#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105672.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_7105672
loop_
_publ_author_name
'Hongyin Gao'
'Xingxing Wu'
'Junliang Zhang'
_publ_section_title
;
 Exo/endo selectivity-control in Lewis-acid catalyzed tandem
 heterocyclization/formal [4+3] cycloaddition: synthesis of
 polyheterocycles from 2-(1-alkynyl)-2-alken-1-ones and
 1,3-diphenylisobenzofuran
;
_journal_name_full               Chem.Commun.
_journal_page_first              8764
_journal_paper_doi               10.1039/c0cc02778b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C37 H32 O2'
_chemical_formula_weight         508.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7864(2)
_cell_length_b                   14.5065(4)
_cell_length_c                   19.1323(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2678.86(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30580
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0465
_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)+(0.0682P)²+0.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                3719
_reflns_number_total             4717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02778B.TXT
_cod_data_source_block           z_4k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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)/c
_cod_database_code               7105672
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.43408(12) 1.12979(8) 0.08172(6) 0.0399(3) Uani 1 1 d . . .
O2 O 0.60452(13) 0.86509(8) 0.18220(7) 0.0453(3) Uani 1 1 d . . .
C1 C 0.1769(2) 1.09217(15) -0.06094(10) 0.0514(5) Uani 1 1 d . . .
H1A H 0.2065 1.0334 -0.0708 0.062 Uiso 1 1 calc R . .
C2 C 0.0960(2) 1.14232(17) -0.11405(11) 0.0597(6) Uani 1 1 d . . .
H2A H 0.0712 1.1166 -0.1589 0.072 Uiso 1 1 calc R . .
C3 C 0.0525(2) 1.22898(18) -0.10121(13) 0.0681(6) Uani 1 1 d . . .
H3A H -0.0010 1.2627 -0.1370 0.082 Uiso 1 1 calc R . .
C4 C 0.0887(3) 1.26560(18) -0.03480(15) 0.0882(9) Uani 1 1 d . . .
H4A H 0.0593 1.3246 -0.0254 0.106 Uiso 1 1 calc R . .
C5 C 0.1683(3) 1.21574(16) 0.01838(13) 0.0733(7) Uani 1 1 d . . .
H5A H 0.1917 1.2416 0.0632 0.088 Uiso 1 1 calc R . .
C6 C 0.21392(18) 1.12803(13) 0.00610(10) 0.0446(4) Uani 1 1 d . . .
C7 C 0.5558(2) 1.27020(13) 0.20273(11) 0.0553(5) Uani 1 1 d . . .
H7A H 0.4630 1.2795 0.2061 0.066 Uiso 1 1 calc R . .
C8 C 0.6507(2) 1.33980(15) 0.22257(14) 0.0678(6) Uani 1 1 d . . .
H8A H 0.6219 1.3952 0.2398 0.081 Uiso 1 1 calc R . .
C9 C 0.7874(2) 1.32715(15) 0.21693(13) 0.0655(6) Uani 1 1 d . . .
H9A H 0.8516 1.3737 0.2306 0.079 Uiso 1 1 calc R . .
C10 C 0.8289(2) 1.24566(14) 0.19108(13) 0.0632(6) Uani 1 1 d . . .
H10A H 0.9213 1.2373 0.1866 0.076 Uiso 1 1 calc R . .
C11 C 0.73450(19) 1.17604(13) 0.17171(11) 0.0510(5) Uani 1 1 d . . .
H11A H 0.7637 1.1209 0.1542 0.061 Uiso 1 1 calc R . .
C12 C 0.59688(17) 1.18718(12) 0.17806(9) 0.0396(4) Uani 1 1 d . . .
C13 C 0.7284(2) 1.04736(14) 0.31009(11) 0.0538(5) Uani 1 1 d . . .
H13A H 0.6661 1.0946 0.2954 0.065 Uiso 1 1 calc R . .
C14 C 0.8239(3) 1.05797(17) 0.37106(12) 0.0663(6) Uani 1 1 d . . .
