#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105036.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_7105036
loop_
_publ_author_name
'Lin, Sheng-Hsun'
'Wu, Fang-Iy'
'Liu, Rai-Shung'
_publ_section_title
;
 Synthesis, photophysical properties and color tuning of highly
 fluorescent 9,10-disubstituted-2,3,6,7-tetraphenylanthracene.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6961
_journal_page_last               6963
_journal_paper_doi               10.1039/b912289c
_journal_year                    2009
_chemical_formula_sum            'C86 H98'
_chemical_formula_weight         1131.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8988(11)
_cell_length_b                   18.7150(12)
_cell_length_c                   24.6740(17)
_cell_measurement_reflns_used    7601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     7747.7(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64327
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7141
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Lump
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         15902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1332P)²+7.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2799
_reflns_number_gt                9125
_reflns_number_total             15902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912289c.txt
_cod_data_source_block           090226lts
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.17560(17) -0.05546(16) 0.93071(12) 0.0157(6) Uani 1 1 d . . .
C2 C 0.15503(17) 0.01086(16) 0.90297(12) 0.0147(6) Uani 1 1 d . . .
C3 C 0.09065(17) 0.04832(16) 0.91697(12) 0.0152(6) Uani 1 1 d . . .
H3 H 0.0769 0.0919 0.8985 0.018 Uiso 1 1 calc R . .
C4 C 0.04351(17) 0.02520(15) 0.95771(12) 0.0129(6) Uani 1 1 d . . .
C5 C 0.06472(17) -0.04071(15) 0.98569(12) 0.0138(6) Uani 1 1 d . . .
C6 C 0.13113(17) -0.07936(16) 0.97041(12) 0.0165(6) Uani 1 1 d . . .
H6 H 0.1454 -0.1233 0.9883 0.020 Uiso 1 1 calc R . .
C7 C -0.02084(17) 0.06589(16) 0.97269(12) 0.0150(6) Uani 1 1 d . . .
C8 C -0.04134(17) 0.13341(16) 0.94916(12) 0.0149(6) Uani 1 1 d . . .
C9 C -0.06441(17) 0.19234(16) 0.93433(12) 0.0148(6) Uani 1 1 d . . .
C10 C 0.24247(17) -0.10205(16) 0.91765(12) 0.0159(6) Uani 1 1 d . . .
C11 C 0.30247(18) -0.12116(16) 0.95861(13) 0.0177(7) Uani 1 1 d . . .
H11 H 0.2992 -0.1061 0.9950 0.021 Uiso 1 1 calc R . .
C12 C 0.36726(19) -0.16208(17) 0.94708(13) 0.0205(7) Uani 1 1 d . . .
H12 H 0.4073 -0.1746 0.9759 0.025 Uiso 1 1 calc R . .
C13 C 0.37450(19) -0.18475(17) 0.89498(13) 0.0219(7) Uani 1 1 d . . .
C14 C 0.31350(18) -0.16668(18) 0.85393(13) 0.0215(7) Uani 1 1 d . . .
H14 H 0.3166 -0.1828 0.8177 0.026 Uiso 1 1 calc R . .
C15 C 0.24857(18) -0.12595(17) 0.86443(13) 0.0189(7) Uani 1 1 d . . .
H15 H 0.2082 -0.1142 0.8356 0.023 Uiso 1 1 calc R . .
C16 C 0.44726(19) -0.22651(19) 0.87968(14) 0.0261(8) Uani 1 1 d . . .
C17 C 0.5056(2) -0.2437(3) 0.93000(17) 0.0445(11) Uani 1 1 d . . .
H17A H 0.5516 -0.2693 0.9189 0.067 Uiso 1 1 calc R . .
H17B H 0.4790 -0.2736 0.9550 0.067 Uiso 1 1 calc R . .
H17C H 0.5235 -0.1991 0.9484 0.067 Uiso 1 1 calc R . .
C18 C 0.4212(2) -0.2957(2) 0.85103(16) 0.0352(9) Uani 1 1 d . . .
