#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:55:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571643.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_1571643
loop_
_publ_author_name
'Gisbert, Yohan'
'Simón Marqués, Pablo'
'Baccini, Caterina'
'Abid, Seifallah'
'Saffon-Merceron, Nathalie'
'Rapenne, Gwénaël'
'Kammerer, Claire'
_publ_section_title
;
 Copper-catalysed perarylation of cyclopentadiene: synthesis of
 hexaarylcyclopentadienes.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9127
_journal_page_last               9137
_journal_paper_doi               10.1039/d4sc02458c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C47 H42'
_chemical_formula_weight         606.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.057(2)
_cell_angle_beta                 93.842(2)
_cell_angle_gamma                115.215(2)
_cell_formula_units_Z            4
_cell_length_a                   13.3948(6)
_cell_length_b                   14.7194(6)
_cell_length_c                   20.6475(9)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      3.41
_cell_volume                     3580.5(3)
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_collection       'Bruker APEX3 V2016.9-0'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-Venture CMOs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.847
_diffrn_reflns_theta_min         3.406
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7398
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         14176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0924P)²+0.7248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10406
_reflns_number_total             14176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_database_code               1571643
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.911
_exptl_absorpt_special_details
;
SADABS-2016/2 - Krause, L., Herbst-Irmer, R., Sheldrick G.M.
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.83922(14) 0.70679(13) 0.51367(9) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.74129(14) 0.67820(14) 0.45722(9) 0.0308(4) Uani 1 1 d . . . . .
C3 C 0.68561(15) 0.57454(14) 0.43761(9) 0.0312(4) Uani 1 1 d . . . . .
C4 C 0.73128(14) 0.52660(14) 0.48101(9) 0.0313(4) Uani 1 1 d . . . . .
C5 C 0.81756(15) 0.60092(14) 0.52649(9) 0.0312(4) Uani 1 1 d . . . . .
C6 C 0.83818(15) 0.77556(14) 0.57876(9) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.73720(16) 0.75307(15) 0.60196(10) 0.0368(4) Uani 1 1 d . . . . .
H7 H 0.670899 0.697281 0.576671 0.044 Uiso 1 1 calc R U . . .
C8 C 0.73090(18) 0.80990(16) 0.66092(10) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.660397 0.793093 0.675129 0.051 Uiso 1 1 calc R U . . .
C9 C 0.82621(19) 0.89138(16) 0.69982(10) 0.0439(5) Uani 1 1 d . . . . .
C10 C 0.92653(19) 0.91215(17) 0.67747(11) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.993015 0.966994 0.703283 0.061 Uiso 1 1 calc R U . . .
C11 C 0.93323(17) 0.85519(16) 0.61826(10) 0.0436(5) Uani 1 1 d . . . . .
H11 H 1.004031 0.871082 0.604654 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8190(3) 0.9536(2) 0.76418(12) 0.0654(7) Uani 1 1 d . . . . .
H12A H 0.894446 0.998651 0.788662 0.098 Uiso 1 1 calc R U . . .
H12B H 0.775858 0.906845 0.791324 0.098 Uiso 1 1 calc R U . . .
H12C H 0.781991 0.995540 0.754302 0.098 Uiso 1 1 calc R U . . .
C13 C 0.94438(14) 0.75490(14) 0.48143(9) 0.0309(4) Uani 1 1 d . . . . .
C14 C 0.99566(16) 0.69684(15) 0.45241(9) 0.0357(4) Uani 1 1 d . . . . .
H14 H 0.968730 0.626858 0.455284 0.043 Uiso 1 1 calc R U . . .
C15 C 1.08538(17) 0.73954(16) 0.41938(10) 0.0416(5) Uani 1 1 d . . . . .
H15 H 1.119972 0.698645 0.400999 0.050 Uiso 1 1 calc R U . . .
C16 C 1.12587(16) 0.84068(16) 0.41253(10) 0.0398(4) Uani 1 1 d . . . . .
C17 C 1.07313(16) 0.89764(15) 0.43964(10) 0.0403(4) Uani 1 1 d . . . . .
H17 H 1.097690 0.966428 0.434555 0.048 Uiso 1 1 calc R U . . .
C18 C 0.98532(16) 0.85643(14) 0.47402(10) 0.0372(4) Uani 1 1 d . . . . .
