#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303211.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_4303211
loop_
_publ_author_name
'Jai Young Lee'
'So Young Lee'
'Sunhong Park'
'Jongchul Kwon'
'Wonbo Sim'
'Shim Sung Lee'
_publ_contact_author_address
;
Department of Chemistry (BK21) and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
_publ_contact_author_email       sslee@gnu.ac.kr
_publ_contact_author_fax         +82-55-753-7614
_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_phone       +82-55-751-6021
_publ_section_title
;
Unsymmetrical Calixcrowns Incorporating Hard and Soft Loops as a New
Scaffold for Multinuclear Endo/Exocyclic Complexation and Networking
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8934
_journal_page_last               8939
_journal_paper_doi               10.1021/ic901314b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C94 H104 Cu11 I15 K4 N3 O18 S2'
_chemical_formula_weight         4386.76
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6363(13)
_cell_length_b                   19.3555(12)
_cell_length_c                   29.7445(18)
_cell_measurement_reflns_used    6812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.36
_cell_volume                     12911.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37348
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  0.6055
_exptl_absorpt_correction_T_min  0.2855
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details   'SADABS, sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.587
_refine_diff_density_min         -3.484
_refine_diff_density_rms         0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         14058
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                8021
_reflns_number_total             14058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901314b_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303211
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 0.08033(7) 0.86216(9) 0.53024(6) 0.0417(4) Uani 1 1 d . . .
Cu2 Cu 0.03073(8) 0.77852(10) 0.45795(6) 0.0485(5) Uani 1 1 d . . .
Cu3 Cu 0.08631(9) 0.65830(10) 0.48816(7) 0.0557(5) Uani 1 1 d . . .
Cu4 Cu 0.07015(18) 0.5925(2) 0.55949(15) 0.0623(11) Uani 0.50 1 d P . .
Cu5 Cu 0.10400(19) 0.5387(2) 0.45961(16) 0.0646(12) Uani 0.50 1 d P . .
Cu6 Cu 0.03254(16) 0.44903(19) 0.41689(13) 0.0475(9) Uani 0.50 1 d P . .
Cu7 Cu -0.00206(8) 1.07302(9) 0.52866(6) 0.0455(4) Uani 1 1 d . . .
K1 K 0.21916(13) 0.86754(13) 0.68282(9) 0.0352(6) Uani 1 1 d . . .
K2 K 0.22856(13) 0.84154(14) 0.85871(10) 0.0370(6) Uani 1 1 d . . .
I1 I 0.11005(4) 0.88038(5) 0.44857(3) 0.0415(2) Uani 1 1 d . . .
I2 I -0.07534(4) 0.83466(5) 0.43889(3) 0.0422(2) Uani 1 1 d . . .
I3 I 0.03863(4) 0.73345(4) 0.54513(3) 0.0407(2) Uani 1 1 d . . .
I4 I 0.05085(5) 0.67115(6) 0.40438(4) 0.0596(3) Uani 1 1 d . . .
I5 I 0.17568(5) 0.58875(5) 0.52552(4) 0.0529(3) Uani 1 1 d . . .
I6 I 0.00797(15) 0.48737(16) 0.49532(12) 0.0520(7) Uani 0.50 1 d P . .
I7 I 0.14177(8) 0.44833(9) 0.40642(6) 0.0417(4) Uani 0.50 1 d P . .
I8 I -0.05078(10) 0.41357(11) 0.35643(7) 0.0550(5) Uani 0.50 1 d P . .
I9 I 0.00369(4) 0.94623(4) 0.56198(3) 0.0374(2) Uani 1 1 d . . .
S1 S 0.17113(15) 0.86189(17) 0.57685(11) 0.0366(7) Uani 1 1 d . . .
O1 O 0.2493(4) 0.7419(4) 0.7139(3) 0.038(2) Uani 1 1 d . . .
O2 O 0.2714(5) 0.7711(5) 0.6271(3) 0.057(3) Uani 1 1 d . . .
O3 O 0.1934(4) 0.9911(5) 0.6375(3) 0.042(2) Uani 1 1 d . . .
O4 O 0.1858(4) 0.9763(4) 0.7307(3) 0.0312(18) Uani 1 1 d . . .
O5 O 0.3311(4) 0.8815(4) 0.8216(3) 0.0341(19) Uani 1 1 d . . .
O6 O 0.3327(5) 0.8803(7) 0.9141(4) 0.067(3) Uani 1 1 d . . .
O7 O 0.2327(5) 0.8343(6) 0.9512(4) 0.061(3) Uani 1 1 d . . .
O8 O 0.1276(5) 0.8074(7) 0.8969(4) 0.069(3) Uani 1 1 d . . .
O9 O 0.1219(4) 0.8079(4) 0.8023(3) 0.0320(19) Uani 1 1 d . . .
C1 C 0.2701(8) 0.6868(7) 0.6857(5) 0.053(4) Uani 1 1 d . . .
H1A H 0.2518 0.6422 0.6923 0.064 Uiso 1 1 calc R . .
H1B H 0.3140 0.6820 0.6923 0.064 Uiso 1 1 calc R . .
C2 C 0.2525(9) 0.7059(8) 0.6372(5) 0.064(5) Uani 1 1 d . . .
H2A H 0.2694 0.6718 0.6178 0.077 Uiso 1 1 calc R . .
H2B H 0.2085 0.7038 0.6301 0.077 Uiso 1 1 calc R . .
C3 C 0.2746(6) 0.7843(8) 0.5797(4) 0.044(3) Uani 1 1 d . . .
H3A H 0.2941 0.7445 0.5668 0.053 Uiso 1 1 calc R . .
