#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052234.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_7052234
loop_
_publ_author_name
'Torsten Müller'
'Wilhelm Seichter'
'Edwin Weber'
_publ_contact_author_fax         '03731 393170'
_publ_contact_author_phone       '03731 392140'
_publ_section_title
;
 Synthesis, crystalline inclusion and structural study of bulkily
 stoppered and rigid framework molecular constructions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              751
_journal_paper_doi               10.1039/b516244k
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C49 H72 O3.5'
_chemical_formula_weight         717.07
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.420(10)
_cell_angle_beta                 104.020(10)
_cell_angle_gamma                98.350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5400(10)
_cell_length_b                   11.6160(10)
_cell_length_c                   18.944(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      38.596
_cell_measurement_theta_min      17.891
_cell_volume                     2159.7(8)
_computing_cell_refinement       Enraf-Nonius
_computing_data_collection       Enraf-Nonius
_computing_data_reduction        Helena
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9117
_diffrn_reflns_theta_max         74.62
_diffrn_reflns_theta_min         2.48
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.511
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.205
_refine_ls_goodness_of_fit_obs   1.303
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_restrained_S_obs      1.303
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/esd_max         0.801
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0921P)²+2.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2778
_refine_ls_wR_factor_obs         0.2639
_reflns_number_observed          7135
_reflns_number_total             8839
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b516244k.txt
_cod_data_source_block           tomu13ad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.0839P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.0839P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2159.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H72 O3.50'
_cod_database_code               7052234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.1890(3) 0.6707(2) 0.49561(15) 0.0347(6) Uani 1 d . .
C2 C 0.0666(3) 0.6968(2) 0.4418(2) 0.0427(7) Uani 1 d . .
H2A H 0.0712(34) 0.6928(30) 0.3903(21) 0.054(9) Uiso 1 d . .
H2B H -0.0079(33) 0.6332(29) 0.4353(17) 0.044(8) Uiso 1 d . .
C3 C 0.0427(3) 0.8211(2) 0.4755(2) 0.0450(7) Uani 1 d . .
H3 H -0.0379(32) 0.8361(28) 0.4371(18) 0.047(8) Uiso 1 d . .
C4 C 0.0172(3) 0.8227(3) 0.5517(2) 0.0543(8) Uani 1 d . .
H4A H -0.0048(33) 0.9029(30) 0.5755(18) 0.051(9) Uiso 1 d . .
H4B H -0.0613(45) 0.7575(39) 0.5438(24) 0.082(13) Uiso 1 d . .
C5 C 0.1406(4) 0.7995(3) 0.6055(2) 0.0526(8) Uani 1 d . .
H5 H 0.1282(32) 0.8024(28) 0.6523(19) 0.046(8) Uiso 1 d . .
C6 C 0.1637(4) 0.6745(3) 0.5728(2) 0.0501(7) Uani 1 d . .
H6A H 0.0803(34) 0.6131(30) 0.5610(18) 0.048(9) Uiso 1 d . .
H6B H 0.2445(41) 0.6623(34) 0.6066(22) 0.071(11) Uiso 1 d . .
C7 C 0.3117(3) 0.7689(2) 0.5053(2) 0.0424(6) Uani 1 d . .
H7A H 0.3323(34) 0.7692(30) 0.4584(20) 0.055(10) Uiso 1 d . .
H7B H 0.3880(33) 0.7545(28) 0.5413(18) 0.048(8) Uiso 1 d . .
C8 C 0.2861(3) 0.8920(3) 0.5382(2) 0.0451(7) Uani 1 d . .
H8 H 0.3620(35) 0.9497(30) 0.5444(19) 0.051(9) Uiso 1 d . .
C9 C 0.1651(3) 0.9160(2) 0.4851(2) 0.0460(7) Uani 1 d . .
H9A H 0.1787(35) 0.9123(31) 0.4332(21) 0.058(10) Uiso 1 d . .
H9B H 0.1538(35) 1.0049(32) 0.5149(20) 0.062(10) Uiso 1 d . .
C10 C 0.2623(3) 0.8945(3) 0.6140(2) 0.0528(8) Uani 1 d . .
H10A H 0.3491(38) 0.8794(32) 0.6553(21) 0.066(10) Uiso 1 d . .
H10B H 0.2484(36) 0.9714(34) 0.6361(20) 0.062(10) Uiso 1 d . .
C11 C 0.2149(3) 0.5533(2) 0.4638(2) 0.0389(6) Uani 1 d . .
C12 C 0.2394(3) 0.4589(2) 0.4382(2) 0.0390(6) Uani 1 d . .
