#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312642.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_4312642
loop_
_publ_author_name
'Dong Mok Shin'
'In Su Lee'
'Dahye Cho'
'Young Keun Chung'
_publ_section_title
;
 Three Topological Isomeric Coordination Polymer Networks from the
 Assembly of a Rigid Linear Spacer and a Square Planar Metal Node:
 Structures, Isomerism Control, and Solid-to-Solid Transformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7722
_journal_page_last               7724
_journal_paper_doi               10.1021/ic035111o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C42 H36 Co1.5 N9 S3'
_chemical_formula_weight         851.37
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4899(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5758(6)
_cell_length_b                   19.3887(6)
_cell_length_c                   27.3461(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.52
_cell_volume                     9843.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20267
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8770
_exptl_crystal_colour            scarlet
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3418
_reflns_number_gt                5818
_reflns_number_total             11221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035111osi20030922_044218_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C42 H36 Co1.50 N9 S3'
_cod_database_code               4312642
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
Co1 Co 0.0000 0.38133(5) 0.2500 0.0563(4) Uani 1 2 d S . .
Co2 Co -0.15186(4) 0.97994(4) 0.08221(3) 0.0555(3) Uani 1 1 d . . .
S1 S -0.1332(2) 0.3542(2) 0.07184(13) 0.1611(14) Uani 1 1 d . . .
S2 S 0.0263(2) 1.1537(2) 0.1333(3) 0.249(3) Uani 1 1 d . . .
S3 S -0.2893(10) 0.7774(7) 0.0615(6) 0.118(8) Uani 0.169(11) 1 d P A 1
S3' S -0.3574(11) 0.8371(13) 0.0663(8) 0.701(14) Uani 0.831(11) 1 d PD A 2
N1 N 0.0747(3) 0.4651(2) 0.2470(3) 0.0706(15) Uani 1 1 d . . .
N2 N 0.0779(3) 0.3014(3) 0.2477(2) 0.0664(13) Uani 1 1 d . . .
N3 N -0.0403(3) 0.3794(3) 0.1705(3) 0.0761(15) Uani 1 1 d . . .
N4 N -0.2259(3) 1.0680(3) 0.07852(17) 0.0618(13) Uani 1 1 d . . .
N5 N -0.0780(3) 0.8927(3) 0.08598(19) 0.0640(13) Uani 1 1 d . . .
N6 N -0.1489(3) 0.9658(3) 0.16321(17) 0.0680(14) Uani 1 1 d . . .
N7 N -0.1575(3) 1.0027(3) 0.00266(18) 0.0724(15) Uani 1 1 d . . .
N8 N -0.0648(3) 1.0429(4) 0.1054(2) 0.0714(14) Uani 1 1 d . . .
N9 N -0.2374(3) 0.9125(3) 0.0573(2) 0.0782(15) Uani 1 1 d . A .
C1 C 0.0977(6) 0.5071(4) 0.2897(5) 0.121(3) Uani 1 1 d . . .
H1 H 0.0791 0.5001 0.3167 0.146 Uiso 1 1 calc R . .
C2 C 0.1469(7) 0.5585(5) 0.2940(6) 0.154(5) Uani 1 1 d D . .
H2 H 0.1619 0.5847 0.3240 0.184 Uiso 1 1 calc R . .
C3 C 0.1752(5) 0.5724(5) 0.2534(7) 0.154(6) Uani 1 1 d D . .
C4 C 0.1454(6) 0.5334(5) 0.2092(5) 0.130(4) Uani 1 1 d D . .
H4 H 0.1566 0.5426 0.1793 0.156 Uiso 1 1 calc R . .
C5 C 0.0987(4) 0.4806(4) 0.2104(4) 0.101(3) Uani 1 1 d . . .
H5 H 0.0830 0.4533 0.1810 0.121 Uiso 1 1 calc R . .
C6 C 0.2337(8) 0.6201(7) 0.2725(9) 0.40(2) Uani 1 1 d D . .
C7 C 0.2765(8) 0.6436(9) 0.3267(9) 0.303(17) Uani 1 1 d D . .
