#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:24:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180181 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107762.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_7107762
loop_
_publ_author_name
'Akihiro Shimizu'
'Yasukazu Hirao'
'Kozo Matsumoto'
'Hiroyuki Kurata'
'Takashi Kubo'
'Mikio Uruichi'
'Kyuya Yakushi'
_publ_section_title
;
 Aromaticity and pi-bond covalency: Strong intermolecular covalent bonding
 interaction of a Kekule hydrocarbon with very large singlet biradical
 character
;
_journal_name_full               Chem.Commun.
_journal_page_first              5629
_journal_paper_doi               10.1039/c2cc31955a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C72 H52, 2(C8 H10)'
_chemical_formula_sum            'C88 H72'
_chemical_formula_weight         1129.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.876(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1189(8)
_cell_length_b                   9.4946(5)
_cell_length_c                   21.3361(12)
_cell_measurement_reflns_used    22398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3206.7(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52330
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0698
_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)+(0.1307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                3758
_reflns_number_total             7328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31955a.txt
_cod_data_source_block           Ph4tBu2ADPL
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7107762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.44887(14) -0.4137(2) -0.04349(11) 0.0426(6) Uani 1 1 d
C2 C 0.46776(14) -0.3711(2) 0.02019(11) 0.0407(5) Uani 1 1 d
C3 C 0.43393(13) -0.2432(2) 0.04139(10) 0.0392(5) Uani 1 1 d
C4 C 0.45496(14) -0.2080(2) 0.10498(11) 0.0409(5) Uani 1 1 d
C5 C 0.43344(14) -0.0847(2) 0.14014(11) 0.0410(5) Uani 1 1 d
C6 C 0.38534(15) 0.0380(2) 0.12559(11) 0.0463(6) Uani 1 1 d
C7 C 0.37925(16) 0.1338(2) 0.17334(11) 0.0487(6) Uani 1 1 d
C8 C 0.41945(15) 0.1135(2) 0.23820(11) 0.0440(6) Uani 1 1 d
C9 C 0.41350(16) 0.2078(3) 0.28889(12) 0.0504(6) Uani 1 1 d
C10 C 0.45352(16) 0.1779(3) 0.35151(12) 0.0518(6) Uani 1 1 d
C11 C 0.50383(16) 0.0564(3) 0.36463(11) 0.0520(6) Uani 1 1 d
C12 C 0.51090(14) -0.0420(2) 0.31574(11) 0.0445(6) Uani 1 1 d
C13 C 0.55672(15) -0.1717(3) 0.32514(11) 0.0479(6) Uani 1 1 d
C14 C 0.56148(15) -0.2644(2) 0.27555(11) 0.0447(6) Uani 1 1 d
C15 C 0.52042(14) -0.2318(2) 0.21352(11) 0.0412(5) Uani 1 1 d
C16 C 0.47381(14) -0.1053(2) 0.20397(11) 0.0409(5) Uani 1 1 d
C17 C 0.46876(14) -0.0101(2) 0.25311(11) 0.0405(5) Uani 1 1 d
C18 C 0.50990(14) -0.2986(2) 0.15051(11) 0.0396(5) Uani 1 1 d
C19 C 0.54195(14) -0.4217(2) 0.13133(11) 0.0404(5) Uani 1 1 d
C20 C 0.52063(14) -0.4616(2) 0.06539(10) 0.0400(5) Uani 1 1 d
C21 C 0.37552(14) -0.1554(2) -0.00590(11) 0.0422(5) Uani 1 1 d
C22 C 0.28914(15) -0.1590(3) -0.00567(12) 0.0528(7) Uani 1 1 d
C23 C 0.23347(16) -0.0831(3) -0.05046(13) 0.0604(7) Uani 1 1 d