C13 C 0.2696(3) 0.3503(2) 0.4123(2) 0.0397(6) Uani 1 d . .
C14 C 0.2961(3) 0.2534(2) 0.3916(2) 0.0402(6) Uani 1 d . .
C15 C 0.3275(3) 0.1450(2) 0.3719(2) 0.0412(6) Uani 1 d . .
C16 C 0.3574(3) 0.0476(2) 0.3567(2) 0.0416(6) Uani 1 d . .
C17 C 0.3964(3) -0.0596(2) 0.3422(2) 0.0406(6) Uani 1 d . .
C18 C 0.4370(3) -0.1509(2) 0.3320(2) 0.0391(6) Uani 1 d . .
C19 C 0.4912(3) -0.2605(2) 0.32173(14) 0.0349(6) Uani 1 d . .
C20 C 0.5526(3) -0.2703(3) 0.2553(2) 0.0449(7) Uani 1 d . .
H20A H 0.6276(30) -0.1910(27) 0.2700(16) 0.039(7) Uiso 1 d . .
H20B H 0.4709(37) -0.2748(31) 0.2053(20) 0.062(10) Uiso 1 d . .
C21 C 0.6096(3) -0.3858(3) 0.2450(2) 0.0502(7) Uani 1 d . .
H21 H 0.6439(30) -0.3999(27) 0.1997(18) 0.043(8) Uiso 1 d . .
C22 C 0.4987(4) -0.4931(3) 0.2305(2) 0.0582(9) Uani 1 d . .
H22A H 0.4343(37) -0.5014(32) 0.1882(21) 0.057(10) Uiso 1 d . .
H22B H 0.5324(33) -0.5677(31) 0.2164(18) 0.051(9) Uiso 1 d . .
C23 C 0.4387(3) -0.4855(3) 0.2968(2) 0.0489(7) Uani 1 d . .
H23 H 0.3681(39) -0.5603(35) 0.2875(21) 0.069(11) Uiso 1 d . .
C24 C 0.3796(3) -0.3717(2) 0.3065(2) 0.0421(6) Uani 1 d . .
H24A H 0.3424(33) -0.3613(29) 0.3541(19) 0.053(9) Uiso 1 d . .
H24B H 0.3081(35) -0.3731(30) 0.2617(20) 0.055(9) Uiso 1 d . .
C25 C 0.6022(3) -0.2556(3) 0.3936(2) 0.0413(6) Uani 1 d . .
H25A H 0.5589(32) -0.2568(28) 0.4385(18) 0.047(8) Uiso 1 d . .
H25B H 0.6743(35) -0.1842(32) 0.3958(19) 0.056(9) Uiso 1 d . .
C26 C 0.6597(3) -0.3706(3) 0.3826(2) 0.0472(7) Uani 1 d . .
H26 H 0.7459(39) -0.3683(34) 0.4293(22) 0.070(11) Uiso 1 d . .
C27 C 0.5476(3) -0.4777(3) 0.3688(2) 0.0516(8) Uani 1 d . .
H27A H 0.5107(34) -0.4772(29) 0.4155(19) 0.052(9) Uiso 1 d . .
H27B H 0.5891(42) -0.5597(38) 0.3619(23) 0.083(13) Uiso 1 d . .
C28 C 0.7191(3) -0.3784(3) 0.3166(2) 0.0527(8) Uani 1 d . .
H28A H 0.7954(33) -0.3099(29) 0.3278(17) 0.044(8) Uiso 1 d . .
H28B H 0.7624(37) -0.4547(33) 0.3118(20) 0.063(10) Uiso 1 d . .
