#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:57:42 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203438.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_7203438
loop_
_publ_author_name
'Rosamilia, Anthony E.'
'Giarrusso, Marilena A.'
'Scott, Janet L.'
'Strauss, Christopher R.'
_publ_section_title
;
 A direct, efficient synthesis of unsymmetrically substituted
 bis(arylidene)alkanones
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              1042
_journal_paper_doi               10.1039/b606042k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C24 H26 04'
_chemical_formula_sum            'C24 H26 O4'
_chemical_formula_weight         378.45
_chemical_name_common
;(E,E)-2-(4-Ethoxy-3-methoxybenzylidene)-6-(4-
methoxybenzylidene)cyclohexanone
;
_chemical_name_systematic
;
(E,E)-2-(4-Ethoxy-3-methoxybenzylidene)-6-(4-methoxybenzylidene)cyclohexanone
;
_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                82.2720(10)
_cell_angle_beta                 88.4670(10)
_cell_angle_gamma                75.7150(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2190(3)
_cell_length_b                   12.8515(3)
_cell_length_c                   14.1651(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1961.17(9)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex CCD'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            112188
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9788
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0450
_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)+(0.0532P)²+0.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                8758
_reflns_number_total             11417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606042k.cif.txt
_cod_data_source_block           1n
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203438
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
C1A C 0.92904(16) 1.16572(13) -0.80513(11) 0.0379(4) Uani 1 1 d . . .
H1A1 H 0.9067 1.2091 -0.7526 0.057 Uiso 1 1 calc R . .
H1A2 H 0.9253 1.2140 -0.8653 0.057 Uiso 1 1 calc R . .
H1A3 H 1.0128 1.1200 -0.7949 0.057 Uiso 1 1 calc R . .
O2A O 0.84509(10) 1.09882(8) -0.80887(7) 0.0296(2) Uani 1 1 d . . .
C3A C 0.83531(12) 1.02862(10) -0.72916(9) 0.0213(2) Uani 1 1 d . . .
C4A C 0.90771(12) 1.01263(10) -0.64804(9) 0.0224(3) Uani 1 1 d . . .
H4A H 0.9696 1.0510 -0.6453 0.027 Uiso 1 1 calc R . .
C5A C 0.74742(12) 0.96923(10) -0.73347(9) 0.0219(3) Uani 1 1 d . . .
H5A H 0.7015 0.9769 -0.7904 0.026 Uiso 1 1 calc R . .
C6A C 0.88842(11) 0.93981(10) -0.57096(9) 0.0196(2) Uani 1 1 d . . .
H6A H 0.9402 0.9269 -0.5165 0.024 Uiso 1 1 calc R . .
C7A C 0.72689(11) 0.89927(10) -0.65524(9) 0.0202(2) Uani 1 1 d . . .
H7A H 0.6656 0.8604 -0.6586 0.024 Uiso 1 1 calc R . .
C8A C 0.79526(11) 0.88474(9) -0.57083(9) 0.0172(2) Uani 1 1 d . . .
C9A C 0.77517(11) 0.81871(9) -0.48222(8) 0.0168(2) Uani 1 1 d . . .
H9A H 0.8463 0.7869 -0.4439 0.020 Uiso 1 1 calc R . .
C10A C 0.66962(10) 0.79669(9) -0.44727(8) 0.0159(2) Uani 1 1 d . . .
C11A C 0.54478(11) 0.83765(10) -0.49425(9) 0.0188(2) Uani 1 1 d . . .
H11A H 0.5326 0.7863 -0.5371 0.023 Uiso 1 1 calc R . .
H11B H 0.5400 0.9086 -0.5331 0.023 Uiso 1 1 calc R . .
C12A C 0.44395(11) 0.84970(9) -0.41937(9) 0.0191(2) Uani 1 1 d . . .
H12C H 0.4572 0.8996 -0.3754 0.023 Uiso 1 1 calc R . .