H7A H 0.3246 0.6555 0.3277 0.454 Uiso 1 1 calc R . .
H7B H 0.2783 0.6071 0.3507 0.454 Uiso 1 1 calc R . .
H7C H 0.2537 0.6833 0.3357 0.454 Uiso 1 1 calc R . .
C8 C 0.1005(4) 0.2532(3) 0.2838(3) 0.090(2) Uani 1 1 d . . .
H8 H 0.0788 0.2507 0.3095 0.108 Uiso 1 1 calc R . .
C9 C 0.1541(5) 0.2070(4) 0.2852(4) 0.115(3) Uani 1 1 d D . .
H9 H 0.1694 0.1758 0.3124 0.138 Uiso 1 1 calc R . .
C11 C 0.1617(4) 0.2542(5) 0.2107(4) 0.109(3) Uani 1 1 d . . .
H11 H 0.1814 0.2568 0.1839 0.131 Uiso 1 1 calc R . .
C10 C 0.1858(4) 0.2065(4) 0.2459(5) 0.123(4) Uani 1 1 d D . .
C12 C 0.1092(4) 0.3005(4) 0.2113(3) 0.089(2) Uani 1 1 d . . .
H12 H 0.0949 0.3328 0.1849 0.107 Uiso 1 1 calc R . .
C13 C 0.2418(6) 0.1520(6) 0.2531(7) 0.171(6) Uani 1 1 d D . .
H13 H 0.2625 0.1408 0.2877 0.205 Uiso 1 1 calc R . .
C14 C -0.2112(4) 1.1322(4) 0.0705(2) 0.0703(17) Uani 1 1 d . . .
H14 H -0.1659 1.1402 0.0674 0.084 Uiso 1 1 calc R . .
C15 C -0.2539(4) 1.1881(4) 0.0662(3) 0.0760(18) Uani 1 1 d . . .
H15 H -0.2380 1.2316 0.0604 0.091 Uiso 1 1 calc R . .
C16 C -0.3219(4) 1.1791(3) 0.0706(3) 0.0733(17) Uani 1 1 d . . .
C17 C -0.3399(5) 1.1114(4) 0.0778(4) 0.097(3) Uani 1 1 d . . .
H17 H -0.3852 1.1015 0.0802 0.116 Uiso 1 1 calc R . .
C18 C -0.2915(4) 1.0591(4) 0.0816(3) 0.085(2) Uani 1 1 d . . .
H18 H -0.3056 1.0146 0.0866 0.102 Uiso 1 1 calc R . .
C19 C -0.3747(4) 1.2379(4) 0.0627(3) 0.083(2) Uani 1 1 d D . .
C20 C -0.3710(5) 1.2921(4) 0.0254(4) 0.113(3) Uani 1 1 d D . .
H20A H -0.3994 1.3311 0.0288 0.170 Uiso 1 1 calc R . .
H20B H -0.3894 1.2742 -0.0090 0.170 Uiso 1 1 calc R . .
H20C H -0.3218 1.3061 0.0322 0.170 Uiso 1 1 calc R . .
C21 C -0.0205(4) 0.8831(4) 0.1272(3) 0.0800(19) Uani 1 1 d . . .
H21 H -0.0150 0.9115 0.1556 0.096 Uiso 1 1 calc R . .
C22 C 0.0315(4) 0.8338(4) 0.1305(3) 0.087(2) Uani 1 1 d . . .
H22 H 0.0699 0.8284 0.1607 0.105 Uiso 1 1 calc R . .
C23 C 0.0254(4) 0.7923(4) 0.0879(3) 0.085(2) Uani 1 1 d D . .
C24 C -0.0330(6) 0.8044(6) 0.0450(4) 0.128(4) Uani 1 1 d . . .
H24 H -0.0390 0.7778 0.0156 0.154 Uiso 1 1 calc R . .
C25 C -0.0813(5) 0.8535(5) 0.0443(4) 0.119(3) Uani 1 1 d . . .
