#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507399.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_1507399
loop_
_publ_author_name
'Duong, Hieu M.'
'Bendikov, Michael'
'Steiger, Daniel'
'Zhang, Qichun'
'Sonmez, Gursel'
'Yamada, Jeffrey'
'Wudl, Fred'
_publ_section_title
;
 Efficient synthesis of a novel, twisted and stable, electroluminescent
 "twistacene".
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              4433
_journal_page_last               4436
_journal_paper_doi               10.1021/ol035751v
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C66 H38, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H54 O2'
_chemical_formula_weight         975.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.845(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.153(2)
_cell_length_b                   15.005(3)
_cell_length_c                   14.196(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2618.4(9)
_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      293(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  0.1525
_diffrn_reflns_av_sigmaI/netI    0.2298
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11706
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2848
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1543P)²+4.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.3759
_reflns_number_gt                1190
_reflns_number_total             3761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035751vsi20030911_055822.cif
_cod_data_source_block           wd500ms
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2618.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1507399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5832(7) 0.1742(6) 0.5640(7) 0.049(2) Uani 1 1 d . . .
C2 C 0.6084(7) 0.1985(6) 0.6636(7) 0.050(3) Uani 1 1 d . . .
C3 C 0.6257(7) 0.2924(7) 0.6998(8) 0.053(3) Uani 1 1 d . . .
C4 C 0.5861(8) 0.3656(7) 0.6353(8) 0.063(3) Uani 1 1 d . . .
H4 H 0.5465 0.3560 0.5674 0.075 Uiso 1 1 calc R . .
C5 C 0.6054(9) 0.4518(7) 0.6720(9) 0.070(3) Uani 1 1 d . . .
H5 H 0.5791 0.4992 0.6277 0.084 Uiso 1 1 calc R . .
C6 C 0.6610(9) 0.4690(7) 0.7699(10) 0.075(3) Uani 1 1 d . . .
H6 H 0.6756 0.5277 0.7917 0.090 Uiso 1 1 calc R . .
C7 C 0.6963(8) 0.4006(7) 0.8379(9) 0.064(3) Uani 1 1 d . . .
C8 C 0.6752(7) 0.3097(7) 0.8037(8) 0.053(3) Uani 1 1 d . . .
C9 C 0.7536(9) 0.4150(9) 0.9444(10) 0.087(4) Uani 1 1 d . . .
H9 H 0.7672 0.4731 0.9683 0.105 Uiso 1 1 calc R . .
C10 C 0.7882(9) 0.3468(9) 1.0105(9) 0.077(4) Uani 1 1 d . . .
H10 H 0.8267 0.3593 1.0780 0.092 Uiso 1 1 calc R . .
C11 C 0.7671(8) 0.2566(8) 0.9792(9) 0.066(3) Uani 1 1 d . . .
C12 C 0.8065(8) 0.1865(9) 1.0449(8) 0.072(3) Uani 1 1 d . . .
H12 H 0.8478 0.1984 1.1119 0.086 Uiso 1 1 calc R . .
C13 C 0.7865(8) 0.1006(8) 1.0140(8) 0.073(3) Uani 1 1 d . . .
H13 H 0.8147 0.0542 1.0592 0.088 Uiso 1 1 calc R . .
C14 C 0.7231(7) 0.0821(7) 0.9136(7) 0.062(3) Uani 1 1 d . . .
H14 H 0.7102 0.0231 0.8928 0.074 Uiso 1 1 calc R . .
C15 C 0.6787(8) 0.1501(7) 0.8439(7) 0.056(3) Uani 1 1 d . . .
C16 C 0.7062(7) 0.2391(7) 0.8754(8) 0.055(3) Uani 1 1 d . . .
C17 C 0.6130(7) 0.1305(6) 0.7367(7) 0.045(2) Uani 1 1 d . . .
C18 C 0.5598(7) 0.0505(6) 0.7066(6) 0.048(2) Uani 1 1 d . . .
