#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/55/7005527.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_7005527
loop_
_publ_author_name
'Hua, Guoxiong'
'Li, Yang'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Stereoselective synthesis of olefins by a reductive coupling reaction.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1477
_journal_page_last               1480
_journal_paper_doi               10.1039/b702818k
_journal_year                    2007
_chemical_formula_moiety         'C38 H28'
_chemical_formula_sum            'C38 H28'
_chemical_formula_weight         484.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.593(10)
_cell_angle_beta                 91.994(11)
_cell_angle_gamma                114.825(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7367(18)
_cell_length_b                   10.2143(17)
_cell_length_c                   14.483(2)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.0773
_cell_measurement_theta_min      2.1984
_cell_volume                     1305.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    PLATON
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0699
_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)+(0.0324P)²+2.7316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                3217
_reflns_number_total             4377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702818k.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7005527
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5829(4) 0.2623(3) 0.0989(2) 0.0180(7) Uani 1 1 d . . .
C36 C 0.2285(4) 0.1090(4) -0.4807(2) 0.0292(8) Uani 1 1 d . . .
H36 H 0.1867 0.0229 -0.5189 0.035 Uiso 1 1 calc R . .
C13 C 0.5244(4) 0.1709(4) 0.2609(2) 0.0203(7) Uani 1 1 d . . .
H13 H 0.4266 0.1039 0.2382 0.024 Uiso 1 1 calc R . .
C3 C 0.8135(4) 0.2272(4) 0.0552(2) 0.0204(7) Uani 1 1 d . . .
H3 H 0.8006 0.1696 0.1074 0.025 Uiso 1 1 calc R . .
C9 C 0.7658(4) 0.3619(4) 0.2372(2) 0.0196(7) Uani 1 1 d . . .
H9 H 0.8353 0.4275 0.1977 0.024 Uiso 1 1 calc R . .
C23 C 0.3288(4) 0.3454(4) 0.1840(2) 0.0219(7) Uani 1 1 d . . .
H23 H 0.4185 0.4328 0.1860 0.026 Uiso 1 1 calc R . .
C26 C 0.0675(4) 0.0905(4) 0.1815(3) 0.0309(9) Uani 1 1 d . . .
H26 H -0.0210 0.0023 0.1814 0.037 Uiso 1 1 calc R . .
C35 C 0.2503(4) 0.1016(4) -0.3857(2) 0.0240(8) Uani 1 1 d . . .
H35 H 0.2236 0.0103 -0.3597 0.029 Uiso 1 1 calc R . .
C38 C 0.3274(4) 0.3664(4) -0.4639(2) 0.0265(8) Uani 1 1 d . . .
H38 H 0.3545 0.4574 -0.4904 0.032 Uiso 1 1 calc R . .
C15 C 0.9029(4) 0.2784(4) 0.5112(2) 0.0243(8) Uani 1 1 d . . .
H15 H 0.9748 0.2977 0.4649 0.029 Uiso 1 1 calc R . .
C24 C 0.2103(4) 0.3344(4) 0.2381(2) 0.0269(8) Uani 1 1 d . . .
H24 H 0.2186 0.4152 0.2760 0.032 Uiso 1 1 calc R . .
C8 C 0.6228(3) 0.2654(3) 0.2004(2) 0.0178(7) Uani 1 1 d . . .
C27 C 0.1844(4) 0.1025(4) 0.1251(2) 0.0238(8) Uani 1 1 d . . .
H27 H 0.1739 0.0233 0.0850 0.029 Uiso 1 1 calc R . .
C32 C 0.3853(4) 0.1232(4) -0.1899(2) 0.0196(7) Uani 1 1 d . . .
H32 H 0.3973 0.0536 -0.2297 0.024 Uiso 1 1 calc R . .
C37 C 0.2677(4) 0.2418(4) -0.5197(2) 0.0288(9) Uani 1 1 d . . .
H37 H 0.2535 0.2467 -0.5846 0.035 Uiso 1 1 calc R . .
