#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:38:14 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133253.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_4133253
loop_
_publ_author_name
'Rösel, Sören'
'Becker, Jonathan'
'Allen, Wesley D.'
'Schreiner, Peter R.'
_publ_section_title
;
 Probing the Delicate Balance between Pauli Repulsion and London
 Dispersion with Triphenylmethyl Derivatives.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14421
_journal_page_last               14432
_journal_paper_doi               10.1021/jacs.8b09145
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C110 H78 O2'
_chemical_formula_weight         1431.72
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                119.4348(14)
_cell_angle_beta                 91.4672(18)
_cell_angle_gamma                97.0346(17)
_cell_formula_units_Z            1
_cell_length_a                   11.3090(5)
_cell_length_b                   13.9251(6)
_cell_length_c                   14.1513(6)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.34
_cell_volume                     1916.74(15)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            95593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.292
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+1.1737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6667
_reflns_number_total             8145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            D17086.cif
_cod_data_source_block           D17086
_cod_database_code               4133253
_shelx_shelxl_version_number     2016/6
_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   0.956
_shelx_estimated_absorpt_t_max   0.993
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
O1 O 0.49043(8) 0.46149(8) 0.52210(8) 0.0116(2) Uani 1 1 d . .
C1 C 0.60199(12) 0.46750(11) 0.57909(11) 0.0113(3) Uani 1 1 d . .
C11 C 0.55976(12) 0.38038(11) 0.61288(11) 0.0114(3) Uani 1 1 d . .
C12 C 0.57644(13) 0.40376(12) 0.72014(12) 0.0134(3) Uani 1 1 d . .
H12 H 0.619365 0.473836 0.773973 0.016 Uiso 1 1 calc R U
C13 C 0.53071(13) 0.32522(12) 0.75001(12) 0.0153(3) Uani 1 1 d . .
C14 C 0.46706(13) 0.22367(12) 0.67033(12) 0.0156(3) Uani 1 1 d . .
H14 H 0.434436 0.170679 0.690213 0.019 Uiso 1 1 calc R U
C15 C 0.44987(13) 0.19761(12) 0.56165(12) 0.0144(3) Uani 1 1 d . .
C16 C 0.49700(12) 0.27667(12) 0.53380(11) 0.0132(3) Uani 1 1 d . .
H16 H 0.486381 0.259950 0.460171 0.016 Uiso 1 1 calc R U
C17 C 0.55141(14) 0.35068(12) 0.86487(12) 0.0171(3) Uani 1 1 d . .
C18 C 0.66207(15) 0.40447(13) 0.92503(13) 0.0219(3) Uani 1 1 d . .
H18 H 0.725225 0.424963 0.892334 0.026 Uiso 1 1 calc R U
C19 C 0.68112(17) 0.42854(14) 1.03263(13) 0.0270(4) Uani 1 1 d . .
H19 H 0.756996 0.465169 1.072802 0.032 Uiso 1 1 calc R U
C20 C 0.58973(18) 0.39919(14) 1.08100(13) 0.0273(4) Uani 1 1 d . .
H20 H 0.602893 0.415341 1.154272 0.033 Uiso 1 1 calc R U
C21 C 0.47948(17) 0.34645(13) 1.02279(13) 0.0263(4) Uani 1 1 d . .
H21 H 0.416508 0.326653 1.056121 0.032 Uiso 1 1 calc R U
C22 C 0.46037(16) 0.32219(13) 0.91524(13) 0.0219(3) Uani 1 1 d . .
H22 H 0.384202 0.285706 0.875639 0.026 Uiso 1 1 calc R U
C23 C 0.38408(14) 0.08689(12) 0.47804(12) 0.0165(3) Uani 1 1 d . .
C24 C 0.29026(15) 0.03294(14) 0.50464(14) 0.0254(4) Uani 1 1 d . .
H24 H 0.266965 0.068155 0.576643 0.030 Uiso 1 1 calc R U
C25 C 0.22988(17) -0.07193(14) 0.42738(15) 0.0293(4) Uani 1 1 d . .
H25 H 0.166253 -0.107787 0.446988 0.035 Uiso 1 1 calc R U
C26 C 0.26241(15) -0.12344(13) 0.32285(14) 0.0246(4) Uani 1 1 d . .