H3B H 0.2998 0.8255 0.5771 0.053 Uiso 1 1 calc R . .
C4 C 0.2153(8) 0.7958(11) 0.5527(5) 0.069(4) Uani 1 1 d . . .
H4A H 0.1929 0.7518 0.5505 0.082 Uiso 1 1 calc R . .
H4B H 0.2210 0.8098 0.5215 0.082 Uiso 1 1 calc R . .
C5 C 0.2102(8) 0.9391(9) 0.5669(6) 0.069(3) Uani 1 1 d . . .
H5A H 0.2527 0.9342 0.5797 0.083 Uiso 1 1 calc R . .
H5B H 0.2080 0.9471 0.5339 0.083 Uiso 1 1 calc R . .
C6 C 0.1832(6) 1.0009(7) 0.5889(4) 0.042(3) Uani 1 1 d . . .
H6A H 0.2023 1.0443 0.5807 0.050 Uiso 1 1 calc R . .
H6B H 0.1399 1.0038 0.5783 0.050 Uiso 1 1 calc R . .
C7 C 0.1526(6) 1.0313(7) 0.6596(4) 0.037(3) Uani 1 1 d . . .
H7A H 0.1139 1.0070 0.6577 0.044 Uiso 1 1 calc R . .
H7B H 0.1457 1.0764 0.6441 0.044 Uiso 1 1 calc R . .
C8 C 0.1774(6) 1.0428(6) 0.7085(4) 0.038(3) Uani 1 1 d . . .
H8A H 0.2159 1.0676 0.7106 0.045 Uiso 1 1 calc R . .
H8B H 0.1494 1.0713 0.7236 0.045 Uiso 1 1 calc R . .
C9 C 0.1888(6) 0.9802(6) 0.7769(4) 0.034(3) Uani 1 1 d . . .
C10 C 0.2427(5) 1.0012(6) 0.8037(4) 0.029(3) Uani 1 1 d . . .
C11 C 0.2429(6) 1.0100(6) 0.8507(4) 0.037(3) Uani 1 1 d . . .
H11A H 0.2776 1.0334 0.8688 0.044 Uiso 1 1 calc R . .
C12 C 0.1925(6) 0.9976(6) 0.8703(4) 0.041(3) Uani 1 1 d . . .
H12A H 0.1903 1.0158 0.9015 0.049 Uiso 1 1 calc R . .
C13 C 0.1409(6) 0.9734(6) 0.8447(4) 0.035(3) Uani 1 1 d . . .
H13A H 0.1028 0.9729 0.8583 0.042 Uiso 1 1 calc R . .
C14 C 0.1389(6) 0.9650(6) 0.7970(4) 0.032(3) Uani 1 1 d . . .
C15 C 0.0814(5) 0.9417(6) 0.7686(4) 0.033(3) Uani 1 1 d . . .
H15A H 0.0520 0.9305 0.7893 0.039 Uiso 1 1 calc R . .
H15B H 0.0653 0.9809 0.7493 0.039 Uiso 1 1 calc R . .
C16 C 0.0870(5) 0.8801(6) 0.7384(4) 0.031(3) Uani 1 1 d . . .
C17 C 0.0702(5) 0.8844(6) 0.6919(4) 0.033(3) Uani 1 1 d . . .
H17A H 0.0482 0.9262 0.6789 0.040 Uiso 1 1 calc R . .
C18 C 0.0760(5) 0.8283(7) 0.6642(5) 0.036(3) Uani 1 1 d . . .
H18A H 0.0551 0.8291 0.6323 0.043 Uiso 1 1 calc R . .
C19 C 0.1024(6) 0.7683(7) 0.6809(5) 0.039(3) Uani 1 1 d . . .
H19A H 0.0992 0.7263 0.6611 0.047 Uiso 1 1 calc R . .
C20 C 0.1183(6) 0.7604(7) 0.7270(4) 0.037(3) Uani 1 1 d . . .
C21 C 0.1087(6) 0.8150(7) 0.7551(4) 0.034(3) Uani 1 1 d . . .
C22 C 0.1451(7) 0.6920(7) 0.7463(5) 0.046(3) Uani 1 1 d . . .
H22A H 0.1161 0.6696 0.7638 0.055 Uiso 1 1 calc R . .
H22B H 0.1506 0.6612 0.7207 0.055 Uiso 1 1 calc R . .
C23 C 0.2040(6) 0.6986(6) 0.7766(4) 0.033(3) Uani 1 1 d . . .
C24 C 0.2105(7) 0.6766(6) 0.8211(4) 0.039(3) Uani 1 1 d . . .
H24A H 0.1781 0.6482 0.8314 0.047 Uiso 1 1 calc R . .
C25 C 0.2637(7) 0.6824(7) 0.8492(5) 0.046(4) Uani 1 1 d . . .
H25A H 0.2708 0.6531 0.8771 0.056 Uiso 1 1 calc R . .
C26 C 0.3115(6) 0.7139(6) 0.8338(4) 0.039(3) Uani 1 1 d . . .
H26A H 0.3517 0.7083 0.8520 0.046 Uiso 1 1 calc R . .
C27 C 0.3088(6) 0.7337(6) 0.7874(4) 0.033(3) Uani 1 1 d . . .
C28 C 0.2547(6) 0.7222(6) 0.7606(4) 0.033(3) Uani 1 1 d . . .
C29 C 0.3641(6) 0.7651(6) 0.7707(5) 0.039(3) Uani 1 1 d . . .
H29A H 0.3965 0.7684 0.7966 0.047 Uiso 1 1 calc R . .
