#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103065.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_7103065
loop_
_publ_author_name
'Muniappan, Sankar'
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Rational design of supramolecular chirality in porphyrin assemblies:
 the halogen bond case.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1777
_journal_page_last               1779
_journal_paper_doi               10.1039/b719625c
_journal_year                    2008
_chemical_formula_moiety         'C43 H24 Cu I3 N5'
_chemical_formula_sum            'C43 H24 Cu I3 N5'
_chemical_formula_weight         1054.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.477(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2489(13)
_cell_length_b                   20.5698(11)
_cell_length_c                   9.1014(5)
_cell_measurement_reflns_used    5250
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     4525.9(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.4 deg. φ & ω 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20122
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.380
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0972P)²+0.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                7222
_reflns_number_total             10024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719625c.txt
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7103065
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'
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 0.0000 0.85267(6) 0.0000 0.0307(4) Uani 1 2 d S . .
C1 C -0.0384(4) 0.7178(4) 0.0821(10) 0.034(2) Uani 1 1 d . . .
C2 C -0.0760(4) 0.6856(4) 0.1773(10) 0.041(2) Uani 1 1 d . . .
H2 H -0.0769 0.6407 0.2016 0.050 Uiso 1 1 calc R . .
C3 C -0.1098(4) 0.7338(4) 0.2243(10) 0.040(2) Uani 1 1 d . . .
H3 H -0.1382 0.7289 0.2899 0.048 Uiso 1 1 calc R . .
C4 C -0.0940(4) 0.7926(4) 0.1555(10) 0.037(2) Uani 1 1 d . . .
C5 C -0.1226(4) 0.8533(4) 0.1652(11) 0.035(2) Uani 1 1 d . . .
C6 C -0.1051(3) 0.9099(4) 0.1129(9) 0.0336(18) Uani 1 1 d . . .
C7 C -0.1325(5) 0.9685(5) 0.1117(13) 0.052(3) Uani 1 1 d . . .
H7 H -0.1701 0.9737 0.1319 0.062 Uiso 1 1 calc R . .
C8 C -0.0975(4) 1.0191(4) 0.0767(10) 0.037(2) Uani 1 1 d . . .
H8 H -0.1048 1.0645 0.0757 0.045 Uiso 1 1 calc R . .
C9 C -0.0477(4) 0.9862(4) 0.0425(10) 0.0358(19) Uani 1 1 d . . .
C10 C 0.0000 1.0185(6) 0.0000 0.040(3) Uani 1 2 d S . .
C11 C 0.0000 0.6854(5) 0.0000 0.027(2) Uani 1 2 d S . .
N12 N -0.0480(3) 0.7832(3) 0.0764(8) 0.0350(16) Uani 1 1 d . . .
N13 N -0.0513(3) 0.9210(3) 0.0633(8) 0.0338(16) Uani 1 1 d . . .
C14 C 0.0000 0.6136(8) 0.0000 0.046(3) Uani 1 2 d S . .
C15 C 0.0456(4) 0.5775(5) 0.0567(11) 0.049(2) Uani 1 1 d . . .
H15 H 0.0775 0.5994 0.0989 0.059 Uiso 1 1 calc R . .
C16 C 0.0450(5) 0.5111(4) 0.0524(11) 0.050(2) Uani 1 1 d . . .
H16 H 0.0775 0.4882 0.0875 0.060 Uiso 1 1 calc R . .
N17 N 0.0000 0.4766(6) 0.0000 0.047(3) Uani 1 2 d S . .
C18 C -0.1779(4) 0.8506(4) 0.2239(10) 0.0326(18) Uani 1 1 d . . .
C19 C -0.1925(4) 0.8874(4) 0.3386(9) 0.0363(18) Uani 1 1 d . . .
H19 H -0.1650 0.9129 0.3916 0.044 Uiso 1 1 calc R . .
C20 C -0.2470(4) 0.8892(4) 0.3819(10) 0.042(2) Uani 1 1 d . . .
H20 H -0.2563 0.9164 0.4607 0.050 Uiso 1 1 calc R . .
