#------------------------------------------------------------------------------
#$Date: 2020-08-01 02:13:01 +0300 (Sat, 01 Aug 2020) $
#$Revision: 254710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038632.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_4038632
loop_
_publ_author_name
'Berrocal, Jose Augusto'
'Pfeifer, Lukas'
'Heijnen, Dorus'
'Feringa, Ben L.'
_publ_section_title
;
 Synthesis of Core-Modified Third-Generation Light-Driven Molecular
 Motors.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01235
_journal_year                    2020
_chemical_formula_moiety         'C44 H32 O2'
_chemical_formula_sum            'C44 H32 O2'
_chemical_formula_weight         592.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 108.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1264(3)
_cell_length_b                   11.2302(3)
_cell_length_c                   20.1932(5)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.64
_cell_measurement_theta_min      3.29
_cell_volume                     3044.09(13)
_computing_cell_refinement       'Bruker SAINT 8.37A'
_computing_data_collection       'Bruker APEX3 V2016.1-0'
_computing_data_reduction        'Bruker SAINT 8.37A'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.075
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_pale_red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+1.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5658
_reflns_number_total             6492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01235_si_001.cif
_cod_data_source_block           LP18005_XPREP_a
_cod_original_cell_volume        3044.08(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038632
_shelx_shelxl_version_number     2018/1
_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   0.889
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_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_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
O1 O 0.36654(7) 1.09966(9) 0.65552(5) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.52656(8) 0.66470(11) 0.61176(6) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.58893(9) 0.56167(12) 0.64213(6) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.56777(10) 0.45432(12) 0.66905(7) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.501062 0.435128 0.666058 0.025 Uiso 1 1 calc R U . . .
C4 C 0.64424(10) 0.37546(13) 0.70025(7) 0.0254(3) Uani 1 1 d . . . . .
H4 H 0.629130 0.301931 0.717940 0.031 Uiso 1 1 calc R U . . .
C5 C 0.74313(10) 0.40228(13) 0.70610(7) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.794445 0.346628 0.726871 0.031 Uiso 1 1 calc R U . . .
C6 C 0.76623(9) 0.51005(13) 0.68158(7) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.833393 0.529796 0.686249 0.026 Uiso 1 1 calc R U . . .
C7 C 0.68971(9) 0.58881(12) 0.65008(6) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.69393(9) 0.70618(12) 0.62021(6) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.77395(9) 0.76376(13) 0.60771(6) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.838894 0.730288 0.623567 0.024 Uiso 1 1 calc R U . . .
C10 C 0.75723(10) 0.87071(13) 0.57176(7) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.811140 0.911694 0.563278 0.026 Uiso 1 1 calc R U . . .
C11 C 0.66102(10) 0.91848(13) 0.54791(7) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.650320 0.991734 0.523152 0.027 Uiso 1 1 calc R U . . .
C12 C 0.58074(9) 0.86054(13) 0.55982(7) 0.0203(3) Uani 1 1 d . . . . .
H12 H 0.515571 0.892981 0.542323 0.024 Uiso 1 1 calc R U . . .
C13 C 0.59672(9) 0.75438(12) 0.59768(6) 0.0168(2) Uani 1 1 d . . . . .
C14 C 0.42489(9) 0.68085(11) 0.59367(6) 0.0153(2) Uani 1 1 d . . . . .
C15 C 0.34131(8) 0.58401(11) 0.57143(6) 0.0147(2) Uani 1 1 d . . . . .
C16 C 0.25216(9) 0.66074(12) 0.52723(6) 0.0154(2) Uani 1 1 d . . . . .
C17 C 0.27405(9) 0.78312(12) 0.55015(6) 0.0157(2) Uani 1 1 d . . . . .