H18A H 0.4682 -0.3221 0.8425 0.053 Uiso 1 1 calc R . .
H18B H 0.3867 -0.2849 0.8172 0.053 Uiso 1 1 calc R . .
H18C H 0.3917 -0.3247 0.8749 0.053 Uiso 1 1 calc R . .
C19 C 0.4914(2) -0.1807(2) 0.84277(19) 0.0447(11) Uani 1 1 d . . .
H19A H 0.5083 -0.1361 0.8616 0.067 Uiso 1 1 calc R . .
H19B H 0.4563 -0.1696 0.8093 0.067 Uiso 1 1 calc R . .
H19C H 0.5384 -0.2065 0.8335 0.067 Uiso 1 1 calc R . .
C20 C 0.20515(17) 0.04121(15) 0.86313(12) 0.0133(6) Uani 1 1 d . . .
C21 C 0.17118(18) 0.07382(17) 0.81487(12) 0.0177(7) Uani 1 1 d . . .
H21 H 0.1148 0.0755 0.8066 0.021 Uiso 1 1 calc R . .
C22 C 0.21896(18) 0.10365(16) 0.77919(12) 0.0181(7) Uani 1 1 d . . .
H22 H 0.1944 0.1256 0.7467 0.022 Uiso 1 1 calc R . .
C23 C 0.30211(18) 0.10272(17) 0.78912(12) 0.0181(7) Uani 1 1 d . . .
C24 C 0.33506(19) 0.06999(17) 0.83663(13) 0.0222(7) Uani 1 1 d . . .
H24 H 0.3914 0.0678 0.8444 0.027 Uiso 1 1 calc R . .
C25 C 0.28828(17) 0.04000(16) 0.87358(12) 0.0165(6) Uani 1 1 d . . .
H25 H 0.3131 0.0185 0.9061 0.020 Uiso 1 1 calc R . .
C26 C 0.35323(19) 0.13729(18) 0.74868(13) 0.0232(7) Uani 1 1 d . . .
C27 C 0.4425(2) 0.1301(3) 0.76800(17) 0.0448(11) Uani 1 1 d . . .
H27A H 0.4545 0.1528 0.8038 0.067 Uiso 1 1 calc R . .
H27B H 0.4731 0.1535 0.7417 0.067 Uiso 1 1 calc R . .
H27C H 0.4568 0.0794 0.7708 0.067 Uiso 1 1 calc R . .
C28 C 0.3363(3) 0.1005(3) 0.69286(16) 0.0447(11) Uani 1 1 d . . .
H28A H 0.3483 0.0495 0.6968 0.067 Uiso 1 1 calc R . .
H28B H 0.3697 0.1219 0.6673 0.067 Uiso 1 1 calc R . .
H28C H 0.2800 0.1068 0.6788 0.067 Uiso 1 1 calc R . .
C29 C 0.3322(2) 0.2165(2) 0.74300(17) 0.0400(10) Uani 1 1 d . . .
H29A H 0.2768 0.2216 0.7266 0.060 Uiso 1 1 calc R . .
H29B H 0.3675 0.2397 0.7196 0.060 Uiso 1 1 calc R . .
H29C H 0.3389 0.2390 0.7791 0.060 Uiso 1 1 calc R . .
C30 C -0.09893(18) 0.26255(16) 0.92545(13) 0.0178(7) Uani 1 1 d . . .
C31 C -0.09150(19) 0.30421(17) 0.87927(13) 0.0212(7) Uani 1 1 d . . .
H31 H -0.0616 0.2867 0.8519 0.025 Uiso 1 1 calc R . .
C32 C -0.12746(19) 0.37107(17) 0.87305(14) 0.0226(7) Uani 1 1 d . . .
C33 C -0.1697(2) 0.39570(18) 0.91524(14) 0.0266(8) Uani 1 1 d . . .
H33 H -0.1936 0.4416 0.9117 0.032 Uiso 1 1 calc R . .
