#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:07:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178421 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/42/4024210.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_4024210
loop_
_publ_author_name
'Cameron L. Hilton'
'Christopher R. Jamison'
'Hannah K. Zane'
'Benjamin T. King'
_publ_section_title
;
A Triphenylene-Based Triptycene with Large Free Volume Synthesized by
Zirconium-Mediated Biphenylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              405
_journal_page_last               407
_journal_paper_doi               10.1021/jo801643u
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C70 H54'
_chemical_formula_weight         895.13
_chemical_name_systematic
; 
 6,13(2,3-triphenyleno)-6,13(di-1-butyl)-a,c,l,n-tetrabenzopentacene 
;
_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-97
_cell_angle_alpha                92.1210(10)
_cell_angle_beta                 110.4950(10)
_cell_angle_gamma                96.4320(10)
_cell_formula_units_Z            4
_cell_length_a                   14.9216(2)
_cell_length_b                   17.7720(2)
_cell_length_c                   19.3570(2)
_cell_measurement_reflns_used    771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      0.5
_cell_volume                     4761.98(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45460
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         20038
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                12468
_reflns_number_total             20038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801643u_si_002.cif
_cod_data_source_block           ch246_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024210
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_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 0.35457(15) 0.87232(12) -0.03170(12) 0.0230(5) Uani 1 1 d . . .
H1A H 0.2942 0.8911 -0.0511 0.028 Uiso 1 1 calc R . .
C2 C 0.36405(15) 0.81507(11) 0.01487(11) 0.0214(5) Uani 1 1 d . . .
C3 C 0.45398(16) 0.78806(12) 0.04514(12) 0.0239(5) Uani 1 1 d . . .
C4 C 0.53238(16) 0.82136(12) 0.03023(12) 0.0250(5) Uani 1 1 d . . .
H4A H 0.5934 0.8043 0.0524 0.030 Uiso 1 1 calc R . .
C5 C 0.70141(16) 0.90331(12) 0.00743(13) 0.0287(5) Uani 1 1 d . . .
H5A H 0.7117 0.8724 0.0478 0.034 Uiso 1 1 calc R . .
C6 C 0.77981(17) 0.93419(13) -0.00946(15) 0.0371(6) Uani 1 1 d . . .
H6A H 0.8433 0.9256 0.0196 0.045 Uiso 1 1 calc R . .
C7 C 0.76425(18) 0.97841(13) -0.07016(16) 0.0397(7) Uani 1 1 d . . .
H7A H 0.8168 0.9972 -0.0844 0.048 Uiso 1 1 calc R . .
C8 C 0.67348(17) 0.99453(12) -0.10879(14) 0.0324(6) Uani 1 1 d . . .
H8A H 0.6642 1.0256 -0.1490 0.039 Uiso 1 1 calc R . .
C9 C 0.48152(17) 1.03941(12) -0.18396(13) 0.0283(5) Uani 1 1 d . . .
H9A H 0.5341 1.0602 -0.1973 0.034 Uiso 1 1 calc R . .
C10 C 0.39279(17) 1.05972(13) -0.21934(13) 0.0311(5) Uani 1 1 d . . .
H10H H 0.3838 1.0938 -0.2572 0.037 Uiso 1 1 calc R . .
C11 C 0.31489(17) 1.03058(13) -0.20013(14) 0.0339(6) Uani 1 1 d . . .
H11D H 0.2527 1.0446 -0.2249 0.041 Uiso 1 1 calc R . .
C12 C 0.32837(16) 0.98172(13) -0.14548(13) 0.0309(5) Uani 1 1 d . . .
H12S H 0.2748 0.9626 -0.1326 0.037 Uiso 1 1 calc R . .
C13 C 0.43266(15) 0.90412(11) -0.05149(12) 0.0217(5) Uani 1 1 d . . .
C14 C 0.52331(15) 0.88057(12) -0.01764(12) 0.0218(5) Uani 1 1 d . . .
C15 C 0.60675(15) 0.91636(12) -0.03358(12) 0.0235(5) Uani 1 1 d . . .
C16 C 0.59301(15) 0.96601(11) -0.09032(12) 0.0236(5) Uani 1 1 d . . .
C17 C 0.49837(15) 0.98801(11) -0.12764(12) 0.0236(5) Uani 1 1 d . . .
C18 C 0.41922(15) 0.95879(11) -0.10757(12) 0.0226(5) Uani 1 1 d . . .
C19 C 0.19782(16) 0.64069(12) -0.00797(12) 0.0242(5) Uani 1 1 d . . .
H19A H 0.1374 0.6595 -0.0260 0.029 Uiso 1 1 calc R . .
C20 C 0.28065(15) 0.69091(12) 0.02524(12) 0.0219(5) Uani 1 1 d . . .
C21 C 0.37069(15) 0.66398(12) 0.05287(11) 0.0232(5) Uani 1 1 d . . .
C22 C 0.37492(16) 0.58802(12) 0.04274(12) 0.0266(5) Uani 1 1 d . . .
H22A H 0.4362 0.5704 0.0584 0.032 Uiso 1 1 calc R . .
C23 C 0.38554(19) 0.42430(14) 0.03163(14) 0.0371(6) Uani 1 1 d . . .
H23A H 0.4435 0.4583 0.0427 0.045 Uiso 1 1 calc R . .
C24 C 0.3905(2) 0.34806(14) 0.03842(14) 0.0414(6) Uani 1 1 d . . .
H24A H 0.4513 0.3296 0.0531 0.050 Uiso 1 1 calc R . .
C25 C 0.3063(2) 0.29810(14) 0.02368(16) 0.0459(7) Uani 1 1 d . . .
H25A H 0.3097 0.2459 0.0316 0.055 Uiso 1 1 calc R . .
C26 C 0.2180(2) 0.32423(14) -0.00235(15) 0.0422(6) Uani 1 1 d . . .
H26A H 0.1610 0.2890 -0.0141 0.051 Uiso 1 1 calc R . .
C27 C 0.02892(18) 0.37919(13) -0.07042(13) 0.0338(6) Uani 1 1 d . . .
H27A H 0.0309 0.3261 -0.0674 0.041 Uiso 1 1 calc R . .