C18 C 0.20652(9) 0.87535(12) 0.54895(7) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.137998 0.866299 0.523389 0.023 Uiso 1 1 calc R U . A 1
C19 C 0.24004(9) 0.97884(12) 0.58494(7) 0.0211(3) Uani 0.468(5) 1 d . . P B 1
O2 O 0.1763(5) 1.0727(6) 0.5734(2) 0.0207(8) Uani 0.468(5) 1 d . . P B 1
C31 C 0.1411(2) 1.0888(3) 0.63216(17) 0.0294(9) Uani 0.468(5) 1 d . . P B 1
H31A H 0.099008 1.159976 0.625109 0.044 Uiso 0.468(5) 1 calc R U P B 1
H31B H 0.198031 1.098323 0.674475 0.044 Uiso 0.468(5) 1 calc R U P B 1
H31C H 0.102175 1.018971 0.637064 0.044 Uiso 0.468(5) 1 calc R U P B 1
C19' C 0.24004(9) 0.97884(12) 0.58494(7) 0.0211(3) Uani 0.532(5) 1 d . . P B 2
O2' O 0.1802(4) 1.0695(5) 0.5976(2) 0.0245(9) Uani 0.532(5) 1 d . . P B 2
C31' C 0.0765(2) 1.0451(3) 0.57950(18) 0.0337(8) Uani 0.532(5) 1 d . . P B 2
H31D H 0.048933 1.035484 0.528875 0.050 Uiso 0.532(5) 1 calc R U P B 2
H31E H 0.042967 1.111394 0.594528 0.050 Uiso 0.532(5) 1 calc R U P B 2
H31F H 0.066230 0.971734 0.602584 0.050 Uiso 0.532(5) 1 calc R U P B 2
C20 C 0.34312(9) 0.99342(12) 0.62272(6) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.40957(9) 0.90169(12) 0.62521(6) 0.0166(2) Uani 1 1 d . . . . .
H21 H 0.477933 0.910203 0.651325 0.020 Uiso 1 1 calc R U . . .
C22 C 0.37469(9) 0.79572(11) 0.58861(6) 0.0154(2) Uani 1 1 d . . . . .
C23 C 0.36751(9) 0.48939(12) 0.52507(6) 0.0183(3) Uani 1 1 d . . . . .
H23A H 0.311745 0.433708 0.508187 0.027 Uiso 1 1 calc R U . . .
H23B H 0.427101 0.445824 0.552168 0.027 Uiso 1 1 calc R U . . .
H23C H 0.380398 0.528242 0.485281 0.027 Uiso 1 1 calc R U . . .
C24 C 0.31939(8) 0.53346(12) 0.63643(6) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.32009(9) 0.41156(12) 0.64974(7) 0.0192(3) Uani 1 1 d . . . . .
H25 H 0.332917 0.357032 0.617595 0.023 Uiso 1 1 calc R U . . .
C26 C 0.30220(10) 0.36835(13) 0.70972(7) 0.0223(3) Uani 1 1 d . . . . .
H26 H 0.302451 0.284992 0.717793 0.027 Uiso 1 1 calc R U . . .
C27 C 0.28411(9) 0.44670(13) 0.75736(6) 0.0212(3) Uani 1 1 d . . . . .
H27 H 0.273089 0.417608 0.798519 0.025 Uiso 1 1 calc R U . . .
C28 C 0.28225(9) 0.56820(13) 0.74433(6) 0.0197(3) Uani 1 1 d . . . . .
H28 H 0.269199 0.622373 0.776569 0.024 Uiso 1 1 calc R U . . .
C29 C 0.29933(9) 0.61126(12) 0.68450(6) 0.0172(2) Uani 1 1 d . . . . .
H29 H 0.297346 0.694617 0.676148 0.021 Uiso 1 1 calc R U . . .
C30 C 0.46966(10) 1.12068(14) 0.69105(8) 0.0282(3) Uani 1 1 d . . . . .
H30A H 0.507145 1.117567 0.657611 0.042 Uiso 1 1 calc R U . . .
H30B H 0.494819 1.059518 0.726837 0.042 Uiso 1 1 calc R U . . .
H30C H 0.477738 1.199390 0.713073 0.042 Uiso 1 1 calc R U . . .
C32 C 0.17021(9) 0.62616(12) 0.47323(6) 0.0158(2) Uani 1 1 d . . . . .
