#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:51:24 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568176.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_1568176
loop_
_publ_author_name
'Zhao, Chenyue'
'Ding, Zhipeng'
'Zhang, Yibin'
'Ni, Zhigang'
'Li, Shijun'
'Gong, Shaolong'
'Zou, Bo'
'Wang, Kai'
'Yu, Ling'
_publ_section_title
;
 Thermally activated delayed fluorescence with dual-emission and
 pressure-induced bidirectional shifting: cooperative effects of
 intramolecular and intermolecular energy transfer.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1089
_journal_page_last               1096
_journal_paper_doi               10.1039/d2sc05792a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C43 H28 F N O3 S'
_chemical_formula_sum            'C43 H28 F N O3 S'
_chemical_formula_weight         657.72
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-07 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6223(4)
_cell_length_b                   22.3952(8)
_cell_length_c                   13.1540(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.55
_cell_volume                     3350.9(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.008
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9453.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0464
_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)+(0.0655P)²+1.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5677
_reflns_number_total             7398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05792a2.cif
_cod_data_source_block           mo_210401_zcy_1_0m
_cod_depositor_comments
'Adding full bibliography for 1568175--1568176.cif.'
_cod_database_code               1568176
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.13945(4) 0.72484(2) 0.01598(3) 0.03642(13) Uani 1 1 d . . . . .
F1 F -0.0552(2) 0.95886(8) 0.07025(18) 0.1144(8) Uani 1 1 d . . . . .
O1 O 0.06118(12) 0.68078(7) 0.04308(12) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.16865(13) 0.72322(7) -0.08494(10) 0.0486(4) Uani 1 1 d . . . . .
O3 O 0.51036(13) 0.48283(6) 0.85427(11) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.53025(14) 0.55797(7) 0.68790(11) 0.0361(3) Uani 1 1 d . . . . .
C1 C -0.01564(18) 0.79980(11) 0.07880(18) 0.0504(5) Uani 1 1 d . . . . .
H1 H -0.049329 0.764918 0.101695 0.061 Uiso 1 1 calc R . . . .
C2 C -0.0618(2) 0.85528(13) 0.0914(2) 0.0675(7) Uani 1 1 d . . . . .
H2 H -0.127934 0.859470 0.123011 0.081 Uiso 1 1 calc R . . . .
C3 C -0.0104(2) 0.90405(12) 0.0576(2) 0.0685(7) Uani 1 1 d . . . . .
C4 C 0.0858(2) 0.90124(10) 0.0112(2) 0.0588(6) Uani 1 1 d . . . . .
H4 H 0.119529 0.936361 -0.010752 0.071 Uiso 1 1 calc R . . . .
C5 C 0.13109(18) 0.84558(9) -0.00190(16) 0.0425(4) Uani 1 1 d . . . . .
H5 H 0.196640 0.841573 -0.034234 0.051 Uiso 1 1 calc R . . . .
C6 C 0.08039(15) 0.79561(8) 0.03233(14) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.27196(15) 0.72188(8) 0.11020(13) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.37670(16) 0.71209(9) 0.07873(14) 0.0383(4) Uani 1 1 d . . . . .
H8 H 0.378239 0.709997 0.006888 0.046 Uiso 1 1 calc R . . . .
C9 C 0.48009(16) 0.70530(9) 0.15313(14) 0.0369(4) Uani 1 1 d . . . . .
H9 H 0.552068 0.697850 0.131826 0.044 Uiso 1 1 calc R . . . .
C10 C 0.47862(14) 0.70937(7) 0.25831(13) 0.0295(4) Uani 1 1 d . . . . .
C11 C 0.37194(15) 0.72050(8) 0.28759(13) 0.0310(4) Uani 1 1 d . . . . .
H11 H 0.370332 0.724231 0.359222 0.037 Uiso 1 1 calc R . . . .
C12 C 0.26826(15) 0.72624(8) 0.21444(14) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.195886 0.733057 0.235442 0.038 Uiso 1 1 calc R . . . .
C13 C 0.59189(14) 0.70402(8) 0.34224(13) 0.0302(4) Uani 1 1 d . . . . .
C14 C 0.64196(16) 0.76662(8) 0.37090(13) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.58929(18) 0.81515(9) 0.40739(15) 0.0412(4) Uani 1 1 d . . . . .
H15 H 0.510398 0.812847 0.416448 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6542(2) 0.86774(10) 0.43077(17) 0.0545(6) Uani 1 1 d . . . . .