C24 C 0.26264(18) -0.0037(3) -0.09566(13) 0.0608(7) Uani 1 1 d
C25 C 0.34806(19) 0.0014(3) -0.09604(13) 0.0624(7) Uani 1 1 d
C26 C 0.40415(15) -0.0743(3) -0.05161(12) 0.0508(6) Uani 1 1 d
C27 C 0.60029(15) -0.5137(2) 0.17595(11) 0.0431(6) Uani 1 1 d
C28 C 0.68626(17) -0.5020(3) 0.17801(13) 0.0594(7) Uani 1 1 d
C29 C 0.74195(19) -0.5866(4) 0.21823(16) 0.0782(10) Uani 1 1 d
C30 C 0.7125(2) -0.6863(4) 0.25487(16) 0.0794(10) Uani 1 1 d
C31 C 0.6270(2) -0.7002(3) 0.25267(15) 0.0738(9) Uani 1 1 d
C32 C 0.57113(17) -0.6136(3) 0.21346(13) 0.0598(7) Uani 1 1 d
C33 C 0.44853(17) 0.2832(3) 0.40580(12) 0.0560(7) Uani 1 1 d
C34 C 0.4436(2) 0.2064(3) 0.46768(15) 0.0834(10) Uani 1 1 d
C35 C 0.3709(2) 0.3754(4) 0.39027(16) 0.0888(11) Uani 1 1 d
C36 C 0.5271(2) 0.3734(4) 0.41622(17) 0.0958(12) Uani 1 1 d
C37 C 0.26954(17) -0.5086(3) 0.16175(14) 0.0567(7) Uani 1 1 d
C38 C 0.20887(18) -0.5975(3) 0.17747(15) 0.0631(8) Uani 1 1 d
C39 C 0.16941(18) -0.6966(3) 0.13397(17) 0.0697(8) Uani 1 1 d
C40 C 0.18994(18) -0.7078(3) 0.07456(16) 0.0670(8) Uani 1 1 d
C41 C 0.25096(19) -0.6206(3) 0.05741(14) 0.0668(8) Uani 1 1 d
C42 C 0.28995(18) -0.5219(3) 0.10172(14) 0.0603(7) Uani 1 1 d
C43 C 0.3144(2) -0.4036(3) 0.20878(16) 0.0728(9) Uani 1 1 d
C44 C 0.2742(3) -0.6304(4) -0.00723(17) 0.1044(13) Uani 1 1 d
H1 H 0.4142 -0.3553 -0.0746 0.054 Uiso 1 1 d
H2 H 0.3559 0.0547 0.0828 0.057 Uiso 1 1 d
H3 H 0.3468 0.2177 0.1623 0.060 Uiso 1 1 d
H4 H 0.3819 0.2936 0.2803 0.061 Uiso 1 1 d
H5 H 0.5334 0.0386 0.4076 0.063 Uiso 1 1 d
H6 H 0.5858 -0.1963 0.3673 0.060 Uiso 1 1 d
H7 H 0.5930 -0.3504 0.2835 0.054 Uiso 1 1 d
H8 H 0.2684 -0.2144 0.0260 0.064 Uiso 1 1 d
H9 H 0.1737 -0.0884 -0.0514 0.074 Uiso 1 1 d
H10 H 0.2237 0.0509 -0.1260 0.073 Uiso 1 1 d
H11 H 0.3690 0.0569 -0.1274 0.075 Uiso 1 1 d
H12 H 0.4632 -0.0701 -0.0523 0.061 Uiso 1 1 d
H13 H 0.7070 -0.4337 0.1509 0.076 Uiso 1 1 d
H14 H 0.8019 -0.5747 0.2206 0.095 Uiso 1 1 d
H15 H 0.7518 -0.7478 0.2819 0.095 Uiso 1 1 d
H16 H 0.6059 -0.7710 0.2783 0.092 Uiso 1 1 d
H17 H 0.5114 -0.6223 0.2116 0.072 Uiso 1 1 d
H18 H 0.4435 0.2695 0.5015 0.103 Uiso 1 1 d
H19 H 0.4927 0.1445 0.4791 0.103 Uiso 1 1 d
H20 H 0.3948 0.1472 0.4626 0.103 Uiso 1 1 d
H21 H 0.3195 0.3200 0.3843 0.108 Uiso 1 1 d
H22 H 0.3685 0.4422 0.4231 0.108 Uiso 1 1 d
H23 H 0.3700 0.4263 0.3510 0.108 Uiso 1 1 d
H24 H 0.5269 0.4398 0.4494 0.117 Uiso 1 1 d
H25 H 0.5771 0.3162 0.4270 0.117 Uiso 1 1 d
H26 H 0.5312 0.4241 0.3777 0.117 Uiso 1 1 d
H27 H 0.1945 -0.5921 0.2196 0.080 Uiso 1 1 d
H28 H 0.1271 -0.7576 0.1454 0.084 Uiso 1 1 d
H29 H 0.1612 -0.7750 0.0440 0.083 Uiso 1 1 d
H30 H 0.3337 -0.4624 0.0906 0.072 Uiso 1 1 d
H31 H 0.3072 -0.3103 0.1923 0.089 Uiso 1 1 d
H32 H 0.3737 -0.4238 0.2191 0.089 Uiso 1 1 d
H33 H 0.2927 -0.4073 0.2478 0.089 Uiso 1 1 d
H34 H 0.3178 -0.5663 -0.0121 0.123 Uiso 1 1 d
H35 H 0.2268 -0.6153 -0.0409 0.123 Uiso 1 1 d
H36 H 0.2954 -0.7253 -0.0140 0.123 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'
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
C2 C1 C20 123.1(2) . 3_645
C2 C1 H1 119.9 . .
