#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:46:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178963 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/92/4119215.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_4119215
loop_
_publ_author_name
'Akihito Konishi'
'Yasukazu Hirao'
'Kouzou Matsumoto'
'Hiroyuki Kurata'
'Ryohei Kishi'
'Yasuteru Shigeta'
'Masayoshi Nakano'
'Kazuya Tokunaga'
'Kenji Kamada'
'Takashi Kubo'
_publ_section_title
;
 Synthesis and Characterization of Quarteranthene: Elucidating the
 Characteristics of the Edge State of Graphene Nanoribbons at the
 Molecular Level
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1430
_journal_page_last               1437
_journal_paper_doi               10.1021/ja309599m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C94 H74'
_chemical_formula_weight         1203.53
_chemical_name_common            quarteranthene
_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                 96.9458(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3333(7)
_cell_length_b                   36.817(2)
_cell_length_c                   19.2308(14)
_cell_measurement_reflns_used    17220
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      6.1
_cell_volume                     6559.7(8)
_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    directMethod
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1744
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64344
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         14923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                4981
_reflns_number_total             14923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309599m_si_002.cif
_cod_data_source_block           3a
_cod_original_cell_volume        6559.6(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4119215
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0105(2) 0.19244(5) 0.82274(11) 0.0544(6) Uani 1 1 d . . .
C2 C 0.0860(2) 0.16506(5) 0.80431(11) 0.0548(6) Uani 1 1 d . . .
C3 C 0.1881(2) 0.17228(5) 0.75702(11) 0.0583(7) Uani 1 1 d . . .
H1 H 0.1951 0.1963 0.7396 0.070 Uiso 1 1 calc R . .
C4 C 0.2779(2) 0.14570(5) 0.73529(10) 0.0535(6) Uani 1 1 d . A .
C5 C 0.2680(2) 0.11059(5) 0.76223(10) 0.0535(6) Uani 1 1 d . . .
H2 H 0.3282 0.0920 0.7473 0.064 Uiso 1 1 calc R . .
C6 C 0.1720(2) 0.10191(5) 0.81055(10) 0.0482(6) Uani 1 1 d . . .
C7 C 0.0820(2) 0.12925(5) 0.83329(10) 0.0487(6) Uani 1 1 d . . .
C8 C -0.0091(2) 0.12182(5) 0.88620(10) 0.0491(6) Uani 1 1 d . . .
C9 C -0.1041(2) 0.14943(5) 0.90541(10) 0.0516(6) Uani 1 1 d . . .
C10 C -0.1941(2) 0.14289(5) 0.95853(10) 0.0495(6) Uani 1 1 d . . .
C11 C -0.2957(2) 0.16938(5) 0.97179(10) 0.0544(6) Uani 1 1 d . . .
H3 H -0.3566 0.1648 1.0070 0.065 Uiso 1 1 calc R . .
C12 C -0.3107(2) 0.20213(5) 0.93537(10) 0.0561(6) Uani 1 1 d . . .
C13 C -0.2162(2) 0.20903(5) 0.88622(11) 0.0589(7) Uani 1 1 d . . .
H4 H -0.2236 0.2315 0.8619 0.071 Uiso 1 1 calc R . .
C14 C -0.1099(2) 0.18401(5) 0.87110(10) 0.0514(6) Uani 1 1 d . . .
C15 C -0.0066(2) 0.08708(5) 0.91807(10) 0.0484(6) Uani 1 1 d . . .
C16 C 0.0784(2) 0.05870(5) 0.89406(9) 0.0455(6) Uani 1 1 d . . .
C17 C 0.1646(2) 0.06547(5) 0.83920(10) 0.0492(6) Uani 1 1 d . . .
C18 C 0.2436(2) 0.03615(5) 0.81574(10) 0.0541(6) Uani 1 1 d . . .
H5 H 0.2997 0.0401 0.7784 0.065 Uiso 1 1 calc R . .
C19 C 0.2422(2) 0.00227(5) 0.84503(10) 0.0516(6) Uani 1 1 d . . .
H6 H 0.2965 -0.0167 0.8274 0.062 Uiso 1 1 calc R . .
C20 C 0.1611(2) -0.00491(5) 0.90105(10) 0.0483(6) Uani 1 1 d . . .
C21 C 0.0789(2) 0.02332(5) 0.92600(10) 0.0455(6) Uani 1 1 d . . .
C22 C -0.00146(19) 0.01730(5) 0.98366(10) 0.0454(6) Uani 1 1 d . . .
C23 C -0.0842(2) 0.04602(5) 1.00891(10) 0.0477(6) Uani 1 1 d . . .
C24 C -0.1640(2) 0.04010(5) 1.06607(10) 0.0467(6) Uani 1 1 d . . .
C25 C -0.2454(2) 0.06932(5) 1.08832(10) 0.0525(6) Uani 1 1 d . . .
H7 H -0.2967 0.0660 1.1276 0.063 Uiso 1 1 calc R . .
C26 C -0.2525(2) 0.10197(5) 1.05518(10) 0.0537(6) Uani 1 1 d . . .
H8 H -0.3091 0.1208 1.0718 0.064 Uiso 1 1 calc R . .
C27 C -0.1785(2) 0.10883(5) 0.99686(10) 0.0478(6) Uani 1 1 d . . .
C28 C -0.0908(2) 0.08080(5) 0.97464(10) 0.0469(6) Uani 1 1 d . . .
C29 C -0.0058(2) 0.23002(5) 0.79398(11) 0.0584(6) Uani 1 1 d . . .
C30 C -0.0549(2) 0.23763(5) 0.72387(11) 0.0602(7) Uani 1 1 d . . .
C31 C -0.0505(2) 0.27335(6) 0.70001(12) 0.0681(7) Uani 1 1 d . . .
H9 H -0.0831 0.2783 0.6522 0.082 Uiso 1 1 calc R . .
C32 C -0.0009(2) 0.30169(5) 0.74284(13) 0.0712(7) Uani 1 1 d . . .
C33 C 0.0484(2) 0.29399(6) 0.81230(13) 0.0727(8) Uani 1 1 d . . .
