#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225376
loop_
_publ_author_name
'Ye, Jian'
'Shi, Zi-Fa'
'Sun, Chun-Lin'
'Xu, Zhu-Guo'
'Zhang, Hao-Li'
_publ_section_title
;
 2-(Naphthalen-2-yl)azulene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o592
_journal_page_last               o593
_journal_paper_doi               10.1107/S1600536810004897
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H14'
_chemical_formula_moiety         'C20 H14'
_chemical_formula_sum            'C20 H14'
_chemical_formula_weight         254.31
_chemical_melting_point_gt       547
_chemical_melting_point_lt       549
_chemical_name_common            2-(naphthalen-2-yl)azulene
_chemical_name_systematic
;
2-(naphthalen-2-yl)azulene
;
_space_group_IT_number           1
_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-97
_cell_angle_alpha                97.997(7)
_cell_angle_beta                 97.179(6)
_cell_angle_gamma                90.526(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0754(8)
_cell_length_b                   7.6324(11)
_cell_length_c                   14.5662(19)
_cell_measurement_reflns_used    1303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.85
_cell_volume                     663.38(16)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3762
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2039
_reflns_number_total             2573
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2726.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2225376
_cod_database_fobs_code          2225376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3852(6) 0.1216(5) 0.5454(3) 0.0531(10) Uani d . 1 . .
H H1 0.4727 0.0839 0.4988 0.064 Uiso calc R 1 . .
C C2 0.4630(7) 0.1084(5) 0.6353(3) 0.0576(11) Uani d . 1 . .
H H2 0.6020 0.0617 0.6493 0.069 Uiso calc R 1 . .
C C3 0.3356(7) 0.1650(5) 0.7080(3) 0.0526(10) Uani d . 1 . .
C C4 0.4094(7) 0.1490(6) 0.8036(3) 0.0630(12) Uani d . 1 . .
H H4 0.5453 0.0992 0.8199 0.076 Uiso calc R 1 . .
C C5 0.2791(9) 0.2075(7) 0.8705(3) 0.0711(13) Uani d . 1 . .
H H5 0.3277 0.1972 0.9326 0.085 Uiso calc R 1 . .
C C6 0.0742(8) 0.2825(6) 0.8480(3) 0.0653(12) Uani d . 1 . .
H H6 -0.0116 0.3220 0.8949 0.078 Uiso calc R 1 . .
C C7 0.0002(7) 0.2978(5) 0.7577(3) 0.0545(10) Uani d . 1 . .
H H7 -0.1365 0.3482 0.7437 0.065 Uiso calc R 1 . .
C C8 0.1255(6) 0.2393(5) 0.6846(3) 0.0471(9) Uani d . 1 . .
C C9 0.0509(6) 0.2508(5) 0.5908(3) 0.0480(9) Uani d . 1 . .
H H9 -0.0859 0.3003 0.5759 0.058 Uiso calc R 1 . .
C C10 0.1729(6) 0.1915(4) 0.5200(2) 0.0428(9) Uani d . 1 . .
C C11 0.0910(6) 0.1919(5) 0.4208(3) 0.0436(9) Uani d . 1 . .
C C12 -0.1122(6) 0.2601(5) 0.3858(3) 0.0479(9) Uani d . 1 . .
H H12 -0.2134 0.3157 0.4223 0.057 Uiso calc R 1 . .
C C13 -0.1395(6) 0.2324(4) 0.2889(3) 0.0443(9) Uani d . 1 . .
C C14 -0.3185(6) 0.2829(5) 0.2301(3) 0.0496(9) Uani d . 1 . .
H H14 -0.4308 0.3389 0.2599 0.060 Uiso calc R 1 . .
C C15 -0.3528(7) 0.2615(6) 0.1338(3) 0.0574(11) Uani d . 1 . .
H H15 -0.4841 0.3057 0.1072 0.069 Uiso calc R 1 . .
C C16 -0.2149(7) 0.1818(6) 0.0712(3) 0.0584(11) Uani d . 1 . .
H H16 -0.2676 0.1809 0.0084 0.070 Uiso calc R 1 . .
C C17 -0.0131(7) 0.1044(6) 0.0883(3) 0.0591(11) Uani d . 1 . .
H H17 0.0498 0.0587 0.0354 0.071 Uiso calc R 1 . .
C C18 0.1091(7) 0.0848(5) 0.1718(3) 0.0540(10) Uani d . 1 . .
H H18 0.2418 0.0263 0.1675 0.065 Uiso calc R 1 . .
