#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102969.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_7102969
loop_
_publ_author_name
'Zhao, Yu-Jun'
'Loh, Teck-Peng'
_publ_section_title
;
 Bio-inspired polyene cyclization: synthesis of tetracyclic terpenoids
 promoted by steroidal acetal-SnCl4.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1434
_journal_page_last               1436
_journal_paper_doi               10.1039/b714474a
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C44 H66 O3'
_chemical_formula_sum            'C44 H66 O3'
_chemical_formula_weight         642.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3053(2)
_cell_length_b                   16.9186(5)
_cell_length_c                   31.4286(9)
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.29
_cell_volume                     3884.43(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            75921
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4427
_reflns_number_total             5484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714474a.txt
_cod_data_source_block           ltp3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7102969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2120(4) 0.28510(17) 0.23733(8) 0.0804(8) Uani 1 1 d . . .
H1 H -0.3095 0.2676 0.2208 0.096 Uiso 1 1 calc R . .
C2 C -0.0555(5) 0.31807(19) 0.21541(9) 0.0885(8) Uani 1 1 d . . .
C3 C 0.0908(4) 0.35328(18) 0.24260(8) 0.0851(8) Uani 1 1 d . . .
H3A H 0.0616 0.4081 0.2486 0.102 Uiso 1 1 calc R . .
H3B H 0.2066 0.3518 0.2275 0.102 Uiso 1 1 calc R . .
C4 C 0.1079(3) 0.30729(14) 0.28466(7) 0.0647(6) Uani 1 1 d . . .
H4A H 0.1539 0.2547 0.2785 0.078 Uiso 1 1 calc R . .
H4B H 0.1976 0.3336 0.3025 0.078 Uiso 1 1 calc R . .
C5 C -0.0705(3) 0.29947(12) 0.30962(7) 0.0543(5) Uani 1 1 d . . .
C6 C -0.1184(4) 0.37884(13) 0.33148(9) 0.0795(8) Uani 1 1 d . . .
H6A H -0.1324 0.4192 0.3103 0.119 Uiso 1 1 calc R . .
H6B H -0.0219 0.3933 0.3507 0.119 Uiso 1 1 calc R . .
H6C H -0.2308 0.3732 0.3470 0.119 Uiso 1 1 calc R . .
C7 C -0.2273(3) 0.27784(13) 0.27965(8) 0.0624(6) Uani 1 1 d . . .
C8 C -0.4010(3) 0.24990(18) 0.29945(9) 0.0812(8) Uani 1 1 d . . .
H8A H -0.4828 0.2314 0.2773 0.097 Uiso 1 1 calc R . .
H8B H -0.4599 0.2939 0.3137 0.097 Uiso 1 1 calc R . .
C9 C -0.3703(3) 0.18353(16) 0.33142(8) 0.0702(6) Uani 1 1 d . . .
H9A H -0.3301 0.1365 0.3165 0.084 Uiso 1 1 calc R . .
H9B H -0.4850 0.1713 0.3455 0.084 Uiso 1 1 calc R . .
C10 C -0.2276(3) 0.20605(12) 0.36473(7) 0.0503(4) Uani 1 1 d . . .
H10 H -0.2741 0.2505 0.3815 0.060 Uiso 1 1 calc R . .
C11 C -0.0483(2) 0.23110(11) 0.34283(6) 0.0449(4) Uani 1 1 d . . .
H11 H -0.0082 0.1849 0.3265 0.054 Uiso 1 1 calc R . .
C12 C 0.1038(3) 0.24655(12) 0.37555(7) 0.0538(5) Uani 1 1 d . . .
H12A H 0.0723 0.2930 0.3921 0.065 Uiso 1 1 calc R . .
H12B H 0.2170 0.2577 0.3606 0.065 Uiso 1 1 calc R . .
C13 C 0.1348(2) 0.17661(11) 0.40595(6) 0.0472(4) Uani 1 1 d . . .
