#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/30/2223005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2223005
loop_
_publ_author_name
'Jiang, Wen-Sheng'
'Sun, Di'
'Xie, Su-Yuan'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 4H-Cyclopenta[def]phenanthren-4-one
;
_journal_coeditor_code           BX2227
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2105
_journal_paper_doi               10.1107/S1600536809030633
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H8 O1'
_chemical_formula_moiety         'C15 H8 O1'
_chemical_formula_sum            'C15 H8 O'
_chemical_formula_weight         204.1
_chemical_name_systematic
;
4H-cyclopenta[def]phenanthren-4-one
;
_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                100.588(5)
_cell_angle_beta                 101.065(5)
_cell_angle_gamma                91.824(5)
_cell_formula_units_Z            8
_cell_length_a                   7.7884(5)
_cell_length_b                   15.1558(8)
_cell_length_c                   17.0236(10)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6430
_cell_measurement_theta_min      2.4730
_cell_volume                     1933.8(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       ω
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4205
_reflns_number_total             6739
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2227.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15 H8 O1'
_cod_database_code               2223005
_cod_database_fobs_code          2223005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8063(4) 0.33098(18) 0.03517(17) 0.0399(7) Uani d . 1 . .
C C2 0.9978(3) 0.36444(17) 0.05461(16) 0.0367(7) Uani d . 1 . .
C C3 1.0372(3) 0.37987(16) -0.01840(16) 0.0348(6) Uani d . 1 . .
C C4 0.8892(3) 0.35928(16) -0.08247(16) 0.0340(6) Uani d . 1 . .
C C5 0.7456(4) 0.32899(17) -0.05450(16) 0.0356(6) Uani d . 1 . .
C C6 0.5917(4) 0.30514(18) -0.11001(17) 0.0408(7) Uani d . 1 . .
H H6A 0.4922 0.2844 -0.0943 0.049 Uiso calc R 1 . .
C C7 0.5879(4) 0.31286(19) -0.19101(17) 0.0450(8) Uani d . 1 . .
H H7A 0.4833 0.2974 -0.2288 0.054 Uiso calc R 1 . .
C C8 0.7328(4) 0.34248(18) -0.21725(17) 0.0446(7) Uani d . 1 . .
H H8A 0.7241 0.3466 -0.2717 0.053 Uiso calc R 1 . .
C C9 0.8934(4) 0.36642(17) -0.16181(16) 0.0377(7) Uani d . 1 . .
C C10 1.0617(4) 0.39708(19) -0.17468(18) 0.0473(8) Uani d . 1 . .
H H10A 1.0728 0.4031 -0.2269 0.057 Uiso calc R 1 . .
C C11 1.2049(4) 0.41741(19) -0.11228(18) 0.0468(8) Uani d . 1 . .
H H11A 1.3102 0.4372 -0.1236 0.056 Uiso calc R 1 . .
C C12 1.1994(4) 0.40946(17) -0.02998(17) 0.0392(7) Uani d . 1 . .
C C13 1.3329(4) 0.42358(18) 0.04128(19) 0.0472(8) Uani d . 1 . .
H H13A 1.4461 0.4426 0.0388 0.057 Uiso calc R 1 . .
C C14 1.2970(4) 0.40944(19) 0.11378(19) 0.0491(8) Uani d . 1 . .
H H14A 1.3873 0.4202 0.1596 0.059 Uiso calc R 1 . .
C C15 1.1294(4) 0.37934(19) 0.12227(17) 0.0463(8) Uani d . 1 . .
H H15A 1.1093 0.3699 0.1723 0.056 Uiso calc R 1 . .
C C16 0.6568(4) 0.5839(3) 0.4052(2) 0.0694(10) Uani d U 1 . .
C C17 0.6797(4) 0.5821(2) 0.4937(2) 0.0525(8) Uani d U 1 . .
C C18 0.7531(3) 0.50091(18) 0.50378(18) 0.0410(7) Uani d . 1 . .
C C19 0.7789(3) 0.45052(19) 0.42931(16) 0.0388(7) Uani d . 1 . .
C C20 0.7242(4) 0.4942(3) 0.3652(2) 0.0632(11) Uani d . 1 . .
C C21 0.7356(5) 0.4504(3) 0.2896(2) 0.0766(12) Uani d U 1 . .
H H21A 0.6995 0.4765 0.2444 0.092 Uiso calc R 1 . .
C C22 0.8009(5) 0.3669(3) 0.2807(2) 0.0779(12) Uani d U 1 . .
H H22A 0.8062 0.3375 0.2283 0.093 Uiso calc R 1 . .
C C23 0.8598(4) 0.3236(2) 0.3453(2) 0.0635(10) Uani d . 1 . .
H H23A 0.9054 0.2675 0.3364 0.076 Uiso calc R 1 . .
C C24 0.8480(4) 0.3675(2) 0.42488(17) 0.0424(7) Uani d . 1 . .
C C25 0.8946(4) 0.3359(2) 0.49970(18) 0.0471(8) Uani d . 1 . .
H H25A 0.9442 0.2808 0.4990 0.057 Uiso calc R 1 . .
C C26 0.8696(4) 0.38269(18) 0.57053(18) 0.0438(7) Uani d . 1 . .
H H26A 0.9007 0.3591 0.6176 0.053 Uiso calc R 1 . .
C C27 0.7939(3) 0.47103(18) 0.57593(17) 0.0384(7) Uani d . 1 . .
C C28 0.7557(4) 0.52866(19) 0.64403(19) 0.0503(8) Uani d . 1 . .
H H28A 0.7793 0.5124 0.6949 0.060 Uiso calc R 1 . .
C C29 0.6842(4) 0.6086(2) 0.6360(2) 0.0628(10) Uani d . 1 . .
H H29A 0.6600 0.6452 0.6822 0.075 Uiso calc R 1 . .