C28 C -0.05861(18) 0.40485(14) -0.10126(13) 0.0342(6) Uani 1 1 d . . .
H28A H -0.1162 0.3698 -0.1190 0.041 Uiso 1 1 calc R . .
C29 C -0.06316(17) 0.48254(13) -0.10660(13) 0.0315(5) Uani 1 1 d . . .
H29A H -0.1236 0.5006 -0.1280 0.038 Uiso 1 1 calc R . .
C30 C 0.02099(16) 0.53278(13) -0.08045(12) 0.0287(5) Uani 1 1 d . . .
H30A H 0.0177 0.5856 -0.0848 0.034 Uiso 1 1 calc R . .
C31 C 0.20073(16) 0.56165(12) -0.01579(12) 0.0248(5) Uani 1 1 d . . .
C32 C 0.29121(16) 0.53519(12) 0.00973(12) 0.0264(5) Uani 1 1 d . . .
C33 C 0.29615(17) 0.45328(13) 0.00850(12) 0.0287(5) Uani 1 1 d . . .
C34 C 0.20967(18) 0.40174(13) -0.01213(13) 0.0311(5) Uani 1 1 d . . .
C35 C 0.11671(17) 0.42953(13) -0.04291(12) 0.0292(5) Uani 1 1 d . . .
C36 C 0.11187(16) 0.50790(12) -0.04737(12) 0.0255(5) Uani 1 1 d . . .
C37 C 0.29667(16) 0.82663(12) 0.17201(12) 0.0255(5) Uani 1 1 d . . .
H37A H 0.2358 0.8444 0.1520 0.031 Uiso 1 1 calc R . .
C38 C 0.33181(16) 0.78872(11) 0.12600(12) 0.0240(5) Uani 1 1 d . . .
C39 C 0.42049(16) 0.76028(12) 0.15539(12) 0.0247(5) Uani 1 1 d . . .
C40 C 0.46924(16) 0.76762(12) 0.23052(12) 0.0280(5) Uani 1 1 d . . .
H40A H 0.5272 0.7456 0.2504 0.034 Uiso 1 1 calc R . .
C41 C 0.57219(19) 0.78098(15) 0.39105(13) 0.0389(6) Uani 1 1 d . . .
H41A H 0.5922 0.7490 0.3604 0.047 Uiso 1 1 calc R . .
C42 C 0.6239(2) 0.79042(16) 0.46552(14) 0.0469(7) Uani 1 1 d . . .
H42A H 0.6792 0.7653 0.4860 0.056 Uiso 1 1 calc R . .
C43 C 0.5952(2) 0.83700(16) 0.51107(15) 0.0494(8) Uani 1 1 d . . .
H43A H 0.6311 0.8439 0.5627 0.059 Uiso 1 1 calc R . .
C44 C 0.5156(2) 0.87276(15) 0.48158(15) 0.0462(8) Uani 1 1 d . . .
H44A H 0.4969 0.9045 0.5133 0.055 Uiso 1 1 calc R . .
C45 C 0.3461(2) 0.95309(15) 0.41626(16) 0.0454(7) Uani 1 1 d . . .
H45A H 0.3808 0.9605 0.4681 0.054 Uiso 1 1 calc R . .
C46 C 0.2701(2) 0.99221(15) 0.38594(17) 0.0496(8) Uani 1 1 d . . .
H46A H 0.2528 1.0262 0.4167 0.059 Uiso 1 1 calc R . .
C47 C 0.2171(2) 0.98278(15) 0.30977(16) 0.0443(7) Uani 1 1 d . . .
H47A H 0.1648 1.0107 0.2884 0.053 Uiso 1 1 calc R . .
C48 C 0.24254(18) 0.93199(13) 0.26644(15) 0.0370(6) Uani 1 1 d . . .
H48A H 0.2064 0.9248 0.2149 0.044 Uiso 1 1 calc R . .
C49 C 0.34998(17) 0.83962(12) 0.24915(13) 0.0280(5) Uani 1 1 d . . .
C50 C 0.43515(17) 0.80717(12) 0.27888(12) 0.0285(5) Uani 1 1 d . . .
C51 C 0.49074(18) 0.81709(13) 0.35901(13) 0.0341(6) Uani 1 1 d . . .
C52 C 0.4600(2) 0.86371(14) 0.40478(13) 0.0375(6) Uani 1 1 d . . .
C53 C 0.37505(19) 0.90181(13) 0.37310(14) 0.0371(6) Uani 1 1 d . . .
C54 C 0.32032(17) 0.89059(13) 0.29632(13) 0.0310(6) Uani 1 1 d . . .
C55 C 0.28465(15) 0.77685(12) 0.04081(12) 0.0225(5) Uani 1 1 d . . .
C56 C 0.18685(15) 0.80618(12) 0.01013(12) 0.0256(5) Uani 1 1 d . . .
H56A H 0.1970 0.8611 0.0258 0.031 Uiso 1 1 calc R . .
H56B H 0.1445 0.7808 0.0343 0.031 Uiso 1 1 calc R . .
C57 C 0.13155(16) 0.79620(13) -0.07406(13) 0.0302(5) Uani 1 1 d . . .
H57A H 0.1537 0.8399 -0.0970 0.036 Uiso 1 1 calc R . .
H57B H 0.1471 0.7496 -0.0946 0.036 Uiso 1 1 calc R . .
C58 C 0.02321(18) 0.79053(17) -0.09447(16) 0.0467(7) Uani 1 1 d . . .
H58A H 0.0018 0.7481 -0.0697 0.056 Uiso 1 1 calc R . .
H58B H -0.0081 0.7781 -0.1485 0.056 Uiso 1 1 calc R . .
C59 C -0.0114(2) 0.8628(2) -0.07338(17) 0.0612(9) Uani 1 1 d . . .
H59A H -0.0819 0.8549 -0.0885 0.092 Uiso 1 1 calc R . .
H59B H 0.0081 0.9051 -0.0985 0.092 Uiso 1 1 calc R . .
H59C H 0.0175 0.8748 -0.0197 0.092 Uiso 1 1 calc R . .
C60 C 0.45531(15) 0.72433(12) 0.09719(12) 0.0241(5) Uani 1 1 d D A .