H10 H 0.0851 0.3131 0.8425 0.087 Uiso 1 1 calc R . .
C34 C 0.0454(2) 0.25880(5) 0.83874(12) 0.0637(7) Uani 1 1 d . . .
C35 C -0.1165(3) 0.20838(6) 0.67366(12) 0.0766(8) Uani 1 1 d . . .
H11 H -0.1877 0.2191 0.6379 0.115 Uiso 1 1 calc R . .
H12 H -0.1633 0.1897 0.6995 0.115 Uiso 1 1 calc R . .
H13 H -0.0386 0.1973 0.6511 0.115 Uiso 1 1 calc R . .
C36 C -0.0045(3) 0.34084(6) 0.71689(14) 0.0970(10) Uani 1 1 d . . .
H14 H -0.0183 0.3411 0.6656 0.145 Uiso 1 1 calc R . .
H15 H 0.0869 0.3528 0.7338 0.145 Uiso 1 1 calc R . .
H16 H -0.0843 0.3538 0.7346 0.145 Uiso 1 1 calc R . .
C37 C 0.0981(3) 0.25261(6) 0.91542(13) 0.0827(9) Uani 1 1 d . . .
H17 H 0.1647 0.2721 0.9324 0.124 Uiso 1 1 calc R . .
H18 H 0.1482 0.2292 0.9210 0.124 Uiso 1 1 calc R . .
H19 H 0.0156 0.2525 0.9424 0.124 Uiso 1 1 calc R . .
C38 C 0.3859(2) 0.15407(5) 0.68287(12) 0.0656(7) Uani 1 1 d . . .
C39 C 0.3062(6) 0.1781(2) 0.6265(3) 0.207(3) Uani 0.50 1 d P A 2
H20 H 0.2970 0.2027 0.6452 0.310 Uiso 0.50 1 calc PR A 2
H21 H 0.2100 0.1681 0.6122 0.310 Uiso 0.50 1 calc PR A 2
H22 H 0.3604 0.1791 0.5860 0.310 Uiso 0.50 1 calc PR A 2
C40 C 0.5137(6) 0.17542(17) 0.7255(4) 0.168(3) Uani 0.50 1 d P A 2
H23 H 0.5859 0.1817 0.6945 0.252 Uiso 0.50 1 calc PR A 2
H24 H 0.5583 0.1602 0.7640 0.252 Uiso 0.50 1 calc PR A 2
H25 H 0.4765 0.1977 0.7447 0.252 Uiso 0.50 1 calc PR A 2
C41 C 0.4572(5) 0.12094(12) 0.6565(3) 0.0979(16) Uani 0.50 1 d P A 2
H26 H 0.5303 0.1285 0.6269 0.147 Uiso 0.50 1 calc PR A 2
H27 H 0.3845 0.1059 0.6291 0.147 Uiso 0.50 1 calc PR A 2
H28 H 0.5034 0.1069 0.6964 0.147 Uiso 0.50 1 calc PR A 2
C42 C 0.3260(6) 0.13477(17) 0.6132(3) 0.128(2) Uani 0.50 1 d P A 1
H29 H 0.2322 0.1453 0.5953 0.193 Uiso 0.50 1 calc PR A 1
H30 H 0.3145 0.1088 0.6219 0.193 Uiso 0.50 1 calc PR A 1
H31 H 0.3936 0.1382 0.5785 0.193 Uiso 0.50 1 calc PR A 1
C43 C 0.3928(5) 0.19226(12) 0.6612(3) 0.115(2) Uani 0.50 1 d P A 1
H32 H 0.3247 0.1963 0.6190 0.172 Uiso 0.50 1 calc PR A 1
H33 H 0.4909 0.1979 0.6513 0.172 Uiso 0.50 1 calc PR A 1
H34 H 0.3675 0.2080 0.6990 0.172 Uiso 0.50 1 calc PR A 1
C44 C 0.5314(6) 0.14209(17) 0.7094(3) 0.112(2) Uani 0.50 1 d P A 1
H35 H 0.5979 0.1485 0.6756 0.167 Uiso 0.50 1 calc PR A 1
H36 H 0.5317 0.1157 0.7160 0.167 Uiso 0.50 1 calc PR A 1
H37 H 0.5622 0.1540 0.7543 0.167 Uiso 0.50 1 calc PR A 1
C45 C -0.4246(2) 0.23023(5) 0.94930(12) 0.0667(7) Uani 1 1 d . . .
C46 C -0.5292(3) 0.23445(9) 0.88209(15) 0.1504(13) Uani 1 1 d . . .
H38 H -0.5814 0.2116 0.8719 0.226 Uiso 1 1 calc R . .
H39 H -0.4749 0.2405 0.8431 0.226 Uiso 1 1 calc R . .
H40 H -0.5982 0.2539 0.8882 0.226 Uiso 1 1 calc R . .
C47 C -0.5145(3) 0.21932(7) 1.00544(13) 0.1039(9) Uani 1 1 d . . .
H41 H -0.5610 0.1959 0.9933 0.156 Uiso 1 1 calc R . .
H42 H -0.5886 0.2378 1.0096 0.156 Uiso 1 1 calc R . .
H43 H -0.4527 0.2171 1.0502 0.156 Uiso 1 1 calc R . .
C48 C -0.3543(3) 0.26631(7) 0.9665(2) 0.1845(16) Uani 1 1 d . . .
H44 H -0.4276 0.2855 0.9611 0.277 Uiso 1 1 calc R . .
H45 H -0.2819 0.2710 0.9347 0.277 Uiso 1 1 calc R . .
H46 H -0.3075 0.2660 1.0150 0.277 Uiso 1 1 calc R . .
C49 C 0.0312(2) 0.07586(5) 1.28030(11) 0.0642(7) Uani 1 1 d . . .
C50 C 0.0608(2) 0.09823(5) 1.22353(11) 0.0612(7) Uani 1 1 d . . .
C51 C 0.0144(2) 0.13491(5) 1.21823(11) 0.0648(7) Uani 1 1 d . . .
H47 H -0.0385 0.1446 1.2532 0.078 Uiso 1 1 calc R . .
