043 0.3829 0.3104 0.054 Uiso 0.56(4) 1 calc PR . 1
C21 C 0.0588(8) 0.468(2) 0.2109(10) 0.046(6) Uani 0.56(4) 1 d P . 1
H21 H 0.0330 0.4000 0.1935 0.055 Uiso 0.56(4) 1 calc PR . 1
C22 C 0.0961(5) 0.6517(11) 0.1833(6) 0.079(4) Uani 1 1 d . . .
H22 H 0.0977 0.7138 0.1466 0.095 Uiso 1 1 calc R . .
C23 C 0.1396(5) 0.6455(11) 0.2539(6) 0.086(4) Uani 1 1 d . . .
H23 H 0.1697 0.7014 0.2632 0.103 Uiso 1 1 calc R . .
C24 C 0.4120(10) 0.371(3) 0.7116(11) 0.240(16) Uani 0.90 1 d PD A 3
H24A H 0.3920 0.4126 0.7403 0.360 Uiso 0.90 1 calc PR A 3
H24B H 0.4387 0.4315 0.7059 0.360 Uiso 0.90 1 calc PR A 3
H24C H 0.4309 0.2951 0.7401 0.360 Uiso 0.90 1 calc PR A 3
O3 O 0.454(3) 0.552(7) 0.778(4) 0.066(18) Uani 0.10 1 d PGU B 4
H3A H 0.4368 0.4799 0.7621 0.100 Uiso 0.10 1 d PR B 4
H3B H 0.4720 0.5721 0.7491 0.100 Uiso 0.10 1 d PR B 4
C20' C 0.0883(10) 0.535(5) 0.2996(12) 0.064(12) Uani 0.44(4) 1 d P . 2
H20' H 0.0798 0.5066 0.3425 0.077 Uiso 0.44(4) 1 calc PR . 2
C21' C 0.0477(9) 0.550(5) 0.2269(16) 0.066(12) Uani 0.44(4) 1 d P . 2
H21' H 0.0115 0.5357 0.2237 0.079 Uiso 0.44(4) 1 calc PR . 2
Cu1 Cu 0.49479(4) 0.92552(13) 0.55567(6) 0.0554(4) Uani 1 1 d . . .
I1 I 0.46232(3) 1.17353(8) 0.54099(4) 0.0658(3) Uani 1 1 d . . .
N2 N 0.1827(3) 0.2610(6) 0.5514(4) 0.0437(17) Uani 1 1 d . . .
H2 H 0.1519 0.2622 0.5105 0.052 Uiso 1 1 calc R . .
N3 N 0.4247(3) 0.8247(8) 0.5295(4) 0.0481(18) Uani 1 1 d . . .
N4 N 0.0534(3) 0.5799(9) 0.1633(4) 0.058(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
C12 N1 C18 105.2(7) . .
N3 C1 C2 125.5(12) . .
N3 C1 H1 117.2 . .
C2 C1 H1 117.2 . .
C3 C2 C1 119.4(11) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C4 C3 C2 115.1(8) . .
C4 C3 C6 123.3(7) . .
C2 C3 C6 121.6(8) . .
C3 C4 C5 121.3(8) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
N3 C5 C4 124.6(8) . .
N3 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C7 C6 C11 117.9(7) . .
C7 C6 C3 121.8(7) . .
C11 C6 C3 120.2(7) . .
C8 C7 C6 122.1(7) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 118.9(7) . .
C7 C8 C19 121.9(7) . .
C9 C8 C19 119.1(7) . .
C8 C9 C10 120.5(7) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 119.4(7) . .
C11 C10 C12 119.4(7) . .
C9 C10 C12 121.2(7) . .
C10 C11 C6 121.2(7) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
N1 C12 N2 113.1(7) . .
N1 C12 C10 123.5(7) . .
N2 C12 C10 123.4(7) . .
N2 C13 C14 133.4(9) . .
N2 C13 C18 105.0(7) . .
C14 C13 C18 121.6(8) . .
C13 C14 C15 116.6(9) . .
C13 C14 H14 121.7 . .
C15 C14 H14 121.7 . .
C16 C15 C14 121.4(9) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C17 C16 C15 122.4(9) . .
C17 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C16 C17 C18 117.3(9) . .
C16 C17 H17 121.3 . .
C18 C17 H17 121.3 . .
C17 C18 N1 130.3(8) . .
C17 C18 C13 120.7(8) . .
N1 C18 C13 109.0(7) . .
C23 C19 C20' 108.5(15) . .
C23 C19 C20 113.2(10) . .
C20' C19 C20 40.7(15) . .