C34 C -0.1779(2) 0.35630(18) 0.96155(14) 0.0245(7) Uani 1 1 d . . .
C35 C -0.14251(19) 0.28932(18) 0.96638(13) 0.0226(7) Uani 1 1 d . . .
H35 H -0.1477 0.2611 0.9977 0.027 Uiso 1 1 calc R . .
C36 C -0.1265(2) 0.41718(19) 0.82206(15) 0.0300(8) Uani 1 1 d . . .
C37 C -0.0732(2) 0.3868(2) 0.78147(16) 0.0384(10) Uani 1 1 d . . .
H37A H -0.0185 0.3821 0.7994 0.058 Uiso 1 1 calc R . .
H37B H -0.0739 0.4191 0.7502 0.058 Uiso 1 1 calc R . .
H37C H -0.0931 0.3397 0.7689 0.058 Uiso 1 1 calc R . .
C38 C -0.0959(3) 0.4929(2) 0.83909(18) 0.0451(11) Uani 1 1 d . . .
H38A H -0.1321 0.5150 0.8625 0.068 Uiso 1 1 calc R . .
H38B H -0.0939 0.5223 0.8064 0.068 Uiso 1 1 calc R . .
H38C H -0.0424 0.4894 0.8592 0.068 Uiso 1 1 calc R . .
C39 C -0.2121(2) 0.4222(2) 0.79230(16) 0.0375(9) Uani 1 1 d . . .
H39A H -0.2315 0.3741 0.7820 0.056 Uiso 1 1 calc R . .
H39B H -0.2120 0.4515 0.7594 0.056 Uiso 1 1 calc R . .
H39C H -0.2471 0.4440 0.8166 0.056 Uiso 1 1 calc R . .
C40 C -0.2227(2) 0.3869(2) 1.00675(15) 0.0325(9) Uani 1 1 d . . .
C41 C -0.1786(3) 0.4524(2) 1.03138(18) 0.0537(12) Uani 1 1 d . . .
H41A H -0.2078 0.4727 1.0597 0.081 Uiso 1 1 calc R . .
H41B H -0.1746 0.4881 1.0028 0.081 Uiso 1 1 calc R . .
H41C H -0.1250 0.4385 1.0475 0.081 Uiso 1 1 calc R . .
C42 C -0.3083(3) 0.4099(3) 0.9827(2) 0.0611(14) Uani 1 1 d . . .
H42A H -0.3358 0.3693 0.9638 0.092 Uiso 1 1 calc R . .
H42B H -0.3050 0.4492 0.9569 0.092 Uiso 1 1 calc R . .
H42C H -0.3379 0.4257 1.0124 0.092 Uiso 1 1 calc R . .
C43 C -0.2326(2) 0.3339(2) 1.05165(17) 0.0402(10) Uani 1 1 d . . .
H43A H -0.2599 0.2912 1.0359 0.060 Uiso 1 1 calc R . .
H43B H -0.2642 0.3556 1.0781 0.060 Uiso 1 1 calc R . .
H43C H -0.1800 0.3206 1.0700 0.060 Uiso 1 1 calc R . .
C44 C 0.65547(17) 0.00757(17) 0.90420(12) 0.0174(7) Uani 1 1 d . . .
C45 C 0.67618(18) -0.05874(16) 0.93298(12) 0.0176(7) Uani 1 1 d . . .
C46 C 0.63305(17) -0.07911(16) 0.97314(12) 0.0163(6) Uani 1 1 d . . .
H46 H 0.6485 -0.1213 0.9930 0.020 Uiso 1 1 calc R . .
C47 C 0.56602(18) -0.04071(16) 0.98713(12) 0.0166(6) Uani 1 1 d . . .
C48 C 0.54452(17) 0.02302(16) 0.95771(12) 0.0168(6) Uani 1 1 d . . .
C49 C 0.59006(17) 0.04499(17) 0.91604(12) 0.0170(6) Uani 1 1 d . . .
H49 H 0.5748 0.0869 0.8957 0.020 Uiso 1 1 calc R . .