C20 C1 H1 117.0 3_645 .
C1 C2 C3 121.7(2) . .
C1 C2 C20 118.1(2) . .
C3 C2 C20 120.2(2) . .
C4 C3 C2 118.6(2) . .
C4 C3 C21 122.4(2) . .
C2 C3 C21 119.05(19) . .
C3 C4 C18 121.1(2) . .
C3 C4 C5 131.3(2) . .
C18 C4 C5 107.54(19) . .
C6 C5 C16 117.7(2) . .
C6 C5 C4 136.4(2) . .
C16 C5 C4 105.87(19) . .
C7 C6 C5 119.8(2) . .
C7 C6 H2 120.0 . .
C5 C6 H2 120.2 . .
C6 C7 C8 122.9(2) . .
C6 C7 H3 118.5 . .
C8 C7 H3 118.6 . .
C17 C8 C9 117.7(2) . .
C17 C8 C7 117.5(2) . .
C9 C8 C7 124.7(2) . .
C10 C9 C8 120.9(2) . .
C10 C9 H4 119.1 . .
C8 C9 H4 119.9 . .
C9 C10 C11 120.0(2) . .
C9 C10 C33 120.4(2) . .
C11 C10 C33 119.4(2) . .
C10 C11 C12 121.1(2) . .
C10 C11 H5 119.7 . .
C12 C11 H5 119.2 . .
C17 C12 C11 117.5(2) . .
C17 C12 C13 117.4(2) . .
C11 C12 C13 125.0(2) . .
C14 C13 C12 122.7(2) . .
C14 C13 H6 118.1 . .
C12 C13 H6 119.2 . .
C13 C14 C15 119.7(2) . .
C13 C14 H7 120.6 . .
C15 C14 H7 119.7 . .
C14 C15 C16 118.0(2) . .
C14 C15 C18 136.4(2) . .
C16 C15 C18 105.63(19) . .
C17 C16 C5 123.6(2) . .
C17 C16 C15 123.2(2) . .
C5 C16 C15 113.2(2) . .
C16 C17 C12 119.0(2) . .
C16 C17 C8 118.4(2) . .
C12 C17 C8 122.6(2) . .
C19 C18 C4 121.2(2) . .
C19 C18 C15 131.1(2) . .
C4 C18 C15 107.74(19) . .
C18 C19 C20 118.9(2) . .
C18 C19 C27 122.5(2) . .
C20 C19 C27 118.55(19) . .
C1 C20 C19 121.2(2) 3_645 .
C1 C20 C2 118.8(2) 3_645 .
C19 C20 C2 120.0(2) . .
C26 C21 C22 118.7(2) . .
C26 C21 C3 122.2(2) . .
C22 C21 C3 119.0(2) . .
C23 C22 C21 120.2(2) . .
C23 C22 H8 120.2 . .
C21 C22 H8 119.6 . .
C24 C23 C22 120.5(2) . .
C24 C23 H9 119.2 . .