C25 C 0.0802(4) 0.2073(4) 0.2378(2) 0.0308(9) Uani 1 1 d . . .
H25 H 0.0000 0.2001 0.2758 0.037 Uiso 1 1 calc R . .
C34 C 0.3105(4) 0.2258(4) -0.3290(2) 0.0202(7) Uani 1 1 d . . .
C22 C 0.3173(4) 0.2298(4) 0.1268(2) 0.0200(7) Uani 1 1 d . . .
C19 C 0.6570(4) 0.2442(4) 0.5578(2) 0.0270(8) Uani 1 1 d . . .
H19 H 0.5579 0.2364 0.5433 0.032 Uiso 1 1 calc R . .
C33 C 0.4188(3) 0.1267(4) -0.0954(2) 0.0188(7) Uani 1 1 d . . .
H33 H 0.4563 0.0614 -0.0719 0.023 Uiso 1 1 calc R . .
C2 C 0.7112(3) 0.2881(4) 0.0367(2) 0.0186(7) Uani 1 1 d . . .
C11 C 0.7097(4) 0.2688(4) 0.3894(2) 0.0195(7) Uani 1 1 d . . .
C10 C 0.8084(4) 0.3641(4) 0.3296(2) 0.0203(7) Uani 1 1 d . . .
H10 H 0.9060 0.4314 0.3525 0.024 Uiso 1 1 calc R . .
C30 C 0.3091(4) 0.3151(4) -0.1662(2) 0.0198(7) Uani 1 1 d . . .
H30 H 0.2724 0.3811 -0.1896 0.024 Uiso 1 1 calc R . .
C7 C 0.7361(4) 0.3747(3) -0.0391(2) 0.0190(7) Uani 1 1 d . . .
H7 H 0.6698 0.4191 -0.0526 0.023 Uiso 1 1 calc R . .
C6 C 0.8561(4) 0.3976(4) -0.0954(2) 0.0218(7) Uani 1 1 d . . .
H6 H 0.8713 0.4571 -0.1468 0.026 Uiso 1 1 calc R . .
C5 C 0.9540(4) 0.3329(4) -0.0761(2) 0.0220(7) Uani 1 1 d . . .
H5 H 1.0351 0.3469 -0.1151 0.026 Uiso 1 1 calc R . .
C4 C 0.9330(4) 0.2488(4) -0.0007(2) 0.0223(7) Uani 1 1 d . . .
H4 H 1.0003 0.2057 0.0130 0.027 Uiso 1 1 calc R . .
C28 C 0.3983(3) 0.2244(4) -0.0349(2) 0.0187(7) Uani 1 1 d . . .
C29 C 0.3367(4) 0.3142(4) -0.0717(2) 0.0203(7) Uani 1 1 d . . .
H29 H 0.3133 0.3759 -0.0312 0.024 Uiso 1 1 calc R . .
C31 C 0.3343(3) 0.2208(4) -0.2271(2) 0.0193(7) Uani 1 1 d . . .
C12 C 0.5667(4) 0.1730(4) 0.3537(2) 0.0207(7) Uani 1 1 d . . .
H12 H 0.4971 0.1080 0.3935 0.025 Uiso 1 1 calc R . .
C17 C 0.8421(4) 0.2417(4) 0.6706(2) 0.0292(8) Uani 1 1 d . . .
H17 H 0.8701 0.2315 0.7326 0.035 Uiso 1 1 calc R . .
C39 C 0.3483(4) 0.3595(4) -0.3689(2) 0.0234(8) Uani 1 1 d . . .
H39 H 0.3883 0.4458 -0.3309 0.028 Uiso 1 1 calc R . .
C14 C 0.7573(4) 0.2651(4) 0.4876(2) 0.0204(7) Uani 1 1 d . . .
C18 C 0.7000(4) 0.2345(4) 0.6488(2) 0.0303(9) Uani 1 1 d . . .
H18 H 0.6314 0.2230 0.6962 0.036 Uiso 1 1 calc R . .