C61 C 0.55281(17) 0.69422(15) 0.12953(14) 0.0360(6) Uani 1 1 d D . .
H61A H 0.5678 0.6739 0.0871 0.043 Uiso 0.546(4) 1 calc PR A 1
H61B H 0.6018 0.7388 0.1530 0.043 Uiso 0.546(4) 1 calc PR A 1
H61C H 0.5634 0.6715 0.0878 0.043 Uiso 0.454(4) 1 d PR A 2
H61D H 0.5634 0.6715 0.0878 0.043 Uiso 0.454(4) 1 d PR A 2
C62A C 0.5688(3) 0.6382(2) 0.1814(2) 0.0329(12) Uani 0.546(4) 1 d PD A 1
H62A H 0.5554 0.5876 0.1540 0.039 Uiso 0.546(4) 1 calc PR A 1
H62B H 0.5218 0.6397 0.2068 0.039 Uiso 0.546(4) 1 calc PR A 1
C63A C 0.6705(3) 0.6464(3) 0.2402(3) 0.0430(14) Uani 0.546(4) 1 d PD A 1
H63A H 0.6737 0.6078 0.2763 0.052 Uiso 0.546(4) 1 calc PR A 1
H63B H 0.6866 0.6974 0.2672 0.052 Uiso 0.546(4) 1 calc PR A 1
C62B C 0.6456(4) 0.7353(3) 0.1736(3) 0.0375(15) Uani 0.454(4) 1 d PD A 2
H62C H 0.6354 0.7761 0.2052 0.045 Uiso 0.454(4) 1 calc PR A 2
H62D H 0.6745 0.7601 0.1398 0.045 Uiso 0.454(4) 1 calc PR A 2
C63B C 0.7175(5) 0.6884(4) 0.2227(4) 0.0509(18) Uani 0.454(4) 1 d PD A 2
H63C H 0.7750 0.7245 0.2522 0.061 Uiso 0.454(4) 1 calc PR A 2
H63D H 0.6887 0.6675 0.2581 0.061 Uiso 0.454(4) 1 calc PR A 2
C64 C 0.7479(2) 0.6346(2) 0.1984(2) 0.0657(10) Uani 1 1 d . . .
H64A H 0.7129 0.6236 0.1451 0.079 Uiso 0.546(4) 1 calc PR A 1
H64B H 0.7830 0.5921 0.2182 0.079 Uiso 0.546(4) 1 calc PR A 1
H64C H 0.7938 0.6810 0.2072 0.079 Uiso 0.546(4) 1 calc PR A 1
H64D H 0.7666 0.6501 0.1568 0.079 Uiso 0.454(4) 1 calc PR A 2
H64E H 0.6970 0.5910 0.1817 0.079 Uiso 0.454(4) 1 calc PR A 2
H64F H 0.8041 0.6204 0.2377 0.079 Uiso 0.454(4) 1 calc PR A 2
C65 C 0.65015(15) 0.26915(11) 0.49134(12) 0.0209(5) Uani 1 1 d . . .
H65A H 0.6087 0.2574 0.4413 0.025 Uiso 1 1 calc R . .
C66 C 0.73727(14) 0.24240(10) 0.51500(11) 0.0184(4) Uani 1 1 d . . .
C67 C 0.79913(14) 0.25903(11) 0.58937(12) 0.0188(4) Uani 1 1 d . . .
C68 C 0.76871(14) 0.29836(11) 0.63755(12) 0.0197(4) Uani 1 1 d . . .
H68A H 0.8093 0.3073 0.6881 0.024 Uiso 1 1 calc R . .
C69 C 0.70093(16) 0.37818(12) 0.74137(13) 0.0273(5) Uani 1 1 d . . .
H69A H 0.7552 0.3516 0.7601 0.033 Uiso 1 1 calc R . .
C70 C 0.67656(17) 0.42243(13) 0.78985(14) 0.0320(5) Uani 1 1 d . . .
H70A H 0.7132 0.4264 0.8414 0.038 Uiso 1 1 calc R . .
C71 C 0.5970(2) 0.46148(16) 0.76210(15) 0.0462(7) Uani 1 1 d . . .
H71A H 0.5807 0.4940 0.7947 0.055 Uiso 1 1 calc R . .
C72 C 0.5425(2) 0.45321(16) 0.68853(16) 0.0467(7) Uani 1 1 d . . .
H72A H 0.4874 0.4791 0.6710 0.056 Uiso 1 1 calc R . .
C73 C 0.42258(18) 0.43288(15) 0.52921(15) 0.0383(6) Uani 1 1 d . . .
H73A H 0.4040 0.4641 0.5613 0.046 Uiso 1 1 calc R . .
C74 C 0.36749(18) 0.42336(16) 0.45551(16) 0.0431(7) Uani 1 1 d . . .
H74A H 0.3113 0.4478 0.4370 0.052 Uiso 1 1 calc R . .
C75 C 0.39370(17) 0.37784(15) 0.40766(15) 0.0375(6) Uani 1 1 d . . .
H75A H 0.3558 0.3716 0.3564 0.045 Uiso 1 1 calc R . .
C76 C 0.47360(16) 0.34236(13) 0.43430(13) 0.0303(5) Uani 1 1 d . . .
H76A H 0.4906 0.3114 0.4010 0.036 Uiso 1 1 calc R . .
C77 C 0.61947(14) 0.31360(11) 0.53868(12) 0.0208(5) Uani 1 1 d . . .
C78 C 0.67805(15) 0.32591(11) 0.61355(12) 0.0211(5) Uani 1 1 d . . .
C79 C 0.64823(15) 0.37097(11) 0.66493(12) 0.0218(5) Uani 1 1 d . . .
C80 C 0.56544(16) 0.40742(12) 0.63772(13) 0.0276(5) Uani 1 1 d . . .
C81 C 0.50663(16) 0.39729(13) 0.55877(14) 0.0294(5) Uani 1 1 d . . .
C82 C 0.53200(15) 0.35029(12) 0.51016(13) 0.0247(5) Uani 1 1 d . . .
C83 C 0.88497(14) 0.30900(11) 0.41903(11) 0.0180(4) Uani 1 1 d . . .