C C30 0.6458(4) 0.6379(2) 0.5620(3) 0.0669(11) Uani d . 1 . .
H H30A 0.5990 0.6931 0.5587 0.080 Uiso calc R 1 . .
C C31 -0.1975(3) 0.08775(17) 0.10259(15) 0.0332(6) Uani d . 1 . .
C C32 -0.0113(3) 0.11963(16) 0.14630(15) 0.0316(6) Uani d . 1 . .
C C33 0.0789(3) 0.13636(15) 0.08627(14) 0.0292(6) Uani d . 1 . .
C C34 -0.0332(3) 0.11806(15) 0.00853(15) 0.0285(6) Uani d . 1 . .
C C35 -0.2014(3) 0.08791(16) 0.01345(15) 0.0302(6) Uani d . 1 . .
C C36 -0.3248(3) 0.06629(17) -0.05763(15) 0.0342(6) Uani d . 1 . .
H H36A -0.4383 0.0453 -0.0576 0.041 Uiso calc R 1 . .
C C37 -0.2745(4) 0.07684(17) -0.13048(16) 0.0375(7) Uani d . 1 . .
H H37A -0.3575 0.0626 -0.1789 0.045 Uiso calc R 1 . .
C C38 -0.1079(4) 0.10733(17) -0.13356(15) 0.0374(7) Uani d . 1 . .
H H38A -0.0813 0.1137 -0.1833 0.045 Uiso calc R 1 . .
C C39 0.0232(3) 0.12901(16) -0.06143(15) 0.0315(6) Uani d . 1 . .
C C40 0.2048(4) 0.16059(17) -0.04878(17) 0.0391(7) Uani d . 1 . .
H H40A 0.2498 0.1699 -0.0936 0.047 Uiso calc R 1 . .
C C41 0.3131(4) 0.17747(18) 0.02610(17) 0.0399(7) Uani d . 1 . .
H H41A 0.4295 0.1973 0.0306 0.048 Uiso calc R 1 . .
C C42 0.2528(3) 0.16546(16) 0.09839(16) 0.0335(6) Uani d . 1 . .
C C43 0.3441(4) 0.17931(17) 0.18063(16) 0.0390(7) Uani d . 1 . .
H H43A 0.4622 0.1991 0.1941 0.047 Uiso calc R 1 . .
C C44 0.2574(4) 0.16333(17) 0.24065(17) 0.0406(7) Uani d . 1 . .
H H44A 0.3200 0.1729 0.2942 0.049 Uiso calc R 1 . .
C C45 0.0794(4) 0.13330(17) 0.22509(16) 0.0388(7) Uani d . 1 . .
H H45A 0.0251 0.1231 0.2670 0.047 Uiso calc R 1 . .
C C46 0.8208(3) -0.10522(18) 0.52660(16) 0.0344(6) Uani d . 1 . .
C C47 0.7622(3) -0.01303(17) 0.55685(15) 0.0320(6) Uani d . 1 . .
C C48 0.7321(3) 0.02944(17) 0.48979(15) 0.0304(6) Uani d . 1 . .
C C49 0.7657(3) -0.02706(17) 0.41971(15) 0.0309(6) Uani d . 1 . .
C C50 0.8189(3) -0.10950(17) 0.43687(15) 0.0319(6) Uani d . 1 . .
C C51 0.8496(4) -0.17342(18) 0.37382(16) 0.0388(7) Uani d . 1 . .
H H51A 0.8842 -0.2297 0.3823 0.047 Uiso calc R 1 . .
C C52 0.8269(4) -0.15119(19) 0.29552(16) 0.0409(7) Uani d . 1 . .
H H52A 0.8489 -0.1939 0.2525 0.049 Uiso calc R 1 . .
C C53 0.7739(3) -0.06923(19) 0.28018(16) 0.0386(7) Uani d . 1 . .
H H53A 0.7601 -0.0576 0.2276 0.046 Uiso calc R 1 . .
C C54 0.7405(3) -0.00288(17) 0.34402(15) 0.0328(6) Uani d . 1 . .
C C55 0.6794(4) 0.08598(18) 0.34298(17) 0.0399(7) Uani d . 1 . .
H H55A 0.6614 0.1068 0.2941 0.048 Uiso calc R 1 . .
C C56 0.6472(4) 0.14037(18) 0.41073(17) 0.0394(7) Uani d . 1 . .
H H56A 0.6086 0.1971 0.4065 0.047 Uiso calc R 1 . .
C C57 0.6706(3) 0.11364(17) 0.48878(16) 0.0341(6) Uani d . 1 . .
C C58 0.6382(3) 0.15905(18) 0.56446(17) 0.0403(7) Uani d . 1 . .
H H58A 0.5969 0.2163 0.5688 0.048 Uiso calc R 1 . .
C C59 0.6678(4) 0.11875(18) 0.63199(17) 0.0424(7) Uani d . 1 . .
H H59A 0.6461 0.1500 0.6811 0.051 Uiso calc R 1 . .
C C60 0.7296(3) 0.03219(18) 0.62916(16) 0.0378(7) Uani d . 1 . .
H H60A 0.7478 0.0064 0.6753 0.045 Uiso calc R 1 . .
O O1 0.7197(3) 0.30949(15) 0.08162(12) 0.0563(6) Uani d . 1 . .
O O2 0.5989(4) 0.64120(19) 0.37039(19) 0.1032(10) Uani d U 1 . .
O O3 -0.3173(2) 0.06667(13) 0.13308(11) 0.0466(5) Uani d . 1 . .
O O4 0.8593(3) -0.16354(13) 0.56584(11) 0.0487(5) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C5 . . 126.9(3) ?
O1 C1 C2 . . 127.6(3) ?
C5 C1 C2 . . 105.4(2) ?
C15 C2 C3 . . 118.1(3) ?
C15 C2 C1 . . 135.8(3) ?