H13A H 0.1803 0.1317 0.3899 0.057 Uiso 1 1 calc R . .
H13B H 0.2271 0.1909 0.4268 0.057 Uiso 1 1 calc R . .
C14 C -0.0413(2) 0.15298(10) 0.42904(6) 0.0431(4) Uani 1 1 d . . .
C15 C -0.0994(4) 0.21814(12) 0.46031(7) 0.0641(6) Uani 1 1 d . . .
H15A H -0.1280 0.2654 0.4448 0.096 Uiso 1 1 calc R . .
H15B H -0.0011 0.2286 0.4798 0.096 Uiso 1 1 calc R . .
H15C H -0.2053 0.2011 0.4759 0.096 Uiso 1 1 calc R . .
C16 C -0.1872(2) 0.13718(11) 0.39448(6) 0.0480(4) Uani 1 1 d . . .
H16 H -0.1368 0.0952 0.3765 0.058 Uiso 1 1 calc R . .
C17 C -0.3452(3) 0.09991(16) 0.41859(8) 0.0682(6) Uani 1 1 d . . .
H17A H -0.4190 0.0671 0.4000 0.082 Uiso 1 1 calc R . .
H17B H -0.4225 0.1400 0.4314 0.082 Uiso 1 1 calc R . .
C18 C -0.2501(3) 0.04979(15) 0.45288(8) 0.0677(6) Uani 1 1 d . . .
H18A H -0.2684 -0.0060 0.4473 0.081 Uiso 1 1 calc R . .
H18B H -0.3000 0.0619 0.4807 0.081 Uiso 1 1 calc R . .
C19 C -0.0422(2) 0.07062(10) 0.45125(6) 0.0452(4) Uani 1 1 d . . .
H19 H 0.0156 0.0332 0.4316 0.054 Uiso 1 1 calc R . .
C20 C 0.0506(3) 0.05995(10) 0.49478(6) 0.0459(4) Uani 1 1 d . . .
H20 H -0.0136 0.0940 0.5151 0.055 Uiso 1 1 calc R . .
C21 C 0.2533(3) 0.08522(12) 0.49452(7) 0.0521(5) Uani 1 1 d . . .
H21A H 0.2613 0.1414 0.4907 0.078 Uiso 1 1 calc R . .
H21B H 0.3158 0.0591 0.4716 0.078 Uiso 1 1 calc R . .
H21C H 0.3091 0.0709 0.5211 0.078 Uiso 1 1 calc R . .
C22 C 0.0351(3) -0.02602(11) 0.51117(6) 0.0472(4) Uani 1 1 d . . .
H22 H -0.0905 -0.0445 0.5065 0.057 Uiso 1 1 calc R . .
C23 C 0.0830(3) -0.12586(11) 0.45511(7) 0.0605(5) Uani 1 1 d . . .
H23 H -0.0082 -0.0963 0.4387 0.073 Uiso 1 1 calc R . .
C24 C -0.0066(5) -0.19869(16) 0.47426(10) 0.1009(11) Uani 1 1 d . . .
H24A H -0.1110 -0.1831 0.4908 0.151 Uiso 1 1 calc R . .
H24B H 0.0797 -0.2255 0.4922 0.151 Uiso 1 1 calc R . .
H24C H -0.0452 -0.2335 0.4519 0.151 Uiso 1 1 calc R . .
C25 C 0.2409(4) -0.14800(12) 0.42641(7) 0.0681(6) Uani 1 1 d . . .
H25A H 0.3385 -0.1698 0.4437 0.082 Uiso 1 1 calc R . .
H25B H 0.2006 -0.1892 0.4071 0.082 Uiso 1 1 calc R . .
C26 C 0.3167(5) -0.08045(14) 0.40065(8) 0.0884(10) Uani 1 1 d . . .
H26 H 0.3537 -0.0392 0.4208 0.106 Uiso 1 1 calc R . .