H16 H 0.619646 0.901056 0.457816 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7678(2) 0.87186(11) 0.41502(19) 0.0636(7) Uani 1 1 d . . . . .
H17 H 0.810362 0.908004 0.431148 0.076 Uiso 1 1 calc R . . . .
C18 C 0.81991(19) 0.82428(12) 0.37630(18) 0.0576(7) Uani 1 1 d . . . . .
H18 H 0.897763 0.827505 0.364844 0.069 Uiso 1 1 calc R . . . .
C19 C 0.75695(16) 0.77115(10) 0.35403(15) 0.0424(5) Uani 1 1 d . . . . .
C20 C 0.78917(16) 0.71463(10) 0.31180(14) 0.0433(5) Uani 1 1 d . . . . .
C21 C 0.69456(16) 0.67480(9) 0.30299(13) 0.0374(4) Uani 1 1 d . . . . .
C22 C 0.70312(18) 0.61766(11) 0.26667(16) 0.0485(5) Uani 1 1 d . . . . .
H22 H 0.639647 0.590364 0.261737 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8075(2) 0.60071(14) 0.23715(19) 0.0665(7) Uani 1 1 d . . . . .
H23 H 0.814808 0.561538 0.211476 0.080 Uiso 1 1 calc R . . . .
C24 C 0.8997(2) 0.64024(16) 0.2450(2) 0.0716(8) Uani 1 1 d . . . . .
H24 H 0.969595 0.627932 0.224125 0.086 Uiso 1 1 calc R . . . .
C25 C 0.89253(18) 0.69706(14) 0.28228(18) 0.0603(7) Uani 1 1 d . . . . .
H25 H 0.956838 0.723892 0.287875 0.072 Uiso 1 1 calc R . . . .
C26 C 0.56996(14) 0.66807(7) 0.43589(12) 0.0283(3) Uani 1 1 d . . . . .
C27 C 0.62544(15) 0.68250(8) 0.53683(13) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.673762 0.717035 0.549060 0.039 Uiso 1 1 calc R . . . .
C28 C 0.61114(16) 0.64704(8) 0.62020(13) 0.0340(4) Uani 1 1 d . . . . .
H28 H 0.649164 0.657619 0.688822 0.041 Uiso 1 1 calc R . . . .
C29 C 0.54185(15) 0.59653(8) 0.60340(13) 0.0320(4) Uani 1 1 d . . . . .
C30 C 0.48409(16) 0.58201(8) 0.50326(14) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.435028 0.547725 0.491512 0.042 Uiso 1 1 calc R . . . .
C31 C 0.49807(16) 0.61755(8) 0.42066(13) 0.0345(4) Uani 1 1 d . . . . .
H31 H 0.458092 0.607406 0.352398 0.041 Uiso 1 1 calc R . . . .
C32 C 0.62162(16) 0.51837(7) 0.72876(13) 0.0321(4) Uani 1 1 d . . . . .
C33 C 0.72267(18) 0.51291(9) 0.68932(15) 0.0411(4) Uani 1 1 d . . . . .
H33 H 0.732563 0.537100 0.632411 0.049 Uiso 1 1 calc R . . . .
C34 C 0.8102(2) 0.47230(11) 0.73217(18) 0.0555(6) Uani 1 1 d . . . . .
H34 H 0.879425 0.469211 0.704699 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7965(2) 0.43661(11) 0.81423(18) 0.0581(6) Uani 1 1 d . . . . .
H35 H 0.856225 0.408965 0.843386 0.070 Uiso 1 1 calc R . . . .
C36 C 0.6956(2) 0.44125(9) 0.85391(16) 0.0471(5) Uani 1 1 d . . . . .
H36 H 0.685514 0.416539 0.910132 0.057 Uiso 1 1 calc R . . . .
C37 C 0.60974(17) 0.48168(8) 0.81191(14) 0.0359(4) Uani 1 1 d . . . . .
C38 C 0.43136(18) 0.52920(8) 0.82468(14) 0.0384(4) Uani 1 1 d . . . . .
C39 C 0.43923(16) 0.56675(8) 0.74175(13) 0.0335(4) Uani 1 1 d . . . . .
C40 C 0.35604(17) 0.61184(9) 0.71716(15) 0.0406(4) Uani 1 1 d . . . . .
H40 H 0.359973 0.638483 0.661777 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2675(2) 0.61840(10) 0.77246(17) 0.0480(5) Uani 1 1 d . . . . .
