#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/14/7151420.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_7151420
loop_
_publ_author_name
'Ito, Shunji'
'Kubo, Takahiro'
'Kondo, Mao'
'Kabuto, Chizuko'
'Morita, Noboru'
'Asao, Toyonobu'
'Fujimori, Kunihide'
'Watanabe, Masataka'
'Harada, Nobuyuki'
'Yasunami, Masafumi'
_publ_section_title
;
 Synthesis, stability and bonding situation of tris-, bis- and
 mono[9-(azuleno[1,2-b]thienyl)]methyl cationsElectronic supplementary
 information (ESI) available: CV waves of compounds 7a, 8a and 9a,
 redox details of compounds 7a,b, 8a,b, and 9a,b along with those of
 4a, 5a and 6a, ORTEP drawings and details of the X-ray analyses of
 compounds 2b and 9b and NMR details of the compounds reported. See
 http://www.rsc.org/suppdata/ob/b3/b302688d/
;
_journal_issue                   14
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2572
_journal_paper_doi               10.1039/b302688d
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C38 H23 Cl2 F6 N2 O2 P S '
_chemical_formula_sum            'C38 H23 Cl2 F6 N2 O2 P S'
_chemical_formula_weight         787.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.615(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.160(4)
_cell_length_b                   28.552(9)
_cell_length_c                   9.773(4)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2951.2(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21560
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0411
_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)+(0.0392P)²+0.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0916
_cod_data_source_file            b302688d.txt
_cod_data_source_block           m-ito-kondo2
_cod_original_cell_volume        2950(1)
_cod_original_formula_sum        'C38 H23 Cl2 F6 N2 O2 P S '
_cod_database_code               7151420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-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
Cl11 Cl 0.3870(5) 0.04574(9) 0.1415(3) 0.0751(6) Uani 0.50 1 d P . .
Cl12 Cl 0.6857(2) 0.05247(6) 0.3154(2) 0.0748(6) Uani 0.50 1 d P . .
S1 S 0.68382(4) 0.251475(18) 0.86362(5) 0.02815(14) Uani 1 1 d . . .
P1 P 0.45890(6) 0.12949(2) 0.61412(9) 0.0522(2) Uani 1 1 d D . .
F1 F 0.5848(6) 0.1055(2) 0.6004(7) 0.0653(17) Uani 0.70 1 d PDU . .
F2 F 0.5037(8) 0.1763(2) 0.5645(10) 0.074(2) Uani 0.70 1 d PDU . .
F3 F 0.5428(2) 0.14529(13) 0.7794(4) 0.0633(8) Uani 0.70 1 d PD . .
F4 F 0.3408(3) 0.15375(12) 0.6417(4) 0.0680(9) Uani 0.70 1 d PD . .
F5 F 0.4245(4) 0.08197(14) 0.6836(6) 0.1063(17) Uani 0.70 1 d PD . .
F6 F 0.3831(3) 0.11286(17) 0.4646(5) 0.1080(18) Uani 0.70 1 d PD . .
F7 F 0.3828(8) 0.0816(3) 0.5885(11) 0.069(3) Uani 0.30 1 d PD . .
F8 F 0.5202(16) 0.1775(4) 0.587(2) 0.068(5) Uani 0.30 1 d PDU . .
F9 F 0.3226(7) 0.1568(3) 0.5468(9) 0.071(2) Uani 0.30 1 d PD . .
F10 F 0.5823(14) 0.0985(6) 0.6510(17) 0.059(4) Uani 0.30 1 d PDU . .
F11 F 0.4699(9) 0.1371(3) 0.7629(9) 0.093(3) Uani 0.30 1 d PD . .
F12 F 0.4399(8) 0.1224(3) 0.4316(8) 0.075(2) Uani 0.30 1 d PD . .
O101 O 0.2579(4) -0.00294(16) 0.3150(5) 0.0502(11) Uani 0.50 1 d PD . .
O102 O 0.7467(4) 0.01440(15) 0.6052(6) 0.0597(12) Uani 0.50 1 d PD . .
N101 N 0.2657(6) -0.0562(2) 0.6385(8) 0.0550(17) Uani 0.50 1 d PD . .
N102 N 0.6369(16) -0.0387(4) 0.8530(14) 0.124(5) Uani 0.50 1 d PD . .
