#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:41:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/77/7237792.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_7237792
loop_
_publ_author_name
'Sharber, Seth A.'
'Mann, Arielle'
'Shih, Kuo-Chih'
'Mullin, William J.'
'Nieh, Mu-Ping'
'Thomas, Samuel W.'
_publ_section_title
;
 Directed polymorphism and mechanofluorochromism of conjugated materials
 through weak non-covalent control
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8316
_journal_paper_doi               10.1039/C9TC01301F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C44 H24 F10 O8'
_chemical_formula_weight         870.63
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-13 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.489(2)
_cell_angle_beta                 91.139(2)
_cell_angle_gamma                102.556(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5972(8)
_cell_length_b                   13.9199(14)
_cell_length_c                   18.3585(19)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.26
_cell_volume                     1859.8(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31077
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.628
_diffrn_reflns_theta_min         1.130
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       Plate
_exptl_crystal_F_000             884
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl Acetate'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.9880
_exptl_transmission_factor_min   0.9630
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0457
_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)+(0.0650P)²+1.3875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6197
_reflns_number_total             7770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc01301f3.cif
_cod_data_source_block           SS170710_0m_a
_cod_database_code               7237792
_shelx_shelxl_version_number     2017/1
_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   0.959
_shelx_estimated_absorpt_t_max   0.986
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
C1' C 0.6873(2) 0.52761(13) 0.50754(9) 0.0176(4) Uani 1 1 d . .
H1' H 0.815469 0.546185 0.512724 0.021 Uiso 1 1 calc R U
C1 C -0.3357(2) -0.02222(13) 0.48286(10) 0.0186(4) Uani 1 1 d . .
H1 H -0.222340 -0.037396 0.471214 0.022 Uiso 1 1 calc R U
C2' C 0.3970(2) 0.56613(13) 0.53272(9) 0.0174(4) Uani 1 1 d . .
C2 C -0.3390(2) 0.06897(13) 0.52761(10) 0.0178(4) Uani 1 1 d . .
C3' C 0.5870(2) 0.59541(13) 0.54070(9) 0.0177(4) Uani 1 1 d . .
C3 C -0.4937(2) -0.09250(13) 0.45433(10) 0.0177(4) Uani 1 1 d . .
C21 C -0.1582(2) 0.13686(14) 0.55213(11) 0.0211(4) Uani 1 1 d . .
O21 O -0.0198(2) 0.11783(14) 0.53383(15) 0.0742(8) Uani 1 1 d . .
O21' O 0.13629(19) 0.63437(11) 0.53278(8) 0.0315(3) Uani 1 1 d . .
C21' C 0.2746(2) 0.63252(14) 0.56421(10) 0.0192(4) Uani 1 1 d . .
C22 C 0.0030(3) 0.29310(17) 0.61865(14) 0.0382(6) Uani 1 1 d . .
H22A H 0.040758 0.335999 0.581690 0.046 Uiso 1 1 calc R U
H22B H 0.099050 0.257268 0.626177 0.046 Uiso 1 1 calc R U
O22 O -0.16673(19) 0.22211(12) 0.59335(11) 0.0460(5) Uani 1 1 d . .
O22' O 0.33454(17) 0.68562(10) 0.63172(7) 0.0216(3) Uani 1 1 d . .
C22' C 0.2199(3) 0.75143(15) 0.66471(11) 0.0233(4) Uani 1 1 d . .
H22C H 0.116612 0.712565 0.686785 0.028 Uiso 1 1 calc R U
H22D H 0.171791 0.781939 0.626202 0.028 Uiso 1 1 calc R U
C23 C -0.0299(2) 0.35522(14) 0.69032(12) 0.0255(4) Uani 1 1 d . .
C23' C 0.3316(2) 0.83161(14) 0.72348(10) 0.0207(4) Uani 1 1 d . .
C24 C -0.0482(3) 0.31677(17) 0.75479(15) 0.0361(5) Uani 1 1 d . .
F24 F -0.0331(2) 0.22247(11) 0.75221(12) 0.0633(5) Uani 1 1 d . .