C33 C 0.11560(9) 0.51263(12) 0.45949(6) 0.0168(2) Uani 1 1 d . . . . .
C34 C 0.12132(9) 0.41057(12) 0.49971(6) 0.0195(3) Uani 1 1 d . . . . .
H34 H 0.171999 0.403241 0.543342 0.023 Uiso 1 1 calc R U . . .
C35 C 0.05246(10) 0.31934(13) 0.47570(7) 0.0218(3) Uani 1 1 d . . . . .
H35 H 0.057396 0.249085 0.502774 0.026 Uiso 1 1 calc R U . . .
C36 C -0.02355(10) 0.32956(13) 0.41257(7) 0.0224(3) Uani 1 1 d . . . . .
H36 H -0.069229 0.265862 0.396576 0.027 Uiso 1 1 calc R U . . .
C37 C -0.03291(9) 0.43225(13) 0.37292(7) 0.0217(3) Uani 1 1 d . . . . .
H37 H -0.085630 0.440357 0.330365 0.026 Uiso 1 1 calc R U . . .
C38 C 0.03595(9) 0.52281(12) 0.39645(6) 0.0178(3) Uani 1 1 d . . . . .
C39 C 0.04072(9) 0.64020(12) 0.36650(6) 0.0181(3) Uani 1 1 d . . . . .
C40 C -0.01393(10) 0.68643(14) 0.30195(7) 0.0237(3) Uani 1 1 d . . . . .
H40 H -0.067326 0.642380 0.271520 0.028 Uiso 1 1 calc R U . . .
C41 C 0.01081(10) 0.79751(14) 0.28287(7) 0.0253(3) Uani 1 1 d . . . . .
H41 H -0.026560 0.830780 0.239317 0.030 Uiso 1 1 calc R U . . .
C42 C 0.09017(10) 0.86093(13) 0.32712(7) 0.0232(3) Uani 1 1 d . . . . .
H42 H 0.106920 0.936751 0.313123 0.028 Uiso 1 1 calc R U . . .
C43 C 0.14539(9) 0.81477(13) 0.39165(7) 0.0213(3) Uani 1 1 d . . . . .
H43 H 0.200362 0.857955 0.420980 0.026 Uiso 1 1 calc R U . . .
C44 C 0.11931(9) 0.70462(12) 0.41285(6) 0.0173(3) Uani 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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
C20 O1 C30 116.52(11) . . ?
C14 C1 C2 130.87(11) . . ?
C14 C1 C13 123.79(11) . . ?
C2 C1 C13 105.20(10) . . ?
C3 C2 C7 118.21(12) . . ?
C3 C2 C1 132.19(11) . . ?
C7 C2 C1 109.23(11) . . ?
C4 C3 C2 119.90(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.15(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.92(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.96(12) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 121.80(12) . . ?
C6 C7 C8 129.72(12) . . ?
C2 C7 C8 108.48(11) . . ?
C9 C8 C13 121.76(12) . . ?
C9 C8 C7 129.41(12) . . ?
C13 C8 C7 108.58(11) . . ?
C10 C9 C8 118.84(12) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.10(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.16(13) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.50(12) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 118.59(11) . . ?
C12 C13 C1 132.30(11) . . ?
C8 C13 C1 108.35(11) . . ?
C1 C14 C22 125.28(11) . . ?
C1 C14 C15 127.96(11) . . ?
C22 C14 C15 106.70(10) . . ?
C23 C15 C24 114.40(11) . . ?
C23 C15 C16 109.81(9) . . ?
C24 C15 C16 110.45(9) . . ?
C23 C15 C14 110.63(9) . . ?
C24 C15 C14 110.13(9) . . ?
C16 C15 C14 100.55(10) . . ?
C32 C16 C17 124.23(11) . . ?
C32 C16 C15 128.95(12) . . ?
C17 C16 C15 106.69(10) . . ?
C22 C17 C18 120.19(12) . . ?
C22 C17 C16 110.57(11) . . ?
C18 C17 C16 128.09(11) . . ?
