#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/86/2228643.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_2228643
loop_
_publ_author_name
'Menard, Melissa C.'
'Fronczek, Frank R.'
'Watkins, Steven F.'
'Dhar, Raj K.'
_publ_section_title
;
 (5SR,10SR,15SR)-Trimethyl
 5H,10H,15H-diindeno[1,2-a:1',2'-c]fluorene-5,10,15-tricarboxylate
 0.167-hydrate
;
_journal_coeditor_code           BH2320
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1
_journal_page_last               o2
_journal_paper_doi               10.1107/S1600536810049056
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H24 O6, 0.17H2 O'
_chemical_formula_moiety         'C33 H24 O6, 0.17(H2 O)'
_chemical_formula_sum            'C33 H24.33 O6.17'
_chemical_formula_weight         519.61
_chemical_name_systematic
;
(5SR,10SR,15SR)-Trimethyl 5H,10H,15H-
diindeno[1,2-a:1',2'-c]fluorene-5,10,15-tricarboxylate
0.167-hydrate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8527(3)
_cell_length_b                   17.3848(5)
_cell_length_c                   12.6466(3)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     2587.28(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with an Oxford Cryostreams Cryostream cooler'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+1.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                5513
_reflns_number_total             7544
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            bh2320.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228643
_cod_database_fobs_code          2228643
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_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 0.79369(14) 0.28910(9) 0.31351(13) 0.0230(3) Uani d . 1 . .
H H1 0.822 0.2455 0.2798 0.028 Uiso calc R 1 . .
C C2 0.80979(14) 0.29464(9) 0.42416(13) 0.0225(3) Uani d . 1 . .
H H2 0.8484 0.2547 0.465 0.027 Uiso calc R 1 . .
C C3 0.76940(13) 0.35885(9) 0.47593(12) 0.0193(3) Uani d . 1 . .
H H3 0.7802 0.3629 0.5514 0.023 Uiso calc R 1 . .
C C4 0.71288(12) 0.41658(8) 0.41344(12) 0.0156(3) Uani d . 1 . .
C C5 0.66194(12) 0.48950(8) 0.44248(11) 0.0155(3) Uani d . 1 . .
C C6 0.65626(12) 0.52438(8) 0.54044(11) 0.0152(3) Uani d . 1 . .
C C7 0.70284(12) 0.49746(9) 0.65152(11) 0.0166(3) Uani d . 1 . .
H H7 0.6671 0.4473 0.6675 0.02 Uiso calc R 1 . .
C C8 0.66286(12) 0.56068(9) 0.72253(12) 0.0172(3) Uani d . 1 . .
C C9 0.67516(13) 0.56468(10) 0.83230(12) 0.0215(3) Uani d . 1 . .
H H9 0.7141 0.5255 0.8744 0.026 Uiso calc R 1 . .
C C10 0.62905(15) 0.62756(10) 0.87945(13) 0.0248(3) Uani d . 1 . .
H H10 0.6358 0.6308 0.9549 0.03 Uiso calc R 1 . .
C C11 0.57345(15) 0.68576(10) 0.81902(13) 0.0251(3) Uani d . 1 . .
H H11 0.5437 0.7285 0.8534 0.03 Uiso calc R 1 . .
C C12 0.56078(14) 0.68193(9) 0.70711(13) 0.0217(3) Uani d . 1 . .
H H12 0.5229 0.7216 0.6652 0.026 Uiso calc R 1 . .
C C13 0.60539(12) 0.61825(9) 0.65917(11) 0.0160(3) Uani d . 1 . .
C C14 0.60109(12) 0.59552(8) 0.54651(11) 0.0153(3) Uani d . 1 . .
C C15 0.55157(12) 0.63095(8) 0.45422(11) 0.0150(3) Uani d . 1 . .
C C16 0.49278(12) 0.70854(8) 0.43846(11) 0.0166(3) Uani d . 1 . .