H83A H 0.8426 0.2964 0.3693 0.022 Uiso 1 1 calc R . .
C84 C 0.86907(14) 0.26963(11) 0.47407(12) 0.0188(4) Uani 1 1 d . . .
C85 C 0.93094(14) 0.28789(11) 0.54825(11) 0.0175(4) Uani 1 1 d . . .
C86 C 1.00649(14) 0.34497(11) 0.56453(12) 0.0190(4) Uani 1 1 d . . .
H86A H 1.0476 0.3576 0.6146 0.023 Uiso 1 1 calc R . .
C87 C 1.17161(15) 0.46351(12) 0.60021(13) 0.0259(5) Uani 1 1 d . . .
H87A H 1.1615 0.4355 0.6383 0.031 Uiso 1 1 calc R . .
C88 C 1.24876(16) 0.51995(12) 0.61822(13) 0.0279(5) Uani 1 1 d . . .
H88A H 1.2911 0.5312 0.6681 0.033 Uiso 1 1 calc R . .
C89 C 1.26411(16) 0.56064(12) 0.56206(13) 0.0268(5) Uani 1 1 d . . .
H89A H 1.3179 0.5992 0.5738 0.032 Uiso 1 1 calc R . .
C90 C 1.20257(15) 0.54551(11) 0.49056(13) 0.0236(5) Uani 1 1 d . . .
H90A H 1.2138 0.5744 0.4533 0.028 Uiso 1 1 calc R . .
C91 C 1.06385(17) 0.51631(12) 0.33777(13) 0.0300(5) Uani 1 1 d . . .
H91A H 1.1158 0.5564 0.3494 0.036 Uiso 1 1 calc R . .
C92 C 0.99935(18) 0.50339(13) 0.26606(14) 0.0352(6) Uani 1 1 d . . .
H92A H 1.0061 0.5350 0.2292 0.042 Uiso 1 1 calc R . .
C93 C 0.92423(18) 0.44376(13) 0.24794(13) 0.0337(6) Uani 1 1 d . . .
H93A H 0.8800 0.4339 0.1985 0.040 Uiso 1 1 calc R . .
C94 C 0.91440(16) 0.39917(12) 0.30195(13) 0.0278(5) Uani 1 1 d . . .
H94A H 0.8634 0.3581 0.2889 0.033 Uiso 1 1 calc R . .
C95 C 0.96299(14) 0.36806(11) 0.43441(12) 0.0188(4) Uani 1 1 d . . .
C96 C 1.02481(14) 0.38573(10) 0.50821(12) 0.0183(4) Uani 1 1 d . . .
C97 C 1.10711(14) 0.44595(11) 0.52691(12) 0.0192(4) Uani 1 1 d . . .
C98 C 1.12228(15) 0.48778(11) 0.47042(12) 0.0203(5) Uani 1 1 d . . .
C99 C 1.05522(15) 0.47202(11) 0.39433(12) 0.0212(5) Uani 1 1 d . . .
C100 C 0.97754(15) 0.41242(11) 0.37613(12) 0.0202(4) Uani 1 1 d . . .
C101 C 0.82942(14) 0.07068(11) 0.46845(12) 0.0202(4) Uani 1 1 d . . .
H10A H 0.7926 0.0605 0.4172 0.024 Uiso 1 1 calc R . .
C102 C 0.83427(14) 0.14087(11) 0.50255(12) 0.0193(4) Uani 1 1 d . . .
C103 C 0.89578(14) 0.15907(11) 0.57660(12) 0.0195(4) Uani 1 1 d . . .
C104 C 0.94728(14) 0.10487(11) 0.61487(12) 0.0207(4) Uani 1 1 d . . .
H10B H 0.9912 0.1180 0.6640 0.025 Uiso 1 1 calc R . .
C105 C 1.03380(16) -0.01582(13) 0.70384(13) 0.0301(5) Uani 1 1 d . . .
H10C H 1.0427 0.0341 0.7266 0.036 Uiso 1 1 calc R . .
C106 C 1.07273(17) -0.07274(13) 0.74648(14) 0.0332(6) Uani 1 1 d . . .
H10D H 1.1069 -0.0621 0.7981 0.040 Uiso 1 1 calc R . .
C107 C 1.06189(17) -0.14535(13) 0.71392(14) 0.0338(6) Uani 1 1 d . . .
H10E H 1.0903 -0.1844 0.7428 0.041 Uiso 1 1 calc R . .
C108 C 1.00996(17) -0.16070(13) 0.63978(14) 0.0304(5) Uani 1 1 d . . .
H10F H 1.0024 -0.2109 0.6181 0.036 Uiso 1 1 calc R . .
C109 C 0.89329(16) -0.19569(12) 0.48194(13) 0.0274(5) Uani 1 1 d . . .
H10G H 0.9212 -0.2352 0.5104 0.033 Uiso 1 1 calc R . .
C110 C 0.83853(16) -0.21213(13) 0.40840(14) 0.0297(5) Uani 1 1 d . . .
H11A H 0.8282 -0.2626 0.3865 0.036 Uiso 1 1 calc R . .
C111 C 0.79805(16) -0.15431(12) 0.36576(13) 0.0275(5) Uani 1 1 d . . .
H11B H 0.7611 -0.1652 0.3146 0.033 Uiso 1 1 calc R . .
C112 C 0.81185(15) -0.08189(12) 0.39807(13) 0.0249(5) Uani 1 1 d . . .
H11C H 0.7840 -0.0431 0.3686 0.030 Uiso 1 1 calc R . .
C113 C 0.87825(14) 0.01331(11) 0.50821(12) 0.0204(5) Uani 1 1 d . . .
C114 C 0.93662(14) 0.03029(11) 0.58308(12) 0.0205(4) Uani 1 1 d . . .
C115 C 0.98146(15) -0.02955(11) 0.62773(12) 0.0227(5) Uani 1 1 d . . .
C116 C 0.96738(15) -0.10436(12) 0.59461(12) 0.0227(5) Uani 1 1 d . . .
C117 C 0.90914(15) -0.12186(11) 0.51630(12) 0.0219(5) Uani 1 1 d . . .