H29B H 0.3779 0.7337 0.7480 0.047 Uiso 1 1 calc R . .
C30 C 0.3532(6) 0.8366(7) 0.7496(4) 0.037(3) Uani 1 1 d . . .
C31 C 0.3631(7) 0.8500(8) 0.7055(5) 0.049(4) Uani 1 1 d . . .
H31A H 0.3830 0.8138 0.6889 0.058 Uiso 1 1 calc R . .
C32 C 0.3529(6) 0.9140(7) 0.6855(5) 0.043(3) Uani 1 1 d . . .
H32A H 0.3692 0.9254 0.6568 0.051 Uiso 1 1 calc R . .
C33 C 0.3308(6) 0.9661(8) 0.7111(5) 0.046(4) Uani 1 1 d . . .
H33A H 0.3291 1.0141 0.6986 0.055 Uiso 1 1 calc R . .
C34 C 0.3215(6) 0.9572(6) 0.7552(4) 0.034(3) Uani 1 1 d . . .
C35 C 0.3346(6) 0.8914(6) 0.7756(4) 0.034(3) Uani 1 1 d . . .
C36 C 0.2984(5) 1.0173(6) 0.7832(5) 0.037(3) Uani 1 1 d . . .
H36A H 0.3304 1.0301 0.8079 0.044 Uiso 1 1 calc R . .
H36B H 0.2906 1.0580 0.7631 0.044 Uiso 1 1 calc R . .
C37 C 0.3823(6) 0.9003(9) 0.8519(5) 0.053(4) Uani 1 1 d . . .
H37A H 0.4177 0.8800 0.8406 0.064 Uiso 1 1 calc R . .
H37B H 0.3866 0.9511 0.8510 0.064 Uiso 1 1 calc R . .
C38 C 0.3828(7) 0.8802(11) 0.8969(5) 0.069(5) Uani 1 1 d . . .
H38A H 0.3994 0.8329 0.9001 0.082 Uiso 1 1 calc R . .
H38B H 0.4110 0.9108 0.9159 0.082 Uiso 1 1 calc R . .
C39 C 0.3345(8) 0.8657(12) 0.9597(5) 0.073(5) Uani 1 1 d . . .
H39A H 0.3655 0.8947 0.9773 0.088 Uiso 1 1 calc R . .
H39B H 0.3460 0.8168 0.9651 0.088 Uiso 1 1 calc R . .
C40 C 0.2758(8) 0.8785(10) 0.9765(5) 0.069(4) Uani 1 1 d . . .
H40A H 0.2789 0.8679 1.0093 0.082 Uiso 1 1 calc R . .
H40B H 0.2639 0.9274 0.9718 0.082 Uiso 1 1 calc R . .
C41 C 0.1767(8) 0.8402(10) 0.9692(6) 0.069(3) Uani 1 1 d . . .
H41A H 0.1613 0.8881 0.9657 0.083 Uiso 1 1 calc R . .
H41B H 0.1819 0.8280 1.0018 0.083 Uiso 1 1 calc R . .
C42 C 0.1344(8) 0.7908(13) 0.9425(5) 0.080(7) Uani 1 1 d . . .
H42A H 0.1500 0.7431 0.9468 0.096 Uiso 1 1 calc R . .
H42B H 0.0952 0.7927 0.9536 0.096 Uiso 1 1 calc R . .
C43 C 0.0839(7) 0.7681(11) 0.8687(6) 0.070(5) Uani 1 1 d . . .
H43A H 0.0973 0.7194 0.8694 0.084 Uiso 1 1 calc R . .
H43B H 0.0463 0.7697 0.8822 0.084 Uiso 1 1 calc R . .
C44 C 0.0712(6) 0.7885(9) 0.8228(5) 0.052(4) Uani 1 1 d . . .
H44A H 0.0432 0.8280 0.8208 0.062 Uiso 1 1 calc R . .
H44B H 0.0508 0.7499 0.8052 0.062 Uiso 1 1 calc R . .
N1 N 0.0032(12) 1.129(2) 0.6664(11) 0.225(14) Uani 1 1 d D . .
C45 C -0.0371(11) 1.1265(9) 0.6938(8) 0.148(11) Uani 1 1 d D . .
C46 C -0.0822(11) 1.1212(13) 0.7231(9) 0.101(6) Uani 1 1 d D . .
N2 N 0.5000 0.9131(19) 0.7500 0.225(14) Uani 1 2 d SDU . .
C47 C 0.5000 0.9804(11) 0.7500 0.148(11) Uani 1 2 d SDU . .
C48 C 0.5000 1.0551(11) 0.7500 0.101(6) Uani 1 2 d SDU . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 '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
S1 Cu1 I1 103.62(11) . . ?
S1 Cu1 Cu7 149.37(12) . 5_576 ?
I1 Cu1 Cu7 63.60(6) . 5_576 ?
S1 Cu1 I9 111.05(11) . . ?
I1 Cu1 I9 120.64(7) . . ?
Cu7 Cu1 I9 61.95(6) 5_576 . ?
S1 Cu1 I3 101.51(11) . . ?
I1 Cu1 I3 114.26(7) . . ?
Cu7 Cu1 I3 109.12(7) 5_576 . ?
I9 Cu1 I3 104.26(6) . . ?
S1 Cu1 Cu2 133.49(11) . . ?
I1 Cu1 Cu2 59.66(6) . . ?
Cu7 Cu1 Cu2 66.52(7) 5_576 . ?
I9 Cu1 Cu2 114.56(7) . . ?
I3 Cu1 Cu2 58.96(6) . . ?
I2 Cu2 I4 114.48(7) . . ?