H H16 0.4267 0.7127 0.4804 0.02 Uiso calc R 1 . .
C C17 0.45486(12) 0.70999(9) 0.31791(12) 0.0174(3) Uani d . 1 . .
C C18 0.39336(14) 0.76566(9) 0.25886(13) 0.0225(3) Uani d . 1 . .
H H18 0.3672 0.8102 0.2919 0.027 Uiso calc R 1 . .
C C19 0.37067(14) 0.75483(10) 0.14951(13) 0.0236(3) Uani d . 1 . .
H H19 0.3284 0.7927 0.1075 0.028 Uiso calc R 1 . .
C C20 0.40849(13) 0.68979(10) 0.10025(12) 0.0224(3) Uani d . 1 . .
H H20 0.3917 0.6837 0.0254 0.027 Uiso calc R 1 . .
C C21 0.47157(13) 0.63294(9) 0.16088(12) 0.0191(3) Uani d . 1 . .
H H21 0.4974 0.5882 0.128 0.023 Uiso calc R 1 . .
C C22 0.49511(12) 0.64422(8) 0.27088(11) 0.0144(3) Uani d . 1 . .
C C23 0.55610(11) 0.59590(8) 0.35456(11) 0.0141(3) Uani d . 1 . .
C C24 0.61163(12) 0.52597(8) 0.34860(11) 0.0146(3) Uani d . 1 . .
C C25 0.63200(12) 0.47831(9) 0.25254(11) 0.0171(3) Uani d . 1 . .
H H25 0.5577 0.461 0.2142 0.021 Uiso calc R 1 . .
C C26 0.69733(12) 0.40907(9) 0.30261(12) 0.0174(3) Uani d . 1 . .
C C27 0.73685(13) 0.34636(9) 0.25173(13) 0.0213(3) Uani d . 1 . .
H H27 0.7256 0.3423 0.1763 0.026 Uiso calc R 1 . .
C C28 0.70202(13) 0.51795(9) 0.17463(12) 0.0205(3) Uani d . 1 . .
C C29 0.85240(15) 0.60433(11) 0.15745(15) 0.0320(4) Uani d . 1 . .
H H29A 0.9046 0.6385 0.2012 0.048 Uiso calc R 1 . .
H H29B 0.8088 0.6342 0.1009 0.048 Uiso calc R 1 . .
H H29C 0.896 0.5644 0.1256 0.048 Uiso calc R 1 . .
C C30 0.57751(13) 0.77331(9) 0.46472(11) 0.0177(3) Uani d . 1 . .
C C31 0.60352(18) 0.90226(10) 0.51643(17) 0.0366(5) Uani d . 1 . .
H H31G 0.5615 0.9461 0.5408 0.055 Uiso calc R 1 . .
H H31H 0.6338 0.9159 0.4501 0.055 Uiso calc R 1 . .
H H31I 0.6664 0.889 0.5709 0.055 Uiso calc R 1 . .
C C32 0.83138(13) 0.49074(10) 0.67208(12) 0.0208(3) Uani d . 1 . .
C C33 1.00581(15) 0.54451(13) 0.64120(19) 0.0433(5) Uani d . 1 . .
H H33D 1.0363 0.5858 0.6002 0.065 Uiso calc R 1 . .
H H33E 1.0372 0.4951 0.6216 0.065 Uiso calc R 1 . .
H H33F 1.0269 0.5538 0.7174 0.065 Uiso calc R 1 . .
O O1 0.88051(11) 0.44471(9) 0.73200(11) 0.0396(4) Uani d . 1 . .
O O2 0.52757(11) 0.83658(7) 0.49782(11) 0.0289(3) Uani d . 1 . .
O O3 0.77526(10) 0.56870(8) 0.22343(9) 0.0277(3) Uani d . 1 . .
O O4 0.67626(9) 0.76970(6) 0.45266(9) 0.0206(2) Uani d . 1 . .