F24' F 0.46312(18) 0.91740(10) 0.63273(7) 0.0386(3) Uani 1 1 d . .
C24' C 0.4450(3) 0.91388(15) 0.70450(11) 0.0256(4) Uani 1 1 d . .
C25 C -0.0771(3) 0.3718(2) 0.82135(14) 0.0428(6) Uani 1 1 d . .
F25 F -0.0874(3) 0.33213(18) 0.88244(11) 0.0804(6) Uani 1 1 d . .
F25' F 0.64570(19) 1.07211(10) 0.73564(10) 0.0512(4) Uani 1 1 d . .
C25' C 0.5399(3) 0.99324(16) 0.75689(14) 0.0327(5) Uani 1 1 d . .
C26 C -0.0911(3) 0.46898(19) 0.82526(13) 0.0367(5) Uani 1 1 d . .
F26 F -0.1201(2) 0.52359(14) 0.88974(8) 0.0603(5) Uani 1 1 d . .
F26' F 0.6167(2) 1.06550(11) 0.88233(9) 0.0530(4) Uani 1 1 d . .
C26' C 0.5246(3) 0.99016(16) 0.83067(13) 0.0336(5) Uani 1 1 d . .
C27 C -0.0751(3) 0.51001(15) 0.76273(13) 0.0304(5) Uani 1 1 d . .
F27 F -0.09077(19) 0.60447(9) 0.76594(10) 0.0498(4) Uani 1 1 d . .
F27' F 0.3972(2) 0.90670(11) 0.92393(7) 0.0442(4) Uani 1 1 d . .
C27' C 0.4136(3) 0.90894(17) 0.85185(11) 0.0302(5) Uani 1 1 d . .
C28 C -0.0438(3) 0.45357(15) 0.69644(11) 0.0253(4) Uani 1 1 d . .
F28 F -0.02716(19) 0.49755(11) 0.63722(8) 0.0431(3) Uani 1 1 d . .
F28' F 0.20710(16) 0.75554(9) 0.82097(7) 0.0322(3) Uani 1 1 d . .
C28' C 0.3185(3) 0.83129(14) 0.79829(11) 0.0233(4) Uani 1 1 d . .
C31 C -0.4768(2) -0.18234(13) 0.40587(10) 0.0187(4) Uani 1 1 d . .
C31' C 0.6821(2) 0.68977(14) 0.58301(10) 0.0199(4) Uani 1 1 d . .
C32 C -0.4611(2) -0.25509(14) 0.36266(10) 0.0198(4) Uani 1 1 d . .
C32' C 0.7639(2) 0.76511(14) 0.62230(11) 0.0214(4) Uani 1 1 d . .
C33 C -0.4517(2) -0.34250(13) 0.30928(10) 0.0185(4) Uani 1 1 d . .
C33' C 0.8543(2) 0.84665(13) 0.67924(10) 0.0198(4) Uani 1 1 d . .
C34 C -0.3947(3) -0.33307(14) 0.23858(11) 0.0227(4) Uani 1 1 d . .
H34 H -0.362615 -0.268701 0.225704 0.027 Uiso 1 1 calc R U
C34' C 0.9639(2) 0.93439(14) 0.66336(10) 0.0205(4) Uani 1 1 d . .
H34' H 0.975455 0.943257 0.613445 0.025 Uiso 1 1 calc R U
C35 C -0.3849(3) -0.41745(14) 0.18740(11) 0.0228(4) Uani 1 1 d . .
H35 H -0.343519 -0.410746 0.139695 0.027 Uiso 1 1 calc R U
C35' C 1.0551(3) 1.00810(14) 0.72111(10) 0.0205(4) Uani 1 1 d . .
H35' H 1.130485 1.067375 0.710653 0.025 Uiso 1 1 calc R U
C36 C -0.4353(2) -0.51217(13) 0.20519(10) 0.0193(4) Uani 1 1 d . .
C36' C 1.0367(2) 0.99568(13) 0.79441(10) 0.0194(4) Uani 1 1 d . .
