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#$Date: 2022-10-28 00:55:38 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130928.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_7130928
loop_
_publ_author_name
'Liu, Jun'
'Jiang, Lihui'
'Chang, Hao'
'Liu, Haoliang'
'Cao, Xiaoyu'
'Zou, Yingping'
'Hu, Yunbin'
_publ_section_title
;
 A C3-Symmetric Triple Oxa[6]helicene with Circularly Polarized
 Luminescence Featuring Parallel Transition Dipole Moments
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04475G
_journal_year                    2022
_chemical_formula_sum            'C48 H24 O3'
_chemical_formula_weight         648.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-08 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.061(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.582(12)
_cell_length_b                   28.06(2)
_cell_length_c                   11.830(8)
_cell_measurement_reflns_used    237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.46
_cell_volume                     6201(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0435
_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)+(0.0462P)²+4.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             7619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04475g2.cif
_cod_data_source_block           2020090102_0m_a
_cod_original_cell_volume        6200(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130928
_shelx_shelxl_version_number     2014/7
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.53726(5) 0.51668(4) -0.10381(10) 0.0315(2) Uani 1 1 d . . . . .
O2 O 0.94400(5) 0.49821(4) 0.58899(10) 0.0322(2) Uani 1 1 d . . . . .
O3 O 0.75673(5) 0.77097(3) 0.29613(10) 0.0324(2) Uani 1 1 d . . . . .
C1 C 0.50360(8) 0.55701(5) -0.09337(14) 0.0301(3) Uani 1 1 d . . . . .
C2 C 0.43033(8) 0.56146(6) -0.14559(15) 0.0359(3) Uani 1 1 d . . . . .
H2 H 0.3980 0.5373 -0.1987 0.043 Uiso 1 1 calc R U . . .
C3 C 0.40670(8) 0.60310(6) -0.11621(16) 0.0391(4) Uani 1 1 d . . . . .
H3 H 0.3569 0.6076 -0.1494 0.047 Uiso 1 1 calc R U . . .
C4 C 0.45480(8) 0.63872(6) -0.03852(15) 0.0362(3) Uani 1 1 d . . . . .
H4 H 0.4370 0.6666 -0.0190 0.043 Uiso 1 1 calc R U . . .
C5 C 0.52802(8) 0.63410(6) 0.01064(14) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.5601 0.6586 0.0622 0.039 Uiso 1 1 calc R U . . .
C6 C 0.55334(7) 0.59232(5) -0.01767(13) 0.0279(3) Uani 1 1 d . . . . .
C7 C 0.62334(7) 0.57188(5) 0.02057(13) 0.0256(3) Uani 1 1 d . . . . .
C8 C 0.60937(7) 0.52659(5) -0.03027(13) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.66318(8) 0.49259(5) -0.00776(13) 0.0272(3) Uani 1 1 d . . . . .
C10 C 0.65058(9) 0.45147(5) -0.08573(15) 0.0331(3) Uani 1 1 d . . . . .
H10 H 0.6037 0.4445 -0.1549 0.040 Uiso 1 1 calc R U . . .
C11 C 0.70671(9) 0.42159(5) -0.06072(15) 0.0346(3) Uani 1 1 d . . . . .
H11 H 0.6986 0.3942 -0.1136 0.042 Uiso 1 1 calc R U . . .
C12 C 0.77559(9) 0.43152(5) 0.04235(15) 0.0325(3) Uani 1 1 d . . . . .
H12 H 0.8139 0.4106 0.0595 0.039 Uiso 1 1 calc R U . . .
C13 C 0.78861(8) 0.47152(5) 0.11967(14) 0.0281(3) Uani 1 1 d . . . . .
H13 H 0.8359 0.4778 0.1884 0.034 Uiso 1 1 calc R U . . .
C14 C 0.73269(7) 0.50327(5) 0.09811(13) 0.0249(3) Uani 1 1 d . . . . .