C C19 0.0620(6) 0.1398(5) 0.2616(3) 0.0470(9) Uani d . 1 . .
C C20 0.1931(6) 0.1178(5) 0.3448(3) 0.0500(9) Uani d . 1 . .
H H20 0.3286 0.0619 0.3488 0.060 Uiso calc R 1 . .
C C1' 0.5370(6) 0.6436(5) 0.5553(3) 0.0456(9) Uani d . 1 . .
H H1' 0.3975 0.5908 0.5352 0.055 Uiso calc R 1 . .
C C2' 0.6193(6) 0.6635(4) 0.6506(3) 0.0440(9) Uani d . 1 . .
C C3' 0.4909(7) 0.6150(5) 0.7189(3) 0.0522(10) Uani d . 1 . .
H H3' 0.3505 0.5633 0.6997 0.063 Uiso calc R 1 . .
C C4' 0.5691(7) 0.6425(6) 0.8116(3) 0.0607(11) Uani d . 1 . .
H H4' 0.4830 0.6079 0.8548 0.073 Uiso calc R 1 . .
C C5' 0.7779(7) 0.7226(6) 0.8422(3) 0.0622(11) Uani d . 1 . .
H H5' 0.8277 0.7446 0.9059 0.075 Uiso calc R 1 . .
C C6' 0.9095(7) 0.7690(5) 0.7797(3) 0.0569(10) Uani d . 1 . .
H H6' 1.0496 0.8198 0.8008 0.068 Uiso calc R 1 . .
C C7' 0.8332(6) 0.7400(5) 0.6821(3) 0.0487(9) Uani d . 1 . .
C C8' 0.9599(6) 0.7907(5) 0.6147(3) 0.0536(10) Uani d . 1 . .
H H8' 1.1029 0.8374 0.6333 0.064 Uiso calc R 1 . .
C C9' 0.8756(6) 0.7720(5) 0.5237(3) 0.0486(9) Uani d . 1 . .
H H9' 0.9626 0.8070 0.4809 0.058 Uiso calc R 1 . .
C C10' 0.6590(6) 0.7009(4) 0.4907(2) 0.0420(8) Uani d . 1 . .
C C11' 0.5689(6) 0.6949(4) 0.3917(3) 0.0432(9) Uani d . 1 . .
C C12' 0.6771(6) 0.7610(5) 0.3238(3) 0.0467(9) Uani d . 1 . .
H H12' 0.8171 0.8159 0.3342 0.056 Uiso calc R 1 . .
C C13' 0.5428(6) 0.7320(5) 0.2383(3) 0.0456(9) Uani d . 1 . .
C C14' 0.5962(7) 0.7764(5) 0.1547(3) 0.0526(10) Uani d . 1 . .
H H14' 0.7334 0.8335 0.1577 0.063 Uiso calc R 1 . .
C C15' 0.4729(7) 0.7471(6) 0.0676(3) 0.0574(11) Uani d . 1 . .
H H15' 0.5391 0.7871 0.0198 0.069 Uiso calc R 1 . .
C C16' 0.2669(7) 0.6676(6) 0.0410(3) 0.0569(10) Uani d . 1 . .
H H16' 0.2159 0.6595 -0.0224 0.068 Uiso calc R 1 . .
C C17' 0.1225(7) 0.5972(5) 0.0944(3) 0.0549(10) Uani d . 1 . .
H H17' -0.0119 0.5511 0.0620 0.066 Uiso calc R 1 . .
C C18' 0.1523(6) 0.5867(5) 0.1894(3) 0.0482(9) Uani d . 1 . .
H H18' 0.0357 0.5345 0.2124 0.058 Uiso calc R 1 . .
C C19' 0.3336(6) 0.6442(4) 0.2542(3) 0.0435(8) Uani d . 1 . .
C C20' 0.3596(6) 0.6260(5) 0.3491(3) 0.0459(9) Uani d . 1 . .
H H20' 0.2543 0.5758 0.3795 0.055 Uiso calc R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 122.0(4) ?
C2 C1 H1 . . 119.0 ?
C10 C1 H1 . . 119.0 ?
C1 C2 C3 . . 120.7(4) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C2 C3 C8 . . 118.4(4) ?
C2 C3 C4 . . 122.4(4) ?
C8 C3 C4 . . 119.2(4) ?
C5 C4 C3 . . 119.4(4) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C4 C5 C6 . . 121.5(4) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C7 C6 C5 . . 120.1(4) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 121.6(4) ?