C118 C 0.86577(14) -0.06353(11) 0.47319(12) 0.0209(5) Uani 1 1 d . . .
C119 C 0.78390(14) 0.20704(11) 0.46417(11) 0.0190(4) Uani 1 1 d . . .
C120 C 0.71520(14) 0.18666(11) 0.38485(11) 0.0210(5) Uani 1 1 d . . .
H12A H 0.7517 0.1673 0.3556 0.025 Uiso 1 1 calc R . .
H12B H 0.6911 0.2335 0.3636 0.025 Uiso 1 1 calc R . .
C121 C 0.62772(14) 0.12683(11) 0.37619(12) 0.0223(5) Uani 1 1 d . . .
H12C H 0.6461 0.0756 0.3716 0.027 Uiso 1 1 calc R . .
H12D H 0.6117 0.1309 0.4216 0.027 Uiso 1 1 calc R . .
C122 C 0.53939(16) 0.13491(13) 0.31046(13) 0.0310(5) Uani 1 1 d . . .
H12E H 0.5543 0.1283 0.2648 0.037 Uiso 1 1 calc R . .
H12F H 0.5225 0.1869 0.3137 0.037 Uiso 1 1 calc R . .
C123 C 0.45257(17) 0.07745(15) 0.30502(14) 0.0385(6) Uani 1 1 d . . .
H12G H 0.3972 0.0853 0.2614 0.058 Uiso 1 1 calc R . .
H12H H 0.4366 0.0844 0.3496 0.058 Uiso 1 1 calc R . .
H12I H 0.4683 0.0258 0.3005 0.058 Uiso 1 1 calc R . .
C124 C 0.90277(14) 0.24163(11) 0.60538(11) 0.0191(4) Uani 1 1 d . . .
C125 C 0.97232(15) 0.26190(11) 0.68470(11) 0.0201(4) Uani 1 1 d . . .
H12J H 0.9762 0.3172 0.6963 0.024 Uiso 1 1 calc R . .
H12Z H 1.0373 0.2519 0.6872 0.024 Uiso 1 1 calc R . .
C126 C 0.94786(15) 0.22009(12) 0.74551(12) 0.0239(5) Uani 1 1 d . . .
H12K H 0.9075 0.2499 0.7639 0.029 Uiso 1 1 calc R . .
H12L H 0.9096 0.1702 0.7238 0.029 Uiso 1 1 calc R . .
C127 C 1.03700(16) 0.20781(13) 0.81012(12) 0.0285(5) Uani 1 1 d . . .
H12M H 1.0743 0.2578 0.8327 0.034 Uiso 1 1 calc R . .
H12N H 1.0783 0.1792 0.7915 0.034 Uiso 1 1 calc R . .
C140 C 0.5496(3) 0.2993(2) 0.2081(2) 0.0863(13) Uani 1 1 d . . .
H14A H 0.5131 0.2620 0.2249 0.104 Uiso 1 1 calc R . .
C128 C 1.01276(19) 0.16473(14) 0.86903(14) 0.0406(6) Uani 1 1 d . . .
H12O H 1.0725 0.1589 0.9096 0.061 Uiso 1 1 calc R . .
H12P H 0.9777 0.1145 0.8474 0.061 Uiso 1 1 calc R . .
H12Q H 0.9724 0.1931 0.8880 0.061 Uiso 1 1 calc R . .
C141 C 0.6616(2) 0.3336(3) 0.14858(17) 0.0788(13) Uani 1 1 d . . .
H14B H 0.7045 0.3208 0.1248 0.095 Uiso 1 1 calc R . .
C129 C 0.6104(3) 0.2776(2) 0.1731(2) 0.0889(14) Uani 1 1 d . . .
H12R H 0.6167 0.2256 0.1662 0.107 Uiso 1 1 calc R . .
C151 C 0.2370(2) 0.21903(19) 0.2552(2) 0.0642(9) Uani 1 1 d . . .
H15A H 0.2610 0.1714 0.2603 0.077 Uiso 1 1 calc R . .
C142 C 0.6492(2) 0.4082(2) 0.15931(19) 0.0678(10) Uani 1 1 d . . .
H14C H 0.6832 0.4472 0.1422 0.081 Uiso 1 1 calc R . .
C143 C 0.5897(2) 0.42618(19) 0.19364(19) 0.0616(9) Uani 1 1 d . . .
H14D H 0.5815 0.4778 0.2004 0.074 Uiso 1 1 calc R . .
C152 C 0.1835(2) 0.2390(2) 0.2959(2) 0.0646(9) Uani 1 1 d . . .
H15B H 0.1703 0.2057 0.3295 0.078 Uiso 1 1 calc R . .
C153 C 0.1486(2) 0.3087(2) 0.28746(18) 0.0645(9) Uani 1 1 d . . .
H15C H 0.1105 0.3230 0.3149 0.077 Uiso 1 1 calc R . .
C154 C 0.1689(2) 0.3567(2) 0.2399(2) 0.0682(10) Uani 1 1 d . . .
H15D H 0.1453 0.4045 0.2348 0.082 Uiso 1 1 calc R . .
C155 C 0.2564(2) 0.2681(2) 0.20656(19) 0.0677(10) Uani 1 1 d . . .
H15E H 0.2932 0.2540 0.1780 0.081 Uiso 1 1 calc R . .
C156 C 0.2225(3) 0.3368(2) 0.19979(19) 0.0694(10) Uani 1 1 d . . .
H15F H 0.2363 0.3707 0.1669 0.083 Uiso 1 1 calc R . .
C157 C 0.5426(3) 0.3731(2) 0.21811(18) 0.0696(10) Uani 1 1 d . . .
H15G H 0.5023 0.3875 0.2436 0.084 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C2 C1 C13 121.5(2) . . ?
C1 C2 C3 119.52(18) . . ?
C1 C2 C55 126.00(19) . . ?
C3 C2 C55 114.46(18) . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 C60 125.6(2) . . ?
C2 C3 C60 114.38(17) . . ?
C3 C4 C14 120.9(2) . . ?
C6 C5 C15 121.8(2) . . ?
C5 C6 C7 119.1(2) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 C16 121.6(2) . . ?
C10 C9 C17 122.16(19) . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 119.7(2) . . ?