H18 H 0.952038 0.898130 0.493055 0.045 Uiso 1 1 calc R U . . .
C19 C 1.2239(2) 0.8871(2) 0.37701(13) 0.0595(6) Uani 1 1 d . . . . .
H19A H 1.293077 0.903101 0.405847 0.089 Uiso 1 1 calc R U . . .
H19B H 1.227184 0.950471 0.366231 0.089 Uiso 1 1 calc R U . . .
H19C H 1.215117 0.837892 0.335825 0.089 Uiso 1 1 calc R U . . .
C20 C 0.73002(15) 0.75462(14) 0.42321(9) 0.0317(4) Uani 1 1 d . . . . .
C21 C 0.73844(16) 0.84833(14) 0.45812(9) 0.0354(4) Uani 1 1 d . . . . .
H21 H 0.745580 0.861795 0.505327 0.043 Uiso 1 1 calc R U . . .
C22 C 0.73658(17) 0.92229(15) 0.42525(10) 0.0403(4) Uani 1 1 d . . . . .
H22 H 0.744058 0.985990 0.450450 0.048 Uiso 1 1 calc R U . . .
C23 C 0.72404(18) 0.90504(16) 0.35642(10) 0.0417(5) Uani 1 1 d . . . . .
C24 C 0.71152(19) 0.81055(17) 0.32130(10) 0.0460(5) Uani 1 1 d . . . . .
H24 H 0.700092 0.795833 0.273986 0.055 Uiso 1 1 calc R U . . .
C25 C 0.71536(18) 0.73711(16) 0.35393(10) 0.0404(4) Uani 1 1 d . . . . .
H25 H 0.707844 0.673518 0.328527 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7220(2) 0.9852(2) 0.32048(12) 0.0575(6) Uani 1 1 d . . . . .
H26A H 0.740224 1.049271 0.353021 0.086 Uiso 1 1 calc R U . . .
H26B H 0.647292 0.960289 0.295058 0.086 Uiso 1 1 calc R U . . .
H26C H 0.777043 0.998182 0.290021 0.086 Uiso 1 1 calc R U . . .
C27 C 0.59898(15) 0.51288(13) 0.37795(9) 0.0319(4) Uani 1 1 d . . . . .
C28 C 0.49121(16) 0.50326(15) 0.37419(10) 0.0365(4) Uani 1 1 d . . . . .
H28 H 0.470525 0.536599 0.410769 0.044 Uiso 1 1 calc R U . . .
C29 C 0.41305(17) 0.44508(16) 0.31716(11) 0.0424(5) Uani 1 1 d . . . . .
H29 H 0.338840 0.437497 0.316001 0.051 Uiso 1 1 calc R U . . .
C30 C 0.44077(19) 0.39822(16) 0.26234(10) 0.0446(5) Uani 1 1 d . . . . .
C31 C 0.5486(2) 0.40747(17) 0.26624(11) 0.0479(5) Uani 1 1 d . . . . .
H31 H 0.569615 0.375621 0.229094 0.057 Uiso 1 1 calc R U . . .
C32 C 0.62600(17) 0.46243(16) 0.32349(10) 0.0428(5) Uani 1 1 d . . . . .
H32 H 0.698610 0.465819 0.325678 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3551(2) 0.3382(2) 0.20002(13) 0.0696(8) Uani 1 1 d . . . . .
H33A H 0.388988 0.357466 0.160844 0.104 Uiso 1 1 calc R U . . .
H33B H 0.291274 0.354144 0.202368 0.104 Uiso 1 1 calc R U . . .
H33C H 0.329590 0.264226 0.196534 0.104 Uiso 1 1 calc R U . . .
C34 C 0.68645(15) 0.41329(14) 0.47101(9) 0.0318(4) Uani 1 1 d . . . . .
C35 C 0.57214(15) 0.35083(14) 0.46426(9) 0.0340(4) Uani 1 1 d . . . . .
H35 H 0.522474 0.381529 0.467271 0.041 Uiso 1 1 calc R U . . .
C36 C 0.52964(15) 0.24489(14) 0.45327(9) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.451302 0.204041 0.449153 0.042 Uiso 1 1 calc R U . . .
C37 C 0.59937(17) 0.19720(14) 0.44814(9) 0.0354(4) Uani 1 1 d . . . . .
