#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/56/7105652.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_7105652
loop_
_publ_author_name
'Zhang, Hui-jun'
'Wei, Junnian'
'Zhao, Fei'
'Liang, Yun'
'Wang, Zitao'
'Xi, Zhenfeng'
_publ_section_title
;
 Selective synthesis of dibenzo[a,c]cyclooctatetraenes via
 palladium-catalyzed [4+4] cyclic homocoupling of borylvinyl iodobenzene
 derivatives.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7439
_journal_page_last               7441
_journal_paper_doi               10.1039/c0cc02380a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C38 H38 O'
_chemical_formula_weight         510.68
_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                96.96(3)
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                99.11(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7703(16)
_cell_length_b                   11.284(2)
_cell_length_c                   17.614(4)
_cell_measurement_reflns_used    10828
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.33
_cell_volume                     1499.1(6)
_computing_cell_refinement       Rapid-AUTO
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10828
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4249
_reflns_number_total             6783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02380A.TXT
_cod_data_source_block           zhj7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 

 Adding full bibliography for 7105652--7105653.cif.
;
_cod_original_cell_volume        1499.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105652
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 0.03199(19) 0.76525(15) 0.35434(9) 0.0240(4) Uani 1 1 d . . .
C2 C 0.0141(2) 0.83672(16) 0.42317(9) 0.0290(4) Uani 1 1 d . . .
H2 H 0.0481 0.9223 0.4284 0.035 Uiso 1 1 calc R . .
C3 C -0.0517(2) 0.78500(17) 0.48328(9) 0.0334(4) Uani 1 1 d . . .
H3 H -0.0631 0.8348 0.5293 0.040 Uiso 1 1 calc R . .
C4 C -0.1010(2) 0.66079(18) 0.47646(9) 0.0340(4) Uani 1 1 d . . .
H4 H -0.1435 0.6247 0.5182 0.041 Uiso 1 1 calc R . .
C5 C -0.0881(2) 0.58855(16) 0.40822(9) 0.0288(4) Uani 1 1 d . . .
H5 H -0.1242 0.5032 0.4035 0.035 Uiso 1 1 calc R . .
C6 C -0.02289(19) 0.63948(15) 0.34653(9) 0.0245(4) Uani 1 1 d . . .
C7 C -0.0263(2) 0.56108(14) 0.27098(8) 0.0239(3) Uani 1 1 d . . .
C8 C 0.1256(2) 0.54630(14) 0.24307(9) 0.0237(3) Uani 1 1 d . . .
C9 C 0.2999(2) 0.60043(15) 0.29088(8) 0.0232(3) Uani 1 1 d . . .
C10 C 0.3642(2) 0.71980(15) 0.29439(8) 0.0244(4) Uani 1 1 d . . .
C11 C 0.2551(2) 0.80335(14) 0.26082(9) 0.0238(3) Uani 1 1 d . . .
C12 C 0.0999(2) 0.82627(14) 0.29015(9) 0.0239(4) Uani 1 1 d . . .
C13 C 0.0117(2) 0.91351(15) 0.26154(9) 0.0291(4) Uani 1 1 d . . .
H13 H -0.0914 0.9298 0.2819 0.035 Uiso 1 1 calc R . .
C14 C 0.0705(2) 0.97696(16) 0.20432(9) 0.0328(4) Uani 1 1 d . . .
H14 H 0.0077 1.0353 0.1852 0.039 Uiso 1 1 calc R . .
C15 C 0.2232(2) 0.95409(16) 0.17514(9) 0.0345(4) Uani 1 1 d . . .
H15 H 0.2649 0.9970 0.1358 0.041 Uiso 1 1 calc R . .
C16 C 0.3141(2) 0.86912(16) 0.20338(9) 0.0304(4) Uani 1 1 d . . .
H16 H 0.4186 0.8550 0.1834 0.036 Uiso 1 1 calc R . .
C17 C -0.2091(2) 0.50914(17) 0.23014(10) 0.0325(4) Uani 1 1 d . . .
H17A H -0.2626 0.5737 0.2096 0.049 Uiso 1 1 calc R . .
