#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178384 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020672.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_4020672
loop_
_publ_author_name
'Teh-Chang Chou'
'Ching-Lun Hwa'
'Jin-Ju Lin'
'Kung-Ching Liao'
'Jui-Chang Tseng'
_publ_section_title
;
 Bicyclo[2.2.2]octene-Based "Crab-like" Molecules:
 Synthesis, Complexation, Luminescence Properties,
 and Solid-State Structures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9717
_journal_page_last               9726
_journal_paper_doi               10.1021/jo051006f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C42 H40 Ag N3 O7'
_chemical_formula_weight         806.64
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 113.243(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.275(2)
_cell_length_b                   6.5897(7)
_cell_length_c                   28.606(2)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     3511.7(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40158
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                4588
_reflns_number_total             8540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051006fsi20050810_111007.cif
_cod_data_source_block           compound35
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4020672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ag1 Ag 0.09647(2) 1.02426(8) 0.027812(16) 0.0892(2) Uani 1 1 d . . .
N1 N 0.1120(2) 1.0066(6) -0.04251(15) 0.0615(11) Uani 1 1 d . . .
N2 N 0.0868(2) 1.0174(6) 0.10041(15) 0.0606(10) Uani 1 1 d . . .
N3 N 0.0216(16) 0.523(15) 0.0059(14) 0.36(4) Uani 0.50 1 d P . .
N4 N 0.0000 0.4815(12) 0.2500 0.0720(18) Uani 1 2 d S . .
O1 O 0.26582(13) 0.6410(4) -0.06854(9) 0.0426(6) Uani 1 1 d . . .
O2 O 0.47699(12) 0.4952(3) 0.16125(9) 0.0326(6) Uani 1 1 d . . .
O3 O 0.24600(12) -0.0407(3) 0.08226(9) 0.0329(6) Uani 1 1 d . . .
O4 O 0.21413(13) 0.6631(4) 0.22760(9) 0.0419(6) Uani 1 1 d . . .
O5 O -0.0012(8) 0.3377(15) -0.0121(6) 0.119(5) Uani 0.50 1 d P . .
O6 O 0.0711(13) 0.5062(16) 0.0186(5) 0.399(17) Uani 1 1 d . . .
O7 O 0.0000 0.6642(16) 0.2500 0.167(3) Uani 1 2 d S . .
O8 O 0.0474(3) 0.4068(13) 0.2817(3) 0.194(4) Uani 1 1 d . . .
C1 C 0.0879(2) 1.1505(7) -0.07832(19) 0.0623(13) Uani 1 1 d . . .
H1 H 0.0652 1.2635 -0.0720 0.075 Uiso 1 1 calc R . .
C2 C 0.0952(2) 1.1391(8) -0.12366(18) 0.0645(13) Uani 1 1 d . . .
H2 H 0.0774 1.2416 -0.1477 0.077 Uiso 1 1 calc R . .
C3 C 0.1295(2) 0.9732(7) -0.13320(18) 0.0577(12) Uani 1 1 d . . .
H3 H 0.1347 0.9628 -0.1640 0.069 Uiso 1 1 calc R . .
C4 C 0.1559(2) 0.8232(7) -0.09727(15) 0.0495(10) Uani 1 1 d . . .
C5 C 0.1448(2) 0.8467(7) -0.05268(16) 0.0534(11) Uani 1 1 d . . .
H5 H 0.1612 0.7447 -0.0283 0.064 Uiso 1 1 calc R . .
C6 C 0.1942(2) 0.6420(8) -0.10528(18) 0.0649(13) Uani 1 1 d . . .
H6A H 0.1698 0.5194 -0.1022 0.078 Uiso 1 1 calc R . .
H6B H 0.1941 0.6457 -0.1392 0.078 Uiso 1 1 calc R . .
C7 C 0.3075(2) 0.4911(6) -0.08000(13) 0.0400(9) Uani 1 1 d . . .
H7 H 0.3055 0.5101 -0.1145 0.048 Uiso 1 1 calc R . .
