#------------------------------------------------------------------------------
#$Date: 2018-08-16 04:49:01 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/86/7118669.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_7118669
loop_
_publ_author_name
'Jiang, Wei'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Porphyrin-based mixed-valent Ag(I)/Ag(II) and Cu(I)/Cu(II) networks as
 efficient heterogeneous catalysts for the azide-alkyne "click" reaction
 and promising oxidation of ethylbenzene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1373
_journal_page_last               1376
_journal_paper_doi               10.1039/c5cc08456c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C78 H58 Cu7 I6 N22 O2'
_chemical_formula_sum            'C78 H58 Cu7 I6 N22 O2'
_chemical_formula_weight         2541.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.120(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.206(3)
_cell_length_b                   8.8020(6)
_cell_length_c                   30.440(3)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1510
_cell_measurement_theta_min      3.0577
_cell_volume                     8201.1(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4868
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0686P)²+46.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                5445
_reflns_number_total             9481
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             7118453
_cod_data_source_file            c5cc08456c2.cif
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7118669
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
Cu1 Cu 0.7500 -0.2500 0.5000 0.0275(3) Uani 1 2 d S . .
Cu2 Cu 0.62802(5) 0.24769(15) 0.17280(4) 0.0609(4) Uani 1 1 d . . .
Cu3 Cu 0.58337(4) 0.37012(13) 0.22886(4) 0.0527(3) Uani 1 1 d . . .
Cu4 Cu 0.51164(4) 0.07623(13) 0.31415(5) 0.0676(4) Uani 1 1 d . . .
I1 I 0.66334(2) 0.43831(9) 0.23391(3) 0.0688(2) Uani 1 1 d . . .
I2 I 0.57158(2) 0.24027(7) 0.30051(2) 0.0547(2) Uani 1 1 d . . .
I3 I 0.45881(2) 0.22322(8) 0.34967(2) 0.0536(2) Uani 1 1 d . . .
C1 C 0.6944(2) -0.4873(8) 0.4369(3) 0.0300(17) Uani 1 1 d . . .
C2 C 0.6765(3) -0.5250(9) 0.3893(3) 0.039(2) Uani 1 1 d . . .
H2 H 0.6606 -0.6119 0.3773 0.047 Uiso 1 1 calc R . .
C3 C 0.6867(3) -0.4133(9) 0.3649(3) 0.042(2) Uani 1 1 d . . .
H3 H 0.6785 -0.4067 0.3328 0.051 Uiso 1 1 calc R . .
C4 C 0.7126(3) -0.3051(8) 0.3971(3) 0.0351(18) Uani 1 1 d . . .
C5 C 0.7299(3) -0.1732(9) 0.3852(3) 0.0365(19) Uani 1 1 d . . .
C6 C 0.7193(3) -0.1390(9) 0.3350(3) 0.039(2) Uani 1 1 d . . .
C7 C 0.7374(3) -0.2267(12) 0.3078(3) 0.058(3) Uani 1 1 d . . .
H7 H 0.7564 -0.3054 0.3213 0.070 Uiso 1 1 calc R . .
C8 C 0.7278(3) -0.1998(12) 0.2618(3) 0.052(2) Uani 1 1 d . . .
H8 H 0.7401 -0.2610 0.2442 0.063 Uiso 1 1 calc R . .
C9 C 0.7006(3) -0.0850(10) 0.2411(3) 0.052(2) Uani 1 1 d . . .
C10 C 0.6806(4) -0.0016(13) 0.2667(4) 0.082(4) Uani 1 1 d . . .
H10 H 0.6606 0.0736 0.2525 0.098 Uiso 1 1 calc R . .
C11 C 0.6899(4) -0.0289(12) 0.3140(3) 0.068(3) Uani 1 1 d . . .
H11 H 0.6761 0.0278 0.3312 0.081 Uiso 1 1 calc R . .
C12 C 0.7202(5) -0.1224(15) 0.1690(4) 0.094(4) Uani 1 1 d . . .
H12 H 0.7419 -0.1954 0.1795 0.112 Uiso 1 1 calc R . .
C13 C 0.7068(6) -0.0546(15) 0.1259(4) 0.102(5) Uani 1 1 d . . .