I2 Cu2 I1 106.03(7) . . ?
I4 Cu2 I1 109.45(7) . . ?
I2 Cu2 I3 106.17(7) . . ?
I4 Cu2 I3 108.79(7) . . ?
I1 Cu2 I3 111.93(7) . . ?
I2 Cu2 Cu3 142.03(9) . . ?
I4 Cu2 Cu3 55.37(6) . . ?
I1 Cu2 Cu3 111.79(8) . . ?
I3 Cu2 Cu3 56.40(6) . . ?
I2 Cu2 Cu1 100.72(7) . . ?
I4 Cu2 Cu1 144.80(8) . . ?
I1 Cu2 Cu1 57.03(6) . . ?
I3 Cu2 Cu1 59.06(6) . . ?
Cu3 Cu2 Cu1 96.94(8) . . ?
I2 Cu2 Cu7 54.65(5) . 5_576 ?
I4 Cu2 Cu7 151.48(9) . 5_576 ?
I1 Cu2 Cu7 58.11(5) . 5_576 ?
I3 Cu2 Cu7 99.73(7) . 5_576 ?
Cu3 Cu2 Cu7 150.81(9) . 5_576 ?
Cu1 Cu2 Cu7 54.05(6) . 5_576 ?
Cu5 Cu3 I4 78.55(13) . . ?
Cu5 Cu3 Cu4 82.42(17) . . ?
I4 Cu3 Cu4 144.12(14) . . ?
Cu5 Cu3 I5 60.61(11) . . ?
I4 Cu3 I5 127.45(8) . . ?
Cu4 Cu3 I5 64.43(11) . . ?
Cu5 Cu3 I3 147.21(14) . . ?
I4 Cu3 I3 119.19(8) . . ?
Cu4 Cu3 I3 67.29(12) . . ?
I5 Cu3 I3 112.88(8) . . ?
Cu5 Cu3 Cu2 139.30(15) . . ?
I4 Cu3 Cu2 61.45(7) . . ?
Cu4 Cu3 Cu2 125.99(13) . . ?
I5 Cu3 Cu2 153.10(10) . . ?
I3 Cu3 Cu2 61.42(6) . . ?
Cu3 Cu4 I8 152.5(2) . 5_566 ?
Cu3 Cu4 Cu6 127.25(19) . 5_566 ?
I8 Cu4 Cu6 57.41(12) 5_566 5_566 ?
Cu3 Cu4 I5 57.99(10) . . ?
I8 Cu4 I5 128.90(17) 5_566 . ?
Cu6 Cu4 I5 160.0(2) 5_566 . ?
Cu3 Cu4 I6 86.56(16) . 5_566 ?
I8 Cu4 I6 111.75(17) 5_566 5_566 ?
Cu6 Cu4 I6 57.50(13) 5_566 5_566 ?
I5 Cu4 I6 107.16(17) . 5_566 ?
Cu3 Cu4 I3 56.94(10) . . ?
I8 Cu4 I3 96.66(16) 5_566 . ?
Cu6 Cu4 I3 96.89(16) 5_566 . ?
I5 Cu4 I3 100.67(13) . . ?
I6 Cu4 I3 109.05(16) 5_566 . ?
Cu3 Cu4 I6 85.26(15) . . ?
I8 Cu4 I6 117.06(16) 5_566 . ?
Cu6 Cu4 I6 67.06(14) 5_566 . ?
I5 Cu4 I6 96.06(15) . . ?
I6 Cu4 I6 12.57(10) 5_566 . ?
I3 Cu4 I6 117.95(16) . . ?
Cu3 Cu5 I5 60.44(10) . . ?
Cu3 Cu5 I7 155.7(2) . . ?
I5 Cu5 I7 119.85(17) . . ?
Cu3 Cu5 Cu6 131.7(2) . . ?
I5 Cu5 Cu6 156.9(2) . . ?
I7 Cu5 Cu6 58.74(12) . . ?
Cu3 Cu5 I6 91.82(14) . . ?
I5 Cu5 I6 107.15(18) . . ?
I7 Cu5 I6 109.83(16) . . ?
Cu6 Cu5 I6 57.95(14) . . ?
Cu3 Cu5 I6 79.92(13) . 5_566 ?
I5 Cu5 I6 101.72(15) . 5_566 ?
I7 Cu5 I6 121.26(16) . 5_566 ?
Cu6 Cu5 I6 66.75(14) . 5_566 ?
I6 Cu5 I6 11.95(10) . 5_566 ?
I8 Cu6 I7 124.02(17) . . ?
I8 Cu6 I6 119.46(17) . . ?
I7 Cu6 I6 116.52(16) . . ?
I8 Cu6 Cu5 153.1(2) . . ?
I7 Cu6 Cu5 60.54(13) . . ?
I6 Cu6 Cu5 63.89(15) . . ?
I8 Cu6 Cu4 60.43(13) . 5_566 ?
I7 Cu6 Cu4 159.92(19) . 5_566 ?
I6 Cu6 Cu4 62.72(16) . 5_566 ?
Cu5 Cu6 Cu4 126.0(2) . 5_566 ?
I2 Cu7 Cu1 106.18(8) 5_576 5_576 ?
I2 Cu7 I9 120.22(7) 5_576 . ?
Cu1 Cu7 I9 133.31(8) 5_576 . ?
I2 Cu7 I9 112.40(7) 5_576 5_576 ?
Cu1 Cu7 I9 59.21(6) 5_576 5_576 ?
I9 Cu7 I9 103.77(7) . 5_576 ?
I2 Cu7 I1 104.96(7) 5_576 5_576 ?