H17B H -0.2809 0.4738 0.2667 0.049 Uiso 1 1 calc R . .
H17C H -0.2025 0.4461 0.1876 0.049 Uiso 1 1 calc R . .
C18 C 0.5459(2) 0.78031(16) 0.33344(10) 0.0309(4) Uani 1 1 d . . .
H18A H 0.6130 0.7184 0.3487 0.046 Uiso 1 1 calc R . .
H18B H 0.5356 0.8357 0.3794 0.046 Uiso 1 1 calc R . .
H18C H 0.6067 0.8260 0.2975 0.046 Uiso 1 1 calc R . .
C19 C 0.1284(2) 0.47833(15) 0.16685(9) 0.0273(4) Uani 1 1 d . . .
H19 H 0.0181 0.4413 0.1380 0.033 Uiso 1 1 calc R . .
C20 C 0.2726(2) 0.46392(16) 0.13440(9) 0.0308(4) Uani 1 1 d . . .
H20 H 0.3829 0.5000 0.1637 0.037 Uiso 1 1 calc R . .
C21 C 0.2763(2) 0.39724(16) 0.05741(9) 0.0313(4) Uani 1 1 d . . .
C22 C 0.1290(2) 0.36461(18) 0.00124(10) 0.0399(5) Uani 1 1 d . . .
H22 H 0.0203 0.3862 0.0122 0.048 Uiso 1 1 calc R . .
C23 C 0.1377(3) 0.30104(19) -0.07055(10) 0.0466(5) Uani 1 1 d . . .
H23 H 0.0352 0.2786 -0.1077 0.056 Uiso 1 1 calc R . .
C24 C 0.2955(3) 0.27056(19) -0.08774(11) 0.0463(5) Uani 1 1 d . . .
H24 H 0.3012 0.2253 -0.1362 0.056 Uiso 1 1 calc R . .
C25 C 0.4434(3) 0.3057(2) -0.03465(11) 0.0566(6) Uani 1 1 d . . .
H25 H 0.5528 0.2870 -0.0470 0.068 Uiso 1 1 calc R . .
C26 C 0.4347(3) 0.3687(2) 0.03720(11) 0.0511(6) Uani 1 1 d . . .
H26 H 0.5388 0.3929 0.0734 0.061 Uiso 1 1 calc R . .
C27 C 0.3905(2) 0.51949(15) 0.33343(8) 0.0254(4) Uani 1 1 d . . .
H27 H 0.4992 0.5538 0.3646 0.030 Uiso 1 1 calc R . .
C28 C 0.3328(2) 0.40127(15) 0.33193(9) 0.0264(4) Uani 1 1 d . . .
H28 H 0.2288 0.3669 0.2974 0.032 Uiso 1 1 calc R . .
C29 C 0.4120(2) 0.31837(15) 0.37775(9) 0.0249(4) Uani 1 1 d . . .
C30 C 0.3554(2) 0.19377(16) 0.35795(10) 0.0312(4) Uani 1 1 d . . .
H30 H 0.2663 0.1644 0.3151 0.037 Uiso 1 1 calc R . .
C31 C 0.4261(2) 0.11144(16) 0.39941(10) 0.0359(4) Uani 1 1 d . . .
H31 H 0.3860 0.0269 0.3847 0.043 Uiso 1 1 calc R . .
C32 C 0.5548(2) 0.15271(17) 0.46200(10) 0.0354(4) Uani 1 1 d . . .
H32 H 0.6043 0.0966 0.4901 0.042 Uiso 1 1 calc R . .
C33 C 0.6121(2) 0.27714(16) 0.48397(9) 0.0312(4) Uani 1 1 d . . .
H33 H 0.6994 0.3059 0.5275 0.037 Uiso 1 1 calc R . .
C34 C 0.5416(2) 0.35860(15) 0.44210(9) 0.0265(4) Uani 1 1 d . . .
H34 H 0.5816 0.4431 0.4572 0.032 Uiso 1 1 calc R . .