C21 C 0.4424(4) 0.2390(4) 0.0659(2) 0.0201(7) Uani 1 1 d . . .
C16 C 0.9435(4) 0.2638(4) 0.6018(2) 0.0280(8) Uani 1 1 d . . .
H16 H 1.0415 0.2689 0.6167 0.034 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 0.0030 0.0020 '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'
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
C21 C1 C2 122.4(3) . . ?
C21 C1 C8 122.6(3) . . ?
C2 C1 C8 114.9(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C13 C8 C9 117.1(3) . . ?
C13 C8 C1 122.7(3) . . ?
C9 C8 C1 120.1(3) . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C35 C34 C39 118.6(3) . . ?
C35 C34 C31 121.7(3) . . ?
C39 C34 C31 119.6(3) . . ?
C23 C22 C27 118.7(3) . . ?
C23 C22 C21 121.8(3) . . ?
C27 C22 C21 119.5(3) . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C7 C2 C3 117.4(3) . . ?
C7 C2 C1 122.4(3) . . ?
C3 C2 C1 120.2(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 121.1(3) . . ?
C12 C11 C14 120.8(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C33 C28 C29 117.7(3) . . ?
C33 C28 C21 122.9(3) . . ?
C29 C28 C21 119.4(3) . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C34 120.9(3) . . ?
C32 C31 C34 121.2(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C19 C14 C15 118.4(3) . . ?
C19 C14 C11 121.1(3) . . ?
C15 C14 C11 120.5(3) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C1 C21 C28 123.1(3) . . ?
C1 C21 C22 123.4(3) . . ?
C28 C21 C22 113.5(3) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
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 C21 1.353(4) . ?
C1 C2 1.502(4) . ?
C1 C8 1.503(4) . ?
C36 C37 1.388(5) . ?
C36 C35 1.394(5) . ?
C36 H36 0.9500 . ?
C13 C12 1.389(5) . ?
C13 C8 1.395(5) . ?
C13 H13 0.9500 . ?
C3 C4 1.384(5) . ?
C3 C2 1.401(5) . ?
C3 H3 0.9500 . ?
C9 C10 1.384(4) . ?
C9 C8 1.400(4) . ?
C9 H9 0.9500 . ?
C23 C24 1.385(5) . ?
C23 C22 1.386(5) . ?
C23 H23 0.9500 . ?
C26 C25 1.385(5) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C35 C34 1.383(5) . ?
C35 H35 0.9500 . ?
C38 C37 1.378(5) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C14 1.395(5) . ?
C15 H15 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C27 C22 1.396(5) . ?
C27 H27 0.9500 . ?
C32 C33 1.392(4) . ?
C32 C31 1.400(5) . ?
C32 H32 0.9500 . ?
C37 H37 0.9500 . ?
C25 H25 0.9500 . ?
C34 C39 1.404(5) . ?
C34 C31 1.491(5) . ?
C22 C21 1.501(4) . ?
C19 C18 1.386(5) . ?
C19 C14 1.393(5) . ?
C19 H19 0.9500 . ?
C33 C28 1.391(5) . ?
C33 H33 0.9500 . ?
C2 C7 1.393(5) . ?
C11 C10 1.393(5) . ?
C11 C12 1.393(5) . ?
C11 C14 1.487(5) . ?
C10 H10 0.9500 . ?
C30 C29 1.387(5) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C7 C6 1.389(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.394(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.376(5) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C28 C29 1.397(5) . ?
C28 C21 1.492(4) . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C17 C18 1.379(5) . ?
C17 C16 1.383(5) . ?
C17 H17 0.9500 . ?
C39 H39 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 C36 C35 C34 0.3(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C12 C13 C8 C9 0.1(5) . . . . ?
C12 C13 C8 C1 177.6(3) . . . . ?
C10 C9 C8 C13 0.0(5) . . . . ?
C10 C9 C8 C1 -177.6(3) . . . . ?