C19 C 0.5245(7) 0.0265(6) 0.6018(7) 0.046(2) Uani 1 1 d . . .
C20 C 0.5470(7) 0.0853(6) 0.5318(7) 0.044(2) Uani 1 1 d . . .
C21 C 0.5276(7) -0.0073(6) 0.7757(7) 0.047(2) Uani 1 1 d . . .
C22 C 0.4556(8) 0.0245(7) 0.8175(7) 0.063(3) Uani 1 1 d . . .
H22 H 0.4297 0.0825 0.8034 0.076 Uiso 1 1 calc R . .
C23 C 0.4205(10) -0.0274(9) 0.8800(9) 0.080(3) Uani 1 1 d . . .
H23 H 0.3739 -0.0029 0.9093 0.096 Uiso 1 1 calc R . .
C24 C 0.4529(10) -0.1141(9) 0.8996(9) 0.083(4) Uani 1 1 d . . .
H24 H 0.4267 -0.1494 0.9398 0.099 Uiso 1 1 calc R . .
C25 C 0.5234(9) -0.1472(7) 0.8595(7) 0.071(3) Uani 1 1 d . . .
H25 H 0.5466 -0.2060 0.8733 0.085 Uiso 1 1 calc R . .
C26 C 0.5634(8) -0.0957(6) 0.7969(7) 0.058(3) Uani 1 1 d . . .
H26 H 0.6126 -0.1198 0.7703 0.070 Uiso 1 1 calc R . .
C27 C 0.5926(9) 0.2370(6) 0.4862(8) 0.056(3) Uani 1 1 d . . .
C28 C 0.5026(9) 0.2610(6) 0.4022(7) 0.061(3) Uani 1 1 d . . .
H28 H 0.4348 0.2367 0.3932 0.073 Uiso 1 1 calc R . .
C29 C 0.5134(13) 0.3211(8) 0.3318(9) 0.090(4) Uani 1 1 d . . .
H29 H 0.4527 0.3386 0.2774 0.107 Uiso 1 1 calc R . .
C30 C 0.6141(19) 0.3543(9) 0.3433(13) 0.114(6) Uani 1 1 d . . .
H30 H 0.6214 0.3933 0.2953 0.137 Uiso 1 1 calc R . .
C31 C 0.7038(15) 0.3311(9) 0.4238(13) 0.113(5) Uani 1 1 d . . .
H31 H 0.7717 0.3550 0.4321 0.136 Uiso 1 1 calc R . .
C32 C 0.6914(9) 0.2715(7) 0.4924(9) 0.072(3) Uani 1 1 d . . .
H32 H 0.7531 0.2536 0.5457 0.086 Uiso 1 1 calc R . .
C33 C 0.4747(7) -0.0563(6) 0.5670(7) 0.050(3) Uani 1 1 d . . .
H33 H 0.4556 -0.0927 0.6111 0.060 Uiso 1 1 calc R . .
O1A O 0.7015(16) 0.665(2) 0.1840(16) 0.25(3) Uiso 0.37(3) 1 d PDU A 1
C2A C 0.7063(19) 0.592(2) 0.1179(17) 0.108(16) Uiso 0.37(3) 1 d PDU A 1
H2A1 H 0.7738 0.5932 0.1049 0.050 Uiso 0.37(3) 1 calc PR A 1
H2A2 H 0.7009 0.5345 0.1481 0.050 Uiso 0.37(3) 1 calc PR A 1
O1B O 0.632(2) 0.5957(15) 0.1945(10) 0.248(15) Uiso 0.63(3) 1 d PDU A 2
C2B C 0.648(3) 0.5465(17) 0.1140(17) 0.26(2) Uiso 0.63(3) 1 d PDU A 2
H2A3 H 0.6049 0.4924 0.1001 0.050 Uiso 0.63(3) 1 calc PR A 2
H2A4 H 0.7241 0.5304 0.1320 0.050 Uiso 0.63(3) 1 calc PR A 2
C3A C 0.6139(15) 0.6051(12) 0.0255(10) 0.221(10) Uiso 1 1 d DU . .