C21 C -0.2870(4) 0.8503(4) 0.3070(10) 0.038(2) Uani 1 1 d . . .
C22 C -0.2741(5) 0.8105(5) 0.1885(11) 0.049(2) Uani 1 1 d . . .
H22 H -0.3015 0.7851 0.1350 0.059 Uiso 1 1 calc R . .
C23 C -0.2198(4) 0.8103(5) 0.1540(12) 0.048(2) Uani 1 1 d . . .
H23 H -0.2097 0.7816 0.0789 0.057 Uiso 1 1 calc R . .
I24 I -0.36936(3) 0.85284(3) 0.36553(9) 0.0536(3) Uani 1 1 d . . .
C25 C 0.0000 1.0937(7) 0.0000 0.0390(13) Uani 1 2 d SU . .
C26 C -0.0270(4) 1.1260(4) -0.1125(10) 0.0390(12) Uani 1 1 d U . .
H26 H -0.0451 1.1025 -0.1921 0.047 Uiso 1 1 calc R . .
C27 C -0.0283(4) 1.1924(4) -0.1129(10) 0.0390(12) Uani 1 1 d U . .
H27 H -0.0488 1.2145 -0.1909 0.047 Uiso 1 1 calc R . .
C28 C 0.0000 1.2287(6) 0.0000 0.0385(13) Uani 1 2 d SU . .
I29 I 0.0000 1.32926(4) 0.0000 0.0477(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.72862(6) 0.5000 0.0333(4) Uani 1 2 d S . .
C30 C -0.0468(4) 0.5943(4) 0.5414(10) 0.037(2) Uani 1 1 d . . .
C31 C -0.0969(4) 0.5623(4) 0.5735(10) 0.040(2) Uani 1 1 d . . .
H31 H -0.1047 0.5172 0.5624 0.048 Uiso 1 1 calc R . .
C32 C -0.1308(3) 0.6077(4) 0.6220(9) 0.028(2) Uani 1 1 d . . .
H32 H -0.1668 0.6012 0.6532 0.033 Uiso 1 1 calc R . .
C33 C -0.1007(4) 0.6694(4) 0.6173(11) 0.040(2) Uani 1 1 d . . .
C34 C -0.1213(4) 0.7303(4) 0.6677(10) 0.037(2) Uani 1 1 d . . .
C35 C -0.0942(4) 0.7881(4) 0.6597(11) 0.041(2) Uani 1 1 d . . .
C36 C -0.1100(4) 0.8481(4) 0.7168(13) 0.043(2) Uani 1 1 d . . .
H36 H -0.1405 0.8554 0.7741 0.052 Uiso 1 1 calc R . .
C37 C -0.0746(4) 0.8932(4) 0.6766(11) 0.045(2) Uani 1 1 d . . .
H37 H -0.0740 0.9378 0.7031 0.054 Uiso 1 1 calc R . .
C38 C -0.0373(4) 0.8602(5) 0.5842(10) 0.041(2) Uani 1 1 d . . .
C39 C 0.0000 0.8973(6) 0.5000 0.043(3) Uani 1 2 d S . .
C40 C 0.0000 0.5605(7) 0.5000 0.044(3) Uani 1 2 d S . .
N41 N -0.0515(3) 0.6601(3) 0.5626(8) 0.0373(16) Uani 1 1 d . . .
N42 N -0.0488(3) 0.7968(3) 0.5783(8) 0.0350(16) Uani 1 1 d . . .
C43 C 0.0000 0.4908(6) 0.5000 0.036(3) Uani 1 2 d S . .
C44 C 0.0260(5) 0.4555(4) 0.6158(11) 0.048(2) Uani 1 1 d . . .
H44 H 0.0442 0.4773 0.6979 0.058 Uiso 1 1 calc R . .
C45 C 0.0253(5) 0.3870(4) 0.6104(11) 0.051(2) Uani 1 1 d . . .
H45 H 0.0437 0.3632 0.6892 0.061 Uiso 1 1 calc R . .
N46 N 0.0000 0.3552(6) 0.5000 0.059(4) Uani 1 2 d S . .