H13 H 0.7175 -0.0710 0.1013 0.122 Uiso 1 1 calc R . .
C14 C 0.6734(4) 0.0439(13) 0.1278(4) 0.069(3) Uani 1 1 d . . .
C15 C 0.6511(4) 0.1513(13) 0.0924(3) 0.063(3) Uani 1 1 d . . .
C16 C 0.6513(5) 0.1451(17) 0.0474(5) 0.099(5) Uani 1 1 d . . .
H16 H 0.6668 0.0664 0.0394 0.119 Uiso 1 1 calc R . .
C17 C 0.6127(5) 0.350(2) 0.0295(5) 0.106(5) Uani 1 1 d . . .
H17 H 0.5991 0.4244 0.0082 0.128 Uiso 1 1 calc R . .
C18 C 0.6111(5) 0.3653(16) 0.0735(5) 0.098(5) Uani 1 1 d . . .
H18 H 0.5968 0.4481 0.0812 0.118 Uiso 1 1 calc R . .
C19 C 0.7569(3) -0.0770(9) 0.4170(3) 0.043(2) Uani 1 1 d . . .
C20 C 0.7787(4) 0.0513(11) 0.4046(3) 0.062(3) Uani 1 1 d . . .
H20 H 0.7774 0.0813 0.3749 0.074 Uiso 1 1 calc R . .
C21 C 0.8014(3) 0.1193(11) 0.4447(3) 0.060(3) Uani 1 1 d . . .
H21 H 0.8184 0.2063 0.4477 0.072 Uiso 1 1 calc R . .
C22 C 0.7944(3) 0.0334(8) 0.4813(3) 0.0358(19) Uani 1 1 d . . .
C23 C 0.6884(2) -0.5710(8) 0.4726(3) 0.0311(17) Uani 1 1 d . . .
C24 C 0.6618(2) -0.7139(8) 0.4592(3) 0.0313(17) Uani 1 1 d . . .
C25 C 0.6174(3) -0.7118(9) 0.4431(3) 0.043(2) Uani 1 1 d . . .
H25 H 0.6029 -0.6215 0.4443 0.052 Uiso 1 1 calc R . .
C26 C 0.5934(2) -0.8387(8) 0.4250(3) 0.0356(19) Uani 1 1 d . . .
H26 H 0.5630 -0.8353 0.4149 0.043 Uiso 1 1 calc R . .
C27 C 0.6150(3) -0.9702(8) 0.4221(3) 0.0322(17) Uani 1 1 d . . .
C28 C 0.6597(3) -0.9763(9) 0.4399(3) 0.048(2) Uani 1 1 d . . .
H28 H 0.6743 -1.0673 0.4396 0.057 Uiso 1 1 calc R . .
C29 C 0.6828(3) -0.8480(9) 0.4581(4) 0.055(3) Uani 1 1 d . . .
H29 H 0.7131 -0.8524 0.4700 0.066 Uiso 1 1 calc R . .
C30 C 0.6056(3) -1.2463(9) 0.4042(3) 0.044(2) Uani 1 1 d . . .
H30 H 0.6316 -1.2825 0.4245 0.053 Uiso 1 1 calc R . .
C31 C 0.5747(3) -1.3294(9) 0.3742(3) 0.048(2) Uani 1 1 d . . .
H31 H 0.5746 -1.4340 0.3699 0.058 Uiso 1 1 calc R . .
C32 C 0.5431(3) -1.2255(9) 0.3510(3) 0.0348(18) Uani 1 1 d . . .
C33 C 0.5019(3) -1.2481(8) 0.3145(3) 0.0362(19) Uani 1 1 d . . .
C34 C 0.4838(3) -1.3914(9) 0.3053(3) 0.039(2) Uani 1 1 d . . .
H34 H 0.4999 -1.4742 0.3205 0.046 Uiso 1 1 calc R . .
C35 C 0.4237(3) -1.2939(10) 0.2543(3) 0.050(2) Uani 1 1 d . . .
H35 H 0.3959 -1.3054 0.2332 0.060 Uiso 1 1 calc R . .