C3 C2 C1 . . 106.1(2) ?
C12 C3 C2 . . 126.4(3) ?
C12 C3 C4 . . 122.5(3) ?
C2 C3 C4 . . 111.1(2) ?
C9 C4 C5 . . 126.4(2) ?
C9 C4 C3 . . 122.9(2) ?
C5 C4 C3 . . 110.6(2) ?
C6 C5 C4 . . 117.7(2) ?
C6 C5 C1 . . 135.6(2) ?
C4 C5 C1 . . 106.7(2) ?
C5 C6 C7 . . 118.2(2) ?
C5 C6 H6A . . 120.9 ?
C7 C6 H6A . . 120.9 ?
C8 C7 C6 . . 122.9(3) ?
C8 C7 H7A . . 118.5 ?
C6 C7 H7A . . 118.5 ?
C7 C8 C9 . . 120.2(3) ?
C7 C8 H8A . . 119.9 ?
C9 C8 H8A . . 119.9 ?
C4 C9 C8 . . 114.6(2) ?
C4 C9 C10 . . 115.0(2) ?
C8 C9 C10 . . 130.4(3) ?
C11 C10 C9 . . 121.9(3) ?
C11 C10 H10A . . 119.1 ?
C9 C10 H10A . . 119.1 ?
C10 C11 C12 . . 122.7(3) ?
C10 C11 H11A . . 118.7 ?
C12 C11 H11A . . 118.7 ?
C3 C12 C13 . . 114.0(3) ?
C3 C12 C11 . . 114.9(2) ?
C13 C12 C11 . . 131.0(3) ?
C14 C13 C12 . . 120.6(3) ?
C14 C13 H13A . . 119.7 ?
C12 C13 H13A . . 119.7 ?
C13 C14 C15 . . 123.1(3) ?
C13 C14 H14A . . 118.5 ?
C15 C14 H14A . . 118.5 ?
C2 C15 C14 . . 117.8(3) ?
C2 C15 H15A . . 121.1 ?
C14 C15 H15A . . 121.1 ?
O2 C16 C17 . . 128.2(4) ?
O2 C16 C20 . . 125.8(4) ?
C17 C16 C20 . . 106.1(3) ?
C30 C17 C18 . . 117.8(3) ?
C30 C17 C16 . . 136.2(4) ?
C18 C17 C16 . . 105.9(3) ?
C27 C18 C17 . . 125.6(3) ?
C27 C18 C19 . . 122.6(3) ?
C17 C18 C19 . . 111.7(3) ?
C24 C19 C20 . . 126.9(3) ?
C24 C19 C18 . . 121.5(3) ?
C20 C19 C18 . . 111.6(3) ?
C21 C20 C19 . . 117.0(4) ?
C21 C20 C16 . . 138.3(3) ?
C19 C20 C16 . . 104.7(3) ?
C20 C21 C22 . . 119.2(3) ?
C20 C21 H21A . . 120.4 ?
C22 C21 H21A . . 120.4 ?
C21 C22 C23 . . 124.0(4) ?
C21 C22 H22A . . 118.0 ?
C23 C22 H22A . . 118.0 ?
C22 C23 C24 . . 118.1(3) ?
C22 C23 H23A . . 121.0 ?
C24 C23 H23A . . 121.0 ?
C19 C24 C23 . . 114.9(3) ?
C19 C24 C25 . . 116.7(3) ?
C23 C24 C25 . . 128.4(3) ?
C26 C25 C24 . . 122.3(3) ?
C26 C25 H25A . . 118.8 ?
C24 C25 H25A . . 118.8 ?
C25 C26 C27 . . 121.5(3) ?
C25 C26 H26A . . 119.3 ?
C27 C26 H26A . . 119.3 ?
C18 C27 C28 . . 115.2(3) ?
C18 C27 C26 . . 115.3(3) ?
C28 C27 C26 . . 129.5(3) ?
C29 C28 C27 . . 120.4(3) ?
C29 C28 H28A . . 119.8 ?
C27 C28 H28A . . 119.8 ?
C28 C29 C30 . . 123.2(3) ?
C28 C29 H29A . . 118.4 ?
C30 C29 H29A . . 118.4 ?
C17 C30 C29 . . 117.7(3) ?
C17 C30 H30A . . 121.2 ?
C29 C30 H30A . . 121.2 ?
O3 C31 C35 . . 127.6(2) ?
O3 C31 C32 . . 127.0(2) ?
C35 C31 C32 . . 105.5(2) ?
C45 C32 C33 . . 118.0(2) ?
C45 C32 C31 . . 135.6(2) ?
C33 C32 C31 . . 106.4(2) ?
C42 C33 C32 . . 126.4(2) ?
C42 C33 C34 . . 123.0(2) ?
C32 C33 C34 . . 110.7(2) ?
C39 C34 C35 . . 126.5(2) ?
C39 C34 C33 . . 122.4(2) ?
C35 C34 C33 . . 111.1(2) ?
C36 C35 C34 . . 117.8(2) ?
C36 C35 C31 . . 135.8(2) ?
C34 C35 C31 . . 106.4(2) ?
C35 C36 C37 . . 118.0(2) ?
C35 C36 H36A . . 121.0 ?
C37 C36 H36A . . 121.0 ?
C38 C37 C36 . . 123.0(2) ?
C38 C37 H37A . . 118.5 ?
C36 C37 H37A . . 118.5 ?
C37 C38 C39 . . 120.4(2) ?
C37 C38 H38A . . 119.8 ?
C39 C38 H38A . . 119.8 ?
C34 C39 C38 . . 114.3(2) ?
C34 C39 C40 . . 114.7(2) ?
C38 C39 C40 . . 131.0(2) ?
C41 C40 C39 . . 122.8(2) ?
C41 C40 H40A . . 118.6 ?
C39 C40 H40A . . 118.6 ?