C23 C19 C8 123.7(8) . .
C20' C19 C8 123.5(11) . .
C20 C19 C8 119.8(9) . .
C21 C20 C19 121.2(15) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 N4 119.9(14) . .
C20 C21 H21 120.1 . .
N4 C21 H21 120.1 . .
N4 C22 C23 125.1(9) . .
N4 C22 H22 117.4 . .
C23 C22 H22 117.4 . .
C19 C23 C22 121.4(9) . .
C19 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
O1 C24 H3A 144.9 . .
H24A C24 H3A 61.0 . .
H24B C24 H3A 53.2 . .
H24C C24 H3A 105.4 . .
H3A O3 H3B 109.5 . .
C19 C20' C21' 119.3(18) . .
C19 C20' H20' 120.4 . .
C21' C20' H20' 120.4 . .
N4 C21' C20' 127.4(19) . .
N4 C21' H21' 116.3 . .
C20' C21' H21' 116.3 . .
N4 Cu1 N3 121.3(3) 8_566 .
N4 Cu1 I1 106.8(2) 8_566 5_676
N3 Cu1 I1 102.8(2) . 5_676
N4 Cu1 Cu1 120.9(2) 8_566 5_676
N3 Cu1 Cu1 117.75(19) . 5_676
I1 Cu1 Cu1 60.95(5) 5_676 5_676
N4 Cu1 I1 103.0(3) 8_566 .
N3 Cu1 I1 104.1(2) . .
I1 Cu1 I1 120.19(5) 5_676 .
Cu1 Cu1 I1 59.24(5) 5_676 .
Cu1 I1 Cu1 59.81(5) 5_676 .
C12 N2 C13 107.7(7) . .
C12 N2 H2 126.2 . .
C13 N2 H2 126.2 . .
C5 N3 C1 113.8(9) . .
C5 N3 Cu1 123.3(6) . .
C1 N3 Cu1 122.7(7) . .
C21' N4 C22 105.7(15) . .
C21' N4 C21 42.0(16) . .
C22 N4 C21 114.9(9) . .
C21' N4 Cu1 126.2(11) . 8_465
C22 N4 Cu1 124.6(7) . 8_465
C21 N4 Cu1 116.4(8) . 8_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.318(10) .
N1 C18 1.387(10) .
O1 C24 1.391(10) .
O1 H1A 0.8400 .
C1 N3 1.313(14) .
C1 C2 1.380(16) .
C1 H1 0.9500 .
C2 C3 1.355(13) .
C2 H2A 0.9500 .
C3 C4 1.351(11) .
C3 C6 1.488(10) .
C4 C5 1.372(11) .
C4 H4 0.9500 .
C5 N3 1.296(10) .
C5 H5 0.9500 .
C6 C7 1.393(10) .
C6 C11 1.394(10) .
C7 C8 1.373(10) .
C7 H7 0.9500 .
C8 C9 1.383(10) .
C8 C19 1.487(10) .
C9 C10 1.398(10) .
C9 H9 0.9500 .
C10 C11 1.374(10) .
C10 C12 1.474(10) .
C11 H11 0.9500 .
C12 N2 1.345(10) .
C13 N2 1.373(10) .
C13 C14 1.390(12) .
C13 C18 1.413(12) .
C14 C15 1.394(13) .
C14 H14 0.9500 .
C15 C16 1.385(14) .
C15 H15 0.9500 .
C16 C17 1.375(13) .
C16 H16 0.9500 .
C17 C18 1.386(11) .
C17 H17 0.9500 .
C19 C23 1.334(12) .
C19 C20' 1.35(2) .
C19 C20 1.467(19) .
C20 C21 1.34(2) .
C20 H20 0.9500 .
C21 N4 1.44(2) .
C21 H21 0.9500 .
C22 N4 1.288(12) .
C22 C23 1.383(13) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O3 H3A 0.8699 .
O3 H3B 0.8700 .
C20' C21' 1.38(3) .
C20' H20' 0.9500 .
C21' N4 1.28(3) .
C21' H21' 0.9500 .
Cu1 N4 2.017(7) 8_566
Cu1 N3 2.026(7) .
Cu1 I1 2.6581(14) 5_676
Cu1 Cu1 2.674(2) 5_676
Cu1 I1 2.7039(17) .
I1 Cu1 2.6581(14) 5_676
N2 H2 0.8800 .
N4 Cu1 2.017(7) 8_465
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C1 C2 C3 -3(2) . .
C1 C2 C3 C4 4.1(17) . .
C1 C2 C3 C6 -176.4(11) . .
C2 C3 C4 C5 -2.0(14) . .