C37 C -0.4933(3) -0.52179(14) 0.27541(10) 0.0215(4) Uani 1 1 d . .
H37 H -0.528467 -0.586396 0.287662 0.026 Uiso 1 1 calc R U
C37' C 0.9249(2) 0.90925(14) 0.80972(11) 0.0212(4) Uani 1 1 d . .
H37' H 0.910829 0.901412 0.859759 0.025 Uiso 1 1 calc R U
C38 C -0.4997(2) -0.43767(14) 0.32726(10) 0.0210(4) Uani 1 1 d . .
H38 H -0.536935 -0.444481 0.375509 0.025 Uiso 1 1 calc R U
C38' C 0.8345(2) 0.83493(14) 0.75296(11) 0.0221(4) Uani 1 1 d . .
H38' H 0.758991 0.775946 0.763815 0.027 Uiso 1 1 calc R U
C39 C -0.4369(3) -0.60399(14) 0.14903(11) 0.0229(4) Uani 1 1 d . .
O39 O -0.53302(19) -0.68505(10) 0.14961(8) 0.0294(3) Uani 1 1 d . .
O39' O 1.2470(2) 1.14822(11) 0.84634(8) 0.0317(3) Uani 1 1 d . .
C39' C 1.1411(3) 1.07412(14) 0.85538(10) 0.0208(4) Uani 1 1 d . .
C41' C 1.0921(3) 1.19743(17) 1.01322(12) 0.0356(5) Uani 1 1 d . .
H41A H 1.082876 1.237045 0.974886 0.053 Uiso 1 1 calc R U
H41B H 1.152185 1.241842 1.058640 0.053 Uiso 1 1 calc R U
H41C H 0.970811 1.163339 1.023581 0.053 Uiso 1 1 calc R U
C41 C -0.4418(3) -0.64919(17) -0.02804(12) 0.0349(5) Uani 1 1 d . .
H41D H -0.395726 -0.583236 -0.040701 0.052 Uiso 1 1 calc R U
H41E H -0.564858 -0.653581 -0.011783 0.052 Uiso 1 1 calc R U
H41F H -0.442789 -0.701596 -0.071754 0.052 Uiso 1 1 calc R U
C40' C 1.2001(3) 1.12091(16) 0.98647(11) 0.0287(4) Uani 1 1 d . .
H40A H 1.320429 1.154949 0.973367 0.034 Uiso 1 1 calc R U
H40B H 1.217934 1.084434 1.026566 0.034 Uiso 1 1 calc R U
O40' O 1.10659(19) 1.05023(10) 0.92183(7) 0.0265(3) Uani 1 1 d . .
O40 O -0.31848(19) -0.58431(10) 0.09753(8) 0.0282(3) Uani 1 1 d . .
C40 C -0.3223(3) -0.66317(17) 0.03330(12) 0.0330(5) Uani 1 1 d . .
H40C H -0.368831 -0.729467 0.046614 0.040 Uiso 1 1 calc R U
H40D H -0.198510 -0.660687 0.016678 0.040 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'
F F 0.0171 0.0103 '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_1
_geom_angle_site_symmetry_3
C2' C1' C3' 121.30(17) 2_666 .
C2' C1' H1' 119.4 2_666 .
C3' C1' H1' 119.4 . .
C2 C1 C3 122.15(16) . .
C2 C1 H1 118.9 . .
C3 C1 H1 118.9 . .
C1' C2' C3' 120.27(16) 2_666 .
C1' C2' C21' 116.12(16) 2_666 .
C3' C2' C21' 123.59(16) . .
C1 C2 C3 119.64(16) . 2_456
C1 C2 C21 115.54(15) . .
C3 C2 C21 124.81(16) 2_456 .
C1' C3' C2' 118.43(16) . .
C1' C3' C31' 118.49(16) . .
C2' C3' C31' 123.05(16) . .
C1 C3 C2 118.22(16) . 2_456
C1 C3 C31 118.07(16) . .
C2 C3 C31 123.66(16) 2_456 .
O21 C21 O22 122.24(18) . .
O21 C21 C2 123.93(18) . .
O22 C21 C2 113.76(15) . .