C11 C12 C18 122.2(2) . . ?
C14 C13 C1 118.70(19) . . ?
C14 C13 C18 120.12(18) . . ?
C1 C13 C18 121.16(19) . . ?
C13 C14 C4 119.20(18) . . ?
C13 C14 C15 119.68(19) . . ?
C4 C14 C15 121.10(19) . . ?
C16 C15 C5 118.54(18) . . ?
C16 C15 C14 119.86(19) . . ?
C5 C15 C14 121.60(19) . . ?
C15 C16 C8 118.6(2) . . ?
C15 C16 C17 120.04(18) . . ?
C8 C16 C17 121.3(2) . . ?
C18 C17 C9 118.0(2) . . ?
C18 C17 C16 119.99(19) . . ?
C9 C17 C16 122.05(18) . . ?
C12 C18 C17 118.0(2) . . ?
C12 C18 C13 122.16(18) . . ?
C17 C18 C13 119.77(19) . . ?
C20 C19 C31 121.4(2) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 C55 125.4(2) . . ?
C21 C20 C55 114.43(18) . . ?
C22 C21 C20 119.09(19) . . ?
C22 C21 C60 126.0(2) . . ?
C20 C21 C60 114.72(18) . . ?
C21 C22 C32 122.0(2) . . ?
C24 C23 C33 121.5(2) . . ?
C23 C24 C25 119.7(3) . . ?
C26 C25 C24 120.0(2) . . ?
C25 C26 C34 122.0(2) . . ?
C28 C27 C35 121.9(2) . . ?
C27 C28 C29 120.0(2) . . ?
C30 C29 C28 119.3(2) . . ?
C29 C30 C36 121.8(2) . . ?
C32 C31 C19 118.39(19) . . ?
C32 C31 C36 120.4(2) . . ?
C19 C31 C36 121.2(2) . . ?
C31 C32 C22 119.0(2) . . ?
C31 C32 C33 119.68(19) . . ?
C22 C32 C33 121.0(2) . . ?
C23 C33 C34 118.9(2) . . ?
C23 C33 C32 121.5(2) . . ?
C34 C33 C32 119.5(2) . . ?
C26 C34 C33 117.6(2) . . ?
C26 C34 C35 122.5(2) . . ?
C33 C34 C35 119.9(2) . . ?
C36 C35 C27 118.0(2) . . ?
C36 C35 C34 120.4(2) . . ?
C27 C35 C34 121.7(2) . . ?
C35 C36 C30 119.0(2) . . ?
C35 C36 C31 119.3(2) . . ?
C30 C36 C31 121.7(2) . . ?
C38 C37 C49 121.0(2) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 C55 125.7(2) . . ?
C39 C38 C55 114.31(18) . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 C60 125.8(2) . . ?
C38 C39 C60 114.67(19) . . ?
C39 C40 C50 121.4(2) . . ?
C42 C41 C51 121.8(3) . . ?
C41 C42 C43 119.7(3) . . ?
C44 C43 C42 120.0(3) . . ?
C43 C44 C52 121.7(3) . . ?
C46 C45 C53 122.1(3) . . ?
C45 C46 C47 120.6(3) . . ?
C48 C47 C46 118.6(3) . . ?
C47 C48 C54 122.0(3) . . ?
C50 C49 C37 118.8(2) . . ?
C50 C49 C54 120.2(2) . . ?
C37 C49 C54 120.8(2) . . ?
C49 C50 C40 118.9(2) . . ?
C49 C50 C51 120.5(2) . . ?
C40 C50 C51 120.5(2) . . ?
C41 C51 C52 119.1(2) . . ?
C41 C51 C50 121.8(2) . . ?
C52 C51 C50 119.0(2) . . ?
C51 C52 C44 117.7(3) . . ?
C51 C52 C53 120.4(2) . . ?
C44 C52 C53 121.8(2) . . ?
C45 C53 C54 117.5(3) . . ?
C45 C53 C52 122.0(2) . . ?
C54 C53 C52 120.4(2) . . ?
C48 C54 C53 119.1(2) . . ?
C48 C54 C49 121.6(2) . . ?
C53 C54 C49 119.2(2) . . ?
C56 C55 C20 114.38(17) . . ?
C56 C55 C2 115.62(17) . . ?
C20 C55 C2 106.07(16) . . ?
C56 C55 C38 113.47(17) . . ?
C20 C55 C38 103.03(16) . . ?
C2 C55 C38 102.86(16) . . ?
C55 C56 C57 118.44(18) . . ?
C58 C57 C56 112.94(19) . . ?
C57 C58 C59 114.2(2) . . ?
C21 C60 C61 114.59(19) . . ?
C21 C60 C3 105.30(17) . . ?
C61 C60 C3 114.48(17) . . ?
C21 C60 C39 103.71(16) . . ?
C61 C60 C39 114.46(19) . . ?
C3 C60 C39 102.96(17) . . ?
C62A C61 C62B 88.9(3) . . ?
C62A C61 C60 122.3(2) . . ?
C62B C61 C60 128.7(3) . . ?
C61 C62A C63A 115.4(3) . . ?
C62A C63A C64 108.5(4) . . ?
C61 C62B C63B 115.7(4) . . ?
C64 C63B C62B 123.4(6) . . ?
C63B C64 C63A 42.2(4) . . ?
C66 C65 C77 122.4(2) . . ?
C65 C66 C67 119.29(18) . . ?
C65 C66 C119 125.11(19) . . ?
C67 C66 C119 114.64(17) . . ?
C68 C67 C66 119.50(19) . . ?
C68 C67 C124 125.31(19) . . ?
C66 C67 C124 114.42(17) . . ?
C67 C68 C78 121.5(2) . . ?
C70 C69 C79 122.0(2) . . ?
C69 C70 C71 118.7(2) . . ?
C72 C71 C70 120.4(2) . . ?
C71 C72 C80 121.9(2) . . ?
C74 C73 C81 121.6(2) . . ?
C73 C74 C75 120.0(2) . . ?
C76 C75 C74 120.0(2) . . ?
C75 C76 C82 121.8(2) . . ?
C78 C77 C65 118.28(19) . . ?