C27 C 0.4876(6) -0.1043(2) 0.37555(11) 0.1262(16) Uani 1 1 d . . .
H27A H 0.4571 -0.1458 0.3560 0.189 Uiso 1 1 calc R . .
H27B H 0.5802 -0.1225 0.3949 0.189 Uiso 1 1 calc R . .
H27C H 0.5327 -0.0594 0.3600 0.189 Uiso 1 1 calc R . .
C28 C 0.0794(2) -0.03196(11) 0.55973(6) 0.0465(4) Uani 1 1 d . . .
H28 H 0.1296 0.0197 0.5677 0.056 Uiso 1 1 calc R . .
C29 C 0.2290(3) -0.09152(12) 0.56989(6) 0.0500(4) Uani 1 1 d . . .
H29A H 0.3334 -0.0818 0.5516 0.060 Uiso 1 1 calc R . .
H29B H 0.1842 -0.1444 0.5640 0.060 Uiso 1 1 calc R . .
C30 C 0.2901(3) -0.08704(13) 0.61620(6) 0.0516(4) Uani 1 1 d . . .
H30A H 0.3437 -0.0355 0.6214 0.062 Uiso 1 1 calc R . .
H30B H 0.3843 -0.1264 0.6211 0.062 Uiso 1 1 calc R . .
C31 C 0.1330(3) -0.10056(11) 0.64795(6) 0.0516(4) Uani 1 1 d . . .
C32 C 0.0817(4) -0.18947(13) 0.64712(8) 0.0722(7) Uani 1 1 d . . .
H32A H -0.0305 -0.1974 0.6624 0.108 Uiso 1 1 calc R . .
H32B H 0.1776 -0.2197 0.6602 0.108 Uiso 1 1 calc R . .
H32C H 0.0664 -0.2064 0.6182 0.108 Uiso 1 1 calc R . .
C33 C -0.0246(3) -0.04322(13) 0.63579(7) 0.0547(5) Uani 1 1 d . . .
H33 H 0.0283 0.0096 0.6395 0.066 Uiso 1 1 calc R . .
C34 C -0.0924(3) -0.04417(13) 0.58873(7) 0.0565(5) Uani 1 1 d . . .
C35 C -0.2009(3) -0.11928(17) 0.57710(9) 0.0758(7) Uani 1 1 d . . .
H35A H -0.2722 -0.1096 0.5520 0.114 Uiso 1 1 calc R . .
H35B H -0.2808 -0.1330 0.6002 0.114 Uiso 1 1 calc R . .
H35C H -0.1173 -0.1620 0.5719 0.114 Uiso 1 1 calc R . .
C36 C -0.2215(4) 0.02706(18) 0.58274(9) 0.0800(8) Uani 1 1 d . . .
H36A H -0.2540 0.0317 0.5533 0.120 Uiso 1 1 calc R . .
H36B H -0.1607 0.0744 0.5918 0.120 Uiso 1 1 calc R . .
H36C H -0.3302 0.0194 0.5994 0.120 Uiso 1 1 calc R . .
C37 C -0.1757(3) -0.04800(19) 0.66979(8) 0.0783(7) Uani 1 1 d . . .
H37A H -0.2828 -0.0189 0.6605 0.094 Uiso 1 1 calc R . .
H37B H -0.2107 -0.1026 0.6744 0.094 Uiso 1 1 calc R . .
C38 C -0.1016(4) -0.01244(19) 0.71106(9) 0.0883(9) Uani 1 1 d . . .
H38A H -0.0977 0.0446 0.7082 0.106 Uiso 1 1 calc R . .
H38B H -0.1853 -0.0249 0.7341 0.106 Uiso 1 1 calc R . .
C39 C 0.0843(4) -0.04154(14) 0.72241(7) 0.0688(6) Uani 1 1 d . . .
C40 C 0.1963(3) -0.08194(12) 0.69344(7) 0.0561(5) Uani 1 1 d . . .