H14A H 0.8256 1.1124 0.3968 0.080 Uiso 1 1 calc R . .
C15 C 0.9161(3) 0.98924(19) 0.39416(12) 0.0720(7) Uani 1 1 d . . .
H15A H 0.9821 0.9975 0.4346 0.086 Uiso 1 1 calc R . .
C16 C 0.9103(2) 0.90778(18) 0.35684(12) 0.0664(6) Uani 1 1 d . . .
H16A H 0.9708 0.8601 0.3731 0.080 Uiso 1 1 calc R . .
C17 C 0.8155(2) 0.89613(15) 0.29559(10) 0.0529(5) Uani 1 1 d . . .
H17A H 0.8126 0.8407 0.2710 0.063 Uiso 1 1 calc R . .
C18 C 0.72407(18) 0.96686(13) 0.27023(9) 0.0428(4) Uani 1 1 d . . .
C19 C 0.4359(2) 0.78113(14) 0.09218(12) 0.0587(5) Uani 1 1 d . . .
H19A H 0.3973 0.7471 0.1280 0.070 Uiso 1 1 calc R . .
H19B H 0.5028 0.7420 0.0744 0.070 Uiso 1 1 calc R . .
C20 C 0.3199(2) 0.80843(14) 0.03130(11) 0.0558(5) Uani 1 1 d . . .
H20A H 0.3591 0.8140 -0.0119 0.067 Uiso 1 1 calc R . .
H20B H 0.2518 0.7593 0.0243 0.067 Uiso 1 1 calc R . .
C21 C 0.2461(2) 0.89904(13) 0.04355(11) 0.0496(5) Uani 1 1 d . . .
H21A H 0.1709 0.9099 0.0046 0.059 Uiso 1 1 calc R . .
H21B H 0.2073 0.8948 0.0869 0.059 Uiso 1 1 calc R . .
C22 C 0.34937(17) 0.97917(12) 0.04896(9) 0.0403(4) Uani 1 1 d . . .
H22A H 0.3857 0.9820 0.0042 0.048 Uiso 1 1 calc R . .
C23 C 0.46679(17) 0.95317(12) 0.10610(9) 0.0390(4) Uani 1 1 d . . .
C24 C 0.54337(16) 1.01215(12) 0.15795(9) 0.0371(4) Uani 1 1 d . . .
C25 C 0.62594(17) 0.95589(12) 0.20443(9) 0.0398(4) Uani 1 1 d . . .
C26 C 0.50426(19) 0.86617(12) 0.12335(10) 0.0438(4) Uani 1 1 d . . .
C27 C 0.30414(17) 1.07778(12) 0.06595(9) 0.0401(4) Uani 1 1 d . . .
C28 C 0.49246(17) 1.11181(12) 0.15547(9) 0.0377(4) Uani 1 1 d . . .
C29 C 0.25272(17) 1.08339(12) 0.13657(9) 0.0404(4) Uani 1 1 d . . .
C30 C 0.12206(19) 1.06646(13) 0.15268(11) 0.0493(5) Uani 1 1 d . . .
H30A H 0.0491 1.0498 0.1174 0.059 Uiso 1 1 calc R . .
C31 C 0.1024(2) 1.07486(14) 0.22237(12) 0.0559(5) Uani 1 1 d . . .
H31A H 0.0155 1.0632 0.2341 0.067 Uiso 1 1 calc R . .
C32 C 0.2102(2) 1.10039(15) 0.27467(11) 0.0557(5) Uani 1 1 d . . .
H32A H 0.1947 1.1069 0.3211 0.067 Uiso 1 1 calc R . .
C33 C 0.3419(2) 1.11651(13) 0.25885(10) 0.0477(5) Uani 1 1 d . . .
H33A H 0.4149 1.1327 0.2942 0.057 Uiso 1 1 calc R . .
C34 C 0.36137(17) 1.10782(11) 0.18921(9) 0.0388(4) Uani 1 1 d . . .