C6 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
C9 C8 C7 . . 122.7(3) ?
C9 C8 C3 . . 119.2(4) ?
C7 C8 C3 . . 118.1(4) ?
C10 C9 C8 . . 122.3(3) ?
C10 C9 H9 . . 118.9 ?
C8 C9 H9 . . 118.9 ?
C9 C10 C1 . . 117.5(3) ?
C9 C10 C11 . . 122.9(3) ?
C1 C10 C11 . . 119.5(3) ?
C20 C11 C12 . . 107.7(3) ?
C20 C11 C10 . . 126.5(3) ?
C12 C11 C10 . . 125.7(3) ?
C13 C12 C11 . . 110.1(3) ?
C13 C12 H12 . . 124.9 ?
C11 C12 H12 . . 124.9 ?
C12 C13 C14 . . 126.5(3) ?
C12 C13 C19 . . 105.9(3) ?
C14 C13 C19 . . 127.6(4) ?
C15 C14 C13 . . 129.0(4) ?
C15 C14 H14 . . 115.5 ?
C13 C14 H14 . . 115.5 ?
C14 C15 C16 . . 128.1(4) ?
C14 C15 H15 . . 116.0 ?
C16 C15 H15 . . 116.0 ?
C17 C16 C15 . . 129.9(4) ?
C17 C16 H16 . . 115.1 ?
C15 C16 H16 . . 115.1 ?
C18 C17 C16 . . 129.6(4) ?
C18 C17 H17 . . 115.2 ?
C16 C17 H17 . . 115.2 ?
C17 C18 C19 . . 128.9(4) ?
C17 C18 H18 . . 115.6 ?
C19 C18 H18 . . 115.6 ?
C18 C19 C20 . . 126.8(4) ?
C18 C19 C13 . . 126.9(4) ?
C20 C19 C13 . . 106.3(3) ?
C11 C20 C19 . . 109.9(3) ?
C11 C20 H20 . . 125.0 ?
C19 C20 H20 . . 125.0 ?
C10' C1' C2' . . 121.3(3) ?
C10' C1' H1' . . 119.3 ?
C2' C1' H1' . . 119.3 ?
C1' C2' C7' . . 120.0(3) ?
C1' C2' C3' . . 122.1(3) ?
C7' C2' C3' . . 117.8(4) ?
C4' C3' C2' . . 121.4(4) ?
C4' C3' H3' . . 119.3 ?
C2' C3' H3' . . 119.3 ?
C3' C4' C5' . . 120.3(4) ?
C3' C4' H4' . . 119.8 ?
C5' C4' H4' . . 119.8 ?
C6' C5' C4' . . 120.6(4) ?
C6' C5' H5' . . 119.7 ?
C4' C5' H5' . . 119.7 ?
C5' C6' C7' . . 120.3(4) ?
C5' C6' H6' . . 119.9 ?
C7' C6' H6' . . 119.9 ?
C8' C7' C2' . . 118.0(4) ?
C8' C7' C6' . . 122.5(4) ?
C2' C7' C6' . . 119.4(4) ?
C9' C8' C7' . . 120.7(4) ?
C9' C8' H8' . . 119.7 ?
C7' C8' H8' . . 119.7 ?
C8' C9' C10' . . 122.5(3) ?
C8' C9' H9' . . 118.8 ?
C10' C9' H9' . . 118.8 ?
C1' C10' C9' . . 117.4(3) ?
C1' C10' C11' . . 122.2(3) ?
C9' C10' C11' . . 120.3(3) ?
C12' C11' C20' . . 108.1(3) ?
C12' C11' C10' . . 125.3(3) ?
C20' C11' C10' . . 126.5(3) ?
C13' C12' C11' . . 109.4(3) ?
C13' C12' H12' . . 125.3 ?
C11' C12' H12' . . 125.3 ?
C14' C13' C12' . . 125.9(4) ?
C14' C13' C19' . . 127.1(4) ?
C12' C13' C19' . . 107.0(3) ?
C15' C14' C13' . . 128.5(4) ?
C15' C14' H14' . . 115.7 ?
C13' C14' H14' . . 115.7 ?
C16' C15' C14' . . 129.5(4) ?
C16' C15' H15' . . 115.3 ?
C14' C15' H15' . . 115.3 ?
C15' C16' C17' . . 130.0(4) ?
C15' C16' H16' . . 115.0 ?
C17' C16' H16' . . 115.0 ?
C18' C17' C16' . . 128.7(4) ?
