#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:23:33 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/37/1553751.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_1553751
loop_
_publ_author_name
'Hirao, Yasukazu'
'Konishi, Akihito'
'Kubo, Takashi'
_publ_section_title
;
 Anthroxyl-based biradical: toward the construction of highly stable
 multi-spin systems
;
_journal_issue                   5
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              828
_journal_paper_doi               10.1039/C7QO00130D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C54 H48 O8'
_chemical_formula_weight         824.92
_chemical_name_common            10,10"-dioxyl-9,9':10',9"-teranthrylene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.926(3)
_cell_angle_beta                 95.287(4)
_cell_angle_gamma                111.000(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9558(13)
_cell_length_b                   9.4432(13)
_cell_length_c                   13.6247(18)
_cell_measurement_reflns_used    4784
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     1066.8(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 6.800
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku/Varimax Rapid/007HF'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical Absorption Correction   March 2001 T. Higashi
    Rigaku Corporation, Tokyo, Japan
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1935
_reflns_number_total             4852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qo00130d2.cif
_cod_data_source_block           An2-An
_cod_database_code               1553751
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9392(4) 0.2990(3) 0.38699(19) 0.0971(10) Uani 1 1 d . . . . .
C1 C 0.8554(4) 0.3328(4) 0.3205(2) 0.0617(9) Uani 1 1 d . . . . .
C2 C 0.7283(4) 0.2166(4) 0.2556(2) 0.0562(8) Uani 1 1 d . . . . .
C3 C 0.6906(5) 0.0623(4) 0.2690(3) 0.0744(11) Uani 1 1 d . . . . .
H1 H 0.749442 0.034489 0.320214 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5708(6) -0.0484(4) 0.2096(3) 0.0812(12) Uani 1 1 d . . . . .
H2 H 0.548101 -0.151476 0.219536 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4815(5) -0.0084(4) 0.1339(3) 0.0767(11) Uani 1 1 d . . . . .
H3 H 0.397862 -0.084848 0.093332 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5153(4) 0.1422(3) 0.1183(2) 0.0612(9) Uani 1 1 d . . . . .
H4 H 0.454191 0.167350 0.067057 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6399(4) 0.2593(3) 0.1780(2) 0.0485(8) Uani 1 1 d . . . . .
C8 C 0.6758(4) 0.4153(3) 0.1634(2) 0.0458(7) Uani 1 1 d . . . . .
C9 C 0.7964(4) 0.5312(3) 0.2276(2) 0.0478(7) Uani 1 1 d . . . . .
C10 C 0.8336(4) 0.6880(4) 0.2158(2) 0.0587(9) Uani 1 1 d . . . . .
H5 H 0.778337 0.717325 0.163434 0.070 Uiso 1 1 calc R U . . .
C11 C 0.9501(4) 0.7979(4) 0.2803(3) 0.0715(10) Uani 1 1 d . . . . .
H6 H 0.972534 0.901353 0.271695 0.086 Uiso 1 1 calc R U . . .
C12 C 1.0352(5) 0.7579(5) 0.3581(3) 0.0762(11) Uani 1 1 d . . . . .
H7 H 1.113776 0.833660 0.402140 0.091 Uiso 1 1 calc R U . . .
C13 C 1.0030(4) 0.6078(5) 0.3696(2) 0.0687(10) Uani 1 1 d . . . . .
H8 H 1.061973 0.581071 0.421293 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8853(4) 0.4927(4) 0.3069(2) 0.0545(8) Uani 1 1 d . . . . .
C15 C 0.5849(3) 0.4578(3) 0.0789(2) 0.0431(7) Uani 1 1 d . . . . .
C16 C 0.6351(3) 0.4610(3) -0.0156(2) 0.0429(7) Uani 1 1 d . . . . .
C17 C 0.7692(4) 0.4218(3) -0.0364(2) 0.0495(8) Uani 1 1 d . . . . .
H9 H 0.826215 0.392126 0.014861 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8164(4) 0.4263(4) -0.1275(2) 0.0567(8) Uani 1 1 d . . . . .
H10 H 0.905852 0.400461 -0.138631 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2675(4) 0.5304(4) 0.2073(2) 0.0584(9) Uani 1 1 d . . . . .
H11 H 0.233915 0.528034 0.270771 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3958(4) 0.4928(3) 0.1910(2) 0.0518(8) Uani 1 1 d . . . . .