C1 C 0.79667(16) 0.24722(6) 0.77972(19) 0.0231(4) Uani 1 1 d . . .
C2 C 0.85986(16) 0.21012(6) 0.73280(19) 0.0215(4) Uani 1 1 d . . .
C3 C 0.82843(17) 0.16295(7) 0.7347(2) 0.0235(4) Uani 1 1 d . . .
C4 C 0.88691(17) 0.12417(7) 0.7015(2) 0.0259(4) Uani 1 1 d . . .
C5 C 0.98944(17) 0.12115(6) 0.6487(2) 0.0257(4) Uani 1 1 d . . .
C6 C 1.04670(18) 0.15920(7) 0.6055(2) 0.0264(4) Uani 1 1 d . . .
C7 C 1.02884(17) 0.20727(7) 0.6151(2) 0.0245(4) Uani 1 1 d . . .
C8 C 0.95387(16) 0.23156(6) 0.68022(19) 0.0213(4) Uani 1 1 d . . .
C9 C 0.94400(16) 0.28293(6) 0.69232(19) 0.0223(4) Uani 1 1 d . . .
C10 C 0.84255(17) 0.29059(6) 0.75466(19) 0.0233(4) Uani 1 1 d . . .
C11 C 0.78555(18) 0.32774(7) 0.8087(2) 0.0280(4) Uani 1 1 d . . .
C12 C 0.69917(18) 0.31164(7) 0.8682(2) 0.0305(5) Uani 1 1 d . . .
C13 C 1.01224(17) 0.31707(6) 0.65003(19) 0.0237(4) Uani 1 1 d . . .
C14 C 1.13766(17) 0.30806(6) 0.6350(2) 0.0239(4) Uani 1 1 d . . .
C15 C 1.22996(19) 0.28415(8) 0.7428(2) 0.0337(5) Uani 1 1 d . . .
C16 C 1.3462(2) 0.27512(9) 0.7275(3) 0.0442(6) Uani 1 1 d . . .
C17 C 1.3726(2) 0.28950(9) 0.6052(3) 0.0435(6) Uani 1 1 d . . .
C18 C 1.2836(2) 0.31454(8) 0.4997(3) 0.0374(5) Uani 1 1 d . . .
C19 C 1.16730(18) 0.32400(7) 0.5142(2) 0.0287(4) Uani 1 1 d . . .
C20 C 0.96219(18) 0.36502(6) 0.6173(2) 0.0261(4) Uani 1 1 d . . .
C21 C 1.0438(2) 0.40356(7) 0.6485(2) 0.0339(5) Uani 1 1 d . . .
C22 C 0.9959(3) 0.44837(8) 0.6137(3) 0.0433(6) Uani 1 1 d . . .
C23 C 0.8689(3) 0.45525(8) 0.5450(3) 0.0455(6) Uani 1 1 d . . .
C24 C 0.7873(2) 0.41766(8) 0.5113(2) 0.0384(5) Uani 1 1 d . . .
C25 C 0.8328(2) 0.37297(7) 0.5474(2) 0.0301(5) Uani 1 1 d . . .
C26 C 1.0415(2) 0.07246(7) 0.6401(2) 0.0329(5) Uani 1 1 d . . .
C27 C 1.1593(3) 0.06534(10) 0.7712(3) 0.0503(7) Uani 1 1 d . . .
C28 C 1.0687(3) 0.06266(9) 0.5001(3) 0.0410(6) Uani 1 1 d . . .
C101 C 0.3700(4) 0.00197(14) 0.3789(5) 0.0355(8) Uani 0.50 1 d PD . .
C102 C 0.6352(5) 0.01065(15) 0.5389(7) 0.0440(9) Uani 0.50 1 d PD . .
C103 C 0.4575(5) 0.02421(15) 0.3157(6) 0.0427(10) Uani 0.50 1 d PD . .
C104 C 0.5814(5) 0.02793(16) 0.3896(7) 0.0459(7) Uani 0.50 1 d PD . .
C105 C 0.4231(5) -0.01541(15) 0.5296(6) 0.0334(8) Uani 0.50 1 d PD . .
C106 C 0.5473(4) -0.01173(15) 0.6042(5) 0.0360(7) Uani 0.50 1 d PD . .