C50 C 0.47922(17) 0.06431(16) 0.97134(12) 0.0165(6) Uani 1 1 d . . .
C51 C 0.45767(17) 0.12948(17) 0.94412(12) 0.0178(7) Uani 1 1 d . . .
C52 C 0.43286(18) 0.18548(17) 0.92465(13) 0.0188(7) Uani 1 1 d . . .
C53 C 0.70619(18) 0.03649(16) 0.86352(12) 0.0176(7) Uani 1 1 d . . .
C54 C 0.67352(19) 0.06021(17) 0.81239(13) 0.0194(7) Uani 1 1 d . . .
H54 H 0.6174 0.0588 0.8029 0.023 Uiso 1 1 calc R . .
C55 C 0.72128(19) 0.08580(18) 0.77523(13) 0.0213(7) Uani 1 1 d . . .
H55 H 0.6971 0.1016 0.7405 0.026 Uiso 1 1 calc R . .
C56 C 0.80434(19) 0.08931(17) 0.78703(13) 0.0208(7) Uani 1 1 d . . .
C57 C 0.83621(18) 0.06803(18) 0.83880(13) 0.0206(7) Uani 1 1 d . . .
H57 H 0.8921 0.0715 0.8489 0.025 Uiso 1 1 calc R . .
C58 C 0.78829(18) 0.04157(17) 0.87651(13) 0.0212(7) Uani 1 1 d . . .
H58 H 0.8121 0.0268 0.9115 0.025 Uiso 1 1 calc R . .
C59 C 0.8561(2) 0.1165(2) 0.74446(14) 0.0282(8) Uani 1 1 d . . .
C60 C 0.8497(3) 0.0658(3) 0.69709(17) 0.0501(12) Uani 1 1 d . . .
H60A H 0.8845 0.0819 0.6705 0.075 Uiso 1 1 calc R . .
H60B H 0.7945 0.0643 0.6798 0.075 Uiso 1 1 calc R . .
H60C H 0.8660 0.0179 0.7101 0.075 Uiso 1 1 calc R . .
C61 C 0.8261(3) 0.1908(3) 0.7247(2) 0.0596(13) Uani 1 1 d . . .
H61A H 0.8370 0.2253 0.7545 0.089 Uiso 1 1 calc R . .
H61B H 0.7685 0.1887 0.7133 0.089 Uiso 1 1 calc R . .
H61C H 0.8535 0.2056 0.6938 0.089 Uiso 1 1 calc R . .
C62 C 0.9424(3) 0.1250(3) 0.76811(19) 0.0591(14) Uani 1 1 d . . .
H62A H 0.9631 0.0790 0.7826 0.089 Uiso 1 1 calc R . .
H62B H 0.9464 0.1604 0.7976 0.089 Uiso 1 1 calc R . .
H62C H 0.9738 0.1410 0.7395 0.089 Uiso 1 1 calc R . .
C63 C 0.74341(17) -0.10417(16) 0.91968(12) 0.0175(6) Uani 1 1 d . . .
C64 C 0.75051(19) -0.12637(19) 0.86713(14) 0.0259(8) Uani 1 1 d . . .
H64 H 0.7119 -0.1114 0.8382 0.031 Uiso 1 1 calc R . .
C65 C 0.8117(2) -0.1692(2) 0.85568(16) 0.0362(9) Uani 1 1 d . . .
H65 H 0.8142 -0.1836 0.8190 0.043 Uiso 1 1 calc R . .
C66 C 0.8710(2) -0.1928(2) 0.89651(15) 0.0337(9) Uani 1 1 d . A .
C67 C 0.8638(2) -0.17025(19) 0.94926(15) 0.0284(8) Uani 1 1 d . . .
H67 H 0.9026 -0.1851 0.9781 0.034 Uiso 1 1 calc R . .
C68 C 0.80133(19) -0.12642(18) 0.96118(14) 0.0235(7) Uani 1 1 d . . .
H68 H 0.7983 -0.1117 0.9977 0.028 Uiso 1 1 calc R . .