C19' C18 C17 119.66(11) . . ?
C19 C18 C17 119.66(11) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O2 C19 C18 117.7(3) . . ?
O2 C19 C20 120.9(3) . . ?
C18 C19 C20 120.38(12) . . ?
C19 O2 C31 109.8(3) . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19' O2' 125.8(2) . . ?
C18 C19' C20 120.38(12) . . ?
O2' C19' C20 113.2(2) . . ?
C19' O2' C31' 116.5(4) . . ?
O2' C31' H31D 109.5 . . ?
O2' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
O2' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
O1 C20 C21 125.32(11) . . ?
O1 C20 C19 114.55(11) . . ?
C21 C20 C19 120.10(12) . . ?
O1 C20 C19' 114.55(11) . . ?
C21 C20 C19' 120.10(12) . . ?
C20 C21 C22 119.21(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.43(11) . . ?
C17 C22 C14 109.69(11) . . ?
C21 C22 C14 128.88(11) . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.05(11) . . ?
C25 C24 C15 122.17(11) . . ?
C29 C24 C15 119.78(11) . . ?
C24 C25 C26 121.00(12) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.21(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.31(12) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.55(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 120.87(12) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C32 C33 131.01(11) . . ?
C16 C32 C44 123.53(12) . . ?
C33 C32 C44 105.45(10) . . ?
C34 C33 C38 118.43(12) . . ?
C34 C33 C32 132.20(11) . . ?
C38 C33 C32 108.81(11) . . ?
C33 C34 C35 119.70(12) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.95(13) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 120.32(12) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 118.83(12) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C33 121.69(12) . . ?
C37 C38 C39 129.69(12) . . ?
C33 C38 C39 108.58(11) . . ?
C40 C39 C44 121.53(13) . . ?
C40 C39 C38 129.84(12) . . ?
C44 C39 C38 108.47(11) . . ?
C41 C40 C39 118.88(12) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.38(12) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 120.94(13) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.49(12) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 118.69(11) . . ?
C43 C44 C32 131.83(11) . . ?
C39 C44 C32 108.57(11) . . ?
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
O1 C20 1.3547(16) . ?
O1 C30 1.4288(16) . ?
C1 C14 1.3793(16) . ?
C1 C2 1.4678(17) . ?
C1 C13 1.5010(17) . ?
C2 C3 1.3927(19) . ?
C2 C7 1.4153(17) . ?
C3 C4 1.3871(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3977(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3882(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.4585(18) . ?
C8 C9 1.3919(18) . ?
C8 C13 1.4129(17) . ?
C9 C10 1.3852(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3997(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3918(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3961(18) . ?
C12 H12 0.9500 . ?
C14 C22 1.4601(17) . ?
C14 C15 1.5646(16) . ?
C15 C23 1.5358(17) . ?
C15 C24 1.5473(16) . ?
C15 C16 1.5571(16) . ?
C16 C32 1.3760(16) . ?
C16 C17 1.4524(18) . ?
C17 C22 1.3988(16) . ?
C17 C18 1.4032(18) . ?
C18 C19' 1.3743(19) . ?
C18 C19 1.3743(19) . ?
C18 H18 0.9500 . ?
C19 O2 1.359(7) . ?
C19 C20 1.4273(18) . ?
O2 C31 1.433(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19' O2' 1.397(6) . ?
C19' C20 1.4273(18) . ?
O2' C31' 1.420(6) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C20 C21 1.3840(18) . ?
C21 C22 1.4066(17) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.3946(18) . ?
C24 C29 1.3990(17) . ?
C25 C26 1.3988(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3906(17) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.4712(17) . ?
C32 C44 1.4946(17) . ?
C33 C34 1.3924(18) . ?
C33 C38 1.4168(17) . ?
C34 C35 1.3918(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.3923(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3851(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.4607(19) . ?
C39 C40 1.3920(18) . ?
C39 C44 1.4087(17) . ?
C40 C41 1.382(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.3934(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.3955(19) . ?
C43 H43 0.9500 . ?
