#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213258
loop_
_publ_author_name
'Ohkita, Masakazu'
'Sano, Kieko'
'Dohba, Sotoyuki'
'Fujita, Yuko'
'Suzuki, Takanori'
'Tsuji, Takashi'
_publ_section_title
;
 A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene
 molecule that produces a Dewar benzene skeleton upon two successive
 Diels--Alder reactions with dienophiles
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1971
_journal_paper_doi               10.1039/b000569j
_journal_year                    2000
_chemical_formula_moiety         'C30 H26 O2 '
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4190(8)
_cell_length_b                   11.0908(5)
_cell_length_c                   17.519(2)
_cell_measurement_temperature    203
_cell_volume                     2218.7(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3346
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3346
_reflns_number_total             4285
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b000569jsup1.cif
_cod_data_source_block           sano_Dewar_pentacene_-70_d
_cod_original_formula_sum        'C30 H26 O2 '
_cod_database_code               7213258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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_calc_flag
O(1) O 0.32226(9) 0.42727(9) 0.29754(7) 0.0327(3) Uani 1.00 d
O(2) O 0.11617(9) 0.43148(9) 0.31385(7) 0.0383(3) Uani 1.00 d
C(1) C 0.3040(1) 0.2586(1) 0.38370(10) 0.0289(4) Uani 1.00 d
C(2) C 0.3119(1) 0.3290(1) 0.45870(9) 0.0289(4) Uani 1.00 d
C(3) C 0.3880(1) 0.3740(1) 0.51058(9) 0.0297(4) Uani 1.00 d
C(4) C 0.3399(1) 0.4250(1) 0.57845(10) 0.0319(4) Uani 1.00 d
C(5) C 0.4118(1) 0.4706(1) 0.6378(1) 0.0376(4) Uani 1.00 d
C(6) C 0.3650(2) 0.5169(2) 0.7029(1) 0.0452(5) Uani 1.00 d
C(7) C 0.2433(2) 0.5207(2) 0.7132(1) 0.0462(5) Uani 1.00 d
C(8) C 0.1708(2) 0.4782(1) 0.6579(1) 0.0409(4) Uani 1.00 d
C(9) C 0.2153(1) 0.4289(1) 0.58883(10) 0.0326(4) Uani 1.00 d
C(10) C 0.1392(1) 0.3823(1) 0.5321(1) 0.0341(4) Uani 1.00 d
C(11) C 0.1894(1) 0.3321(1) 0.46875(10) 0.0305(4) Uani 1.00 d
C(12) C 0.1638(1) 0.2621(1) 0.39515(10) 0.0306(4) Uani 1.00 d
C(13) C 0.1722(1) 0.1252(1) 0.40685(9) 0.0284(4) Uani 1.00 d
C(14) C 0.1082(1) 0.0249(1) 0.42132(9) 0.0288(4) Uani 1.00 d
C(15) C 0.1710(1) -0.0860(1) 0.42786(9) 0.0287(4) Uani 1.00 d
C(16) C 0.1134(1) -0.1947(1) 0.4454(1) 0.0376(4) Uani 1.00 d
C(17) C 0.1739(2) -0.3001(1) 0.4542(1) 0.0476(5) Uani 1.00 d
C(18) C 0.2949(2) -0.3028(1) 0.4443(1) 0.0460(5) Uani 1.00 d
C(19) C 0.3544(1) -0.2003(1) 0.4260(1) 0.0365(4) Uani 1.00 d
C(20) C 0.2959(1) -0.0883(1) 0.41859(9) 0.0297(4) Uani 1.00 d
C(21) C 0.3591(1) 0.0201(1) 0.40280(9) 0.0302(4) Uani 1.00 d
C(22) C 0.2951(1) 0.1226(1) 0.39731(9) 0.0295(4) Uani 1.00 d
C(23) C 0.3571(1) 0.3056(1) 0.31109(10) 0.0320(4) Uani 1.00 d
C(24) C 0.0854(1) 0.3112(1) 0.3339(1) 0.0381(4) Uani 1.00 d
C(25) C 0.2113(1) 0.4506(1) 0.2624(1) 0.0336(4) Uani 1.00 d
C(26) C 0.1966(2) 0.3833(2) 0.1868(1) 0.0445(5) Uani 1.00 d