C69 C 0.9390(3) -0.2407(3) 0.8828(2) 0.0687(18) Uani 1 1 d . . .
C70 C 0.9138(3) -0.2956(3) 0.84283(18) 0.0508(12) Uani 1 1 d . A .
H70A H 0.8944 -0.2731 0.8079 0.076 Uiso 1 1 calc R . .
H70B H 0.8709 -0.3240 0.8556 0.076 Uiso 1 1 calc R . .
H70C H 0.9590 -0.3268 0.8380 0.076 Uiso 1 1 calc R . .
C71 C 0.9857(8) -0.1970(9) 0.8501(9) 0.128(6) Uani 0.539(7) 1 d P A 1
H71A H 1.0295 -0.1746 0.8737 0.191 Uiso 0.539(7) 1 calc PR A 1
H71B H 0.9517 -0.1599 0.8315 0.191 Uiso 0.539(7) 1 calc PR A 1
H71C H 1.0075 -0.2270 0.8229 0.191 Uiso 0.539(7) 1 calc PR A 1
C72 C 0.9946(6) -0.2622(5) 0.9281(4) 0.0514(18) Uani 0.539(7) 1 d P A 1
H72A H 1.0412 -0.2841 0.9147 0.077 Uiso 0.539(7) 1 calc PR A 1
H72B H 0.9693 -0.2968 0.9503 0.077 Uiso 0.539(7) 1 calc PR A 1
H72C H 1.0115 -0.2202 0.9504 0.077 Uiso 0.539(7) 1 calc PR A 1
C71' C 1.0142(9) -0.2161(11) 0.9014(11) 0.128(6) Uani 0.461(7) 1 d P A 2
H71D H 1.0263 -0.2269 0.9403 0.191 Uiso 0.461(7) 1 calc PR A 2
H71E H 1.0163 -0.1643 0.8959 0.191 Uiso 0.461(7) 1 calc PR A 2
H71F H 1.0534 -0.2395 0.8811 0.191 Uiso 0.461(7) 1 calc PR A 2
C72' C 0.9496(6) -0.3068(6) 0.9376(4) 0.0514(18) Uani 0.461(7) 1 d P A 2
H72D H 0.9964 -0.3367 0.9343 0.077 Uiso 0.461(7) 1 calc PR A 2
H72E H 0.9018 -0.3368 0.9350 0.077 Uiso 0.461(7) 1 calc PR A 2
H72F H 0.9563 -0.2823 0.9730 0.077 Uiso 0.461(7) 1 calc PR A 2
C73 C 0.39265(19) 0.24812(17) 0.90245(13) 0.0195(7) Uani 1 1 d . . .
C74 C 0.30963(19) 0.24926(17) 0.89804(13) 0.0211(7) Uani 1 1 d . . .
H74 H 0.2816 0.2096 0.9103 0.025 Uiso 1 1 calc R . .
C75 C 0.26807(19) 0.30812(18) 0.87578(14) 0.0238(7) Uani 1 1 d . . .
C76 C 0.31145(19) 0.36542(17) 0.85803(14) 0.0230(7) Uani 1 1 d . . .
H76 H 0.2831 0.4058 0.8427 0.028 Uiso 1 1 calc R . .
C77 C 0.3942(2) 0.36592(18) 0.86182(14) 0.0244(7) Uani 1 1 d . . .
C78 C 0.43476(19) 0.30589(17) 0.88425(13) 0.0225(7) Uani 1 1 d . . .
H78 H 0.4913 0.3043 0.8872 0.027 Uiso 1 1 calc R . .
C79 C 0.17606(19) 0.30971(18) 0.86851(14) 0.0256(8) Uani 1 1 d . . .
C80 C 0.1415(2) 0.2468(2) 0.89699(19) 0.0411(10) Uani 1 1 d . . .
H80A H 0.1638 0.2462 0.9355 0.062 Uiso 1 1 calc R . .
H80B H 0.1552 0.2022 0.8795 0.062 Uiso 1 1 calc R . .