C35 C 0.8370(3) 0.2249(2) 0.30515(12) 0.0490(5) Uani 1 1 d . . .
H35A H 0.9244 0.1717 0.3108 0.074 Uiso 1 1 calc R . .
H35B H 0.7835 0.2349 0.3527 0.074 Uiso 1 1 calc R . .
H35C H 0.8947 0.3043 0.2953 0.074 Uiso 1 1 calc R . .
C36 C 0.6979(3) 0.1702(2) 0.23913(11) 0.0485(5) Uani 1 1 d . . .
H36A H 0.6433 0.0879 0.2470 0.058 Uiso 1 1 calc R . .
H36B H 0.6050 0.2207 0.2348 0.058 Uiso 1 1 calc R . .
C37 C 0.6666(3) 0.1029(3) 0.10649(12) 0.0677(7) Uani 1 1 d . . .
H37A H 0.5676 0.1468 0.0962 0.081 Uiso 1 1 calc R . .
H37B H 0.6176 0.0207 0.1165 0.081 Uiso 1 1 calc R . .
C38 C 0.7627(4) 0.0932(3) 0.03724(13) 0.1000(11) Uani 1 1 d . . .
H38A H 0.8105 0.1747 0.0273 0.150 Uiso 1 1 calc R . .
H38B H 0.6810 0.0504 -0.0079 0.150 Uiso 1 1 calc R . .
H38C H 0.8591 0.0483 0.0472 0.150 Uiso 1 1 calc R . .
O1 O 0.78044(19) 0.16414(14) 0.17079(8) 0.0534(4) 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
C6 C1 C2 118.81(15) . . ?
C6 C1 C12 122.01(13) . . ?
C2 C1 C12 119.10(15) . . ?
C3 C2 C1 121.30(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.88(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.78(16) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.09(16) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.10(14) . . ?
C5 C6 C7 119.98(15) . . ?
C1 C6 C7 120.73(14) . . ?
C8 C7 C6 120.60(14) . . ?
C8 C7 C17 125.39(14) . . ?
C6 C7 C17 113.93(13) . . ?
C7 C8 C19 122.53(15) . . ?
C7 C8 C9 119.97(14) . . ?
C19 C8 C9 117.50(13) . . ?
C10 C9 C27 122.92(15) . . ?
C10 C9 C8 119.89(14) . . ?
C27 C9 C8 117.18(14) . . ?
C9 C10 C11 121.22(14) . . ?
C9 C10 C18 124.06(15) . . ?
C11 C10 C18 114.69(14) . . ?
C16 C11 C12 118.44(15) . . ?
C16 C11 C10 119.84(14) . . ?
C12 C11 C10 121.49(14) . . ?
C13 C12 C11 119.17(14) . . ?
C13 C12 C1 118.47(14) . . ?
C11 C12 C1 122.26(14) . . ?
C14 C13 C12 121.77(15) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.10(16) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.12(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.39(15) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C8 125.83(16) . . ?
C20 C19 H19 117.1 . . ?
C8 C19 H19 117.1 . . ?
C19 C20 C21 126.12(16) . . ?
C19 C20 H20 116.9 . . ?
C21 C20 H20 116.9 . . ?
C22 C21 C26 117.09(16) . . ?
C22 C21 C20 123.16(15) . . ?
C26 C21 C20 119.69(16) . . ?
C23 C22 C21 121.39(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.98(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.70(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.34(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.41(19) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C9 125.24(15) . . ?
C28 C27 H27 117.4 . . ?
C9 C27 H27 117.4 . . ?
C27 C28 C29 127.23(15) . . ?
C27 C28 H28 116.4 . . ?
C29 C28 H28 116.4 . . ?
C30 C29 C34 117.73(15) . . ?
C30 C29 C28 119.23(15) . . ?
C34 C29 C28 123.04(15) . . ?
C31 C30 C29 121.50(16) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.91(17) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.88(17) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.86(16) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.11(16) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C35 107.35(17) . . ?
O1 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O1 C37 C38 110.1(2) . . ?
O1 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O1 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 O1 C36 112.37(17) . . ?
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 C6 1.401(2) . ?