C15 C 0.74624(7) 0.54856(5) 0.16926(13) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.69665(7) 0.58616(5) 0.10939(13) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.71866(7) 0.63490(5) 0.14479(13) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.68030(7) 0.67438(5) 0.05529(13) 0.0255(3) Uani 1 1 d . . . . .
C19 C 0.63333(7) 0.66825(5) -0.08098(14) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.6244 0.6371 -0.1170 0.035 Uiso 1 1 calc R U . . .
C20 C 0.60033(8) 0.70665(6) -0.16211(15) 0.0358(3) Uani 1 1 d . . . . .
H20 H 0.5692 0.7015 -0.2529 0.043 Uiso 1 1 calc R U . . .
C21 C 0.61212(9) 0.75317(6) -0.11241(16) 0.0407(4) Uani 1 1 d . . . . .
H21 H 0.5872 0.7792 -0.1684 0.049 Uiso 1 1 calc R U . . .
C22 C 0.65992(9) 0.76101(5) 0.01791(16) 0.0361(3) Uani 1 1 d . . . . .
H22 H 0.6691 0.7926 0.0516 0.043 Uiso 1 1 calc R U . . .
C23 C 0.69531(7) 0.72219(5) 0.10142(14) 0.0282(3) Uani 1 1 d . . . . .
C24 C 0.74751(7) 0.72772(5) 0.23470(14) 0.0274(3) Uani 1 1 d . . . . .
C25 C 0.79160(7) 0.69242(5) 0.31604(13) 0.0252(3) Uani 1 1 d . . . . .
C26 C 0.78336(7) 0.64422(5) 0.26351(13) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.83321(7) 0.60591(5) 0.32873(13) 0.0239(3) Uani 1 1 d . . . . .
C28 C 0.81088(7) 0.55795(5) 0.29109(13) 0.0236(3) Uani 1 1 d . . . . .
C29 C 0.85172(7) 0.52148(5) 0.38803(13) 0.0251(3) Uani 1 1 d . . . . .
C30 C 0.91593(7) 0.53374(5) 0.49603(13) 0.0279(3) Uani 1 1 d . . . . .
C31 C 0.95086(7) 0.57815(5) 0.51490(14) 0.0283(3) Uani 1 1 d . . . . .
C32 C 1.02310(8) 0.58657(6) 0.61121(15) 0.0345(3) Uani 1 1 d . . . . .
H32 H 1.0493 0.5628 0.6748 0.041 Uiso 1 1 calc R U . . .
C33 C 1.05524(8) 0.62888(6) 0.61290(16) 0.0381(4) Uani 1 1 d . . . . .
H33 H 1.1036 0.6347 0.6780 0.046 Uiso 1 1 calc R U . . .
C34 C 1.01633(8) 0.66367(6) 0.51772(16) 0.0358(3) Uani 1 1 d . . . . .
H34 H 1.0396 0.6921 0.5155 0.043 Uiso 1 1 calc R U . . .
C35 C 0.94472(7) 0.65699(5) 0.42743(14) 0.0303(3) Uani 1 1 d . . . . .
H35 H 0.9193 0.6813 0.3652 0.036 Uiso 1 1 calc R U . . .
C36 C 0.90857(7) 0.61465(5) 0.42590(13) 0.0260(3) Uani 1 1 d . . . . .
C37 C 0.80631(8) 0.76226(5) 0.42513(15) 0.0301(3) Uani 1 1 d . . . . .
C38 C 0.83017(7) 0.71486(5) 0.44576(14) 0.0275(3) Uani 1 1 d . . . . .
C39 C 0.87764(8) 0.70077(5) 0.57510(14) 0.0316(3) Uani 1 1 d . . . . .
H39 H 0.8943 0.6688 0.5944 0.038 Uiso 1 1 calc R U . . .
C40 C 0.89977(9) 0.73438(6) 0.67404(16) 0.0387(4) Uani 1 1 d . . . . .