C47 C -0.1793(4) 0.7306(4) 0.7227(12) 0.038(2) Uani 1 1 d . . .
C48 C -0.2192(4) 0.7686(4) 0.6533(11) 0.045(2) Uani 1 1 d . . .
H48 H -0.2110 0.7949 0.5722 0.054 Uiso 1 1 calc R . .
C49 C -0.2727(4) 0.7686(5) 0.7024(12) 0.045(2) Uani 1 1 d . . .
H49 H -0.2998 0.7982 0.6616 0.054 Uiso 1 1 calc R . .
C50 C -0.2854(4) 0.7264(4) 0.8074(12) 0.044(2) Uani 1 1 d . . .
C51 C -0.2463(4) 0.6912(4) 0.8817(10) 0.0374(19) Uani 1 1 d . . .
H51 H -0.2555 0.6651 0.9624 0.045 Uiso 1 1 calc R . .
C52 C -0.1919(4) 0.6924(4) 0.8410(10) 0.043(2) Uani 1 1 d . . .
H52 H -0.1639 0.6674 0.8937 0.052 Uiso 1 1 calc R . .
I53 I -0.36847(3) 0.72238(3) 0.86573(9) 0.0570(3) Uani 1 1 d . . .
C54 C 0.0000 0.9697(6) 0.5000 0.0412(14) Uani 1 2 d SU . .
C55 C 0.0459(4) 1.0028(4) 0.5520(11) 0.0420(13) Uani 1 1 d U . .
H55 H 0.0785 0.9799 0.5856 0.050 Uiso 1 1 calc R . .
C56 C 0.0450(4) 1.0720(4) 0.5558(11) 0.0423(13) Uani 1 1 d U . .
H56 H 0.0762 1.0952 0.5980 0.051 Uiso 1 1 calc R . .
C57 C 0.0000 1.1049(5) 0.5000 0.0419(14) Uani 1 2 d SU . .
I58 I 0.0000 1.20644(4) 0.5000 0.0490(3) Uani 1 2 d S . .
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
N13 Cu1 N13 90.2(4) 2 . ?
N13 Cu1 N12 90.6(3) 2 2 ?
N13 Cu1 N12 176.0(3) . 2 ?
N13 Cu1 N12 176.0(3) 2 . ?
N13 Cu1 N12 90.6(3) . . ?
N12 Cu1 N12 88.9(4) 2 . ?
N12 C1 C11 124.4(8) . . ?
N12 C1 C2 110.9(7) . . ?
C11 C1 C2 124.6(8) . . ?
C3 C2 C1 105.8(7) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
C2 C3 C4 106.7(8) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N12 C4 C5 124.5(8) . . ?
N12 C4 C3 111.3(7) . . ?
C5 C4 C3 124.2(8) . . ?
C6 C5 C4 124.5(8) . . ?
C6 C5 C18 118.8(8) . . ?
C4 C5 C18 116.5(8) . . ?
C5 C6 C7 126.7(9) . . ?
C5 C6 N13 124.9(8) . . ?
C7 C6 N13 108.0(8) . . ?
C6 C7 C8 110.7(10) . . ?
C6 C7 H7 124.6 . . ?
C8 C7 H7 124.6 . . ?
C7 C8 C9 103.5(7) . . ?
C7 C8 H8 128.2 . . ?
C9 C8 H8 128.2 . . ?
N13 C9 C10 124.4(8) . . ?
N13 C9 C8 111.7(7) . . ?
C10 C9 C8 123.8(8) . . ?
C9 C10 C9 123.9(11) 2 . ?
C9 C10 C25 118.0(6) 2 . ?
C9 C10 C25 118.0(6) . . ?
C1 C11 C1 123.4(10) 2 . ?
C1 C11 C14 118.3(5) 2 . ?
C1 C11 C14 118.3(5) . . ?
C1 N12 C4 105.1(7) . . ?
C1 N12 Cu1 127.9(6) . . ?
C4 N12 Cu1 126.4(5) . . ?
C9 N13 C6 105.7(7) . . ?