H12 H 0.449698 0.463086 0.243856 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4521(3) 0.4969(3) 0.0957(2) 0.0433(7) Uani 1 1 d . . . . .
O2 O 0.1546(3) 0.0815(3) -0.0241(3) 0.0973(10) Uani 1 1 d . . . . .
C22 C 0.0873(11) 0.1303(11) 0.0576(10) 0.097(3) Uani 0.72(2) 1 d . . P A 1
H13 H 0.114082 0.087520 0.117799 0.116 Uiso 0.72(2) 1 calc R U P A 1
H14 H 0.132630 0.241565 0.069364 0.116 Uiso 0.72(2) 1 calc R U P A 1
C23 C 0.0819(14) -0.0797(12) -0.0345(10) 0.099(4) Uani 0.72(2) 1 d . . P A 1
H15 H 0.127069 -0.120402 -0.086992 0.118 Uiso 0.72(2) 1 calc R U P A 1
H16 H 0.107181 -0.119422 0.027385 0.118 Uiso 0.72(2) 1 calc R U P A 1
C24 C 0.2905(9) 0.2060(8) 0.3730(5) 0.100(3) Uani 0.704(9) 1 d . . P B 2
H17 H 0.223056 0.236326 0.324133 0.120 Uiso 0.704(9) 1 calc R U P B 2
H18 H 0.307816 0.116743 0.344057 0.120 Uiso 0.704(9) 1 calc R U P B 2
C25 C 0.2166(6) 0.1722(6) 0.4587(4) 0.1092(16) Uani 1 1 d . . . . .
H19 H 0.107160 0.150208 0.475845 0.131 Uiso 0.296(9) 1 calc R U P B 1
H20 H 0.210528 0.127277 0.391282 0.131 Uiso 0.296(9) 1 calc R U P B 1
H21 H 0.107903 0.095777 0.441686 0.131 Uiso 0.704(9) 1 calc R U P B 2
H22 H 0.206885 0.264263 0.489192 0.131 Uiso 0.704(9) 1 calc R U P B 2
O3 O 0.3045(5) 0.1169(4) 0.5262(3) 0.1286(13) Uani 1 1 d . . . . .
C26 C 0.4569(10) 0.2414(11) 0.5564(5) 0.119(3) Uani 0.704(9) 1 d . . P B 2
H23 H 0.436895 0.328714 0.586188 0.143 Uiso 0.704(9) 1 calc R U P B 2
H24 H 0.521598 0.209641 0.606257 0.143 Uiso 0.704(9) 1 calc R U P B 2
C27 C 0.5421(7) 0.2845(11) 0.4737(5) 0.167(3) Uani 1 1 d . . . . .
H25 H 0.650055 0.302454 0.455002 0.200 Uiso 0.296(9) 1 calc R U P B 1
H26 H 0.551992 0.336068 0.539602 0.200 Uiso 0.296(9) 1 calc R U P B 1
H27 H 0.562852 0.197591 0.444107 0.200 Uiso 0.704(9) 1 calc R U P B 2
H28 H 0.646007 0.366651 0.494845 0.200 Uiso 0.704(9) 1 calc R U P B 2
O4 O 0.4495(5) 0.3350(5) 0.4023(3) 0.1621(19) Uani 1 1 d . . . . .
C28 C 0.306(2) 0.3330(17) 0.467(2) 0.142(10) Uani 0.296(9) 1 d . . P B 1
H29 H 0.347239 0.373201 0.536284 0.171 Uiso 0.296(9) 1 calc R U P B 1
H30 H 0.242356 0.389439 0.438733 0.171 Uiso 0.296(9) 1 calc R U P B 1
C29 C 0.455(4) 0.133(3) 0.471(3) 0.217(18) Uani 0.296(9) 1 d . . P B 1
H31 H 0.519569 0.081297 0.504489 0.260 Uiso 0.296(9) 1 calc R U P B 1
H32 H 0.421135 0.088612 0.402738 0.260 Uiso 0.296(9) 1 calc R U P B 1
C30 C 0.038(3) 0.1561(18) -0.005(3) 0.094(9) Uani 0.28(2) 1 d . . P A 2
H33 H -0.038637 0.144181 -0.063612 0.112 Uiso 0.28(2) 1 calc R U P A 2
H34 H 0.093635 0.264690 0.016350 0.112 Uiso 0.28(2) 1 calc R U P A 2
C31 C 0.050(6) -0.062(3) -0.084(2) 0.157(18) Uani 0.28(2) 1 d . . P A 2
H35 H 0.113779 -0.112910 -0.116320 0.189 Uiso 0.28(2) 1 calc R U P A 2
H36 H -0.026427 -0.045665 -0.133911 0.189 Uiso 0.28(2) 1 calc R U P 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
_geom_angle_site_symmetry_3
O1 C1 C2 121.5(3) . .