C78 C77 C82 120.14(19) . . ?
C65 C77 C82 121.5(2) . . ?
C77 C78 C68 118.84(19) . . ?
C77 C78 C79 120.07(19) . . ?
C68 C78 C79 120.97(19) . . ?
C80 C79 C69 119.0(2) . . ?
C80 C79 C78 119.9(2) . . ?
C69 C79 C78 121.2(2) . . ?
C79 C80 C72 117.8(2) . . ?
C79 C80 C81 119.79(19) . . ?
C72 C80 C81 122.4(2) . . ?
C82 C81 C73 118.2(2) . . ?
C82 C81 C80 120.3(2) . . ?
C73 C81 C80 121.5(2) . . ?
C81 C82 C76 118.5(2) . . ?
C81 C82 C77 119.6(2) . . ?
C76 C82 C77 121.9(2) . . ?
C84 C83 C95 121.64(19) . . ?
C83 C84 C85 119.93(17) . . ?
C83 C84 C119 126.00(19) . . ?
C85 C84 C119 113.99(16) . . ?
C86 C85 C84 119.51(17) . . ?
C86 C85 C124 125.56(19) . . ?
C84 C85 C124 114.88(16) . . ?
C85 C86 C96 121.4(2) . . ?
C88 C87 C97 121.88(19) . . ?
C87 C88 C89 119.1(2) . . ?
C90 C89 C88 120.57(19) . . ?
C89 C90 C98 121.59(19) . . ?
C92 C91 C99 122.1(2) . . ?
C91 C92 C93 119.6(2) . . ?
C94 C93 C92 119.6(2) . . ?
C93 C94 C100 122.0(2) . . ?
C96 C95 C83 118.29(17) . . ?
C96 C95 C100 119.97(17) . . ?
C83 C95 C100 121.68(19) . . ?
C95 C96 C86 119.25(17) . . ?
C95 C96 C97 120.37(17) . . ?
C86 C96 C97 120.38(19) . . ?
C87 C97 C98 118.88(18) . . ?
C87 C97 C96 121.52(17) . . ?
C98 C97 C96 119.60(19) . . ?
C97 C98 C90 118.0(2) . . ?
C97 C98 C99 120.00(17) . . ?
C90 C98 C99 121.97(18) . . ?
C91 C99 C100 118.3(2) . . ?
C91 C99 C98 121.50(18) . . ?
C100 C99 C98 120.23(17) . . ?
C94 C100 C99 118.37(18) . . ?
C94 C100 C95 121.88(18) . . ?
C99 C100 C95 119.72(19) . . ?
C102 C101 C113 121.2(2) . . ?
C101 C102 C103 119.92(19) . . ?
C101 C102 C119 125.12(19) . . ?
C103 C102 C119 114.70(17) . . ?
C104 C103 C102 119.28(18) . . ?
C104 C103 C124 125.94(19) . . ?
C102 C103 C124 114.68(18) . . ?
C103 C104 C114 121.7(2) . . ?
C106 C105 C115 121.8(2) . . ?
C105 C106 C107 119.8(2) . . ?
C108 C107 C106 119.7(2) . . ?
C107 C108 C116 122.2(2) . . ?
C110 C109 C117 121.6(2) . . ?
C109 C110 C111 119.7(2) . . ?
C112 C111 C110 119.8(2) . . ?
C111 C112 C118 121.9(2) . . ?
C114 C113 C101 118.89(19) . . ?
C114 C113 C118 120.19(19) . . ?
C101 C113 C118 120.9(2) . . ?
C113 C114 C104 118.65(19) . . ?
C113 C114 C115 120.33(19) . . ?
C104 C114 C115 121.0(2) . . ?
C105 C115 C116 118.58(19) . . ?
C105 C115 C114 121.71(19) . . ?
C116 C115 C114 119.6(2) . . ?
C108 C116 C115 117.9(2) . . ?
C108 C116 C117 121.8(2) . . ?
C115 C116 C117 120.30(19) . . ?
C109 C117 C118 118.5(2) . . ?
C109 C117 C116 121.64(19) . . ?
C118 C117 C116 119.86(18) . . ?
C112 C118 C117 118.41(19) . . ?
C112 C118 C113 121.96(19) . . ?
C117 C118 C113 119.6(2) . . ?
C120 C119 C102 114.63(17) . . ?
C120 C119 C66 113.98(17) . . ?
C102 C119 C66 107.85(16) . . ?
C120 C119 C84 115.27(16) . . ?
C102 C119 C84 103.12(16) . . ?
C66 C119 C84 100.54(15) . . ?
C119 C120 C121 114.68(16) . . ?
C122 C121 C120 113.81(17) . . ?
C121 C122 C123 112.85(19) . . ?
C125 C124 C103 114.53(17) . . ?
C125 C124 C67 115.60(16) . . ?
C103 C124 C67 107.17(16) . . ?
C125 C124 C85 113.35(15) . . ?
C103 C124 C85 103.62(15) . . ?
C67 C124 C85 101.07(15) . . ?
C124 C125 C126 116.74(16) . . ?
C127 C126 C125 112.81(17) . . ?
C126 C127 C128 112.70(18) . . ?
C157 C140 C129 119.8(3) . . ?
C142 C141 C129 118.6(3) . . ?
C140 C129 C141 118.5(3) . . ?
C152 C151 C155 120.2(3) . . ?
C143 C142 C141 120.6(3) . . ?
C157 C143 C142 120.7(3) . . ?
C151 C152 C153 119.0(3) . . ?
C154 C153 C152 120.2(3) . . ?
C156 C154 C153 120.6(3) . . ?
C156 C155 C151 119.9(3) . . ?
C154 C156 C155 120.2(3) . . ?
C143 C157 C140 121.9(3) . . ?
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 C2 1.371(3) . ?
C1 C13 1.416(3) . ?
C2 C3 1.410(3) . ?
C2 C55 1.542(3) . ?
C3 C4 1.377(3) . ?
C3 C60 1.541(3) . ?
C4 C14 1.414(3) . ?
C5 C6 1.383(3) . ?
C5 C15 1.407(3) . ?
C6 C7 1.404(4) . ?
C7 C8 1.367(3) . ?