O110 O 0.2289(5) 0.0507(6) 0.9119(3) 0.077(2) Uani 0.50 d P 1
H110 H 0.2103(5) 0.0374(6) 0.9506(3) 0.115 Uiso 0.50 calc PR 1
C110 C 0.0342(16) 0.1712(18) 0.8841(10) 0.052(3) Uani 0.50 d P 1
C210 C -0.0645(24) 0.1951(23) 0.8322(11) 0.105(8) Uani 0.50 d P 1
C310 C -0.0093(26) 0.2186(27) 0.7616(12) 0.159(12) Uani 0.50 d P 1
C410 C 0.0201(14) 0.1101(17) 0.7264(9) 0.072(5) Uani 0.50 d P 1
C510 C 0.1310(15) 0.0812(15) 0.7844(8) 0.063(3) Uani 0.50 d P 1
C610 C 0.1043(14) 0.0645(10) 0.8571(8) 0.061(3) Uani 0.50 d P 1
O120 O -0.0188(6) 0.1575(5) 0.9460(3) 0.078(2) Uani 0.50 d P 2
H120 H -0.0276(6) 0.2224(5) 0.9713(3) 0.117 Uiso 0.50 calc PR 2
C120 C 0.0670(28) 0.1833(28) 0.8961(15) 0.118(9) Uani 0.50 d P 2
C220 C -0.0776(19) 0.2045(24) 0.8240(14) 0.106(8) Uani 0.50 d P 2
C320 C -0.0367(16) 0.2105(14) 0.7576(11) 0.074(4) Uani 0.50 d P 2
C420 C 0.0244(23) 0.0923(22) 0.7317(11) 0.124(9) Uani 0.50 d P 2
C520 C 0.1467(34) 0.0665(32) 0.7907(17) 0.170(12) Uani 0.50 d P 2
C620 C 0.0759(29) 0.0656(27) 0.8557(13) 0.171(12) Uani 0.50 d P 2
C111 C -0.0442(8) 0.3980(6) 1.0940(3) 0.121(2) Uani 1 d . .
O111 O -0.0350(14) 0.3798(9) 1.0247(4) 0.150(6) Uani 0.52 d P 1
H11C H -0.1115(14) 0.3528(9) 0.9946(4) 0.224 Uiso 0.52 calc PR 1
C211 C 0.0675(8) 0.4418(9) 1.1583(5) 0.087(3) Uani 0.52 d P 1
C311 C 0.0323(15) 0.4592(13) 1.2317(7) 0.101(5) Uani 0.52 d P 1
C411 C -0.0390(20) 0.3480(13) 1.2437(7) 0.103(5) Uani 0.52 d P 1
C511 C -0.1557(12) 0.2930(13) 1.1806(7) 0.114(4) Uani 0.52 d P 1
C611 C -0.1226(14) 0.2711(11) 1.1041(6) 0.142(6) Uani 0.52 d P 1
O121 O -0.0755(18) 0.4323(14) 1.0146(10) 0.203(9) Uani 0.48 d P 2
H121 H -0.0211(18) 0.4099(14) 0.9916(10) 0.304 Uiso 0.48 calc PR 2
C221 C -0.1186(17) 0.4228(17) 1.1439(8) 0.149(7) Uani 0.48 d P 2
C321 C -0.0491(36) 0.4083(38) 1.2288(13) 0.221(19) Uani 0.48 d P 2
C421 C -0.0034(26) 0.2893(25) 1.2178(11) 0.185(11) Uani 0.48 d P 2
C521 C 0.0907(15) 0.2939(13) 1.1628(9) 0.130(5) Uani 0.48 d P 2
C621 C 0.0505(20) 0.3094(19) 1.0883(11) 0.177(8) Uani 0.48 d P 2
O113 O 0.3510(7) -0.3469(6) 0.0267(4) 0.091(2) Uani 0.50 d P .
H113 H 0.3868(7) -0.2737(6) 0.0399(4) 0.137 Uiso 0.50 calc PR .
C113 C 0.4388(7) -0.4074(6) 0.0324(3) 0.112(2) Uani 1 d . .
C213 C 0.3590(7) -0.5369(6) 0.0065(3) 0.119(2) Uani 1 d . .
C313 C 0.4581(7) -0.6192(6) 0.0116(3) 0.116(2) Uani 1 d . .
O114 O -0.1869(8) -0.0395(8) 0.9514(4) 0.076(2) Uani 0.50 d P 1
H114 H -0.1360(8) 0.0262(8) 0.9566(4) 0.113 Uiso 0.50 calc PR 1
C114 C -0.3089(9) -0.0500(8) 0.8944(5) 0.071(2) Uani 0.50 d P 1
C214 C -0.3975(11) -0.1649(8) 0.8867(7) 0.094(3) Uani 0.50 d P 1
C314 C -0.5302(11) -0.1832(7) 0.8263(6) 0.087(3) Uani 0.50 d P 1
C414 C -0.6031(10) -0.0802(8) 0.8449(7) 0.094(3) Uani 0.50 d P 1
C514 C -0.5140(10) 0.0378(8) 0.8537(8) 0.100(3) Uani 0.50 d P 1
C614 C -0.3779(14) 0.0555(9) 0.9114(5) 0.072(2) Uani 0.50 d P 1
O124 O -0.5038(5) 0.1147(4) 0.9235(3) 0.075(2) Uani 0.50 d P 2
H124 H -0.5875(5) 0.1020(4) 0.9079(3) 0.113 Uiso 0.50 calc PR 2
C124 C -0.4605(10) 0.0057(7) 0.9077(5) 0.060(2) Uani 0.50 d P 2
C224 C -0.5072(8) -0.0496(6) 0.8209(4) 0.059(2) Uani 0.50 d P 2
C324 C -0.4517(13) -0.1617(7) 0.8030(6) 0.081(3) Uani 0.50 d P 2
C424 C -0.3072(11) -0.1395(8) 0.8323(5) 0.082(3) Uani 0.50 d P 2
C524 C -0.2475(17) -0.0781(16) 0.9198(8) 0.105(5) Uani 0.50 d P 2
C624 C -0.3097(10) 0.0315(10) 0.9358(5) 0.075(2) Uani 0.50 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C11 C1 C7 109.1(2) . . ?