O O5 0.88321(10) 0.54280(8) 0.61814(11) 0.0322(3) Uani d . 1 . .
O O6 0.69483(12) 0.50293(8) 0.08116(9) 0.0307(3) Uani d . 1 . .
O O7 0.8591(7) 0.6664(5) 0.3989(7) 0.039(3) Uani d P 0.167(5) . .
H H7A 0.8306 0.6321 0.3376 0.047 Uiso d PR 0.167(5) . .
H H7B 0.798 0.7012 0.4172 0.047 Uiso d PR 0.167(5) . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C27 C1 C2 . . 120.97(15) ?
C27 C1 H1 . . 119.5 ?
C2 C1 H1 . . 119.5 ?
C1 C2 C3 . . 120.59(14) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 118.25(14) ?
C4 C3 H3 . . 120.9 ?
C2 C3 H3 . . 120.9 ?
C26 C4 C3 . . 119.79(14) ?
C26 C4 C5 . . 108.80(12) ?
C3 C4 C5 . . 131.42(14) ?
C6 C5 C24 . . 119.55(13) ?
C6 C5 C4 . . 131.68(13) ?
C24 C5 C4 . . 108.77(12) ?
C5 C6 C14 . . 120.37(13) ?
C5 C6 C7 . . 129.73(13) ?
C14 C6 C7 . . 109.90(12) ?
C32 C7 C6 . . 115.34(12) ?
C32 C7 C8 . . 109.23(12) ?
C6 C7 C8 . . 102.56(12) ?
C32 C7 H7 . . 109.8 ?
C6 C7 H7 . . 109.8 ?
C8 C7 H7 . . 109.8 ?
C9 C8 C13 . . 121.54(14) ?
C9 C8 C7 . . 128.58(14) ?
C13 C8 C7 . . 109.86(12) ?
C8 C9 C10 . . 118.16(15) ?
C8 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
C11 C10 C9 . . 121.57(15) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C10 C11 C12 . . 120.44(15) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C13 C12 C11 . . 118.29(15) ?
C13 C12 H12 . . 120.9 ?
C11 C12 H12 . . 120.9 ?
C12 C13 C8 . . 119.98(13) ?
C12 C13 C14 . . 131.40(14) ?
C8 C13 C14 . . 108.58(13) ?
C15 C14 C6 . . 119.87(13) ?
C15 C14 C13 . . 131.07(14) ?
C6 C14 C13 . . 109.04(12) ?
C14 C15 C23 . . 120.27(13) ?
C14 C15 C16 . . 130.23(13) ?
C23 C15 C16 . . 109.43(12) ?
C30 C16 C15 . . 110.38(12) ?
C30 C16 C17 . . 108.19(12) ?
C15 C16 C17 . . 102.70(12) ?
C30 C16 H16 . . 111.7 ?
C15 C16 H16 . . 111.7 ?
C17 C16 H16 . . 111.7 ?
C18 C17 C22 . . 121.96(14) ?
C18 C17 C16 . . 128.51(14) ?
C22 C17 C16 . . 109.52(12) ?
C17 C18 C19 . . 118.14(15) ?
C17 C18 H18 . . 120.9 ?
C19 C18 H18 . . 120.9 ?
C18 C19 C20 . . 121.43(15) ?
C18 C19 H19 . . 119.3 ?
C20 C19 H19 . . 119.3 ?
C19 C20 C21 . . 120.32(14) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C22 C21 C20 . . 118.18(14) ?
C22 C21 H21 . . 120.9 ?
C20 C21 H21 . . 120.9 ?
C17 C22 C21 . . 119.97(13) ?
C17 C22 C23 . . 108.91(12) ?
C21 C22 C23 . . 131.10(14) ?
C24 C23 C15 . . 119.79(13) ?
C24 C23 C22 . . 130.99(13) ?