C(27) C 0.2892(2) 0.4211(2) 0.1288(1) 0.0544(5) Uani 1.00 d
C(28) C 0.2899(2) 0.5565(2) 0.1171(1) 0.0589(6) Uani 1.00 d
C(29) C 0.3047(2) 0.6238(2) 0.1915(1) 0.0508(5) Uani 1.00 d
C(30) C 0.2110(2) 0.5860(1) 0.2487(1) 0.0430(5) Uani 1.00 d
H(1) H 0.4715 0.3725 0.5021 0.0357 Uiso 1.00 calc
H(2) H 0.4959 0.4684 0.6316 0.0467 Uiso 1.00 calc
H(3) H 0.4158 0.5467 0.7427 0.0552 Uiso 1.00 calc
H(4) H 0.2111 0.5537 0.7592 0.0554 Uiso 1.00 calc
H(5) H 0.0873 0.4802 0.6653 0.0499 Uiso 1.00 calc
H(6) H 0.0558 0.3859 0.5381 0.0404 Uiso 1.00 calc
H(7) H 0.0246 0.0282 0.4263 0.0369 Uiso 1.00 calc
H(8) H 0.0300 -0.1938 0.4516 0.0442 Uiso 1.00 calc
H(9) H 0.1323 -0.3721 0.4682 0.0542 Uiso 1.00 calc
H(10) H 0.3374 -0.3768 0.4515 0.0551 Uiso 1.00 calc
H(11) H 0.4373 -0.2043 0.4177 0.0453 Uiso 1.00 calc
H(12) H 0.4427 0.0203 0.3959 0.0349 Uiso 1.00 calc
H(13) H 0.3321 0.2563 0.2685 0.0398 Uiso 1.00 calc
H(14) H 0.4408 0.3011 0.3134 0.0398 Uiso 1.00 calc
H(15) H 0.0061 0.3087 0.3510 0.0483 Uiso 1.00 calc
H(16) H 0.0915 0.2603 0.2893 0.0483 Uiso 1.00 calc
H(17) H 0.2024 0.2984 0.1962 0.0535 Uiso 1.00 calc
H(18) H 0.1207 0.4001 0.1668 0.0535 Uiso 1.00 calc
H(19) H 0.3646 0.3971 0.1475 0.0680 Uiso 1.00 calc
H(20) H 0.2748 0.3816 0.0818 0.0680 Uiso 1.00 calc
H(21) H 0.3513 0.5781 0.0827 0.0701 Uiso 1.00 calc
H(22) H 0.2167 0.5803 0.0944 0.0701 Uiso 1.00 calc
H(23) H 0.3805 0.6047 0.2126 0.0598 Uiso 1.00 calc
H(24) H 0.3011 0.7083 0.1833 0.0598 Uiso 1.00 calc
H(25) H 0.1358 0.6094 0.2296 0.0533 Uiso 1.00 calc
H(26) H 0.2234 0.6263 0.2964 0.0533 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(23) O(1) C(25) 119.3(2) 1_555 1_555 yes
C(24) O(2) C(25) 118.8(2) 1_555 1_555 yes
C(2) C(1) C(12) 86.5(2) 1_555 1_555 yes
C(2) C(1) C(22) 111.9(2) 1_555 1_555 yes
C(2) C(1) C(23) 121.7(2) 1_555 1_555 yes
C(12) C(1) C(22) 86.5(1) 1_555 1_555 yes
C(12) C(1) C(23) 119.8(2) 1_555 1_555 yes
C(22) C(1) C(23) 120.0(2) 1_555 1_555 yes
C(1) C(2) C(3) 143.3(2) 1_555 1_555 yes
C(1) C(2) C(11) 93.5(2) 1_555 1_555 yes
C(3) C(2) C(11) 123.0(2) 1_555 1_555 yes
C(2) C(3) C(4) 117.3(2) 1_555 1_555 yes
C(3) C(4) C(5) 122.0(2) 1_555 1_555 yes
C(3) C(4) C(9) 120.0(2) 1_555 1_555 yes
C(5) C(4) C(9) 118.0(2) 1_555 1_555 yes
C(4) C(5) C(6) 121.4(2) 1_555 1_555 yes
C(5) C(6) C(7) 120.7(2) 1_555 1_555 yes
C(6) C(7) C(8) 120.1(2) 1_555 1_555 yes
C(7) C(8) C(9) 121.5(2) 1_555 1_555 yes
C(4) C(9) C(8) 118.3(2) 1_555 1_555 yes
C(4) C(9) C(10) 120.5(2) 1_555 1_555 yes
C(8) C(9) C(10) 121.2(2) 1_555 1_555 yes
C(9) C(10) C(11) 117.5(2) 1_555 1_555 yes
C(2) C(11) C(10) 121.8(2) 1_555 1_555 yes
C(2) C(11) C(12) 94.1(2) 1_555 1_555 yes
C(10) C(11) C(12) 144.0(2) 1_555 1_555 yes
C(1) C(12) C(11) 85.9(2) 1_555 1_555 yes
C(1) C(12) C(13) 86.0(1) 1_555 1_555 yes
C(1) C(12) C(24) 120.8(2) 1_555 1_555 yes
C(11) C(12) C(13) 112.1(2) 1_555 1_555 yes
C(11) C(12) C(24) 122.1(2) 1_555 1_555 yes
C(13) C(12) C(24) 119.5(2) 1_555 1_555 yes
C(12) C(13) C(14) 143.5(2) 1_555 1_555 yes
C(12) C(13) C(22) 93.8(2) 1_555 1_555 yes