C52 C 0.0438(2) 0.15706(5) 1.16371(11) 0.0578(7) Uani 1 1 d . . .
C53 C 0.1239(2) 0.14307(5) 1.11319(11) 0.0613(7) Uani 1 1 d . . .
H48 H 0.1442 0.1583 1.0757 0.074 Uiso 1 1 calc R . .
C54 C 0.1758(2) 0.10716(5) 1.11601(10) 0.0522(6) Uani 1 1 d . . .
C55 C 0.1421(2) 0.08429(5) 1.17036(11) 0.0557(6) Uani 1 1 d . . .
C56 C 0.1901(2) 0.04706(5) 1.17387(10) 0.0529(6) Uani 1 1 d . . .
C57 C 0.1499(2) 0.02423(5) 1.22827(10) 0.0549(6) Uani 1 1 d . . .
C58 C 0.1878(2) -0.01299(5) 1.22938(10) 0.0545(6) Uani 1 1 d . . .
C59 C 0.1408(2) -0.03525(6) 1.28215(10) 0.0612(7) Uani 1 1 d . . .
H49 H 0.1620 -0.0605 1.2817 0.073 Uiso 1 1 calc R . .
C60 C 0.0652(2) -0.02197(5) 1.33450(11) 0.0598(7) Uani 1 1 d . . .
C61 C 0.0357(2) 0.01490(6) 1.33488(11) 0.0658(7) Uani 1 1 d . . .
H50 H -0.0099 0.0246 1.3724 0.079 Uiso 1 1 calc R . .
C62 C 0.0704(2) 0.03850(6) 1.28207(11) 0.0616(7) Uani 1 1 d . . .
C63 C 0.2738(2) 0.03376(5) 1.12340(10) 0.0508(6) Uani 1 1 d . . .
C64 C 0.3157(2) 0.05715(5) 1.06990(10) 0.0502(6) Uani 1 1 d . . .
C65 C 0.2662(2) 0.09346(5) 1.06576(10) 0.0514(6) Uani 1 1 d . . .
C66 C 0.3096(2) 0.11574(5) 1.01198(10) 0.0547(6) Uani 1 1 d . . .
H51 H 0.2765 0.1401 1.0081 0.066 Uiso 1 1 calc R . .
C67 C 0.3975(2) 0.10316(5) 0.96565(11) 0.0555(6) Uani 1 1 d . . .
H52 H 0.4254 0.1191 0.9308 0.067 Uiso 1 1 calc R . .
C68 C 0.4488(2) 0.06652(5) 0.96846(10) 0.0515(6) Uani 1 1 d . . .
C69 C 0.4066(2) 0.04381(5) 1.02056(10) 0.0489(6) Uani 1 1 d . . .
C70 C 0.4544(2) 0.00660(5) 1.02414(10) 0.0495(6) Uani 1 1 d . . .
C71 C 0.4108(2) -0.01698(5) 1.07714(10) 0.0497(6) Uani 1 1 d . . .
C72 C 0.4569(2) -0.05357(5) 1.08084(10) 0.0524(6) Uani 1 1 d . . .
C73 C 0.4089(2) -0.07579(5) 1.13325(11) 0.0579(6) Uani 1 1 d . . .
H53 H 0.4385 -0.1005 1.1361 0.069 Uiso 1 1 calc R . .
C74 C 0.3228(2) -0.06329(5) 1.17941(11) 0.0565(6) Uani 1 1 d . . .
H54 H 0.2924 -0.0795 1.2132 0.068 Uiso 1 1 calc R . .
C75 C 0.2765(2) -0.02665(5) 1.17878(11) 0.0553(6) Uani 1 1 d . . .
C76 C 0.3207(2) -0.00351(5) 1.12629(10) 0.0503(6) Uani 1 1 d . . .
C77 C -0.0411(3) 0.09290(6) 1.33833(11) 0.0716(7) Uani 1 1 d . . .
C78 C -0.1892(3) 0.08974(6) 1.34055(12) 0.0790(8) Uani 1 1 d . . .
C79 C -0.2547(3) 0.10828(6) 1.39228(12) 0.0904(9) Uani 1 1 d . . .
H55 H -0.3558 0.1061 1.3935 0.109 Uiso 1 1 calc R . .
C80 C -0.1725(3) 0.12985(6) 1.44190(13) 0.0890(9) Uani 1 1 d . . .
C81 C -0.0264(3) 0.13263(6) 1.43929(12) 0.0940(10) Uani 1 1 d . . .
H56 H 0.0293 0.1474 1.4729 0.113 Uiso 1 1 calc R . .
C82 C 0.0431(3) 0.11455(6) 1.38917(12) 0.0811(8) Uani 1 1 d . . .
C83 C -0.2825(3) 0.06701(7) 1.28750(14) 0.1027(10) Uani 1 1 d . . .
H57 H -0.2655 0.0742 1.2401 0.154 Uiso 1 1 calc R . .
H58 H -0.3843 0.0708 1.2932 0.154 Uiso 1 1 calc R . .
H59 H -0.2581 0.0413 1.2948 0.154 Uiso 1 1 calc R . .
C84 C -0.2482(3) 0.15025(7) 1.49683(13) 0.1280(11) Uani 1 1 d . . .
H60 H -0.2465 0.1353 1.5391 0.192 Uiso 1 1 calc R . .
H61 H -0.3485 0.1552 1.4778 0.192 Uiso 1 1 calc R . .
H62 H -0.1980 0.1732 1.5086 0.192 Uiso 1 1 calc R . .
C85 C 0.2023(3) 0.11935(8) 1.38853(15) 0.1159(12) Uani 1 1 d . . .
H63 H 0.2196 0.1367 1.3518 0.174 Uiso 1 1 calc R . .
H64 H 0.2460 0.0959 1.3792 0.174 Uiso 1 1 calc R . .
H65 H 0.2453 0.1286 1.4341 0.174 Uiso 1 1 calc R . .
C86 C -0.0061(2) 0.19675(6) 1.16252(11) 0.0640(7) Uani 1 1 d . . .