C22 C23 H9 120.3 . .
C23 C24 C25 119.8(2) . .
C23 C24 H10 120.1 . .
C25 C24 H10 120.1 . .
C24 C25 C26 120.2(2) . .
C24 C25 H11 120.4 . .
C26 C25 H11 119.5 . .
C25 C26 C21 120.6(2) . .
C25 C26 H12 119.5 . .
C21 C26 H12 119.9 . .
C32 C27 C28 119.1(2) . .
C32 C27 C19 122.1(2) . .
C28 C27 C19 118.8(2) . .
C29 C28 C27 120.3(3) . .
C29 C28 H13 120.3 . .
C27 C28 H13 119.4 . .
C30 C29 C28 120.3(3) . .
C30 C29 H14 120.1 . .
C28 C29 H14 119.6 . .
C29 C30 C31 120.0(3) . .
C29 C30 H15 120.0 . .
C31 C30 H15 120.0 . .
C30 C31 C32 119.9(3) . .
C30 C31 H16 120.3 . .
C32 C31 H16 119.9 . .
C31 C32 C27 120.5(3) . .
C31 C32 H17 120.6 . .
C27 C32 H17 119.0 . .
C36 C33 C35 109.9(3) . .
C36 C33 C34 108.8(3) . .
C35 C33 C34 106.9(3) . .
C36 C33 C10 108.5(2) . .
C35 C33 C10 111.6(2) . .
C34 C33 C10 111.0(2) . .
C33 C34 H18 111.6 . .
C33 C34 H19 109.4 . .
H18 C34 H19 108.1 . .
C33 C34 H20 111.1 . .
H18 C34 H20 109.9 . .
H19 C34 H20 106.5 . .
C33 C35 H21 111.5 . .
C33 C35 H22 111.9 . .
H21 C35 H22 107.7 . .
C33 C35 H23 110.9 . .
H21 C35 H23 106.6 . .
H22 C35 H23 108.1 . .
C33 C36 H24 111.5 . .
C33 C36 H25 110.9 . .
H24 C36 H25 108.5 . .
C33 C36 H26 110.4 . .
H24 C36 H26 108.3 . .
H25 C36 H26 107.1 . .
C38 C37 C42 118.1(3) . .
C38 C37 C43 121.2(3) . .
C42 C37 C43 120.7(3) . .
C37 C38 C39 120.5(3) . .
C37 C38 H27 119.7 . .
C39 C38 H27 119.7 . .
C40 C39 C38 120.6(3) . .
C40 C39 H28 119.6 . .
C38 C39 H28 119.8 . .
C39 C40 C41 120.3(3) . .
C39 C40 H29 120.4 . .
C41 C40 H29 119.3 . .
C40 C41 C42 118.3(3) . .
C40 C41 C44 121.3(3) . .
C42 C41 C44 120.4(3) . .
C37 C42 C41 122.2(3) . .
C37 C42 H30 118.9 . .
C41 C42 H30 118.9 . .
C37 C43 H31 111.2 . .
C37 C43 H32 110.7 . .
H31 C43 H32 108.5 . .
C37 C43 H33 110.3 . .
H31 C43 H33 108.3 . .
H32 C43 H33 107.7 . .
C41 C44 H34 112.3 . .
C41 C44 H35 112.3 . .
H34 C44 H35 109.0 . .
C41 C44 H36 110.2 . .
H34 C44 H36 106.6 . .
H35 C44 H36 106.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(3) .
C1 C20 1.396(3) 3_645
C1 H1 0.960 .
C2 C3 1.438(3) .
C2 C20 1.444(3) .
C3 C4 1.376(3) .
C3 C21 1.497(3) .
C4 C18 1.464(3) .
C4 C5 1.466(3) .
C5 C6 1.401(3) .
C5 C16 1.408(3) .
C6 C7 1.383(3) .
C6 H2 0.959 .
C7 C8 1.426(3) .
C7 H3 0.957 .
C8 C17 1.419(3) .
C8 C9 1.421(3) .
C9 C10 1.399(3) .
C9 H4 0.960 .
C10 C11 1.408(3) .
C10 C33 1.543(3) .
C11 C12 1.421(3) .