H12D H 0.3629 0.8810 -0.4508 0.023 Uiso 1 1 calc R . .
C13A C 0.44531(10) 0.73970(9) -0.36353(9) 0.0182(2) Uani 1 1 d . . .
H13A H 0.3820 0.7488 -0.3132 0.022 Uiso 1 1 calc R . .
H13B H 0.4244 0.6924 -0.4068 0.022 Uiso 1 1 calc R . .
C14A C 0.56955(10) 0.68619(9) -0.31827(8) 0.0154(2) Uani 1 1 d . . .
C15A C 0.67755(10) 0.73079(9) -0.35088(8) 0.0159(2) Uani 1 1 d . . .
O16A O 0.76970(8) 0.71273(7) -0.30062(6) 0.02224(19) Uani 1 1 d . . .
C17A C 0.59483(10) 0.59884(9) -0.25116(8) 0.0161(2) Uani 1 1 d . . .
H17A H 0.6770 0.5796 -0.2278 0.019 Uiso 1 1 calc R . .
C18A C 0.51845(10) 0.52845(9) -0.20796(8) 0.0157(2) Uani 1 1 d . . .
C19A C 0.40565(11) 0.52308(10) -0.24352(9) 0.0185(2) Uani 1 1 d . . .
H19A H 0.3703 0.5716 -0.2978 0.022 Uiso 1 1 calc R . .
C20A C 0.56673(10) 0.45703(9) -0.12580(8) 0.0161(2) Uani 1 1 d . . .
H20A H 0.6441 0.4587 -0.1012 0.019 Uiso 1 1 calc R . .
C21A C 0.34425(11) 0.44751(10) -0.20053(9) 0.0195(2) Uani 1 1 d . . .
H21A H 0.2688 0.4435 -0.2268 0.023 Uiso 1 1 calc R . .
C22A C 0.50421(10) 0.38479(9) -0.08042(8) 0.0154(2) Uani 1 1 d . . .
O23A O 0.54282(8) 0.31433(7) -0.00046(6) 0.02027(18) Uani 1 1 d . . .
C24A C 0.65619(11) 0.31759(10) 0.04154(9) 0.0197(2) Uani 1 1 d . . .
H24A H 0.7228 0.3018 -0.0045 0.030 Uiso 1 1 calc R . .
H24B H 0.6741 0.2635 0.0983 0.030 Uiso 1 1 calc R . .
H24C H 0.6494 0.3898 0.0596 0.030 Uiso 1 1 calc R . .
C25A C 0.39245(11) 0.37817(9) -0.11969(9) 0.0171(2) Uani 1 1 d . . .
O26A O 0.34202(8) 0.29975(7) -0.07280(6) 0.02010(18) Uani 1 1 d . . .
C27A C 0.24551(12) 0.27112(11) -0.12047(10) 0.0249(3) Uani 1 1 d . . .
H27C H 0.2741 0.2482 -0.1829 0.030 Uiso 1 1 calc R . .
H27D H 0.1730 0.3336 -0.1310 0.030 Uiso 1 1 calc R . .
C28A C 0.21325(14) 0.17915(12) -0.05597(11) 0.0338(3) Uani 1 1 d . . .
H28D H 0.2871 0.1198 -0.0430 0.051 Uiso 1 1 calc R . .
H28E H 0.1510 0.1534 -0.0870 0.051 Uiso 1 1 calc R . .
H28F H 0.1807 0.2043 0.0041 0.051 Uiso 1 1 calc R . .
C1B C 0.53421(15) 0.88386(12) -0.12106(11) 0.0352(3) Uani 1 1 d . . .
H1B1 H 0.4957 0.8687 -0.1773 0.053 Uiso 1 1 calc R . .
H1B2 H 0.4923 0.8602 -0.0635 0.053 Uiso 1 1 calc R . .
H1B3 H 0.6211 0.8447 -0.1179 0.053 Uiso 1 1 calc R . .