C8 C 0.3858(2) 0.4851(5) -0.04113(13) 0.0338(8) Uani 1 1 d . . .
H8 H 0.4136 0.6094 -0.0387 0.041 Uiso 1 1 calc R . .
C9 C 0.4097(2) 0.3034(6) -0.06179(13) 0.0439(10) Uani 1 1 d . . .
H9 H 0.4551 0.2844 -0.0620 0.053 Uiso 1 1 calc R . .
C10 C 0.3553(2) 0.1743(6) -0.07978(13) 0.0455(10) Uani 1 1 d . . .
H10 H 0.3554 0.0495 -0.0949 0.055 Uiso 1 1 calc R . .
C11 C 0.2932(2) 0.2672(6) -0.07110(12) 0.0383(9) Uani 1 1 d . . .
H11 H 0.2456 0.2154 -0.0930 0.046 Uiso 1 1 calc R . .
C12 C 0.30906(18) 0.2770(5) -0.01270(12) 0.0309(7) Uani 1 1 d . . .
H12 H 0.2674 0.3387 -0.0090 0.037 Uiso 1 1 calc R . .
C13 C 0.37225(17) 0.4298(5) 0.00768(12) 0.0274(7) Uani 1 1 d . . .
H13 H 0.3547 0.5521 0.0186 0.033 Uiso 1 1 calc R . .
C14 C 0.43351(17) 0.3364(5) 0.05587(12) 0.0288(7) Uani 1 1 d . . .
H14 H 0.4747 0.4277 0.0707 0.035 Uiso 1 1 calc R . .
C15 C 0.4542(2) 0.1324(5) 0.04206(13) 0.0363(8) Uani 1 1 d . . .
H15 H 0.5009 0.1005 0.0463 0.044 Uiso 1 1 calc R . .
C16 C 0.4010(2) 0.0040(5) 0.02365(14) 0.0389(9) Uani 1 1 d . . .
H16 H 0.4072 -0.1262 0.0135 0.047 Uiso 1 1 calc R . .
C17 C 0.32882(19) 0.0806(5) 0.01990(12) 0.0317(8) Uani 1 1 d . . .
H17 H 0.2913 -0.0233 0.0074 0.038 Uiso 1 1 calc R . .
C18 C 0.34088(17) 0.1547(5) 0.07323(11) 0.0287(7) Uani 1 1 d . . .
C19 C 0.39695(16) 0.2927(5) 0.09225(12) 0.0263(7) Uani 1 1 d . . .
C20 C 0.41735(16) 0.3706(5) 0.14129(11) 0.0243(7) Uani 1 1 d . . .
C21 C 0.4633(2) 0.7045(6) 0.15737(18) 0.0642(13) Uani 1 1 d . . .
H21A H 0.4391 0.7410 0.1222 0.096 Uiso 1 1 calc R . .
H21B H 0.5078 0.7772 0.1719 0.096 Uiso 1 1 calc R . .
H21C H 0.4336 0.7384 0.1753 0.096 Uiso 1 1 calc R . .
C22 C 0.38152(16) 0.3045(5) 0.17089(11) 0.0262(7) Uani 1 1 d . . .
C23 C 0.32546(17) 0.1655(5) 0.15171(12) 0.0280(7) Uani 1 1 d . . .
C24 C 0.30400(17) 0.0937(5) 0.10200(12) 0.0279(7) Uani 1 1 d . . .
C25 C 0.2655(2) -0.2497(6) 0.08972(15) 0.0481(10) Uani 1 1 d . . .
H25A H 0.2985 -0.2799 0.0741 0.072 Uiso 1 1 calc R . .
H25B H 0.2233 -0.3320 0.0745 0.072 Uiso 1 1 calc R . .
H25C H 0.2878 -0.2780 0.1255 0.072 Uiso 1 1 calc R . .
C26 C 0.40124(17) 0.3523(5) 0.22711(11) 0.0285(7) Uani 1 1 d . . .
H26 H 0.4426 0.4438 0.2409 0.034 Uiso 1 1 calc R . .