C38 C 0.71325(17) 0.25903(15) 0.45500(10) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.762626 0.228017 0.451846 0.047 Uiso 1 1 calc R U . . .
C39 C 0.75645(16) 0.36540(15) 0.46639(10) 0.0368(4) Uani 1 1 d . . . . .
H39 H 0.834912 0.406147 0.471117 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5519(2) 0.08167(16) 0.43515(12) 0.0513(5) Uani 1 1 d . . . . .
H40A H 0.541342 0.053305 0.387216 0.077 Uiso 1 1 calc R U . . .
H40B H 0.479867 0.053593 0.451038 0.077 Uiso 1 1 calc R U . . .
H40C H 0.603747 0.062888 0.458742 0.077 Uiso 1 1 calc R U . . .
C41 C 0.87818(15) 0.58445(14) 0.58206(9) 0.0324(4) Uani 1 1 d . . . . .
C42 C 0.82007(16) 0.50846(14) 0.61621(10) 0.0359(4) Uani 1 1 d . . . . .
H42 H 0.740915 0.472280 0.605751 0.043 Uiso 1 1 calc R U . . .
C43 C 0.87503(18) 0.48484(15) 0.66473(10) 0.0401(4) Uani 1 1 d . . . . .
H43 H 0.833016 0.433711 0.687513 0.048 Uiso 1 1 calc R U . . .
C44 C 0.99105(18) 0.53481(16) 0.68077(10) 0.0410(5) Uani 1 1 d . . . . .
C45 C 1.04808(17) 0.61401(18) 0.64999(10) 0.0450(5) Uani 1 1 d . . . . .
H45 H 1.126930 0.651955 0.661862 0.054 Uiso 1 1 calc R U . . .
C46 C 0.99306(17) 0.63947(16) 0.60220(10) 0.0412(4) Uani 1 1 d . . . . .
H46 H 1.034639 0.695511 0.582907 0.049 Uiso 1 1 calc R U . . .
C47 C 1.0512(2) 0.4999(2) 0.72779(12) 0.0561(6) Uani 1 1 d . . . . .
H47A H 1.066491 0.445602 0.702584 0.084 Uiso 1 1 calc R U . . .
H47B H 1.004339 0.473068 0.760975 0.084 Uiso 1 1 calc R U . . .
H47C H 1.121838 0.558414 0.750360 0.084 Uiso 1 1 calc R U . . .
C48 C 0.36920(15) 0.74648(13) 0.04635(9) 0.0310(4) Uani 1 1 d . . . . .
C49 C 0.33319(15) 0.67836(14) -0.02460(9) 0.0330(4) Uani 1 1 d . . . . .
C50 C 0.26794(15) 0.58027(14) -0.02264(9) 0.0334(4) Uani 1 1 d . . . . .
C51 C 0.25845(16) 0.57221(14) 0.04758(9) 0.0330(4) Uani 1 1 d . . . . .
C52 C 0.31765(16) 0.66669(14) 0.08806(9) 0.0323(4) Uani 1 1 d . . . . .
C53 C 0.49634(16) 0.79848(14) 0.06920(9) 0.0333(4) Uani 1 1 d . . . . .
C54 C 0.55282(18) 0.73857(16) 0.05659(11) 0.0432(5) Uani 1 1 d . . . . .
H54 H 0.513636 0.670259 0.030313 0.052 Uiso 1 1 calc R U . . .
C55 C 0.66498(19) 0.77641(18) 0.08153(12) 0.0498(5) Uani 1 1 d . . . . .
H55 H 0.701328 0.733590 0.072327 0.060 Uiso 1 1 calc R U . . .
C56 C 0.72504(17) 0.87587(17) 0.11974(11) 0.0442(5) Uani 1 1 d . . . . .
C57 C 0.66936(18) 0.93541(16) 0.13223(10) 0.0447(5) Uani 1 1 d . . . . .
H57 H 0.709100 1.004031 0.157970 0.054 Uiso 1 1 calc R U . . .
C58 C 0.55618(16) 0.89750(15) 0.10806(9) 0.0375(4) Uani 1 1 d . . . . .
H58 H 0.519642 0.939927 0.118302 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8472(2) 0.9158(2) 0.14733(14) 0.0619(7) Uani 1 1 d . . . . .