C41 C 0.3681(4) -0.10628(14) 0.70745(7) 0.0642(6) Uani 1 1 d . . .
H41 H 0.4432 -0.1339 0.6887 0.077 Uiso 1 1 calc R . .
C42 C 0.4311(5) -0.09103(16) 0.74807(8) 0.0780(7) Uani 1 1 d . . .
H42 H 0.5468 -0.1081 0.7563 0.094 Uiso 1 1 calc R . .
C43 C 0.3225(5) -0.05060(16) 0.77615(8) 0.0857(9) Uani 1 1 d . . .
H43 H 0.3641 -0.0396 0.8035 0.103 Uiso 1 1 calc R . .
C44 C 0.1520(5) -0.02660(17) 0.76353(8) 0.0853(8) Uani 1 1 d . . .
H44 H 0.0784 0.0005 0.7828 0.102 Uiso 1 1 calc R . .
O1 O -0.0456(4) 0.32029(19) 0.17668(6) 0.1303(10) Uani 1 1 d . . .
O2 O 0.1577(2) -0.07563(7) 0.48736(4) 0.0522(3) Uani 1 1 d . . .
O3 O 0.1822(5) -0.04720(12) 0.37358(6) 0.1249(11) Uani 1 1 d . . .
H3 H 0.1393 -0.0818 0.3583 0.187 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 0.0000 '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 0.0000 '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
C7 C1 C2 125.0(2) . . ?
O1 C2 C1 122.3(3) . . ?
O1 C2 C3 121.1(3) . . ?
C1 C2 C3 116.6(2) . . ?
C2 C3 C4 110.4(2) . . ?
C5 C4 C3 114.6(2) . . ?
C4 C5 C7 110.12(17) . . ?
C4 C5 C6 110.2(2) . . ?
C7 C5 C6 108.17(18) . . ?
C4 C5 C11 108.55(16) . . ?
C7 C5 C11 108.15(17) . . ?
C6 C5 C11 111.60(17) . . ?
C1 C7 C8 121.0(2) . . ?
C1 C7 C5 121.8(2) . . ?
C8 C7 C5 117.2(2) . . ?
C7 C8 C9 112.59(19) . . ?
C8 C9 C10 111.7(2) . . ?
C16 C10 C9 111.27(17) . . ?
C16 C10 C11 108.69(14) . . ?
C9 C10 C11 110.07(16) . . ?
C12 C11 C10 111.28(15) . . ?
C12 C11 C5 113.27(15) . . ?
C10 C11 C5 114.43(15) . . ?
C11 C12 C13 113.06(16) . . ?
C14 C13 C12 111.82(15) . . ?
C13 C14 C15 110.37(17) . . ?
C13 C14 C16 106.96(14) . . ?
C15 C14 C16 112.53(16) . . ?
C13 C14 C19 116.72(15) . . ?
C15 C14 C19 110.73(15) . . ?
C16 C14 C19 99.04(14) . . ?
C17 C16 C10 118.48(16) . . ?
C17 C16 C14 104.22(16) . . ?
C10 C16 C14 115.66(15) . . ?
C16 C17 C18 103.63(16) . . ?
C17 C18 C19 106.98(18) . . ?
C20 C19 C14 120.10(14) . . ?
C20 C19 C18 111.93(17) . . ?
C14 C19 C18 102.76(16) . . ?
C19 C20 C21 112.72(16) . . ?
C19 C20 C22 111.97(14) . . ?
C21 C20 C22 109.45(16) . . ?
O2 C22 C20 109.26(15) . . ?
O2 C22 C28 109.96(15) . . ?
C20 C22 C28 111.72(15) . . ?
O2 C23 C25 106.16(18) . . ?
O2 C23 C24 111.4(2) . . ?
C25 C23 C24 111.35(19) . . ?
C26 C25 C23 114.4(2) . . ?