C21 C1 C8 C13 39.0(5) . . . . ?
C2 C1 C8 C13 -141.4(3) . . . . ?
C21 C1 C8 C9 -143.6(3) . . . . ?
C2 C1 C8 C9 36.0(4) . . . . ?
C25 C26 C27 C22 2.2(5) . . . . ?
C39 C38 C37 C36 -0.1(5) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C27 C26 C25 C24 -0.8(5) . . . . ?
C36 C35 C34 C39 0.4(5) . . . . ?
C36 C35 C34 C31 179.7(3) . . . . ?
C24 C23 C22 C27 -0.1(5) . . . . ?
C24 C23 C22 C21 178.8(3) . . . . ?
C26 C27 C22 C23 -1.7(5) . . . . ?
C26 C27 C22 C21 179.4(3) . . . . ?
C31 C32 C33 C28 1.9(5) . . . . ?
C4 C3 C2 C7 -1.6(5) . . . . ?
C4 C3 C2 C1 -180.0(3) . . . . ?
C21 C1 C2 C7 41.2(5) . . . . ?
C8 C1 C2 C7 -138.4(3) . . . . ?
C21 C1 C2 C3 -140.5(3) . . . . ?
C8 C1 C2 C3 39.9(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C12 C11 C10 C9 -0.9(5) . . . . ?
C14 C11 C10 C9 176.7(3) . . . . ?
C3 C2 C7 C6 1.3(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C2 C7 C6 C5 0.0(5) . . . . ?
C7 C6 C5 C4 -1.1(5) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C32 C33 C28 C29 2.8(5) . . . . ?
C32 C33 C28 C21 -175.8(3) . . . . ?
C31 C30 C29 C28 3.5(5) . . . . ?
C33 C28 C29 C30 -5.5(5) . . . . ?
C21 C28 C29 C30 173.1(3) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C29 C30 C31 C34 -177.5(3) . . . . ?
C33 C32 C31 C30 -4.0(5) . . . . ?
C33 C32 C31 C34 174.8(3) . . . . ?
C35 C34 C31 C30 -142.5(3) . . . . ?
C39 C34 C31 C30 36.7(4) . . . . ?
C35 C34 C31 C32 38.7(5) . . . . ?
C39 C34 C31 C32 -142.0(3) . . . . ?
C8 C13 C12 C11 -0.6(5) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C14 C11 C12 C13 -176.7(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C35 C34 C39 C38 -0.9(5) . . . . ?
C31 C34 C39 C38 179.8(3) . . . . ?
C18 C19 C14 C15 -1.0(6) . . . . ?
C18 C19 C14 C11 177.2(3) . . . . ?
C16 C15 C14 C19 3.2(5) . . . . ?
C16 C15 C14 C11 -175.0(3) . . . . ?
C10 C11 C14 C19 141.9(3) . . . . ?
C12 C11 C14 C19 -40.5(5) . . . . ?
C10 C11 C14 C15 -39.9(5) . . . . ?
C12 C11 C14 C15 137.6(3) . . . . ?
C16 C17 C18 C19 2.3(6) . . . . ?
C14 C19 C18 C17 -1.8(6) . . . . ?
C2 C1 C21 C28 5.3(5) . . . . ?
C8 C1 C21 C28 -175.1(3) . . . . ?
C2 C1 C21 C22 -172.8(3) . . . . ?
C8 C1 C21 C22 6.8(5) . . . . ?
C33 C28 C21 C1 53.6(5) . . . . ?
C29 C28 C21 C1 -125.0(4) . . . . ?
C33 C28 C21 C22 -128.2(3) . . . . ?
C29 C28 C21 C22 53.3(4) . . . . ?
C23 C22 C21 C1 62.2(5) . . . . ?
C27 C22 C21 C1 -118.9(4) . . . . ?
C23 C22 C21 C28 -116.0(3) . . . . ?
C27 C22 C21 C28 62.8(4) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C14 C15 C16 C17 -2.7(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21190645