C40 C41 C42 . . 121.9(2) ?
C40 C41 H41A . . 119.1 ?
C42 C41 H41A . . 119.1 ?
C33 C42 C43 . . 114.6(2) ?
C33 C42 C41 . . 115.2(2) ?
C43 C42 C41 . . 130.2(3) ?
C44 C43 C42 . . 119.9(3) ?
C44 C43 H43A . . 120.1 ?
C42 C43 H43A . . 120.1 ?
C43 C44 C45 . . 123.4(2) ?
C43 C44 H44A . . 118.3 ?
C45 C44 H44A . . 118.3 ?
C32 C45 C44 . . 117.8(3) ?
C32 C45 H45A . . 121.1 ?
C44 C45 H45A . . 121.1 ?
O4 C46 C47 . . 127.3(2) ?
O4 C46 C50 . . 127.4(2) ?
C47 C46 C50 . . 105.3(2) ?
C60 C47 C48 . . 118.0(2) ?
C60 C47 C46 . . 135.6(2) ?
C48 C47 C46 . . 106.3(2) ?
C57 C48 C47 . . 126.2(2) ?
C57 C48 C49 . . 122.8(2) ?
C47 C48 C49 . . 110.9(2) ?
C54 C49 C50 . . 125.9(2) ?
C54 C49 C48 . . 123.0(3) ?
C50 C49 C48 . . 111.0(2) ?
C51 C50 C49 . . 118.0(2) ?
C51 C50 C46 . . 135.5(3) ?
C49 C50 C46 . . 106.4(2) ?
C50 C51 C52 . . 117.9(3) ?
C50 C51 H51A . . 121.0 ?
C52 C51 H51A . . 121.0 ?
C53 C52 C51 . . 122.9(3) ?
C53 C52 H52A . . 118.5 ?
C51 C52 H52A . . 118.5 ?
C52 C53 C54 . . 120.0(2) ?
C52 C53 H53A . . 120.0 ?
C54 C53 H53A . . 120.0 ?
C49 C54 C53 . . 115.2(2) ?
C49 C54 C55 . . 114.4(2) ?
C53 C54 C55 . . 130.4(2) ?
C56 C55 C54 . . 122.5(2) ?
C56 C55 H55A . . 118.8 ?
C54 C55 H55A . . 118.8 ?
C55 C56 C57 . . 122.6(3) ?
C55 C56 H56A . . 118.7 ?
C57 C56 H56A . . 118.7 ?
C48 C57 C58 . . 114.7(2) ?
C48 C57 C56 . . 114.7(2) ?
C58 C57 C56 . . 130.6(3) ?
C59 C58 C57 . . 120.4(3) ?
C59 C58 H58A . . 119.8 ?
C57 C58 H58A . . 119.8 ?
C58 C59 C60 . . 122.4(3) ?
C58 C59 H59A . . 118.8 ?
C60 C59 H59A . . 118.8 ?
C47 C60 C59 . . 118.4(2) ?
C47 C60 H60A . . 120.8 ?
C59 C60 H60A . . 120.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.213(3) ?
C1 C5 . 1.503(4) ?
C1 C2 . 1.514(4) ?
C2 C15 . 1.366(4) ?
C2 C3 . 1.393(4) ?
C3 C12 . 1.389(4) ?
C3 C4 . 1.409(4) ?
C4 C9 . 1.381(4) ?
C4 C5 . 1.393(4) ?
C5 C6 . 1.368(4) ?
C6 C7 . 1.400(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.381(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.407(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.446(4) ?
C10 C11 . 1.368(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.437(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.416(4) ?
C13 C14 . 1.369(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.411(4) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 O2 . 1.191(4) ?
C16 C17 . 1.488(5) ?
C16 C20 . 1.559(6) ?
C17 C30 . 1.380(5) ?
C17 C18 . 1.399(4) ?
C18 C27 . 1.371(4) ?
C18 C19 . 1.408(4) ?
C19 C24 . 1.379(4) ?
C19 C20 . 1.384(4) ?
C20 C21 . 1.356(5) ?
C21 C22 . 1.372(5) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.393(5) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.417(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.429(4) ?
C25 C26 . 1.334(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.475(4) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.404(4) ?
C28 C29 . 1.368(4) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.394(5) ?
C29 H29A . 0.9300 ?
C30 H30A . 0.9300 ?
C31 O3 . 1.213(3) ?
C31 C35 . 1.512(4) ?
C31 C32 . 1.516(4) ?
C32 C45 . 1.366(3) ?
C32 C33 . 1.400(3) ?
C33 C42 . 1.376(3) ?
C33 C34 . 1.413(3) ?
C34 C39 . 1.381(3) ?
C34 C35 . 1.396(3) ?
C35 C36 . 1.372(3) ?
C36 C37 . 1.405(4) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.377(4) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.417(3) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.441(3) ?
C40 C41 . 1.363(4) ?
C40 H40A . 0.9300 ?
C41 C42 . 1.438(4) ?
C41 H41A . 0.9300 ?
C42 C43 . 1.418(4) ?
C43 C44 . 1.380(4) ?
C43 H43A . 0.9300 ?
C44 C45 . 1.405(4) ?
C44 H44A . 0.9300 ?
C45 H45A . 0.9300 ?
C46 O4 . 1.214(3) ?
C46 C47 . 1.514(4) ?
C46 C50 . 1.514(4) ?
C47 C60 . 1.368(4) ?
C47 C48 . 1.396(3) ?
C48 C57 . 1.379(4) ?
C48 C49 . 1.409(4) ?
C49 C54 . 1.383(3) ?
C49 C50 . 1.392(4) ?
C50 C51 . 1.371(4) ?
C51 C52 . 1.414(4) ?
C51 H51A . 0.9300 ?
C52 C53 . 1.376(4) ?
C52 H52A . 0.9300 ?