O1 C1 C14 119.8(3) . .
C2 C1 C14 118.7(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 120.6(3) . .
C7 C2 C1 120.0(3) . .
C4 C3 C2 121.5(3) . .
C4 C3 H1 119.3 . .
C2 C3 H1 119.3 . .
C3 C4 C5 119.8(3) . .
C3 C4 H2 120.1 . .
C5 C4 H2 120.1 . .
C6 C5 C4 120.4(4) . .
C6 C5 H3 119.8 . .
C4 C5 H3 119.8 . .
C5 C6 C7 121.1(3) . .
C5 C6 H4 119.5 . .
C7 C6 H4 119.5 . .
C6 C7 C8 121.9(2) . .
C6 C7 C2 117.7(3) . .
C8 C7 C2 120.4(3) . .
C9 C8 C7 120.7(2) . .
C9 C8 C15 119.7(2) . .
C7 C8 C15 119.5(3) . .
C10 C9 C8 122.1(2) . .
C10 C9 C14 117.5(3) . .
C8 C9 C14 120.4(3) . .
C11 C10 C9 120.6(3) . .
C11 C10 H5 119.7 . .
C9 C10 H5 119.7 . .
C10 C11 C12 121.0(3) . .
C10 C11 H6 119.5 . .
C12 C11 H6 119.5 . .
C13 C12 C11 119.2(3) . .
C13 C12 H7 120.4 . .
C11 C12 H7 120.4 . .
C12 C13 C14 121.9(3) . .
C12 C13 H8 119.0 . .
C14 C13 H8 119.0 . .
C13 C14 C9 119.7(3) . .
C13 C14 C1 120.5(3) . .
C9 C14 C1 119.8(3) . .
C21 C15 C16 120.4(2) . .
C21 C15 C8 119.6(3) . .
C16 C15 C8 120.0(2) . .
C15 C16 C17 122.4(2) . .
C15 C16 C21 119.5(2) . 2_665
C17 C16 C21 118.1(3) . 2_665
C18 C17 C16 121.7(3) . .
C18 C17 H9 119.2 . .
C16 C17 H9 119.2 . .
C17 C18 C19 120.9(3) . 2_665
C17 C18 H10 119.5 . .
C19 C18 H10 119.5 2_665 .
C20 C19 C18 119.4(3) . 2_665
C20 C19 H11 120.3 . .
C18 C19 H11 120.3 2_665 .
C19 C20 C21 122.0(3) . .
C19 C20 H12 119.0 . .
C21 C20 H12 119.0 . .
C15 C21 C20 122.0(2) . .
C15 C21 C16 120.1(3) . 2_665
C20 C21 C16 117.9(3) . 2_665
C23 O2 C22 105.2(7) . .
C30 O2 C31 102(2) . .
C23 C22 O2 108.9(10) 2 .
C23 C22 H13 109.9 2 .
O2 C22 H13 109.9 . .
C23 C22 H14 109.9 2 .
O2 C22 H14 109.9 . .
H13 C22 H14 108.3 . .
C22 C23 O2 112.0(8) 2 .
C22 C23 H15 109.2 2 .
O2 C23 H15 109.2 . .
C22 C23 H16 109.2 2 .
O2 C23 H16 109.2 . .
H15 C23 H16 107.9 . .
C25 C24 O4 106.9(5) . .
C25 C24 H17 110.3 . .
O4 C24 H17 110.3 . .
C25 C24 H18 110.3 . .
O4 C24 H18 110.3 . .
H17 C24 H18 108.6 . .
C24 C25 O3 111.3(5) . .
O3 C25 C28 103.8(10) . .
O3 C25 H19 111.0 . .
C28 C25 H19 111.0 . .
O3 C25 H20 111.0 . .
C28 C25 H20 111.0 . .