H40 H 0.9321 0.7251 0.7615 0.046 Uiso 1 1 calc R U . . .
C41 C 0.87572(10) 0.78158(6) 0.64851(17) 0.0424(4) Uani 1 1 d . . . . .
H41 H 0.8925 0.8038 0.7183 0.051 Uiso 1 1 calc R U . . .
C42 C 0.82786(9) 0.79621(6) 0.52277(16) 0.0382(4) Uani 1 1 d . . . . .
H42 H 0.8106 0.8280 0.5041 0.046 Uiso 1 1 calc R U . . .
C43 C 0.89356(8) 0.46224(5) 0.54037(14) 0.0291(3) Uani 1 1 d . . . . .
C44 C 0.89833(8) 0.42073(5) 0.60846(15) 0.0342(3) Uani 1 1 d . . . . .
H44 H 0.9382 0.4144 0.6925 0.041 Uiso 1 1 calc R U . . .
C45 C 0.84186(9) 0.38909(5) 0.54719(15) 0.0349(3) Uani 1 1 d . . . . .
H45 H 0.8433 0.3599 0.5889 0.042 Uiso 1 1 calc R U . . .
C46 C 0.78265(8) 0.39938(5) 0.42481(15) 0.0335(3) Uani 1 1 d . . . . .
H46 H 0.7446 0.3770 0.3854 0.040 Uiso 1 1 calc R U . . .
C47 C 0.77835(8) 0.44159(5) 0.35966(14) 0.0299(3) Uani 1 1 d . . . . .
H47 H 0.7373 0.4484 0.2776 0.036 Uiso 1 1 calc R U . . .
C48 C 0.83541(7) 0.47384(5) 0.41676(13) 0.0263(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 0.0033 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C1 104.84(11) . . ?
C30 O2 C43 104.85(11) . . ?
C24 O3 C37 104.78(11) . . ?
O1 C1 C2 124.55(14) . . ?
O1 C1 C6 111.47(13) . . ?
C2 C1 C6 123.92(15) . . ?
C1 C2 C3 116.42(15) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
C2 C3 C4 121.36(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.42(15) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.37(14) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 118.48(14) . . ?
C5 C6 C7 136.10(13) . . ?
C1 C6 C7 105.21(13) . . ?
C8 C7 C16 119.57(12) . . ?
C8 C7 C6 105.16(12) . . ?
C16 C7 C6 134.46(13) . . ?
C7 C8 O1 113.20(12) . . ?
C7 C8 C9 124.02(13) . . ?
O1 C8 C9 122.77(13) . . ?
C10 C9 C8 123.54(14) . . ?
C10 C9 C14 121.23(13) . . ?
C8 C9 C14 115.20(13) . . ?
C11 C10 C9 119.64(14) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.13(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.82(14) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.19(14) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 116.97(13) . . ?
C13 C14 C15 122.21(13) . . ?
C9 C14 C15 120.35(12) . . ?
C16 C15 C28 118.35(12) . . ?
C16 C15 C14 118.31(12) . . ?
C28 C15 C14 123.08(12) . . ?
C15 C16 C17 120.42(13) . . ?
C15 C16 C7 115.73(12) . . ?
C17 C16 C7 123.68(12) . . ?
C26 C17 C16 118.63(12) . . ?
C26 C17 C18 119.55(12) . . ?
C16 C17 C18 121.49(13) . . ?
C19 C18 C23 116.44(12) . . ?
C19 C18 C17 123.44(13) . . ?
C23 C18 C17 119.79(13) . . ?
C20 C19 C18 121.39(14) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.89(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.68(14) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.00(15) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 123.07(14) . . ?
C22 C23 C18 121.32(14) . . ?
C24 C23 C18 115.60(12) . . ?
O3 C24 C25 113.49(13) . . ?
O3 C24 C23 120.60(12) . . ?
C25 C24 C23 125.88(13) . . ?
C24 C25 C26 118.31(13) . . ?