C36 C 0.4419(3) -1.1510(10) 0.2621(3) 0.052(2) Uani 1 1 d . . .
H36 H 0.4264 -1.0687 0.2459 0.062 Uiso 1 1 calc R . .
C37 C 0.557(2) 0.710(9) 0.024(3) 0.51(3) Uani 1 1 d DU . .
C38 C 0.5688(18) 0.766(5) 0.1076(19) 0.33(2) Uani 1 1 d DU . .
C39 C 0.503(3) 0.835(9) 0.030(3) 0.28(4) Uani 0.50 1 d PDU . .
C39' C 0.507(2) 0.637(9) 0.062(2) 0.25(3) Uani 0.50 1 d PU . .
N1 N 0.7174(2) -0.3539(6) 0.4416(2) 0.0297(14) Uani 1 1 d . . .
N2 N 0.7676(2) -0.0877(7) 0.4638(2) 0.0348(15) Uani 1 1 d . . .
N3 N 0.6943(3) -0.0587(10) 0.1934(3) 0.070(3) Uani 1 1 d . . .
N4 N 0.6670(3) 0.0474(8) 0.1687(2) 0.0473(19) Uani 1 1 d . . .
N5 N 0.6300(3) 0.2614(11) 0.1057(3) 0.064(2) Uani 1 1 d . . .
N6 N 0.6317(5) 0.2399(17) 0.0154(4) 0.115(5) Uani 1 1 d . . .
N7 N 0.5922(2) -1.1014(6) 0.3997(2) 0.0313(15) Uani 1 1 d . . .
N8 N 0.5534(2) -1.0866(7) 0.3668(2) 0.0325(15) Uani 1 1 d . . .
N9 N 0.4816(2) -1.1279(7) 0.2926(2) 0.0410(17) Uani 1 1 d . . .
N10 N 0.4446(2) -1.4156(8) 0.2759(3) 0.0438(18) Uani 1 1 d . . .
N11 N 0.5336(18) 0.767(6) 0.065(2) 0.38(2) Uani 1 1 d DU . .
O1 O 0.5909(13) 0.784(4) 0.0438(14) 0.388(16) Uani 1 1 d DU . .
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
N1 Cu1 N1 180.0(2) . 7_646
N1 Cu1 N2 89.9(2) . .
N1 Cu1 N2 90.1(2) 7_646 .
N1 Cu1 N2 90.1(2) . 7_646
N1 Cu1 N2 89.9(2) 7_646 7_646
N2 Cu1 N2 180.0(3) . 7_646
N5 Cu2 N4 78.2(3) . .
N5 Cu2 I1 123.3(3) . .
N4 Cu2 I1 116.5(2) . .
N5 Cu2 I3 95.9(3) . 2_655
N4 Cu2 I3 119.5(2) . 2_655
I1 Cu2 I3 116.24(5) . 2_655
N5 Cu2 Cu3 140.2(3) . .
N4 Cu2 Cu3 139.9(2) . .
I1 Cu2 Cu3 58.92(4) . .
I3 Cu2 Cu3 59.11(4) 2_655 .
N10 Cu3 I2 106.6(2) 2_675 .
N10 Cu3 I1 101.2(2) 2_675 .
I2 Cu3 I1 116.95(5) . .
N10 Cu3 I3 106.7(2) 2_675 2_655
I2 Cu3 I3 111.76(5) . 2_655
I1 Cu3 I3 112.39(5) . 2_655
N10 Cu3 Cu2 127.4(2) 2_675 .
I2 Cu3 Cu2 125.93(5) . .
I1 Cu3 Cu2 55.39(4) . .
I3 Cu3 Cu2 58.66(4) 2_655 .
N9 Cu4 N8 77.8(2) 1_565 1_565
N9 Cu4 I2 138.6(2) 1_565 .
N8 Cu4 I2 99.30(16) 1_565 .
N9 Cu4 I3 105.3(2) 1_565 .
N8 Cu4 I3 109.86(18) 1_565 .
I2 Cu4 I3 114.17(5) . .
Cu2 I1 Cu3 65.69(4) . .
Cu4 I2 Cu3 134.75(5) . .