H59A H 0.878590 0.989423 0.168168 0.093 Uiso 1 1 calc R U . . .
H59B H 0.887698 0.905777 0.111068 0.093 Uiso 1 1 calc R U . . .
H59C H 0.854577 0.878169 0.180638 0.093 Uiso 1 1 calc R U . . .
C60 C 0.31274(15) 0.81824(14) 0.04648(9) 0.0324(4) Uani 1 1 d . . . . .
C61 C 0.36025(17) 0.90819(15) 0.02335(10) 0.0376(4) Uani 1 1 d . . . . .
H61 H 0.431420 0.928228 0.009594 0.045 Uiso 1 1 calc R U . . .
C62 C 0.30563(19) 0.96930(16) 0.01997(10) 0.0428(5) Uani 1 1 d . . . . .
H62 H 0.340339 1.030666 0.004237 0.051 Uiso 1 1 calc R U . . .
C63 C 0.20172(19) 0.94259(18) 0.03905(10) 0.0453(5) Uani 1 1 d . . . . .
C64 C 0.15178(19) 0.85096(19) 0.05969(12) 0.0517(6) Uani 1 1 d . . . . .
H64 H 0.079210 0.829632 0.071575 0.062 Uiso 1 1 calc R U . . .
C65 C 0.20629(18) 0.79018(17) 0.06320(11) 0.0452(5) Uani 1 1 d . . . . .
H65 H 0.170122 0.727590 0.077399 0.054 Uiso 1 1 calc R U . . .
C66 C 0.1444(3) 1.0112(2) 0.03733(14) 0.0673(7) Uani 1 1 d . . . . .
H66A H 0.173770 1.066710 0.077653 0.101 Uiso 1 1 calc R U . . .
H66B H 0.063753 0.970457 0.035221 0.101 Uiso 1 1 calc R U . . .
H66C H 0.158376 1.040894 -0.001997 0.101 Uiso 1 1 calc R U . . .
C67 C 0.35685(17) 0.72404(14) -0.08394(9) 0.0354(4) Uani 1 1 d . . . . .
C68 C 0.46474(18) 0.78025(17) -0.09515(10) 0.0442(5) Uani 1 1 d . . . . .
H68 H 0.526241 0.787589 -0.065325 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4842(2) 0.82597(17) -0.14935(11) 0.0506(5) Uani 1 1 d . . . . .
H69 H 0.558980 0.864564 -0.155686 0.061 Uiso 1 1 calc R U . . .
C70 C 0.3979(2) 0.81677(17) -0.19408(11) 0.0518(6) Uani 1 1 d . . . . .
C71 C 0.2905(2) 0.7620(2) -0.18241(12) 0.0594(6) Uani 1 1 d . . . . .
H71 H 0.229363 0.755569 -0.212159 0.071 Uiso 1 1 calc R U . . .
C72 C 0.2695(2) 0.71619(18) -0.12834(11) 0.0500(5) Uani 1 1 d . . . . .
H72 H 0.194577 0.679063 -0.121623 0.060 Uiso 1 1 calc R U . . .
C73 C 0.4204(3) 0.8639(2) -0.25467(14) 0.0792(9) Uani 1 1 d . . . . .
H73A H 0.440144 0.821133 -0.288253 0.119 Uiso 1 1 calc R U . . .
H73B H 0.482324 0.933485 -0.241431 0.119 Uiso 1 1 calc R U . . .
H73C H 0.353248 0.867339 -0.273386 0.119 Uiso 1 1 calc R U . . .
C74 C 0.21182(16) 0.49228(14) -0.08111(9) 0.0337(4) Uani 1 1 d . . . . .
C75 C 0.27301(17) 0.47084(16) -0.12802(10) 0.0415(5) Uani 1 1 d . . . . .
H75 H 0.351393 0.512623 -0.122294 0.050 Uiso 1 1 calc R U . . .
C76 C 0.22126(18) 0.38928(17) -0.18308(10) 0.0454(5) Uani 1 1 d . . . . .
H76 H 0.264992 0.375799 -0.214288 0.054 Uiso 1 1 calc R U . . .
C77 C 0.10704(18) 0.32707(15) -0.19347(10) 0.0399(4) Uani 1 1 d . . . . .