H3A1 H 0.6382 0.6277 -0.0270 0.050 Uiso 0.37(3) 1 calc PR A 1
H3A2 H 0.5762 0.5491 0.0027 0.050 Uiso 0.37(3) 1 calc PR A 1
H3A3 H 0.6573 0.6356 -0.0073 0.050 Uiso 0.63(3) 1 d PR A 2
H3A4 H 0.5697 0.5604 -0.0204 0.050 Uiso 0.63(3) 1 d PR A 2
C4A C 0.5427(12) 0.6678(11) 0.0457(11) 0.214(9) Uiso 1 1 d DU A .
H4A1 H 0.4691 0.6444 0.0239 0.050 Uiso 1 1 calc R . .
H4A2 H 0.5419 0.7233 0.0104 0.050 Uiso 1 1 calc R . .
C5A C 0.5839(16) 0.6819(12) 0.1526(12) 0.242(11) Uiso 1 1 d DU . .
H5A1 H 0.5503 0.6411 0.1858 0.050 Uiso 0.37(3) 1 calc PR A 1
H5A2 H 0.5702 0.7426 0.1686 0.050 Uiso 0.37(3) 1 calc PR A 1
H5A3 H 0.5308 0.6993 0.1822 0.050 Uiso 0.63(3) 1 d PR A 2
H5A4 H 0.6397 0.7275 0.1667 0.050 Uiso 0.63(3) 1 d PR A 2
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
C2 C1 C20 120.2(9) .
C2 C1 C27 122.6(9) .
C20 C1 C27 117.2(8) .
C1 C2 C17 118.9(8) .
C1 C2 C3 123.7(9) .
C17 C2 C3 117.3(8) .
C4 C3 C8 117.6(9) .
C4 C3 C2 122.6(9) .
C8 C3 C2 119.5(9) .
C5 C4 C3 120.7(10) .
C5 C4 H4 119.7 .
C3 C4 H4 119.7 .
C6 C5 C4 121.8(11) .
C6 C5 H5 119.1 .
C4 C5 H5 119.1 .
C5 C6 C7 120.5(10) .
C5 C6 H6 119.8 .
C7 C6 H6 119.8 .
C6 C7 C8 119.7(10) .
C6 C7 C9 123.0(11) .
C8 C7 C9 117.3(11) .
C3 C8 C16 121.2(9) .
C3 C8 C7 119.3(10) .
C16 C8 C7 119.5(10) .
C10 C9 C7 122.3(11) .
C10 C9 H9 118.9 .
C7 C9 H9 118.9 .
C9 C10 C11 121.6(11) .
C9 C10 H10 119.2 .
C11 C10 H10 119.2 .
C12 C11 C10 122.1(11) .
C12 C11 C16 119.7(10) .
C10 C11 C16 118.2(12) .
C13 C12 C11 121.6(10) .
C13 C12 H12 119.2 .
C11 C12 H12 119.2 .
C12 C13 C14 119.6(11) .
C12 C13 H13 120.2 .
C14 C13 H13 120.2 .
C13 C14 C15 121.6(10) .
C13 C14 H14 119.2 .
C15 C14 H14 119.2 .
C14 C15 C16 118.0(9) .
C14 C15 C17 121.6(9) .
C16 C15 C17 120.0(9) .
C15 C16 C8 120.0(9) .
C15 C16 C11 119.1(10) .
C8 C16 C11 120.8(10) .
C18 C17 C2 120.4(8) .
C18 C17 C15 122.3(9) .
C2 C17 C15 117.2(8) .
C17 C18 C19 118.6(8) .
C17 C18 C21 122.6(8) .
C19 C18 C21 118.5(8) .
C33 C19 C20 118.9(8) .
C33 C19 C18 121.4(9) .
C20 C19 C18 119.5(8) .