C15 C23 C22 . . 109.21(12) ?
C23 C24 C5 . . 120.14(13) ?
C23 C24 C25 . . 130.15(13) ?
C5 C24 C25 . . 109.69(13) ?
C24 C25 C28 . . 114.97(13) ?
C24 C25 C26 . . 102.73(11) ?
C28 C25 C26 . . 109.61(12) ?
C24 C25 H25 . . 109.8 ?
C28 C25 H25 . . 109.8 ?
C26 C25 H25 . . 109.8 ?
C27 C26 C4 . . 122.10(14) ?
C27 C26 C25 . . 127.92(14) ?
C4 C26 C25 . . 109.98(12) ?
C26 C27 C1 . . 118.29(15) ?
C26 C27 H27 . . 120.9 ?
C1 C27 H27 . . 120.9 ?
O6 C28 O3 . . 124.25(15) ?
O6 C28 C25 . . 123.77(15) ?
O3 C28 C25 . . 111.92(13) ?
O3 C29 H29A . . 109.5 ?
O3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
O3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O4 C30 O2 . . 123.84(14) ?
O4 C30 C16 . . 124.26(14) ?
O2 C30 C16 . . 111.82(12) ?
O2 C31 H31G . . 109.5 ?
O2 C31 H31H . . 109.5 ?
H31G C31 H31H . . 109.5 ?
O2 C31 H31I . . 109.5 ?
H31G C31 H31I . . 109.5 ?
H31H C31 H31I . . 109.5 ?
O1 C32 O5 . . 123.93(15) ?
O1 C32 C7 . . 123.98(14) ?
O5 C32 C7 . . 112.08(13) ?
O5 C33 H33D . . 109.5 ?
O5 C33 H33E . . 109.5 ?
H33D C33 H33E . . 109.5 ?
O5 C33 H33F . . 109.5 ?
H33D C33 H33F . . 109.5 ?
H33E C33 H33F . . 109.5 ?
C30 O2 C31 . . 114.00(13) ?
C28 O3 C29 . . 115.87(14) ?
C32 O5 C33 . . 115.18(14) ?
H7A O7 H7B . . 110.8 ?
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 C27 . 1.389(2) ?
C1 C2 . 1.393(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.407(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.398(2) ?
C3 H3 . 0.95 ?
C4 C26 . 1.398(2) ?
C4 C5 . 1.470(2) ?
C5 C6 . 1.388(2) ?
C5 C24 . 1.414(2) ?
C6 C14 . 1.405(2) ?
C6 C7 . 1.5205(19) ?
C7 C32 . 1.519(2) ?
C7 C8 . 1.530(2) ?
C7 H7 . 1 ?
C8 C9 . 1.380(2) ?
C8 C13 . 1.406(2) ?
C9 C10 . 1.388(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.386(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.407(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.396(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.4736(19) ?
C14 C15 . 1.387(2) ?
C15 C23 . 1.407(2) ?
C15 C16 . 1.520(2) ?
C16 C30 . 1.519(2) ?
C16 C17 . 1.537(2) ?
C16 H16 . 1 ?
C17 C18 . 1.377(2) ?
C17 C22 . 1.399(2) ?
C18 C19 . 1.390(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.391(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.410(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.400(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.4715(19) ?
C23 C24 . 1.389(2) ?
C24 C25 . 1.513(2) ?
C25 C28 . 1.526(2) ?
C25 C26 . 1.527(2) ?
C25 H25 . 1 ?
C26 C27 . 1.376(2) ?
C27 H27 . 0.95 ?
C28 O6 . 1.2036(19) ?
C28 O3 . 1.336(2) ?
C29 O3 . 1.4485(19) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 O4 . 1.1999(18) ?
C30 O2 . 1.3396(18) ?
C31 O2 . 1.456(2) ?
C31 H31G . 0.98 ?
C31 H31H . 0.98 ?
C31 H31I . 0.98 ?