H26 H 0.221606 -0.195080 0.270178 0.030 Uiso 1 1 calc R U
C27 C 0.35444(15) -0.07088(13) 0.29460(13) 0.0225(3) Uani 1 1 d . .
H27 H 0.376384 -0.106278 0.222125 0.027 Uiso 1 1 calc R U
C28 C 0.41537(14) 0.03356(12) 0.37139(13) 0.0189(3) Uani 1 1 d . .
H28 H 0.478814 0.068848 0.351042 0.023 Uiso 1 1 calc R U
C31 C 0.70295(12) 0.43614(11) 0.50299(11) 0.0118(3) Uani 1 1 d . .
C32 C 0.75610(13) 0.34161(12) 0.47369(11) 0.0133(3) Uani 1 1 d . .
H32 H 0.728747 0.292338 0.499622 0.016 Uiso 1 1 calc R U
C33 C 0.84997(13) 0.31828(12) 0.40604(11) 0.0144(3) Uani 1 1 d . .
C34 C 0.88513(13) 0.38866(12) 0.36500(12) 0.0154(3) Uani 1 1 d . .
H34 H 0.945297 0.371074 0.315957 0.018 Uiso 1 1 calc R U
C35 C 0.83403(13) 0.48461(12) 0.39420(11) 0.0139(3) Uani 1 1 d . .
C36 C 0.74572(12) 0.50908(11) 0.46579(11) 0.0127(3) Uani 1 1 d . .
H36 H 0.713848 0.576516 0.489876 0.015 Uiso 1 1 calc R U
C37 C 0.91207(14) 0.22030(13) 0.37698(12) 0.0181(3) Uani 1 1 d . .
C38 C 0.85055(16) 0.11817(14) 0.35650(14) 0.0251(4) Uani 1 1 d . .
H38 H 0.767744 0.111052 0.366157 0.030 Uiso 1 1 calc R U
C39 C 0.9098(2) 0.02640(16) 0.32194(17) 0.0381(5) Uani 1 1 d . .
H39 H 0.866560 -0.043434 0.306603 0.046 Uiso 1 1 calc R U
C40 C 1.0301(2) 0.03540(18) 0.30967(17) 0.0410(5) Uani 1 1 d . .
H40 H 1.069569 -0.027969 0.285395 0.049 Uiso 1 1 calc R U
C41 C 1.09346(18) 0.13744(17) 0.33292(16) 0.0350(4) Uani 1 1 d . .
H41 H 1.177081 0.144764 0.326557 0.042 Uiso 1 1 calc R U
C42 C 1.03460(15) 0.22883(15) 0.36550(14) 0.0252(4) Uani 1 1 d . .
H42 H 1.078249 0.298298 0.380229 0.030 Uiso 1 1 calc R U
C43 C 0.87372(13) 0.56029(12) 0.35092(11) 0.0145(3) Uani 1 1 d . .
C44 C 0.99306(14) 0.57670(13) 0.33324(14) 0.0224(3) Uani 1 1 d . .
H44 H 1.048793 0.539821 0.349550 0.027 Uiso 1 1 calc R U
C45 C 1.03195(16) 0.64584(14) 0.29232(15) 0.0285(4) Uani 1 1 d . .
H45 H 1.113775 0.655704 0.280509 0.034 Uiso 1 1 calc R U
C46 C 0.95244(16) 0.70064(14) 0.26850(15) 0.0277(4) Uani 1 1 d . .
H46 H 0.978933 0.747590 0.239743 0.033 Uiso 1 1 calc R U
C47 C 0.83334(16) 0.68622(14) 0.28715(14) 0.0260(4) Uani 1 1 d . .
H47 H 0.778157 0.723989 0.271537 0.031 Uiso 1 1 calc R U
C48 C 0.79427(14) 0.61700(13) 0.32845(13) 0.0197(3) Uani 1 1 d . .
H48 H 0.712722 0.608276 0.341470 0.024 Uiso 1 1 calc R U
C51 C 0.63900(13) 0.58444(11) 0.67752(11) 0.0116(3) Uani 1 1 d . .
C52 C 0.56235(13) 0.66332(12) 0.71089(11) 0.0134(3) Uani 1 1 d . .