H25 H -0.1188 0.8611 0.0139 0.143 Uiso 1 1 calc R . .
C26 C 0.0814(4) 0.7395(4) 0.0908(4) 0.099(3) Uani 1 1 d D . .
H26 H 0.0862 0.7043 0.1147 0.119 Uiso 1 1 calc R . .
C27 C -0.1009(4) 1.0056(5) -0.0127(3) 0.095(2) Uani 1 1 d . . .
H27 H -0.0558 0.9990 0.0115 0.114 Uiso 1 1 calc R . .
C28 C -0.1051(6) 1.0180(6) -0.0637(3) 0.117(3) Uani 1 1 d . . .
H28 H -0.0631 1.0183 -0.0727 0.140 Uiso 1 1 calc R . .
C29 C -0.1697(6) 1.0298(6) -0.1007(2) 0.131(4) Uani 1 1 d D . .
C30 C -0.2272(6) 1.0257(6) -0.0847(3) 0.124(4) Uani 1 1 d . . .
H30 H -0.2728 1.0308 -0.1086 0.149 Uiso 1 1 calc R . .
C31 C -0.2213(4) 1.0141(5) -0.0338(2) 0.097(3) Uani 1 1 d . . .
H31 H -0.2629 1.0141 -0.0243 0.117 Uiso 1 1 calc R . .
C32 C -0.1828(9) 1.0532(10) -0.1546(3) 0.438(7) Uani 1 1 d D . .
C33 C -0.2354(5) 1.1167(5) -0.1810(3) 0.100(3) Uani 1 1 d D . .
H33A H -0.2214 1.1347 -0.2091 0.150 Uiso 1 1 calc R . .
H33B H -0.2317 1.1523 -0.1559 0.150 Uiso 1 1 calc R . .
H33C H -0.2842 1.1006 -0.1937 0.150 Uiso 1 1 calc R . .
C34 C -0.1165(5) 1.0103(5) 0.1996(3) 0.101(3) Uani 1 1 d . . .
H34 H -0.0890 1.0454 0.1921 0.121 Uiso 1 1 calc R . .
C35 C -0.1224(6) 1.0064(6) 0.2493(3) 0.114(3) Uani 1 1 d . . .
H35 H -0.0984 1.0394 0.2733 0.136 Uiso 1 1 calc R . .
C36 C -0.1595(5) 0.9592(5) 0.2641(3) 0.104(3) Uani 1 1 d D . .
C38 C -0.1856(6) 0.9170(6) 0.1763(3) 0.127(4) Uani 1 1 d . . .
H38 H -0.2093 0.8843 0.1519 0.153 Uiso 1 1 calc R . .
C37 C -0.1903(8) 0.9126(7) 0.2266(4) 0.158(5) Uani 1 1 d . . .
H37 H -0.2158 0.8761 0.2345 0.189 Uiso 1 1 calc R . .
C39 C -0.1631(8) 0.9621(7) 0.3178(4) 0.171(7) Uani 1 1 d D . .
H39 H -0.1293 0.9955 0.3338 0.205 Uiso 1 1 calc R . .
C01 C -0.0777(4) 0.3685(4) 0.1294(4) 0.088(2) Uani 1 1 d . . .
C02 C -0.0270(4) 1.0888(4) 0.1163(3) 0.081(2) Uani 1 1 d . . .
C03 C -0.2810(12) 0.8704(10) 0.0581(6) 0.261(12) Uani 1 1 d 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
N3 Co1 N3 177.9(3) 2 . ?
N3 Co1 N2 89.7(2) 2 2 ?
N3 Co1 N2 88.9(2) . 2 ?
N3 Co1 N2 88.9(2) 2 . ?
N3 Co1 N2 89.7(2) . . ?
N2 Co1 N2 89.9(3) 2 . ?
N3 Co1 N1 90.6(2) 2 2 ?
N3 Co1 N1 90.9(2) . 2 ?
N2 Co1 N1 92.53(18) 2 2 ?
N2 Co1 N1 177.55(17) . 2 ?
N3 Co1 N1 90.9(2) 2 . ?