C01 C 0.3798(18) 0.9457(8) 0.4685(6) 0.320(8) Uani 1 1 d . . .
H01A H 0.3177 0.9162 0.4302 0.383 Uiso 1 1 calc R . .
H01B H 0.3538 0.9280 0.5134 0.383 Uiso 1 1 calc R . .
C02 C 0.3791(12) 1.0289(13) 0.4614(6) 0.348(9) Uani 1 1 d . . .
H02A H 0.2846 1.0495 0.4459 0.418 Uiso 1 1 calc R . .
H02B H 0.4327 1.0451 0.4248 0.418 Uiso 1 1 calc R . .
C03 C 0.4429(14) 1.0827(7) 0.5345(6) 0.273(5) Uani 1 1 d . . .
H03A H 0.4107 1.0573 0.5757 0.327 Uiso 1 1 calc R . .
H03B H 0.4257 1.1486 0.5316 0.327 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'
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
C28 O1 C27 107.19(12) . . ?
C26 O2 C25 107.04(13) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 117.64(18) . . ?
C1 C6 C27 123.67(18) . . ?
C5 C6 C27 118.67(17) . . ?
C12 C7 C8 120.76(19) . . ?
C12 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 119.69(19) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.72(19) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 118.47(17) . . ?
C7 C12 C28 120.59(16) . . ?
C11 C12 C28 120.89(16) . . ?
C14 C13 C18 120.88(19) . . ?
C14 C13 H13A 119.6 . . ?
C18 C13 H13A 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 117.83(18) . . ?
C13 C18 C25 121.34(16) . . ?
C17 C18 C25 120.82(17) . . ?
C26 C19 C20 108.57(16) . . ?
C26 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C26 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C21 C20 C19 114.29(16) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 109.78(15) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 106.02(14) . . ?
C23 C22 C27 106.92(14) . . ?
C21 C22 C27 120.47(15) . . ?
C23 C22 H22A 107.6 . . ?
C21 C22 H22A 107.6 . . ?
C27 C22 H22A 107.6 . . ?
C26 C23 C24 107.62(16) . . ?
C26 C23 C22 124.24(16) . . ?
C24 C23 C22 127.49(15) . . ?
C25 C24 C23 106.29(15) . . ?
C25 C24 C28 137.68(16) . . ?
C23 C24 C28 114.53(14) . . ?
C24 C25 O2 108.87(15) . . ?
C24 C25 C18 136.79(16) . . ?
O2 C25 C18 114.31(15) . . ?
C23 C26 O2 110.11(15) . . ?
C23 C26 C19 126.73(17) . . ?
O2 C26 C19 122.53(16) . . ?
O1 C27 C6 106.60(13) . . ?
O1 C27 C29 101.10(13) . . ?
C6 C27 C29 114.18(14) . . ?
O1 C27 C22 104.50(13) . . ?
C6 C27 C22 115.97(15) . . ?
C29 C27 C22 112.61(14) . . ?
O1 C28 C12 106.64(13) . . ?
O1 C28 C24 105.88(13) . . ?
C12 C28 C24 118.34(14) . . ?
O1 C28 C34 101.16(13) . . ?
C12 C28 C34 118.79(14) . . ?
C24 C28 C34 104.07(13) . . ?
C34 C29 C30 120.64(17) . . ?
C34 C29 C27 109.46(14) . . ?
C30 C29 C27 129.88(17) . . ?
C31 C30 C29 118.62(19) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C32 C31 C30 120.74(18) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 120.82(19) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 118.33(18) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C33 C34 C29 120.85(16) . . ?
C33 C34 C28 131.47(16) . . ?
C29 C34 C28 107.43(15) . . ?
C02 C01 C03 102.3(11) . 3_676 ?
C02 C01 H01A 111.3 . . ?
C03 C01 H01A 111.3 3_676 . ?
C02 C01 H01B 111.3 . . ?
C03 C01 H01B 111.3 3_676 . ?
H01A C01 H01B 109.2 . . ?
C01 C02 C03 112.7(9) . . ?