C107 C 0.3376(5) -0.03753(16) 0.5901(5) 0.0381(8) Uani 0.50 1 d PD . .
C108 C 0.5994(6) -0.02825(19) 0.7472(7) 0.0544(11) Uani 0.50 1 d PD . .
H1 H 0.7582(18) 0.1564(6) 0.769(2) 0.026(5) Uiso 1 1 d . . .
H2 H 0.8525(17) 0.0947(7) 0.716(2) 0.026(5) Uiso 1 1 d . . .
H3 H 1.1082(18) 0.1517(7) 0.563(2) 0.033(6) Uiso 1 1 d . . .
H4 H 1.0757(18) 0.2254(7) 0.571(2) 0.031(6) Uiso 1 1 d . . .
H5 H 0.8014(18) 0.3594(7) 0.802(2) 0.032(6) Uiso 1 1 d . . .
H6 H 0.650(2) 0.3286(8) 0.909(2) 0.044(6) Uiso 1 1 d . . .
H7 H 1.2113(19) 0.2745(7) 0.828(2) 0.037(6) Uiso 1 1 d . . .
H8 H 1.406(2) 0.2570(8) 0.800(3) 0.050(7) Uiso 1 1 d . . .
H9 H 1.452(2) 0.2844(8) 0.593(3) 0.054(7) Uiso 1 1 d . . .
H10 H 1.298(2) 0.3244(8) 0.417(3) 0.044(6) Uiso 1 1 d . . .
H11 H 1.1065(17) 0.3415(6) 0.443(2) 0.020(5) Uiso 1 1 d . . .
H12 H 1.1340(19) 0.3993(7) 0.694(2) 0.029(5) Uiso 1 1 d . . .
H13 H 1.050(2) 0.4735(9) 0.638(3) 0.060(8) Uiso 1 1 d . . .
H14 H 0.838(2) 0.4849(9) 0.520(2) 0.051(7) Uiso 1 1 d . . .
H15 H 0.700(2) 0.4221(8) 0.463(2) 0.051(7) Uiso 1 1 d . . .
H17 H 1.136(2) 0.0692(9) 0.860(3) 0.064(8) Uiso 1 1 d . . .
H18 H 1.194(2) 0.0334(10) 0.767(3) 0.071(8) Uiso 1 1 d . . .
H19 H 1.227(2) 0.0884(9) 0.769(3) 0.061(8) Uiso 1 1 d . . .
H20 H 1.138(2) 0.0818(8) 0.492(3) 0.054(7) Uiso 1 1 d . . .
H21 H 0.993(2) 0.0691(9) 0.416(3) 0.065(8) Uiso 1 1 d . . .
H22 H 1.093(2) 0.0296(9) 0.498(2) 0.050(7) Uiso 1 1 d . . .
H23 H 0.9805(19) 0.0488(7) 0.650(2) 0.035(6) Uiso 1 1 d . . .
H24 H 0.7783(18) 0.3463(7) 0.525(2) 0.030(5) Uiso 1 1 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 S1 C12 90.05(10) . . ?
F11 P1 F6 150.0(4) . . ?
F11 P1 F2 104.7(5) . . ?
F6 P1 F2 96.0(4) . . ?
F11 P1 F10 93.9(7) . . ?
F6 P1 F4 93.58(19) . . ?
F2 P1 F4 92.6(3) . . ?
F11 P1 F8 97.8(8) . . ?
F10 P1 F8 97.5(8) . . ?
F7 P1 F8 162.3(9) . . ?
F6 P1 F1 91.2(3) . . ?
F2 P1 F1 87.9(4) . . ?
F4 P1 F1 175.2(3) . . ?
F6 P1 F5 90.4(2) . . ?
F2 P1 F5 173.4(4) . . ?
F4 P1 F5 88.5(2) . . ?
F1 P1 F5 90.5(3) . . ?
F11 P1 F9 95.9(5) . . ?
F10 P1 F9 169.4(8) . . ?
F7 P1 F9 88.0(4) . . ?
F8 P1 F9 85.2(6) . . ?
F11 P1 F3 29.5(4) . . ?
F6 P1 F3 177.6(2) . . ?
F2 P1 F3 86.1(4) . . ?
F4 P1 F3 87.52(16) . . ?
F1 P1 F3 87.7(3) . . ?