C11 C1 C6 110.8(2) . . ?
C7 C1 C6 108.8(2) . . ?
C11 C1 C2 110.0(2) . . ?
C7 C1 C2 108.5(2) . . ?
C6 C1 C2 109.6(2) . . ?
C3 C2 C1 109.2(2) . . ?
C9 C3 C4 109.6(3) . . ?
C9 C3 C2 109.2(2) . . ?
C4 C3 C2 109.6(3) . . ?
C3 C4 C5 109.6(2) . . ?
C10 C5 C6 109.9(3) . . ?
C10 C5 C4 109.9(3) . . ?
C6 C5 C4 108.6(3) . . ?
C1 C6 C5 109.5(2) . . ?
C8 C7 C1 109.7(2) . . ?
C10 C8 C9 110.1(3) . . ?
C10 C8 C7 109.6(3) . . ?
C9 C8 C7 109.3(2) . . ?
C3 C9 C8 110.0(2) . . ?
C8 C10 C5 109.7(2) . . ?
C12 C11 C1 178.3(3) . . ?
C11 C12 C13 177.4(3) . . ?
C14 C13 C12 177.9(3) . . ?
C13 C14 C15 177.2(3) . . ?
C16 C15 C14 177.9(3) . . ?
C15 C16 C17 177.4(3) . . ?
C18 C17 C16 176.6(3) . . ?
C17 C18 C19 177.9(3) . . ?
C18 C19 C20 110.0(2) . . ?
C18 C19 C24 110.2(2) . . ?
C20 C19 C24 109.4(2) . . ?
C18 C19 C25 109.4(2) . . ?
C20 C19 C25 108.6(2) . . ?
C24 C19 C25 109.4(2) . . ?
C21 C20 C19 109.6(2) . . ?
C22 C21 C28 110.3(3) . . ?
C22 C21 C20 109.2(3) . . ?
C28 C21 C20 108.6(3) . . ?
C21 C22 C23 110.6(3) . . ?
C27 C23 C22 110.0(3) . . ?
C27 C23 C24 108.9(2) . . ?
C22 C23 C24 108.7(3) . . ?
C23 C24 C19 109.4(2) . . ?
C26 C25 C19 109.4(2) . . ?
C27 C26 C28 111.1(3) . . ?
C27 C26 C25 108.4(2) . . ?
C28 C26 C25 109.1(3) . . ?
C26 C27 C23 110.1(3) . . ?
C26 C28 C21 109.7(3) . . ?
C210 C110 C610 117.4(15) . . ?
C110 C210 C310 109.4(16) . . ?
C410 C310 C210 108.1(20) . . ?
C310 C410 C510 106.6(14) . . ?
C610 C510 C410 118.1(13) . . ?
O110 C610 C510 111.4(11) . . ?
O110 C610 C110 117.3(10) . . ?
C510 C610 C110 106.1(12) . . ?
C620 C120 O120 104.7(22) . . ?
C620 C120 C220 96.9(19) . . ?
O120 C120 C220 92.0(17) . . ?
C320 C220 C120 108.2(17) . . ?
C220 C320 C420 109.7(17) . . ?
C520 C420 C320 118.1(17) . . ?
C420 C520 C620 96.4(20) . . ?
C120 C620 C520 115.1(25) . . ?
O111 C111 C211 123.6(9) . . ?
C221 C111 C621 130.8(11) . . ?
C221 C111 O121 122.5(11) . . ?
C621 C111 O121 104.7(11) . . ?
O111 C111 C611 107.8(7) . . ?
C211 C111 C611 106.1(7) . . ?
C111 C211 C311 114.2(8) . . ?
C211 C311 C411 113.9(11) . . ?
C511 C411 C311 110.4(12) . . ?
C411 C511 C611 112.9(11) . . ?
C511 C611 C111 109.7(8) . . ?