C9 N13 Cu1 127.5(6) . . ?
C6 N13 Cu1 125.8(5) . . ?
C15 C14 C15 115.8(15) . 2 ?
C15 C14 C11 122.1(8) . . ?
C15 C14 C11 122.1(8) 2 . ?
C16 C15 C14 121.0(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N17 C16 C15 122.6(10) . . ?
N17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 N17 C16 116.9(12) . 2 ?
C19 C18 C23 116.7(8) . . ?
C19 C18 C5 123.6(8) . . ?
C23 C18 C5 119.6(7) . . ?
C18 C19 C20 122.4(9) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.4(9) . . ?
C20 C21 I24 119.9(6) . . ?
C22 C21 I24 118.6(7) . . ?
C23 C22 C21 116.7(9) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C18 123.9(8) . . ?
C22 C23 H23 118.0 . . ?
C18 C23 H23 118.0 . . ?
C26 C25 C26 120.7(13) 2 . ?
C26 C25 C10 119.6(6) 2 . ?
C26 C25 C10 119.6(6) . . ?
C25 C26 C27 120.4(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 121.3(9) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C27 115.7(11) 2 . ?
C27 C28 I29 122.1(5) 2 . ?
C27 C28 I29 122.1(5) . . ?
N41 Cu2 N41 90.2(4) 2_556 . ?
N41 Cu2 N42 89.5(3) 2_556 2_556 ?
N41 Cu2 N42 175.6(3) . 2_556 ?
N41 Cu2 N42 175.6(3) 2_556 . ?
N41 Cu2 N42 89.5(3) . . ?
N42 Cu2 N42 91.1(4) 2_556 . ?
N41 C30 C40 127.0(9) . . ?
N41 C30 C31 110.1(8) . . ?
C40 C30 C31 122.9(8) . . ?
C32 C31 C30 107.3(7) . . ?
C32 C31 H31 126.3 . . ?
C30 C31 H31 126.3 . . ?
C31 C32 C33 105.9(7) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 H32 127.0 . . ?
N41 C33 C34 125.8(9) . . ?
N41 C33 C32 110.2(7) . . ?
C34 C33 C32 124.0(9) . . ?
C35 C34 C33 124.2(9) . . ?
C35 C34 C47 118.2(7) . . ?
C33 C34 C47 117.5(8) . . ?
C34 C35 N42 123.2(8) . . ?
C34 C35 C36 127.0(9) . . ?
N42 C35 C36 109.6(8) . . ?
C37 C36 C35 108.0(9) . . ?
C37 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
C36 C37 C38 106.2(8) . . ?
C36 C37 H37 126.9 . . ?
C38 C37 H37 126.9 . . ?
N42 C38 C39 129.1(9) . . ?
N42 C38 C37 110.0(8) . . ?
C39 C38 C37 120.3(9) . . ?
C38 C39 C38 116.4(11) 2_556 . ?
C38 C39 C54 121.8(6) 2_556 . ?
C38 C39 C54 121.8(6) . . ?
C30 C40 C30 120.8(12) 2_556 . ?
C30 C40 C43 119.6(6) 2_556 . ?
C30 C40 C43 119.6(6) . . ?
C33 N41 C30 106.2(7) . . ?
C33 N41 Cu2 126.9(6) . . ?
C30 N41 Cu2 126.5(6) . . ?
C38 N42 C35 106.1(7) . . ?
C38 N42 Cu2 124.8(7) . . ?
C35 N42 Cu2 128.1(6) . . ?
C44 C43 C44 117.0(12) . 2_556 ?
C44 C43 C40 121.5(6) . . ?
C44 C43 C40 121.5(6) 2_556 . ?
C43 C44 C45 119.5(10) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
N46 C45 C44 122.0(10) . . ?
N46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 N46 C45 120.1(12) . 2_556 ?
C48 C47 C52 119.6(9) . . ?
C48 C47 C34 119.4(8) . . ?
C52 C47 C34 121.0(9) . . ?
C47 C48 C49 119.6(8) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 119.6(9) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 121.3(9) . . ?