C6 C3 C4 C5 178.4(8) . .
C3 C4 C5 N3 -1.9(15) . .
C4 C3 C6 C7 15.1(13) . .
C2 C3 C6 C7 -164.4(10) . .
C4 C3 C6 C11 -167.3(8) . .
C2 C3 C6 C11 13.2(14) . .
C11 C6 C7 C8 0.1(12) . .
C3 C6 C7 C8 177.8(7) . .
C6 C7 C8 C9 -0.7(12) . .
C6 C7 C8 C19 -178.3(7) . .
C7 C8 C9 C10 0.4(11) . .
C19 C8 C9 C10 178.1(7) . .
C8 C9 C10 C11 0.4(11) . .
C8 C9 C10 C12 179.9(7) . .
C9 C10 C11 C6 -0.9(11) . .
C12 C10 C11 C6 179.5(7) . .
C7 C6 C11 C10 0.7(12) . .
C3 C6 C11 C10 -177.0(7) . .
C18 N1 C12 N2 -1.0(9) . .
C18 N1 C12 C10 179.3(7) . .
C11 C10 C12 N1 -1.8(11) . .
C9 C10 C12 N1 178.7(7) . .
C11 C10 C12 N2 178.5(7) . .
C9 C10 C12 N2 -1.0(11) . .
N2 C13 C14 C15 -179.8(9) . .
C18 C13 C14 C15 0.4(13) . .
C13 C14 C15 C16 0.6(14) . .
C14 C15 C16 C17 -1.3(15) . .
C15 C16 C17 C18 0.9(14) . .
C16 C17 C18 N1 180.0(8) . .
C16 C17 C18 C13 0.1(12) . .
C12 N1 C18 C17 -179.0(8) . .
C12 N1 C18 C13 0.9(8) . .
N2 C13 C18 C17 179.4(7) . .
C14 C13 C18 C17 -0.7(13) . .
N2 C13 C18 N1 -0.5(9) . .
C14 C13 C18 N1 179.4(8) . .
C7 C8 C19 C23 0.6(14) . .
C9 C8 C19 C23 -177.0(10) . .
C7 C8 C19 C20' -153(3) . .
C9 C8 C19 C20' 29(3) . .
C7 C8 C19 C20 158.7(15) . .
C9 C8 C19 C20 -19.0(17) . .
C23 C19 C20 C21 -17(3) . .
C20' C19 C20 C21 74(2) . .
C8 C19 C20 C21 -177.7(15) . .
C19 C20 C21 N4 2(3) . .
C20' C19 C23 C22 -26(3) . .
C20 C19 C23 C22 17(2) . .
C8 C19 C23 C22 176.8(11) . .
N4 C22 C23 C19 -1(2) . .
C23 C19 C20' C21' 24(4) . .
C20 C19 C20' C21' -80(3) . .
C8 C19 C20' C21' -178(2) . .
C19 C20' C21' N4 5(5) . .
N4 Cu1 I1 Cu1 118.5(2) 8_566 5_676
N3 Cu1 I1 Cu1 -114.2(2) . 5_676
I1 Cu1 I1 Cu1 0.0 5_676 5_676
N1 C12 N2 C13 0.7(9) . .
C10 C12 N2 C13 -179.5(7) . .
C14 C13 N2 C12 -180.0(10) . .
C18 C13 N2 C12 -0.1(9) . .
C4 C5 N3 C1 3.4(15) . .
C4 C5 N3 Cu1 178.5(7) . .
C2 C1 N3 C5 -1.1(19) . .
C2 C1 N3 Cu1 -176.3(11) . .
N4 Cu1 N3 C5 158.3(7) 8_566 .
I1 Cu1 N3 C5 -82.8(8) 5_676 .
Cu1 Cu1 N3 C5 -19.1(8) 5_676 .
I1 Cu1 N3 C5 43.3(8) . .
N4 Cu1 N3 C1 -27.0(11) 8_566 .
I1 Cu1 N3 C1 92.0(10) 5_676 .
Cu1 Cu1 N3 C1 155.7(9) 5_676 .
I1 Cu1 N3 C1 -142.0(9) . .
C20' C21' N4 C22 -30(4) . .
C20' C21' N4 C21 80(4) . .
C20' C21' N4 Cu1 170(3) . 8_465
C23 C22 N4 C21' 28(3) . .
C23 C22 N4 C21 -16(2) . .
C23 C22 N4 Cu1 -171.9(11) . 8_465
C20 C21 N4 C21' -71(2) . .
C20 C21 N4 C22 15(2) . .
C20 C21 N4 Cu1 172.9(15) . 8_465