C8 C16 1.416(3) . ?
C9 C10 1.357(3) . ?
C9 C17 1.421(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.368(3) . ?
C12 C18 1.411(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.460(3) . ?
C14 C15 1.468(3) . ?
C15 C16 1.408(3) . ?
C16 C17 1.449(3) . ?
C17 C18 1.419(3) . ?
C19 C20 1.375(3) . ?
C19 C31 1.414(3) . ?
C20 C21 1.407(3) . ?
C20 C55 1.536(3) . ?
C21 C22 1.369(3) . ?
C21 C60 1.533(3) . ?
C22 C32 1.409(3) . ?
C23 C24 1.374(3) . ?
C23 C33 1.413(3) . ?
C24 C25 1.389(4) . ?
C25 C26 1.377(4) . ?
C26 C34 1.411(3) . ?
C27 C28 1.370(3) . ?
C27 C35 1.419(3) . ?
C28 C29 1.396(3) . ?
C29 C30 1.379(3) . ?
C30 C36 1.411(3) . ?
C31 C32 1.407(3) . ?
C31 C36 1.466(3) . ?
C32 C33 1.465(3) . ?
C33 C34 1.418(3) . ?
C34 C35 1.456(3) . ?
C35 C36 1.407(3) . ?
C37 C38 1.373(3) . ?
C37 C49 1.420(3) . ?
C38 C39 1.405(3) . ?
C38 C55 1.545(3) . ?
C39 C40 1.373(3) . ?
C39 C60 1.542(3) . ?
C40 C50 1.412(3) . ?
C41 C42 1.370(3) . ?
C41 C51 1.396(4) . ?
C42 C43 1.392(4) . ?
C43 C44 1.365(4) . ?
C44 C52 1.419(4) . ?
C45 C46 1.363(4) . ?
C45 C53 1.414(4) . ?
C46 C47 1.401(4) . ?
C47 C48 1.381(3) . ?
C48 C54 1.406(4) . ?
C49 C50 1.398(3) . ?
C49 C54 1.470(3) . ?
C50 C51 1.473(3) . ?
C51 C52 1.413(3) . ?
C52 C53 1.456(4) . ?
C53 C54 1.417(3) . ?
C55 C56 1.530(3) . ?
C56 C57 1.540(3) . ?
C57 C58 1.514(3) . ?
C58 C59 1.530(4) . ?
C60 C61 1.535(3) . ?
C61 C62A 1.420(5) . ?
C61 C62B 1.442(5) . ?
C62A C63A 1.533(6) . ?
C63A C64 1.651(6) . ?
C62B C63B 1.515(8) . ?
C63B C64 1.248(7) . ?
C65 C66 1.365(3) . ?
C65 C77 1.412(3) . ?
C66 C67 1.410(3) . ?
C66 C119 1.542(3) . ?
C67 C68 1.372(3) . ?
C67 C124 1.537(3) . ?
C68 C78 1.418(3) . ?
C69 C70 1.371(3) . ?
C69 C79 1.405(3) . ?
C70 C71 1.395(4) . ?
C71 C72 1.363(4) . ?
C72 C80 1.409(3) . ?
C73 C74 1.367(4) . ?
C73 C81 1.415(3) . ?
C74 C75 1.391(4) . ?
C75 C76 1.359(3) . ?
C76 C82 1.413(3) . ?
C77 C78 1.400(3) . ?
C77 C82 1.465(3) . ?
C78 C79 1.469(3) . ?
C79 C80 1.404(3) . ?
C80 C81 1.464(3) . ?
C81 C82 1.410(3) . ?
C83 C84 1.370(3) . ?
C83 C95 1.416(3) . ?
C84 C85 1.411(3) . ?
C84 C119 1.545(2) . ?
C85 C86 1.368(3) . ?
C85 C124 1.546(3) . ?
C86 C96 1.418(3) . ?
C87 C88 1.374(3) . ?
C87 C97 1.407(3) . ?
C88 C89 1.397(3) . ?
C89 C90 1.363(3) . ?
C90 C98 1.417(3) . ?
C91 C92 1.377(3) . ?
C91 C99 1.405(3) . ?
C92 C93 1.391(3) . ?
C93 C94 1.373(3) . ?
C94 C100 1.408(3) . ?
C95 C96 1.403(3) . ?
C95 C100 1.463(3) . ?
C96 C97 1.466(3) . ?
C97 C98 1.413(3) . ?
C98 C99 1.457(3) . ?
C99 C100 1.415(3) . ?
C101 C102 1.372(3) . ?
C101 C113 1.412(3) . ?
C102 C103 1.407(3) . ?
C102 C119 1.540(3) . ?
C103 C104 1.374(3) . ?
C103 C124 1.529(3) . ?
C104 C114 1.409(3) . ?
C105 C106 1.378(3) . ?
C105 C115 1.402(3) . ?
C106 C107 1.382(3) . ?
C107 C108 1.371(3) . ?
C108 C116 1.410(3) . ?
C109 C110 1.371(3) . ?
C109 C117 1.406(3) . ?
C110 C111 1.398(3) . ?
C111 C112 1.371(3) . ?
C112 C118 1.398(3) . ?
C113 C114 1.405(3) . ?
C113 C118 1.465(3) . ?
C114 C115 1.466(3) . ?
C115 C116 1.415(3) . ?
C116 C117 1.460(3) . ?
C117 C118 1.423(3) . ?
C119 C120 1.521(3) . ?
C120 C121 1.544(3) . ?
C121 C122 1.503(3) . ?
C122 C123 1.527(3) . ?
C124 C125 1.524(3) . ?
C125 C126 1.541(3) . ?
C126 C127 1.517(3) . ?
C127 C128 1.519(3) . ?
C140 C157 1.341(5) . ?
C140 C129 1.384(6) . ?
C141 C142 1.376(5) . ?
C141 C129 1.386(6) . ?
C151 C152 1.366(4) . ?
C151 C155 1.389(5) . ?
C142 C143 1.339(5) . ?
C143 C157 1.314(5) . ?
C152 C153 1.390(5) . ?
C153 C154 1.365(5) . ?
C154 C156 1.359(5) . ?
C155 C156 1.366(5) . ?