O2B O 0.52468(10) 0.99772(8) -0.12749(7) 0.0303(2) Uani 1 1 d . . .
C3B C 0.58423(12) 1.04351(10) -0.20021(9) 0.0221(3) Uani 1 1 d . . .
C4B C 0.57200(12) 1.15474(10) -0.20324(10) 0.0233(3) Uani 1 1 d . . .
H4B H 0.5241 1.1924 -0.1564 0.028 Uiso 1 1 calc R . .
C5B C 0.65563(13) 0.98820(10) -0.26755(9) 0.0244(3) Uani 1 1 d . . .
H5B H 0.6660 0.9123 -0.2657 0.029 Uiso 1 1 calc R . .
C6B C 0.62842(12) 1.21053(10) -0.27325(9) 0.0209(2) Uani 1 1 d . . .
H6B H 0.6191 1.2861 -0.2739 0.025 Uiso 1 1 calc R . .
C7B C 0.71178(12) 1.04530(10) -0.33778(9) 0.0218(3) Uani 1 1 d . . .
H7B H 0.7606 1.0069 -0.3838 0.026 Uiso 1 1 calc R . .
C8B C 0.69966(11) 1.15720(9) -0.34378(9) 0.0180(2) Uani 1 1 d . . .
C9B C 0.76611(11) 1.20549(10) -0.42070(9) 0.0180(2) Uani 1 1 d . . .
H9B H 0.8206 1.1538 -0.4537 0.022 Uiso 1 1 calc R . .
C10B C 0.76552(10) 1.30893(9) -0.45423(8) 0.0168(2) Uani 1 1 d . . .
C11B C 0.68642(11) 1.40879(10) -0.41895(9) 0.0200(2) Uani 1 1 d . . .
H11C H 0.7268 1.4246 -0.3631 0.024 Uiso 1 1 calc R . .
H11D H 0.6062 1.3948 -0.3981 0.024 Uiso 1 1 calc R . .
C12B C 0.66464(11) 1.50699(10) -0.49541(9) 0.0191(2) Uani 1 1 d . . .
H12A H 0.6181 1.4938 -0.5491 0.023 Uiso 1 1 calc R . .
H12B H 0.6145 1.5710 -0.4688 0.023 Uiso 1 1 calc R . .
C13B C 0.78554(11) 1.53002(10) -0.53181(9) 0.0198(2) Uani 1 1 d . . .
H13C H 0.7685 1.5931 -0.5823 0.024 Uiso 1 1 calc R . .
H13D H 0.8291 1.5487 -0.4791 0.024 Uiso 1 1 calc R . .
C14B C 0.86684(11) 1.43368(9) -0.57116(9) 0.0173(2) Uani 1 1 d . . .
C15B C 0.85262(11) 1.32245(10) -0.53454(9) 0.0177(2) Uani 1 1 d . . .
O16B O 0.91204(9) 1.24321(7) -0.56982(7) 0.0261(2) Uani 1 1 d . . .
C17B C 0.95130(11) 1.43768(10) -0.64014(9) 0.0185(2) Uani 1 1 d . . .
H17B H 0.9947 1.3687 -0.6555 0.022 Uiso 1 1 calc R . .
C18B C 0.98825(10) 1.52880(10) -0.69562(9) 0.0177(2) Uani 1 1 d . . .
C19B C 0.97474(11) 1.63213(10) -0.66976(9) 0.0193(2) Uani 1 1 d . . .
H19B H 0.9386 1.6481 -0.6103 0.023 Uiso 1 1 calc R . .
C20B C 1.04374(10) 1.50787(10) -0.78389(9) 0.0183(2) Uani 1 1 d . . .
H20B H 1.0564 1.4373 -0.8017 0.022 Uiso 1 1 calc R . .
C21B C 1.01370(11) 1.71223(10) -0.73032(9) 0.0185(2) Uani 1 1 d . . .