C53 C54 . 1.408(4) ?
C53 H53A . 0.9300 ?
C54 C55 . 1.445(4) ?
C55 C56 . 1.359(4) ?
C55 H55A . 0.9300 ?
C56 C57 . 1.439(4) ?
C56 H56A . 0.9300 ?
C57 C58 . 1.417(4) ?
C58 C59 . 1.383(4) ?
C58 H58A . 0.9300 ?
C59 C60 . 1.407(4) ?
C59 H59A . 0.9300 ?
C60 H60A . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C15 . . . . 1.6(5) ?
C5 C1 C2 C15 . . . . -177.9(3) ?
O1 C1 C2 C3 . . . . 179.8(3) ?
C5 C1 C2 C3 . . . . 0.4(3) ?
C15 C2 C3 C12 . . . . 0.0(4) ?
C1 C2 C3 C12 . . . . -178.7(3) ?
C15 C2 C3 C4 . . . . 178.5(2) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C12 C3 C4 C9 . . . . 0.3(4) ?
C2 C3 C4 C9 . . . . -178.3(3) ?
C12 C3 C4 C5 . . . . 178.4(3) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C9 C4 C5 C6 . . . . -1.2(4) ?
C3 C4 C5 C6 . . . . -179.2(2) ?
C9 C4 C5 C1 . . . . 178.5(3) ?
C3 C4 C5 C1 . . . . 0.4(3) ?
O1 C1 C5 C6 . . . . -0.4(5) ?
C2 C1 C5 C6 . . . . 179.1(3) ?
O1 C1 C5 C4 . . . . -180.0(3) ?
C2 C1 C5 C4 . . . . -0.5(3) ?
C4 C5 C6 C7 . . . . -0.2(4) ?
C1 C5 C6 C7 . . . . -179.7(3) ?
C5 C6 C7 C8 . . . . 0.7(4) ?
C6 C7 C8 C9 . . . . 0.1(5) ?
C5 C4 C9 C8 . . . . 1.9(4) ?
C3 C4 C9 C8 . . . . 179.7(2) ?
C5 C4 C9 C10 . . . . -178.0(3) ?
C3 C4 C9 C10 . . . . -0.2(4) ?
C7 C8 C9 C4 . . . . -1.3(4) ?
C7 C8 C9 C10 . . . . 178.6(3) ?
C4 C9 C10 C11 . . . . -0.1(4) ?
C8 C9 C10 C11 . . . . 180.0(3) ?
C9 C10 C11 C12 . . . . 0.3(5) ?
C2 C3 C12 C13 . . . . 0.5(4) ?
C4 C3 C12 C13 . . . . -177.9(2) ?
C2 C3 C12 C11 . . . . 178.3(3) ?
C4 C3 C12 C11 . . . . -0.1(4) ?
C10 C11 C12 C3 . . . . -0.3(4) ?
C10 C11 C12 C13 . . . . 177.2(3) ?
C3 C12 C13 C14 . . . . -0.9(4) ?
C11 C12 C13 C14 . . . . -178.3(3) ?
C12 C13 C14 C15 . . . . 0.9(5) ?
C3 C2 C15 C14 . . . . 0.0(4) ?
C1 C2 C15 C14 . . . . 178.1(3) ?
C13 C14 C15 C2 . . . . -0.4(5) ?
O2 C16 C17 C30 . . . . 0.9(6) ?
C20 C16 C17 C30 . . . . -179.0(3) ?
O2 C16 C17 C18 . . . . -179.8(3) ?
C20 C16 C17 C18 . . . . 0.4(3) ?
C30 C17 C18 C27 . . . . 0.5(4) ?
C16 C17 C18 C27 . . . . -179.0(3) ?
C30 C17 C18 C19 . . . . 179.4(3) ?
C16 C17 C18 C19 . . . . -0.1(3) ?
C27 C18 C19 C24 . . . . -0.3(4) ?
C17 C18 C19 C24 . . . . -179.2(2) ?
C27 C18 C19 C20 . . . . 178.7(2) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C24 C19 C20 C21 . . . . 1.6(4) ?
C18 C19 C20 C21 . . . . -177.3(3) ?
C24 C19 C20 C16 . . . . 179.4(3) ?
C18 C19 C20 C16 . . . . 0.5(3) ?
O2 C16 C20 C21 . . . . -3.4(6) ?
C17 C16 C20 C21 . . . . 176.4(4) ?
O2 C16 C20 C19 . . . . 179.6(3) ?
C17 C16 C20 C19 . . . . -0.5(3) ?
C19 C20 C21 C22 . . . . -0.6(5) ?
C16 C20 C21 C22 . . . . -177.3(3) ?
C20 C21 C22 C23 . . . . -0.9(5) ?
C21 C22 C23 C24 . . . . 1.4(5) ?
C20 C19 C24 C23 . . . . -1.1(4) ?
C18 C19 C24 C23 . . . . 177.7(2) ?
C20 C19 C24 C25 . . . . -179.8(3) ?
C18 C19 C24 C25 . . . . -1.0(4) ?
C22 C23 C24 C19 . . . . -0.4(4) ?
C22 C23 C24 C25 . . . . 178.1(3) ?
C19 C24 C25 C26 . . . . 1.5(4) ?
C23 C24 C25 C26 . . . . -177.0(3) ?
C24 C25 C26 C27 . . . . -0.8(4) ?
C17 C18 C27 C28 . . . . 0.3(4) ?
C19 C18 C27 C28 . . . . -178.5(2) ?
C17 C18 C27 C26 . . . . 179.7(2) ?
C19 C18 C27 C26 . . . . 1.0(4) ?
C25 C26 C27 C18 . . . . -0.4(4) ?
C25 C26 C27 C28 . . . . 178.9(3) ?
C18 C27 C28 C29 . . . . -0.4(4) ?