C87 C 0.0274(3) 0.21690(6) 1.09637(12) 0.0836(8) Uani 1 1 d . . .
H66 H 0.1321 0.2178 1.0955 0.125 Uiso 1 1 calc R . .
H67 H -0.0108 0.2417 1.0967 0.125 Uiso 1 1 calc R . .
H68 H -0.0177 0.2041 1.0547 0.125 Uiso 1 1 calc R . .
C88 C -0.1699(2) 0.19836(6) 1.16543(14) 0.0876(9) Uani 1 1 d . . .
H69 H -0.2198 0.1849 1.1257 0.131 Uiso 1 1 calc R . .
H70 H -0.2018 0.2237 1.1632 0.131 Uiso 1 1 calc R . .
H71 H -0.1924 0.1874 1.2093 0.131 Uiso 1 1 calc R . .
C89 C 0.0720(3) 0.21542(6) 1.22710(12) 0.0835(9) Uani 1 1 d . . .
H72 H 0.0483 0.2031 1.2694 0.125 Uiso 1 1 calc R . .
H73 H 0.0414 0.2409 1.2280 0.125 Uiso 1 1 calc R . .
H74 H 0.1764 0.2143 1.2254 0.125 Uiso 1 1 calc R . .
C90 C 0.0222(2) -0.04646(6) 1.39251(11) 0.0621(7) Uani 1 1 d . . .
C91 C 0.0475(3) -0.08718(6) 1.37761(12) 0.0834(8) Uani 1 1 d . . .
H75 H 0.0134 -0.1020 1.4146 0.125 Uiso 1 1 calc R . .
H76 H 0.1508 -0.0915 1.3764 0.125 Uiso 1 1 calc R . .
H77 H -0.0057 -0.0938 1.3323 0.125 Uiso 1 1 calc R . .
C92 C -0.1373(2) -0.04204(6) 1.39996(12) 0.0823(9) Uani 1 1 d . . .
H78 H -0.1571 -0.0166 1.4106 0.123 Uiso 1 1 calc R . .
H79 H -0.1625 -0.0576 1.4380 0.123 Uiso 1 1 calc R . .
H80 H -0.1951 -0.0490 1.3560 0.123 Uiso 1 1 calc R . .
C93 C 0.1147(3) -0.03677(6) 1.46191(11) 0.0798(8) Uani 1 1 d . . .
H81 H 0.1048 -0.0108 1.4715 0.120 Uiso 1 1 calc R . .
H82 H 0.2161 -0.0424 1.4582 0.120 Uiso 1 1 calc R . .
H83 H 0.0820 -0.0510 1.5001 0.120 Uiso 1 1 calc R . .
C94 C 0.5141(6) 0.0166(2) 0.6334(4) 0.130(3) Uani 0.50 1 d P . .
C95 C 0.5241(6) 0.0010(2) 0.5888(4) 0.146(3) Uani 0.50 1 d P . .
C96 C 0.5125(7) 0.0313(3) 0.5934(8) 0.307(6) Uani 0.50 1 d P . .
C97 C 0.4703(6) 0.0401(3) 0.5189(5) 0.178(4) Uani 0.50 1 d P . .
C98 C 0.4657(5) 0.06724(11) 0.5096(3) 0.0788(16) Uani 0.50 1 d P . .
C99 C 0.4865(6) 0.0191(2) 0.4880(8) 0.259(6) Uani 0.50 1 d P . .
C100 C 0.4434(9) 0.0357(4) 0.4541(6) 0.258(5) Uani 0.50 1 d P . .
C101 C 0.4376(8) 0.0251(3) 0.3944(4) 0.160(4) Uani 0.50 1 d P . .
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
C14 C1 C2 119.28(17) . .
C14 C1 C29 119.66(17) . .
C2 C1 C29 121.03(18) . .
C3 C2 C1 121.36(17) . .
C3 C2 C7 118.16(17) . .
C1 C2 C7 120.48(18) . .
C4 C3 C2 122.57(18) . .
C4 C3 H1 118.7 . .
C2 C3 H1 118.7 . .
C3 C4 C5 118.12(18) . .
C3 C4 C38 121.57(17) . .
C5 C4 C38 120.32(17) . .
C4 C5 C6 122.11(18) . .
C4 C5 H2 118.9 . .
C6 C5 H2 118.9 . .
C5 C6 C7 119.55(16) . .
C5 C6 C17 121.61(17) . .
C7 C6 C17 118.83(17) . .
C6 C7 C8 120.71(17) . .
C6 C7 C2 119.38(17) . .
C8 C7 C2 119.89(17) . .
C15 C8 C9 120.60(17) . .
C15 C8 C7 120.05(17) . .
C9 C8 C7 119.34(16) . .
C10 C9 C8 120.40(17) . .
C10 C9 C14 119.33(17) . .
C8 C9 C14 120.27(17) . .
C11 C10 C9 118.94(17) . .
C11 C10 C27 122.38(18) . .
C9 C10 C27 118.68(17) . .
C12 C11 C10 122.58(18) . .
C12 C11 H3 118.7 . .
C10 C11 H3 118.7 . .
C13 C12 C11 117.80(18) . .
C13 C12 C45 120.42(17) . .
C11 C12 C45 121.78(18) . .
C12 C13 C14 122.69(18) . .
C12 C13 H4 118.7 . .
C14 C13 H4 118.7 . .
C13 C14 C1 121.46(17) . .
C13 C14 C9 118.32(18) . .
C1 C14 C9 120.22(17) . .
C8 C15 C16 120.20(17) . .
C8 C15 C28 119.42(17) . .
C16 C15 C28 120.38(16) . .
C15 C16 C17 119.95(16) . .
C15 C16 C21 119.92(17) . .
C17 C16 C21 120.12(17) . .
C18 C17 C16 117.80(17) . .
C18 C17 C6 122.24(17) . .
C16 C17 C6 119.94(17) . .
C19 C18 C17 122.26(18) . .
C19 C18 H5 118.9 . .
C17 C18 H5 118.9 . .
C18 C19 C20 121.07(18) . .
C18 C19 H6 119.5 . .
C20 C19 H6 119.5 . .