C78 C 0.04644(17) 0.34867(16) -0.14660(10) 0.0414(5) Uani 1 1 d . . . . .
H78 H -0.032026 0.307101 -0.152618 0.050 Uiso 1 1 calc R U . . .
C79 C 0.09736(17) 0.42946(16) -0.09108(10) 0.0395(4) Uani 1 1 d . . . . .
H79 H 0.053613 0.441993 -0.059552 0.047 Uiso 1 1 calc R U . . .
C80 C 0.0501(2) 0.24046(18) -0.25449(11) 0.0543(6) Uani 1 1 d . . . . .
H80A H 0.054066 0.269144 -0.294184 0.081 Uiso 1 1 calc R U . . .
H80B H -0.028331 0.200194 -0.250488 0.081 Uiso 1 1 calc R U . . .
H80C H 0.087643 0.195770 -0.258444 0.081 Uiso 1 1 calc R U . . .
C81 C 0.19400(16) 0.47459(14) 0.06816(9) 0.0342(4) Uani 1 1 d . . . . .
C82 C 0.20181(18) 0.38464(15) 0.04203(10) 0.0404(4) Uani 1 1 d . . . . .
H82 H 0.249196 0.384984 0.009737 0.048 Uiso 1 1 calc R U . . .
C83 C 0.1414(2) 0.29437(16) 0.06244(11) 0.0467(5) Uani 1 1 d . . . . .
H83 H 0.148322 0.233955 0.043891 0.056 Uiso 1 1 calc R U . . .
C84 C 0.07126(19) 0.29031(16) 0.10916(11) 0.0468(5) Uani 1 1 d . . . . .
C85 C 0.06360(18) 0.38024(17) 0.13544(11) 0.0468(5) Uani 1 1 d . . . . .
H85 H 0.016870 0.379798 0.168148 0.056 Uiso 1 1 calc R U . . .
C86 C 0.12267(17) 0.47048(15) 0.11494(10) 0.0403(4) Uani 1 1 d . . . . .
H86 H 0.114516 0.530436 0.132988 0.048 Uiso 1 1 calc R U . . .
C87 C 0.0054(3) 0.1921(2) 0.13174(16) 0.0714(8) Uani 1 1 d . . . . .
H87A H -0.073743 0.163622 0.112882 0.107 Uiso 1 1 calc R U . . .
H87B H 0.013743 0.207121 0.180487 0.107 Uiso 1 1 calc R U . . .
H87C H 0.033559 0.141830 0.116487 0.107 Uiso 1 1 calc R U . . .
C88 C 0.34692(15) 0.69441(14) 0.16150(9) 0.0329(4) Uani 1 1 d . . . . .
C89 C 0.37362(19) 0.63166(16) 0.19512(10) 0.0441(5) Uani 1 1 d . . . . .
H89 H 0.371010 0.569544 0.170588 0.053 Uiso 1 1 calc R U . . .
C90 C 0.4038(2) 0.65804(17) 0.26350(11) 0.0478(5) Uani 1 1 d . . . . .
H90 H 0.421230 0.613300 0.284929 0.057 Uiso 1 1 calc R U . . .
C91 C 0.40950(16) 0.74751(15) 0.30162(9) 0.0383(4) Uani 1 1 d . . . . .
C92 C 0.38743(17) 0.81235(16) 0.26831(10) 0.0395(4) Uani 1 1 d . . . . .
H92 H 0.393764 0.875937 0.292958 0.047 Uiso 1 1 calc R U . . .
C93 C 0.35627(17) 0.78647(15) 0.19969(9) 0.0378(4) Uani 1 1 d . . . . .
H93 H 0.341002 0.832356 0.178317 0.045 Uiso 1 1 calc R U . . .
C94 C 0.43775(19) 0.77190(18) 0.37652(10) 0.0485(5) Uani 1 1 d . . . . .
H94A H 0.473560 0.846787 0.393591 0.073 Uiso 1 1 calc R U . . .
H94B H 0.488906 0.743948 0.389132 0.073 Uiso 1 1 calc R U . . .
H94C H 0.369130 0.740824 0.395510 0.073 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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
C5 C1 C13 112.88(14) . . ?
C5 C1 C6 108.68(14) . . ?