H80C H 0.0835 0.2516 0.8942 0.062 Uiso 1 1 calc R . .
C81 C 0.1469(2) 0.3049(2) 0.80768(17) 0.0423(10) Uani 1 1 d . . .
H81A H 0.0885 0.3055 0.8023 0.063 Uiso 1 1 calc R . .
H81B H 0.1662 0.2604 0.7929 0.063 Uiso 1 1 calc R . .
H81C H 0.1674 0.3457 0.7887 0.063 Uiso 1 1 calc R . .
C82 C 0.1459(2) 0.3791(2) 0.89125(17) 0.0343(9) Uani 1 1 d . . .
H82A H 0.0876 0.3780 0.8884 0.052 Uiso 1 1 calc R . .
H82B H 0.1629 0.4196 0.8703 0.052 Uiso 1 1 calc R . .
H82C H 0.1678 0.3841 0.9297 0.052 Uiso 1 1 calc R . .
C83 C 0.4386(2) 0.4289(2) 0.84024(17) 0.0347(9) Uani 1 1 d . . .
C84 C 0.4314(4) 0.4225(3) 0.7777(2) 0.0752(17) Uani 1 1 d . . .
H84A H 0.4595 0.3796 0.7678 0.113 Uiso 1 1 calc R . .
H84B H 0.4551 0.4648 0.7626 0.113 Uiso 1 1 calc R . .
H84C H 0.3751 0.4192 0.7630 0.113 Uiso 1 1 calc R . .
C85 C 0.4025(3) 0.5000(2) 0.8560(3) 0.0709(17) Uani 1 1 d . . .
H85A H 0.3462 0.5018 0.8411 0.106 Uiso 1 1 calc R . .
H85B H 0.4311 0.5396 0.8412 0.106 Uiso 1 1 calc R . .
H85C H 0.4073 0.5039 0.8959 0.106 Uiso 1 1 calc R . .
C86 C 0.5267(3) 0.4295(2) 0.8628(2) 0.0583(14) Uani 1 1 d . . .
H86A H 0.5320 0.4359 0.9025 0.088 Uiso 1 1 calc R . .
H86B H 0.5536 0.4689 0.8462 0.088 Uiso 1 1 calc R . .
H86C H 0.5512 0.3841 0.8542 0.088 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
C6 C1 C2 119.8(3) . . ?
C6 C1 C10 117.1(3) . . ?
C2 C1 C10 123.2(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C20 120.2(3) . . ?
C1 C2 C20 121.3(3) . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C7 C4 C3 122.3(3) . . ?
C7 C4 C5 119.5(3) . . ?
C3 C4 C5 118.1(3) . . ?
C7 C5 C6 121.3(3) 3_557 . ?
C7 C5 C4 120.7(3) 3_557 . ?
C6 C5 C4 117.9(3) . . ?
C1 C6 C5 122.5(3) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C4 C7 C8 122.1(3) . . ?
C4 C7 C5 119.7(3) . 3_557 ?
C8 C7 C5 118.0(3) . 3_557 ?
C9 C8 C7 171.9(3) . . ?
C8 C9 C30 169.7(3) . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 C1 119.9(3) . . ?
C15 C10 C1 122.0(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C16 123.3(3) . . ?
C14 C13 C16 119.1(3) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C19 C16 C18 109.9(3) . . ?
C19 C16 C17 107.0(3) . . ?
C18 C16 C17 108.9(3) . . ?
C19 C16 C13 109.0(3) . . ?
C18 C16 C13 110.6(3) . . ?
C17 C16 C13 111.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.7(3) . . ?
C25 C20 C2 120.8(3) . . ?
C21 C20 C2 121.4(3) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 116.8(3) . . ?
C24 C23 C26 122.5(3) . . ?
C22 C23 C26 120.8(3) . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C29 C26 C27 108.9(3) . . ?
C29 C26 C28 109.6(3) . . ?
C27 C26 C28 108.1(3) . . ?