C(14) C(13) C(22) 122.7(2) 1_555 1_555 yes
C(13) C(14) C(15) 116.8(2) 1_555 1_555 yes
C(14) C(15) C(16) 121.3(2) 1_555 1_555 yes
C(14) C(15) C(20) 120.4(2) 1_555 1_555 yes
C(16) C(15) C(20) 118.3(2) 1_555 1_555 yes
C(15) C(16) C(17) 121.4(2) 1_555 1_555 yes
C(16) C(17) C(18) 120.4(2) 1_555 1_555 yes
C(17) C(18) C(19) 120.4(2) 1_555 1_555 yes
C(18) C(19) C(20) 121.2(2) 1_555 1_555 yes
C(15) C(20) C(19) 118.3(2) 1_555 1_555 yes
C(15) C(20) C(21) 120.5(2) 1_555 1_555 yes
C(19) C(20) C(21) 121.1(2) 1_555 1_555 yes
C(20) C(21) C(22) 116.6(2) 1_555 1_555 yes
C(1) C(22) C(13) 93.7(2) 1_555 1_555 yes
C(1) C(22) C(21) 143.4(2) 1_555 1_555 yes
C(13) C(22) C(21) 122.9(2) 1_555 1_555 yes
O(1) C(23) C(1) 110.9(2) 1_555 1_555 yes
O(2) C(24) C(12) 111.7(2) 1_555 1_555 yes
O(1) C(25) O(2) 112.0(2) 1_555 1_555 yes
O(1) C(25) C(26) 112.4(2) 1_555 1_555 yes
O(1) C(25) C(30) 104.4(2) 1_555 1_555 yes
O(2) C(25) C(26) 113.0(2) 1_555 1_555 yes
O(2) C(25) C(30) 104.1(2) 1_555 1_555 yes
C(26) C(25) C(30) 110.2(2) 1_555 1_555 yes
C(25) C(26) C(27) 111.5(2) 1_555 1_555 yes
C(26) C(27) C(28) 111.5(2) 1_555 1_555 yes
C(27) C(28) C(29) 112.0(2) 1_555 1_555 yes
C(28) C(29) C(30) 110.6(2) 1_555 1_555 yes
C(25) C(30) C(29) 111.9(2) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(23) 1.427(2) yes
O(1) C(25) 1.432(3) yes
O(2) C(24) 1.424(3) yes
O(2) C(25) 1.428(3) yes
C(1) C(2) 1.531(3) yes
C(1) C(12) 1.614(3) yes
C(1) C(22) 1.530(3) yes
C(1) C(23) 1.503(3) yes
C(2) C(3) 1.353(3) yes
C(2) C(11) 1.411(3) yes
C(3) C(4) 1.427(3) yes
C(4) C(5) 1.418(3) yes
C(4) C(9) 1.436(3) yes
C(5) C(6) 1.361(4) yes
C(6) C(7) 1.401(4) yes
C(7) C(8) 1.360(4) yes
C(8) C(9) 1.421(3) yes
C(9) C(10) 1.417(3) yes
C(10) C(11) 1.368(3) yes
C(11) C(12) 1.533(3) yes
C(12) C(13) 1.535(3) yes
C(12) C(24) 1.500(3) yes
C(13) C(14) 1.355(3) yes
C(13) C(22) 1.414(3) yes
C(14) C(15) 1.428(3) yes
C(15) C(16) 1.408(3) yes
C(15) C(20) 1.436(3) yes
C(16) C(17) 1.367(3) yes
C(17) C(18) 1.392(4) yes
C(18) C(19) 1.363(3) yes
C(19) C(20) 1.416(3) yes
C(20) C(21) 1.429(3) yes
C(21) C(22) 1.355(3) yes
C(25) C(26) 1.529(4) yes
C(25) C(30) 1.521(3) yes
C(26) C(27) 1.526(4) yes
C(27) C(28) 1.515(4) yes
C(28) C(29) 1.512(4) yes
C(29) C(30) 1.525(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(5) 3.433(3) 3_666
O(2) C(8) 3.462(3) 3_566
C(6) C(21) 3.526(3) 4_555
C(10) C(16) 3.579(3) 3_556
C(15) C(28) 3.597(4) 4_555
C(20) C(28) 3.496(4) 4_555
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
O(1) C(23) C(1) C(2) -50.0(3) 1_555 1_555 1_555 1_555 yes
O(1) C(23) C(1) C(12) 55.8(2) 1_555 1_555 1_555 1_555 yes
O(1) C(23) C(1) C(22) 160.2(2) 1_555 1_555 1_555 1_555 yes
O(1) C(25) O(2) C(24) -73.0(2) 1_555 1_555 1_555 1_555 yes
O(1) C(25) C(26) C(27) -61.0(3) 1_555 1_555 1_555 1_555 yes
O(1) C(25) C(30) C(29) 64.9(3) 1_555 1_555 1_555 1_555 yes
O(2) C(24) C(12) C(1) -56.4(3) 1_555 1_555 1_555 1_555 yes
O(2) C(24) C(12) C(11) 49.6(3) 1_555 1_555 1_555 1_555 yes
O(2) C(24) C(12) C(13) -160.5(2) 1_555 1_555 1_555 1_555 yes