H19 C25 H20 109.0 . .
C24 C25 H21 109.4 . .
O3 C25 H21 109.4 . .
C24 C25 H22 109.4 . .
O3 C25 H22 109.4 . .
H21 C25 H22 108.0 . .
C25 O3 C26 106.4(4) . .
C25 O3 C29 100.9(13) . .
C27 C26 O3 110.1(6) . .
C27 C26 H23 109.6 . .
O3 C26 H23 109.6 . .
C27 C26 H24 109.6 . .
O3 C26 H24 109.6 . .
H23 C26 H24 108.1 . .
C29 C27 O4 102.9(17) . .
C26 C27 O4 109.6(6) . .
C29 C27 H25 111.2 . .
O4 C27 H25 111.2 . .
C29 C27 H26 111.2 . .
O4 C27 H26 111.2 . .
H25 C27 H26 109.1 . .
C26 C27 H27 109.8 . .
O4 C27 H27 109.8 . .
C26 C27 H28 109.8 . .
O4 C27 H28 109.8 . .
H27 C27 H28 108.2 . .
C27 O4 C24 107.8(5) . .
C27 O4 C28 98.4(9) . .
C25 C28 O4 99.1(11) . .
C25 C28 H29 111.9 . .
O4 C28 H29 111.9 . .
C25 C28 H30 111.9 . .
O4 C28 H30 111.9 . .
H29 C28 H30 109.6 . .
C27 C29 O3 107.1(17) . .
C27 C29 H31 110.3 . .
O3 C29 H31 110.3 . .
C27 C29 H32 110.3 . .
O3 C29 H32 110.3 . .
H31 C29 H32 108.6 . .
O2 C30 C31 102(3) . 2
O2 C30 H33 111.4 . .
C31 C30 H33 111.4 2 .
O2 C30 H34 111.4 . .
C31 C30 H34 111.4 2 .
H33 C30 H34 109.3 . .
O2 C31 C30 98(2) . 2
O2 C31 H35 112.1 . .
C30 C31 H35 112.1 2 .
O2 C31 H36 112.1 . .
C30 C31 H36 112.1 2 .
H35 C31 H36 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.250(3) .
C1 C2 1.450(5) .
C1 C14 1.460(5) .
C2 C3 1.399(5) .
C2 C7 1.423(4) .
C3 C4 1.359(5) .
C3 H1 0.9400 .
C4 C5 1.397(5) .
C4 H2 0.9400 .
C5 C6 1.376(4) .
C5 H3 0.9400 .
C6 C7 1.409(4) .
C6 H4 0.9400 .
C7 C8 1.420(4) .
C8 C9 1.418(4) .
C8 C15 1.502(3) .
C9 C10 1.418(4) .
C9 C14 1.423(4) .
C10 C11 1.378(4) .
C10 H5 0.9400 .
C11 C12 1.395(5) .
C11 H6 0.9400 .
C12 C13 1.362(5) .
C12 H7 0.9400 .
C13 C14 1.393(5) .
C13 H8 0.9400 .
C15 C21 1.400(4) .
C15 C16 1.401(4) .
C16 C17 1.425(4) .
C16 C21 1.439(3) 2_665
C17 C18 1.345(4) .
C17 H9 0.9400 .
C18 C19 1.424(4) 2_665
C18 H10 0.9400 .
C19 C20 1.351(4) .
C19 H11 0.9400 .
C20 C21 1.433(4) .
C20 H12 0.9400 .
O2 C23 1.419(11) .
O2 C22 1.444(8) .
O2 C30 1.48(2) .
O2 C31 1.49(4) .
C22 C23 1.415(15) 2
C22 H13 0.9800 .
C22 H14 0.9800 .
C23 H15 0.9800 .
C23 H16 0.9800 .
C24 C25 1.389(8) .
C24 O4 1.508(7) .
C24 H17 0.9800 .
C24 H18 0.9800 .
C25 O3 1.396(5) .
C25 C28 1.433(15) .
C25 H19 0.9800 .
C25 H20 0.9800 .
C25 H21 0.9800 .
C25 H22 0.9800 .
O3 C26 1.453(8) .
O3 C29 1.56(3) .
C26 C27 1.415(9) .
C26 H23 0.9800 .
C26 H24 0.9800 .
C27 C29 1.36(3) .
C27 O4 1.430(6) .