C32 O1 . 1.204(2) ?
C32 O5 . 1.3274(19) ?
C33 O5 . 1.448(2) ?
C33 H33D . 0.98 ?
C33 H33E . 0.98 ?
C33 H33F . 0.98 ?
O7 H7A . 1.00 ?
O7 H7B . 0.99 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O3 . 1.00 1.87 2.876(9) 179 yes
O7 H7B O4 . 0.99 1.96 2.955(9) 180 yes
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
C27 C1 C2 C3 . . . . -0.5(2) ?
C1 C2 C3 C4 . . . . 0.0(2) ?
C2 C3 C4 C26 . . . . 0.4(2) ?
C2 C3 C4 C5 . . . . -179.76(15) ?
C26 C4 C5 C6 . . . . -178.57(15) ?
C3 C4 C5 C6 . . . . 1.6(3) ?
C26 C4 C5 C24 . . . . 1.76(16) ?
C3 C4 C5 C24 . . . . -178.07(15) ?
C24 C5 C6 C14 . . . . -0.1(2) ?
C4 C5 C6 C14 . . . . -179.74(14) ?
C24 C5 C6 C7 . . . . 180.00(13) ?
C4 C5 C6 C7 . . . . 0.4(3) ?
C5 C6 C7 C32 . . . . 63.6(2) ?
C14 C6 C7 C32 . . . . -116.28(14) ?
C5 C6 C7 C8 . . . . -177.77(14) ?
C14 C6 C7 C8 . . . . 2.33(15) ?
C32 C7 C8 C9 . . . . -61.07(19) ?
C6 C7 C8 C9 . . . . 176.11(15) ?
C32 C7 C8 C13 . . . . 120.30(13) ?
C6 C7 C8 C13 . . . . -2.53(15) ?
C13 C8 C9 C10 . . . . 0.0(2) ?
C7 C8 C9 C10 . . . . -178.52(15) ?
C8 C9 C10 C11 . . . . -1.0(2) ?
C9 C10 C11 C12 . . . . 0.9(3) ?
C10 C11 C12 C13 . . . . 0.1(2) ?
C11 C12 C13 C8 . . . . -1.0(2) ?
C11 C12 C13 C14 . . . . 176.35(15) ?
C9 C8 C13 C12 . . . . 1.0(2) ?
C7 C8 C13 C12 . . . . 179.78(13) ?
C9 C8 C13 C14 . . . . -176.90(14) ?
C7 C8 C13 C14 . . . . 1.85(16) ?
C5 C6 C14 C15 . . . . 0.3(2) ?
C7 C6 C14 C15 . . . . -179.79(12) ?
C5 C6 C14 C13 . . . . 178.73(13) ?
C7 C6 C14 C13 . . . . -1.36(16) ?
C12 C13 C14 C15 . . . . 0.3(3) ?
C8 C13 C14 C15 . . . . 177.88(14) ?
C12 C13 C14 C6 . . . . -177.92(15) ?
C8 C13 C14 C6 . . . . -0.32(16) ?
C6 C14 C15 C23 . . . . 0.1(2) ?
C13 C14 C15 C23 . . . . -177.89(14) ?
C6 C14 C15 C16 . . . . -176.64(14) ?
C13 C14 C15 C16 . . . . 5.3(3) ?
C14 C15 C16 C30 . . . . 66.79(19) ?
C23 C15 C16 C30 . . . . -110.26(13) ?
C14 C15 C16 C17 . . . . -178.06(14) ?
C23 C15 C16 C17 . . . . 4.89(15) ?
C30 C16 C17 C18 . . . . -65.91(19) ?
C15 C16 C17 C18 . . . . 177.36(15) ?
C30 C16 C17 C22 . . . . 112.63(14) ?
C15 C16 C17 C22 . . . . -4.11(15) ?
C22 C17 C18 C19 . . . . 0.5(2) ?