C18' C17' H17' . . 115.7 ?
C16' C17' H17' . . 115.7 ?
C19' C18' C17' . . 128.2(4) ?
C19' C18' H18' . . 115.9 ?
C17' C18' H18' . . 115.9 ?
C18' C19' C20' . . 126.2(3) ?
C18' C19' C13' . . 128.1(3) ?
C20' C19' C13' . . 105.6(3) ?
C19' C20' C11' . . 109.8(3) ?
C19' C20' H20' . . 125.1 ?
C11' C20' H20' . . 125.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.353(5) ?
C1 C10 . 1.426(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.411(6) ?
C2 H2 . 0.9300 ?
C3 C8 . 1.423(5) ?
C3 C4 . 1.431(6) ?
C4 C5 . 1.362(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.357(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.410(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.400(5) ?
C9 C10 . 1.373(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.469(5) ?
C11 C20 . 1.391(5) ?
C11 C12 . 1.408(5) ?
C12 C13 . 1.386(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.389(5) ?
C13 C19 . 1.488(5) ?
C14 C15 . 1.379(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.395(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.376(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.371(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.383(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.396(5) ?
C20 H20 . 0.9300 ?
C1' C10' . 1.382(5) ?
C1' C2' . 1.402(5) ?
C1' H1' . 0.9300 ?
C2' C7' . 1.415(5) ?
C2' C3' . 1.423(5) ?
C3' C4' . 1.361(6) ?
C3' H3' . 0.9300 ?
C4' C5' . 1.397(6) ?
C4' H4' . 0.9300 ?
C5' C6' . 1.365(6) ?
C5' H5' . 0.9300 ?
C6' C7' . 1.425(5) ?
C6' H6' . 0.9300 ?
C7' C8' . 1.412(5) ?
C8' C9' . 1.348(5) ?
C8' H8' . 0.9300 ?
C9' C10' . 1.418(5) ?
C9' H9' . 0.9300 ?
C10' C11' . 1.471(5) ?
C11' C12' . 1.401(5) ?
C11' C20' . 1.407(5) ?
C12' C13' . 1.390(5) ?
C12' H12' . 0.9300 ?
C13' C14' . 1.384(5) ?
C13' C19' . 1.490(5) ?
C14' C15' . 1.379(5) ?
C14' H14' . 0.9300 ?
C15' C16' . 1.372(6) ?
C15' H15' . 0.9300 ?
C16' C17' . 1.394(6) ?
C16' H16' . 0.9300 ?
C17' C18' . 1.386(5) ?
C17' H17' . 0.9300 ?
C18' C19' . 1.383(5) ?
C18' H18' . 0.9300 ?
C19' C20' . 1.398(5) ?
C20' H20' . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 Cg5 1_545 0.93 2.84 3.488(4) 128
C7 H7 Cg6 1_455 0.93 2.81 3.544(4) 137
C8' H8' Cg1 1_665 0.93 2.82 3.456(4) 126
C14 H14 Cg7 1_455 0.93 2.75 3.430(4) 131
C14' H14' Cg4 1_665 0.93 2.77 3.485(4) 135
C18 H18 Cg8 1_545 0.93 2.73 3.446(4) 134
C18' H18' Cg4 1_555 0.93 2.79 3.463(4) 130
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -0.3(6) ?
C1 C2 C3 C8 . . . . -1.2(6) ?
C1 C2 C3 C4 . . . . 178.3(4) ?
C2 C3 C4 C5 . . . . 179.5(4) ?
C8 C3 C4 C5 . . . . -1.0(6) ?
C3 C4 C5 C6 . . . . 0.2(7) ?
C4 C5 C6 C7 . . . . 0.3(8) ?
C5 C6 C7 C8 . . . . 0.1(7) ?
C6 C7 C8 C9 . . . . 178.9(4) ?
C6 C7 C8 C3 . . . . -0.9(6) ?
C2 C3 C8 C9 . . . . 1.1(5) ?
C4 C3 C8 C9 . . . . -178.4(4) ?
C2 C3 C8 C7 . . . . -179.1(4) ?
C4 C3 C8 C7 . . . . 1.3(5) ?
C7 C8 C9 C10 . . . . -179.2(4) ?
C3 C8 C9 C10 . . . . 0.5(5) ?
C8 C9 C10 C1 . . . . -2.0(5) ?
C8 C9 C10 C11 . . . . 175.9(3) ?
C2 C1 C10 C9 . . . . 1.9(5) ?