C111 C221 C321 113.9(12) . . ?
C421 C321 C221 106.0(17) . . ?
C321 C421 C521 106.8(19) . . ?
C621 C521 C421 125.2(15) . . ?
C521 C621 C111 103.0(15) . . ?
O113 C113 C213 103.3(6) . . ?
O113 C113 C313 114.7(7) . 2_645 ?
C213 C113 C313 113.6(5) . 2_645 ?
C113 C213 C313 107.6(6) . . ?
C213 C313 C113 112.1(5) . 2_645 ?
O114 C114 C214 108.7(8) . . ?
O114 C114 C614 112.3(8) . . ?
C214 C114 C614 111.0(9) . . ?
C114 C214 C314 111.9(8) . . ?
C214 C314 C414 110.5(7) . . ?
C514 C414 C314 109.8(9) . . ?
C414 C514 C614 112.6(9) . . ?
C514 C614 C114 111.7(8) . . ?
O124 C124 C624 108.2(8) . . ?
O124 C124 C224 109.2(7) . . ?
C624 C124 C224 110.2(7) . . ?
C324 C224 C124 109.5(7) . . ?
C424 C324 C224 112.4(7) . . ?
C324 C424 C524 116.1(9) . . ?
C624 C524 C424 106.9(9) . . ?
C124 C624 C524 114.2(11) . . ?
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
C1 C11 1.470(3) . ?
C1 C7 1.543(4) . ?
C1 C6 1.543(4) . ?
C1 C2 1.547(4) . ?
C2 C3 1.541(4) . ?
C3 C9 1.519(4) . ?
C3 C4 1.528(5) . ?
C4 C5 1.540(5) . ?
C5 C10 1.518(5) . ?
C5 C6 1.539(4) . ?
C7 C8 1.531(4) . ?
C8 C10 1.512(5) . ?
C8 C9 1.519(4) . ?
C11 C12 1.199(4) . ?
C12 C13 1.370(4) . ?
C13 C14 1.213(4) . ?
C14 C15 1.352(4) . ?
C15 C16 1.217(4) . ?
C16 C17 1.364(4) . ?
C17 C18 1.198(4) . ?
C18 C19 1.467(3) . ?
C19 C20 1.541(4) . ?
C19 C24 1.543(4) . ?
C19 C25 1.550(4) . ?
C20 C21 1.545(4) . ?
C21 C22 1.511(5) . ?
C21 C28 1.531(5) . ?
C22 C23 1.531(5) . ?
C23 C27 1.532(4) . ?
C23 C24 1.539(4) . ?
C25 C26 1.543(4) . ?
C26 C27 1.519(5) . ?
C26 C28 1.522(5) . ?
O110 C610 1.52(2) . ?
C110 C210 1.35(3) . ?
C110 C610 1.59(3) . ?
C210 C310 1.64(3) . ?
C310 C410 1.42(3) . ?
C410 C510 1.53(2) . ?
C510 C610 1.51(2) . ?
O120 C120 1.50(3) . ?
C120 C620 1.46(4) . ?
C120 C220 1.87(4) . ?
C220 C320 1.44(3) . ?
C320 C420 1.64(3) . ?
C420 C520 1.60(3) . ?
C520 C620 1.59(4) . ?
C111 O111 1.318(9) . ?
C111 C221 1.382(13) . ?
C111 C211 1.419(10) . ?
C111 C621 1.54(2) . ?
C111 O121 1.60(2) . ?
C111 C611 1.652(12) . ?
C211 C311 1.51(2) . ?
C311 C411 1.48(2) . ?
C411 C511 1.45(2) . ?
C511 C611 1.552(15) . ?
C221 C321 1.65(3) . ?
C321 C421 1.52(3) . ?
C421 C521 1.61(2) . ?
C521 C621 1.43(2) . ?
O113 C113 1.238(8) . ?
C113 C213 1.534(8) . ?
C113 C313 1.554(9) 2_645 ?
C213 C313 1.514(9) . ?
C313 C113 1.554(9) 2_645 ?
O114 C114 1.436(10) . ?
C114 C214 1.473(13) . ?
C114 C614 1.532(13) . ?
C214 C314 1.533(14) . ?
C314 C414 1.542(13) . ?
C414 C514 1.499(14) . ?
C514 C614 1.54(2) . ?
O124 C124 1.409(9) . ?
C124 C624 1.513(13) . ?
C124 C224 1.568(10) . ?
C224 C324 1.515(11) . ?
C324 C424 1.45(2) . ?
C424 C524 1.60(2) . ?
C524 C624 1.53(2) . ?