Cu1 Cu7 I1 58.14(5) 5_576 5_576 ?
I9 Cu7 I1 102.15(7) . 5_576 ?
I9 Cu7 I1 113.15(6) 5_576 5_576 ?
I2 Cu7 Cu2 55.63(5) 5_576 5_576 ?
Cu1 Cu7 Cu2 59.43(6) 5_576 5_576 ?
I9 Cu7 Cu2 147.61(8) . 5_576 ?
I9 Cu7 Cu2 106.89(7) 5_576 5_576 ?
I1 Cu7 Cu2 55.92(5) 5_576 5_576 ?
O1 K1 O4 127.3(3) . . ?
O1 K1 O3 170.8(3) . . ?
O4 K1 O3 61.9(2) . . ?
O1 K1 O2 59.8(3) . . ?
O4 K1 O2 168.7(3) . . ?
O3 K1 O2 111.0(3) . . ?
O1 K1 C32 93.0(3) . . ?
O4 K1 C32 95.8(3) . . ?
O3 K1 C32 84.5(3) . . ?
O2 K1 C32 74.3(4) . . ?
O1 K1 C33 107.4(3) . . ?
O4 K1 C33 70.3(3) . . ?
O3 K1 C33 73.7(3) . . ?
O2 K1 C33 99.7(4) . . ?
C32 K1 C33 25.5(4) . . ?
O1 K1 S1 110.4(2) . . ?
O4 K1 S1 117.7(2) . . ?
O3 K1 S1 61.83(19) . . ?
O2 K1 S1 61.1(2) . . ?
C32 K1 S1 103.4(3) . . ?
C33 K1 S1 115.6(3) . . ?
O1 K1 C31 68.3(3) . . ?
O4 K1 C31 108.4(3) . . ?
O3 K1 C31 109.3(4) . . ?
O2 K1 C31 64.5(4) . . ?
C32 K1 C31 24.8(4) . . ?
C33 K1 C31 43.3(4) . . ?
S1 K1 C31 113.4(3) . . ?
O1 K1 C19 68.7(3) . . ?
O4 K1 C19 100.6(3) . . ?
O3 K1 C19 112.5(3) . . ?
O2 K1 C19 90.2(3) . . ?
C32 K1 C19 160.5(4) . . ?
C33 K1 C19 165.7(4) . . ?
S1 K1 C19 78.2(3) . . ?
C31 K1 C19 136.8(4) . . ?
O1 K1 C18 92.8(3) . . ?
O4 K1 C18 85.9(3) . . ?
O3 K1 C18 88.8(3) . . ?
O2 K1 C18 103.1(4) . . ?
C32 K1 C18 171.3(4) . . ?
C33 K1 C18 155.1(4) . . ?
S1 K1 C18 68.4(3) . . ?
C31 K1 C18 160.6(4) . . ?
C19 K1 C18 24.1(3) . . ?
O1 K1 C34 97.2(3) . . ?
O4 K1 C34 59.1(3) . . ?
O3 K1 C34 87.0(3) . . ?
O2 K1 C34 113.5(4) . . ?
C32 K1 C34 43.2(3) . . ?
C33 K1 C34 23.6(3) . . ?
S1 K1 C34 138.6(2) . . ?
C31 K1 C34 49.3(3) . . ?
C19 K1 C34 142.1(3) . . ?
C18 K1 C34 142.1(3) . . ?
O1 K1 C17 105.6(3) . . ?
O4 K1 C17 62.5(3) . . ?
O3 K1 C17 79.1(3) . . ?
O2 K1 C17 126.6(3) . . ?
C32 K1 C17 157.2(3) . . ?
C33 K1 C17 132.4(4) . . ?
S1 K1 C17 82.8(2) . . ?
C31 K1 C17 163.7(3) . . ?
C19 K1 C17 41.9(3) . . ?
C18 K1 C17 23.5(3) . . ?
C34 K1 C17 119.4(3) . . ?
O7 K2 O8 59.6(3) . . ?
O7 K2 O6 60.7(3) . . ?
O8 K2 O6 120.0(3) . . ?
O7 K2 O5 119.3(3) . . ?
O8 K2 O5 177.7(3) . . ?
O6 K2 O5 58.7(3) . . ?
O7 K2 O9 119.6(3) . . ?
O8 K2 O9 60.1(3) . . ?
O6 K2 O9 177.7(3) . . ?
O5 K2 O9 121.1(3) . . ?
O7 K2 C12 85.0(4) . . ?
O8 K2 C12 86.8(4) . . ?
O6 K2 C12 83.6(4) . . ?
O5 K2 C12 91.1(3) . . ?
O9 K2 C12 94.2(3) . . ?
O7 K2 C25 93.7(4) . . ?
O8 K2 C25 92.0(4) . . ?
O6 K2 C25 96.3(4) . . ?
O5 K2 C25 90.1(3) . . ?
O9 K2 C25 85.9(3) . . ?
C12 K2 C25 178.6(4) . . ?
O7 K2 C13 96.1(4) . . ?
O8 K2 C13 73.4(4) . . ?
O6 K2 C13 108.6(4) . . ?
O5 K2 C13 105.0(3) . . ?
O9 K2 C13 69.2(3) . . ?
C12 K2 C13 25.1(3) . . ?
C25 K2 C13 154.9(4) . . ?
O7 K2 C26 104.4(4) . . ?
O8 K2 C26 116.6(4) . . ?
O6 K2 C26 82.6(4) . . ?
O5 K2 C26 65.5(3) . . ?
O9 K2 C26 99.4(3) . . ?
C12 K2 C26 156.6(4) . . ?
C25 K2 C26 24.6(3) . . ?