H21B H 1.0044 1.7820 -0.7114 0.022 Uiso 1 1 calc R . .
C22B C 1.07992(10) 1.58674(10) -0.84475(9) 0.0178(2) Uani 1 1 d . . .
O23B O 1.12901(8) 1.57263(7) -0.93280(7) 0.0241(2) Uani 1 1 d . . .
C24B C 1.15493(13) 1.46577(11) -0.95911(10) 0.0276(3) Uani 1 1 d . . .
H24D H 1.2141 1.4164 -0.9138 0.041 Uiso 1 1 calc R . .
H24E H 1.1897 1.4664 -1.0233 0.041 Uiso 1 1 calc R . .
H24F H 1.0787 1.4413 -0.9582 0.041 Uiso 1 1 calc R . .
C25B C 1.06588(10) 1.69108(10) -0.81777(9) 0.0174(2) Uani 1 1 d . . .
O26B O 1.10547(8) 1.76324(7) -0.88262(6) 0.02140(19) Uani 1 1 d . . .
C27B C 1.09225(12) 1.87094(10) -0.86008(9) 0.0215(2) Uani 1 1 d . . .
H27A H 1.1339 1.8690 -0.7989 0.026 Uiso 1 1 calc R . .
H27B H 1.0042 1.9076 -0.8546 0.026 Uiso 1 1 calc R . .
C28B C 1.15054(15) 1.92979(12) -0.94017(11) 0.0316(3) Uani 1 1 d . . .
H28A H 1.2383 1.8943 -0.9431 0.047 Uiso 1 1 calc R . .
H28B H 1.1406 2.0051 -0.9291 0.047 Uiso 1 1 calc R . .
H28C H 1.1107 1.9283 -1.0005 0.047 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
C3A O2A C1A 117.41(11) . . ?
O2A C3A C4A 124.29(12) . . ?
O2A C3A C5A 115.80(11) . . ?
C4A C3A C5A 119.90(11) . . ?
C3A C4A C6A 119.10(11) . . ?
C7A C5A C3A 120.29(12) . . ?
C4A C6A C8A 122.19(12) . . ?
C5A C7A C8A 121.02(11) . . ?
C6A C8A C7A 117.28(11) . . ?
C6A C8A C9A 117.40(11) . . ?
C7A C8A C9A 125.31(11) . . ?
C10A C9A C8A 129.08(11) . . ?
C9A C10A C15A 116.43(10) . . ?
C9A C10A C11A 125.65(11) . . ?
C15A C10A C11A 117.83(10) . . ?
C10A C11A C12A 110.40(10) . . ?
C13A C12A C11A 109.91(10) . . ?
C14A C13A C12A 111.61(9) . . ?
C17A C14A C15A 115.31(10) . . ?
C17A C14A C13A 126.07(10) . . ?
C15A C14A C13A 118.61(10) . . ?
O16A C15A C10A 121.27(10) . . ?
O16A C15A C14A 120.96(10) . . ?
C10A C15A C14A 117.76(10) . . ?
C14A C17A C18A 131.48(11) . . ?
C19A C18A C20A 118.06(10) . . ?
C19A C18A C17A 125.46(11) . . ?
C20A C18A C17A 116.41(10) . . ?
C21A C19A C18A 120.85(11) . . ?
C22A C20A C18A 121.52(10) . . ?
C25A C21A C19A 120.46(10) . . ?
O23A C22A C20A 125.50(10) . . ?
O23A C22A C25A 115.14(10) . . ?
C20A C22A C25A 119.32(10) . . ?
C22A O23A C24A 117.13(9) . . ?
O26A C25A C21A 125.63(10) . . ?
O26A C25A C22A 114.68(10) . . ?
C21A C25A C22A 119.68(10) . . ?
C25A O26A C27A 117.52(9) . . ?
O26A C27A C28A 106.12(11) . . ?