C13 C1 C6 114.34(14) . . ?
C5 C1 C2 101.93(14) . . ?
C13 C1 C2 103.92(14) . . ?
C6 C1 C2 114.45(14) . . ?
C3 C2 C20 127.19(17) . . ?
C3 C2 C1 108.69(15) . . ?
C20 C2 C1 122.94(15) . . ?
C2 C3 C4 109.94(16) . . ?
C2 C3 C27 127.49(17) . . ?
C4 C3 C27 122.30(16) . . ?
C5 C4 C3 109.71(16) . . ?
C5 C4 C34 128.35(17) . . ?
C3 C4 C34 121.91(16) . . ?
C4 C5 C41 125.96(17) . . ?
C4 C5 C1 109.30(15) . . ?
C41 C5 C1 124.67(16) . . ?
C11 C6 C7 117.33(18) . . ?
C11 C6 C1 123.93(17) . . ?
C7 C6 C1 118.62(16) . . ?
C8 C7 C6 121.56(18) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.00(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.35(19) . . ?
C10 C9 C12 121.8(2) . . ?
C8 C9 C12 120.9(2) . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 120.9(2) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.04(17) . . ?
C14 C13 C1 121.79(16) . . ?
C18 C13 C1 120.84(16) . . ?
C15 C14 C13 121.03(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.52(18) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.59(18) . . ?
C17 C16 C19 121.0(2) . . ?
C15 C16 C19 121.4(2) . . ?
C16 C17 C18 121.24(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 121.53(18) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
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 117.06(17) . . ?
C25 C20 C2 120.54(17) . . ?
C21 C20 C2 122.34(16) . . ?
C22 C21 C20 121.29(18) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 121.27(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 117.71(18) . . ?
C22 C23 C26 121.5(2) . . ?
C24 C23 C26 120.8(2) . . ?
C23 C24 C25 121.23(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 121.37(19) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.15(17) . . ?
C28 C27 C3 122.43(17) . . ?
C32 C27 C3 119.42(17) . . ?
C27 C28 C29 120.39(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.52(19) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.05(18) . . ?
C29 C30 C33 120.5(2) . . ?
C31 C30 C33 121.5(2) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.70(17) . . ?
C35 C34 C4 120.88(17) . . ?
C39 C34 C4 121.40(16) . . ?
C36 C35 C34 121.12(18) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 121.13(17) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 117.99(17) . . ?
C38 C37 C40 121.37(19) . . ?
C36 C37 C40 120.64(18) . . ?
C37 C38 C39 121.14(18) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 120.91(18) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 116.81(17) . . ?
C46 C41 C5 123.25(17) . . ?
C42 C41 C5 119.92(17) . . ?
C43 C42 C41 121.61(18) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 121.00(19) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 117.42(18) . . ?
C45 C44 C47 121.9(2) . . ?
C43 C44 C47 120.6(2) . . ?
C44 C45 C46 121.66(19) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 121.17(19) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C48 C53 106.97(15) . . ?
C52 C48 C49 101.70(14) . . ?
C53 C48 C49 113.28(15) . . ?
C52 C48 C60 112.44(15) . . ?
C53 C48 C60 116.66(15) . . ?
C49 C48 C60 104.87(14) . . ?
C50 C49 C67 128.36(17) . . ?
C50 C49 C48 109.63(16) . . ?
C67 C49 C48 121.37(16) . . ?
C49 C50 C74 125.97(17) . . ?
C49 C50 C51 109.67(16) . . ?
C74 C50 C51 124.36(16) . . ?
C52 C51 C81 126.75(17) . . ?
C52 C51 C50 109.10(16) . . ?
C81 C51 C50 124.15(16) . . ?
C51 C52 C88 128.53(17) . . ?
C51 C52 C48 109.79(16) . . ?
C88 C52 C48 121.12(16) . . ?
C58 C53 C54 117.62(19) . . ?
C58 C53 C48 124.16(17) . . ?
C54 C53 C48 117.80(17) . . ?
C55 C54 C53 121.3(2) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 117.8(2) . . ?
C57 C56 C59 121.8(2) . . ?
C55 C56 C59 120.4(2) . . ?
C56 C57 C58 121.6(2) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 120.65(19) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 116.98(18) . . ?
C61 C60 C48 121.59(17) . . ?