C33 C20 C19 119.0(8) 3_656
C33 C20 C1 122.4(8) 3_656
C19 C20 C1 118.4(8) .
C22 C21 C26 117.9(9) .
C22 C21 C18 119.2(9) .
C26 C21 C18 122.8(9) .
C21 C22 C23 121.6(10) .
C21 C22 H22 119.2 .
C23 C22 H22 119.2 .
C24 C23 C22 121.2(12) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C25 C24 C23 118.5(12) .
C25 C24 H24 120.8 .
C23 C24 H24 120.7 .
C24 C25 C26 122.1(11) .
C24 C25 H25 119.0 .
C26 C25 H25 119.0 .
C21 C26 C25 118.7(10) .
C21 C26 H26 120.7 .
C25 C26 H26 120.7 .
C32 C27 C28 116.9(10) .
C32 C27 C1 121.1(10) .
C28 C27 C1 121.9(10) .
C29 C28 C27 120.6(11) .
C29 C28 H28 119.7 .
C27 C28 H28 119.7 .
C30 C29 C28 119.5(13) .
C30 C29 H29 120.2 .
C28 C29 H29 120.2 .
C31 C30 C29 121.2(14) .
C31 C30 H30 119.4 .
C29 C30 H30 119.4 .
C30 C31 C32 118.3(14) .
C30 C31 H31 120.8 .
C32 C31 H31 120.8 .
C27 C32 C31 123.3(13) .
C27 C32 H32 118.4 .
C31 C32 H32 118.4 .
C20 C33 C19 121.9(9) 3_656
C20 C33 H33 119.0 3_656
C19 C33 H33 119.0 .
C2A O1A C5A 102.5(8) .
C2A O1A H5A4 129.3 .
C3A C2A O1A 105.2(7) .
C3A C2A H2A1 110.4 .
O1A C2A H2A1 110.5 .
C3A C2A H2A2 110.9 .
O1A C2A H2A2 111.0 .
H2A1 C2A H2A2 108.8 .
C2B O1B C5A 107.1(6) .
O1B C2B C3A 106.6(6) .
O1B C2B H2A3 111.2 .
C3A C2B H2A3 111.0 .
O1B C2B H2A4 109.6 .
C3A C2B H2A4 109.8 .
H2A3 C2B H2A4 108.6 .
C4A C3A C2A 108.0(5) .
C4A C3A C2B 104.3(7) .
C4A C3A H3A1 110.1 .
C2A C3A H3A1 110.4 .
C2B C3A H3A1 141.6 .
C4A C3A H3A2 110.1 .
C2A C3A H3A2 109.9 .
H3A1 C3A H3A2 108.4 .
C4A C3A H3A3 109.0 .
C2A C3A H3A3 93.0 .
C2B C3A H3A3 129.7 .
H3A2 C3A H3A3 124.8 .
C4A C3A H3A4 108.1 .
C2A C3A H3A4 128.2 .
C2B C3A H3A4 95.1 .
H3A3 C3A H3A4 108.6 .
C3A C4A C5A 106.4(14) .
C3A C4A H4A1 110.5 .
C5A C4A H4A1 110.3 .
C3A C4A H4A2 110.5 .
C5A C4A H4A2 110.5 .
H4A1 C4A H4A2 108.6 .
C4A C5A O1A 104.8(7) .
C4A C5A O1B 104.1(7) .
C4A C5A H5A1 110.9 .
O1A C5A H5A1 110.9 .
C4A C5A H5A2 110.8 .
O1A C5A H5A2 110.6 .
H5A1 C5A H5A2 108.8 .
C4A C5A H5A3 116.0 .
O1B C5A H5A3 109.5 .
C4A C5A H5A4 107.2 .
O1B C5A H5A4 110.6 .
H5A3 C5A H5A4 109.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(11) .
C1 C20 1.435(11) .
C1 C27 1.491(12) .
C2 C17 1.441(12) .
C2 C3 1.489(12) .
C3 C4 1.406(12) .