C11 H5 0.964 .
C12 C17 1.413(3) .
C12 C13 1.430(3) .
C13 C14 1.390(3) .
C13 H6 0.961 .
C14 C15 1.398(3) .
C14 H7 0.960 .
C15 C16 1.411(3) .
C15 C18 1.467(3) .
C16 C17 1.399(3) .
C18 C19 1.372(3) .
C19 C20 1.435(3) .
C19 C27 1.488(3) .
C20 C1 1.396(3) 3_645
C21 C26 1.388(3) .
C21 C22 1.394(3) .
C22 C23 1.383(3) .
C22 H8 0.963 .
C23 C24 1.375(4) .
C23 H9 0.961 .
C24 C25 1.379(4) .
C24 H10 0.964 .
C25 C26 1.382(4) .
C25 H11 0.962 .
C26 H12 0.956 .
C27 C32 1.380(3) .
C27 C28 1.383(3) .
C28 C29 1.377(4) .
C28 H13 0.970 .
C29 C30 1.368(5) .
C29 H14 0.965 .
C30 C31 1.377(5) .
C30 H15 0.968 .
C31 C32 1.379(4) .
C31 H16 0.968 .
C32 H17 0.960 .
C33 C36 1.510(4) .
C33 C35 1.511(4) .
C33 C34 1.523(4) .
C34 H18 0.937 .
C34 H19 0.978 .
C34 H20 0.957 .
C35 H21 0.970 .
C35 H22 0.951 .
C35 H23 0.966 .
C36 H24 0.948 .
C36 H25 0.963 .
C36 H26 0.965 .
C37 C38 1.381(4) .
C37 C42 1.387(4) .
C37 C43 1.500(4) .
C38 C39 1.389(4) .
C38 H27 0.970 .
C39 C40 1.373(4) .
C39 H28 0.960 .
C40 C41 1.386(4) .
C40 H29 0.966 .
C41 C42 1.394(4) .
C41 C44 1.499(4) .
C42 H30 0.967 .
C43 H31 0.951 .
C43 H32 0.959 .
C43 H33 0.962 .
C44 H34 0.950 .
C44 H35 0.956 .
C44 H36 0.984 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C20 C1 C2 C3 -178.8(2) 3_645 .
C20 C1 C2 C20 -0.7(4) 3_645 .
C1 C2 C3 C4 179.7(2) . .
C20 C2 C3 C4 1.7(3) . .
C1 C2 C3 C21 1.3(3) . .
C20 C2 C3 C21 -176.7(2) . .
C2 C3 C4 C18 -0.6(3) . .
C21 C3 C4 C18 177.8(2) . .
C2 C3 C4 C5 177.6(2) . .
C21 C3 C4 C5 -4.0(4) . .
C3 C4 C5 C6 1.2(5) . .
C18 C4 C5 C6 179.6(3) . .
C3 C4 C5 C16 -179.2(2) . .
C18 C4 C5 C16 -0.8(2) . .
C16 C5 C6 C7 0.3(3) . .
C4 C5 C6 C7 179.8(2) . .
C5 C6 C7 C8 -0.7(4) . .
C6 C7 C8 C17 1.1(4) . .
C6 C7 C8 C9 -178.7(2) . .
C17 C8 C9 C10 -1.3(4) . .
C7 C8 C9 C10 178.5(2) . .
C8 C9 C10 C11 3.0(4) . .
C8 C9 C10 C33 178.3(2) . .
C9 C10 C11 C12 -3.8(4) . .
C33 C10 C11 C12 -179.2(2) . .
C10 C11 C12 C17 2.8(4) . .
C10 C11 C12 C13 -176.5(2) . .
C17 C12 C13 C14 0.6(4) . .
C11 C12 C13 C14 179.9(2) . .
C12 C13 C14 C15 0.1(4) . .
C13 C14 C15 C16 -1.2(3) . .
C13 C14 C15 C18 -179.7(2) . .
C6 C5 C16 C17 -0.3(3) . .
C4 C5 C16 C17 -180.0(2) . .
C6 C5 C16 C15 179.9(2) . .
C4 C5 C16 C15 0.3(3) . .