Cu4 I3 Cu2 134.05(5) . 2_655
Cu4 I3 Cu3 94.81(5) . 2_655
Cu2 I3 Cu3 62.23(4) 2_655 2_655
N1 C1 C23 125.5(7) . .
N1 C1 C2 109.8(7) . .
C23 C1 C2 124.6(7) . .
C3 C2 C1 107.7(7) . .
C2 C3 C4 107.5(8) . .
N1 C4 C5 125.9(7) . .
N1 C4 C3 109.1(7) . .
C5 C4 C3 125.1(7) . .
C19 C5 C4 123.4(7) . .
C19 C5 C6 119.4(7) . .
C4 C5 C6 117.2(7) . .
C11 C6 C7 118.3(8) . .
C11 C6 C5 121.8(8) . .
C7 C6 C5 119.7(8) . .
C8 C7 C6 121.1(9) . .
C9 C8 C7 120.9(9) . .
C8 C9 C10 119.2(9) . .
C8 C9 N3 117.4(9) . .
C10 C9 N3 123.4(9) . .
C9 C10 C11 120.3(9) . .
C6 C11 C10 120.0(9) . .
C13 C12 N3 105.6(11) . .
C12 C13 C14 104.3(11) . .
N4 C14 C13 113.6(10) . .
N4 C14 C15 119.8(10) . .
C13 C14 C15 126.0(11) . .
N5 C15 C16 119.9(11) . .
N5 C15 C14 115.9(9) . .
C16 C15 C14 124.1(12) . .
N6 C16 C15 125.1(14) . .
N6 C17 C18 124.7(13) . .
N5 C18 C17 120.2(13) . .
N2 C19 C5 126.5(7) . .
N2 C19 C20 110.2(7) . .
C5 C19 C20 123.4(8) . .
C21 C20 C19 106.2(8) . .
C20 C21 C22 107.5(7) . .
N2 C22 C23 125.9(7) . 7_646
N2 C22 C21 110.0(7) . .
C23 C22 C21 124.1(7) 7_646 .
C1 C23 C22 124.4(6) . 7_646
C1 C23 C24 116.2(7) . .
C22 C23 C24 119.3(7) 7_646 .
C25 C24 C29 118.3(7) . .
C25 C24 C23 122.2(7) . .
C29 C24 C23 119.1(7) . .
C24 C25 C26 122.2(8) . .
C27 C26 C25 118.7(8) . .
C26 C27 C28 120.0(7) . .
C26 C27 N7 121.3(7) . .
C28 C27 N7 118.7(7) . .
C27 C28 C29 119.8(8) . .
C24 C29 C28 120.8(8) . .
C31 C30 N7 107.6(8) . .
C30 C31 C32 105.0(7) . .
N8 C32 C31 111.3(7) . .
N8 C32 C33 118.2(7) . .
C31 C32 C33 130.5(7) . .
N9 C33 C34 121.5(8) . .
N9 C33 C32 118.0(7) . .
C34 C33 C32 120.4(7) . .
N10 C34 C33 122.7(8) . .
N10 C35 C36 121.9(8) . .
N9 C36 C35 121.4(8) . .
O1 C37 N11 91(5) . .
N11 C39 C39' 45(4) . .
N11 C39' C39 42(3) . .
C1 N1 C4 105.8(6) . .
C1 N1 Cu1 127.3(5) . .
C4 N1 Cu1 126.9(5) . .
C19 N2 C22 106.0(6) . .
C19 N2 Cu1 127.3(5) . .
C22 N2 Cu1 126.7(5) . .
N4 N3 C12 112.1(8) . .
N4 N3 C9 123.2(8) . .
C12 N3 C9 124.0(9) . .
C14 N4 N3 104.1(8) . .
C14 N4 Cu2 109.5(7) . .
N3 N4 Cu2 144.6(6) . .
C15 N5 C18 116.0(10) . .
C15 N5 Cu2 116.0(7) . .
C18 N5 Cu2 128.0(8) . .
C16 N6 C17 114.0(13) . .
C30 N7 N8 111.4(6) . .
C30 N7 C27 128.3(7) . .
N8 N7 C27 120.0(6) . .
C32 N8 N7 104.6(6) . .