C13 K2 C26 159.5(3) . . ?
O7 K2 C11 97.7(3) . . ?
O8 K2 C11 111.2(4) . . ?
O6 K2 C11 72.1(4) . . ?
O5 K2 C11 66.7(3) . . ?
O9 K2 C11 105.7(3) . . ?
C12 K2 C11 24.4(3) . . ?
C25 K2 C11 156.7(4) . . ?
C13 K2 C11 43.2(3) . . ?
C26 K2 C11 132.2(4) . . ?
O7 K2 C24 105.6(3) . . ?
O8 K2 C24 80.9(4) . . ?
O6 K2 C24 120.2(4) . . ?
O5 K2 C24 101.4(3) . . ?
O9 K2 C24 62.0(3) . . ?
C12 K2 C24 156.2(4) . . ?
C25 K2 C24 23.9(3) . . ?
C13 K2 C24 131.2(3) . . ?
C26 K2 C24 41.9(4) . . ?
C11 K2 C24 156.7(3) . . ?
O7 K2 C14 120.0(3) . . ?
O8 K2 C14 85.7(3) . . ?
O6 K2 C14 120.7(4) . . ?
O5 K2 C14 93.3(3) . . ?
O9 K2 C14 57.1(3) . . ?
C12 K2 C14 42.5(3) . . ?
C25 K2 C14 138.2(3) . . ?
C13 K2 C14 24.1(3) . . ?
C26 K2 C14 135.5(3) . . ?
C11 K2 C14 48.6(3) . . ?
C24 K2 C14 115.8(3) . . ?
Cu1 I1 Cu2 63.30(6) . . ?
Cu1 I1 Cu7 58.26(5) . 5_576 ?
Cu2 I1 Cu7 65.97(6) . 5_576 ?
Cu7 I2 Cu2 69.71(6) 5_576 . ?
Cu3 I3 Cu2 62.19(6) . . ?
Cu3 I3 Cu1 102.94(7) . . ?
Cu2 I3 Cu1 61.99(6) . . ?
Cu3 I3 Cu4 55.76(10) . . ?
Cu2 I3 Cu4 115.76(10) . . ?
Cu1 I3 Cu4 144.98(10) . . ?
Cu3 I4 Cu2 63.19(6) . . ?
Cu3 I5 Cu5 58.95(11) . . ?
Cu3 I5 Cu4 57.58(10) . . ?
Cu5 I5 Cu4 78.29(14) . . ?
I6 I6 Cu6 139.4(7) 5_566 . ?
I6 I6 Cu4 108.2(7) 5_566 5_566 ?
Cu6 I6 Cu4 59.78(14) . 5_566 ?
I6 I6 Cu5 112.8(6) 5_566 . ?
Cu6 I6 Cu5 58.16(13) . . ?
Cu4 I6 Cu5 117.42(16) 5_566 . ?
I6 I6 Cu4 59.3(6) 5_566 . ?
Cu6 I6 Cu4 128.98(17) . . ?
Cu4 I6 Cu4 167.43(10) 5_566 . ?
Cu5 I6 Cu4 70.86(14) . . ?
I6 I6 Cu5 55.3(6) 5_566 5_566 ?
Cu6 I6 Cu5 129.84(17) . 5_566 ?
Cu4 I6 Cu5 70.10(14) 5_566 5_566 ?
Cu5 I6 Cu5 168.05(10) . 5_566 ?
Cu4 I6 Cu5 100.22(12) . 5_566 ?
Cu6 I7 Cu5 60.72(13) . . ?
Cu6 I8 Cu4 62.16(13) . 5_566 ?
Cu7 I9 Cu1 116.02(7) . . ?
Cu7 I9 Cu7 76.23(7) . 5_576 ?
Cu1 I9 Cu7 58.83(5) . 5_576 ?
C5 S1 C4 102.2(8) . . ?
C5 S1 Cu1 108.6(6) . . ?
C4 S1 Cu1 104.7(5) . . ?
C5 S1 K1 91.4(6) . . ?
C4 S1 K1 106.3(5) . . ?
Cu1 S1 K1 138.22(15) . . ?
C28 O1 C1 111.6(9) . . ?
C28 O1 K1 124.5(6) . . ?
C1 O1 K1 123.5(7) . . ?
C2 O2 C3 115.7(12) . . ?
C2 O2 K1 107.8(9) . . ?
C3 O2 K1 122.0(7) . . ?
C7 O3 C6 111.2(10) . . ?
C7 O3 K1 110.7(7) . . ?
C6 O3 K1 126.5(7) . . ?
C9 O4 C8 113.1(9) . . ?
C9 O4 K1 126.3(7) . . ?
C8 O4 K1 118.8(7) . . ?
C35 O5 C37 116.0(10) . . ?
C35 O5 K2 125.6(7) . . ?
C37 O5 K2 118.0(8) . . ?
C38 O6 C39 118.3(13) . . ?
C38 O6 K2 118.5(9) . . ?
C39 O6 K2 115.8(10) . . ?
C40 O7 C41 109.1(12) . . ?
C40 O7 K2 115.1(9) . . ?
C41 O7 K2 117.0(10) . . ?
C42 O8 C43 115.5(14) . . ?
C42 O8 K2 118.1(9) . . ?
C43 O8 K2 115.5(8) . . ?
C21 O9 C44 112.4(10) . . ?
C21 O9 K2 128.4(7) . . ?
C44 O9 K2 118.8(7) . . ?
O1 C1 C2 107.8(12) . . ?
O2 C2 C1 112.9(14) . . ?
O2 C2 K1 50.4(7) . . ?