C26 C27 C28 C29 . . . . -179.8(3) ?
C27 C28 C29 C30 . . . . -0.3(5) ?
C18 C17 C30 C29 . . . . -1.2(4) ?
C16 C17 C30 C29 . . . . 178.2(3) ?
C28 C29 C30 C17 . . . . 1.1(5) ?
O3 C31 C32 C45 . . . . 1.1(5) ?
C35 C31 C32 C45 . . . . -178.9(3) ?
O3 C31 C32 C33 . . . . -179.7(3) ?
C35 C31 C32 C33 . . . . 0.3(3) ?
C45 C32 C33 C42 . . . . 0.2(4) ?
C31 C32 C33 C42 . . . . -179.2(2) ?
C45 C32 C33 C34 . . . . 179.4(2) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C42 C33 C34 C39 . . . . -0.7(4) ?
C32 C33 C34 C39 . . . . -180.0(2) ?
C42 C33 C34 C35 . . . . 178.8(2) ?
C32 C33 C34 C35 . . . . -0.4(3) ?
C39 C34 C35 C36 . . . . 0.3(4) ?
C33 C34 C35 C36 . . . . -179.2(2) ?
C39 C34 C35 C31 . . . . -179.9(2) ?
C33 C34 C35 C31 . . . . 0.6(3) ?
O3 C31 C35 C36 . . . . -0.8(5) ?
C32 C31 C35 C36 . . . . 179.2(3) ?
O3 C31 C35 C34 . . . . 179.4(3) ?
C32 C31 C35 C34 . . . . -0.6(3) ?
C34 C35 C36 C37 . . . . -0.7(4) ?
C31 C35 C36 C37 . . . . 179.5(3) ?
C35 C36 C37 C38 . . . . 0.3(4) ?
C36 C37 C38 C39 . . . . 0.6(4) ?
C35 C34 C39 C38 . . . . 0.6(4) ?
C33 C34 C39 C38 . . . . -180.0(2) ?
C35 C34 C39 C40 . . . . -179.5(2) ?
C33 C34 C39 C40 . . . . -0.1(4) ?
C37 C38 C39 C34 . . . . -1.0(4) ?
C37 C38 C39 C40 . . . . 179.2(3) ?
C34 C39 C40 C41 . . . . 0.7(4) ?
C38 C39 C40 C41 . . . . -179.4(3) ?
C39 C40 C41 C42 . . . . -0.5(4) ?
C32 C33 C42 C43 . . . . -0.3(4) ?
C34 C33 C42 C43 . . . . -179.4(2) ?
C32 C33 C42 C41 . . . . 180.0(2) ?
C34 C33 C42 C41 . . . . 0.9(4) ?
C40 C41 C42 C33 . . . . -0.3(4) ?
C40 C41 C42 C43 . . . . -179.9(3) ?
C33 C42 C43 C44 . . . . 0.2(4) ?
C41 C42 C43 C44 . . . . 179.8(3) ?
C42 C43 C44 C45 . . . . 0.1(4) ?
C33 C32 C45 C44 . . . . 0.0(4) ?
C31 C32 C45 C44 . . . . 179.1(3) ?
C43 C44 C45 C32 . . . . -0.1(4) ?
O4 C46 C47 C60 . . . . -2.2(5) ?
C50 C46 C47 C60 . . . . 177.1(3) ?
O4 C46 C47 C48 . . . . -179.6(2) ?
C50 C46 C47 C48 . . . . -0.3(3) ?
C60 C47 C48 C57 . . . . -0.5(4) ?
C46 C47 C48 C57 . . . . 177.5(2) ?
C60 C47 C48 C49 . . . . -177.9(2) ?
C46 C47 C48 C49 . . . . 0.1(3) ?
C57 C48 C49 C54 . . . . 0.2(4) ?
C47 C48 C49 C54 . . . . 177.7(2) ?
C57 C48 C49 C50 . . . . -177.3(2) ?
C47 C48 C49 C50 . . . . 0.2(3) ?
C54 C49 C50 C51 . . . . -0.1(4) ?
C48 C49 C50 C51 . . . . 177.3(2) ?
C54 C49 C50 C46 . . . . -177.8(2) ?
C48 C49 C50 C46 . . . . -0.4(3) ?
O4 C46 C50 C51 . . . . 2.6(5) ?
C47 C46 C50 C51 . . . . -176.7(3) ?
O4 C46 C50 C49 . . . . 179.8(2) ?
C47 C46 C50 C49 . . . . 0.5(3) ?
C49 C50 C51 C52 . . . . 0.6(4) ?
C46 C50 C51 C52 . . . . 177.6(3) ?
C50 C51 C52 C53 . . . . -0.8(4) ?
C51 C52 C53 C54 . . . . 0.3(4) ?
C50 C49 C54 C53 . . . . -0.4(4) ?
C48 C49 C54 C53 . . . . -177.5(2) ?
C50 C49 C54 C55 . . . . 178.1(2) ?
C48 C49 C54 C55 . . . . 1.0(3) ?
C52 C53 C54 C49 . . . . 0.2(4) ?
C52 C53 C54 C55 . . . . -177.9(2) ?
C49 C54 C55 C56 . . . . -0.9(4) ?
C53 C54 C55 C56 . . . . 177.2(3) ?
C54 C55 C56 C57 . . . . -0.3(4) ?
C47 C48 C57 C58 . . . . 0.6(4) ?
C49 C48 C57 C58 . . . . 177.7(2) ?
C47 C48 C57 C56 . . . . -178.5(2) ?
C49 C48 C57 C56 . . . . -1.4(3) ?
C55 C56 C57 C48 . . . . 1.4(4) ?
C55 C56 C57 C58 . . . . -177.4(3) ?
C48 C57 C58 C59 . . . . -0.2(3) ?
C56 C57 C58 C59 . . . . 178.7(2) ?