O21' C21' O22' 124.50(17) . .
O21' C21' C2' 123.07(16) . .
O22' C21' C2' 112.39(15) . .
O22 C22 C23 106.42(17) . .
O22 C22 H22A 110.4 . .
C23 C22 H22A 110.4 . .
O22 C22 H22B 110.4 . .
C23 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C21 O22 C22 117.29(15) . .
C21' O22' C22' 114.44(14) . .
O22' C22' C23' 108.25(14) . .
O22' C22' H22C 110.0 . .
C23' C22' H22C 110.0 . .
O22' C22' H22D 110.0 . .
C23' C22' H22D 110.0 . .
H22C C22' H22D 108.4 . .
C28 C23 C24 116.02(19) . .
C28 C23 C22 122.5(2) . .
C24 C23 C22 121.4(2) . .
C24' C23' C28' 116.68(18) . .
C24' C23' C22' 120.43(18) . .
C28' C23' C22' 122.75(18) . .
F24 C24 C25 118.6(2) . .
F24 C24 C23 118.5(2) . .
C25 C24 C23 122.9(2) . .
F24' C24' C23' 118.93(18) . .
F24' C24' C25' 118.58(19) . .
C23' C24' C25' 122.49(19) . .
F25 C25 C24 120.5(2) . .
F25 C25 C26 120.0(2) . .
C24 C25 C26 119.5(2) . .
F25' C25' C26' 120.5(2) . .
F25' C25' C24' 120.2(2) . .
C26' C25' C24' 119.3(2) . .
F26 C26 C27 120.1(2) . .
F26 C26 C25 120.2(2) . .
C27 C26 C25 119.7(2) . .
F26' C26' C25' 120.3(2) . .
F26' C26' C27' 119.7(2) . .
C25' C26' C27' 119.95(19) . .
F27 C27 C26 120.0(2) . .
F27 C27 C28 120.1(2) . .
C26 C27 C28 119.9(2) . .
F27' C27' C26' 119.82(19) . .
F27' C27' C28' 120.7(2) . .
C26' C27' C28' 119.5(2) . .
F28 C28 C27 117.49(19) . .
F28 C28 C23 120.45(19) . .
C27 C28 C23 122.1(2) . .
F28' C28' C27' 117.79(18) . .
F28' C28' C23' 120.10(17) . .
C27' C28' C23' 122.07(19) . .
C32 C31 C3 176.9(2) . .
C32' C31' C3' 175.3(2) . .
C31 C32 C33 176.96(19) . .
C31' C32' C33' 170.5(2) . .
C34 C33 C38 119.43(17) . .
C34 C33 C32 120.06(17) . .
C38 C33 C32 120.51(17) . .
C38' C33' C34' 120.04(17) . .
C38' C33' C32' 117.42(17) . .
C34' C33' C32' 122.51(17) . .
C35 C34 C33 119.90(17) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C35' C34' C33' 119.46(17) . .
C35' C34' H34' 120.3 . .
C33' C34' H34' 120.3 . .
C34 C35 C36 120.46(18) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C34' C35' C36' 120.35(17) . .
C34' C35' H35' 119.8 . .
C36' C35' H35' 119.8 . .
C37 C36 C35 119.72(17) . .
C37 C36 C39 119.23(17) . .
C35 C36 C39 120.98(17) . .
C37' C36' C35' 119.79(17) . .
C37' C36' C39' 120.77(17) . .
C35' C36' C39' 119.42(17) . .
C38 C37 C36 120.08(17) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C38' C37' C36' 120.58(18) . .
C38' C37' H37' 119.7 . .
C36' C37' H37' 119.7 . .
C37 C38 C33 120.39(17) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C37' C38' C33' 119.76(17) . .
C37' C38' H38' 120.1 . .
C33' C38' H38' 120.1 . .
O39 C39 O40 124.71(17) . .
O39 C39 C36 124.31(18) . .
O40 C39 C36 110.98(16) . .
O39' C39' O40' 123.98(17) . .
O39' C39' C36' 124.63(17) . .