C1 C2 K1 83.8(8) . . ?
O2 C3 C4 113.2(13) . . ?
C3 C4 S1 113.3(11) . . ?
C6 C5 S1 110.4(12) . . ?
O3 C6 C5 107.9(12) . . ?
O3 C7 C8 110.2(10) . . ?
O3 C7 K1 47.0(5) . . ?
C8 C7 K1 81.4(7) . . ?
O4 C8 C7 108.5(10) . . ?
O4 C9 C14 119.5(11) . . ?
O4 C9 C10 119.9(11) . . ?
C14 C9 C10 120.5(11) . . ?
C11 C10 C9 118.5(12) . . ?
C11 C10 C36 119.2(11) . . ?
C9 C10 C36 122.2(10) . . ?
C11 C10 K2 68.6(7) . . ?
C9 C10 K2 83.4(7) . . ?
C36 C10 K2 120.2(7) . . ?
C12 C11 C10 120.7(12) . . ?
C12 C11 K2 72.5(7) . . ?
C10 C11 K2 87.9(7) . . ?
C11 C12 C13 120.9(12) . . ?
C11 C12 K2 83.0(7) . . ?
C13 C12 K2 80.1(7) . . ?
C12 C13 C14 119.7(12) . . ?
C12 C13 K2 74.9(7) . . ?
C14 C13 K2 88.5(7) . . ?
C9 C14 C13 119.4(12) . . ?
C9 C14 C15 120.7(11) . . ?
C13 C14 C15 119.9(11) . . ?
C9 C14 K2 85.6(7) . . ?
C13 C14 K2 67.5(7) . . ?
C15 C14 K2 118.8(8) . . ?
C16 C15 C14 115.6(10) . . ?
C17 C16 C21 116.0(12) . . ?
C17 C16 C15 120.9(11) . . ?
C21 C16 C15 123.1(11) . . ?
C18 C17 C16 120.8(12) . . ?
C18 C17 K1 72.8(7) . . ?
C16 C17 K1 86.2(7) . . ?
C19 C18 C17 121.6(13) . . ?
C19 C18 K1 76.3(7) . . ?
C17 C18 K1 83.7(7) . . ?
C18 C19 C20 119.8(13) . . ?
C18 C19 K1 79.6(7) . . ?
C20 C19 K1 87.0(8) . . ?
C19 C20 C21 118.3(12) . . ?
C19 C20 C22 120.3(12) . . ?
C21 C20 C22 121.4(11) . . ?
C19 C20 K1 69.6(8) . . ?
C21 C20 K1 86.3(8) . . ?
C22 C20 K1 114.2(9) . . ?
C20 C21 O9 120.0(11) . . ?
C20 C21 C16 122.9(11) . . ?
O9 C21 C16 117.1(11) . . ?
C23 C22 C20 115.1(11) . . ?
C24 C23 C28 116.6(12) . . ?
C24 C23 C22 121.2(12) . . ?
C28 C23 C22 122.0(12) . . ?
C25 C24 C23 122.1(13) . . ?
C25 C24 K2 70.5(8) . . ?
C23 C24 K2 91.1(7) . . ?
C26 C25 C24 119.8(13) . . ?
C26 C25 K2 79.6(8) . . ?
C24 C25 K2 85.7(8) . . ?
C25 C26 C27 120.7(13) . . ?
C25 C26 K2 75.9(8) . . ?
C27 C26 K2 93.8(7) . . ?
C28 C27 C26 115.7(12) . . ?
C28 C27 C29 125.0(11) . . ?
C26 C27 C29 119.3(12) . . ?
C23 C28 C27 124.5(12) . . ?
C23 C28 O1 117.3(11) . . ?
C27 C28 O1 118.0(11) . . ?
C30 C29 C27 113.5(10) . . ?
C31 C30 C35 118.5(12) . . ?
C31 C30 C29 121.4(12) . . ?
C35 C30 C29 120.0(12) . . ?
C31 C30 K1 70.4(8) . . ?
C35 C30 K1 83.1(8) . . ?
C29 C30 K1 118.4(8) . . ?
C32 C31 C30 122.5(14) . . ?
C32 C31 K1 73.3(9) . . ?
C30 C31 K1 86.0(9) . . ?
C31 C32 C33 117.6(14) . . ?
C31 C32 K1 81.8(9) . . ?
C33 C32 K1 78.8(8) . . ?
C34 C33 C32 123.2(13) . . ?
C34 C33 K1 87.6(8) . . ?
C32 C33 K1 75.7(8) . . ?
C33 C34 C35 118.0(12) . . ?
C33 C34 C36 121.6(12) . . ?
C35 C34 C36 120.3(11) . . ?
C33 C34 K1 68.8(7) . . ?
C35 C34 K1 84.1(7) . . ?
C36 C34 K1 117.9(8) . . ?
O5 C35 C30 119.7(11) . . ?
O5 C35 C34 120.3(11) . . ?
C30 C35 C34 119.9(12) . . ?
C10 C36 C34 114.9(9) . . ?
C38 C37 O5 116.0(13) . . ?
O6 C38 C37 118.9(15) . . ?
O6 C39 C40 112.5(14) . . ?
O7 C40 C39 107.4(14) . . ?
O7 C41 C42 106.3(14) . . ?
O8 C42 C41 110.5(17) . . ?
C44 C43 O8 117.0(14) . . ?
C43 C44 O9 114.7(12) . . ?
N1 C45 C46 178(3) . . ?
N2 C47 C48 180.000(13) . . ?
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 S1 2.318(4) . ?
Cu1 I1 2.6307(19) . ?