C32 N8 Cu4 107.6(5) . 1_545
N7 N8 Cu4 143.4(5) . 1_545
C33 N9 C36 116.5(7) . .
C33 N9 Cu4 115.7(5) . 1_545
C36 N9 Cu4 127.4(6) . 1_545
C34 N10 C35 116.0(7) . .
C34 N10 Cu3 119.8(6) . 2_635
C35 N10 Cu3 123.9(6) . 2_635
C39 N11 C39' 92(6) . .
C39 N11 C38 154(7) . .
C39' N11 C38 109(6) . .
C39 N11 C37 86(6) . .
C39' N11 C37 96(5) . .
C38 N11 C37 105(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.985(6) .
Cu1 N1 1.986(6) 7_646
Cu1 N2 1.991(6) .
Cu1 N2 1.991(6) 7_646
Cu2 N5 2.068(9) .
Cu2 N4 2.190(8) .
Cu2 I1 2.5006(15) .
Cu2 I3 2.6729(15) 2_655
Cu2 Cu3 2.7690(18) .
Cu3 N10 2.075(7) 2_675
Cu3 I2 2.5925(14) .
Cu3 I1 2.6022(14) .
Cu3 I3 2.6856(15) 2_655
Cu4 N9 2.049(6) 1_565
Cu4 N8 2.256(6) 1_565
Cu4 I2 2.5461(14) .
Cu4 I3 2.6234(15) .
I3 Cu2 2.6729(15) 2_655
I3 Cu3 2.6856(15) 2_655
C1 N1 1.371(9) .
C1 C23 1.374(11) .
C1 C2 1.423(10) .
C2 C3 1.333(11) .
C3 C4 1.434(11) .
C4 N1 1.384(10) .
C4 C5 1.384(11) .
C5 C19 1.376(11) .
C5 C6 1.489(11) .
C6 C11 1.367(13) .
C6 C7 1.385(13) .
C7 C8 1.359(13) .
C8 C9 1.357(13) .
C9 C10 1.368(14) .
C9 N3 1.422(12) .
C10 C11 1.397(14) .
C12 C13 1.382(17) .
C12 N3 1.395(15) .
C13 C14 1.395(17) .
C14 N4 1.325(12) .
C14 C15 1.446(15) .
C15 N5 1.316(14) .
C15 C16 1.372(16) .
C16 N6 1.289(17) .
C17 N6 1.291(19) .
C17 C18 1.361(19) .
C18 N5 1.340(14) .
C19 N2 1.361(10) .
C19 C20 1.441(12) .
C20 C21 1.351(13) .
C21 C22 1.422(12) .
C22 N2 1.370(9) .
C22 C23 1.380(11) 7_646
C23 C22 1.380(11) 7_646
C23 C24 1.504(10) .
C24 C25 1.360(11) .
C24 C29 1.365(11) .
C25 C26 1.372(11) .
C26 C27 1.368(11) .
C27 C28 1.371(11) .
C27 N7 1.425(9) .
C28 C29 1.371(11) .
C30 C31 1.338(12) .
C30 N7 1.339(9) .
C31 C32 1.388(12) .
C32 N8 1.318(9) .
C32 C33 1.455(11) .
C33 N9 1.311(10) .
C33 C34 1.381(10) .
C34 N10 1.319(10) .
C35 N10 1.325(11) .
C35 C36 1.378(12) .
C36 N9 1.341(11) .
C37 O1 1.263(10) .
C37 N11 1.71(9) .
C38 N11 1.44(4) .
C39 N11 1.34(4) .
C39 C39' 1.98(11) .
C39' N11 1.41(8) .
N3 N4 1.343(11) .
N7 N8 1.342(8) .
N8 Cu4 2.256(6) 1_545
N9 Cu4 2.049(6) 1_545
N10 Cu3 2.075(7) 2_635
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N5 Cu2 Cu3 N10 -29.5(5) . . . 2_675
N4 Cu2 Cu3 N10 172.0(4) . . . 2_675
I1 Cu2 Cu3 N10 76.6(3) . . . 2_675
I3 Cu2 Cu3 N10 -87.6(3) 2_655 . . 2_675
N5 Cu2 Cu3 I2 153.5(4) . . . .