C3 C8 1.409(12) .
C4 C5 1.384(13) .
C4 H4 0.9300 .
C5 C6 1.346(13) .
C5 H5 0.9300 .
C6 C7 1.371(14) .
C6 H6 0.9300 .
C7 C8 1.441(13) .
C7 C9 1.446(14) .
C8 C16 1.425(13) .
C9 C10 1.353(15) .
C9 H9 0.9300 .
C10 C11 1.421(14) .
C10 H10 0.9300 .
C11 C12 1.378(14) .
C11 C16 1.429(13) .
C12 C13 1.357(14) .
C12 H12 0.9300 .
C13 C14 1.399(13) .
C13 H13 0.9300 .
C14 C15 1.397(12) .
C14 H14 0.9300 .
C15 C16 1.413(13) .
C15 C17 1.487(12) .
C17 C18 1.379(12) .
C18 C19 1.439(11) .
C18 C21 1.480(12) .
C19 C33 1.410(11) .
C19 C20 1.435(11) .
C20 C33 1.397(11) 3_656
C21 C22 1.370(12) .
C21 C26 1.403(12) .
C22 C23 1.377(13) .
C22 H22 0.9300 .
C23 C24 1.367(14) .
C23 H23 0.9300 .
C24 C25 1.345(14) .
C24 H24 0.9300 .
C25 C26 1.413(12) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.373(13) .
C27 C28 1.396(12) .
C28 C29 1.389(14) .
C28 H28 0.9300 .
C29 C30 1.369(18) .
C29 H29 0.9300 .
C30 C31 1.364(19) .
C30 H30 0.9300 .
C31 C32 1.373(15) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C20 1.397(11) 3_656
C33 H33 0.9300 .
O1A C2A 1.462(10) .
O1A C5A 1.472(10) .
O1A H5A4 1.2091 .
C2A C3A 1.451(9) .
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
O1B C2B 1.439(9) .
O1B C5A 1.470(9) .
C2B C3A 1.467(9) .
C2B H2A3 0.9700 .
C2B H2A4 0.9700 .
C3A C4A 1.43(3) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C3A H3A3 0.9700 .
C3A H3A4 0.9700 .
C4A C5A 1.43(2) .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C5A H5A3 0.9700 .
C5A H5A4 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_4
C20 C1 C2 C17 8.9(13) .
C27 C1 C2 C17 -170.7(9) .
C20 C1 C2 C3 -167.8(8) .
C27 C1 C2 C3 12.7(14) .
C1 C2 C3 C4 20.4(14) .
C17 C2 C3 C4 -156.3(9) .
C1 C2 C3 C8 -165.4(9) .
C17 C2 C3 C8 17.9(13) .
C8 C3 C4 C5 6.5(14) .
C2 C3 C4 C5 -179.2(9) .
C3 C4 C5 C6 -0.9(16) .
C4 C5 C6 C7 -3.1(17) .
C5 C6 C7 C8 1.1(16) .
C5 C6 C7 C9 -178.2(10) .
C4 C3 C8 C16 172.7(8) .
C2 C3 C8 C16 -1.8(13) .
C4 C3 C8 C7 -8.3(13) .
C2 C3 C8 C7 177.2(8) .
C6 C7 C8 C3 4.7(14) .
C9 C7 C8 C3 -176.0(9) .
C6 C7 C8 C16 -176.3(9) .
C9 C7 C8 C16 3.0(13) .
C6 C7 C9 C10 -179.8(11) .
C8 C7 C9 C10 0.9(16) .
C7 C9 C10 C11 -2.0(18) .
C9 C10 C11 C12 176.7(11) .
C9 C10 C11 C16 -1.0(16) .
C10 C11 C12 C13 -179.5(10) .
C16 C11 C12 C13 -1.8(16) .
C11 C12 C13 C14 -0.9(17) .
C12 C13 C14 C15 -0.6(16) .
C13 C14 C15 C16 4.7(14) .