C01 C02 H02A 109.1 . . ?
C03 C02 H02A 109.1 . . ?
C01 C02 H02B 109.1 . . ?
C03 C02 H02B 109.1 . . ?
H02A C02 H02B 107.8 . . ?
C02 C03 C01 95.7(8) . 3_676 ?
C02 C03 H03A 112.6 . . ?
C01 C03 H03A 112.6 3_676 . ?
C02 C03 H03B 112.6 . . ?
C01 C03 H03B 112.6 3_676 . ?
H03A C03 H03B 110.1 . . ?
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 C28 1.456(2) . ?
O1 C27 1.467(2) . ?
O2 C26 1.366(2) . ?
O2 C25 1.389(2) . ?
C1 C6 1.376(3) . ?
C1 C2 1.387(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.363(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(3) . ?
C5 H5A 0.9300 . ?
C6 C27 1.513(2) . ?
C7 C12 1.378(3) . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.369(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11A 0.9300 . ?
C12 C28 1.510(2) . ?
C13 C14 1.377(3) . ?
C13 C18 1.391(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.395(3) . ?
C17 H17A 0.9300 . ?
C18 C25 1.461(2) . ?
C19 C26 1.481(3) . ?
C19 C20 1.538(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.536(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.532(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.498(2) . ?
C22 C27 1.548(2) . ?
C22 H22A 0.9800 . ?
C23 C26 1.340(2) . ?
C23 C24 1.426(2) . ?
C24 C25 1.368(2) . ?
C24 C28 1.527(2) . ?
C27 C29 1.520(2) . ?
C28 C34 1.530(2) . ?
C29 C34 1.385(2) . ?
C29 C30 1.386(2) . ?
C30 C31 1.384(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.380(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.391(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.382(3) . ?
C33 H33A 0.9300 . ?
C01 C02 1.215(15) . ?
C01 C03 1.793(16) 3_676 ?
C01 H01A 0.9700 . ?
C01 H01B 0.9700 . ?
C02 C03 1.632(15) . ?
C02 H02A 0.9700 . ?
C02 H02B 0.9700 . ?
C03 C01 1.793(16) 3_676 ?
C03 H03A 0.9700 . ?
C03 H03B 0.9700 . ?
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 0.7(3) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C27 -178.75(17) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C27 178.4(2) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
C8 C7 C12 C28 -179.1(2) . . . . ?
C10 C11 C12 C7 1.4(3) . . . . ?
C10 C11 C12 C28 178.71(19) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C14 C13 C18 C17 2.5(3) . . . . ?
C14 C13 C18 C25 -178.24(19) . . . . ?
C16 C17 C18 C13 -2.4(3) . . . . ?
C16 C17 C18 C25 178.38(18) . . . . ?
C26 C19 C20 C21 -34.4(2) . . . . ?
C19 C20 C21 C22 62.9(2) . . . . ?
C20 C21 C22 C23 -54.84(19) . . . . ?
C20 C21 C22 C27 -176.19(16) . . . . ?
C21 C22 C23 C26 27.8(2) . . . . ?
C27 C22 C23 C26 157.55(17) . . . . ?
C21 C22 C23 C24 -141.79(17) . . . . ?
C27 C22 C23 C24 -12.1(2) . . . . ?
C26 C23 C24 C25 0.59(19) . . . . ?
C22 C23 C24 C25 171.61(16) . . . . ?
C26 C23 C24 C28 -167.94(15) . . . . ?
C22 C23 C24 C28 3.1(2) . . . . ?
C23 C24 C25 O2 1.07(18) . . . . ?
C28 C24 C25 O2 165.48(18) . . . . ?
C23 C24 C25 C18 -176.66(19) . . . . ?
C28 C24 C25 C18 -12.2(4) . . . . ?
C26 O2 C25 C24 -2.31(18) . . . . ?
C26 O2 C25 C18 175.98(14) . . . . ?
C13 C18 C25 C24 16.0(3) . . . . ?