C21 C20 C19 119.01(16) . .
C21 C20 C24 119.72(17) . 3_557
C19 C20 C24 121.25(17) . 3_557
C20 C21 C22 120.53(16) . .
C20 C21 C16 119.68(17) . .
C22 C21 C16 119.78(16) . .
C22 C22 C23 119.7(2) 3_557 .
C22 C22 C21 119.9(2) 3_557 .
C23 C22 C21 120.33(16) . .
C24 C23 C22 120.41(16) . .
C24 C23 C28 119.68(17) . .
C22 C23 C28 119.87(17) . .
C25 C24 C23 118.05(17) . .
C25 C24 C20 122.29(17) . 3_557
C23 C24 C20 119.66(17) . 3_557
C26 C25 C24 121.94(18) . .
C26 C25 H7 119.0 . .
C24 C25 H7 119.0 . .
C25 C26 C27 122.08(18) . .
C25 C26 H8 119.0 . .
C27 C26 H8 119.0 . .
C26 C27 C28 117.84(17) . .
C26 C27 C10 121.98(17) . .
C28 C27 C10 120.14(17) . .
C27 C28 C15 120.08(17) . .
C27 C28 C23 120.33(17) . .
C15 C28 C23 119.59(17) . .
C30 C29 C34 118.99(18) . .
C30 C29 C1 121.46(18) . .
C34 C29 C1 119.53(18) . .
C31 C30 C29 119.11(19) . .
C31 C30 C35 119.02(19) . .
C29 C30 C35 121.84(18) . .
C32 C31 C30 122.7(2) . .
C32 C31 H9 118.7 . .
C30 C31 H9 118.7 . .
C31 C32 C33 118.03(19) . .
C31 C32 C36 122.0(2) . .
C33 C32 C36 120.0(2) . .
C32 C33 C34 121.5(2) . .
C32 C33 H10 119.3 . .
C34 C33 H10 119.3 . .
C33 C34 C29 119.7(2) . .
C33 C34 C37 118.5(2) . .
C29 C34 C37 121.81(18) . .
C30 C35 H11 109.5 . .
C30 C35 H12 109.5 . .
H11 C35 H12 109.5 . .
C30 C35 H13 109.5 . .
H11 C35 H13 109.5 . .
H12 C35 H13 109.5 . .
C32 C36 H14 109.5 . .
C32 C36 H15 109.5 . .
H14 C36 H15 109.5 . .
C32 C36 H16 109.5 . .
H14 C36 H16 109.5 . .
H15 C36 H16 109.5 . .
C34 C37 H17 109.5 . .
C34 C37 H18 109.5 . .
H17 C37 H18 109.5 . .
C34 C37 H19 109.5 . .
H17 C37 H19 109.5 . .
H18 C37 H19 109.5 . .
C44 C38 C43 108.5(3) . .
C44 C38 C41 56.1(3) . .
C43 C38 C41 130.0(3) . .
C44 C38 C39 141.1(4) . .
C43 C38 C39 43.6(3) . .
C41 C38 C39 115.4(4) . .
C44 C38 C4 111.4(3) . .
C43 C38 C4 115.6(3) . .
C41 C38 C4 114.2(2) . .
C39 C38 C4 106.3(3) . .
C44 C38 C42 112.6(4) . .
C43 C38 C42 102.5(4) . .
C41 C38 C42 57.9(3) . .
C39 C38 C42 63.9(4) . .
C4 C38 C42 106.1(2) . .
C44 C38 C40 49.8(3) . .
C43 C38 C40 67.2(3) . .
C41 C38 C40 104.0(3) . .
C39 C38 C40 110.8(4) . .
C4 C38 C40 105.9(3) . .
C42 C38 C40 147.7(3) . .
C38 C39 H20 109.5 . .
C38 C39 H21 109.5 . .
H20 C39 H21 109.5 . .
C38 C39 H22 109.5 . .
H20 C39 H22 109.5 . .
H21 C39 H22 109.5 . .
C38 C40 H23 109.5 . .
C38 C40 H24 109.5 . .
H23 C40 H24 109.5 . .
C38 C40 H25 109.5 . .
H23 C40 H25 109.5 . .
H24 C40 H25 109.5 . .
C38 C41 H26 109.5 . .
C38 C41 H27 109.5 . .
H26 C41 H27 109.5 . .
C38 C41 H28 109.5 . .
H26 C41 H28 109.5 . .
H27 C41 H28 109.5 . .
C38 C42 H29 109.5 . .
C38 C42 H30 109.5 . .
C38 C42 H31 109.5 . .
C38 C43 H32 109.5 . .
C38 C43 H33 109.5 . .
C38 C43 H34 109.5 . .
C38 C44 H35 109.5 . .
C38 C44 H36 109.5 . .
C38 C44 H37 109.5 . .
C47 C45 C48 110.2(2) . .
C47 C45 C12 113.96(17) . .
C48 C45 C12 110.0(2) . .
C47 C45 C46 106.3(2) . .
C48 C45 C46 108.3(2) . .
C12 C45 C46 107.85(19) . .
C45 C46 H38 109.5 . .
C45 C46 H39 109.5 . .
H38 C46 H39 109.5 . .
C45 C46 H40 109.5 . .
H38 C46 H40 109.5 . .
H39 C46 H40 109.5 . .
C45 C47 H41 109.5 . .
C45 C47 H42 109.5 . .
H41 C47 H42 109.5 . .
C45 C47 H43 109.5 . .
H41 C47 H43 109.5 . .
H42 C47 H43 109.5 . .
C45 C48 H44 109.5 . .
C45 C48 H45 109.5 . .
H44 C48 H45 109.5 . .
C45 C48 H46 109.5 . .
H44 C48 H46 109.5 . .
H45 C48 H46 109.5 . .
C50 C49 C62 120.38(19) . .
C50 C49 C77 118.23(18) . .
C62 C49 C77 121.38(19) . .
C51 C50 C49 121.43(19) . .
C51 C50 C55 118.10(19) . .
C49 C50 C55 120.46(18) . .
C52 C51 C50 122.0(2) . .
C52 C51 H47 119.0 . .