C13 C14 C15 C17 178.8(9) .
C14 C15 C16 C8 171.5(8) .
C17 C15 C16 C8 -2.7(13) .
C14 C15 C16 C11 -7.3(13) .
C17 C15 C16 C11 178.5(8) .
C3 C8 C16 C15 -5.8(14) .
C7 C8 C16 C15 175.2(9) .
C3 C8 C16 C11 173.0(8) .
C7 C8 C16 C11 -6.0(13) .
C12 C11 C16 C15 6.0(14) .
C10 C11 C16 C15 -176.2(10) .
C12 C11 C16 C8 -172.8(9) .
C10 C11 C16 C8 5.0(14) .
C1 C2 C17 C18 -21.4(13) .
C3 C2 C17 C18 155.5(8) .
C1 C2 C17 C15 157.4(8) .
C3 C2 C17 C15 -25.7(12) .
C14 C15 C17 C18 23.6(14) .
C16 C15 C17 C18 -162.4(9) .
C14 C15 C17 C2 -155.2(9) .
C16 C15 C17 C2 18.7(13) .
C2 C17 C18 C19 16.2(13) .
C15 C17 C18 C19 -162.7(8) .
C2 C17 C18 C21 -157.4(9) .
C15 C17 C18 C21 23.8(14) .
C17 C18 C19 C33 176.7(8) .
C21 C18 C19 C33 -9.4(13) .
C17 C18 C19 C20 1.0(12) .
C21 C18 C19 C20 174.9(8) .
C33 C19 C20 C33 -4.2(14) 3_656
C18 C19 C20 C33 171.7(8) 3_656
C33 C19 C20 C1 171.2(8) .
C18 C19 C20 C1 -13.0(12) .
C2 C1 C20 C33 -177.0(9) 3_656
C27 C1 C20 C33 2.6(13) 3_656
C2 C1 C20 C19 7.8(13) .
C27 C1 C20 C19 -172.6(8) .
C17 C18 C21 C22 61.8(13) .
C19 C18 C21 C22 -111.8(10) .
C17 C18 C21 C26 -121.4(10) .
C19 C18 C21 C26 65.0(12) .
C26 C21 C22 C23 1.2(15) .
C18 C21 C22 C23 178.1(9) .
C21 C22 C23 C24 -2.7(18) .
C22 C23 C24 C25 2.4(19) .
C23 C24 C25 C26 -0.9(18) .
C22 C21 C26 C25 0.3(14) .
C18 C21 C26 C25 -176.5(8) .
C24 C25 C26 C21 -0.4(16) .
C2 C1 C27 C32 63.6(13) .
C20 C1 C27 C32 -116.0(10) .
C2 C1 C27 C28 -118.7(11) .
C20 C1 C27 C28 61.7(12) .
C32 C27 C28 C29 -3.4(14) .
C1 C27 C28 C29 178.8(9) .
C27 C28 C29 C30 2.4(17) .
C28 C29 C30 C31 -1(2) .
C29 C30 C31 C32 2(2) .
C28 C27 C32 C31 3.7(16) .
C1 C27 C32 C31 -178.5(10) .
C30 C31 C32 C27 -3(2) .
C20 C19 C33 C20 4.3(14) 3_656
C18 C19 C33 C20 -171.4(8) 3_656
C5A O1A C2A C3A 31(3) .
C5A O1B C2B C3A 2(3) .
O1A C2A C3A C4A -15(3) .
O1A C2A C3A C2B -106(2) .
O1B C2B C3A C4A -22(3) .
O1B C2B C3A C2A 79(3) .
C2A C3A C4A C5A -8(2) .
C2B C3A C4A C5A 33.8(19) .
C3A C4A C5A O1A 27.8(18) .
C3A C4A C5A O1B -32.3(16) .
C2A O1A C5A C4A -36(2) .
C2A O1A C5A O1B 61.2(18) .
C2B O1B C5A C4A 18(3) .
C2B O1B C5A O1A -81(2) .