C3B O2B C1B 117.57(11) . . ?
O2B C3B C5B 125.11(11) . . ?
O2B C3B C4B 115.28(12) . . ?
C5B C3B C4B 119.59(11) . . ?
C6B C4B C3B 120.89(12) . . ?
C3B C5B C7B 118.97(11) . . ?
C4B C6B C8B 120.96(11) . . ?
C5B C7B C8B 122.85(12) . . ?
C7B C8B C6B 116.72(11) . . ?
C7B C8B C9B 116.47(11) . . ?
C6B C8B C9B 126.78(11) . . ?
C10B C9B C8B 132.79(11) . . ?
C9B C10B C15B 115.11(11) . . ?
C9B C10B C11B 126.19(11) . . ?
C15B C10B C11B 118.70(10) . . ?
C10B C11B C12B 112.05(10) . . ?
C13B C12B C11B 111.23(10) . . ?
C14B C13B C12B 111.50(10) . . ?
C17B C14B C15B 115.17(11) . . ?
C17B C14B C13B 125.75(11) . . ?
C15B C14B C13B 119.04(10) . . ?
O16B C15B C14B 120.32(11) . . ?
O16B C15B C10B 120.48(11) . . ?
C14B C15B C10B 119.20(10) . . ?
C14B C17B C18B 131.69(11) . . ?
C19B C18B C20B 117.88(11) . . ?
C19B C18B C17B 126.76(11) . . ?
C20B C18B C17B 115.36(11) . . ?
C18B C19B C21B 120.74(11) . . ?
C22B C20B C18B 121.77(11) . . ?
C25B C21B C19B 120.72(11) . . ?
O23B C22B C20B 124.39(11) . . ?
O23B C22B C25B 115.80(10) . . ?
C20B C22B C25B 119.81(11) . . ?
C22B O23B C24B 117.39(10) . . ?
O26B C25B C21B 125.62(11) . . ?
O26B C25B C22B 115.34(10) . . ?
C21B C25B C22B 119.04(11) . . ?
C25B O26B C27B 118.07(9) . . ?
O26B C27B C28B 106.57(10) . . ?
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
C1A O2A 1.4296(18) . ?
O2A C3A 1.3672(15) . ?
C3A C4A 1.3879(18) . ?
C3A C5A 1.3949(18) . ?
C4A C6A 1.3882(17) . ?
C5A C7A 1.3819(18) . ?
C6A C8A 1.3992(16) . ?
C7A C8A 1.4040(17) . ?
C8A C9A 1.4626(16) . ?
C9A C10A 1.3505(16) . ?
C10A C15A 1.4993(16) . ?
C10A C11A 1.5078(16) . ?
C11A C12A 1.5238(17) . ?
C12A C13A 1.5211(16) . ?
C13A C14A 1.5109(16) . ?
C14A C17A 1.3470(16) . ?
C14A C15A 1.5005(15) . ?
C15A O16A 1.2272(14) . ?
C17A C18A 1.4604(15) . ?
C18A C19A 1.3952(16) . ?
C18A C20A 1.4112(16) . ?
C19A C21A 1.3918(16) . ?
C20A C22A 1.3798(15) . ?
C21A C25A 1.3852(17) . ?
C22A O23A 1.3591(14) . ?
C22A C25A 1.4111(15) . ?
O23A C24A 1.4307(14) . ?
C25A O26A 1.3633(13) . ?
O26A C27A 1.4374(14) . ?
C27A C28A 1.5051(18) . ?
C1B O2B 1.4312(17) . ?
O2B C3B 1.3594(15) . ?
C3B C5B 1.3847(19) . ?
C3B C4B 1.3968(17) . ?
C4B C6B 1.3775(17) . ?
C5B C7B 1.3868(18) . ?
C6B C8B 1.4063(18) . ?
C7B C8B 1.4018(17) . ?
C8B C9B 1.4598(17) . ?