H52 H 0.484384 0.643692 0.673941 0.016 Uiso 1 1 calc R U
C53 C 0.59862(13) 0.77156(12) 0.79843(12) 0.0152(3) Uani 1 1 d . .
C54 C 0.71159(14) 0.79732(12) 0.85467(12) 0.0163(3) Uani 1 1 d . .
H54 H 0.737591 0.870849 0.913351 0.020 Uiso 1 1 calc R U
C55 C 0.78682(13) 0.71733(12) 0.82641(12) 0.0147(3) Uani 1 1 d . .
C56 C 0.75032(13) 0.61174(12) 0.73574(11) 0.0138(3) Uani 1 1 d . .
H56 H 0.802557 0.557562 0.713438 0.017 Uiso 1 1 calc R U
C57 C 0.51629(15) 0.85559(13) 0.83009(12) 0.0204(3) Uani 1 1 d . .
C58 C 0.56140(17) 0.96849(13) 0.87315(13) 0.0253(4) Uani 1 1 d . .
H58 H 0.645529 0.992035 0.884363 0.030 Uiso 1 1 calc R U
C59 C 0.48463(19) 1.04671(15) 0.89975(14) 0.0328(4) Uani 1 1 d . .
H59 H 0.516352 1.123469 0.930127 0.039 Uiso 1 1 calc R U
C60 C 0.3626(2) 1.01318(16) 0.88216(14) 0.0359(5) Uani 1 1 d . .
H60 H 0.310240 1.066310 0.897234 0.043 Uiso 1 1 calc R U
C61 C 0.31602(18) 0.90171(16) 0.84237(14) 0.0331(4) Uani 1 1 d . .
H61 H 0.231831 0.879053 0.832972 0.040 Uiso 1 1 calc R U
C62 C 0.39292(15) 0.82317(14) 0.81628(13) 0.0252(4) Uani 1 1 d . .
H62 H 0.360850 0.746946 0.788846 0.030 Uiso 1 1 calc R U
C63 C 0.90164(14) 0.74135(13) 0.89344(12) 0.0198(3) Uani 1 1 d . .
C64 C 0.93256(16) 0.66372(16) 0.92100(15) 0.0306(4) Uani 1 1 d . .
H64 H 0.880519 0.595091 0.895526 0.037 Uiso 1 1 calc R U
C65 C 1.03811(18) 0.68495(18) 0.98505(17) 0.0396(5) Uani 1 1 d . .
H65 H 1.057661 0.631170 1.003204 0.048 Uiso 1 1 calc R U
C66 C 1.11452(18) 0.78417(18) 1.02229(16) 0.0413(5) Uani 1 1 d . .
H66 H 1.187114 0.798864 1.065684 0.050 Uiso 1 1 calc R U
C67 C 1.08492(18) 0.86127(17) 0.99622(18) 0.0427(5) Uani 1 1 d . .
H67 H 1.137238 0.929863 1.022306 0.051 Uiso 1 1 calc R U
C68 C 0.97904(16) 0.84071(15) 0.93189(15) 0.0318(4) Uani 1 1 d . .
H68 H 0.960033 0.895123 0.914431 0.038 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 0.0033 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'
O O 0.0106 0.0060 '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_3
C1 O1 O1 108.80(10) 2_666
O1 C1 C51 110.44(11) .
O1 C1 C11 98.49(10) .
C51 C1 C11 112.27(11) .
O1 C1 C31 111.50(11) .
C51 C1 C31 110.01(11) .
C11 C1 C31 113.68(11) .
C12 C11 C16 119.29(13) .
C12 C11 C1 121.98(12) .
C16 C11 C1 118.64(12) .
C11 C12 C13 120.86(13) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C14 C13 C12 118.72(13) .
C14 C13 C17 121.08(13) .
C12 C13 C17 120.20(13) .
C13 C14 C15 121.60(13) .
C13 C14 H14 119.2 .
C15 C14 H14 119.2 .
C16 C15 C14 118.62(13) .
C16 C15 C23 121.26(13) .
C14 C15 C23 120.11(13) .
C15 C16 C11 120.90(13) .
C15 C16 H16 119.5 .
C11 C16 H16 119.5 .
C22 C17 C18 118.29(14) .
C22 C17 C13 120.88(14) .
C18 C17 C13 120.83(14) .
C19 C18 C17 120.73(16) .