C27 H25 0.9800 .
C27 H26 0.9800 .
C27 H27 0.9800 .
C27 H28 0.9800 .
O4 C28 1.622(19) .
C28 H29 0.9800 .
C28 H30 0.9800 .
C29 H31 0.9800 .
C29 H32 0.9800 .
C30 C31 1.63(4) 2
C30 H33 0.9800 .
C30 H34 0.9800 .
C31 H35 0.9800 .
C31 H36 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_4
O1 C1 C2 C3 3.1(5) . .
C14 C1 C2 C3 -177.0(3) . .
O1 C1 C2 C7 -177.3(3) . .
C14 C1 C2 C7 2.6(5) . .
C7 C2 C3 C4 -0.2(6) . .
C1 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 -0.6(6) . .
C3 C4 C5 C6 0.7(6) . .
C4 C5 C6 C7 0.0(6) . .
C5 C6 C7 C8 -179.6(3) . .
C5 C6 C7 C2 -0.8(5) . .
C3 C2 C7 C6 0.9(5) . .
C1 C2 C7 C6 -178.7(3) . .
C3 C2 C7 C8 179.7(3) . .
C1 C2 C7 C8 0.2(5) . .
C6 C7 C8 C9 176.8(3) . .
C2 C7 C8 C9 -2.1(4) . .
C6 C7 C8 C15 -3.2(5) . .
C2 C7 C8 C15 177.9(3) . .
C7 C8 C9 C10 -179.2(3) . .
C15 C8 C9 C10 0.8(4) . .
C7 C8 C9 C14 1.0(4) . .
C15 C8 C9 C14 -179.0(3) . .
C8 C9 C10 C11 179.1(3) . .
C14 C9 C10 C11 -1.1(5) . .
C9 C10 C11 C12 0.6(6) . .
C10 C11 C12 C13 0.6(6) . .
C11 C12 C13 C14 -1.2(6) . .
C12 C13 C14 C9 0.7(5) . .
C12 C13 C14 C1 179.1(3) . .
C10 C9 C14 C13 0.4(5) . .
C8 C9 C14 C13 -179.8(3) . .
C10 C9 C14 C1 -178.0(3) . .
C8 C9 C14 C1 1.8(5) . .
O1 C1 C14 C13 -2.0(5) . .
C2 C1 C14 C13 178.0(3) . .
O1 C1 C14 C9 176.4(3) . .
C2 C1 C14 C9 -3.6(5) . .
C9 C8 C15 C21 -83.3(4) . .
C7 C8 C15 C21 96.7(3) . .
C9 C8 C15 C16 95.4(3) . .
C7 C8 C15 C16 -84.6(4) . .
C21 C15 C16 C17 -179.9(3) . .
C8 C15 C16 C17 1.4(4) . .
C21 C15 C16 C21 -0.7(4) . 2_665
C8 C15 C16 C21 -179.5(2) . 2_665
C15 C16 C17 C18 -179.6(3) . .
C21 C16 C17 C18 1.2(4) 2_665 .
C16 C17 C18 C19 -0.5(5) . 2_665
C18 C19 C20 C21 0.8(5) 2_665 .
C16 C15 C21 C20 179.1(3) . .
C8 C15 C21 C20 -2.2(4) . .
C16 C15 C21 C16 0.7(4) . 2_665
C8 C15 C21 C16 179.5(2) . 2_665
C19 C20 C21 C15 -179.9(3) . .
C19 C20 C21 C16 -1.6(4) . 2_665
C23 O2 C22 C23 -59.7(15) . 2
C22 O2 C23 C22 61.8(17) . 2
O4 C24 C25 O3 -64.8(6) . .
C24 C25 O3 C26 65.3(7) . .
C28 C25 O3 C29 -72.3(17) . .
C25 O3 C26 C27 -61.7(9) . .
O3 C26 C27 O4 60.9(10) . .
C26 C27 O4 C24 -58.7(9) . .
C29 C27 O4 C28 75.4(17) . .
C25 C24 O4 C27 59.8(7) . .
O3 C25 C28 O4 78.4(13) . .
C27 O4 C28 C25 -76.8(13) . .
O4 C27 C29 O3 -74(2) . .
C25 O3 C29 C27 70(3) . .
C31 O2 C30 C31 78(3) . 2
C30 O2 C31 C30 -76(4) . 2