C14 C15 C16 C17 1.8(3) . .
C18 C15 C16 C17 -179.4(2) . .
C14 C15 C16 C5 -178.5(2) . .
C18 C15 C16 C5 0.4(3) . .
C5 C16 C17 C12 179.2(2) . .
C15 C16 C17 C12 -1.1(3) . .
C5 C16 C17 C8 0.8(3) . .
C15 C16 C17 C8 -179.5(2) . .
C11 C12 C17 C16 -179.4(2) . .
C13 C12 C17 C16 -0.1(3) . .
C11 C12 C17 C8 -1.1(3) . .
C13 C12 C17 C8 178.3(2) . .
C9 C8 C17 C16 178.7(2) . .
C7 C8 C17 C16 -1.1(3) . .
C9 C8 C17 C12 0.4(3) . .
C7 C8 C17 C12 -179.5(2) . .
C3 C4 C18 C19 -0.2(3) . .
C5 C4 C18 C19 -178.8(2) . .
C3 C4 C18 C15 179.6(2) . .
C5 C4 C18 C15 1.1(2) . .
C14 C15 C18 C19 -2.5(5) . .
C16 C15 C18 C19 178.9(2) . .
C14 C15 C18 C4 177.7(3) . .
C16 C15 C18 C4 -0.9(2) . .
C4 C18 C19 C20 -0.2(3) . .
C15 C18 C19 C20 180.0(2) . .
C4 C18 C19 C27 177.9(2) . .
C15 C18 C19 C27 -2.0(4) . .
C18 C19 C20 C1 -179.6(2) . 3_645
C27 C19 C20 C1 2.3(3) . 3_645
C18 C19 C20 C2 1.4(3) . .
C27 C19 C20 C2 -176.8(2) . .
C1 C2 C20 C1 0.7(4) . 3_645
C3 C2 C20 C1 178.8(2) . 3_645
C1 C2 C20 C19 179.8(2) . .
C3 C2 C20 C19 -2.2(3) . .
C4 C3 C21 C26 107.9(3) . .
C2 C3 C21 C26 -73.7(3) . .
C4 C3 C21 C22 -74.5(3) . .
C2 C3 C21 C22 103.8(3) . .
C26 C21 C22 C23 0.2(4) . .
C3 C21 C22 C23 -177.5(2) . .
C21 C22 C23 C24 0.1(4) . .
C22 C23 C24 C25 -0.6(5) . .
C23 C24 C25 C26 0.7(5) . .
C24 C25 C26 C21 -0.4(4) . .
C22 C21 C26 C25 0.0(4) . .
C3 C21 C26 C25 177.6(2) . .
C18 C19 C27 C32 85.1(3) . .
C20 C19 C27 C32 -96.8(3) . .
C18 C19 C27 C28 -97.4(3) . .
C20 C19 C27 C28 80.7(3) . .
C32 C27 C28 C29 -1.7(4) . .
C19 C27 C28 C29 -179.3(2) . .
C27 C28 C29 C30 2.3(5) . .
C28 C29 C30 C31 -1.4(5) . .
C29 C30 C31 C32 0.0(5) . .
C30 C31 C32 C27 0.6(5) . .
C28 C27 C32 C31 0.3(4) . .
C19 C27 C32 C31 177.8(2) . .
C9 C10 C33 C36 -96.2(3) . .
C11 C10 C33 C36 79.1(3) . .
C9 C10 C33 C35 25.0(4) . .
C11 C10 C33 C35 -159.7(3) . .
C9 C10 C33 C34 144.3(3) . .
C11 C10 C33 C34 -40.4(3) . .
C42 C37 C38 C39 -0.4(4) . .
C43 C37 C38 C39 -178.3(3) . .
C37 C38 C39 C40 -0.1(4) . .
C38 C39 C40 C41 0.5(5) . .
C39 C40 C41 C42 -0.4(4) . .
C39 C40 C41 C44 -179.8(3) . .
C38 C37 C42 C41 0.5(4) . .
C43 C37 C42 C41 178.4(3) . .
C40 C41 C42 C37 -0.1(4) . .
C44 C41 C42 C37 179.3(3) . .