C24 C25 C38 104.65(13) . . ?
C26 C25 C38 136.42(13) . . ?
C17 C26 C27 119.46(12) . . ?
C17 C26 C25 116.09(12) . . ?
C27 C26 C25 124.28(12) . . ?
C28 C27 C26 119.50(12) . . ?
C28 C27 C36 118.16(12) . . ?
C26 C27 C36 122.14(12) . . ?
C27 C28 C15 119.47(12) . . ?
C27 C28 C29 116.15(12) . . ?
C15 C28 C29 123.99(12) . . ?
C30 C29 C28 119.03(13) . . ?
C30 C29 C48 105.04(12) . . ?
C28 C29 C48 134.58(13) . . ?
C29 C30 O2 113.28(13) . . ?
C29 C30 C31 125.11(13) . . ?
O2 C30 C31 121.60(13) . . ?
C30 C31 C32 123.97(14) . . ?
C30 C31 C36 115.04(13) . . ?
C32 C31 C36 120.96(14) . . ?
C33 C32 C31 120.12(15) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.65(14) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.84(15) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.27(14) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 116.67(13) . . ?
C35 C36 C27 122.51(13) . . ?
C31 C36 C27 120.49(13) . . ?
O3 C37 C42 123.48(14) . . ?
O3 C37 C38 112.01(12) . . ?
C42 C37 C38 124.48(15) . . ?
C37 C38 C39 117.38(13) . . ?
C37 C38 C25 104.93(13) . . ?
C39 C38 C25 137.55(14) . . ?
C40 C39 C38 118.81(15) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 121.81(16) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.68(15) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 116.80(15) . . ?
C41 C42 H42 121.6 . . ?
C37 C42 H42 121.6 . . ?
O2 C43 C44 123.83(14) . . ?
O2 C43 C48 111.73(13) . . ?
C44 C43 C48 124.37(14) . . ?
C45 C44 C43 116.35(14) . . ?
C45 C44 H44 121.8 . . ?
C43 C44 H44 121.8 . . ?
C44 C45 C46 121.19(14) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 121.45(15) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.00(14) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C47 C48 C43 117.59(13) . . ?
C47 C48 C29 137.19(13) . . ?
C43 C48 C29 105.03(12) . . ?
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 C8 1.3783(18) . ?
O1 C1 1.3833(19) . ?
O2 C30 1.3792(18) . ?
O2 C43 1.3811(19) . ?
O3 C24 1.3766(18) . ?
O3 C37 1.378(2) . ?
C1 C2 1.385(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(2) . ?
C7 C8 1.373(2) . ?
C7 C16 1.450(2) . ?
C8 C9 1.421(2) . ?
C9 C10 1.416(2) . ?
C9 C14 1.423(2) . ?
C10 C11 1.378(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.470(2) . ?
C15 C16 1.4144(19) . ?
C15 C28 1.4417(19) . ?
C16 C17 1.439(2) . ?
C17 C26 1.423(2) . ?
C17 C18 1.468(2) . ?
C18 C19 1.421(2) . ?
C18 C23 1.423(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(2) . ?
C24 C25 1.377(2) . ?
C25 C26 1.461(2) . ?
C25 C38 1.471(2) . ?
C26 C27 1.441(2) . ?
C27 C28 1.423(2) . ?
C27 C36 1.467(2) . ?
C28 C29 1.4581(19) . ?
C29 C30 1.377(2) . ?
C29 C48 1.465(2) . ?
C30 C31 1.415(2) . ?
C31 C32 1.416(2) . ?
C31 C36 1.424(2) . ?
C32 C33 1.370(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(2) . ?
C35 H35 0.9500 . ?
C37 C42 1.386(2) . ?
C37 C38 1.402(2) . ?
C38 C39 1.406(2) . ?
C39 C40 1.388(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C48 1.407(2) . ?
C44 C45 1.383(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(2) . ?
C47 H47 0.9500 . ?