C9B C10B 1.3486(16) . ?
C10B C15B 1.5001(16) . ?
C10B C11B 1.5070(17) . ?
C11B C12B 1.5231(17) . ?
C12B C13B 1.5208(17) . ?
C13B C14B 1.5089(17) . ?
C14B C17B 1.3477(17) . ?
C14B C15B 1.4988(16) . ?
C15B O16B 1.2310(15) . ?
C17B C18B 1.4613(16) . ?
C18B C19B 1.3960(17) . ?
C18B C20B 1.4105(17) . ?
C19B C21B 1.3968(17) . ?
C20B C22B 1.3728(17) . ?
C21B C25B 1.3872(17) . ?
C22B O23B 1.3662(15) . ?
C22B C25B 1.4140(17) . ?
O23B C24B 1.4298(16) . ?
C25B O26B 1.3615(14) . ?
O26B C27B 1.4333(14) . ?
C27B C28B 1.5034(18) . ?
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
C1A O2A C3A C4A -4.96(19) . . . . ?
C1A O2A C3A C5A 176.41(12) . . . . ?
O2A C3A C4A C6A 179.35(12) . . . . ?
C5A C3A C4A C6A -2.08(19) . . . . ?
O2A C3A C5A C7A -177.39(11) . . . . ?
C4A C3A C5A C7A 3.91(19) . . . . ?
C3A C4A C6A C8A -2.40(19) . . . . ?
C3A C5A C7A C8A -1.31(19) . . . . ?
C4A C6A C8A C7A 4.88(18) . . . . ?
C4A C6A C8A C9A -173.77(11) . . . . ?
C5A C7A C8A C6A -2.98(18) . . . . ?
C5A C7A C8A C9A 175.55(12) . . . . ?
C6A C8A C9A C10A 148.41(13) . . . . ?
C7A C8A C9A C10A -30.1(2) . . . . ?
C8A C9A C10A C15A -176.62(11) . . . . ?
C8A C9A C10A C11A -0.2(2) . . . . ?
C9A C10A C11A C12A -150.03(12) . . . . ?
C15A C10A C11A C12A 26.35(14) . . . . ?
C10A C11A C12A C13A -62.89(13) . . . . ?
C11A C12A C13A C14A 56.49(13) . . . . ?
C12A C13A C14A C17A 167.27(11) . . . . ?
C12A C13A C14A C15A -14.18(15) . . . . ?
C9A C10A C15A O16A 11.07(17) . . . . ?
C11A C10A C15A O16A -165.65(11) . . . . ?
C9A C10A C15A C14A -168.10(10) . . . . ?
C11A C10A C15A C14A 15.18(15) . . . . ?
C17A C14A C15A O16A -22.27(16) . . . . ?
C13A C14A C15A O16A 159.03(11) . . . . ?
C17A C14A C15A C10A 156.91(10) . . . . ?
C13A C14A C15A C10A -21.80(15) . . . . ?
C15A C14A C17A C18A -174.31(11) . . . . ?
C13A C14A C17A C18A 4.3(2) . . . . ?
C14A C17A C18A C19A 15.4(2) . . . . ?
C14A C17A C18A C20A -167.58(12) . . . . ?
C20A C18A C19A C21A -1.64(18) . . . . ?
C17A C18A C19A C21A 175.36(12) . . . . ?
C19A C18A C20A C22A -1.00(18) . . . . ?
C17A C18A C20A C22A -178.27(11) . . . . ?
C18A C19A C21A C25A 1.94(19) . . . . ?
C18A C20A C22A O23A -179.05(11) . . . . ?
C18A C20A C22A C25A 3.28(18) . . . . ?
C20A C22A O23A C24A 1.84(17) . . . . ?
C25A C22A O23A C24A 179.60(10) . . . . ?
C19A C21A C25A O26A -178.56(12) . . . . ?
C19A C21A C25A C22A 0.39(18) . . . . ?