N4 Cu2 Cu3 I2 -5.0(3) . . . .
I1 Cu2 Cu3 I2 -100.36(7) . . . .
I3 Cu2 Cu3 I2 95.44(7) 2_655 . . .
N5 Cu2 Cu3 I1 -106.2(4) . . . .
N4 Cu2 Cu3 I1 95.4(3) . . . .
I3 Cu2 Cu3 I1 -164.20(5) 2_655 . . .
N5 Cu2 Cu3 I3 58.0(4) . . . 2_655
N4 Cu2 Cu3 I3 -100.4(3) . . . 2_655
I1 Cu2 Cu3 I3 164.20(5) . . . 2_655
N5 Cu2 I1 Cu3 132.6(3) . . . .
N4 Cu2 I1 Cu3 -134.3(2) . . . .
I3 Cu2 I1 Cu3 15.10(5) 2_655 . . .
N10 Cu3 I1 Cu2 -128.0(2) 2_675 . . .
I2 Cu3 I1 Cu2 116.67(6) . . . .
I3 Cu3 I1 Cu2 -14.57(5) 2_655 . . .
N9 Cu4 I2 Cu3 60.1(3) 1_565 . . .
N8 Cu4 I2 Cu3 142.13(17) 1_565 . . .
I3 Cu4 I2 Cu3 -101.07(8) . . . .
N10 Cu3 I2 Cu4 89.3(2) 2_675 . . .
I1 Cu3 I2 Cu4 -158.46(6) . . . .
I3 Cu3 I2 Cu4 -26.93(8) 2_655 . . .
Cu2 Cu3 I2 Cu4 -93.21(9) . . . .
N9 Cu4 I3 Cu2 -38.1(2) 1_565 . . 2_655
N8 Cu4 I3 Cu2 -120.35(17) 1_565 . . 2_655
I2 Cu4 I3 Cu2 129.13(6) . . . 2_655
N9 Cu4 I3 Cu3 -93.4(2) 1_565 . . 2_655
N8 Cu4 I3 Cu3 -175.66(16) 1_565 . . 2_655
I2 Cu4 I3 Cu3 73.82(6) . . . 2_655
N1 C1 C2 C3 -2.6(10) . . . .
C23 C1 C2 C3 175.9(8) . . . .
C1 C2 C3 C4 2.0(10) . . . .
C2 C3 C4 N1 -0.7(10) . . . .
C2 C3 C4 C5 179.5(8) . . . .
N1 C4 C5 C19 4.5(14) . . . .
C3 C4 C5 C19 -175.7(9) . . . .
N1 C4 C5 C6 -177.6(8) . . . .
C3 C4 C5 C6 2.2(13) . . . .
C19 C5 C6 C11 -76.7(12) . . . .
C4 C5 C6 C11 105.3(11) . . . .
C19 C5 C6 C7 107.7(10) . . . .
C4 C5 C6 C7 -70.3(11) . . . .
C11 C6 C7 C8 3.1(15) . . . .
C5 C6 C7 C8 178.9(9) . . . .
C6 C7 C8 C9 0.7(16) . . . .
C7 C8 C9 C10 -4.1(17) . . . .
C7 C8 C9 N3 176.4(10) . . . .
C8 C9 C10 C11 3.6(19) . . . .
N3 C9 C10 C11 -176.9(11) . . . .
C7 C6 C11 C10 -3.6(17) . . . .
C5 C6 C11 C10 -179.2(10) . . . .
C9 C10 C11 C6 0(2) . . . .
N3 C12 C13 C14 -0.6(16) . . . .
C12 C13 C14 N4 3.1(17) . . . .
C12 C13 C14 C15 174.4(12) . . . .
N4 C14 C15 N5 9.4(17) . . . .
C13 C14 C15 N5 -161.4(13) . . . .
N4 C14 C15 C16 -171.6(13) . . . .
C13 C14 C15 C16 18(2) . . . .
N5 C15 C16 N6 -1(2) . . . .
C14 C15 C16 N6 -179.7(15) . . . .
N6 C17 C18 N5 0(3) . . . .
C4 C5 C19 N2 -6.2(15) . . . .