C50 C51 H47 119.0 . .
C51 C52 C53 118.90(18) . .
C51 C52 C86 119.07(18) . .
C53 C52 C86 121.96(18) . .
C52 C53 C54 122.09(19) . .
C52 C53 H48 119.0 . .
C54 C53 H48 119.0 . .
C53 C54 C55 118.96(19) . .
C53 C54 C65 121.81(18) . .
C55 C54 C65 119.21(17) . .
C54 C55 C50 119.91(18) . .
C54 C55 C56 120.51(18) . .
C50 C55 C56 119.57(18) . .
C63 C56 C57 121.21(17) . .
C63 C56 C55 119.65(18) . .
C57 C56 C55 119.14(18) . .
C58 C57 C56 119.63(18) . .
C58 C57 C62 119.41(18) . .
C56 C57 C62 120.96(18) . .
C59 C58 C57 118.24(18) . .
C59 C58 C75 122.36(18) . .
C57 C58 C75 119.36(18) . .
C60 C59 C58 123.08(19) . .
C60 C59 H49 118.5 . .
C58 C59 H49 118.5 . .
C61 C60 C59 117.95(19) . .
C61 C60 C90 120.32(19) . .
C59 C60 C90 121.65(18) . .
C60 C61 C62 122.6(2) . .
C60 C61 H50 118.7 . .
C62 C61 H50 118.7 . .
C61 C62 C49 122.31(19) . .
C61 C62 C57 118.49(19) . .
C49 C62 C57 119.19(19) . .
C56 C63 C64 120.63(17) . .
C56 C63 C76 119.83(18) . .
C64 C63 C76 119.53(17) . .
C65 C64 C63 119.58(18) . .
C65 C64 C69 120.13(18) . .
C63 C64 C69 120.29(17) . .
C64 C65 C66 117.94(18) . .
C64 C65 C54 120.30(18) . .
C66 C65 C54 121.76(17) . .
C67 C66 C65 121.87(18) . .
C67 C66 H51 119.1 . .
C65 C66 H51 119.1 . .
C66 C67 C68 121.39(19) . .
C66 C67 H52 119.3 . .
C68 C67 H52 119.3 . .
C69 C68 C67 118.01(18) . .
C69 C68 C72 121.18(17) . 3_657
C67 C68 C72 120.81(18) . 3_657
C68 C69 C64 120.67(17) . .
C68 C69 C70 119.40(17) . .
C64 C69 C70 119.93(17) . .
C70 C70 C71 120.1(2) 3_657 .
C70 C70 C69 120.1(2) 3_657 .
C71 C70 C69 119.78(17) . .
C72 C71 C76 119.87(18) . .
C72 C71 C70 120.10(17) . .
C76 C71 C70 120.03(17) . .
C73 C72 C71 117.83(18) . .
C73 C72 C68 123.10(18) . 3_657
C71 C72 C68 119.07(18) . 3_657
C74 C73 C72 122.54(19) . .
C74 C73 H53 118.7 . .
C72 C73 H53 118.7 . .
C73 C74 C75 121.67(19) . .
C73 C74 H54 119.2 . .
C75 C74 H54 119.2 . .
C74 C75 C76 117.59(18) . .
C74 C75 C58 121.73(18) . .
C76 C75 C58 120.68(17) . .
C75 C76 C71 120.47(17) . .
C75 C76 C63 119.10(18) . .
C71 C76 C63 120.42(17) . .
C78 C77 C82 119.6(2) . .
C78 C77 C49 121.5(2) . .
C82 C77 C49 118.8(2) . .
C77 C78 C79 119.9(2) . .
C77 C78 C83 121.2(2) . .
C79 C78 C83 118.8(2) . .
C80 C79 C78 120.6(3) . .
C80 C79 H55 119.7 . .
C78 C79 H55 119.7 . .
C81 C80 C79 118.9(2) . .
C81 C80 C84 122.0(2) . .
C79 C80 C84 119.1(3) . .
C80 C81 C82 122.4(2) . .
C80 C81 H56 118.8 . .
C82 C81 H56 118.8 . .
C81 C82 C77 118.6(2) . .
C81 C82 C85 119.6(2) . .
C77 C82 C85 121.8(2) . .
C78 C83 H57 109.5 . .
C78 C83 H58 109.5 . .
H57 C83 H58 109.5 . .
C78 C83 H59 109.5 . .
H57 C83 H59 109.5 . .
H58 C83 H59 109.5 . .
C80 C84 H60 109.5 . .
C80 C84 H61 109.5 . .
H60 C84 H61 109.5 . .
C80 C84 H62 109.5 . .
H60 C84 H62 109.5 . .
H61 C84 H62 109.5 . .
C82 C85 H63 109.5 . .
C82 C85 H64 109.5 . .
H63 C85 H64 109.5 . .
C82 C85 H65 109.5 . .
H63 C85 H65 109.5 . .
H64 C85 H65 109.5 . .
C89 C86 C52 107.62(17) . .
C89 C86 C88 109.41(19) . .
C52 C86 C88 109.76(17) . .
C89 C86 C87 109.34(18) . .
C52 C86 C87 112.37(18) . .
C88 C86 C87 108.32(19) . .
C86 C87 H66 109.5 . .
C86 C87 H67 109.5 . .
H66 C87 H67 109.5 . .
C86 C87 H68 109.5 . .
H66 C87 H68 109.5 . .
H67 C87 H68 109.5 . .
C86 C88 H69 109.5 . .
C86 C88 H70 109.5 . .
H69 C88 H70 109.5 . .
C86 C88 H71 109.5 . .
H69 C88 H71 109.5 . .
H70 C88 H71 109.5 . .
C86 C89 H72 109.5 . .
C86 C89 H73 109.5 . .
H72 C89 H73 109.5 . .
C86 C89 H74 109.5 . .
H72 C89 H74 109.5 . .
H73 C89 H74 109.5 . .
C92 C90 C60 110.66(18) . .
C92 C90 C93 110.23(18) . .
C60 C90 C93 109.08(18) . .
C92 C90 C91 107.08(18) . .