C27 C 0.4153(2) 0.1511(5) 0.25374(12) 0.0344(8) Uani 1 1 d . . .
H27 H 0.4581 0.1212 0.2810 0.041 Uiso 1 1 calc R . .
C28 C 0.3627(2) 0.0219(5) 0.23562(14) 0.0381(9) Uani 1 1 d . . .
H28 H 0.3653 -0.1077 0.2491 0.046 Uiso 1 1 calc R . .
C29 C 0.29679(19) 0.0968(5) 0.19099(12) 0.0338(8) Uani 1 1 d . . .
H29 H 0.2595 -0.0075 0.1778 0.041 Uiso 1 1 calc R . .
C30 C 0.26873(18) 0.2943(5) 0.20658(12) 0.0319(8) Uani 1 1 d . . .
H30 H 0.2330 0.3550 0.1757 0.038 Uiso 1 1 calc R . .
C31 C 0.33170(17) 0.4473(5) 0.22942(11) 0.0270(7) Uani 1 1 d . . .
H31 H 0.3196 0.5692 0.2081 0.032 Uiso 1 1 calc R . .
C32 C 0.3290(2) 0.5033(5) 0.28174(13) 0.0357(8) Uani 1 1 d . . .
H32 H 0.3553 0.6262 0.2979 0.043 Uiso 1 1 calc R . .
C33 C 0.3433(2) 0.3206(6) 0.31543(13) 0.0445(10) Uani 1 1 d . . .
H33 H 0.3838 0.2996 0.3451 0.053 Uiso 1 1 calc R . .
C34 C 0.2888(2) 0.1946(6) 0.29586(14) 0.0480(10) Uani 1 1 d . . .
H34 H 0.2840 0.0698 0.3094 0.058 Uiso 1 1 calc R . .
C35 C 0.2357(2) 0.2879(6) 0.24794(13) 0.0409(9) Uani 1 1 d . . .
H35 H 0.1864 0.2372 0.2364 0.049 Uiso 1 1 calc R . .
C36 C 0.2470(2) 0.5139(6) 0.26498(14) 0.0402(9) Uani 1 1 d . . .
H36 H 0.2347 0.5349 0.2945 0.048 Uiso 1 1 calc R . .
C37 C 0.1391(2) 0.6692(8) 0.2134(2) 0.0754(15) Uani 1 1 d . . .
H37A H 0.1286 0.6805 0.2436 0.091 Uiso 1 1 calc R . .
H37B H 0.1177 0.5447 0.1960 0.091 Uiso 1 1 calc R . .
C38 C 0.1078(2) 0.8470(7) 0.17921(18) 0.0538(11) Uani 1 1 d . . .
C39 C 0.1120(2) 0.8619(7) 0.13227(19) 0.0604(12) Uani 1 1 d . . .
H39 H 0.1338 0.7562 0.1222 0.073 Uiso 1 1 calc R . .
C40 C 0.0729(2) 1.0028(7) 0.19278(19) 0.0593(13) Uani 1 1 d . . .
H40 H 0.0677 0.9993 0.2237 0.071 Uiso 1 1 calc R . .
C41 C 0.0459(2) 1.1639(7) 0.15946(19) 0.0598(12) Uani 1 1 d . . .
H41 H 0.0221 1.2698 0.1677 0.072 Uiso 1 1 calc R . .
C42 C 0.0543(2) 1.1660(7) 0.11482(18) 0.0597(12) Uani 1 1 d . . .
H42 H 0.0366 1.2763 0.0932 0.072 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 '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'
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
N1 Ag1 N2 174.79(15) . . ?
N1 Ag1 Ag1 96.65(10) . 3_575 ?
N2 Ag1 Ag1 85.89(10) . 3_575 ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Ag1 120.9(3) . . ?
C1 N1 Ag1 122.1(3) . . ?
C39 N2 C42 117.1(4) . . ?
C39 N2 Ag1 121.2(3) . . ?
C42 N2 Ag1 121.6(3) . . ?
N3 N3 O6 153(10) 3_565 . ?
N3 N3 O5 88(8) 3_565 3_565 ?