C57 C58 C59 C60 . . . . -0.3(4) ?
C48 C47 C60 C59 . . . . 0.0(4) ?
C46 C47 C60 C59 . . . . -177.2(3) ?
C58 C59 C60 C47 . . . . 0.4(4) ?
O1 C1 C2 C15 . . . . 1.6(5) ?
C5 C1 C2 C15 . . . . -177.9(3) ?
O1 C1 C2 C3 . . . . 179.8(3) ?
C5 C1 C2 C3 . . . . 0.4(3) ?
C15 C2 C3 C12 . . . . 0.0(4) ?
C1 C2 C3 C12 . . . . -178.7(3) ?
C15 C2 C3 C4 . . . . 178.5(2) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C12 C3 C4 C9 . . . . 0.3(4) ?
C2 C3 C4 C9 . . . . -178.3(3) ?
C12 C3 C4 C5 . . . . 178.4(3) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C9 C4 C5 C6 . . . . -1.2(4) ?
C3 C4 C5 C6 . . . . -179.2(2) ?
C9 C4 C5 C1 . . . . 178.5(3) ?
C3 C4 C5 C1 . . . . 0.4(3) ?
O1 C1 C5 C6 . . . . -0.4(5) ?
C2 C1 C5 C6 . . . . 179.1(3) ?
O1 C1 C5 C4 . . . . -180.0(3) ?
C2 C1 C5 C4 . . . . -0.5(3) ?
C4 C5 C6 C7 . . . . -0.2(4) ?
C1 C5 C6 C7 . . . . -179.7(3) ?
C5 C6 C7 C8 . . . . 0.7(4) ?
C6 C7 C8 C9 . . . . 0.1(5) ?
C5 C4 C9 C8 . . . . 1.9(4) ?
C3 C4 C9 C8 . . . . 179.7(2) ?
C5 C4 C9 C10 . . . . -178.0(3) ?
C3 C4 C9 C10 . . . . -0.2(4) ?
C7 C8 C9 C4 . . . . -1.3(4) ?
C7 C8 C9 C10 . . . . 178.6(3) ?
C4 C9 C10 C11 . . . . -0.1(4) ?
C8 C9 C10 C11 . . . . 180.0(3) ?
C9 C10 C11 C12 . . . . 0.3(5) ?
C2 C3 C12 C13 . . . . 0.5(4) ?
C4 C3 C12 C13 . . . . -177.9(2) ?
C2 C3 C12 C11 . . . . 178.3(3) ?
C4 C3 C12 C11 . . . . -0.1(4) ?
C10 C11 C12 C3 . . . . -0.3(4) ?
C10 C11 C12 C13 . . . . 177.2(3) ?
C3 C12 C13 C14 . . . . -0.9(4) ?
C11 C12 C13 C14 . . . . -178.3(3) ?
C12 C13 C14 C15 . . . . 0.9(5) ?
C3 C2 C15 C14 . . . . 0.0(4) ?
C1 C2 C15 C14 . . . . 178.1(3) ?
C13 C14 C15 C2 . . . . -0.4(5) ?
O2 C16 C17 C30 . . . . 0.9(6) ?
C20 C16 C17 C30 . . . . -179.0(3) ?
O2 C16 C17 C18 . . . . -179.8(3) ?
C20 C16 C17 C18 . . . . 0.4(3) ?
C30 C17 C18 C27 . . . . 0.5(4) ?
C16 C17 C18 C27 . . . . -179.0(3) ?
C30 C17 C18 C19 . . . . 179.4(3) ?
C16 C17 C18 C19 . . . . -0.1(3) ?
C27 C18 C19 C24 . . . . -0.3(4) ?
C17 C18 C19 C24 . . . . -179.2(2) ?
C27 C18 C19 C20 . . . . 178.7(2) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C24 C19 C20 C21 . . . . 1.6(4) ?
C18 C19 C20 C21 . . . . -177.3(3) ?
C24 C19 C20 C16 . . . . 179.4(3) ?
C18 C19 C20 C16 . . . . 0.5(3) ?
O2 C16 C20 C21 . . . . -3.4(6) ?
C17 C16 C20 C21 . . . . 176.4(4) ?
O2 C16 C20 C19 . . . . 179.6(3) ?
C17 C16 C20 C19 . . . . -0.5(3) ?
C20 C19 C24 C23 . . . . -1.1(4) ?
C18 C19 C24 C23 . . . . 177.7(2) ?
C20 C19 C24 C25 . . . . -179.8(3) ?
C18 C19 C24 C25 . . . . -1.0(4) ?
C22 C23 C24 C19 . . . . -0.4(4) ?
C22 C23 C24 C25 . . . . 178.1(3) ?
C19 C24 C25 C26 . . . . 1.5(4) ?
C23 C24 C25 C26 . . . . -177.0(3) ?
C24 C25 C26 C27 . . . . -0.8(4) ?
C17 C18 C27 C28 . . . . 0.3(4) ?
C19 C18 C27 C28 . . . . -178.5(2) ?
C17 C18 C27 C26 . . . . 179.7(2) ?
C19 C18 C27 C26 . . . . 1.0(4) ?
C25 C26 C27 C18 . . . . -0.4(4) ?
C25 C26 C27 C28 . . . . 178.9(3) ?
C18 C27 C28 C29 . . . . -0.4(4) ?
C26 C27 C28 C29 . . . . -179.8(3) ?
C27 C28 C29 C30 . . . . -0.3(5) ?
C18 C17 C30 C29 . . . . -1.2(4) ?
C16 C17 C30 C29 . . . . 178.2(3) ?
C28 C29 C30 C17 . . . . 1.1(5) ?
O3 C31 C32 C45 . . . . 1.1(5) ?
C35 C31 C32 C45 . . . . -178.9(3) ?
O3 C31 C32 C33 . . . . -179.7(3) ?