C29 C26 C23 109.0(3) . . ?
C27 C26 C23 111.7(3) . . ?
C28 C26 C23 109.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 119.4(3) . . ?
C31 C30 C9 123.9(3) . . ?
C35 C30 C9 116.8(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 117.8(3) . . ?
C31 C32 C36 123.5(3) . . ?
C33 C32 C36 118.7(3) . . ?
C34 C33 C32 123.2(3) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C40 120.7(3) . . ?
C35 C34 C40 121.4(3) . . ?
C34 C35 C30 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C32 C36 C37 113.1(3) . . ?
C32 C36 C39 108.9(3) . . ?
C37 C36 C39 107.5(3) . . ?
C32 C36 C38 109.2(3) . . ?
C37 C36 C38 108.3(3) . . ?
C39 C36 C38 109.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C41 109.1(3) . . ?
C43 C40 C34 113.3(3) . . ?
C41 C40 C34 109.3(3) . . ?
C43 C40 C42 106.4(4) . . ?
C41 C40 C42 108.5(4) . . ?
C34 C40 C42 110.1(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 C53 120.0(3) . . ?
C45 C44 C53 120.9(3) . . ?
C46 C45 C44 118.7(3) . . ?
C46 C45 C63 119.5(3) . . ?
C44 C45 C63 121.8(3) . . ?
C45 C46 C47 123.4(3) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C50 122.2(3) . 3_657 ?
C46 C47 C48 117.6(3) . . ?
C50 C47 C48 120.2(3) 3_657 . ?
C49 C48 C50 121.2(3) . . ?
C49 C48 C47 119.1(3) . . ?
C50 C48 C47 119.6(3) . . ?
C44 C49 C48 121.9(3) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C51 C50 C48 121.2(3) . . ?
C51 C50 C47 118.6(3) . 3_657 ?
C48 C50 C47 120.1(3) . 3_657 ?
C52 C51 C50 172.8(3) . . ?
C51 C52 C73 172.0(3) . . ?
C54 C53 C58 117.8(3) . . ?
C54 C53 C44 121.8(3) . . ?
C58 C53 C44 120.4(3) . . ?
C55 C54 C53 121.0(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 122.0(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C57 C56 C55 116.6(3) . . ?
C57 C56 C59 122.5(3) . . ?
C55 C56 C59 120.9(3) . . ?
C56 C57 C58 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 120.9(3) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C62 110.1(3) . . ?
C60 C59 C56 109.3(3) . . ?
C62 C59 C56 111.9(3) . . ?
C60 C59 C61 109.6(4) . . ?
C62 C59 C61 107.1(4) . . ?
C56 C59 C61 108.8(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 117.9(3) . . ?
C64 C63 C45 122.3(3) . . ?
C68 C63 C45 119.8(3) . . ?
C65 C64 C63 121.6(3) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 122.0(3) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C67 C66 C65 116.3(3) . . ?
C67 C66 C69 122.6(4) . . ?
C65 C66 C69 121.1(3) . . ?
C66 C67 C68 122.0(3) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C63 C68 C67 120.2(3) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C71' C69 C72 48.7(10) . . ?
C71' C69 C71 56.9(11) . . ?
C72 C69 C71 104.1(8) . . ?
C71' C69 C70 130.3(9) . . ?
C72 C69 C70 116.4(6) . . ?
C71 C69 C70 99.0(8) . . ?
C71' C69 C66 114.7(8) . . ?
C72 C69 C66 115.7(5) . . ?
C71 C69 C66 105.4(7) . . ?
C70 C69 C66 113.4(4) . . ?
C71' C69 C72' 88.6(12) . . ?
C72 C69 C72' 39.9(6) . . ?
C71 C69 C72' 141.7(8) . . ?
C70 C69 C72' 91.1(5) . . ?
C66 C69 C72' 104.1(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
C69 C71' H71D 109.5 . . ?
C69 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69 C72' H72D 109.5 . . ?
C69 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C69 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C74 C73 C78 120.6(3) . . ?