C19 C18 H18 119.6 .
C17 C18 H18 119.6 .
C20 C19 C18 120.08(17) .
C20 C19 H19 120.0 .
C18 C19 H19 120.0 .
C21 C20 C19 119.93(15) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 120.05(16) .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C21 C22 C17 120.91(16) .
C21 C22 H22 119.5 .
C17 C22 H22 119.5 .
C24 C23 C28 118.10(14) .
C24 C23 C15 120.72(14) .
C28 C23 C15 121.17(13) .
C23 C24 C25 121.08(16) .
C23 C24 H24 119.5 .
C25 C24 H24 119.5 .
C26 C25 C24 119.98(16) .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C25 C26 C27 119.82(15) .
C25 C26 H26 120.1 .
C27 C26 H26 120.1 .
C26 C27 C28 120.49(15) .
C26 C27 H27 119.8 .
C28 C27 H27 119.8 .
C27 C28 C23 120.52(15) .
C27 C28 H28 119.7 .
C23 C28 H28 119.7 .
C32 C31 C36 119.01(13) .
C32 C31 C1 122.96(12) .
C36 C31 C1 117.98(12) .
C31 C32 C33 120.66(13) .
C31 C32 H32 119.7 .
C33 C32 H32 119.7 .
C34 C33 C32 118.79(13) .
C34 C33 C37 119.29(13) .
C32 C33 C37 121.91(13) .
C33 C34 C35 121.49(13) .
C33 C34 H34 119.3 .
C35 C34 H34 119.3 .
C36 C35 C34 118.61(13) .
C36 C35 C43 120.40(13) .
C34 C35 C43 120.99(13) .
C35 C36 C31 121.22(13) .
C35 C36 H36 119.4 .
C31 C36 H36 119.4 .
C38 C37 C42 118.41(15) .
C38 C37 C33 121.84(14) .
C42 C37 C33 119.71(14) .
C37 C38 C39 120.22(17) .
C37 C38 H38 119.9 .
C39 C38 H38 119.9 .
C40 C39 C38 120.86(18) .
C40 C39 H39 119.6 .
C38 C39 H39 119.6 .
C39 C40 C41 119.62(17) .
C39 C40 H40 120.2 .
C41 C40 H40 120.2 .
C40 C41 C42 119.86(18) .
C40 C41 H41 120.1 .
C42 C41 H41 120.1 .
C41 C42 C37 120.99(17) .
C41 C42 H42 119.5 .
C37 C42 H42 119.5 .
C44 C43 C48 118.37(14) .
C44 C43 C35 119.98(14) .
C48 C43 C35 121.64(13) .
C45 C44 C43 121.08(16) .
C45 C44 H44 119.5 .
C43 C44 H44 119.5 .
C46 C45 C44 120.38(16) .
C46 C45 H45 119.8 .
C44 C45 H45 119.8 .
C45 C46 C47 119.15(15) .
C45 C46 H46 120.4 .
C47 C46 H46 120.4 .
C46 C47 C48 120.51(16) .
C46 C47 H47 119.7 .
C48 C47 H47 119.7 .
C47 C48 C43 120.49(15) .
C47 C48 H48 119.8 .
C43 C48 H48 119.8 .
C52 C51 C56 119.31(13) .
C52 C51 C1 121.09(12) .
C56 C51 C1 119.59(12) .
C51 C52 C53 120.76(13) .
C51 C52 H52 119.6 .
C53 C52 H52 119.6 .
C54 C53 C52 118.72(13) .
C54 C53 C57 121.61(13) .
C52 C53 C57 119.67(13) .
C55 C54 C53 121.25(13) .
C55 C54 H54 119.4 .
C53 C54 H54 119.4 .
C54 C55 C56 118.58(13) .
C54 C55 C63 121.19(13) .
C56 C55 C63 120.19(13) .
C51 C56 C55 121.20(13) .
C51 C56 H56 119.4 .
C55 C56 H56 119.4 .
C62 C57 C58 118.73(15) .
C62 C57 C53 120.69(14) .
C58 C57 C53 120.58(15) .
C59 C58 C57 120.70(18) .
C59 C58 H58 119.6 .
C57 C58 H58 119.6 .
C60 C59 C58 120.07(17) .
C60 C59 H59 120.0 .