N3 Co1 N1 90.6(2) . . ?
N2 Co1 N1 177.55(17) 2 . ?
N2 Co1 N1 92.53(18) . . ?
N1 Co1 N1 85.1(3) 2 . ?
N8 Co2 N9 177.2(2) . . ?
N8 Co2 N7 87.8(2) . . ?
N9 Co2 N7 91.1(2) . . ?
N8 Co2 N5 88.5(2) . . ?
N9 Co2 N5 88.9(2) . . ?
N7 Co2 N5 91.51(19) . . ?
N8 Co2 N6 90.5(2) . . ?
N9 Co2 N6 90.8(2) . . ?
N7 Co2 N6 175.3(2) . . ?
N5 Co2 N6 92.83(18) . . ?
N8 Co2 N4 91.3(2) . . ?
N9 Co2 N4 91.3(2) . . ?
N7 Co2 N4 88.49(18) . . ?
N5 Co2 N4 179.8(2) . . ?
N6 Co2 N4 87.16(16) . . ?
C5 N1 C1 115.1(7) . . ?
C5 N1 Co1 128.3(6) . . ?
C1 N1 Co1 116.5(6) . . ?
C12 N2 C8 115.1(6) . . ?
C12 N2 Co1 121.6(5) . . ?
C8 N2 Co1 123.2(5) . . ?
C01 N3 Co1 160.9(6) . . ?
C14 N4 C18 113.7(5) . . ?
C14 N4 Co2 124.2(4) . . ?
C18 N4 Co2 122.0(4) . . ?
C21 N5 C25 116.0(6) . . ?
C21 N5 Co2 120.8(4) . . ?
C25 N5 Co2 122.3(5) . . ?
C38 N6 C34 116.3(6) . . ?
C38 N6 Co2 121.5(5) . . ?
C34 N6 Co2 121.8(5) . . ?
C27 N7 C31 115.9(6) . . ?
C27 N7 Co2 123.3(5) . . ?
C31 N7 Co2 120.8(4) . . ?
C02 N8 Co2 165.3(6) . . ?
C03 N9 Co2 160.6(9) . . ?
C2 C1 N1 122.4(11) . . ?
C1 C2 C3 121.0(11) . . ?
C4 C3 C2 114.6(8) . . ?
C4 C3 C6 137.3(14) . . ?
C2 C3 C6 107.7(14) . . ?
C5 C4 C3 118.8(10) . . ?
N1 C5 C4 127.5(10) . . ?
C13 C6 C3 124.4(19) 4 . ?
C13 C6 C7 102.9(12) 4 . ?
C3 C6 C7 132.6(14) . . ?
N2 C8 C9 123.5(8) . . ?
C8 C9 C10 120.2(9) . . ?
C10 C11 C12 123.4(9) . . ?
C11 C10 C9 114.6(7) . . ?
C11 C10 C13 132.5(13) . . ?
C9 C10 C13 112.9(12) . . ?
N2 C12 C11 123.2(8) . . ?
C6 C13 C10 137.3(17) 4_545 . ?
N4 C14 C15 127.9(6) . . ?
C14 C15 C16 118.5(6) . . ?
C15 C16 C17 115.1(6) . . ?
C15 C16 C19 121.8(6) . . ?
C17 C16 C19 122.8(6) . . ?
C18 C17 C16 120.7(7) . . ?
N4 C18 C17 124.1(7) . . ?
C26 C19 C20 124.5(7) 3_455 . ?
C26 C19 C16 118.6(6) 3_455 . ?
C20 C19 C16 116.9(6) . . ?
N5 C21 C22 124.1(7) . . ?
C21 C22 C23 118.8(7) . . ?
C24 C23 C22 116.3(6) . . ?
C24 C23 C26 124.4(7) . . ?
C22 C23 C26 119.2(7) . . ?
C25 C24 C23 121.8(8) . . ?
C24 C25 N5 122.8(9) . . ?
C19 C26 C23 126.2(8) 3_545 . ?
N7 C27 C28 123.0(8) . . ?