Cu1 Cu7 2.634(2) 5_576 ?
Cu1 I9 2.6446(19) . ?
Cu1 I3 2.722(2) . ?
Cu1 Cu2 2.801(2) . ?
Cu2 I2 2.626(2) . ?
Cu2 I4 2.695(2) . ?
Cu2 I1 2.706(2) . ?
Cu2 I3 2.719(2) . ?
Cu2 Cu3 2.738(3) . ?
Cu2 Cu7 2.984(3) 5_576 ?
Cu3 Cu5 2.517(4) . ?
Cu3 I4 2.525(2) . ?
Cu3 Cu4 2.544(5) . ?
Cu3 I5 2.555(2) . ?
Cu3 I3 2.579(2) . ?
Cu4 I8 2.600(5) 5_566 ?
Cu4 Cu6 2.643(5) 5_566 ?
Cu4 I5 2.718(4) . ?
Cu4 I6 2.718(6) 5_566 ?
Cu4 I3 2.838(5) . ?
Cu4 I6 3.005(6) . ?
Cu5 I5 2.559(4) . ?
Cu5 I7 2.581(4) . ?
Cu5 Cu6 2.585(5) . ?
Cu5 I6 2.733(5) . ?
Cu5 I6 3.066(5) 5_566 ?
Cu6 I8 2.518(4) . ?
Cu6 I7 2.534(4) . ?
Cu6 I6 2.580(5) . ?
Cu6 Cu4 2.643(5) 5_566 ?
Cu7 I2 2.595(2) 5_576 ?
Cu7 Cu1 2.634(2) 5_576 ?
Cu7 I9 2.6434(19) . ?
Cu7 I9 2.717(2) 5_576 ?
Cu7 I1 2.774(2) 5_576 ?
Cu7 Cu2 2.984(3) 5_576 ?
K1 O1 2.657(9) . ?
K1 O4 2.705(8) . ?
K1 O3 2.768(9) . ?
K1 O2 2.858(10) . ?
K1 C32 3.149(14) . ?
K1 C33 3.187(14) . ?
K1 S1 3.193(4) . ?
K1 C31 3.254(16) . ?
K1 C19 3.261(13) . ?
K1 C18 3.301(12) . ?
K1 C34 3.415(12) . ?
K1 C17 3.435(12) . ?
K2 O7 2.744(11) . ?
K2 O8 2.767(11) . ?
K2 O6 2.790(11) . ?
K2 O5 2.810(9) . ?
K2 O9 2.822(9) . ?
K2 C12 3.160(12) . ?
K2 C25 3.203(14) . ?
K2 C13 3.225(12) . ?
K2 C26 3.249(12) . ?
K2 C11 3.289(12) . ?
K2 C24 3.389(13) . ?
K2 C14 3.490(12) . ?
I1 Cu7 2.774(2) 5_576 ?
I2 Cu7 2.595(2) 5_576 ?
I6 I6 0.689(4) 5_566 ?
I6 Cu4 2.718(6) 5_566 ?
I6 Cu5 3.066(5) 5_566 ?
I8 Cu4 2.600(5) 5_566 ?
I9 Cu7 2.717(2) 5_576 ?
S1 C5 1.782(19) . ?
S1 C4 1.829(19) . ?
O1 C28 1.430(14) . ?
O1 C1 1.473(15) . ?
O2 C2 1.378(18) . ?
O2 C3 1.444(16) . ?
O3 C7 1.434(15) . ?
O3 C6 1.444(14) . ?
O4 C9 1.369(14) . ?
O4 C8 1.448(14) . ?
O5 C35 1.396(15) . ?
O5 C37 1.415(15) . ?
O6 C38 1.306(18) . ?
O6 C39 1.379(19) . ?
O7 C40 1.431(19) . ?
O7 C41 1.446(19) . ?
O8 C42 1.380(19) . ?
O8 C43 1.43(2) . ?
O9 C21 1.403(13) . ?
O9 C44 1.421(15) . ?
C1 C2 1.49(2) . ?
C3 C4 1.49(2) . ?
C5 C6 1.53(2) . ?
C7 C8 1.504(18) . ?
C9 C14 1.379(18) . ?
C9 C10 1.424(17) . ?
C10 C11 1.407(16) . ?
C10 C36 1.508(17) . ?
C11 C12 1.371(19) . ?
C12 C13 1.387(19) . ?
C13 C14 1.423(17) . ?
C14 C15 1.521(17) . ?
C15 C16 1.509(17) . ?
C16 C17 1.386(17) . ?
C16 C21 1.417(16) . ?
C17 C18 1.379(18) . ?
C18 C19 1.369(18) . ?
C19 C20 1.381(18) . ?
C20 C21 1.382(18) . ?
C20 C22 1.534(18) . ?
C22 C23 1.510(19) . ?
C23 C24 1.377(17) . ?
C23 C28 1.380(18) . ?
C24 C25 1.37(2) . ?
C25 C26 1.373(19) . ?
C26 C27 1.424(17) . ?
C27 C28 1.385(18) . ?
C27 C29 1.535(18) . ?
C29 C30 1.526(17) . ?
C30 C31 1.385(19) . ?
C30 C35 1.410(18) . ?
C31 C32 1.38(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.367(19) . ?
C34 C35 1.425(17) . ?
C34 C36 1.560(18) . ?
C37 C38 1.39(2) . ?
C39 C40 1.50(2) . ?
C41 C42 1.50(2) . ?
C43 C44 1.41(2) . ?
N1 C45 1.30(3) . ?
C45 C46 1.433(9) . ?
N2 C47 1.30(3) . ?
C47 C48 1.447(9) . ?