H41 H 0.210570 0.649072 0.753897 0.058 Uiso 1 1 calc R . . . .
C42 C 0.2610(2) 0.58077(10) 0.85437(18) 0.0537(6) Uani 1 1 d . . . . .
H42 H 0.200183 0.585470 0.892202 0.064 Uiso 1 1 calc R . . . .
C43 C 0.3443(2) 0.53607(10) 0.88065(17) 0.0492(5) Uani 1 1 d . . . . .
H43 H 0.341371 0.510182 0.937272 0.059 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O1 S1 O2 119.60(10) . . ?
O1 S1 C6 107.82(9) . . ?
O1 S1 C7 107.76(8) . . ?
O2 S1 C6 107.95(8) . . ?
O2 S1 C7 108.04(9) . . ?
C6 S1 C7 104.70(8) . . ?
C37 O3 C38 117.41(14) . . ?
C32 N1 C29 119.53(15) . . ?
C39 N1 C29 120.48(14) . . ?
C39 N1 C32 119.02(14) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 H1 120.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
F1 C3 C2 118.6(2) . . ?
F1 C3 C4 117.5(2) . . ?
C2 C3 C4 123.9(2) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.49(19) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 S1 119.12(16) . . ?
C1 C6 C5 121.75(19) . . ?
C5 C6 S1 119.13(14) . . ?
C8 C7 S1 119.34(13) . . ?
C8 C7 C12 121.10(16) . . ?
C12 C7 S1 119.47(13) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.52(17) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.46(17) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 118.68(15) . . ?
C9 C10 C13 121.69(15) . . ?
C11 C10 C13 119.60(15) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.40(16) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.82(16) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C10 C13 C21 113.58(14) . . ?
C14 C13 C10 109.29(14) . . ?
C14 C13 C21 100.93(14) . . ?
C14 C13 C26 113.50(14) . . ?
C26 C13 C10 110.96(13) . . ?
C26 C13 C21 108.28(14) . . ?
C15 C14 C13 129.16(17) . . ?
C15 C14 C19 120.18(18) . . ?
C19 C14 C13 110.66(17) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C20 108.92(17) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 C20 130.8(2) . . ?
C21 C20 C19 108.94(17) . . ?
C25 C20 C19 130.8(2) . . ?
C25 C20 C21 120.3(2) . . ?
C20 C21 C13 110.52(17) . . ?
C22 C21 C13 128.86(18) . . ?
C22 C21 C20 120.58(19) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.6 . . ?
C24 C25 C20 118.7(2) . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C13 121.56(15) . . ?
C27 C26 C31 118.17(15) . . ?
C31 C26 C13 120.17(15) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.88(16) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.12(16) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 N1 120.90(15) . . ?
C28 C29 C30 119.77(16) . . ?
C30 C29 N1 119.32(16) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.91(16) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.13(16) . . ?
C30 C31 H31 119.4 . . ?
C33 C32 N1 123.12(16) . . ?
C33 C32 C37 118.00(16) . . ?
C37 C32 N1 118.88(16) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.74(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.68(19) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(18) . . ?
C37 C36 H36 120.0 . . ?
O3 C37 C32 121.99(16) . . ?
C36 C37 O3 116.58(16) . . ?
C36 C37 C32 121.40(18) . . ?
O3 C38 C39 121.64(17) . . ?
C43 C38 O3 116.74(17) . . ?
C43 C38 C39 121.62(18) . . ?
C38 C39 N1 119.19(16) . . ?
C40 C39 N1 123.04(16) . . ?
C40 C39 C38 117.77(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.77(18) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.67(19) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(2) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C42 119.99(19) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
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
S1 O1 1.4358(15) . ?
S1 O2 1.4366(15) . ?
S1 C6 1.7578(19) . ?
S1 C7 1.7689(17) . ?
F1 C3 1.357(3) . ?
O3 C37 1.382(2) . ?
O3 C38 1.388(2) . ?
N1 C29 1.436(2) . ?
N1 C32 1.403(2) . ?
N1 C39 1.403(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(3) . ?
C1 C6 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(4) . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C7 C8 1.381(3) . ?
C7 C12 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 C11 1.394(2) . ?
C10 C13 1.539(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.535(2) . ?
C13 C21 1.540(3) . ?
C13 C26 1.536(2) . ?
C14 C15 1.381(3) . ?
C14 C19 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C20 1.462(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 C31 1.396(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 C37 1.397(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C38 C39 1.395(2) . ?
C38 C43 1.376(3) . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