O(2) C(25) O(1) C(23) 74.5(2) 1_555 1_555 1_555 1_555 yes
O(2) C(25) C(26) C(27) 171.0(2) 1_555 1_555 1_555 1_555 yes
O(2) C(25) C(30) C(29) -177.5(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -173.2(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(11) C(10) 177.0(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(11) C(12) 0.0(2) 1_555 1_555 1_555 1_555 yes
C(1) C(12) C(11) C(2) 0.0(2) 1_555 1_555 1_555 1_555 yes
C(1) C(12) C(11) C(10) -175.7(3) 1_555 1_555 1_555 1_555 yes
C(1) C(12) C(13) C(14) 180.0(3) 1_555 1_555 1_555 1_555 yes
C(1) C(12) C(13) C(22) 0.4(2) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(13) C(12) -0.4(2) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(13) C(14) 179.9(2) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(21) C(20) 179.1(3) 1_555 1_555 1_555 1_555 yes
C(1) C(23) O(1) C(25) -82.6(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(12) C(11) 0.0(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(12) C(13) -112.6(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(12) C(24) 125.2(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(22) C(13) 85.2(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(22) C(21) -93.8(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 177.6(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(9) -1.1(3) 1_555 1_555 1_555 1_555 yes
C(2) C(11) C(10) C(9) -1.7(3) 1_555 1_555 1_555 1_555 yes
C(2) C(11) C(12) C(13) 84.0(2) 1_555 1_555 1_555 1_555 yes
C(2) C(11) C(12) C(24) -124.1(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(12) 175.0(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(22) 90.2(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(23) -61.8(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(11) C(10) 0.6(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(11) C(12) -176.4(2) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -178.7(2) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(9) C(8) 178.8(2) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(9) C(10) 0.1(3) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(2) C(11) 0.8(3) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 0.0(4) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(8) C(7) -0.1(3) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(10) C(11) 1.3(3) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(8) 0.0(3) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(10) -178.7(2) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -0.1(4) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(9) 0.0(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) 0.2(4) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 178.6(2) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -177.4(2) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) 173.4(3) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) -91.7(3) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(24) 60.2(4) 1_555 1_555 1_555 1_555 yes
C(11) C(2) C(1) C(12) 0.0(2) 1_555 1_555 1_555 1_555 yes