C16 C17 C18 C19 . . . . 178.93(15) ?
C17 C18 C19 C20 . . . . 0.1(2) ?
C18 C19 C20 C21 . . . . -0.1(3) ?
C19 C20 C21 C22 . . . . -0.3(2) ?
C18 C17 C22 C21 . . . . -1.1(2) ?
C16 C17 C22 C21 . . . . -179.71(13) ?
C18 C17 C22 C23 . . . . -179.42(14) ?
C16 C17 C22 C23 . . . . 1.93(16) ?
C20 C21 C22 C17 . . . . 0.9(2) ?
C20 C21 C22 C23 . . . . 178.87(14) ?
C14 C15 C23 C24 . . . . -0.8(2) ?
C16 C15 C23 C24 . . . . 176.61(12) ?
C14 C15 C23 C22 . . . . 178.59(12) ?
C16 C15 C23 C22 . . . . -4.01(15) ?
C17 C22 C23 C24 . . . . -179.42(14) ?
C21 C22 C23 C24 . . . . 2.5(3) ?
C17 C22 C23 C15 . . . . 1.29(16) ?
C21 C22 C23 C15 . . . . -176.82(15) ?
C15 C23 C24 C5 . . . . 1.0(2) ?
C22 C23 C24 C5 . . . . -178.24(14) ?
C15 C23 C24 C25 . . . . -177.60(14) ?
C22 C23 C24 C25 . . . . 3.2(3) ?
C6 C5 C24 C23 . . . . -0.5(2) ?
C4 C5 C24 C23 . . . . 179.17(12) ?
C6 C5 C24 C25 . . . . 178.31(12) ?
C4 C5 C24 C25 . . . . -1.98(16) ?
C23 C24 C25 C28 . . . . 61.1(2) ?
C5 C24 C25 C28 . . . . -117.57(14) ?
C23 C24 C25 C26 . . . . -179.88(14) ?
C5 C24 C25 C26 . . . . 1.42(15) ?
C3 C4 C26 C27 . . . . -0.5(2) ?
C5 C4 C26 C27 . . . . 179.63(14) ?
C3 C4 C26 C25 . . . . 179.02(13) ?
C5 C4 C26 C25 . . . . -0.83(16) ?
C24 C25 C26 C27 . . . . 179.18(15) ?
C28 C25 C26 C27 . . . . -58.1(2) ?
C24 C25 C26 C4 . . . . -0.33(15) ?
C28 C25 C26 C4 . . . . 122.35(13) ?
C4 C26 C27 C1 . . . . 0.1(2) ?
C25 C26 C27 C1 . . . . -179.35(14) ?
C2 C1 C27 C26 . . . . 0.4(2) ?
C24 C25 C28 O6 . . . . -153.27(15) ?
C26 C25 C28 O6 . . . . 91.65(18) ?
C24 C25 C28 O3 . . . . 29.38(18) ?
C26 C25 C28 O3 . . . . -85.70(15) ?
C15 C16 C30 O4 . . . . 30.93(19) ?
C17 C16 C30 O4 . . . . -80.72(18) ?
C15 C16 C30 O2 . . . . -152.33(12) ?
C17 C16 C30 O2 . . . . 96.02(14) ?
C6 C7 C32 O1 . . . . -148.97(17) ?
C8 C7 C32 O1 . . . . 96.20(19) ?
C6 C7 C32 O5 . . . . 32.53(19) ?
C8 C7 C32 O5 . . . . -82.31(16) ?
O4 C30 O2 C31 . . . . 1.1(2) ?
C16 C30 O2 C31 . . . . -175.64(14) ?
O6 C28 O3 C29 . . . . -2.5(2) ?
C25 C28 O3 C29 . . . . 174.81(13) ?
O1 C32 O5 C33 . . . . -3.9(3) ?
C7 C32 O5 C33 . . . . 174.59(16) ?