C17 C18 C25 C24 -164.8(2) . . . . ?
C13 C18 C25 O2 -161.63(17) . . . . ?
C17 C18 C25 O2 17.6(2) . . . . ?
C24 C23 C26 O2 -2.1(2) . . . . ?
C22 C23 C26 O2 -173.46(15) . . . . ?
C24 C23 C26 C19 168.95(19) . . . . ?
C22 C23 C26 C19 -2.4(3) . . . . ?
C25 O2 C26 C23 2.73(19) . . . . ?
C25 O2 C26 C19 -168.75(17) . . . . ?
C20 C19 C26 C23 4.7(3) . . . . ?
C20 C19 C26 O2 174.73(17) . . . . ?
C28 O1 C27 C6 153.91(13) . . . . ?
C28 O1 C27 C29 34.30(15) . . . . ?
C28 O1 C27 C22 -82.79(15) . . . . ?
C1 C6 C27 O1 113.18(19) . . . . ?
C5 C6 C27 O1 -65.2(2) . . . . ?
C1 C6 C27 C29 -136.08(18) . . . . ?
C5 C6 C27 C29 45.5(2) . . . . ?
C1 C6 C27 C22 -2.7(2) . . . . ?
C5 C6 C27 C22 178.96(19) . . . . ?
C23 C22 C27 O1 47.29(16) . . . . ?
C21 C22 C27 O1 168.21(15) . . . . ?
C23 C22 C27 C6 164.31(14) . . . . ?
C21 C22 C27 C6 -74.8(2) . . . . ?
C23 C22 C27 C29 -61.56(17) . . . . ?
C21 C22 C27 C29 59.4(2) . . . . ?
C27 O1 C28 C12 -161.79(13) . . . . ?
C27 O1 C28 C24 71.33(15) . . . . ?
C27 O1 C28 C34 -36.95(15) . . . . ?
C7 C12 C28 O1 85.8(2) . . . . ?
C11 C12 C28 O1 -91.47(19) . . . . ?
C7 C12 C28 C24 -155.14(17) . . . . ?
C11 C12 C28 C24 27.6(2) . . . . ?
C7 C12 C28 C34 -27.5(2) . . . . ?
C11 C12 C28 C34 155.28(17) . . . . ?
C25 C24 C28 O1 166.45(19) . . . . ?
C23 C24 C28 O1 -30.02(18) . . . . ?
C25 C24 C28 C12 47.0(3) . . . . ?
C23 C24 C28 C12 -149.47(15) . . . . ?
C25 C24 C28 C34 -87.4(2) . . . . ?
C23 C24 C28 C34 76.17(17) . . . . ?
O1 C27 C29 C34 -17.74(17) . . . . ?
C6 C27 C29 C34 -131.77(16) . . . . ?
C22 C27 C29 C34 93.25(17) . . . . ?
O1 C27 C29 C30 163.65(18) . . . . ?
C6 C27 C29 C30 49.6(3) . . . . ?
C22 C27 C29 C30 -85.4(2) . . . . ?
C34 C29 C30 C31 0.3(3) . . . . ?
C27 C29 C30 C31 178.75(18) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C32 C33 C34 C28 -173.61(18) . . . . ?
C30 C29 C34 C33 -0.5(3) . . . . ?
C27 C29 C34 C33 -179.23(16) . . . . ?
C30 C29 C34 C28 174.36(16) . . . . ?
C27 C29 C34 C28 -4.40(19) . . . . ?
O1 C28 C34 C33 -160.97(18) . . . . ?
C12 C28 C34 C33 -44.8(3) . . . . ?
C24 C28 C34 C33 89.3(2) . . . . ?
O1 C28 C34 C29 24.96(17) . . . . ?
C12 C28 C34 C29 141.16(16) . . . . ?
C24 C28 C34 C29 -84.73(16) . . . . ?
C03 C01 C02 C03 -78.4(11) 3_676 . . . ?
C01 C02 C03 C01 74.2(13) . . . 3_676 ?