C35 C31 C32 C33 . . . . 0.3(3) ?
C45 C32 C33 C42 . . . . 0.2(4) ?
C31 C32 C33 C42 . . . . -179.2(2) ?
C45 C32 C33 C34 . . . . 179.4(2) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C42 C33 C34 C39 . . . . -0.7(4) ?
C32 C33 C34 C39 . . . . -180.0(2) ?
C42 C33 C34 C35 . . . . 178.8(2) ?
C32 C33 C34 C35 . . . . -0.4(3) ?
C39 C34 C35 C36 . . . . 0.3(4) ?
C33 C34 C35 C36 . . . . -179.2(2) ?
C39 C34 C35 C31 . . . . -179.9(2) ?
C33 C34 C35 C31 . . . . 0.6(3) ?
O3 C31 C35 C36 . . . . -0.8(5) ?
C32 C31 C35 C36 . . . . 179.2(3) ?
O3 C31 C35 C34 . . . . 179.4(3) ?
C32 C31 C35 C34 . . . . -0.6(3) ?
C34 C35 C36 C37 . . . . -0.7(4) ?
C31 C35 C36 C37 . . . . 179.5(3) ?
C35 C36 C37 C38 . . . . 0.3(4) ?
C36 C37 C38 C39 . . . . 0.6(4) ?
C35 C34 C39 C38 . . . . 0.6(4) ?
C33 C34 C39 C38 . . . . -180.0(2) ?
C35 C34 C39 C40 . . . . -179.5(2) ?
C33 C34 C39 C40 . . . . -0.1(4) ?
C37 C38 C39 C34 . . . . -1.0(4) ?
C37 C38 C39 C40 . . . . 179.2(3) ?
C34 C39 C40 C41 . . . . 0.7(4) ?
C38 C39 C40 C41 . . . . -179.4(3) ?
C39 C40 C41 C42 . . . . -0.5(4) ?
C32 C33 C42 C43 . . . . -0.3(4) ?
C34 C33 C42 C43 . . . . -179.4(2) ?
C32 C33 C42 C41 . . . . 180.0(2) ?
C34 C33 C42 C41 . . . . 0.9(4) ?
C40 C41 C42 C33 . . . . -0.3(4) ?
C40 C41 C42 C43 . . . . -179.9(3) ?
C33 C42 C43 C44 . . . . 0.2(4) ?
C41 C42 C43 C44 . . . . 179.8(3) ?
C42 C43 C44 C45 . . . . 0.1(4) ?
C33 C32 C45 C44 . . . . 0.0(4) ?
C31 C32 C45 C44 . . . . 179.1(3) ?
C43 C44 C45 C32 . . . . -0.1(4) ?
O4 C46 C47 C60 . . . . -2.2(5) ?
C50 C46 C47 C60 . . . . 177.1(3) ?
O4 C46 C47 C48 . . . . -179.6(2) ?
C50 C46 C47 C48 . . . . -0.3(3) ?
C60 C47 C48 C57 . . . . -0.5(4) ?
C46 C47 C48 C57 . . . . 177.5(2) ?
C60 C47 C48 C49 . . . . -177.9(2) ?
C46 C47 C48 C49 . . . . 0.1(3) ?
C57 C48 C49 C54 . . . . 0.2(4) ?
C47 C48 C49 C54 . . . . 177.7(2) ?
C57 C48 C49 C50 . . . . -177.3(2) ?
C47 C48 C49 C50 . . . . 0.2(3) ?
C54 C49 C50 C51 . . . . -0.1(4) ?
C48 C49 C50 C51 . . . . 177.3(2) ?
C54 C49 C50 C46 . . . . -177.8(2) ?
C48 C49 C50 C46 . . . . -0.4(3) ?
O4 C46 C50 C51 . . . . 2.6(5) ?
C47 C46 C50 C51 . . . . -176.7(3) ?
O4 C46 C50 C49 . . . . 179.8(2) ?
C47 C46 C50 C49 . . . . 0.5(3) ?
C49 C50 C51 C52 . . . . 0.6(4) ?
C46 C50 C51 C52 . . . . 177.6(3) ?
C50 C51 C52 C53 . . . . -0.8(4) ?
C51 C52 C53 C54 . . . . 0.3(4) ?
C50 C49 C54 C53 . . . . -0.4(4) ?
C48 C49 C54 C53 . . . . -177.5(2) ?
C50 C49 C54 C55 . . . . 178.1(2) ?
C48 C49 C54 C55 . . . . 1.0(3) ?
C52 C53 C54 C49 . . . . 0.2(4) ?
C52 C53 C54 C55 . . . . -177.9(2) ?
C49 C54 C55 C56 . . . . -0.9(4) ?
C53 C54 C55 C56 . . . . 177.2(3) ?
C54 C55 C56 C57 . . . . -0.3(4) ?
C47 C48 C57 C58 . . . . 0.6(4) ?
C49 C48 C57 C58 . . . . 177.7(2) ?
C47 C48 C57 C56 . . . . -178.5(2) ?
C49 C48 C57 C56 . . . . -1.4(3) ?
C55 C56 C57 C48 . . . . 1.4(4) ?
C55 C56 C57 C58 . . . . -177.4(3) ?
C48 C57 C58 C59 . . . . -0.2(3) ?
C56 C57 C58 C59 . . . . 178.7(2) ?
C57 C58 C59 C60 . . . . -0.3(4) ?
C48 C47 C60 C59 . . . . 0.0(4) ?
C46 C47 C60 C59 . . . . -177.2(3) ?
C58 C59 C60 C47 . . . . 0.4(4) ?
C24 C23 C22 C21 . . . . 1.4(5) ?
C19 C20 C21 C22 . . . . -0.6(5) ?
C16 C20 C21 C22 . . . . -177.3(3) ?
C23 C22 C21 C20 . . . . -0.9(5) ?