C1 C2 1.406(2) . ?
C1 C12 1.498(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(2) . ?
C7 C8 1.357(2) . ?
C7 C17 1.508(2) . ?
C8 C19 1.468(2) . ?
C8 C9 1.505(2) . ?
C9 C10 1.352(2) . ?
C9 C27 1.462(2) . ?
C10 C11 1.493(2) . ?
C10 C18 1.512(2) . ?
C11 C16 1.402(2) . ?
C11 C12 1.414(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.339(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.475(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.335(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.468(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 C34 1.403(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.492(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.428(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O1 1.388(3) . ?
C37 C38 1.504(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
C6 C1 C2 C3 1.7(2) . . . . ?
C12 C1 C2 C3 178.46(15) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C4 C5 C6 C7 -174.21(15) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C12 C1 C6 C5 -178.78(14) . . . . ?
C2 C1 C6 C7 172.78(14) . . . . ?
C12 C1 C6 C7 -3.9(2) . . . . ?
C5 C6 C7 C8 -117.38(18) . . . . ?
C1 C6 C7 C8 67.8(2) . . . . ?
C5 C6 C7 C17 65.57(19) . . . . ?
C1 C6 C7 C17 -109.29(17) . . . . ?
C6 C7 C8 C19 -175.16(15) . . . . ?
C17 C7 C8 C19 1.5(3) . . . . ?
C6 C7 C8 C9 5.0(2) . . . . ?
C17 C7 C8 C9 -178.34(15) . . . . ?
C7 C8 C9 C10 -79.2(2) . . . . ?
C19 C8 C9 C10 100.96(17) . . . . ?
C7 C8 C9 C27 99.41(17) . . . . ?
C19 C8 C9 C27 -80.47(18) . . . . ?
C27 C9 C10 C11 -169.85(13) . . . . ?
C8 C9 C10 C11 8.6(2) . . . . ?
C27 C9 C10 C18 8.4(2) . . . . ?
C8 C9 C10 C18 -173.12(14) . . . . ?
C9 C10 C11 C16 -121.54(17) . . . . ?
C18 C10 C11 C16 60.06(19) . . . . ?
C9 C10 C11 C12 64.0(2) . . . . ?
C18 C10 C11 C12 -114.38(17) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 174.10(14) . . . . ?
C16 C11 C12 C1 -176.77(15) . . . . ?
C10 C11 C12 C1 -2.3(2) . . . . ?
C6 C1 C12 C13 120.33(17) . . . . ?
C2 C1 C12 C13 -56.3(2) . . . . ?
C6 C1 C12 C11 -63.3(2) . . . . ?
C2 C1 C12 C11 120.05(17) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C1 C12 C13 C14 177.53(15) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C10 C11 C16 C15 -175.04(14) . . . . ?
C7 C8 C19 C20 177.31(17) . . . . ?
C9 C8 C19 C20 -2.8(3) . . . . ?
C8 C19 C20 C21 -179.07(16) . . . . ?
C19 C20 C21 C22 15.6(3) . . . . ?
C19 C20 C21 C26 -167.13(19) . . . . ?
C26 C21 C22 C23 3.1(3) . . . . ?
C20 C21 C22 C23 -179.60(19) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C22 C21 C26 C25 -2.8(3) . . . . ?
C20 C21 C26 C25 179.8(2) . . . . ?
C10 C9 C27 C28 179.99(15) . . . . ?
C8 C9 C27 C28 1.5(2) . . . . ?
C9 C27 C28 C29 -175.18(14) . . . . ?
C27 C28 C29 C30 -167.14(15) . . . . ?
C27 C28 C29 C34 13.9(2) . . . . ?
C34 C29 C30 C31 -1.1(2) . . . . ?
C28 C29 C30 C31 179.98(15) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C29 0.3(2) . . . . ?
C30 C29 C34 C33 0.7(2) . . . . ?
C28 C29 C34 C33 179.63(14) . . . . ?
C38 C37 O1 C36 -176.9(2) . . . . ?
C35 C36 O1 C37 173.70(18) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653225