O23A C22A C25A O26A -1.80(15) . . . . ?
C20A C22A C25A O26A 176.10(11) . . . . ?
O23A C22A C25A C21A 179.14(11) . . . . ?
C20A C22A C25A C21A -2.96(18) . . . . ?
C21A C25A O26A C27A 13.34(18) . . . . ?
C22A C25A O26A C27A -165.66(11) . . . . ?
C25A O26A C27A C28A 176.49(11) . . . . ?
C1B O2B C3B C5B -1.42(19) . . . . ?
C1B O2B C3B C4B 180.00(12) . . . . ?
O2B C3B C4B C6B 179.71(12) . . . . ?
C5B C3B C4B C6B 1.1(2) . . . . ?
O2B C3B C5B C7B -179.66(12) . . . . ?
C4B C3B C5B C7B -1.15(19) . . . . ?
C3B C4B C6B C8B 0.2(2) . . . . ?
C3B C5B C7B C8B 0.1(2) . . . . ?
C5B C7B C8B C6B 1.09(18) . . . . ?
C5B C7B C8B C9B 178.93(12) . . . . ?
C4B C6B C8B C7B -1.19(18) . . . . ?
C4B C6B C8B C9B -178.77(12) . . . . ?
C7B C8B C9B C10B 171.53(13) . . . . ?
C6B C8B C9B C10B -10.9(2) . . . . ?
C8B C9B C10B C15B 178.38(12) . . . . ?
C8B C9B C10B C11B -2.0(2) . . . . ?
C9B C10B C11B C12B -154.36(12) . . . . ?
C15B C10B C11B C12B 25.29(15) . . . . ?
C10B C11B C12B C13B -57.39(13) . . . . ?
C11B C12B C13B C14B 57.70(14) . . . . ?
C12B C13B C14B C17B 151.55(12) . . . . ?
C12B C13B C14B C15B -26.31(15) . . . . ?
C17B C14B C15B O16B -2.87(17) . . . . ?
C13B C14B C15B O16B 175.22(11) . . . . ?
C17B C14B C15B C10B 176.91(10) . . . . ?
C13B C14B C15B C10B -5.00(16) . . . . ?
C9B C10B C15B O16B 5.02(17) . . . . ?
C11B C10B C15B O16B -174.67(11) . . . . ?
C9B C10B C15B C14B -174.76(10) . . . . ?
C11B C10B C15B C14B 5.55(16) . . . . ?
C15B C14B C17B C18B 177.33(12) . . . . ?
C13B C14B C17B C18B -0.6(2) . . . . ?
C14B C17B C18B C19B 23.5(2) . . . . ?
C14B C17B C18B C20B -156.93(13) . . . . ?
C20B C18B C19B C21B 0.81(17) . . . . ?
C17B C18B C19B C21B -179.59(11) . . . . ?
C19B C18B C20B C22B -2.23(17) . . . . ?
C17B C18B C20B C22B 178.13(11) . . . . ?
C18B C19B C21B C25B 0.46(18) . . . . ?
C18B C20B C22B O23B -176.96(11) . . . . ?
C18B C20B C22B C25B 2.33(18) . . . . ?
C20B C22B O23B C24B -6.20(17) . . . . ?
C25B C22B O23B C24B 174.49(11) . . . . ?
C19B C21B C25B O26B 179.13(11) . . . . ?
C19B C21B C25B C22B -0.39(17) . . . . ?
O23B C22B C25B O26B -1.20(15) . . . . ?
C20B C22B C25B O26B 179.45(10) . . . . ?
O23B C22B C25B C21B 178.36(10) . . . . ?
C20B C22B C25B C21B -0.99(17) . . . . ?
C21B C25B O26B C27B -0.36(17) . . . . ?
C22B C25B O26B C27B 179.17(10) . . . . ?
C25B O26B C27B C28B 176.28(11) . . . . ?