C(11) C(2) C(1) C(22) -84.7(2) 1_555 1_555 1_555 1_555 yes
C(11) C(2) C(1) C(23) 123.3(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(1) C(22) 112.2(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(1) C(23) -124.9(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 96.1(4) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(22) -83.5(2) 1_555 1_555 1_555 1_555 yes
C(12) C(1) C(22) C(13) 0.4(2) 1_555 1_555 1_555 1_555 yes
C(12) C(1) C(22) C(21) -178.6(3) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) -178.6(3) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(22) C(21) 178.9(2) 1_555 1_555 1_555 1_555 yes
C(12) C(24) O(2) C(25) 81.1(3) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(1) C(22) -0.4(2) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(1) C(23) 122.5(2) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) 177.8(2) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(20) -0.5(3) 1_555 1_555 1_555 1_555 yes
C(13) C(22) C(1) C(23) -122.3(2) 1_555 1_555 1_555 1_555 yes
C(13) C(22) C(21) C(20) 0.3(3) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(12) C(24) -56.7(4) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(22) C(21) -0.9(4) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) -177.8(2) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(20) C(19) 179.6(2) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(20) C(21) 0.1(3) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(22) 0.9(3) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) -1.3(4) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(19) C(18) -2.4(4) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(21) C(22) 0.0(3) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(19) 1.3(3) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(21) -178.3(2) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) 0.3(5) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) C(20) 0.5(4) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) 1.6(4) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) 177.2(2) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) -179.5(2) 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(1) C(23) 58.7(4) 1_555 1_555 1_555 1_555 yes
C(22) C(1) C(12) C(24) -122.5(2) 1_555 1_555 1_555 1_555 yes
C(22) C(13) C(12) C(24) 123.7(2) 1_555 1_555 1_555 1_555 yes
C(23) O(1) C(25) C(26) -54.1(2) 1_555 1_555 1_555 1_555 yes
C(23) O(1) C(25) C(30) -173.5(2) 1_555 1_555 1_555 1_555 yes
C(23) C(1) C(12) C(24) 0.3(3) 1_555 1_555 1_555 1_555 yes
C(24) O(2) C(25) C(26) 55.2(3) 1_555 1_555 1_555 1_555 yes
C(24) O(2) C(25) C(30) 174.8(2) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) -54.6(3) 1_555 1_555 1_555 1_555 yes
C(25) C(30) C(29) C(28) 56.2(3) 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) -56.0(3) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) 54.7(3) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(30) 54.9(3) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -55.1(3) 1_555 1_555 1_555 1_555 yes