O40' C39' C36' 111.36(16) . .
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 C41 H41D 109.5 . .
C40 C41 H41E 109.5 . .
H41D C41 H41E 109.5 . .
C40 C41 H41F 109.5 . .
H41D C41 H41F 109.5 . .
H41E C41 H41F 109.5 . .
O40' C40' C41' 110.17(17) . .
O40' C40' H40A 109.6 . .
C41' C40' H40A 109.6 . .
O40' C40' H40B 109.6 . .
C41' C40' H40B 109.6 . .
H40A C40' H40B 108.1 . .
C39' O40' C40' 117.00(15) . .
C39 O40 C40 117.34(16) . .
O40 C40 C41 109.33(18) . .
O40 C40 H40C 109.8 . .
C41 C40 H40C 109.8 . .
O40 C40 H40D 109.8 . .
C41 C40 H40D 109.8 . .
H40C C40 H40D 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1' C2' 1.388(3) 2_666
C1' C3' 1.401(2) .
C1' H1' 0.9500 .
C1 C2 1.386(2) .
C1 C3 1.396(2) .
C1 H1 0.9500 .
C2' C3' 1.409(3) .
C2' C21' 1.502(2) .
C2 C3 1.411(2) 2_456
C2 C21 1.496(2) .
C3' C31' 1.430(3) .
C3 C31 1.429(2) .
C21 O21 1.180(2) .
C21 O22 1.301(2) .
O21' C21' 1.196(2) .
C21' O22' 1.337(2) .
C22 O22 1.452(2) .
C22 C23 1.495(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O22' C22' 1.460(2) .
C22' C23' 1.498(3) .
C22' H22C 0.9900 .
C22' H22D 0.9900 .
C23 C28 1.380(3) .
C23 C24 1.383(3) .
C23' C24' 1.380(3) .
C23' C28' 1.380(3) .
C24 F24 1.335(3) .
C24 C25 1.368(4) .
F24' C24' 1.336(2) .
C24' C25' 1.380(3) .
C25 F25 1.334(3) .
C25 C26 1.369(4) .
F25' C25' 1.337(3) .
C25' C26' 1.369(3) .
C26 F26 1.335(3) .
C26 C27 1.368(3) .
F26' C26' 1.335(2) .
C26' C27' 1.378(3) .
C27 F27 1.337(2) .
C27 C28 1.378(3) .
F27' C27' 1.337(2) .
C27' C28' 1.379(3) .
C28 F28 1.337(2) .
F28' C28' 1.337(2) .
C31 C32 1.197(3) .
C31' C32' 1.196(3) .
C32 C33 1.433(2) .
C32' C33' 1.433(3) .
C33 C34 1.396(3) .
C33 C38 1.397(3) .
C33' C38' 1.399(3) .
C33' C34' 1.402(3) .
C34 C35 1.381(3) .
C34 H34 0.9500 .
C34' C35' 1.387(3) .
C34' H34' 0.9500 .
C35 C36 1.391(3) .
C35 H35 0.9500 .
C35' C36' 1.393(3) .
C35' H35' 0.9500 .
C36 C37 1.390(3) .
C36 C39 1.487(2) .
C36' C37' 1.391(3) .
C36' C39' 1.489(2) .
C37 C38 1.379(3) .
C37 H37 0.9500 .
C37' C38' 1.378(3) .
C37' H37' 0.9500 .
C38 H38 0.9500 .
C38' H38' 0.9500 .
C39 O39 1.205(2) .
C39 O40 1.341(2) .
O39' C39' 1.202(2) .
C39' O40' 1.338(2) .
C41' C40' 1.501(3) .
C41' H41A 0.9800 .
C41' H41B 0.9800 .
C41' H41C 0.9800 .
C41 C40 1.498(3) .
C41 H41D 0.9800 .
C41 H41E 0.9800 .
C41 H41F 0.9800 .
C40' O40' 1.455(2) .
C40' H40A 0.9900 .
C40' H40B 0.9900 .
O40 C40 1.453(2) .
C40 H40C 0.9900 .
C40 H40D 0.9900 .