F5 P1 F3 87.4(2) . . ?
F11 P1 F12 177.2(5) . . ?
F10 P1 F12 88.9(6) . . ?
F7 P1 F12 81.6(4) . . ?
F8 P1 F12 81.2(8) . . ?
F9 P1 F12 81.4(4) . . ?
F9 F4 F11 130.3(7) . . ?
C10 C1 C2 110.90(16) . . ?
C10 C1 S1 112.92(14) . . ?
C2 C1 S1 136.13(15) . . ?
C3 C2 C1 124.11(17) . . ?
C3 C2 C8 129.01(17) . . ?
C1 C2 C8 106.82(16) . . ?
C4 C3 C2 129.37(18) . . ?
C4 C3 H1 115.2(11) . . ?
C2 C3 H1 115.4(11) . . ?
C3 C4 C5 129.91(19) . . ?
C3 C4 H2 115.5(12) . . ?
C5 C4 H2 114.6(12) . . ?
C6 C5 C4 124.89(18) . . ?
C6 C5 C26 118.43(17) . . ?
C4 C5 C26 116.68(17) . . ?
C5 C6 C7 131.14(19) . . ?
C5 C6 H3 115.4(12) . . ?
C7 C6 H3 113.4(12) . . ?
C8 C7 C6 130.03(18) . . ?
C8 C7 H4 116.4(12) . . ?
C6 C7 H4 113.6(12) . . ?
C7 C8 C2 124.36(17) . . ?
C7 C8 C9 127.14(17) . . ?
C2 C8 C9 108.13(15) . . ?
C13 C9 C10 126.43(17) . . ?
C13 C9 C8 127.95(17) . . ?
C10 C9 C8 105.59(15) . . ?
C1 C10 C11 111.40(17) . . ?
C1 C10 C9 108.52(16) . . ?
C11 C10 C9 139.75(18) . . ?
C12 C11 C10 111.72(19) . . ?
C12 C11 H5 122.4(13) . . ?
C10 C11 H5 125.8(13) . . ?
C11 C12 S1 113.89(16) . . ?
C11 C12 H6 128.2(14) . . ?
S1 C12 H6 117.9(14) . . ?
C9 C13 C14 122.57(17) . . ?
C9 C13 C20 120.95(17) . . ?
C14 C13 C20 116.48(16) . . ?
C15 C14 C19 118.67(18) . . ?
C15 C14 C13 120.38(18) . . ?
C19 C14 C13 120.94(17) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H7 120.9(12) . . ?
C14 C15 H7 118.8(12) . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H8 118.6(14) . . ?
C17 C16 H8 120.8(14) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H9 118.0(15) . . ?
C16 C17 H9 122.0(15) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H10 118.1(14) . . ?
C17 C18 H10 121.7(14) . . ?
C18 C19 C14 120.46(19) . . ?
C18 C19 H11 120.5(11) . . ?
C14 C19 H11 119.1(11) . . ?
C21 C20 C25 118.39(19) . . ?
C21 C20 C13 120.55(18) . . ?
C25 C20 C13 120.98(17) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H12 119.3(11) . . ?
C20 C21 H12 120.7(11) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H13 120.4(16) . . ?
C21 C22 H13 119.1(16) . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H14 120.2(15) . . ?
C24 C23 H14 119.5(15) . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H15 119.3(14) . . ?
C23 C24 H15 120.8(14) . . ?
C24 C25 C20 120.8(2) . . ?
C24 C25 H24 121.6(11) . . ?
C20 C25 H24 117.6(11) . . ?
C28 C26 C5 114.11(18) . . ?
C28 C26 C27 111.4(2) . . ?
C5 C26 C27 108.50(18) . . ?
C28 C26 H23 107.8(12) . . ?
C5 C26 H23 109.4(12) . . ?
C27 C26 H23 105.3(12) . . ?
C26 C27 H17 108.7(15) . . ?
C26 C27 H18 109.2(15) . . ?
H17 C27 H18 110(2) . . ?
C26 C27 H19 110.2(14) . . ?
H17 C27 H19 111(2) . . ?
H18 C27 H19 108(2) . . ?
C26 C28 H20 111.2(14) . . ?
C26 C28 H21 110.8(16) . . ?
H20 C28 H21 108(2) . . ?
C26 C28 H22 109.6(14) . . ?