C65 C60 C48 121.09(16) . . ?
C62 C61 C60 121.20(19) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 121.25(19) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.0(2) . . ?
C62 C63 C66 121.0(2) . . ?
C64 C63 C66 121.1(2) . . ?
C65 C64 C63 120.8(2) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C60 121.75(19) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 117.66(18) . . ?
C68 C67 C49 122.26(18) . . ?
C72 C67 C49 119.98(18) . . ?
C67 C68 C69 120.9(2) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 121.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C71 117.5(2) . . ?
C69 C70 C73 121.0(2) . . ?
C71 C70 C73 121.5(2) . . ?
C70 C71 C72 121.7(2) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 120.6(2) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 117.94(18) . . ?
C75 C74 C50 120.46(17) . . ?
C79 C74 C50 121.60(17) . . ?
C76 C75 C74 120.92(19) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 121.3(2) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C76 117.61(18) . . ?
C78 C77 C80 121.1(2) . . ?
C76 C77 C80 121.3(2) . . ?
C77 C78 C79 121.64(19) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C74 120.61(19) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.70(18) . . ?
C82 C81 C51 121.91(17) . . ?
C86 C81 C51 120.39(17) . . ?
C83 C82 C81 120.89(19) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C84 C83 C82 121.5(2) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 117.66(19) . . ?
C83 C84 C87 121.7(2) . . ?
C85 C84 C87 120.7(2) . . ?
C86 C85 C84 121.3(2) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C85 C86 C81 120.91(19) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 116.94(17) . . ?
C89 C88 C52 120.65(17) . . ?
C93 C88 C52 122.29(17) . . ?
C90 C89 C88 121.18(19) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C91 C90 C89 121.92(19) . . ?
C91 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
C90 C91 C92 117.25(18) . . ?
C90 C91 C94 120.68(19) . . ?
C92 C91 C94 122.07(19) . . ?
C91 C92 C93 121.38(18) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C92 C93 C88 121.24(18) . . ?
C92 C93 H93 119.4 . . ?
C88 C93 H93 119.4 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 C5 1.534(2) . ?
C1 C13 1.539(2) . ?
C1 C6 1.540(2) . ?
C1 C2 1.552(2) . ?
C2 C3 1.350(3) . ?
C2 C20 1.479(2) . ?
C3 C4 1.480(2) . ?
C3 C27 1.486(2) . ?
C4 C5 1.354(2) . ?
C4 C34 1.482(2) . ?
C5 C41 1.475(2) . ?
C6 C11 1.384(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 C12 1.510(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 C19 1.506(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.393(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C26 1.508(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.384(3) . ?
C27 C32 1.392(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 C33 1.515(3) . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(2) . ?
C34 C39 1.392(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 C40 1.505(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.390(3) . ?
C41 C42 1.401(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 C47 1.509(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C52 1.530(2) . ?
C48 C53 1.538(3) . ?
C48 C49 1.538(2) . ?
C48 C60 1.539(3) . ?
C49 C50 1.342(3) . ?
C49 C67 1.487(2) . ?
C50 C74 1.484(2) . ?
C50 C51 1.485(2) . ?
C51 C52 1.352(3) . ?
C51 C81 1.482(2) . ?
C52 C88 1.479(2) . ?
C53 C58 1.386(3) . ?
C53 C54 1.390(3) . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(3) . ?
C56 C59 1.512(3) . ?
C57 C58 1.393(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.389(3) . ?
C60 C65 1.392(3) . ?
C61 C62 1.387(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 C66 1.510(3) . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.385(3) . ?
C67 C72 1.388(3) . ?
C68 C69 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(4) . ?
C70 C73 1.521(3) . ?
C71 C72 1.387(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.389(3) . ?
C74 C79 1.390(3) . ?
C75 C76 1.387(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(3) . ?
C77 C80 1.509(3) . ?
C78 C79 1.386(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(3) . ?
C81 C86 1.394(3) . ?
C82 C83 1.387(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.382(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.389(3) . ?
C84 C87 1.514(3) . ?
C85 C86 1.384(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.391(3) . ?
C88 C93 1.394(3) . ?
C89 C90 1.381(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.380(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.383(3) . ?
C91 C94 1.509(3) . ?
C92 C93 1.387(3) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