C6 C5 C19 N2 176.0(8) . . . .
C4 C5 C19 C20 173.0(9) . . . .
C6 C5 C19 C20 -4.8(14) . . . .
N2 C19 C20 C21 -1.9(12) . . . .
C5 C19 C20 C21 178.8(10) . . . .
C19 C20 C21 C22 1.0(12) . . . .
C20 C21 C22 N2 0.2(12) . . . .
C20 C21 C22 C23 -178.2(9) . . . 7_646
N1 C1 C23 C22 -1.2(13) . . . 7_646
C2 C1 C23 C22 -179.5(8) . . . 7_646
N1 C1 C23 C24 179.9(7) . . . .
C2 C1 C23 C24 1.5(12) . . . .
C1 C23 C24 C25 -79.5(11) . . . .
C22 C23 C24 C25 101.5(10) 7_646 . . .
C1 C23 C24 C29 92.8(10) . . . .
C22 C23 C24 C29 -86.2(11) 7_646 . . .
C29 C24 C25 C26 -1.5(14) . . . .
C23 C24 C25 C26 170.9(8) . . . .
C24 C25 C26 C27 -1.7(13) . . . .
C25 C26 C27 C28 4.3(13) . . . .
C25 C26 C27 N7 -173.8(7) . . . .
C26 C27 C28 C29 -3.7(14) . . . .
N7 C27 C28 C29 174.4(9) . . . .
C25 C24 C29 C28 2.1(15) . . . .
C23 C24 C29 C28 -170.6(9) . . . .
C27 C28 C29 C24 0.5(16) . . . .
N7 C30 C31 C32 1.5(11) . . . .
C30 C31 C32 N8 -1.6(11) . . . .
C30 C31 C32 C33 179.9(9) . . . .
N8 C32 C33 N9 13.9(12) . . . .
C31 C32 C33 N9 -167.6(9) . . . .
N8 C32 C33 C34 -162.5(8) . . . .
C31 C32 C33 C34 16.0(15) . . . .
N9 C33 C34 N10 -3.3(14) . . . .
C32 C33 C34 N10 172.9(8) . . . .
N10 C35 C36 N9 -1.0(16) . . . .
C23 C1 N1 C4 -176.4(7) . . . .
C2 C1 N1 C4 2.1(9) . . . .
C23 C1 N1 Cu1 2.7(11) . . . .
C2 C1 N1 Cu1 -178.8(5) . . . .
C5 C4 N1 C1 178.9(8) . . . .
C3 C4 N1 C1 -0.9(9) . . . .
C5 C4 N1 Cu1 -0.2(12) . . . .
C3 C4 N1 Cu1 180.0(5) . . . .
N1 Cu1 N1 C1 39(100) 7_646 . . .
N2 Cu1 N1 C1 179.3(7) . . . .
N2 Cu1 N1 C1 -0.7(7) 7_646 . . .
N1 Cu1 N1 C4 -142(100) 7_646 . . .
N2 Cu1 N1 C4 -1.8(6) . . . .
N2 Cu1 N1 C4 178.2(6) 7_646 . . .
C5 C19 N2 C22 -178.8(9) . . . .
C20 C19 N2 C22 2.0(11) . . . .
C5 C19 N2 Cu1 3.4(14) . . . .
C20 C19 N2 Cu1 -175.9(7) . . . .
C23 C22 N2 C19 177.0(8) 7_646 . . .
C21 C22 N2 C19 -1.4(10) . . . .
C23 C22 N2 Cu1 -5.1(12) 7_646 . . .
C21 C22 N2 Cu1 176.5(6) . . . .
N1 Cu1 N2 C19 0.4(7) . . . .
N1 Cu1 N2 C19 -179.6(7) 7_646 . . .
N2 Cu1 N2 C19 131(100) 7_646 . . .
N1 Cu1 N2 C22 -177.1(7) . . . .
N1 Cu1 N2 C22 2.9(7) 7_646 . . .
N2 Cu1 N2 C22 -46(100) 7_646 . . .
C13 C12 N3 N4 -2.1(15) . . . .
C13 C12 N3 C9 -172.9(11) . . . .
C8 C9 N3 N4 177.3(9) . . . .