H20 C28 H22 107.6(19) . . ?
H21 C28 H22 109.1(19) . . ?
O101 C101 C103 123.5(5) . . ?
O101 C101 C105 119.3(5) . . ?
C103 C101 C105 117.1(4) . . ?
O102 C102 C106 121.3(6) . . ?
O102 C102 C104 121.7(6) . . ?
C106 C102 C104 117.1(5) . . ?
C104 C103 C101 121.4(5) . . ?
C104 C103 Cl11 124.3(5) . . ?
C101 C103 Cl11 114.4(4) . . ?
C103 C104 C102 122.0(5) . . ?
C103 C104 Cl12 121.9(5) . . ?
C102 C104 Cl12 116.1(4) . . ?
C106 C105 C107 121.4(5) . . ?
C106 C105 C101 121.7(5) . . ?
C107 C105 C101 116.9(4) . . ?
C105 C106 C108 122.4(5) . . ?
C105 C106 C102 120.7(5) . . ?
C108 C106 C102 116.8(5) . . ?
N101 C107 C105 179.1(6) . . ?
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
Cl11 C103 1.744(7) . ?
Cl12 C104 1.706(6) . ?
S1 C1 1.7123(19) . ?
S1 C12 1.726(2) . ?
P1 F11 1.436(7) . ?
P1 F6 1.512(4) . ?
P1 F2 1.557(5) . ?
P1 F10 1.580(13) . ?
P1 F4 1.586(3) . ?
P1 F7 1.586(8) . ?
P1 F8 1.590(12) . ?
P1 F1 1.606(6) . ?
P1 F5 1.618(4) . ?
P1 F9 1.647(7) . ?
P1 F3 1.650(3) . ?
P1 F12 1.740(8) . ?
O101 C101 1.215(6) . ?
O102 C102 1.210(6) . ?
N101 C107 1.181(9) . ?
N102 C108 1.029(13) . ?
C1 C10 1.391(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.393(3) . ?
C2 C8 1.444(3) . ?
C3 C4 1.376(3) . ?
C3 H1 0.96(2) . ?
C4 C5 1.400(3) . ?
C4 H2 0.954(19) . ?
C5 C6 1.393(3) . ?
C5 C26 1.519(3) . ?
C6 C7 1.395(3) . ?
C6 H3 0.94(2) . ?
C7 C8 1.387(3) . ?
C7 H4 0.94(2) . ?
C8 C9 1.479(3) . ?
C9 C13 1.379(3) . ?
C9 C10 1.463(3) . ?
C10 C11 1.423(3) . ?
C11 C12 1.355(3) . ?
C11 H5 0.93(2) . ?
C12 H6 0.92(2) . ?
C13 C14 1.476(3) . ?
C13 C20 1.475(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.377(3) . ?
C15 H7 0.96(2) . ?
C16 C17 1.382(3) . ?
C16 H8 0.96(2) . ?
C17 C18 1.380(3) . ?
C17 H9 0.94(2) . ?
C18 C19 1.376(3) . ?
C18 H10 0.92(2) . ?
C19 H11 0.946(18) . ?
C20 C21 1.398(3) . ?
C20 C25 1.405(3) . ?
C21 C22 1.386(3) . ?
C21 H12 0.971(19) . ?
C22 C23 1.374(4) . ?
C22 H13 0.92(3) . ?
C23 C24 1.378(3) . ?
C23 H14 0.92(2) . ?
C24 C25 1.377(3) . ?
C24 H15 0.95(2) . ?
C25 H24 0.95(2) . ?
C26 C28 1.519(3) . ?
C26 C27 1.528(3) . ?
C26 H23 0.99(2) . ?
C27 H17 0.99(3) . ?
C27 H18 0.99(3) . ?
C27 H19 1.01(3) . ?
C28 H20 0.97(3) . ?
C28 H21 0.99(3) . ?
C28 H22 0.98(2) . ?
C101 C103 1.457(7) . ?
C101 C105 1.487(7) . ?
C102 C106 1.476(7) . ?
C102 C104 1.474(9) . ?
C103 C104 1.344(7) . ?
C105 C106 1.349(6) . ?
C105 C107 1.420(7) . ?
C106 C108 1.413(7) . ?
C106 C104 1.528(7) 3_656 ?