C60 C90 C91 112.15(17) . .
C93 C90 C91 107.58(18) . .
C90 C91 H75 109.5 . .
C90 C91 H76 109.5 . .
H75 C91 H76 109.5 . .
C90 C91 H77 109.5 . .
H75 C91 H77 109.5 . .
H76 C91 H77 109.5 . .
C90 C92 H78 109.5 . .
C90 C92 H79 109.5 . .
H78 C92 H79 109.5 . .
C90 C92 H80 109.5 . .
H78 C92 H80 109.5 . .
H79 C92 H80 109.5 . .
C90 C93 H81 109.5 . .
C90 C93 H82 109.5 . .
H81 C93 H82 109.5 . .
C90 C93 H83 109.5 . .
H81 C93 H83 109.5 . .
H82 C93 H83 109.5 . .
C96 C94 C95 68.8(10) . .
C96 C94 C101 104.0(10) . 3_656
C95 C94 C101 36.4(6) . 3_656
C94 C95 C101 107.8(10) . 3_656
C94 C95 C96 51.1(9) . .
C101 C95 C96 154.8(12) 3_656 .
C94 C95 C100 155.5(9) . 3_656
C101 C95 C100 47.8(6) 3_656 3_656
C96 C95 C100 152.6(11) . 3_656
C94 C95 C99 169.2(8) . 3_656
C101 C95 C99 81.3(7) 3_656 3_656
C96 C95 C99 121.4(11) . 3_656
C100 C95 C99 33.6(5) 3_656 3_656
C94 C95 C97 96.7(7) . .
C101 C95 C97 155.2(9) 3_656 .
C96 C95 C97 47.0(9) . .
C100 C95 C97 107.8(7) 3_656 .
C99 C95 C97 74.7(6) 3_656 .
C94 C95 C99 125.3(8) . .
C101 C95 C99 126.8(8) 3_656 .
C96 C95 C99 75.2(9) . .
C100 C95 C99 79.2(6) 3_656 .
C99 C95 C99 46.3(5) 3_656 .
C97 C95 C99 28.6(4) . .
C94 C96 C95 60.1(10) . .
C94 C96 C97 153.9(13) . .
C95 C96 C97 99.1(11) . .
C99 C97 C98 131.7(13) . .
C99 C97 C100 48.2(10) . .
C98 C97 C100 87.3(9) . .
C99 C97 C96 111.5(12) . .
C98 C97 C96 112.8(10) . .
C100 C97 C96 159.5(12) . .
C99 C97 C95 78.4(10) . .
C98 C97 C95 146.2(8) . .
C100 C97 C95 125.7(10) . .
C96 C97 C95 33.9(6) . .
C97 C98 C100 52.6(7) . .
C97 C98 C99 23.9(7) . .
C100 C98 C99 31.1(6) . .
C100 C99 C97 80.1(11) . .
C100 C99 C99 149.7(17) . 3_656
C97 C99 C99 125.3(19) . 3_656
C100 C99 C95 72.4(13) . 3_656
C97 C99 C95 152.5(12) . 3_656
C99 C99 C95 81.0(9) 3_656 3_656
C100 C99 C101 37.3(11) . .
C97 C99 C101 117.3(10) . .
C99 C99 C101 115.8(12) 3_656 .
C95 C99 C101 35.3(5) 3_656 .
C100 C99 C98 59.0(9) . .
C97 C99 C98 24.4(7) . .
C99 C99 C98 149.1(15) 3_656 .
C95 C99 C98 129.9(9) 3_656 .
C101 C99 C98 95.0(6) . .
C100 C99 C95 151.1(12) . .
C97 C99 C95 73.0(11) . .
C99 C99 C95 52.7(9) 3_656 .
C95 C99 C95 133.7(5) 3_656 .
C101 C99 C95 167.3(6) . .
C98 C99 C95 96.4(7) . .
C99 C100 C101 114.4(15) . .
C99 C100 C97 51.7(10) . .
C101 C100 C97 165.7(13) . .
C99 C100 C98 89.9(11) . .
C101 C100 C98 150.5(11) . .
C97 C100 C98 40.1(6) . .
C99 C100 C95 73.9(12) . 3_656
C101 C100 C95 40.7(7) . 3_656
C97 C100 C95 125.6(10) . 3_656
C98 C100 C95 159.5(7) . 3_656
C95 C101 C100 91.6(9) 3_656 .
C95 C101 C94 35.7(6) 3_656 3_656
C100 C101 C94 127.3(9) . 3_656
C95 C101 C99 63.4(6) 3_656 .
C100 C101 C99 28.4(7) . .
C94 C101 C99 99.0(6) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.425(3) .
C1 C2 1.425(3) .
C1 C29 1.492(3) .
C2 C3 1.420(3) .
C2 C7 1.433(3) .
C3 C4 1.386(3) .
C3 H1 0.9500 .
C4 C5 1.400(3) .
C4 C38 1.540(3) .
C5 C6 1.403(3) .
C5 H2 0.9500 .
C6 C7 1.414(3) .
C6 C17 1.455(2) .
C7 C8 1.429(3) .
C8 C15 1.417(3) .
C8 C9 1.427(3) .
C9 C10 1.419(3) .
C9 C14 1.432(3) .
C10 C11 1.405(3) .
C10 C27 1.453(3) .
C11 C12 1.393(3) .
C11 H3 0.9500 .
C12 C13 1.392(3) .
C12 C45 1.530(3) .
C13 C14 1.410(3) .
C13 H4 0.9500 .
C15 C16 1.422(3) .
C15 C28 1.436(3) .
C16 C17 1.424(3) .
C16 C21 1.440(2) .
C17 C18 1.412(3) .
C18 C19 1.369(2) .
C18 H5 0.9500 .
C19 C20 1.414(3) .
C19 H6 0.9500 .
C20 C21 1.410(3) .
C20 C24 1.441(2) 3_557
C21 C22 1.429(3) .
C22 C22 1.419(3) 3_557
C22 C23 1.429(3) .
C23 C24 1.417(3) .
C23 C28 1.438(3) .
C24 C25 1.413(3) .