C10 C9 N3 N4 -2.2(17) . . . .
C8 C9 N3 C12 -12.8(16) . . . .
C10 C9 N3 C12 167.7(12) . . . .
C13 C14 N4 N3 -4.3(14) . . . .
C15 C14 N4 N3 -176.2(10) . . . .
C13 C14 N4 Cu2 164.2(10) . . . .
C15 C14 N4 Cu2 -7.7(13) . . . .
C12 N3 N4 C14 3.8(13) . . . .
C9 N3 N4 C14 174.8(10) . . . .
C12 N3 N4 Cu2 -157.2(10) . . . .
C9 N3 N4 Cu2 13.8(19) . . . .
N5 Cu2 N4 C14 3.4(8) . . . .
I1 Cu2 N4 C14 -118.1(7) . . . .
I3 Cu2 N4 C14 93.6(7) 2_655 . . .
Cu3 Cu2 N4 C14 169.5(6) . . . .
N5 Cu2 N4 N3 163.9(12) . . . .
I1 Cu2 N4 N3 42.4(12) . . . .
I3 Cu2 N4 N3 -105.9(12) 2_655 . . .
Cu3 Cu2 N4 N3 -30.0(14) . . . .
C16 C15 N5 C18 -2.2(18) . . . .
C14 C15 N5 C18 176.8(12) . . . .
C16 C15 N5 Cu2 175.2(10) . . . .
C14 C15 N5 Cu2 -5.7(14) . . . .
C17 C18 N5 C15 3(2) . . . .
C17 C18 N5 Cu2 -174.5(11) . . . .
N4 Cu2 N5 C15 1.4(8) . . . .
I1 Cu2 N5 C15 115.5(8) . . . .
I3 Cu2 N5 C15 -117.6(8) 2_655 . . .
Cu3 Cu2 N5 C15 -164.7(6) . . . .
N4 Cu2 N5 C18 178.5(12) . . . .
I1 Cu2 N5 C18 -67.4(12) . . . .
I3 Cu2 N5 C18 59.5(12) 2_655 . . .
Cu3 Cu2 N5 C18 12.5(14) . . . .
C15 C16 N6 C17 3(3) . . . .
C18 C17 N6 C16 -3(3) . . . .
C31 C30 N7 N8 -0.9(10) . . . .
C31 C30 N7 C27 -175.9(8) . . . .
C26 C27 N7 C30 -160.3(9) . . . .
C28 C27 N7 C30 21.5(13) . . . .
C26 C27 N7 N8 25.1(11) . . . .
C28 C27 N7 N8 -153.0(8) . . . .
C31 C32 N8 N7 1.1(9) . . . .
C33 C32 N8 N7 179.8(7) . . . .
C31 C32 N8 Cu4 163.4(6) . . . 1_545
C33 C32 N8 Cu4 -17.9(9) . . . 1_545
C30 N7 N8 C32 -0.1(9) . . . .
C27 N7 N8 C32 175.3(7) . . . .
C30 N7 N8 Cu4 -151.1(7) . . . 1_545
C27 N7 N8 Cu4 24.3(12) . . . 1_545
C34 C33 N9 C36 2.3(13) . . . .
C32 C33 N9 C36 -174.1(8) . . . .
C34 C33 N9 Cu4 175.8(6) . . . 1_545
C32 C33 N9 Cu4 -0.5(10) . . . 1_545
C35 C36 N9 C33 -0.3(14) . . . .
C35 C36 N9 Cu4 -172.9(7) . . . 1_545
C33 C34 N10 C35 2.0(13) . . . .
C33 C34 N10 Cu3 -171.4(7) . . . 2_635
C36 C35 N10 C34 0.1(14) . . . .
C36 C35 N10 Cu3 173.2(7) . . . 2_635
C39' C39 N11 C38 -147(18) . . . .
C39' C39 N11 C37 96(5) . . . .
C39 C39' N11 C38 165(9) . . . .
C39 C39' N11 C37 -87(6) . . . .
O1 C37 N11 C39 118(7) . . . .
O1 C37 N11 C39' -150(6) . . . .
O1 C37 N11 C38 -38(7) . . . .