C29 C28 C27 121.2(8) . . ?
C30 C29 C28 115.2(7) . . ?
C30 C29 C32 116.5(10) . . ?
C28 C29 C32 128.0(10) . . ?
C29 C30 C31 122.2(8) . . ?
N7 C31 C30 122.4(7) . . ?
C39 C32 C29 132(2) 6_575 . ?
C39 C32 C33 103.4(13) 6_575 . ?
C29 C32 C33 124.2(13) . . ?
N6 C34 C35 121.9(9) . . ?
C36 C35 C34 124.2(9) . . ?
C35 C36 C37 113.0(7) . . ?
C35 C36 C39 118.8(11) . . ?
C37 C36 C39 128.3(11) . . ?
N6 C38 C37 121.6(10) . . ?
C36 C37 C38 123.1(10) . . ?
C32 C39 C36 152(2) 6_576 . ?
N3 C01 S1 177.9(8) . . ?
N8 C02 S2 178.4(8) . . ?
N9 C03 S3' 158(2) . . ?
N9 C03 S3 140(2) . . ?
S3' C03 S3 61.4(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
Co1 N3 2.065(7) 2 ?
Co1 N3 2.065(7) . ?
Co1 N2 2.189(5) 2 ?
Co1 N2 2.189(5) . ?
Co1 N1 2.204(5) 2 ?
Co1 N1 2.204(5) . ?
Co2 N8 2.029(7) . ?
Co2 N9 2.062(7) . ?
Co2 N7 2.188(5) . ?
Co2 N5 2.207(5) . ?
Co2 N6 2.214(4) . ?
Co2 N4 2.221(5) . ?
S1 C01 1.628(9) . ?
S2 C02 1.607(10) . ?
S3 C03 1.82(2) . ?
S3' C03 1.707(17) . ?
N1 C5 1.269(11) . ?
N1 C1 1.377(11) . ?
N2 C12 1.325(9) . ?
N2 C8 1.329(9) . ?
N3 C01 1.149(10) . ?
N4 C14 1.312(8) . ?
N4 C18 1.325(8) . ?
N5 C21 1.330(9) . ?
N5 C25 1.354(9) . ?
N6 C38 1.305(10) . ?
N6 C34 1.318(10) . ?
N7 C27 1.304(9) . ?
N7 C31 1.347(9) . ?
N8 C02 1.133(10) . ?
N9 C03 1.188(16) . ?
C1 C2 1.364(12) . ?
C2 C3 1.415(19) . ?
C3 C4 1.390(17) . ?
C3 C6 1.434(13) . ?
C4 C5 1.379(12) . ?
C6 C13 1.147(14) 4 ?
C6 C7 1.522(17) . ?
C8 C9 1.371(10) . ?
C9 C10 1.402(15) . ?
C11 C10 1.309(15) . ?
C11 C12 1.368(10) . ?
C10 C13 1.491(12) . ?
C13 C6 1.147(14) 4_545 ?
C14 C15 1.350(9) . ?
C15 C16 1.386(9) . ?
C16 C17 1.390(10) . ?
C16 C19 1.507(9) . ?
C17 C18 1.368(9) . ?
C19 C26 1.321(10) 3_455 ?
C19 C20 1.484(9) . ?
C21 C22 1.378(9) . ?
C22 C23 1.391(11) . ?
C23 C24 1.373(12) . ?
C23 C26 1.483(9) . ?
C24 C25 1.339(12) . ?
C26 C19 1.321(10) 3_545 ?
C27 C28 1.391(10) . ?
C28 C29 1.366(14) . ?
C29 C30 1.334(13) . ?
C29 C32 1.482(10) . ?
C30 C31 1.377(10) . ?
C32 C39 0.997(17) 6_575 ?
C32 C33 1.620(18) . ?
C34 C35 1.401(10) . ?
C35 C36 1.310(14) . ?
C36 C37 1.354(16) . ?
C36 C39 1.495(10) . ?
C38 C37 1.411(12) . ?
C39 C32 0.997(17) 6_576 ?