C24 C20 1.441(2) 3_557
C25 C26 1.359(3) .
C25 H7 0.9500 .
C26 C27 1.409(3) .
C26 H8 0.9500 .
C27 C28 1.415(3) .
C29 C30 1.399(3) .
C29 C34 1.412(3) .
C30 C31 1.395(3) .
C30 C35 1.513(3) .
C31 C32 1.374(3) .
C31 H9 0.9500 .
C32 C33 1.389(3) .
C32 C36 1.524(3) .
C33 C34 1.393(3) .
C33 H10 0.9500 .
C34 C37 1.514(3) .
C35 H11 0.9800 .
C35 H12 0.9800 .
C35 H13 0.9800 .
C36 H14 0.9800 .
C36 H15 0.9800 .
C36 H16 0.9800 .
C37 H17 0.9800 .
C37 H18 0.9800 .
C37 H19 0.9800 .
C38 C44 1.460(6) .
C38 C43 1.470(5) .
C38 C41 1.506(5) .
C38 C39 1.522(6) .
C38 C42 1.560(5) .
C38 C40 1.574(6) .
C39 H20 0.9800 .
C39 H21 0.9800 .
C39 H22 0.9800 .
C40 H23 0.9800 .
C40 H24 0.9800 .
C40 H25 0.9800 .
C41 H26 0.9800 .
C41 H27 0.9800 .
C41 H28 0.9800 .
C42 H29 0.9800 .
C42 H30 0.9800 .
C42 H31 0.9800 .
C43 H32 0.9800 .
C43 H33 0.9800 .
C43 H34 0.9800 .
C44 H35 0.9800 .
C44 H36 0.9800 .
C44 H37 0.9800 .
C45 C47 1.500(3) .
C45 C48 1.501(3) .
C45 C46 1.530(3) .
C46 H38 0.9800 .
C46 H39 0.9800 .
C46 H40 0.9800 .
C47 H41 0.9800 .
C47 H42 0.9800 .
C47 H43 0.9800 .
C48 H44 0.9800 .
C48 H45 0.9800 .
C48 H46 0.9800 .
C49 C50 1.421(3) .
C49 C62 1.423(3) .
C49 C77 1.509(3) .
C50 C51 1.418(3) .
C50 C55 1.440(3) .
C51 C52 1.382(3) .
C51 H47 0.9500 .
C52 C53 1.394(3) .
C52 C86 1.533(3) .
C53 C54 1.407(3) .
C53 H48 0.9500 .
C54 C55 1.407(3) .
C54 C65 1.448(3) .
C55 C56 1.441(3) .
C56 C63 1.406(3) .
C56 C57 1.427(3) .
C57 C58 1.415(3) .
C57 C62 1.443(3) .
C58 C59 1.415(3) .
C58 C75 1.442(3) .
C59 C60 1.386(3) .
C59 H49 0.9500 .
C60 C61 1.385(3) .
C60 C90 1.526(3) .
C61 C62 1.404(3) .
C61 H50 0.9500 .
C63 C64 1.432(3) .
C63 C76 1.439(3) .
C64 C65 1.414(3) .
C64 C69 1.434(3) .
C65 C66 1.417(3) .
C66 C67 1.363(3) .
C66 H51 0.9500 .
C67 C68 1.430(3) .
C67 H52 0.9500 .
C68 C69 1.397(3) .
C68 C72 1.450(3) 3_657
C69 C70 1.440(3) .
C70 C70 1.419(4) 3_657
C70 C71 1.435(3) .
C71 C72 1.413(3) .
C71 C76 1.428(3) .
C72 C73 1.413(3) .
C72 C68 1.450(3) 3_657
C73 C74 1.348(3) .
C73 H53 0.9500 .
C74 C75 1.416(3) .
C74 H54 0.9500 .
C75 C76 1.420(3) .
C77 C78 1.393(3) .
C77 C82 1.422(3) .
C78 C79 1.406(3) .
C78 C83 1.511(3) .
C79 C80 1.398(3) .
C79 H55 0.9500 .
C80 C81 1.374(4) .
C80 C84 1.537(3) .
C81 C82 1.394(3) .
C81 H56 0.9500 .
C82 C85 1.497(4) .
C83 H57 0.9800 .
C83 H58 0.9800 .
C83 H59 0.9800 .
C84 H60 0.9800 .
C84 H61 0.9800 .
C84 H62 0.9800 .
C85 H63 0.9800 .
C85 H64 0.9800 .
C85 H65 0.9800 .
C86 C89 1.526(3) .
C86 C88 1.537(3) .
C86 C87 1.537(3) .
C87 H66 0.9800 .
C87 H67 0.9800 .
C87 H68 0.9800 .
C88 H69 0.9800 .
C88 H70 0.9800 .
C88 H71 0.9800 .
C89 H72 0.9800 .
C89 H73 0.9800 .
C89 H74 0.9800 .
C90 C92 1.522(3) .
C90 C93 1.541(3) .
C90 C91 1.550(3) .
C91 H75 0.9800 .
C91 H76 0.9800 .
C91 H77 0.9800 .
C92 H78 0.9800 .
C92 H79 0.9800 .
C92 H80 0.9800 .
C93 H81 0.9800 .
C93 H82 0.9800 .
C93 H83 0.9800 .
C94 C96 0.939(17) .
C94 C95 1.046(10) .
C94 C101 1.705(12) 3_656
C95 C101 1.063(11) 3_656
C95 C96 1.125(14) .
C95 C100 1.630(15) 3_656
C95 C99 1.643(15) 3_656
C95 C97 1.992(12) .
C95 C99 2.040(16) .
C96 C97 1.476(17) .
C97 C99 0.997(13) .
C97 C98 1.015(11) .
C97 C100 1.252(13) .
C98 C100 1.574(13) .
C98 C99 1.836(9) .
C99 C100 0.947(16) .
C99 C99 1.493(18) 3_656
C99 C95 1.643(15) 3_656
C99 C101 1.817(16) .
C100 C101 1.208(14) .
C100 C95 1.630(15) 3_656
C101 C95 1.063(11) 3_656
C101 C94 1.705(12) 3_656