O6 N3 O5 118(10) . 3_565 ?
N3 N3 O5 52(10) 3_565 . ?
O6 N3 O5 101(7) . . ?
O5 N3 O5 140(3) 3_565 . ?
N3 N3 O6 14(8) 3_565 3_565 ?
O6 N3 O6 167(9) . 3_565 ?
O5 N3 O6 74.3(11) 3_565 3_565 ?
O5 N3 O6 66(3) . 3_565 ?
O8 N4 O8 128.9(12) 2 . ?
O8 N4 O7 115.6(6) 2 . ?
O8 N4 O7 115.6(6) . . ?
C6 O1 C7 111.2(3) . . ?
C20 O2 C21 115.9(3) . . ?
C24 O3 C25 114.3(3) . . ?
C36 O4 C37 111.8(3) . . ?
N3 O5 N3 40(3) 3_565 . ?
N3 O5 O6 29(4) 3_565 3_565 ?
N3 O5 O6 68.6(10) . 3_565 ?
N3 O6 O5 33(7) . 3_565 ?
N3 O6 N3 13(9) . 3_565 ?
O5 O6 N3 46(3) 3_565 3_565 ?
N1 C1 C2 123.0(5) . . ?
C1 C2 C3 119.0(4) . . ?
C4 C3 C2 120.1(5) . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C6 122.3(4) . . ?
C5 C4 C6 120.9(4) . . ?
N1 C5 C4 124.2(4) . . ?
O1 C6 C4 109.5(3) . . ?
O1 C7 C8 112.9(3) . . ?
O1 C7 C11 117.3(3) . . ?
C8 C7 C11 93.7(3) . . ?
C9 C8 C7 97.9(3) . . ?
C9 C8 C13 111.3(3) . . ?
C7 C8 C13 99.0(3) . . ?
C10 C9 C8 108.5(3) . . ?
C9 C10 C11 107.3(3) . . ?
C10 C11 C7 97.9(3) . . ?
C10 C11 C12 111.0(3) . . ?
C7 C11 C12 99.4(3) . . ?
C13 C12 C17 109.7(3) . . ?
C13 C12 C11 102.6(3) . . ?
C17 C12 C11 120.0(3) . . ?
C12 C13 C8 103.0(2) . . ?
C12 C13 C14 109.0(3) . . ?
C8 C13 C14 121.1(3) . . ?
C15 C14 C19 105.7(3) . . ?
C15 C14 C13 109.0(3) . . ?
C19 C14 C13 104.1(2) . . ?
C16 C15 C14 114.4(3) . . ?
C15 C16 C17 115.7(3) . . ?
C16 C17 C18 105.5(3) . . ?
C16 C17 C12 109.5(3) . . ?
C18 C17 C12 103.6(3) . . ?
C24 C18 C19 120.8(3) . . ?
C24 C18 C17 126.5(3) . . ?
C19 C18 C17 112.6(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 C14 113.6(3) . . ?
C20 C19 C14 125.9(3) . . ?
O2 C20 C22 121.2(3) . . ?
O2 C20 C19 119.8(3) . . ?
C22 C20 C19 118.7(3) . . ?
C20 C22 C23 120.6(3) . . ?
C20 C22 C26 126.5(3) . . ?
C23 C22 C26 112.6(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 C29 113.2(3) . . ?
C24 C23 C29 126.5(3) . . ?
C18 C24 C23 119.1(3) . . ?
C18 C24 O3 120.9(3) . . ?
C23 C24 O3 120.0(3) . . ?
C27 C26 C22 105.7(3) . . ?
C27 C26 C31 109.0(3) . . ?
C22 C26 C31 105.1(2) . . ?
C28 C27 C26 114.5(3) . . ?
C27 C28 C29 115.6(3) . . ?
C28 C29 C23 104.5(3) . . ?
C28 C29 C30 109.3(3) . . ?
C23 C29 C30 104.6(3) . . ?
C31 C30 C29 109.3(3) . . ?
C31 C30 C35 102.9(3) . . ?
C29 C30 C35 120.4(3) . . ?