C58 C59 H59 120.0 .
C59 C60 C61 120.05(17) .
C59 C60 H60 120.0 .
C61 C60 H60 120.0 .
C60 C61 C62 119.91(18) .
C60 C61 H61 120.0 .
C62 C61 H61 120.0 .
C57 C62 C61 120.46(17) .
C57 C62 H62 119.8 .
C61 C62 H62 119.8 .
C68 C63 C64 118.16(15) .
C68 C63 C55 121.79(15) .
C64 C63 C55 120.03(14) .
C65 C64 C63 121.16(17) .
C65 C64 H64 119.4 .
C63 C64 H64 119.4 .
C66 C65 C64 119.95(19) .
C66 C65 H65 120.0 .
C64 C65 H65 120.0 .
C67 C66 C65 119.46(17) .
C67 C66 H66 120.3 .
C65 C66 H66 120.3 .
C66 C67 C68 121.02(18) .
C66 C67 H67 119.5 .
C68 C67 H67 119.5 .
C63 C68 C67 120.25(18) .
C63 C68 H68 119.9 .
C67 C68 H68 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.4508(16) .
O1 O1 1.4825(18) 2_666
C1 C51 1.5301(18) .
C1 C11 1.5390(19) .
C1 C31 1.5416(19) .
C11 C12 1.389(2) .
C11 C16 1.4006(19) .
C12 C13 1.403(2) .
C12 H12 0.9500 .
C13 C14 1.390(2) .
C13 C17 1.489(2) .
C14 C15 1.398(2) .
C14 H14 0.9500 .
C15 C16 1.395(2) .
C15 C23 1.487(2) .
C16 H16 0.9500 .
C17 C22 1.393(2) .
C17 C18 1.393(2) .
C18 C19 1.393(2) .
C18 H18 0.9500 .
C19 C20 1.383(3) .
C19 H19 0.9500 .
C20 C21 1.379(3) .
C20 H20 0.9500 .
C21 C22 1.392(2) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.391(2) .
C23 C28 1.394(2) .
C24 C25 1.394(2) .
C24 H24 0.9500 .
C25 C26 1.374(3) .
C25 H25 0.9500 .
C26 C27 1.379(2) .
C26 H26 0.9500 .
C27 C28 1.391(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C31 C32 1.391(2) .
C31 C36 1.400(2) .
C32 C33 1.407(2) .
C32 H32 0.9500 .
C33 C34 1.390(2) .
C33 C37 1.491(2) .
C34 C35 1.396(2) .
C34 H34 0.9500 .
C35 C36 1.391(2) .
C35 C43 1.490(2) .
C36 H36 0.9500 .
C37 C38 1.390(2) .
C37 C42 1.397(2) .
C38 C39 1.391(2) .
C38 H38 0.9500 .
C39 C40 1.374(3) .
C39 H39 0.9500 .
C40 C41 1.386(3) .
C40 H40 0.9500 .
C41 C42 1.386(2) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.391(2) .
C43 C48 1.392(2) .
C44 C45 1.383(2) .
C44 H44 0.9500 .
C45 C46 1.382(3) .
C45 H45 0.9500 .
C46 C47 1.389(2) .
C46 H46 0.9500 .
C47 C48 1.389(2) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C51 C52 1.388(2) .
C51 C56 1.389(2) .
C52 C53 1.4007(19) .
C52 H52 0.9500 .
C53 C54 1.396(2) .
C53 C57 1.486(2) .
C54 C55 1.391(2) .
C54 H54 0.9500 .
C55 C56 1.396(2) .
C55 C63 1.489(2) .
C56 H56 0.9500 .
C57 C62 1.390(2) .
C57 C58 1.396(2) .
C58 C59 1.388(2) .
C58 H58 0.9500 .
C59 C60 1.376(3) .
C59 H59 0.9500 .
C60 C61 1.389(3) .
C60 H60 0.9500 .
C61 C62 1.393(2) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C68 1.384(2) .
C63 C64 1.394(2) .
C64 C65 1.389(2) .
C64 H64 0.9500 .
C65 C66 1.379(3) .
C65 H65 0.9500 .
C66 C67 1.368(3) .
C66 H66 0.9500 .
C67 C68 1.396(3) .
C67 H67 0.9500 .
C68 H68 0.9500 .