C74 C73 C52 118.0(3) . . ?
C78 C73 C52 121.3(3) . . ?
C75 C74 C73 120.1(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 118.3(3) . . ?
C74 C75 C79 121.2(3) . . ?
C76 C75 C79 120.5(3) . . ?
C77 C76 C75 123.0(3) . . ?
C77 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C76 C77 C78 117.6(3) . . ?
C76 C77 C83 120.9(3) . . ?
C78 C77 C83 121.5(3) . . ?
C77 C78 C73 120.4(3) . . ?
C77 C78 H78 119.8 . . ?
C73 C78 H78 119.8 . . ?
C80 C79 C81 108.2(3) . . ?
C80 C79 C82 109.0(3) . . ?
C81 C79 C82 109.2(3) . . ?
C80 C79 C75 111.6(3) . . ?
C81 C79 C75 108.4(3) . . ?
C82 C79 C75 110.5(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C77 C83 C86 112.1(3) . . ?
C77 C83 C85 110.8(3) . . ?
C86 C83 C85 107.5(4) . . ?
C77 C83 C84 107.9(3) . . ?
C86 C83 C84 108.8(4) . . ?
C85 C83 C84 109.7(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
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 C6 1.378(4) . ?
C1 C2 1.440(4) . ?
C1 C10 1.493(4) . ?
C2 C3 1.373(4) . ?
C2 C20 1.485(4) . ?
C3 C4 1.422(4) . ?
C3 H3 0.9500 . ?
C4 C7 1.412(4) . ?
C4 C5 1.438(4) . ?
C5 C7 1.417(4) 3_557 ?
C5 C6 1.423(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(4) . ?
C7 C5 1.417(4) 3_557 ?
C8 C9 1.212(4) . ?
C9 C30 1.444(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.403(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 C16 1.541(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.512(5) . ?
C16 C18 1.515(5) . ?
C16 C17 1.524(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.398(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 C26 1.538(4) . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C29 1.527(5) . ?
C26 C27 1.532(5) . ?
C26 C28 1.536(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.399(4) . ?
C30 C35 1.411(4) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(5) . ?
C32 C36 1.527(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 C40 1.532(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.534(5) . ?
C36 C39 1.545(5) . ?
C36 C38 1.550(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.511(6) . ?
C40 C41 1.523(6) . ?
C40 C42 1.556(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.369(4) . ?
C44 C45 1.452(4) . ?
C44 C53 1.497(4) . ?
C45 C46 1.353(4) . ?
C45 C63 1.487(4) . ?
C46 C47 1.418(4) . ?
C46 H46 0.9500 . ?
C47 C50 1.420(4) 3_657 ?
C47 C48 1.421(4) . ?
C48 C49 1.417(4) . ?
C48 C50 1.420(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.419(4) . ?
C50 C47 1.420(4) 3_657 ?
C51 C52 1.207(4) . ?
C52 C73 1.431(4) . ?
C53 C54 1.388(4) . ?
C53 C58 1.389(4) . ?
C54 C55 1.378(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(4) . ?
C56 C59 1.532(4) . ?
C57 C58 1.395(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.500(5) . ?
C59 C62 1.514(6) . ?
C59 C61 1.539(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.380(4) . ?
C63 C68 1.393(4) . ?
C64 C65 1.364(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.405(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(5) . ?
C66 C69 1.528(5) . ?
C67 C68 1.396(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C71' 1.377(18) . ?
C69 C72 1.429(10) . ?
C69 C71 1.447(18) . ?
C69 C70 1.453(6) . ?
C69 C72' 1.825(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73 C74 1.394(4) . ?
C73 C78 1.398(4) . ?
C74 C75 1.384(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.398(5) . ?
C75 C79 1.544(5) . ?
C76 C77 1.391(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(5) . ?
C77 C83 1.526(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.522(5) . ?
C79 C81 1.525(5) . ?
C79 C82 1.526(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C86 1.527(6) . ?
C83 C85 1.532(6) . ?
C83 C84 1.537(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