C2 C1 C10 C11 . . . . -176.0(3) ?
C9 C10 C11 C20 . . . . -172.8(4) ?
C1 C10 C11 C20 . . . . 5.0(5) ?
C9 C10 C11 C12 . . . . 3.7(5) ?
C1 C10 C11 C12 . . . . -178.5(4) ?
C20 C11 C12 C13 . . . . -0.7(4) ?
C10 C11 C12 C13 . . . . -177.7(3) ?
C11 C12 C13 C14 . . . . -179.4(3) ?
C11 C12 C13 C19 . . . . 0.0(4) ?
C12 C13 C14 C15 . . . . 178.8(4) ?
C19 C13 C14 C15 . . . . -0.5(6) ?
C13 C14 C15 C16 . . . . 0.5(7) ?
C14 C15 C16 C17 . . . . 0.3(8) ?
C15 C16 C17 C18 . . . . -0.3(8) ?
C16 C17 C18 C19 . . . . -0.8(7) ?
C17 C18 C19 C20 . . . . -179.4(4) ?
C17 C18 C19 C13 . . . . 1.3(7) ?
C12 C13 C19 C18 . . . . 180.0(4) ?
C14 C13 C19 C18 . . . . -0.6(6) ?
C12 C13 C19 C20 . . . . 0.6(4) ?
C14 C13 C19 C20 . . . . -179.9(3) ?
C12 C11 C20 C19 . . . . 1.1(4) ?
C10 C11 C20 C19 . . . . 178.1(3) ?
C18 C19 C20 C11 . . . . 179.6(4) ?
C13 C19 C20 C11 . . . . -1.1(4) ?
C10' C1' C2' C7' . . . . -1.4(5) ?
C10' C1' C2' C3' . . . . 176.2(3) ?
C1' C2' C3' C4' . . . . -176.9(4) ?
C7' C2' C3' C4' . . . . 0.7(5) ?
C2' C3' C4' C5' . . . . 1.1(6) ?
C3' C4' C5' C6' . . . . -2.2(7) ?
C4' C5' C6' C7' . . . . 1.5(7) ?
C1' C2' C7' C8' . . . . -1.4(5) ?
C3' C2' C7' C8' . . . . -179.1(3) ?
C1' C2' C7' C6' . . . . 176.3(3) ?
C3' C2' C7' C6' . . . . -1.4(5) ?
C5' C6' C7' C8' . . . . 177.9(4) ?
C5' C6' C7' C2' . . . . 0.3(6) ?
C2' C7' C8' C9' . . . . 2.3(5) ?
C6' C7' C8' C9' . . . . -175.4(3) ?
C7' C8' C9' C10' . . . . -0.3(6) ?
C2' C1' C10' C9' . . . . 3.3(5) ?
C2' C1' C10' C11' . . . . -174.8(3) ?
C8' C9' C10' C1' . . . . -2.5(5) ?
C8' C9' C10' C11' . . . . 175.7(3) ?
C1' C10' C11' C12' . . . . 175.6(4) ?
C9' C10' C11' C12' . . . . -2.4(5) ?
C1' C10' C11' C20' . . . . -3.0(5) ?
C9' C10' C11' C20' . . . . 178.9(4) ?
C20' C11' C12' C13' . . . . -1.3(4) ?
C10' C11' C12' C13' . . . . 179.8(3) ?
C11' C12' C13' C14' . . . . -178.7(4) ?
C11' C12' C13' C19' . . . . 1.1(4) ?
C12' C13' C14' C15' . . . . 178.2(4) ?
C19' C13' C14' C15' . . . . -1.5(7) ?
C13' C14' C15' C16' . . . . 0.2(8) ?
C14' C15' C16' C17' . . . . 1.4(8) ?
C15' C16' C17' C18' . . . . -1.2(8) ?
C16' C17' C18' C19' . . . . 0.1(7) ?
C17' C18' C19' C20' . . . . -177.9(4) ?
C17' C18' C19' C13' . . . . 0.0(6) ?
C14' C13' C19' C18' . . . . 1.1(6) ?
C12' C13' C19' C18' . . . . -178.7(3) ?
C14' C13' C19' C20' . . . . 179.3(4) ?
C12' C13' C19' C20' . . . . -0.4(4) ?
C18' C19' C20' C11' . . . . 177.9(3) ?
C13' C19' C20' C11' . . . . -0.4(4) ?
C12' C11' C20' C19' . . . . 1.0(4) ?
C10' C11' C20' C19' . . . . 179.9(3) ?