O3 C26 C25 111.7(3) . . ?
O3 C26 C27 111.2(3) . . ?
C25 C26 C27 112.1(3) . . ?
C29 C28 C22 113.37(15) . . ?
C29 C28 C34 111.50(15) . . ?
C22 C28 C34 114.26(16) . . ?
C28 C29 C30 112.23(16) . . ?
C29 C30 C31 113.15(17) . . ?
C40 C31 C30 110.41(17) . . ?
C40 C31 C32 106.71(17) . . ?
C30 C31 C32 108.27(18) . . ?
C40 C31 C33 108.92(17) . . ?
C30 C31 C33 107.49(15) . . ?
C32 C31 C33 115.02(19) . . ?
C37 C33 C31 109.14(17) . . ?
C37 C33 C34 115.48(18) . . ?
C31 C33 C34 117.55(17) . . ?
C36 C34 C35 107.51(19) . . ?
C36 C34 C33 107.58(19) . . ?
C35 C34 C33 113.36(19) . . ?
C36 C34 C28 108.44(17) . . ?
C35 C34 C28 112.52(18) . . ?
C33 C34 C28 107.23(16) . . ?
C38 C37 C33 108.4(2) . . ?
C39 C38 C37 113.3(2) . . ?
C40 C39 C44 118.7(3) . . ?
C40 C39 C38 122.5(2) . . ?
C44 C39 C38 118.8(2) . . ?
C41 C40 C39 117.7(2) . . ?
C41 C40 C31 120.34(19) . . ?
C39 C40 C31 122.0(2) . . ?
C42 C41 C40 122.5(2) . . ?
C43 C42 C41 119.7(3) . . ?
C44 C43 C42 119.3(3) . . ?
C43 C44 C39 122.2(3) . . ?
C23 O2 C22 118.51(16) . . ?
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
C1 C7 1.340(4) . ?
C1 C2 1.447(4) . ?
C2 O1 1.220(3) . ?
C2 C3 1.492(4) . ?
C3 C4 1.539(3) . ?
C4 C5 1.527(3) . ?
C5 C7 1.528(3) . ?
C5 C6 1.549(3) . ?
C5 C11 1.566(3) . ?
C7 C8 1.490(4) . ?
C8 C9 1.523(4) . ?
C9 C10 1.526(3) . ?
C10 C16 1.523(3) . ?
C10 C11 1.539(3) . ?
C11 C12 1.536(3) . ?
C12 C13 1.538(3) . ?
C13 C14 1.530(3) . ?
C14 C15 1.537(3) . ?
C14 C16 1.545(3) . ?
C14 C19 1.558(2) . ?
C16 C17 1.518(3) . ?
C17 C18 1.537(3) . ?
C18 C19 1.560(3) . ?
C19 C20 1.538(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.547(3) . ?
C22 O2 1.438(2) . ?
C22 C28 1.563(3) . ?
C23 O2 1.431(2) . ?
C23 C25 1.512(3) . ?
C23 C24 1.519(3) . ?
C25 C26 1.506(4) . ?
C26 O3 1.416(4) . ?
C26 C27 1.531(5) . ?
C28 C29 1.520(3) . ?
C28 C34 1.565(2) . ?
C29 C30 1.524(3) . ?
C30 C31 1.538(3) . ?
C31 C40 1.535(3) . ?
C31 C32 1.550(3) . ?
C31 C33 1.553(3) . ?
C33 C37 1.538(3) . ?
C33 C34 1.560(3) . ?
C34 C36 1.542(3) . ?
C34 C35 1.542(3) . ?
C37 C38 1.529(4) . ?
C38 C39 1.489(4) . ?
C39 C40 1.402(3) . ?
C39 C44 1.406(4) . ?
C40 C41 1.392(3) . ?
C41 C42 1.382(3) . ?
C42 C43 1.370(4) . ?
C43 C44 1.369(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653029