C30 C31 C32 102.9(3) . . ?
C30 C31 C26 109.1(3) . . ?
C32 C31 C26 120.4(3) . . ?
C33 C32 C36 98.5(3) . . ?
C33 C32 C31 110.8(3) . . ?
C36 C32 C31 98.9(3) . . ?
C34 C33 C32 108.4(3) . . ?
C33 C34 C35 108.0(3) . . ?
C34 C35 C36 98.2(3) . . ?
C34 C35 C30 109.5(3) . . ?
C36 C35 C30 99.0(3) . . ?
O4 C36 C32 113.4(3) . . ?
O4 C36 C35 117.5(3) . . ?
C32 C36 C35 93.5(3) . . ?
O4 C37 C38 109.9(4) . . ?
C39 C38 C40 116.9(4) . . ?
C39 C38 C37 121.3(4) . . ?
C40 C38 C37 121.8(5) . . ?
N2 C39 C38 124.5(4) . . ?
C38 C40 C41 118.8(5) . . ?
C42 C41 C40 119.5(4) . . ?
N2 C42 C41 123.1(5) . . ?
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
Ag1 N1 2.159(4) . ?
Ag1 N2 2.162(4) . ?
Ag1 Ag1 3.6087(10) 3_575 ?
N1 C5 1.338(5) . ?
N1 C1 1.339(6) . ?
N2 C39 1.331(6) . ?
N2 C42 1.333(6) . ?
N3 N3 0.86(12) 3_565 ?
N3 O6 0.93(3) . ?
N3 O5 1.05(8) 3_565 ?
N3 O5 1.33(10) . ?
N3 O6 1.74(4) 3_565 ?
N4 O8 1.141(5) 2 ?
N4 O8 1.141(5) . ?
N4 O7 1.204(10) . ?
O1 C6 1.418(5) . ?
O1 C7 1.420(4) . ?
O2 C20 1.385(4) . ?
O2 C21 1.402(5) . ?
O3 C24 1.401(4) . ?
O3 C25 1.426(4) . ?
O4 C36 1.411(4) . ?
O4 C37 1.412(5) . ?
O5 N3 1.05(8) 3_565 ?
O5 O6 1.70(3) 3_565 ?
O6 O5 1.70(3) 3_565 ?
O6 N3 1.74(4) 3_565 ?
C1 C2 1.365(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.373(6) . ?
C4 C5 1.389(6) . ?
C4 C6 1.489(6) . ?
C7 C8 1.538(5) . ?
C7 C11 1.545(5) . ?
C8 C9 1.498(5) . ?
C8 C13 1.569(4) . ?
C9 C10 1.326(5) . ?
C10 C11 1.506(5) . ?
C11 C12 1.573(4) . ?
C12 C13 1.551(4) . ?
C12 C17 1.553(5) . ?
C13 C14 1.572(5) . ?
C14 C15 1.507(5) . ?
C14 C19 1.524(4) . ?
C15 C16 1.307(5) . ?
C16 C17 1.512(5) . ?
C17 C18 1.527(4) . ?
C18 C24 1.373(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.395(4) . ?
C20 C22 1.385(4) . ?
C22 C23 1.393(4) . ?
C22 C26 1.529(4) . ?
C23 C24 1.395(4) . ?
C23 C29 1.524(4) . ?
C26 C27 1.499(5) . ?
C26 C31 1.568(5) . ?
C27 C28 1.302(5) . ?
C28 C29 1.521(5) . ?
C29 C30 1.555(5) . ?
C30 C31 1.554(4) . ?
C30 C35 1.573(4) . ?
C31 C32 1.563(4) . ?
C32 C33 1.497(5) . ?
C32 C36 1.539(5) . ?
C33 C34 1.318(5) . ?
C34 C35 1.500(5) . ?
C35 C36 1.555(5) . ?
C37 C38 1.498(6) . ?
C38 C39 1.382(6) . ?
C38 C40 1.387(6) . ?
C40 C41 1.387(7) . ?
C41 C42 1.354(6) . ?