C51 C50 I53 120.1(7) . . ?
C49 C50 I53 118.5(7) . . ?
C50 C51 C52 120.2(8) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 119.0(9) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C55 C54 C55 119.8(12) . 2_556 ?
C55 C54 C39 120.1(6) . . ?
C55 C54 C39 120.1(6) 2_556 . ?
C54 C55 C56 119.7(10) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 120.4(9) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C56 119.8(11) . 2_556 ?
C56 C57 I58 120.1(5) . . ?
C56 C57 I58 120.1(5) 2_556 . ?
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
Cu1 N13 1.991(7) 2 ?
Cu1 N13 1.991(7) . ?
Cu1 N12 2.002(8) 2 ?
Cu1 N12 2.002(8) . ?
C1 N12 1.364(10) . ?
C1 C11 1.407(10) . ?
C1 C2 1.465(12) . ?
C2 C3 1.376(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(11) . ?
C3 H3 0.9500 . ?
C4 N12 1.388(11) . ?
C4 C5 1.434(12) . ?
C5 C6 1.340(13) . ?
C5 C18 1.482(12) . ?
C6 C7 1.375(14) . ?
C6 N13 1.432(10) . ?
C7 C8 1.396(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(12) . ?
C8 H8 0.9500 . ?
C9 N13 1.359(10) . ?
C9 C10 1.414(11) . ?
C10 C9 1.414(11) 2 ?
C10 C25 1.545(19) . ?
C11 C1 1.407(10) 2 ?
C11 C14 1.48(2) . ?
C14 C15 1.397(13) . ?
C14 C15 1.397(13) 2 ?
C15 C16 1.367(14) . ?
C15 H15 0.9500 . ?
C16 N17 1.358(12) . ?
C16 H16 0.9500 . ?
N17 C16 1.358(12) 2 ?
C18 C19 1.360(12) . ?
C18 C23 1.422(13) . ?
C19 C20 1.409(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(13) . ?
C21 I24 2.108(9) . ?
C22 C23 1.377(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.347(11) 2 ?
C25 C26 1.347(11) . ?
C26 C27 1.366(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(11) . ?
C27 H27 0.9500 . ?
C28 C27 1.405(11) 2 ?
C28 I29 2.068(11) . ?
Cu2 N41 1.995(7) 2_556 ?
Cu2 N41 1.995(7) . ?
Cu2 N42 2.001(7) 2_556 ?
Cu2 N42 2.001(7) . ?
C30 N41 1.374(11) . ?
C30 C40 1.408(11) . ?
C30 C31 1.431(13) . ?
C31 C32 1.341(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.467(12) . ?
C32 H32 0.9500 . ?
C33 N41 1.341(12) . ?
C33 C34 1.436(12) . ?
C34 C35 1.363(13) . ?
C34 C47 1.530(13) . ?
C35 N42 1.386(13) . ?
C35 C36 1.405(13) . ?
C36 C37 1.333(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.451(13) . ?
C37 H37 0.9500 . ?
C38 N42 1.335(12) . ?
C38 C39 1.447(12) . ?
C39 C38 1.447(12) 2_556 ?
C39 C54 1.489(17) . ?
C40 C30 1.408(11) 2_556 ?
C40 C43 1.433(18) . ?
C43 C44 1.390(12) . ?
C43 C44 1.390(12) 2_556 ?
C44 C45 1.408(13) . ?
C44 H44 0.9500 . ?
C45 N46 1.311(12) . ?
C45 H45 0.9500 . ?
N46 C45 1.311(12) 2_556 ?
C47 C48 1.360(14) . ?
C47 C52 1.387(13) . ?
C48 C49 1.404(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.344(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.334(13) . ?
C50 I53 2.125(10) . ?
C51 C52 1.399(13) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C54 C55 1.358(11) . ?
C54 C55 1.359(11) 2_556 ?
C55 C56 1.425(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.349(11) . ?
C56 H56 0.9500 . ?
C57 C56 1.349(11) 2_556 ?
C57 I58 2.089(10) . ?
